Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Fujita, Makoto' 'Biradha, Kumar' _publ_contact_author_name 'Prof Makoto Fujita' _publ_contact_author_address ; Department of Applied Chemistry Nagoya University Graduate School of Engineering Japan Science and Technology Corpor Chikusaku Nagoya 464-8603 JAPAN ; _publ_contact_author_email 'MFUJITA@APPCHEM.T.U-TOKYO.AC.JP' _publ_section_title ; A "Three-in-one" Crystal of Coordination Networks ; data_2 _database_code_CSD 184121 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C181 H172 Cd6 N26 O45' _chemical_formula_weight 4105.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 14.5860(11) _cell_length_b 15.9383(12) _cell_length_c 20.4614(15) _cell_angle_alpha 79.1710(10) _cell_angle_beta 74.1830(10) _cell_angle_gamma 82.2190(10) _cell_volume 4477.3(6) _cell_formula_units_Z 1 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Needles _exptl_crystal_colour White _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2088 _exptl_absorpt_coefficient_mu 0.787 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8585 _exptl_absorpt_correction_T_max 0.8911 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29163 _diffrn_reflns_av_R_equivalents 0.0180 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 28.10 _reflns_number_total 23974 _reflns_number_gt 20413 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 23974 _refine_ls_number_parameters 2323 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0433 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0829 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_restrained_S_all 0.950 _refine_ls_shift/su_max 0.078 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.64355(2) -0.30115(3) 0.466556(16) 0.03644(9) Uani 1 1 d . . . Cd2 Cd 0.11771(2) -0.83387(3) 1.454724(17) 0.03801(9) Uani 1 1 d . . . Cd3 Cd -0.18963(2) -0.59532(2) 1.191696(16) 0.02932(8) Uani 1 1 d . . . Cd4 Cd 0.78299(2) -0.13966(3) 0.539930(17) 0.03646(9) Uani 1 1 d . . . Cd5 Cd 0.53152(2) 0.05922(2) 0.872277(19) 0.03734(9) Uani 1 1 d . . . Cd6 Cd 0.28665(2) -0.63385(2) 1.542381(17) 0.03321(8) Uani 1 1 d . . . N11A N -0.2787(3) -0.4630(3) 1.1889(2) 0.0376(10) Uani 1 1 d . . . C11A C -0.2609(4) -0.3996(4) 1.1349(3) 0.0508(16) Uani 1 1 d . . . H11A H -0.2085 -0.4094 1.0969 0.061 Uiso 1 1 calc R . . C12A C -0.3138(3) -0.3213(4) 1.1312(3) 0.0488(15) Uani 1 1 d . . . H12A H -0.2979 -0.2785 1.0918 0.059 Uiso 1 1 calc R . . C13A C -0.3920(3) -0.3058(3) 1.1870(2) 0.0317(10) Uani 1 1 d . . . C14A C -0.4089(3) -0.3702(3) 1.2428(2) 0.0318(10) Uani 1 1 d . . . H14A H -0.4599 -0.3620 1.2820 0.038 Uiso 1 1 calc R . . C15A C -0.3516(3) -0.4474(3) 1.2420(2) 0.0353(11) Uani 1 1 d . . . H15A H -0.3651 -0.4909 1.2811 0.042 Uiso 1 1 calc R . . C21A C -0.4524(3) -0.2239(3) 1.1850(3) 0.0326(11) Uani 1 1 d . . . C22A C -0.4901(3) -0.1863(3) 1.2445(3) 0.0355(11) Uani 1 1 d . . . H22A H -0.4731 -0.2123 1.2858 0.043 Uiso 1 1 calc R . . C23A C -0.5513(3) -0.1125(3) 1.2444(3) 0.0350(11) Uani 1 1 d . . . H23A H -0.5744 -0.0877 1.2853 0.042 Uiso 1 1 calc R . . C24A C -0.5802(3) -0.0731(3) 1.1846(3) 0.0315(10) Uani 1 1 d . . . C25A C -0.5401(3) -0.1104(3) 1.1246(3) 0.0366(11) Uani 1 1 d . . . H25A H -0.5571 -0.0850 1.0831 0.044 Uiso 1 1 calc R . . C26A C -0.4775(3) -0.1824(3) 1.1249(3) 0.0366(11) Uani 1 1 d . . . H26A H -0.4503 -0.2048 1.0832 0.044 Uiso 1 1 calc R . . C31A C -0.6547(3) -0.0004(3) 1.1855(3) 0.0332(10) Uani 1 1 d . . . C32A C -0.6609(3) 0.0568(3) 1.1254(3) 0.0387(12) Uani 1 1 d . . . H32A H -0.6126 0.0525 1.0839 0.046 Uiso 1 1 calc R . . C33A C -0.7365(3) 0.1193(3) 1.1257(3) 0.0369(11) Uani 1 1 d . . . H33A H -0.7390 0.1573 1.0844 0.044 Uiso 1 1 calc R . . C34A C -0.8094(3) 0.1281(3) 1.1854(2) 0.0285(10) Uani 1 1 d . . . C35A C -0.7997(3) 0.0735(3) 1.2464(2) 0.0350(11) Uani 1 1 d . . . H35A H -0.8461 0.0796 1.2884 0.042 Uiso 1 1 calc R . . C36A C -0.7243(3) 0.0113(3) 1.2462(2) 0.0361(11) Uani 1 1 d . . . H36A H -0.7194 -0.0243 1.2881 0.043 Uiso 1 1 calc R . . N41A N -1.0589(2) 0.3066(3) 1.18520(18) 0.0297(9) Uani 1 1 d . . . C41A C -0.9790(3) 0.3126(4) 1.1331(2) 0.0382(12) Uani 1 1 d . . . H41A H -0.9792 0.3576 1.0954 0.046 Uiso 1 1 calc R . . C42A C -0.8978(4) 0.2580(3) 1.1312(2) 0.0388(12) Uani 1 1 d . . . H42A H -0.8433 0.2667 1.0935 0.047 Uiso 1 1 calc R . . C43A C -0.8948(3) 0.1892(3) 1.1847(2) 0.0281(10) Uani 1 1 d . . . C44A C -0.9776(3) 0.1819(3) 1.2383(2) 0.0319(10) Uani 1 1 d . . . H44A H -0.9802 0.1362 1.2758 0.038 Uiso 1 1 calc R . . C45A C -1.0564(3) 0.2414(3) 1.2369(2) 0.0305(10) Uani 1 1 d . . . H45A H -1.1114 0.2355 1.2746 0.037 Uiso 1 1 calc R . . N11B N 0.4263(3) 0.1767(3) 0.8823(2) 0.0384(10) Uani 1 1 d . . . C11B C 0.4457(3) 0.2499(4) 0.8400(3) 0.0414(12) Uani 1 1 d . . . H11B H 0.5076 0.2536 0.8095 0.050 Uiso 1 1 calc R . . C12B C 0.3809(3) 0.3201(3) 0.8384(3) 0.0382(12) Uani 1 1 d . . . H12B H 0.3972 0.3710 0.8069 0.046 Uiso 1 1 calc R . . C13B C 0.2911(3) 0.3156(3) 0.8834(3) 0.0336(11) Uani 1 1 d . . . C14B C 0.2712(3) 0.2401(3) 0.9291(3) 0.0353(11) Uani 1 1 d . . . H14B H 0.2107 0.2354 0.9614 0.042 Uiso 1 1 calc R . . C15B C 0.3413(3) 0.1718(4) 0.9268(3) 0.0386(12) Uani 1 1 d . . . H15B H 0.3280 0.1200 0.9580 0.046 Uiso 1 1 calc R . . C21B C 0.2166(3) 0.3890(3) 0.8825(3) 0.0347(11) Uani 1 1 d . . . C22B C 0.1609(3) 0.4161(4) 0.9431(3) 0.0395(12) Uani 1 1 d . . . H22B H 0.1690 0.3857 0.9860 0.047 Uiso 1 1 calc R . . C23B C 0.0944(3) 0.4858(3) 0.9420(3) 0.0377(11) Uani 1 1 d . . . H23B H 0.0580 0.5034 0.9841 0.045 Uiso 1 1 calc R . . C24B C 0.0797(3) 0.5314(3) 0.8795(3) 0.0353(11) Uani 1 1 d . . . C25B C 0.1346(3) 0.5042(4) 0.8187(3) 0.0406(12) Uani 1 1 d . . . H25B H 0.1252 0.5336 0.7757 0.049 Uiso 1 1 calc R . . C26B C 0.2033(3) 0.4339(3) 0.8203(3) 0.0385(12) Uani 1 1 d . . . H26B H 0.2411 0.4167 0.7785 0.046 Uiso 1 1 calc R . . C31B C 0.0055(3) 0.6056(3) 0.8789(3) 0.0348(11) Uani 1 1 d . . . C32B C -0.0323(3) 0.6458(3) 0.9357(3) 0.0353(11) Uani 1 1 d . . . H32B H -0.0098 0.6266 0.9759 0.042 Uiso 1 1 calc R . . C33B C -0.1024(3) 0.7136(3) 0.9352(3) 0.0353(11) Uani 1 1 d . . . H33B H -0.1290 0.7390 0.9755 0.042 Uiso 1 1 calc R . . C34B C -0.1346(3) 0.7456(3) 0.8755(2) 0.0313(10) Uani 1 1 d . . . C35B C -0.0941(3) 0.7053(3) 0.8173(3) 0.0334(11) Uani 1 1 d . . . H35B H -0.1140 0.7257 0.7762 0.040 Uiso 1 1 calc R . . C36B C -0.0269(3) 0.6375(3) 0.8192(3) 0.0348(11) Uani 1 1 d . . . H36B H -0.0012 0.6109 0.7795 0.042 Uiso 1 1 calc R . . N41B N -0.3514(3) 0.9528(3) 0.8721(2) 0.0329(9) Uani 1 1 d . . . C41B C -0.3548(3) 0.8928(4) 0.9280(3) 0.0392(12) Uani 1 1 d . . . H41B H -0.4072 0.8970 0.9671 0.047 Uiso 1 1 calc R . . C42B C -0.2861(3) 0.8259(3) 0.9312(3) 0.0376(11) Uani 1 1 d . . . H42B H -0.2914 0.7848 0.9719 0.045 Uiso 1 1 calc R . . C43B C -0.2073(3) 0.8180(3) 0.8741(2) 0.0312(10) Uani 1 1 d . . . C44B C -0.2046(3) 0.8810(3) 0.8177(3) 0.0356(11) Uani 1 1 d . . . H44B H -0.1526 0.8789 0.7780 0.043 Uiso 1 1 calc R . . C45B C -0.2763(3) 0.9475(3) 0.8177(3) 0.0366(11) Uani 1 1 d . . . H45B H -0.2722 0.9904 0.7781 0.044 Uiso 1 1 calc R . . N11C N -0.1984(3) -0.6066(3) 1.07967(19) 0.0298(9) Uani 1 1 d . . . C11C C -0.2531(5) -0.6590(4) 1.0663(3) 0.0543(16) Uani 1 1 d . . . H11C H -0.2913 -0.6941 1.1038 0.065 Uiso 1 1 calc R . . C12C C -0.2567(5) -0.6642(4) 1.0005(3) 0.0577(17) Uani 1 1 d . . . H12C H -0.2978 -0.7015 0.9939 0.069 Uiso 1 1 calc R . . C13C C -0.2005(3) -0.6154(3) 0.9438(2) 0.0296(10) Uani 1 1 d . . . C14C C -0.1474(4) -0.5618(5) 0.9581(3) 0.0593(18) Uani 1 1 d . . . H14C H -0.1091 -0.5255 0.9216 0.071 Uiso 1 1 calc R . . C15C C -0.1483(4) -0.5589(5) 1.0267(3) 0.0586(18) Uani 1 1 d . . . H15C H -0.1102 -0.5200 1.0348 0.070 Uiso 1 1 calc R . . C21C C -0.2004(3) -0.6189(3) 0.8710(2) 0.0328(11) Uani 1 1 d . . . C22C C -0.2341(3) -0.6871(3) 0.8542(2) 0.0327(10) Uani 1 1 d . . . H22C H -0.2589 -0.7324 0.8894 0.039 Uiso 1 1 calc R . . C23C C -0.2320(3) -0.6899(3) 0.7863(2) 0.0349(11) Uani 1 1 d . . . H23C H -0.2561 -0.7368 0.7758 0.042 Uiso 1 1 calc R . . C24C C -0.1950(3) -0.6250(3) 0.7332(2) 0.0314(10) Uani 1 1 d . . . C25C C -0.1617(4) -0.5569(4) 0.7506(2) 0.0429(13) Uani 1 1 d . . . H25C H -0.1362 -0.5119 0.7154 0.051 Uiso 1 1 calc R . . C26C C -0.1652(4) -0.5534(4) 0.8187(3) 0.0437(13) Uani 1 1 d . . . H26C H -0.1432 -0.5055 0.8295 0.052 Uiso 1 1 calc R . . C31C C -0.1938(3) -0.6268(3) 0.6608(2) 0.0300(10) Uani 1 1 d . . . C32C C -0.2543(3) -0.6744(4) 0.6435(2) 0.0406(13) Uani 1 1 d . . . H32C H -0.2951 -0.7099 0.6789 0.049 Uiso 1 1 calc R . . C33C C -0.2563(4) -0.6711(4) 0.5755(2) 0.0410(13) Uani 1 1 d . . . H33C H -0.2995 -0.7034 0.5655 0.049 Uiso 1 1 calc R . . C34C C -0.1957(3) -0.6211(3) 0.5215(2) 0.0298(10) Uani 1 1 d . . . C35C C -0.1341(3) -0.5749(3) 0.5387(2) 0.0314(10) Uani 1 1 d . . . H35C H -0.0923 -0.5403 0.5032 0.038 Uiso 1 1 calc R . . C36C C -0.1320(3) -0.5781(3) 0.6063(2) 0.0342(11) Uani 1 1 d . . . H36C H -0.0879 -0.5466 0.6161 0.041 Uiso 1 1 calc R . . N41C N -0.2001(3) -0.6056(3) 0.31025(18) 0.0271(8) Uani 1 1 d . . . C41C C -0.2773(3) -0.6239(3) 0.3624(2) 0.0313(10) Uani 1 1 d . . . H41C H -0.3338 -0.6334 0.3514 0.038 Uiso 1 1 calc R . . C42C C -0.2795(3) -0.6298(3) 0.4305(2) 0.0310(10) Uani 1 1 d . . . H42C H -0.3363 -0.6430 0.4650 0.037 Uiso 1 1 calc R . . C43C C -0.1974(3) -0.6163(3) 0.4489(2) 0.0273(10) Uani 1 1 d . . . C44C C -0.1175(3) -0.5987(3) 0.3952(2) 0.0310(11) Uani 1 1 d . . . H44C H -0.0596 -0.5905 0.4050 0.037 Uiso 1 1 calc R . . C45C C -0.1209(3) -0.5929(3) 0.3279(2) 0.0307(10) Uani 1 1 d . . . H45C H -0.0652 -0.5793 0.2924 0.037 Uiso 1 1 calc R . . N11D N 0.8437(3) -0.0920(3) 0.42816(19) 0.0329(9) Uani 1 1 d . . . C11D C 0.8079(4) -0.0168(4) 0.3993(2) 0.0393(12) Uani 1 1 d . . . H11D H 0.7589 0.0158 0.4277 0.047 Uiso 1 1 calc R . . C12D C 0.8388(3) 0.0157(4) 0.3305(3) 0.0378(12) Uani 1 1 d . . . H12D H 0.8124 0.0702 0.3126 0.045 Uiso 1 1 calc R . . C13D C 0.9086(3) -0.0314(3) 0.2871(2) 0.0320(11) Uani 1 1 d . . . C14D C 0.9446(3) -0.1098(3) 0.3173(2) 0.0345(11) Uani 1 1 d . . . H14D H 0.9924 -0.1444 0.2900 0.041 Uiso 1 1 calc R . . C15D C 0.9112(3) -0.1373(4) 0.3863(3) 0.0404(13) Uani 1 1 d . . . H15D H 0.9372 -0.1911 0.4056 0.048 Uiso 1 1 calc R . . C21D C 0.9413(3) 0.0016(3) 0.2130(2) 0.0286(10) Uani 1 1 d . . . C22D C 1.0349(3) -0.0193(3) 0.1755(2) 0.0297(10) Uani 1 1 d . . . H22D H 1.0771 -0.0579 0.1974 0.036 Uiso 1 1 calc R . . C23D C 1.0668(3) 0.0158(3) 0.1066(2) 0.0334(11) Uani 1 1 d . . . H23D H 1.1308 0.0015 0.0823 0.040 Uiso 1 1 calc R . . C24D C 1.0063(3) 0.0718(3) 0.0726(2) 0.0308(11) Uani 1 1 d . . . C25D C 0.9113(3) 0.0913(3) 0.1095(2) 0.0357(11) Uani 1 1 d . . . H25D H 0.8684 0.1282 0.0872 0.043 Uiso 1 1 calc R . . C26D C 0.8804(3) 0.0568(3) 0.1785(2) 0.0335(11) Uani 1 1 d . . . H26D H 0.8164 0.0709 0.2029 0.040 Uiso 1 1 calc R . . C31D C 1.0401(3) 0.1104(3) -0.0007(2) 0.0345(11) Uani 1 1 d . . . C32D C 1.1066(3) 0.0640(4) -0.0480(2) 0.0357(11) Uani 1 1 d . . . H32D H 1.1301 0.0071 -0.0330 0.043 Uiso 1 1 calc R . . C33D C 1.1376(4) 0.1007(4) -0.1160(3) 0.0390(12) Uani 1 1 d . . . H33D H 1.1830 0.0689 -0.1472 0.047 Uiso 1 1 calc R . . C34D C 1.1033(3) 0.1836(4) -0.1396(2) 0.0355(12) Uani 1 1 d . . . C35D C 1.0372(3) 0.2294(4) -0.0936(2) 0.0371(12) Uani 1 1 d . . . H35D H 1.0129 0.2858 -0.1093 0.044 Uiso 1 1 calc R . . C36D C 1.0064(4) 0.1937(4) -0.0253(3) 0.0379(12) Uani 1 1 d . . . H36D H 0.9616 0.2262 0.0056 0.045 Uiso 1 1 calc R . . N41D N 1.2207(3) 0.3047(3) -0.3469(2) 0.0395(11) Uani 1 1 d . . . C41D C 1.2742(4) 0.2449(4) -0.3134(3) 0.0436(14) Uani 1 1 d . . . H41D H 1.3386 0.2300 -0.3364 0.052 Uiso 1 1 calc R . . C42D C 1.2383(4) 0.2049(4) -0.2472(2) 0.0398(13) Uani 1 1 d . . . H42D H 1.2784 0.1635 -0.2254 0.048 Uiso 1 1 calc R . . C43D C 1.1438(3) 0.2244(4) -0.2119(2) 0.0362(12) Uani 1 1 d . . . C44D C 1.0882(4) 0.2859(4) -0.2472(3) 0.0429(13) Uani 1 1 d . . . H44D H 1.0233 0.3016 -0.2258 0.051 Uiso 1 1 calc R . . C45D C 1.1294(4) 0.3228(4) -0.3135(3) 0.0430(13) Uani 1 1 d . . . H45D H 1.0908 0.3637 -0.3369 0.052 Uiso 1 1 calc R . . N11E N 0.0715(3) -0.8757(3) 1.57195(19) 0.0365(10) Uani 1 1 d . . . C11E C 0.1234(4) -0.9367(4) 1.6035(3) 0.0470(14) Uani 1 1 d . . . H11E H 0.1809 -0.9612 1.5766 0.056 Uiso 1 1 calc R . . C12E C 0.0982(4) -0.9665(4) 1.6736(3) 0.0477(14) Uani 1 1 d . . . H12E H 0.1386 -1.0096 1.6935 0.057 Uiso 1 1 calc R . . C13E C 0.0141(3) -0.9333(4) 1.7144(2) 0.0339(11) Uani 1 1 d . . . C14E C -0.0384(4) -0.8685(4) 1.6820(3) 0.0450(14) Uani 1 1 d . . . H14E H -0.0953 -0.8416 1.7079 0.054 Uiso 1 1 calc R . . C15E C -0.0078(4) -0.8425(4) 1.6113(3) 0.0471(14) Uani 1 1 d . . . H15E H -0.0460 -0.7985 1.5901 0.057 Uiso 1 1 calc R . . C21E C -0.0177(3) -0.9688(3) 1.7894(2) 0.0307(11) Uani 1 1 d . . . C22E C -0.0867(3) -0.9217(4) 1.8344(2) 0.0370(12) Uani 1 1 d . . . H22E H -0.1120 -0.8663 1.8175 0.044 Uiso 1 1 calc R . . C23E C -0.1184(4) -0.9562(4) 1.9043(2) 0.0389(12) Uani 1 1 d . . . H23E H -0.1651 -0.9236 1.9341 0.047 Uiso 1 1 calc R . . C24E C -0.0830(3) -1.0363(4) 1.9304(2) 0.0344(11) Uani 1 1 d . . . C25E C -0.0122(3) -1.0816(3) 1.8851(2) 0.0349(11) Uani 1 1 d . . . H25E H 0.0143 -1.1363 1.9022 0.042 Uiso 1 1 calc R . . C26E C 0.0200(3) -1.0483(4) 1.8158(2) 0.0374(12) Uani 1 1 d . . . H26E H 0.0682 -1.0803 1.7865 0.045 Uiso 1 1 calc R . . C31E C -0.1169(3) -1.0741(3) 2.0039(2) 0.0321(11) Uani 1 1 d . . . C32E C -0.0571(4) -1.1284(4) 2.0387(2) 0.0392(12) Uani 1 1 d . . . H32E H 0.0073 -1.1421 2.0150 0.047 Uiso 1 1 calc R . . C33E C -0.0894(3) -1.1632(4) 2.1077(2) 0.0384(12) Uani 1 1 d . . . H33E H -0.0475 -1.2017 2.1300 0.046 Uiso 1 1 calc R . . C34E C -0.1822(3) -1.1423(4) 2.1442(2) 0.0342(11) Uani 1 1 d . . . C35E C -0.2432(3) -1.0867(4) 2.1091(2) 0.0355(12) Uani 1 1 d . . . H35E H -0.3073 -1.0718 2.1329 0.043 Uiso 1 1 calc R . . C36E C -0.2106(3) -1.0538(3) 2.0408(2) 0.0358(12) Uani 1 1 d . . . H36E H -0.2528 -1.0163 2.0181 0.043 Uiso 1 1 calc R . . N41E N -0.2843(3) -1.2391(3) 2.35802(19) 0.0359(10) Uani 1 1 d . . . C41E C -0.3089(3) -1.1585(4) 2.3327(2) 0.0366(12) Uani 1 1 d . . . H41E H -0.3502 -1.1229 2.3629 0.044 Uiso 1 1 calc R . . C42E C -0.2764(3) -1.1251(4) 2.2641(2) 0.0360(11) Uani 1 1 d . . . H42E H -0.2953 -1.0673 2.2478 0.043 Uiso 1 1 calc R . . C43E C -0.2163(3) -1.1759(3) 2.2189(2) 0.0322(11) Uani 1 1 d . . . C44E C -0.1895(4) -1.2591(4) 2.2461(2) 0.0389(12) Uani 1 1 d . . . H44E H -0.1467 -1.2954 2.2173 0.047 Uiso 1 1 calc R . . C45E C -0.2251(4) -1.2893(4) 2.3153(3) 0.0410(13) Uani 1 1 d . . . H45E H -0.2073 -1.3469 2.3331 0.049 Uiso 1 1 calc R . . N11F N 0.3259(3) -0.5826(3) 1.42883(19) 0.0351(10) Uani 1 1 d . . . C11F C 0.2787(4) -0.5146(4) 1.4005(3) 0.0579(18) Uani 1 1 d . . . H11F H 0.2239 -0.4886 1.4293 0.069 Uiso 1 1 calc R . . C12F C 0.3042(4) -0.4795(5) 1.3320(3) 0.0602(19) Uani 1 1 d . . . H12F H 0.2681 -0.4300 1.3151 0.072 Uiso 1 1 calc R . . C13F C 0.3829(3) -0.5165(3) 1.2873(2) 0.0315(11) Uani 1 1 d . . . C14F C 0.4297(3) -0.5897(4) 1.3169(2) 0.0368(12) Uani 1 1 d . . . H14F H 0.4827 -0.6192 1.2893 0.044 Uiso 1 1 calc R . . C15F C 0.3992(3) -0.6194(4) 1.3861(2) 0.0360(12) Uani 1 1 d . . . H15F H 0.4327 -0.6695 1.4046 0.043 Uiso 1 1 calc R . . C21F C 0.4165(3) -0.4794(4) 1.2136(2) 0.0337(11) Uani 1 1 d . . . C22F C 0.3821(3) -0.3978(3) 1.1883(2) 0.0350(11) Uani 1 1 d . . . H22F H 0.3344 -0.3665 1.2185 0.042 Uiso 1 1 calc R . . C23F C 0.4155(3) -0.3606(4) 1.1202(2) 0.0355(11) Uani 1 1 d . . . H23F H 0.3910 -0.3044 1.1043 0.043 Uiso 1 1 calc R . . C24F C 0.4857(3) -0.4064(4) 1.0750(2) 0.0331(11) Uani 1 1 d . . . C25F C 0.5188(3) -0.4891(4) 1.1005(3) 0.0365(12) Uani 1 1 d . . . H25F H 0.5655 -0.5214 1.0704 0.044 Uiso 1 1 calc R . . C26F C 0.4851(3) -0.5245(4) 1.1681(2) 0.0369(12) Uani 1 1 d . . . H26F H 0.5091 -0.5808 1.1841 0.044 Uiso 1 1 calc R . . C31F C 0.5220(3) -0.3669(3) 1.0020(2) 0.0332(11) Uani 1 1 d . . . C32F C 0.6156(3) -0.3909(3) 0.9653(2) 0.0338(11) Uani 1 1 d . . . H32F H 0.6561 -0.4310 0.9877 0.041 Uiso 1 1 calc R . . C33F C 0.6492(3) -0.3566(4) 0.8966(3) 0.0365(12) Uani 1 1 d . . . H33F H 0.7127 -0.3731 0.8727 0.044 Uiso 1 1 calc R . . C34F C 0.5914(3) -0.2986(3) 0.8621(2) 0.0319(11) Uani 1 1 d . . . C35F C 0.5003(3) -0.2745(4) 0.8975(2) 0.0368(12) Uani 1 1 d . . . H35F H 0.4602 -0.2346 0.8746 0.044 Uiso 1 1 calc R . . C36F C 0.4661(3) -0.3079(4) 0.9666(2) 0.0385(12) Uani 1 1 d . . . H36F H 0.4029 -0.2899 0.9902 0.046 Uiso 1 1 calc R . . N41F N 0.7068(3) -0.1928(3) 0.6496(2) 0.0379(10) Uani 1 1 d . . . C41F C 0.6370(3) -0.1497(4) 0.6919(2) 0.0372(12) Uani 1 1 d . . . H41F H 0.6143 -0.0938 0.6738 0.045 Uiso 1 1 calc R . . C42F C 0.5966(4) -0.1811(4) 0.7590(3) 0.0385(12) Uani 1 1 d . . . H42F H 0.5461 -0.1480 0.7858 0.046 Uiso 1 1 calc R . . C43F C 0.6299(3) -0.2622(3) 0.7884(2) 0.0320(11) Uani 1 1 d . . . C44F C 0.7021(3) -0.3080(4) 0.7439(2) 0.0339(11) Uani 1 1 d . . . H44F H 0.7266 -0.3640 0.7603 0.041 Uiso 1 1 calc R . . C45F C 0.7367(3) -0.2709(4) 0.6766(2) 0.0375(12) Uani 1 1 d . . . H45F H 0.7850 -0.3032 0.6476 0.045 Uiso 1 1 calc R . . N11G N 0.5898(3) -0.3490(3) 0.5803(2) 0.0358(10) Uani 1 1 d . . . C11G C 0.5182(3) -0.3066(4) 0.6225(3) 0.0386(12) Uani 1 1 d . . . H11G H 0.4901 -0.2532 0.6042 0.046 Uiso 1 1 calc R . . C12G C 0.4847(3) -0.3386(3) 0.6915(2) 0.0352(11) Uani 1 1 d . . . H12G H 0.4343 -0.3070 0.7196 0.042 Uiso 1 1 calc R . . C13G C 0.5236(3) -0.4159(3) 0.7199(2) 0.0298(10) Uani 1 1 d . . . C14G C 0.5979(3) -0.4593(4) 0.6763(2) 0.0340(11) Uani 1 1 d . . . H14G H 0.6274 -0.5125 0.6936 0.041 Uiso 1 1 calc R . . C15G C 0.6282(3) -0.4239(4) 0.6074(2) 0.0373(12) Uani 1 1 d . . . H15G H 0.6785 -0.4543 0.5783 0.045 Uiso 1 1 calc R . . C21G C 0.4886(3) -0.4539(3) 0.7933(2) 0.0342(11) Uani 1 1 d . . . C22G C 0.5479(3) -0.5088(4) 0.8284(3) 0.0381(12) Uani 1 1 d . . . H22G H 0.6126 -0.5225 0.8052 0.046 Uiso 1 1 calc R . . C23G C 0.5142(4) -0.5439(4) 0.8966(3) 0.0413(13) Uani 1 1 d . . . H23G H 0.5563 -0.5813 0.9194 0.050 Uiso 1 1 calc R . . C24G C 0.4201(4) -0.5257(4) 0.9323(2) 0.0383(12) Uani 1 1 d . . . C25G C 0.3608(3) -0.4700(4) 0.8979(2) 0.0376(12) Uani 1 1 d . . . H25G H 0.2966 -0.4556 0.9217 0.045 Uiso 1 1 calc R . . C26G C 0.3938(3) -0.4349(3) 0.8289(2) 0.0350(11) Uani 1 1 d . . . H26G H 0.3516 -0.3977 0.8060 0.042 Uiso 1 1 calc R . . C31G C 0.3813(3) -0.5653(4) 1.0055(2) 0.0363(12) Uani 1 1 d . . . C32G C 0.3118(3) -0.5199(4) 1.0503(3) 0.0410(13) Uani 1 1 d . . . H32G H 0.2878 -0.4636 1.0343 0.049 Uiso 1 1 calc R . . C33G C 0.2771(4) -0.5572(4) 1.1190(2) 0.0383(12) Uani 1 1 d . . . H33G H 0.2287 -0.5260 1.1488 0.046 Uiso 1 1 calc R . . C34G C 0.3120(3) -0.6381(4) 1.1442(2) 0.0373(12) Uani 1 1 d . . . C35G C 0.3818(4) -0.6841(4) 1.0991(2) 0.0403(13) Uani 1 1 d . . . H35G H 0.4059 -0.7402 1.1154 0.048 Uiso 1 1 calc R . . C36G C 0.4159(4) -0.6480(4) 1.0305(3) 0.0436(13) Uani 1 1 d . . . H36G H 0.4631 -0.6798 1.0004 0.052 Uiso 1 1 calc R . . N41G N 0.1982(3) -0.7589(3) 1.3513(2) 0.0360(10) Uani 1 1 d . . . C41G C 0.2874(4) -0.7800(4) 1.3175(3) 0.0427(13) Uani 1 1 d . . . H41G H 0.3247 -0.8240 1.3395 0.051 Uiso 1 1 calc R . . C42G C 0.3285(3) -0.7406(4) 1.2512(3) 0.0416(13) Uani 1 1 d . . . H42G H 0.3934 -0.7564 1.2297 0.050 Uiso 1 1 calc R . . C43G C 0.2748(3) -0.6778(3) 1.2161(2) 0.0338(11) Uani 1 1 d . . . C44G C 0.1819(4) -0.6557(4) 1.2530(2) 0.0387(12) Uani 1 1 d . . . H44G H 0.1423 -0.6122 1.2326 0.046 Uiso 1 1 calc R . . C45G C 0.1474(3) -0.6971(4) 1.3189(2) 0.0377(12) Uani 1 1 d . . . H45G H 0.0838 -0.6807 1.3428 0.045 Uiso 1 1 calc R . . N1A N 0.5818(3) -0.0901(3) 0.5252(2) 0.0440(11) Uani 1 1 d . . . O3A O 0.6386(2) -0.1537(3) 0.50570(19) 0.0452(9) Uani 1 1 d . . . O2A O 0.6131(3) -0.0367(3) 0.5484(2) 0.0593(11) Uani 1 1 d . . . O1A O 0.4969(3) -0.0825(3) 0.5210(2) 0.0667(13) Uani 1 1 d . . . N1B N 0.5572(3) -0.4527(3) 0.4377(2) 0.0422(11) Uani 1 1 d . . . O3B O 0.6032(3) -0.3905(3) 0.4038(2) 0.0630(12) Uani 1 1 d . . . O2B O 0.5515(4) -0.4709(4) 0.4989(2) 0.0789(15) Uani 1 1 d . . . O1B O 0.5203(3) -0.4959(3) 0.4095(2) 0.0728(14) Uani 1 1 d . . . N1C N 0.8338(3) -0.3435(3) 0.4883(2) 0.0427(11) Uani 1 1 d . . . O3C O 0.7816(2) -0.2775(3) 0.50712(18) 0.0432(9) Uani 1 1 d . . . O2C O 0.7973(2) -0.3923(2) 0.46195(17) 0.0415(9) Uani 1 1 d . . . O1C O 0.9151(3) -0.3582(3) 0.4946(3) 0.0705(14) Uani 1 1 d . . . N1D N 0.2340(4) -0.9883(3) 1.4312(2) 0.0569(13) Uani 1 1 d . . . O3D O 0.2619(3) -0.9288(3) 1.45168(19) 0.0514(10) Uani 1 1 d . . . O2D O 0.2871(4) -1.0532(4) 1.4202(3) 0.0917(18) Uani 1 1 d . . . O1D O 0.1517(3) -0.9761(3) 1.4223(2) 0.0681(13) Uani 1 1 d . . . N1E N -0.0754(3) -0.8466(3) 1.4348(2) 0.0495(12) Uani 1 1 d . . . O3E O -0.0666(4) -0.8941(4) 1.4884(2) 0.0884(18) Uani 1 1 d . . . O2E O -0.1489(3) -0.8373(3) 1.4144(3) 0.0726(14) Uani 1 1 d . . . O1E O -0.0047(3) -0.8084(3) 1.3998(2) 0.0628(13) Uani 1 1 d . . . N1F N 0.1184(3) -0.6721(3) 1.50425(19) 0.0380(10) Uani 1 1 d . . . O3F O 0.0531(2) -0.6894(3) 1.48078(17) 0.0429(9) Uani 1 1 d . . . O2F O 0.1144(3) -0.6041(3) 1.52659(19) 0.0472(9) Uani 1 1 d . . . O1F O 0.1904(2) -0.7268(3) 1.50481(18) 0.0388(8) Uani 1 1 d . . . N1G N -0.0049(5) -0.4657(4) 1.1360(3) 0.0761(19) Uani 1 1 d . . . O1G O -0.0642(3) -0.4982(3) 1.1215(3) 0.0704(14) Uani 1 1 d . . . O2G O 0.0406(6) -0.4112(5) 1.0949(3) 0.154(4) Uani 1 1 d . . . O3G O 0.0134(8) -0.4934(7) 1.1897(4) 0.224(6) Uani 1 1 d . . . N1H N -0.3398(3) -0.7329(3) 1.2544(3) 0.0472(12) Uani 1 1 d . . . O3H O -0.4160(3) -0.7630(3) 1.2909(3) 0.0849(16) Uani 1 1 d . . . O2H O -0.2655(3) -0.7785(3) 1.2432(3) 0.0737(14) Uani 1 1 d . . . O1H O -0.3412(2) -0.6530(3) 1.23064(18) 0.0418(9) Uani 1 1 d . . . N1I N 0.5679(5) 0.1308(5) 0.7184(3) 0.085(2) Uani 1 1 d . . . O3I O 0.6205(4) 0.1277(5) 0.7560(3) 0.117(3) Uani 1 1 d . . . O2I O 0.5061(9) 0.0915(9) 0.7451(5) 0.271(8) Uani 1 1 d . . . O1I O 0.5881(8) 0.1679(7) 0.6639(3) 0.199(5) Uani 1 1 d . . . N1J N 0.6211(3) 0.1294(3) 0.9568(3) 0.0500(12) Uani 1 1 d . . . O3J O 0.6424(3) 0.1474(3) 0.8923(2) 0.0519(10) Uani 1 1 d . . . O2J O 0.5600(3) 0.0781(3) 0.9867(2) 0.0542(10) Uani 1 1 d . . . O1J O 0.6644(4) 0.1610(4) 0.9899(2) 0.0890(18) Uani 1 1 d . . . N1K N 0.3850(3) -0.0573(3) 0.9305(3) 0.0517(13) Uani 1 1 d . . . O3K O 0.4219(3) -0.0233(3) 0.96759(19) 0.0472(9) Uani 1 1 d . . . O2K O 0.4193(3) -0.0387(4) 0.8662(2) 0.0744(15) Uani 1 1 d . . . O1K O 0.3218(4) -0.1036(4) 0.9555(3) 0.0899(18) Uani 1 1 d . . . N1L N 2.0215(3) 1.6114(4) -1.3715(3) 0.0532(13) Uani 1 1 d . . . O3L O 1.9417(3) 1.6387(4) -1.3404(3) 0.0864(17) Uani 1 1 d . . . O2L O 2.0605(3) 1.5424(3) -1.3491(2) 0.0653(12) Uani 1 1 d . . . O1L O 2.0639(4) 1.6550(4) -1.4255(3) 0.0807(15) Uani 1 1 d . . . O1M O 0.4964(3) -0.2216(3) 0.4599(2) 0.0596(12) Uani 1 1 d . . . C1M C 0.4142(5) -0.2430(6) 0.4495(5) 0.088(3) Uani 1 1 d . . . H1M1 H 0.3682 -0.1922 0.4485 0.132 Uiso 1 1 calc R . . H1M2 H 0.3866 -0.2876 0.4870 0.132 Uiso 1 1 calc R . . H1M3 H 0.4289 -0.2644 0.4056 0.132 Uiso 1 1 calc R . . O2M O 0.8108(3) -0.0099(3) 0.5641(2) 0.0586(11) Uani 1 1 d . . . C2M C 0.7917(12) 0.0230(10) 0.6211(6) 0.273(12) Uani 1 1 d . . . H2M1 H 0.8146 0.0802 0.6107 0.409 Uiso 1 1 calc R . . H2M2 H 0.8239 -0.0140 0.6537 0.409 Uiso 1 1 calc R . . H2M3 H 0.7225 0.0273 0.6414 0.409 Uiso 1 1 calc R . . C3M C 1.0134(5) -0.1417(6) 0.5371(6) 0.121(4) Uani 1 1 d . . . H3M1 H 1.0688 -0.1778 0.5482 0.181 Uiso 1 1 calc R . . H3M2 H 0.9990 -0.0930 0.5623 0.181 Uiso 1 1 calc R . . H3M3 H 1.0279 -0.1204 0.4875 0.181 Uiso 1 1 calc R . . O3M O 0.9344(3) -0.1899(3) 0.5559(2) 0.0595(11) Uani 1 1 d . . . C4M C 0.2895(5) -0.4256(6) 1.5445(6) 0.112(4) Uani 1 1 d . . . H4M1 H 0.2537 -0.3755 1.5639 0.168 Uiso 1 1 calc R . . H4M2 H 0.3012 -0.4140 1.4943 0.168 Uiso 1 1 calc R . . H4M3 H 0.3508 -0.4373 1.5570 0.168 Uiso 1 1 calc R . . O4M O 0.2361(3) -0.4974(3) 1.5709(2) 0.0689(13) Uani 1 1 d . . . O5M O 0.4315(3) -0.6002(3) 1.5603(2) 0.0550(11) Uani 1 1 d . . . C5M C 0.4516(7) -0.6029(7) 1.6237(4) 0.112(4) Uani 1 1 d . . . H5M1 H 0.5164 -0.5861 1.6161 0.168 Uiso 1 1 calc R . . H5M2 H 0.4473 -0.6612 1.6495 0.168 Uiso 1 1 calc R . . H5M3 H 0.4053 -0.5632 1.6500 0.168 Uiso 1 1 calc R . . O6M O 0.3906(2) -0.7576(2) 1.53125(18) 0.0422(9) Uani 1 1 d . . . C6M C 0.3707(5) -0.8420(5) 1.5326(5) 0.081(2) Uani 1 1 d . . . H6M1 H 0.3158 -0.8570 1.5713 0.122 Uiso 1 1 calc R . . H6M2 H 0.4266 -0.8817 1.5380 0.122 Uiso 1 1 calc R . . H6M3 H 0.3558 -0.8462 1.4895 0.122 Uiso 1 1 calc R . . O7M O 0.5705(3) 0.2180(4) 0.5324(3) 0.0824(16) Uani 1 1 d . . . C7M C 0.6192(6) 0.1713(6) 0.4763(6) 0.126(4) Uani 1 1 d . . . H7M1 H 0.6145 0.2067 0.4325 0.190 Uiso 1 1 calc R . . H7M2 H 0.5892 0.1180 0.4821 0.190 Uiso 1 1 calc R . . H7M3 H 0.6867 0.1577 0.4765 0.190 Uiso 1 1 calc R . . O8M O 0.5772(7) 0.1874(6) 0.1289(5) 0.166(3) Uani 1 1 d . . . C8M C 0.5869(8) 0.1080(6) 0.1663(5) 0.114(3) Uani 1 1 d . . . H8M1 H 0.6521 0.0818 0.1504 0.171 Uiso 1 1 calc R . . H8M2 H 0.5411 0.0721 0.1605 0.171 Uiso 1 1 calc R . . H8M3 H 0.5744 0.1130 0.2151 0.171 Uiso 1 1 calc R . . O9M O 0.6050(4) 0.0498(4) 0.3408(3) 0.0975(18) Uani 1 1 d . . . C9M C 0.5062(5) 0.0426(7) 0.3614(5) 0.099(3) Uani 1 1 d . . . H9M1 H 0.4942 -0.0169 0.3819 0.148 Uiso 1 1 calc R . . H9M2 H 0.4794 0.0591 0.3213 0.148 Uiso 1 1 calc R . . H9M3 H 0.4760 0.0804 0.3954 0.148 Uiso 1 1 calc R . . C101 C 0.1720(4) -0.2437(5) 1.3158(4) 0.0629(19) Uani 1 1 d . . . C102 C 0.1942(4) -0.2153(5) 1.2455(4) 0.071(2) Uani 1 1 d . . . H102 H 0.2336 -0.1692 1.2277 0.085 Uiso 1 1 calc R . . C103 C 0.1617(4) -0.2509(5) 1.1998(4) 0.0626(19) Uani 1 1 d . . . C104 C 0.1056(4) -0.3183(5) 1.2282(4) 0.0622(19) Uani 1 1 d . . . H104 H 0.0836 -0.3453 1.1983 0.075 Uiso 1 1 calc R . . C105 C 0.0795(4) -0.3487(4) 1.2986(4) 0.0562(16) Uani 1 1 d . . . C106 C 0.1134(4) -0.3103(4) 1.3422(4) 0.0604(18) Uani 1 1 d . . . H106 H 0.0963 -0.3299 1.3904 0.072 Uiso 1 1 calc R . . C107 C 0.2063(6) -0.2028(7) 1.3653(5) 0.102(3) Uani 1 1 d . . . H10A H 0.1828 -0.2325 1.4123 0.153 Uiso 1 1 calc R . . H10B H 0.1819 -0.1422 1.3624 0.153 Uiso 1 1 calc R . . H10C H 0.2764 -0.2075 1.3529 0.153 Uiso 1 1 calc R . . C108 C 0.1860(5) -0.2188(6) 1.1241(4) 0.084(2) Uani 1 1 d . . . H10D H 0.2263 -0.1711 1.1139 0.126 Uiso 1 1 calc R . . H10E H 0.1270 -0.1990 1.1095 0.126 Uiso 1 1 calc R . . H10F H 0.2206 -0.2653 1.0994 0.126 Uiso 1 1 calc R . . C109 C 0.0207(5) -0.4246(5) 1.3288(4) 0.078(2) Uani 1 1 d . . . H10G H 0.0103 -0.4352 1.3789 0.117 Uiso 1 1 calc R . . H10H H 0.0548 -0.4755 1.3098 0.117 Uiso 1 1 calc R . . H10I H -0.0412 -0.4122 1.3172 0.117 Uiso 1 1 calc R . . C201 C 0.3132(4) -0.1125(5) 0.7253(4) 0.0598(17) Uani 1 1 d . . . C202 C 0.2924(4) -0.1444(4) 0.7935(3) 0.0549(16) Uani 1 1 d . . . H202 H 0.3167 -0.1190 0.8230 0.066 Uiso 1 1 calc R . . C203 C 0.2369(4) -0.2127(4) 0.8216(4) 0.0562(17) Uani 1 1 d . . . C204 C 0.2041(4) -0.2482(5) 0.7787(4) 0.0665(19) Uani 1 1 d . . . H204 H 0.1662 -0.2953 0.7972 0.080 Uiso 1 1 calc R . . C205 C 0.2233(5) -0.2189(5) 0.7091(4) 0.072(2) Uani 1 1 d . . . C206 C 0.2811(5) -0.1520(5) 0.6805(4) 0.0664(19) Uani 1 1 d . . . H206 H 0.2984 -0.1335 0.6322 0.080 Uiso 1 1 calc R . . C207 C 0.3728(6) -0.0352(6) 0.6953(4) 0.088(2) Uani 1 1 d . . . H20A H 0.3802 -0.0219 0.6455 0.132 Uiso 1 1 calc R . . H20B H 0.4359 -0.0490 0.7047 0.132 Uiso 1 1 calc R . . H20C H 0.3401 0.0145 0.7167 0.132 Uiso 1 1 calc R . . C208 C 0.2143(5) -0.2460(5) 0.8986(4) 0.071(2) Uani 1 1 d . . . H20D H 0.2438 -0.2117 0.9211 0.107 Uiso 1 1 calc R . . H20E H 0.2398 -0.3061 0.9063 0.107 Uiso 1 1 calc R . . H20F H 0.1448 -0.2415 0.9178 0.107 Uiso 1 1 calc R . . C209 C 0.1839(4) -0.2611(4) 0.6620(3) 0.050 Uani 1 1 d . . . H20G H 0.1456 -0.3075 0.6897 0.075 Uiso 1 1 calc R . . H20H H 0.2372 -0.2845 0.6277 0.075 Uiso 1 1 calc R . . H20I H 0.1437 -0.2181 0.6387 0.075 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.04089(18) 0.0497(2) 0.01578(16) 0.00418(14) -0.00549(13) -0.01055(17) Cd2 0.0484(2) 0.0460(2) 0.01673(17) 0.00445(15) -0.00539(14) -0.01330(18) Cd3 0.03516(17) 0.0347(2) 0.01922(16) -0.00853(13) -0.01411(13) 0.01390(15) Cd4 0.04304(18) 0.0445(2) 0.01770(16) 0.00642(14) -0.00373(13) -0.01367(16) Cd5 0.03671(18) 0.0309(2) 0.0430(2) -0.00670(16) -0.01438(16) 0.01197(16) Cd6 0.04021(17) 0.0374(2) 0.01739(15) 0.00205(13) -0.00032(13) -0.01105(15) N11A 0.037(2) 0.044(3) 0.029(2) -0.0039(19) -0.0103(18) 0.008(2) C11A 0.053(3) 0.057(4) 0.022(3) 0.005(2) -0.001(2) 0.030(3) C12A 0.042(3) 0.053(4) 0.032(3) 0.013(2) -0.001(2) 0.020(3) C13A 0.026(2) 0.032(3) 0.036(3) -0.006(2) -0.0072(19) 0.003(2) C14A 0.031(2) 0.031(3) 0.031(3) -0.005(2) -0.0086(19) 0.009(2) C15A 0.044(3) 0.032(3) 0.025(2) 0.0019(19) -0.010(2) 0.008(2) C21A 0.026(2) 0.030(3) 0.040(3) -0.003(2) -0.0123(19) 0.007(2) C22A 0.034(2) 0.032(3) 0.043(3) -0.004(2) -0.020(2) 0.007(2) C23A 0.033(2) 0.031(3) 0.045(3) -0.009(2) -0.019(2) 0.005(2) C24A 0.021(2) 0.025(3) 0.046(3) -0.004(2) -0.0091(19) 0.0052(19) C25A 0.035(2) 0.035(3) 0.036(3) 0.001(2) -0.013(2) 0.008(2) C26A 0.039(3) 0.035(3) 0.031(3) 0.001(2) -0.009(2) 0.005(2) C31A 0.030(2) 0.026(3) 0.042(3) -0.002(2) -0.009(2) -0.003(2) C32A 0.032(2) 0.035(3) 0.039(3) 0.003(2) -0.004(2) 0.008(2) C33A 0.036(2) 0.033(3) 0.034(3) 0.006(2) -0.007(2) 0.005(2) C34A 0.028(2) 0.027(3) 0.029(2) -0.0026(19) -0.0094(18) 0.0005(19) C35A 0.034(2) 0.036(3) 0.030(3) -0.004(2) -0.009(2) 0.013(2) C36A 0.044(3) 0.034(3) 0.031(3) -0.001(2) -0.016(2) 0.004(2) N41A 0.0331(19) 0.035(3) 0.0211(19) -0.0066(16) -0.0099(16) 0.0062(18) C41A 0.042(3) 0.041(3) 0.024(2) 0.001(2) -0.007(2) 0.013(2) C42A 0.047(3) 0.033(3) 0.027(3) -0.001(2) -0.005(2) 0.015(2) C43A 0.028(2) 0.030(3) 0.027(2) -0.0063(19) -0.0100(18) 0.0020(19) C44A 0.040(2) 0.023(3) 0.032(3) -0.0006(19) -0.012(2) 0.002(2) C45A 0.028(2) 0.034(3) 0.026(2) -0.0023(19) -0.0050(18) 0.000(2) N11B 0.033(2) 0.035(3) 0.047(3) -0.006(2) -0.0119(19) 0.0055(19) C11B 0.029(2) 0.035(3) 0.054(3) -0.006(2) -0.006(2) 0.002(2) C12B 0.031(2) 0.032(3) 0.046(3) -0.005(2) -0.003(2) 0.002(2) C13B 0.029(2) 0.027(3) 0.046(3) -0.004(2) -0.018(2) 0.010(2) C14B 0.031(2) 0.032(3) 0.037(3) -0.001(2) -0.007(2) 0.006(2) C15B 0.039(3) 0.033(3) 0.041(3) 0.002(2) -0.014(2) 0.004(2) C21B 0.028(2) 0.027(3) 0.045(3) 0.000(2) -0.008(2) 0.002(2) C22B 0.030(2) 0.041(3) 0.037(3) 0.006(2) -0.002(2) 0.007(2) C23B 0.031(2) 0.033(3) 0.039(3) 0.001(2) -0.002(2) 0.008(2) C24B 0.027(2) 0.033(3) 0.045(3) -0.005(2) -0.011(2) 0.003(2) C25B 0.043(3) 0.038(3) 0.040(3) -0.003(2) -0.015(2) 0.006(2) C26B 0.038(3) 0.033(3) 0.041(3) -0.008(2) -0.011(2) 0.013(2) C31B 0.025(2) 0.032(3) 0.045(3) -0.002(2) -0.009(2) 0.000(2) C32B 0.033(2) 0.034(3) 0.038(3) -0.001(2) -0.012(2) 0.000(2) C33B 0.039(2) 0.026(3) 0.042(3) -0.004(2) -0.015(2) 0.004(2) C34B 0.025(2) 0.025(3) 0.042(3) 0.000(2) -0.011(2) 0.0009(19) C35B 0.025(2) 0.036(3) 0.038(3) -0.003(2) -0.0101(19) 0.004(2) C36B 0.029(2) 0.032(3) 0.041(3) -0.007(2) -0.006(2) 0.001(2) N41B 0.034(2) 0.026(2) 0.039(2) -0.0048(18) -0.0133(18) 0.0046(18) C41B 0.032(2) 0.042(3) 0.037(3) -0.006(2) -0.001(2) 0.006(2) C42B 0.038(3) 0.032(3) 0.039(3) 0.000(2) -0.012(2) 0.007(2) C43B 0.029(2) 0.028(3) 0.039(3) -0.008(2) -0.011(2) -0.001(2) C44B 0.028(2) 0.035(3) 0.039(3) -0.004(2) -0.006(2) 0.006(2) C45B 0.038(3) 0.033(3) 0.037(3) 0.003(2) -0.015(2) 0.004(2) N11C 0.0334(19) 0.037(3) 0.0199(19) -0.0038(16) -0.0096(15) -0.0021(18) C11C 0.096(4) 0.051(4) 0.021(3) 0.006(2) -0.017(3) -0.034(3) C12C 0.099(5) 0.061(4) 0.024(3) -0.003(3) -0.017(3) -0.044(4) C13C 0.038(2) 0.036(3) 0.015(2) -0.0012(18) -0.0075(18) -0.007(2) C14C 0.085(4) 0.085(5) 0.012(2) -0.001(3) -0.003(3) -0.053(4) C15C 0.079(4) 0.084(5) 0.023(3) -0.011(3) -0.009(3) -0.045(4) C21C 0.044(3) 0.041(3) 0.014(2) 0.0003(19) -0.0095(19) -0.011(2) C22C 0.046(3) 0.035(3) 0.016(2) 0.0011(18) -0.0070(19) -0.011(2) C23C 0.045(3) 0.041(3) 0.022(2) -0.002(2) -0.011(2) -0.016(2) C24C 0.033(2) 0.044(3) 0.018(2) -0.0006(19) -0.0065(17) -0.009(2) C25C 0.064(3) 0.051(4) 0.014(2) 0.005(2) -0.007(2) -0.024(3) C26C 0.059(3) 0.049(4) 0.027(3) -0.005(2) -0.013(2) -0.018(3) C31C 0.039(2) 0.035(3) 0.015(2) 0.0019(18) -0.0106(18) -0.005(2) C32C 0.050(3) 0.057(4) 0.017(2) 0.001(2) -0.006(2) -0.028(3) C33C 0.049(3) 0.059(4) 0.019(2) -0.001(2) -0.009(2) -0.026(3) C34C 0.032(2) 0.039(3) 0.018(2) 0.0004(19) -0.0089(17) -0.004(2) C35C 0.037(2) 0.035(3) 0.019(2) 0.0017(19) -0.0049(18) -0.008(2) C36C 0.038(2) 0.044(3) 0.023(2) -0.006(2) -0.0067(19) -0.010(2) N41C 0.0375(19) 0.028(2) 0.0157(18) -0.0046(15) -0.0096(15) 0.0041(17) C41C 0.036(2) 0.036(3) 0.022(2) -0.0028(19) -0.0096(19) -0.002(2) C42C 0.030(2) 0.042(3) 0.020(2) -0.0036(19) -0.0037(17) -0.005(2) C43C 0.039(2) 0.023(3) 0.019(2) 0.0007(17) -0.0101(18) 0.000(2) C44C 0.030(2) 0.046(3) 0.020(2) -0.004(2) -0.0107(18) -0.006(2) C45C 0.032(2) 0.039(3) 0.018(2) -0.0020(19) -0.0036(17) -0.003(2) N11D 0.035(2) 0.037(3) 0.021(2) 0.0043(17) -0.0023(16) -0.0066(19) C11D 0.045(3) 0.041(3) 0.024(3) -0.004(2) 0.003(2) -0.001(2) C12D 0.040(3) 0.039(3) 0.028(3) 0.004(2) -0.004(2) -0.005(2) C13D 0.035(2) 0.034(3) 0.027(3) -0.002(2) -0.007(2) -0.010(2) C14D 0.032(2) 0.035(3) 0.029(3) 0.004(2) -0.003(2) 0.002(2) C15D 0.040(3) 0.046(4) 0.027(3) 0.011(2) -0.007(2) -0.002(2) C21D 0.031(2) 0.033(3) 0.022(2) 0.0005(19) -0.0075(18) -0.006(2) C22D 0.035(2) 0.032(3) 0.019(2) 0.0036(19) -0.0057(19) -0.007(2) C23D 0.033(2) 0.039(3) 0.026(3) -0.004(2) -0.004(2) -0.003(2) C24D 0.037(2) 0.033(3) 0.019(2) 0.0034(19) -0.0042(19) -0.011(2) C25D 0.037(2) 0.040(3) 0.026(3) 0.006(2) -0.008(2) -0.003(2) C26D 0.026(2) 0.044(3) 0.025(3) 0.002(2) -0.0002(18) -0.007(2) C31D 0.042(3) 0.041(3) 0.021(2) 0.001(2) -0.006(2) -0.017(2) C32D 0.045(3) 0.035(3) 0.022(2) 0.005(2) -0.005(2) -0.008(2) C33D 0.047(3) 0.042(3) 0.025(3) -0.004(2) 0.001(2) -0.015(3) C34D 0.044(3) 0.045(3) 0.016(2) 0.003(2) -0.005(2) -0.015(2) C35D 0.042(3) 0.038(3) 0.027(3) 0.004(2) -0.007(2) -0.006(2) C36D 0.042(3) 0.042(3) 0.025(3) 0.000(2) -0.004(2) -0.006(2) N41D 0.047(2) 0.047(3) 0.023(2) 0.0026(19) -0.0071(19) -0.014(2) C41D 0.043(3) 0.058(4) 0.025(3) 0.002(2) -0.004(2) -0.013(3) C42D 0.047(3) 0.051(4) 0.020(3) 0.006(2) -0.010(2) -0.010(3) C43D 0.043(3) 0.041(3) 0.025(3) 0.003(2) -0.008(2) -0.017(2) C44D 0.047(3) 0.057(4) 0.021(3) 0.005(2) -0.009(2) -0.009(3) C45D 0.046(3) 0.058(4) 0.024(3) -0.002(2) -0.006(2) -0.010(3) N11E 0.043(2) 0.045(3) 0.017(2) 0.0064(18) -0.0039(17) -0.012(2) C11E 0.050(3) 0.058(4) 0.024(3) 0.005(2) -0.001(2) -0.005(3) C12E 0.045(3) 0.054(4) 0.031(3) 0.010(3) -0.003(2) 0.005(3) C13E 0.038(2) 0.045(3) 0.018(2) 0.003(2) -0.0069(19) -0.012(2) C14E 0.046(3) 0.050(4) 0.030(3) 0.005(2) -0.003(2) -0.002(3) C15E 0.053(3) 0.055(4) 0.027(3) 0.007(2) -0.009(2) -0.003(3) C21E 0.035(2) 0.036(3) 0.020(2) 0.003(2) -0.0068(19) -0.010(2) C22E 0.048(3) 0.038(3) 0.023(3) 0.001(2) -0.010(2) -0.004(2) C23E 0.050(3) 0.043(3) 0.016(2) 0.004(2) -0.001(2) -0.007(3) C24E 0.044(3) 0.041(3) 0.019(2) 0.002(2) -0.010(2) -0.015(2) C25E 0.045(3) 0.035(3) 0.022(2) 0.005(2) -0.007(2) -0.010(2) C26E 0.040(3) 0.046(4) 0.024(3) -0.002(2) -0.005(2) -0.008(2) C31E 0.041(3) 0.034(3) 0.018(2) 0.0039(19) -0.0037(19) -0.012(2) C32E 0.040(3) 0.053(4) 0.022(3) 0.002(2) -0.005(2) -0.012(3) C33E 0.040(3) 0.049(4) 0.025(3) 0.008(2) -0.012(2) -0.009(2) C34E 0.039(3) 0.045(3) 0.020(2) 0.002(2) -0.010(2) -0.011(2) C35E 0.038(3) 0.044(3) 0.020(2) 0.006(2) -0.004(2) -0.010(2) C36E 0.045(3) 0.041(3) 0.022(2) 0.005(2) -0.014(2) -0.010(2) N41E 0.043(2) 0.045(3) 0.017(2) 0.0025(18) -0.0068(17) -0.011(2) C41E 0.038(2) 0.048(4) 0.023(2) 0.000(2) -0.006(2) -0.013(2) C42E 0.042(3) 0.044(3) 0.022(2) 0.003(2) -0.010(2) -0.007(2) C43E 0.033(2) 0.045(3) 0.019(2) 0.004(2) -0.0069(18) -0.013(2) C44E 0.047(3) 0.046(4) 0.021(3) 0.001(2) -0.006(2) -0.007(3) C45E 0.049(3) 0.042(3) 0.025(3) 0.009(2) -0.008(2) -0.003(3) N11F 0.036(2) 0.045(3) 0.018(2) 0.0013(18) -0.0007(17) -0.004(2) C11F 0.056(3) 0.060(4) 0.030(3) 0.011(3) 0.011(3) 0.019(3) C12F 0.052(3) 0.068(5) 0.035(3) 0.013(3) 0.003(3) 0.025(3) C13F 0.029(2) 0.038(3) 0.024(2) 0.005(2) -0.0058(19) -0.003(2) C14F 0.044(3) 0.040(3) 0.020(2) -0.003(2) -0.002(2) 0.003(2) C15F 0.039(3) 0.038(3) 0.025(3) 0.002(2) -0.005(2) 0.000(2) C21F 0.031(2) 0.043(3) 0.024(2) 0.000(2) -0.0055(19) -0.002(2) C22F 0.032(2) 0.041(3) 0.025(3) 0.003(2) -0.0018(19) 0.001(2) C23F 0.036(2) 0.039(3) 0.028(3) 0.003(2) -0.008(2) 0.000(2) C24F 0.030(2) 0.046(3) 0.020(2) 0.003(2) -0.0053(18) -0.010(2) C25F 0.030(2) 0.043(3) 0.031(3) -0.003(2) -0.003(2) 0.000(2) C26F 0.034(2) 0.045(3) 0.026(3) 0.005(2) -0.006(2) 0.003(2) C31F 0.037(2) 0.039(3) 0.021(2) 0.002(2) -0.0063(19) -0.007(2) C32F 0.032(2) 0.042(3) 0.023(2) 0.007(2) -0.0061(19) -0.005(2) C33F 0.030(2) 0.047(4) 0.030(3) 0.002(2) -0.008(2) -0.008(2) C34F 0.038(2) 0.037(3) 0.020(2) 0.004(2) -0.0065(19) -0.011(2) C35F 0.033(2) 0.048(3) 0.026(3) 0.004(2) -0.009(2) -0.005(2) C36F 0.035(2) 0.048(4) 0.026(3) 0.003(2) -0.004(2) -0.001(2) N41F 0.046(2) 0.045(3) 0.021(2) 0.0050(19) -0.0089(18) -0.014(2) C41F 0.045(3) 0.036(3) 0.026(3) 0.003(2) -0.007(2) -0.004(2) C42F 0.047(3) 0.040(3) 0.028(3) -0.003(2) -0.009(2) -0.007(3) C43F 0.041(3) 0.035(3) 0.025(2) -0.002(2) -0.013(2) -0.011(2) C44F 0.033(2) 0.039(3) 0.026(3) 0.003(2) -0.0071(19) -0.002(2) C45F 0.044(3) 0.044(3) 0.021(2) 0.003(2) -0.006(2) -0.008(2) N11G 0.040(2) 0.040(3) 0.024(2) 0.0029(18) -0.0052(18) -0.010(2) C11G 0.042(3) 0.040(3) 0.031(3) 0.000(2) -0.007(2) -0.007(2) C12G 0.037(2) 0.041(3) 0.021(2) 0.000(2) 0.0026(19) -0.008(2) C13G 0.032(2) 0.037(3) 0.018(2) 0.0024(19) -0.0031(18) -0.011(2) C14G 0.037(2) 0.040(3) 0.023(2) 0.002(2) -0.007(2) -0.008(2) C15G 0.042(3) 0.044(3) 0.025(3) 0.000(2) -0.004(2) -0.014(2) C21G 0.039(3) 0.041(3) 0.017(2) 0.004(2) -0.0002(19) -0.012(2) C22G 0.033(2) 0.049(4) 0.028(3) 0.001(2) -0.004(2) -0.009(2) C23G 0.044(3) 0.052(4) 0.027(3) 0.001(2) -0.010(2) -0.012(3) C24G 0.053(3) 0.041(3) 0.020(2) 0.001(2) -0.005(2) -0.017(3) C25G 0.037(3) 0.041(3) 0.027(3) 0.001(2) 0.004(2) -0.011(2) C26G 0.037(2) 0.038(3) 0.027(3) 0.001(2) -0.007(2) -0.005(2) C31G 0.042(3) 0.041(3) 0.021(2) 0.005(2) -0.003(2) -0.015(2) C32G 0.040(3) 0.046(4) 0.031(3) 0.003(2) -0.001(2) -0.011(2) C33G 0.046(3) 0.041(3) 0.022(3) 0.003(2) 0.000(2) -0.010(2) C34G 0.042(3) 0.044(3) 0.024(3) 0.000(2) -0.003(2) -0.013(2) C35G 0.052(3) 0.039(3) 0.021(3) 0.008(2) 0.000(2) -0.010(3) C36G 0.051(3) 0.049(4) 0.023(3) -0.005(2) 0.003(2) -0.006(3) N41G 0.044(2) 0.041(3) 0.020(2) 0.0032(18) -0.0045(18) -0.009(2) C41G 0.047(3) 0.049(4) 0.029(3) 0.009(2) -0.011(2) -0.009(3) C42G 0.034(3) 0.057(4) 0.028(3) 0.004(2) -0.003(2) -0.008(3) C43G 0.038(2) 0.043(3) 0.019(2) -0.001(2) -0.0011(19) -0.014(2) C44G 0.050(3) 0.044(3) 0.021(3) 0.003(2) -0.008(2) -0.013(3) C45G 0.038(3) 0.046(4) 0.022(3) 0.001(2) 0.002(2) -0.006(2) N1A 0.055(3) 0.045(3) 0.031(2) 0.005(2) -0.015(2) -0.007(2) O3A 0.048(2) 0.048(3) 0.038(2) -0.0051(18) -0.0115(17) -0.0012(19) O2A 0.080(3) 0.050(3) 0.052(3) -0.001(2) -0.025(2) -0.012(2) O1A 0.054(2) 0.079(4) 0.070(3) -0.018(3) -0.026(2) 0.016(2) N1B 0.040(2) 0.055(3) 0.033(2) -0.010(2) -0.0064(19) -0.011(2) O3B 0.082(3) 0.071(3) 0.039(2) -0.001(2) -0.010(2) -0.039(3) O2B 0.119(4) 0.092(4) 0.032(2) -0.003(2) -0.018(2) -0.043(3) O1B 0.074(3) 0.092(4) 0.066(3) -0.026(3) -0.019(2) -0.036(3) N1C 0.046(3) 0.044(3) 0.032(2) 0.007(2) -0.008(2) -0.007(2) O3C 0.045(2) 0.042(2) 0.040(2) -0.0027(17) -0.0100(16) -0.0054(18) O2C 0.052(2) 0.042(2) 0.0309(19) -0.0002(16) -0.0133(16) -0.0073(18) O1C 0.049(2) 0.076(4) 0.097(4) -0.018(3) -0.039(2) 0.007(2) N1D 0.089(4) 0.044(3) 0.039(3) -0.002(2) -0.021(3) -0.007(3) O3D 0.069(2) 0.050(3) 0.037(2) -0.0104(18) -0.0113(19) -0.010(2) O2D 0.124(4) 0.052(4) 0.109(5) -0.035(3) -0.045(4) 0.022(3) O1D 0.083(3) 0.060(3) 0.068(3) -0.007(2) -0.027(3) -0.017(3) N1E 0.050(3) 0.062(4) 0.040(3) -0.006(2) -0.012(2) -0.019(2) O3E 0.110(4) 0.117(5) 0.043(3) 0.030(3) -0.034(3) -0.062(4) O2E 0.055(2) 0.078(4) 0.094(4) -0.010(3) -0.029(2) -0.019(2) O1E 0.061(2) 0.085(4) 0.045(2) 0.013(2) -0.016(2) -0.043(2) N1F 0.042(2) 0.049(3) 0.019(2) 0.0038(18) -0.0027(17) -0.012(2) O3F 0.0426(19) 0.054(3) 0.033(2) -0.0064(17) -0.0126(16) -0.0035(18) O2F 0.056(2) 0.042(3) 0.042(2) -0.0094(18) -0.0052(17) -0.0113(19) O1F 0.0376(18) 0.046(2) 0.0328(19) 0.0001(15) -0.0127(15) -0.0031(17) N1G 0.122(5) 0.085(5) 0.037(3) 0.009(3) -0.036(3) -0.060(4) O1G 0.049(2) 0.061(3) 0.116(4) -0.018(3) -0.044(3) -0.003(2) O2G 0.233(8) 0.177(8) 0.084(5) 0.064(5) -0.084(5) -0.159(7) O3G 0.405(14) 0.264(12) 0.067(5) 0.051(6) -0.111(7) -0.247(11) N1H 0.039(2) 0.053(4) 0.053(3) -0.024(3) -0.009(2) 0.002(2) O3H 0.064(3) 0.053(3) 0.116(5) -0.009(3) 0.015(3) -0.014(2) O2H 0.044(2) 0.058(3) 0.122(4) -0.029(3) -0.027(2) 0.016(2) O1H 0.0428(19) 0.048(3) 0.034(2) -0.0070(17) -0.0126(15) 0.0038(18) N1I 0.127(6) 0.078(5) 0.038(4) 0.007(3) -0.004(4) -0.026(4) O3I 0.119(5) 0.145(7) 0.064(4) -0.018(4) -0.024(3) 0.077(5) O2I 0.306(13) 0.394(19) 0.151(9) -0.152(11) 0.068(9) -0.270(14) O1I 0.313(13) 0.227(11) 0.057(5) 0.055(6) -0.068(6) -0.092(10) N1J 0.059(3) 0.043(3) 0.052(3) -0.006(2) -0.020(2) -0.009(2) O3J 0.060(2) 0.048(3) 0.047(2) 0.0046(19) -0.0158(19) -0.018(2) O2J 0.061(2) 0.056(3) 0.045(2) -0.0039(19) -0.0053(19) -0.027(2) O1J 0.133(4) 0.094(4) 0.059(3) -0.001(3) -0.034(3) -0.070(4) N1K 0.054(3) 0.045(3) 0.057(3) -0.002(2) -0.017(3) -0.010(3) O3K 0.055(2) 0.046(3) 0.043(2) -0.0090(18) -0.0183(18) -0.0017(19) O2K 0.095(3) 0.099(4) 0.039(3) -0.009(3) -0.019(2) -0.042(3) O1K 0.104(4) 0.093(5) 0.079(4) -0.003(3) -0.019(3) -0.053(4) N1L 0.061(3) 0.052(4) 0.053(3) -0.006(3) -0.027(3) -0.005(3) O3L 0.056(3) 0.097(5) 0.107(4) -0.042(4) -0.025(3) 0.033(3) O2L 0.067(3) 0.048(3) 0.067(3) 0.003(2) -0.006(2) 0.006(2) O1L 0.097(4) 0.079(4) 0.073(4) 0.011(3) -0.040(3) -0.023(3) O1M 0.045(2) 0.069(3) 0.070(3) -0.008(2) -0.027(2) -0.001(2) C1M 0.050(4) 0.085(6) 0.134(8) -0.008(5) -0.036(4) -0.014(4) O2M 0.077(3) 0.060(3) 0.041(2) -0.015(2) -0.006(2) -0.021(2) C2M 0.42(2) 0.30(2) 0.095(9) -0.100(11) 0.113(12) -0.31(2) C3M 0.066(5) 0.092(8) 0.201(12) 0.025(7) -0.059(6) -0.017(5) O3M 0.048(2) 0.058(3) 0.071(3) 0.012(2) -0.022(2) -0.016(2) C4M 0.076(5) 0.057(6) 0.189(11) -0.046(6) 0.017(6) -0.023(4) O4M 0.063(3) 0.047(3) 0.081(3) -0.022(2) 0.020(2) -0.014(2) O5M 0.059(2) 0.058(3) 0.055(3) -0.002(2) -0.022(2) -0.023(2) C5M 0.141(8) 0.141(10) 0.080(6) 0.014(6) -0.055(6) -0.090(7) O6M 0.0426(19) 0.042(2) 0.039(2) -0.0050(17) -0.0070(16) -0.0046(17) C6M 0.059(4) 0.054(5) 0.145(8) -0.037(5) -0.042(4) 0.003(4) O7M 0.060(3) 0.083(4) 0.103(4) 0.012(3) -0.031(3) -0.021(3) C7M 0.078(5) 0.062(6) 0.190(11) -0.009(7) 0.041(6) -0.005(5) O8M 0.192(8) 0.129(8) 0.175(9) -0.029(7) -0.039(7) -0.016(7) C8M 0.186(10) 0.057(6) 0.095(7) 0.001(5) -0.052(7) 0.017(7) O9M 0.077(3) 0.082(5) 0.130(5) -0.010(4) -0.031(3) 0.006(3) C9M 0.068(5) 0.109(8) 0.115(8) -0.004(6) -0.024(5) -0.010(5) C101 0.047(3) 0.052(5) 0.097(6) -0.020(4) -0.028(4) 0.005(3) C102 0.042(3) 0.038(4) 0.130(7) -0.015(4) -0.019(4) 0.000(3) C103 0.031(3) 0.065(5) 0.090(6) -0.018(4) -0.015(3) 0.008(3) C104 0.043(3) 0.061(5) 0.092(6) -0.034(4) -0.019(3) -0.002(3) C105 0.039(3) 0.043(4) 0.083(5) -0.015(3) -0.009(3) -0.001(3) C106 0.050(3) 0.045(4) 0.088(5) -0.014(4) -0.020(3) 0.001(3) C107 0.114(6) 0.113(8) 0.100(7) -0.010(6) -0.041(5) -0.062(6) C108 0.056(4) 0.087(7) 0.091(6) -0.008(5) 0.004(4) 0.004(4) C109 0.071(4) 0.065(6) 0.096(6) -0.025(4) -0.003(4) -0.019(4) C201 0.059(4) 0.053(4) 0.074(5) -0.017(4) -0.024(3) -0.003(3) C202 0.055(3) 0.054(4) 0.066(4) -0.011(3) -0.029(3) -0.010(3) C203 0.037(3) 0.052(4) 0.083(5) -0.016(4) -0.021(3) 0.000(3) C204 0.059(4) 0.068(5) 0.081(5) -0.013(4) -0.030(4) -0.008(4) C205 0.077(5) 0.071(6) 0.085(6) -0.028(4) -0.041(4) -0.006(4) C206 0.067(4) 0.068(5) 0.065(5) -0.011(4) -0.021(3) 0.003(4) C207 0.098(6) 0.090(7) 0.076(6) 0.003(5) -0.021(5) -0.031(5) C208 0.062(4) 0.074(6) 0.072(5) 0.002(4) -0.016(4) -0.004(4) C209 0.050 0.050 0.050 -0.008 -0.013 -0.004 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N11G 2.261(4) . ? Cd1 N41E 2.280(4) 1_663 ? Cd1 O3B 2.313(4) . ? Cd1 O1M 2.364(4) . ? Cd1 O3C 2.474(3) . ? Cd1 O2C 2.491(4) . ? Cd1 O3A 2.608(4) . ? Cd2 N11E 2.300(4) . ? Cd2 O1E 2.311(4) . ? Cd2 N41G 2.315(4) . ? Cd2 O3D 2.412(4) . ? Cd2 O1D 2.430(5) . ? Cd2 O3F 2.465(4) . ? Cd2 O1F 2.613(4) . ? Cd3 N41A 2.287(4) 1_645 ? Cd3 N11A 2.322(4) . ? Cd3 N41C 2.364(3) 1_556 ? Cd3 N11C 2.372(4) . ? Cd3 O1H 2.383(4) . ? Cd3 O1G 2.511(5) . ? Cd4 N11D 2.240(4) . ? Cd4 N41F 2.274(4) . ? Cd4 O2M 2.324(4) . ? Cd4 O3M 2.333(4) . ? Cd4 O3C 2.419(4) . ? Cd4 O3A 2.442(3) . ? Cd5 N41B 2.238(4) 1_645 ? Cd5 N11B 2.257(4) . ? Cd5 O3J 2.439(4) . ? Cd5 O3K 2.449(4) . ? Cd5 O2K 2.450(4) . ? Cd5 O3I 2.502(7) . ? Cd5 O2J 2.564(4) . ? Cd6 N11F 2.254(4) . ? Cd6 N41D 2.292(4) 1_447 ? Cd6 O6M 2.327(4) . ? Cd6 O4M 2.329(4) . ? Cd6 O5M 2.385(4) . ? Cd6 O1F 2.517(4) . ? Cd6 O2F 2.589(4) . ? N11A C15A 1.332(6) . ? N11A C11A 1.344(7) . ? C11A C12A 1.376(8) . ? C12A C13A 1.409(7) . ? C13A C14A 1.375(7) . ? C13A C21A 1.473(7) . ? C14A C15A 1.390(7) . ? C21A C26A 1.399(7) . ? C21A C22A 1.401(7) . ? C22A C23A 1.378(7) . ? C23A C24A 1.411(7) . ? C24A C25A 1.412(7) . ? C24A C31A 1.476(6) . ? C25A C26A 1.366(7) . ? C31A C36A 1.398(7) . ? C31A C32A 1.404(7) . ? C32A C33A 1.381(7) . ? C33A C34A 1.400(6) . ? C34A C35A 1.410(7) . ? C34A C43A 1.475(6) . ? C35A C36A 1.377(7) . ? N41A C45A 1.342(6) . ? N41A C41A 1.349(6) . ? N41A Cd3 2.287(4) 1_465 ? C41A C42A 1.368(7) . ? C42A C43A 1.402(7) . ? C43A C44A 1.393(6) . ? C44A C45A 1.390(6) . ? N11B C15B 1.326(6) . ? N11B C11B 1.330(7) . ? C11B C12B 1.364(7) . ? C12B C13B 1.384(6) . ? C13B C14B 1.389(7) . ? C13B C21B 1.487(6) . ? C14B C15B 1.388(7) . ? C21B C26B 1.387(7) . ? C21B C22B 1.392(7) . ? C22B C23B 1.373(7) . ? C23B C24B 1.402(7) . ? C24B C25B 1.394(7) . ? C24B C31B 1.492(7) . ? C25B C26B 1.401(7) . ? C31B C32B 1.378(7) . ? C31B C36B 1.410(7) . ? C32B C33B 1.385(7) . ? C33B C34B 1.410(7) . ? C34B C35B 1.407(6) . ? C34B C43B 1.459(6) . ? C35B C36B 1.360(7) . ? N41B C45B 1.338(6) . ? N41B C41B 1.340(7) . ? N41B Cd5 2.238(4) 1_465 ? C41B C42B 1.366(7) . ? C42B C43B 1.410(7) . ? C43B C44B 1.375(7) . ? C44B C45B 1.385(7) . ? N11C C15C 1.303(7) . ? N11C C11C 1.339(7) . ? C11C C12C 1.379(7) . ? C12C C13C 1.392(7) . ? C13C C14C 1.346(7) . ? C13C C21C 1.502(6) . ? C14C C15C 1.409(7) . ? C21C C22C 1.385(7) . ? C21C C26C 1.387(7) . ? C22C C23C 1.390(6) . ? C23C C24C 1.397(7) . ? C24C C25C 1.385(7) . ? C24C C31C 1.483(6) . ? C25C C26C 1.393(6) . ? C31C C32C 1.389(6) . ? C31C C36C 1.406(6) . ? C32C C33C 1.390(6) . ? C33C C34C 1.401(7) . ? C34C C35C 1.386(6) . ? C34C C43C 1.482(6) . ? C35C C36C 1.384(6) . ? N41C C41C 1.346(6) . ? N41C C45C 1.350(6) . ? N41C Cd3 2.364(3) 1_554 ? C41C C42C 1.369(6) . ? C42C C43C 1.403(6) . ? C43C C44C 1.385(6) . ? C44C C45C 1.377(6) . ? N11D C11D 1.338(7) . ? N11D C15D 1.343(7) . ? C11D C12D 1.377(7) . ? C12D C13D 1.392(7) . ? C13D C14D 1.388(7) . ? C13D C21D 1.476(6) . ? C14D C15D 1.368(7) . ? C21D C26D 1.399(7) . ? C21D C22D 1.402(6) . ? C22D C23D 1.390(7) . ? C23D C24D 1.395(7) . ? C24D C25D 1.411(6) . ? C24D C31D 1.485(6) . ? C25D C26D 1.388(7) . ? C31D C36D 1.401(8) . ? C31D C32D 1.410(7) . ? C32D C33D 1.380(7) . ? C33D C34D 1.394(8) . ? C34D C35D 1.385(7) . ? C34D C43D 1.492(7) . ? C35D C36D 1.382(7) . ? N41D C45D 1.340(7) . ? N41D C41D 1.353(7) . ? N41D Cd6 2.292(4) 1_663 ? C41D C42D 1.376(7) . ? C42D C43D 1.395(7) . ? C43D C44D 1.407(7) . ? C44D C45D 1.377(7) . ? N11E C15E 1.325(7) . ? N11E C11E 1.329(7) . ? C11E C12E 1.385(7) . ? C12E C13E 1.384(7) . ? C13E C14E 1.378(7) . ? C13E C21E 1.498(6) . ? C14E C15E 1.391(7) . ? C21E C26E 1.385(7) . ? C21E C22E 1.405(7) . ? C22E C23E 1.405(7) . ? C23E C24E 1.378(7) . ? C24E C25E 1.405(7) . ? C24E C31E 1.484(7) . ? C25E C26E 1.390(7) . ? C31E C32E 1.385(7) . ? C31E C36E 1.398(7) . ? C32E C33E 1.392(7) . ? C33E C34E 1.387(7) . ? C34E C35E 1.410(7) . ? C34E C43E 1.489(6) . ? C35E C36E 1.372(7) . ? N41E C41E 1.332(7) . ? N41E C45E 1.347(7) . ? N41E Cd1 2.280(4) 1_447 ? C41E C42E 1.379(7) . ? C42E C43E 1.389(7) . ? C43E C44E 1.386(8) . ? C44E C45E 1.384(7) . ? N11F C11F 1.328(7) . ? N11F C15F 1.328(6) . ? C11F C12F 1.376(8) . ? C12F C13F 1.397(7) . ? C13F C14F 1.392(7) . ? C13F C21F 1.486(7) . ? C14F C15F 1.373(7) . ? C21F C22F 1.386(7) . ? C21F C26F 1.391(7) . ? C22F C23F 1.389(7) . ? C23F C24F 1.404(7) . ? C24F C25F 1.395(7) . ? C24F C31F 1.489(7) . ? C25F C26F 1.373(7) . ? C31F C36F 1.390(7) . ? C31F C32F 1.408(7) . ? C32F C33F 1.386(7) . ? C33F C34F 1.389(7) . ? C34F C35F 1.372(7) . ? C34F C43F 1.490(6) . ? C35F C36F 1.391(7) . ? N41F C45F 1.331(7) . ? N41F C41F 1.345(7) . ? C41F C42F 1.366(7) . ? C42F C43F 1.402(7) . ? C43F C44F 1.410(7) . ? C44F C45F 1.377(7) . ? N11G C15G 1.337(7) . ? N11G C11G 1.352(6) . ? C11G C12G 1.383(7) . ? C12G C13G 1.378(7) . ? C13G C14G 1.396(7) . ? C13G C21G 1.485(6) . ? C14G C15G 1.389(7) . ? C21G C22G 1.388(7) . ? C21G C26G 1.399(7) . ? C22G C23G 1.381(7) . ? C23G C24G 1.388(7) . ? C24G C25G 1.387(7) . ? C24G C31G 1.497(7) . ? C25G C26G 1.393(7) . ? C31G C32G 1.392(7) . ? C31G C36G 1.400(8) . ? C32G C33G 1.401(7) . ? C33G C34G 1.380(8) . ? C34G C35G 1.402(7) . ? C34G C43G 1.472(7) . ? C35G C36G 1.393(7) . ? N41G C41G 1.328(7) . ? N41G C45G 1.335(7) . ? C41G C42G 1.389(7) . ? C42G C43G 1.400(7) . ? C43G C44G 1.394(7) . ? C44G C45G 1.376(7) . ? N1A O2A 1.238(6) . ? N1A O1A 1.253(6) . ? N1A O3A 1.271(6) . ? N1B O2B 1.215(6) . ? N1B O1B 1.229(6) . ? N1B O3B 1.259(6) . ? N1C O1C 1.213(5) . ? N1C O2C 1.267(6) . ? N1C O3C 1.268(6) . ? N1D O2D 1.223(7) . ? N1D O1D 1.248(7) . ? N1D O3D 1.259(6) . ? N1E O2E 1.235(6) . ? N1E O3E 1.237(7) . ? N1E O1E 1.245(6) . ? N1F O2F 1.242(6) . ? N1F O3F 1.259(5) . ? N1F O1F 1.272(6) . ? N1G O1G 1.194(6) . ? N1G O3G 1.190(8) . ? N1G O2G 1.217(8) . ? N1H O2H 1.211(6) . ? N1H O3H 1.258(6) . ? N1H O1H 1.275(6) . ? N1I O2I 1.121(10) . ? N1I O1I 1.142(9) . ? N1I O3I 1.217(9) . ? N1J O2J 1.245(6) . ? N1J O1J 1.248(6) . ? N1J O3J 1.257(6) . ? N1K O1K 1.201(7) . ? N1K O2K 1.267(6) . ? N1K O3K 1.270(6) . ? N1L O3L 1.230(6) . ? N1L O2L 1.235(7) . ? N1L O1L 1.241(7) . ? O1M C1M 1.370(7) . ? O2M C2M 1.315(11) . ? C3M O3M 1.398(9) . ? C4M O4M 1.410(9) . ? O5M C5M 1.400(8) . ? O6M C6M 1.408(8) . ? O7M C7M 1.452(11) . ? O8M C8M 1.362(12) . ? O9M C9M 1.401(9) . ? C101 C102 1.385(11) . ? C101 C106 1.389(10) . ? C101 C107 1.520(10) . ? C102 C103 1.393(10) . ? C103 C104 1.381(10) . ? C103 C108 1.495(11) . ? C104 C105 1.394(10) . ? C105 C106 1.395(9) . ? C105 C109 1.514(10) . ? C201 C202 1.359(9) . ? C201 C206 1.411(9) . ? C201 C207 1.537(11) . ? C202 C203 1.385(9) . ? C203 C204 1.346(9) . ? C203 C208 1.523(10) . ? C204 C205 1.375(10) . ? C205 C206 1.389(11) . ? C205 C209 1.537(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11G Cd1 N41E 169.44(14) . 1_663 ? N11G Cd1 O3B 109.74(15) . . ? N41E Cd1 O3B 80.32(15) 1_663 . ? N11G Cd1 O1M 92.93(15) . . ? N41E Cd1 O1M 91.06(15) 1_663 . ? O3B Cd1 O1M 85.31(16) . . ? N11G Cd1 O3C 80.10(13) . . ? N41E Cd1 O3C 90.13(13) 1_663 . ? O3B Cd1 O3C 139.57(15) . . ? O1M Cd1 O3C 134.42(14) . . ? N11G Cd1 O2C 91.30(13) . . ? N41E Cd1 O2C 85.67(13) 1_663 . ? O3B Cd1 O2C 88.39(15) . . ? O1M Cd1 O2C 173.32(13) . . ? O3C Cd1 O2C 51.55(12) . . ? N11G Cd1 O3A 84.34(14) . . ? N41E Cd1 O3A 87.72(14) 1_663 . ? O3B Cd1 O3A 153.38(15) . . ? O1M Cd1 O3A 71.12(13) . . ? O3C Cd1 O3A 63.40(12) . . ? O2C Cd1 O3A 114.49(12) . . ? N11E Cd2 O1E 115.35(14) . . ? N11E Cd2 N41G 157.45(14) . . ? O1E Cd2 N41G 81.43(14) . . ? N11E Cd2 O3D 88.93(14) . . ? O1E Cd2 O3D 137.59(15) . . ? N41G Cd2 O3D 87.46(14) . . ? N11E Cd2 O1D 97.64(16) . . ? O1E Cd2 O1D 88.82(17) . . ? N41G Cd2 O1D 97.67(16) . . ? O3D Cd2 O1D 52.20(14) . . ? N11E Cd2 O3F 84.84(14) . . ? O1E Cd2 O3F 79.95(15) . . ? N41G Cd2 O3F 83.46(14) . . ? O3D Cd2 O3F 139.32(12) . . ? O1D Cd2 O3F 168.44(13) . . ? N11E Cd2 O1F 75.55(13) . . ? O1E Cd2 O1F 129.15(15) . . ? N41G Cd2 O1F 82.13(13) . . ? O3D Cd2 O1F 89.00(12) . . ? O1D Cd2 O1F 141.03(14) . . ? O3F Cd2 O1F 50.52(11) . . ? N41A Cd3 N11A 159.26(14) 1_645 . ? N41A Cd3 N41C 87.96(12) 1_645 1_556 ? N11A Cd3 N41C 92.05(13) . 1_556 ? N41A Cd3 N11C 91.97(13) 1_645 . ? N11A Cd3 N11C 91.86(14) . . ? N41C Cd3 N11C 169.06(14) 1_556 . ? N41A Cd3 O1H 115.78(14) 1_645 . ? N11A Cd3 O1H 84.84(14) . . ? N41C Cd3 O1H 84.39(12) 1_556 . ? N11C Cd3 O1H 85.79(12) . . ? N41A Cd3 O1G 81.55(15) 1_645 . ? N11A Cd3 O1G 79.02(15) . . ? N41C Cd3 O1G 110.40(14) 1_556 . ? N11C Cd3 O1G 80.38(15) . . ? O1H Cd3 O1G 158.30(13) . . ? N11D Cd4 N41F 173.24(14) . . ? N11D Cd4 O2M 88.48(15) . . ? N41F Cd4 O2M 96.06(15) . . ? N11D Cd4 O3M 91.94(14) . . ? N41F Cd4 O3M 93.36(15) . . ? O2M Cd4 O3M 86.16(16) . . ? N11D Cd4 O3C 87.02(14) . . ? N41F Cd4 O3C 89.17(14) . . ? O2M Cd4 O3C 170.77(14) . . ? O3M Cd4 O3C 85.94(14) . . ? N11D Cd4 O3A 85.14(13) . . ? N41F Cd4 O3A 88.23(13) . . ? O2M Cd4 O3A 120.91(15) . . ? O3M Cd4 O3A 152.59(15) . . ? O3C Cd4 O3A 66.71(12) . . ? N41B Cd5 N11B 170.37(14) 1_645 . ? N41B Cd5 O3J 85.94(14) 1_645 . ? N11B Cd5 O3J 85.09(15) . . ? N41B Cd5 O3K 91.62(14) 1_645 . ? N11B Cd5 O3K 90.11(15) . . ? O3J Cd5 O3K 121.65(13) . . ? N41B Cd5 O2K 91.54(17) 1_645 . ? N11B Cd5 O2K 96.97(17) . . ? O3J Cd5 O2K 173.11(14) . . ? O3K Cd5 O2K 51.94(13) . . ? N41B Cd5 O3I 90.25(16) 1_645 . ? N11B Cd5 O3I 90.62(17) . . ? O3J Cd5 O3I 73.8(2) . . ? O3K Cd5 O3I 164.5(2) . . ? O2K Cd5 O3I 112.6(2) . . ? N41B Cd5 O2J 84.91(14) 1_645 . ? N11B Cd5 O2J 86.74(15) . . ? O3J Cd5 O2J 51.21(12) . . ? O3K Cd5 O2J 70.49(12) . . ? O2K Cd5 O2J 122.21(14) . . ? O3I Cd5 O2J 125.0(2) . . ? N11F Cd6 N41D 168.34(15) . 1_447 ? N11F Cd6 O6M 94.03(14) . . ? N41D Cd6 O6M 87.74(15) 1_447 . ? N11F Cd6 O4M 92.36(17) . . ? N41D Cd6 O4M 90.79(17) 1_447 . ? O6M Cd6 O4M 155.25(15) . . ? N11F Cd6 O5M 94.13(14) . . ? N41D Cd6 O5M 97.45(14) 1_447 . ? O6M Cd6 O5M 74.63(14) . . ? O4M Cd6 O5M 81.07(16) . . ? N11F Cd6 O1F 81.88(14) . . ? N41D Cd6 O1F 87.19(13) 1_447 . ? O6M Cd6 O1F 78.61(12) . . ? O4M Cd6 O1F 126.01(14) . . ? O5M Cd6 O1F 152.60(14) . . ? N11F Cd6 O2F 82.68(13) . . ? N41D Cd6 O2F 87.23(14) 1_447 . ? O6M Cd6 O2F 128.89(12) . . ? O4M Cd6 O2F 75.66(15) . . ? O5M Cd6 O2F 156.33(14) . . ? O1F Cd6 O2F 50.35(12) . . ? C15A N11A C11A 116.9(5) . . ? C15A N11A Cd3 120.3(3) . . ? C11A N11A Cd3 122.9(3) . . ? N11A C11A C12A 124.1(5) . . ? C11A C12A C13A 118.7(5) . . ? C14A C13A C12A 117.1(5) . . ? C14A C13A C21A 122.0(4) . . ? C12A C13A C21A 120.8(5) . . ? C13A C14A C15A 120.2(4) . . ? N11A C15A C14A 123.0(5) . . ? C26A C21A C22A 117.4(4) . . ? C26A C21A C13A 121.8(4) . . ? C22A C21A C13A 120.7(4) . . ? C23A C22A C21A 121.5(5) . . ? C22A C23A C24A 121.0(5) . . ? C23A C24A C25A 117.0(4) . . ? C23A C24A C31A 121.9(4) . . ? C25A C24A C31A 120.9(4) . . ? C26A C25A C24A 121.4(5) . . ? C25A C26A C21A 121.7(5) . . ? C36A C31A C32A 117.8(4) . . ? C36A C31A C24A 120.7(4) . . ? C32A C31A C24A 121.5(4) . . ? C33A C32A C31A 120.7(5) . . ? C32A C33A C34A 121.8(5) . . ? C33A C34A C35A 117.0(4) . . ? C33A C34A C43A 122.0(4) . . ? C35A C34A C43A 121.0(4) . . ? C36A C35A C34A 121.2(4) . . ? C35A C36A C31A 121.3(5) . . ? C45A N41A C41A 116.1(4) . . ? C45A N41A Cd3 120.2(3) . 1_465 ? C41A N41A Cd3 123.6(3) . 1_465 ? N41A C41A C42A 124.1(5) . . ? C41A C42A C43A 120.2(5) . . ? C44A C43A C42A 116.0(4) . . ? C44A C43A C34A 121.4(4) . . ? C42A C43A C34A 122.7(4) . . ? C45A C44A C43A 120.2(4) . . ? N41A C45A C44A 123.4(4) . . ? C15B N11B C11B 118.9(5) . . ? C15B N11B Cd5 120.4(4) . . ? C11B N11B Cd5 120.5(3) . . ? N11B C11B C12B 123.2(5) . . ? C11B C12B C13B 118.7(5) . . ? C12B C13B C14B 118.5(4) . . ? C12B C13B C21B 121.1(5) . . ? C14B C13B C21B 120.4(4) . . ? C15B C14B C13B 118.8(5) . . ? N11B C15B C14B 121.8(5) . . ? C26B C21B C22B 118.5(5) . . ? C26B C21B C13B 120.0(5) . . ? C22B C21B C13B 121.5(5) . . ? C23B C22B C21B 121.4(5) . . ? C22B C23B C24B 120.7(5) . . ? C25B C24B C23B 118.3(5) . . ? C25B C24B C31B 121.3(5) . . ? C23B C24B C31B 120.4(4) . . ? C24B C25B C26B 120.5(5) . . ? C21B C26B C25B 120.6(5) . . ? C32B C31B C36B 118.1(5) . . ? C32B C31B C24B 121.4(4) . . ? C36B C31B C24B 120.5(4) . . ? C31B C32B C33B 121.1(5) . . ? C32B C33B C34B 120.7(5) . . ? C35B C34B C33B 117.7(4) . . ? C35B C34B C43B 121.2(4) . . ? C33B C34B C43B 121.1(4) . . ? C36B C35B C34B 120.7(4) . . ? C35B C36B C31B 121.6(5) . . ? C45B N41B C41B 118.3(4) . . ? C45B N41B Cd5 121.9(3) . 1_465 ? C41B N41B Cd5 119.8(3) . 1_465 ? N41B C41B C42B 122.8(5) . . ? C41B C42B C43B 119.9(5) . . ? C44B C43B C42B 116.2(4) . . ? C44B C43B C34B 122.9(4) . . ? C42B C43B C34B 120.9(5) . . ? C43B C44B C45B 121.2(5) . . ? N41B C45B C44B 121.6(5) . . ? C15C N11C C11C 116.4(4) . . ? C15C N11C Cd3 119.3(3) . . ? C11C N11C Cd3 124.3(3) . . ? N11C C11C C12C 123.0(5) . . ? C11C C12C C13C 120.6(5) . . ? C14C C13C C12C 115.7(4) . . ? C14C C13C C21C 121.1(4) . . ? C12C C13C C21C 123.2(4) . . ? C13C C14C C15C 120.6(5) . . ? N11C C15C C14C 123.7(5) . . ? C22C C21C C26C 118.6(4) . . ? C22C C21C C13C 121.3(4) . . ? C26C C21C C13C 120.1(4) . . ? C21C C22C C23C 120.5(4) . . ? C22C C23C C24C 121.2(4) . . ? C25C C24C C23C 117.8(4) . . ? C25C C24C C31C 120.7(4) . . ? C23C C24C C31C 121.5(4) . . ? C24C C25C C26C 121.1(5) . . ? C21C C26C C25C 120.8(5) . . ? C32C C31C C36C 117.0(4) . . ? C32C C31C C24C 122.3(4) . . ? C36C C31C C24C 120.7(4) . . ? C31C C32C C33C 121.5(4) . . ? C32C C33C C34C 121.2(4) . . ? C35C C34C C33C 117.4(4) . . ? C35C C34C C43C 120.7(4) . . ? C33C C34C C43C 121.9(4) . . ? C36C C35C C34C 121.5(4) . . ? C35C C36C C31C 121.4(4) . . ? C41C N41C C45C 116.3(4) . . ? C41C N41C Cd3 126.4(3) . 1_554 ? C45C N41C Cd3 117.4(3) . 1_554 ? N41C C41C C42C 124.2(4) . . ? C41C C42C C43C 119.6(4) . . ? C44C C43C C42C 116.3(4) . . ? C44C C43C C34C 121.6(4) . . ? C42C C43C C34C 122.1(4) . . ? C45C C44C C43C 120.8(4) . . ? N41C C45C C44C 122.9(4) . . ? C11D N11D C15D 116.9(4) . . ? C11D N11D Cd4 119.4(3) . . ? C15D N11D Cd4 123.6(4) . . ? N11D C11D C12D 123.0(5) . . ? C11D C12D C13D 120.0(5) . . ? C14D C13D C12D 116.5(5) . . ? C14D C13D C21D 122.7(4) . . ? C12D C13D C21D 120.8(5) . . ? C15D C14D C13D 120.1(5) . . ? N11D C15D C14D 123.4(5) . . ? C26D C21D C22D 118.0(4) . . ? C26D C21D C13D 120.8(4) . . ? C22D C21D C13D 121.2(4) . . ? C23D C22D C21D 120.8(4) . . ? C22D C23D C24D 121.1(4) . . ? C23D C24D C25D 118.4(4) . . ? C23D C24D C31D 121.4(4) . . ? C25D C24D C31D 120.2(4) . . ? C26D C25D C24D 120.1(5) . . ? C25D C26D C21D 121.5(4) . . ? C36D C31D C32D 117.9(5) . . ? C36D C31D C24D 121.2(4) . . ? C32D C31D C24D 120.9(5) . . ? C33D C32D C31D 120.4(5) . . ? C32D C33D C34D 120.9(5) . . ? C35D C34D C33D 119.1(5) . . ? C35D C34D C43D 120.9(5) . . ? C33D C34D C43D 119.9(5) . . ? C36D C35D C34D 120.5(5) . . ? C35D C36D C31D 121.2(5) . . ? C45D N41D C41D 117.3(5) . . ? C45D N41D Cd6 123.2(4) . 1_663 ? C41D N41D Cd6 119.5(3) . 1_663 ? N41D C41D C42D 122.2(5) . . ? C41D C42D C43D 120.7(5) . . ? C42D C43D C44D 116.8(5) . . ? C42D C43D C34D 122.1(5) . . ? C44D C43D C34D 121.1(5) . . ? C45D C44D C43D 118.9(5) . . ? N41D C45D C44D 124.0(5) . . ? C15E N11E C11E 116.4(5) . . ? C15E N11E Cd2 122.7(4) . . ? C11E N11E Cd2 120.8(3) . . ? N11E C11E C12E 123.7(5) . . ? C13E C12E C11E 119.9(5) . . ? C14E C13E C12E 116.4(5) . . ? C14E C13E C21E 122.9(4) . . ? C12E C13E C21E 120.7(5) . . ? C13E C14E C15E 119.9(5) . . ? N11E C15E C14E 123.7(5) . . ? C26E C21E C22E 118.6(4) . . ? C26E C21E C13E 120.9(4) . . ? C22E C21E C13E 120.4(5) . . ? C23E C22E C21E 120.3(5) . . ? C24E C23E C22E 121.3(5) . . ? C23E C24E C25E 117.7(5) . . ? C23E C24E C31E 121.9(5) . . ? C25E C24E C31E 120.5(5) . . ? C26E C25E C24E 121.8(5) . . ? C21E C26E C25E 120.3(5) . . ? C32E C31E C36E 117.8(4) . . ? C32E C31E C24E 121.8(4) . . ? C36E C31E C24E 120.4(5) . . ? C31E C32E C33E 121.4(5) . . ? C34E C33E C32E 120.6(5) . . ? C33E C34E C35E 118.2(4) . . ? C33E C34E C43E 121.1(4) . . ? C35E C34E C43E 120.7(4) . . ? C36E C35E C34E 120.6(5) . . ? C35E C36E C31E 121.5(5) . . ? C41E N41E C45E 118.9(4) . . ? C41E N41E Cd1 122.1(3) . 1_447 ? C45E N41E Cd1 118.3(4) . 1_447 ? N41E C41E C42E 122.1(5) . . ? C41E C42E C43E 120.1(5) . . ? C44E C43E C42E 117.2(5) . . ? C44E C43E C34E 121.5(5) . . ? C42E C43E C34E 121.3(5) . . ? C45E C44E C43E 120.1(5) . . ? N41E C45E C44E 121.6(5) . . ? C11F N11F C15F 115.9(4) . . ? C11F N11F Cd6 123.0(3) . . ? C15F N11F Cd6 121.1(4) . . ? N11F C11F C12F 124.1(5) . . ? C11F C12F C13F 120.1(6) . . ? C14F C13F C12F 115.4(5) . . ? C14F C13F C21F 122.0(4) . . ? C12F C13F C21F 122.6(5) . . ? C15F C14F C13F 120.1(4) . . ? N11F C15F C14F 124.3(5) . . ? C22F C21F C26F 118.0(5) . . ? C22F C21F C13F 121.0(4) . . ? C26F C21F C13F 121.0(5) . . ? C21F C22F C23F 121.9(5) . . ? C22F C23F C24F 119.6(5) . . ? C25F C24F C23F 118.3(5) . . ? C25F C24F C31F 121.8(5) . . ? C23F C24F C31F 119.9(5) . . ? C26F C25F C24F 121.2(5) . . ? C25F C26F C21F 121.2(5) . . ? C36F C31F C32F 117.3(4) . . ? C36F C31F C24F 122.7(4) . . ? C32F C31F C24F 120.0(4) . . ? C33F C32F C31F 120.5(5) . . ? C32F C33F C34F 121.2(4) . . ? C35F C34F C33F 118.8(4) . . ? C35F C34F C43F 121.3(5) . . ? C33F C34F C43F 119.9(4) . . ? C34F C35F C36F 120.6(5) . . ? C31F C36F C35F 121.7(4) . . ? C45F N41F C41F 116.2(4) . . ? C45F N41F Cd4 118.3(3) . . ? C41F N41F Cd4 125.4(4) . . ? N41F C41F C42F 124.3(5) . . ? C41F C42F C43F 119.8(5) . . ? C42F C43F C44F 116.0(5) . . ? C42F C43F C34F 122.4(4) . . ? C44F C43F C34F 121.6(5) . . ? C45F C44F C43F 119.5(5) . . ? N41F C45F C44F 124.2(5) . . ? C15G N11G C11G 117.7(5) . . ? C15G N11G Cd1 119.1(3) . . ? C11G N11G Cd1 123.2(4) . . ? N11G C11G C12G 122.1(5) . . ? C13G C12G C11G 120.6(5) . . ? C12G C13G C14G 117.2(4) . . ? C12G C13G C21G 122.7(4) . . ? C14G C13G C21G 120.1(5) . . ? C15G C14G C13G 119.4(5) . . ? N11G C15G C14G 123.0(5) . . ? C22G C21G C26G 118.2(4) . . ? C22G C21G C13G 121.6(4) . . ? C26G C21G C13G 120.2(5) . . ? C23G C22G C21G 121.0(5) . . ? C22G C23G C24G 121.3(5) . . ? C25G C24G C23G 118.0(5) . . ? C25G C24G C31G 119.8(5) . . ? C23G C24G C31G 122.2(5) . . ? C24G C25G C26G 121.1(5) . . ? C25G C26G C21G 120.4(5) . . ? C32G C31G C36G 118.8(5) . . ? C32G C31G C24G 120.6(5) . . ? C36G C31G C24G 120.6(5) . . ? C31G C32G C33G 120.1(6) . . ? C34G C33G C32G 121.4(5) . . ? C33G C34G C35G 118.6(5) . . ? C33G C34G C43G 121.4(5) . . ? C35G C34G C43G 119.9(5) . . ? C36G C35G C34G 120.4(5) . . ? C35G C36G C31G 120.7(5) . . ? C41G N41G C45G 117.2(4) . . ? C41G N41G Cd2 124.8(4) . . ? C45G N41G Cd2 117.4(3) . . ? N41G C41G C42G 122.9(5) . . ? C41G C42G C43G 120.2(5) . . ? C44G C43G C42G 115.8(5) . . ? C44G C43G C34G 121.3(5) . . ? C42G C43G C34G 122.9(4) . . ? C45G C44G C43G 120.0(5) . . ? N41G C45G C44G 123.8(5) . . ? O2A N1A O1A 121.6(5) . . ? O2A N1A O3A 117.9(5) . . ? O1A N1A O3A 120.6(5) . . ? N1A O3A Cd4 104.1(3) . . ? N1A O3A Cd1 142.4(3) . . ? Cd4 O3A Cd1 112.05(15) . . ? O2B N1B O1B 120.3(5) . . ? O2B N1B O3B 118.6(4) . . ? O1B N1B O3B 121.1(5) . . ? N1B O3B Cd1 116.6(3) . . ? O1C N1C O2C 121.9(5) . . ? O1C N1C O3C 121.4(5) . . ? O2C N1C O3C 116.7(4) . . ? N1C O3C Cd4 144.1(3) . . ? N1C O3C Cd1 96.2(3) . . ? Cd4 O3C Cd1 117.76(15) . . ? N1C O2C Cd1 95.4(3) . . ? O2D N1D O1D 123.4(6) . . ? O2D N1D O3D 120.3(6) . . ? O1D N1D O3D 116.3(5) . . ? N1D O3D Cd2 96.0(4) . . ? N1D O1D Cd2 95.5(4) . . ? O2E N1E O3E 123.4(5) . . ? O2E N1E O1E 119.6(5) . . ? O3E N1E O1E 117.0(5) . . ? N1E O1E Cd2 111.0(3) . . ? O2F N1F O3F 122.2(5) . . ? O2F N1F O1F 119.6(4) . . ? O3F N1F O1F 118.1(4) . . ? N1F O3F Cd2 99.4(3) . . ? N1F O2F Cd6 93.4(3) . . ? N1F O1F Cd6 96.1(3) . . ? N1F O1F Cd2 91.9(3) . . ? Cd6 O1F Cd2 170.55(15) . . ? O1G N1G O3G 117.6(7) . . ? O1G N1G O2G 120.8(6) . . ? O3G N1G O2G 121.4(7) . . ? N1G O1G Cd3 132.5(5) . . ? O2H N1H O3H 120.8(6) . . ? O2H N1H O1H 120.3(5) . . ? O3H N1H O1H 118.9(5) . . ? N1H O1H Cd3 115.9(3) . . ? O2I N1I O1I 130.6(12) . . ? O2I N1I O3I 110.2(9) . . ? O1I N1I O3I 119.2(10) . . ? N1I O3I Cd5 105.8(5) . . ? O2J N1J O1J 120.8(5) . . ? O2J N1J O3J 119.9(4) . . ? O1J N1J O3J 119.3(5) . . ? N1J O3J Cd5 97.3(3) . . ? N1J O2J Cd5 91.6(3) . . ? O1K N1K O2K 123.0(5) . . ? O1K N1K O3K 121.5(6) . . ? O2K N1K O3K 115.4(5) . . ? N1K O3K Cd5 96.3(3) . . ? N1K O2K Cd5 96.3(3) . . ? O3L N1L O2L 121.0(6) . . ? O3L N1L O1L 119.1(6) . . ? O2L N1L O1L 119.9(6) . . ? C1M O1M Cd1 132.6(5) . . ? C2M O2M Cd4 133.2(6) . . ? C3M O3M Cd4 125.3(5) . . ? C4M O4M Cd6 124.4(4) . . ? C5M O5M Cd6 126.5(4) . . ? C6M O6M Cd6 129.5(3) . . ? C102 C101 C106 118.5(6) . . ? C102 C101 C107 122.6(7) . . ? C106 C101 C107 118.8(8) . . ? C101 C102 C103 123.3(7) . . ? C104 C103 C102 116.1(7) . . ? C104 C103 C108 121.5(7) . . ? C102 C103 C108 122.4(7) . . ? C103 C104 C105 123.1(6) . . ? C104 C105 C106 118.4(6) . . ? C104 C105 C109 122.6(6) . . ? C106 C105 C109 118.9(7) . . ? C101 C106 C105 120.5(7) . . ? C202 C201 C206 119.3(7) . . ? C202 C201 C207 121.6(6) . . ? C206 C201 C207 119.1(7) . . ? C201 C202 C203 122.4(6) . . ? C204 C203 C202 117.7(7) . . ? C204 C203 C208 121.5(7) . . ? C202 C203 C208 120.7(6) . . ? C203 C204 C205 122.4(7) . . ? C204 C205 C206 120.0(6) . . ? C204 C205 C209 120.7(7) . . ? C206 C205 C209 119.3(7) . . ? C205 C206 C201 118.0(7) . . ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 28.10 _diffrn_measured_fraction_theta_full 0.921 _refine_diff_density_max 1.012 _refine_diff_density_min -1.497 _refine_diff_density_rms 0.073 data_3 _database_code_CSD 184122 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C179 H170 Cd6 N26 O46' _chemical_formula_weight 4095.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 14.5829(11) _cell_length_b 15.6484(11) _cell_length_c 20.3931(15) _cell_angle_alpha 78.8690(10) _cell_angle_beta 75.7050(10) _cell_angle_gamma 83.1750(10) _cell_volume 4412.4(6) _cell_formula_units_Z 1 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Needles _exptl_crystal_colour White _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2082 _exptl_absorpt_coefficient_mu 0.799 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8253 _exptl_absorpt_correction_T_max 0.8896 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28676 _diffrn_reflns_av_R_equivalents 0.0160 _diffrn_reflns_av_sigmaI/netI 0.0374 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 27.99 _reflns_number_total 23631 _reflns_number_gt 21515 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.147(13) _refine_ls_number_reflns 23631 _refine_ls_number_parameters 2314 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.1215 _refine_ls_wR_factor_gt 0.1163 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.096 _refine_ls_shift/su_mean 0.006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.64946(3) -0.30328(3) 0.46178(2) 0.03650(10) Uani 1 1 d . . . Cd2 Cd 0.11763(3) -0.83130(3) 1.45096(2) 0.03584(10) Uani 1 1 d . . . Cd3 Cd -0.19200(3) -0.59345(2) 1.195486(19) 0.03095(9) Uani 1 1 d . . . Cd4 Cd 0.78075(3) -0.13548(3) 0.54149(2) 0.03610(10) Uani 1 1 d . . . Cd5 Cd 0.52463(3) 0.05745(3) 0.86612(2) 0.03818(10) Uani 1 1 d . . . Cd6 Cd 0.28775(3) -0.63030(2) 1.544721(19) 0.03097(9) Uani 1 1 d . . . N11A N -0.2764(4) -0.4585(3) 1.1886(2) 0.0340(10) Uani 1 1 d . . . C11A C -0.2606(5) -0.3941(4) 1.1336(3) 0.0389(13) Uani 1 1 d . . . H11A H -0.2094 -0.4033 1.0960 0.047 Uiso 1 1 calc R . . C12A C -0.3143(4) -0.3161(4) 1.1291(3) 0.0400(14) Uani 1 1 d . . . H12A H -0.3000 -0.2733 1.0888 0.048 Uiso 1 1 calc R . . C13A C -0.3896(4) -0.2993(3) 1.1831(3) 0.0322(12) Uani 1 1 d . . . C14A C -0.4060(4) -0.3660(3) 1.2403(3) 0.0318(11) Uani 1 1 d . . . H14A H -0.4567 -0.3581 1.2786 0.038 Uiso 1 1 calc R . . C15A C -0.3484(4) -0.4440(4) 1.2415(3) 0.0349(12) Uani 1 1 d . . . H15A H -0.3607 -0.4881 1.2810 0.042 Uiso 1 1 calc R . . C21A C -0.4520(4) -0.2183(3) 1.1817(3) 0.0327(12) Uani 1 1 d . . . C22A C -0.4891(4) -0.1825(4) 1.2405(3) 0.0362(12) Uani 1 1 d . . . H22A H -0.4711 -0.2089 1.2819 0.043 Uiso 1 1 calc R . . C23A C -0.5524(4) -0.1085(4) 1.2402(3) 0.0368(13) Uani 1 1 d . . . H23A H -0.5768 -0.0851 1.2813 0.044 Uiso 1 1 calc R . . C24A C -0.5804(4) -0.0682(3) 1.1798(3) 0.0337(12) Uani 1 1 d . . . C25A C -0.5386(4) -0.1016(4) 1.1193(3) 0.0389(13) Uani 1 1 d . . . H25A H -0.5537 -0.0733 1.0773 0.047 Uiso 1 1 calc R . . C26A C -0.4751(4) -0.1761(4) 1.1201(3) 0.0380(13) Uani 1 1 d . . . H26A H -0.4476 -0.1981 1.0788 0.046 Uiso 1 1 calc R . . C31A C -0.6545(4) 0.0054(3) 1.1807(3) 0.0334(12) Uani 1 1 d . . . C32A C -0.6645(4) 0.0631(3) 1.1201(3) 0.0375(13) Uani 1 1 d . . . H32A H -0.6190 0.0592 1.0783 0.045 Uiso 1 1 calc R . . C33A C -0.7404(4) 0.1256(4) 1.1215(3) 0.0371(13) Uani 1 1 d . . . H33A H -0.7451 0.1649 1.0805 0.044 Uiso 1 1 calc R . . C34A C -0.8102(4) 0.1322(3) 1.1812(3) 0.0301(11) Uani 1 1 d . . . C35A C -0.7978(4) 0.0764(4) 1.2418(3) 0.0365(12) Uani 1 1 d . . . H35A H -0.8423 0.0812 1.2839 0.044 Uiso 1 1 calc R . . C36A C -0.7218(5) 0.0146(4) 1.2407(3) 0.0406(14) Uani 1 1 d . . . H36A H -0.7154 -0.0227 1.2823 0.049 Uiso 1 1 calc R . . N41A N -1.0577(3) 0.3108(3) 1.1858(2) 0.0314(10) Uani 1 1 d . . . C41A C -0.9823(4) 0.3210(4) 1.1330(3) 0.0376(13) Uani 1 1 d . . . H41A H -0.9845 0.3688 1.0966 0.045 Uiso 1 1 calc R . . C42A C -0.9004(5) 0.2643(4) 1.1293(3) 0.0393(14) Uani 1 1 d . . . H42A H -0.8482 0.2735 1.0908 0.047 Uiso 1 1 calc R . . C43A C -0.8957(4) 0.1937(3) 1.1826(3) 0.0294(11) Uani 1 1 d . . . C44A C -0.9741(4) 0.1854(3) 1.2362(3) 0.0316(11) Uani 1 1 d . . . H44A H -0.9742 0.1382 1.2734 0.038 Uiso 1 1 calc R . . C45A C -1.0522(4) 0.2437(3) 1.2373(3) 0.0340(12) Uani 1 1 d . . . H45A H -1.1044 0.2364 1.2758 0.041 Uiso 1 1 calc R . . N11B N 0.4228(4) 0.1757(3) 0.8771(3) 0.0399(12) Uani 1 1 d . . . C11B C 0.4409(4) 0.2509(4) 0.8335(4) 0.0397(14) Uani 1 1 d . . . H11B H 0.5009 0.2554 0.8021 0.048 Uiso 1 1 calc R . . C12B C 0.3757(4) 0.3215(4) 0.8329(3) 0.0372(13) Uani 1 1 d . . . H12B H 0.3911 0.3737 0.8013 0.045 Uiso 1 1 calc R . . C13B C 0.2879(4) 0.3177(3) 0.8779(3) 0.0343(12) Uani 1 1 d . . . C14B C 0.2712(4) 0.2407(4) 0.9252(3) 0.0372(12) Uani 1 1 d . . . H14B H 0.2133 0.2357 0.9590 0.045 Uiso 1 1 calc R . . C15B C 0.3398(4) 0.1719(4) 0.9221(3) 0.0378(13) Uani 1 1 d . . . H15B H 0.3270 0.1193 0.9538 0.045 Uiso 1 1 calc R . . C21B C 0.2146(4) 0.3915(3) 0.8768(3) 0.0325(12) Uani 1 1 d . . . C22B C 0.1616(4) 0.4166(4) 0.9379(3) 0.0405(14) Uani 1 1 d . . . H22B H 0.1711 0.3852 0.9808 0.049 Uiso 1 1 calc R . . C23B C 0.0954(4) 0.4872(4) 0.9360(3) 0.0379(13) Uani 1 1 d . . . H23B H 0.0599 0.5042 0.9778 0.045 Uiso 1 1 calc R . . C24B C 0.0793(4) 0.5346(3) 0.8733(3) 0.0345(12) Uani 1 1 d . . . C25B C 0.1310(4) 0.5076(4) 0.8127(3) 0.0389(13) Uani 1 1 d . . . H25B H 0.1197 0.5373 0.7698 0.047 Uiso 1 1 calc R . . C26B C 0.1992(4) 0.4374(4) 0.8145(3) 0.0372(13) Uani 1 1 d . . . H26B H 0.2354 0.4207 0.7727 0.045 Uiso 1 1 calc R . . C31B C 0.0048(4) 0.6077(3) 0.8722(3) 0.0333(12) Uani 1 1 d . . . C32B C -0.0347(4) 0.6475(4) 0.9315(3) 0.0379(13) Uani 1 1 d . . . H32B H -0.0121 0.6275 0.9721 0.045 Uiso 1 1 calc R . . C33B C -0.1046(4) 0.7140(4) 0.9305(3) 0.0370(12) Uani 1 1 d . . . H33B H -0.1324 0.7374 0.9712 0.044 Uiso 1 1 calc R . . C34B C -0.1362(4) 0.7487(3) 0.8696(3) 0.0335(12) Uani 1 1 d . . . C35B C -0.0955(4) 0.7111(4) 0.8121(3) 0.0379(13) Uani 1 1 d . . . H35B H -0.1157 0.7336 0.7708 0.046 Uiso 1 1 calc R . . C36B C -0.0271(4) 0.6425(4) 0.8121(3) 0.0374(13) Uani 1 1 d . . . H36B H -0.0013 0.6186 0.7714 0.045 Uiso 1 1 calc R . . N41B N -0.3557(4) 0.9528(3) 0.8666(3) 0.0360(11) Uani 1 1 d . . . C41B C -0.3585(4) 0.8916(4) 0.9228(3) 0.0376(13) Uani 1 1 d . . . H41B H -0.4105 0.8939 0.9612 0.045 Uiso 1 1 calc R . . C42B C -0.2876(4) 0.8252(4) 0.9259(3) 0.0362(12) Uani 1 1 d . . . H42B H -0.2903 0.7827 0.9663 0.043 Uiso 1 1 calc R . . C43B C -0.2109(4) 0.8214(3) 0.8685(3) 0.0314(11) Uani 1 1 d . . . C44B C -0.2088(4) 0.8851(4) 0.8120(3) 0.0377(13) Uani 1 1 d . . . H44B H -0.1580 0.8849 0.7725 0.045 Uiso 1 1 calc R . . C45B C -0.2823(4) 0.9501(4) 0.8134(3) 0.0386(13) Uani 1 1 d . . . H45B H -0.2799 0.9949 0.7744 0.046 Uiso 1 1 calc R . . N11C N -0.2006(3) -0.6054(3) 1.0835(2) 0.0302(9) Uani 1 1 d . . . C11C C -0.2565(6) -0.6569(4) 1.0697(3) 0.0485(17) Uani 1 1 d . . . H11C H -0.2953 -0.6921 1.1070 0.058 Uiso 1 1 calc R . . C12C C -0.2612(6) -0.6621(5) 1.0033(3) 0.0501(17) Uani 1 1 d . . . H12C H -0.3046 -0.6980 0.9960 0.060 Uiso 1 1 calc R . . C13C C -0.2015(4) -0.6140(3) 0.9475(3) 0.0298(11) Uani 1 1 d . . . C14C C -0.1457(5) -0.5600(5) 0.9625(3) 0.0475(17) Uani 1 1 d . . . H14C H -0.1062 -0.5235 0.9266 0.057 Uiso 1 1 calc R . . C15C C -0.1468(5) -0.5585(4) 1.0313(3) 0.0440(15) Uani 1 1 d . . . H15C H -0.1063 -0.5212 1.0404 0.053 Uiso 1 1 calc R . . C21C C -0.2006(4) -0.6180(3) 0.8749(3) 0.0319(11) Uani 1 1 d . . . C22C C -0.2332(4) -0.6875(4) 0.8572(3) 0.0332(12) Uani 1 1 d . . . H22C H -0.2585 -0.7334 0.8924 0.040 Uiso 1 1 calc R . . C23C C -0.2304(4) -0.6925(4) 0.7896(3) 0.0350(12) Uani 1 1 d . . . H23C H -0.2544 -0.7411 0.7794 0.042 Uiso 1 1 calc R . . C24C C -0.1925(4) -0.6263(4) 0.7361(3) 0.0298(11) Uani 1 1 d . . . C25C C -0.1603(5) -0.5557(4) 0.7546(3) 0.0414(14) Uani 1 1 d . . . H25C H -0.1351 -0.5094 0.7197 0.050 Uiso 1 1 calc R . . C26C C -0.1644(5) -0.5516(4) 0.8228(3) 0.0414(14) Uani 1 1 d . . . H26C H -0.1420 -0.5027 0.8337 0.050 Uiso 1 1 calc R . . C31C C -0.1897(4) -0.6300(4) 0.6631(3) 0.0307(11) Uani 1 1 d . . . C32C C -0.2489(5) -0.6787(4) 0.6445(3) 0.0365(13) Uani 1 1 d . . . H32C H -0.2900 -0.7152 0.6792 0.044 Uiso 1 1 calc R . . C33C C -0.2498(4) -0.6755(4) 0.5761(3) 0.0362(12) Uani 1 1 d . . . H33C H -0.2914 -0.7098 0.5648 0.043 Uiso 1 1 calc R . . C34C C -0.1908(4) -0.6229(4) 0.5240(3) 0.0309(11) Uani 1 1 d . . . C35C C -0.1282(4) -0.5757(4) 0.5422(3) 0.0333(12) Uani 1 1 d . . . H35C H -0.0855 -0.5408 0.5073 0.040 Uiso 1 1 calc R . . C36C C -0.1277(4) -0.5792(4) 0.6107(3) 0.0339(12) Uani 1 1 d . . . H36C H -0.0846 -0.5466 0.6221 0.041 Uiso 1 1 calc R . . N41C N -0.1974(3) -0.6029(3) 0.3123(2) 0.0289(9) Uani 1 1 d . . . C41C C -0.2740(4) -0.6243(3) 0.3631(3) 0.0318(11) Uani 1 1 d . . . H41C H -0.3300 -0.6352 0.3513 0.038 Uiso 1 1 calc R . . C42C C -0.2741(4) -0.6310(4) 0.4320(3) 0.0327(11) Uani 1 1 d . . . H42C H -0.3300 -0.6451 0.4662 0.039 Uiso 1 1 calc R . . C43C C -0.1937(4) -0.6173(3) 0.4510(3) 0.0308(11) Uani 1 1 d . . . C44C C -0.1136(4) -0.5959(4) 0.3977(3) 0.0351(12) Uani 1 1 d . . . H44C H -0.0557 -0.5871 0.4081 0.042 Uiso 1 1 calc R . . C45C C -0.1199(4) -0.5880(4) 0.3305(3) 0.0360(12) Uani 1 1 d . . . H45C H -0.0661 -0.5709 0.2952 0.043 Uiso 1 1 calc R . . N11D N 0.8441(4) -0.0874(3) 0.4299(2) 0.0362(11) Uani 1 1 d . . . C11D C 0.8063(4) -0.0114(4) 0.3987(3) 0.0367(13) Uani 1 1 d . . . H11D H 0.7574 0.0215 0.4256 0.044 Uiso 1 1 calc R . . C12D C 0.8361(4) 0.0193(4) 0.3301(3) 0.0354(13) Uani 1 1 d . . . H12D H 0.8080 0.0729 0.3104 0.042 Uiso 1 1 calc R . . C13D C 0.9072(4) -0.0272(3) 0.2889(3) 0.0320(12) Uani 1 1 d . . . C14D C 0.9447(4) -0.1061(4) 0.3210(3) 0.0345(12) Uani 1 1 d . . . H14D H 0.9923 -0.1411 0.2950 0.041 Uiso 1 1 calc R . . C15D C 0.9118(5) -0.1326(4) 0.3907(3) 0.0390(14) Uani 1 1 d . . . H15D H 0.9387 -0.1859 0.4118 0.047 Uiso 1 1 calc R . . C21D C 0.9384(4) 0.0049(3) 0.2141(3) 0.0297(11) Uani 1 1 d . . . C22D C 1.0309(4) -0.0175(3) 0.1776(3) 0.0309(11) Uani 1 1 d . . . H22D H 1.0723 -0.0562 0.2009 0.037 Uiso 1 1 calc R . . C23D C 1.0624(4) 0.0155(4) 0.1091(3) 0.0339(12) Uani 1 1 d . . . H23D H 1.1252 -0.0006 0.0859 0.041 Uiso 1 1 calc R . . C24D C 1.0029(4) 0.0724(3) 0.0731(3) 0.0326(12) Uani 1 1 d . . . C25D C 0.9113(4) 0.0932(4) 0.1095(3) 0.0358(12) Uani 1 1 d . . . H25D H 0.8697 0.1318 0.0862 0.043 Uiso 1 1 calc R . . C26D C 0.8789(4) 0.0599(4) 0.1781(3) 0.0335(12) Uani 1 1 d . . . H26D H 0.8155 0.0746 0.2009 0.040 Uiso 1 1 calc R . . C31D C 1.0370(4) 0.1096(4) -0.0004(3) 0.0359(13) Uani 1 1 d . . . C32D C 1.1010(4) 0.0619(4) -0.0446(3) 0.0351(13) Uani 1 1 d . . . H32D H 1.1231 0.0043 -0.0277 0.042 Uiso 1 1 calc R . . C33D C 1.1337(5) 0.0973(4) -0.1138(3) 0.0415(14) Uani 1 1 d . . . H33D H 1.1785 0.0640 -0.1431 0.050 Uiso 1 1 calc R . . C34D C 1.1007(4) 0.1820(4) -0.1405(3) 0.0349(12) Uani 1 1 d . . . C35D C 1.0371(4) 0.2297(4) -0.0957(3) 0.0362(13) Uani 1 1 d . . . H35D H 1.0147 0.2873 -0.1125 0.043 Uiso 1 1 calc R . . C36D C 1.0055(5) 0.1943(4) -0.0266(3) 0.0374(13) Uani 1 1 d . . . H36D H 0.9621 0.2282 0.0031 0.045 Uiso 1 1 calc R . . N41D N 1.2188(4) 0.3014(3) -0.3473(3) 0.0371(12) Uani 1 1 d . . . C41D C 1.2691(5) 0.2382(4) -0.3129(3) 0.0389(14) Uani 1 1 d . . . H41D H 1.3317 0.2206 -0.3353 0.047 Uiso 1 1 calc R . . C42D C 1.2333(5) 0.1983(4) -0.2466(3) 0.0387(14) Uani 1 1 d . . . H42D H 1.2716 0.1551 -0.2239 0.046 Uiso 1 1 calc R . . C43D C 1.1403(4) 0.2213(4) -0.2125(3) 0.0350(12) Uani 1 1 d . . . C44D C 1.0885(5) 0.2851(4) -0.2483(3) 0.0382(13) Uani 1 1 d . . . H44D H 1.0253 0.3033 -0.2274 0.046 Uiso 1 1 calc R . . C45D C 1.1298(4) 0.3224(4) -0.3149(3) 0.0371(13) Uani 1 1 d . . . H45D H 1.0927 0.3654 -0.3389 0.044 Uiso 1 1 calc R . . N11E N 0.0740(4) -0.8730(3) 1.5671(3) 0.0367(11) Uani 1 1 d . . . C11E C 0.1235(5) -0.9385(4) 1.6006(3) 0.0402(14) Uani 1 1 d . . . H11E H 0.1796 -0.9647 1.5749 0.048 Uiso 1 1 calc R . . C12E C 0.0964(4) -0.9689(4) 1.6701(3) 0.0405(14) Uani 1 1 d . . . H12E H 0.1339 -1.0150 1.6910 0.049 Uiso 1 1 calc R . . C13E C 0.0145(4) -0.9328(4) 1.7102(3) 0.0295(11) Uani 1 1 d . . . C14E C -0.0351(5) -0.8642(4) 1.6757(3) 0.0436(15) Uani 1 1 d . . . H14E H -0.0904 -0.8358 1.7003 0.052 Uiso 1 1 calc R . . C15E C -0.0038(5) -0.8375(4) 1.6058(3) 0.0447(16) Uani 1 1 d . . . H15E H -0.0398 -0.7912 1.5838 0.054 Uiso 1 1 calc R . . C21E C -0.0193(4) -0.9658(3) 1.7849(3) 0.0280(11) Uani 1 1 d . . . C22E C -0.0865(4) -0.9202(4) 1.8282(3) 0.0345(12) Uani 1 1 d . . . H22E H -0.1118 -0.8643 1.8102 0.041 Uiso 1 1 calc R . . C23E C -0.1185(4) -0.9536(4) 1.8975(3) 0.0336(12) Uani 1 1 d . . . H23E H -0.1655 -0.9207 1.9257 0.040 Uiso 1 1 calc R . . C24E C -0.0826(4) -1.0344(3) 1.9255(3) 0.0291(11) Uani 1 1 d . . . C25E C -0.0140(4) -1.0814(4) 1.8830(3) 0.0347(13) Uani 1 1 d . . . H25E H 0.0113 -1.1370 1.9016 0.042 Uiso 1 1 calc R . . C26E C 0.0184(4) -1.0483(3) 1.8133(3) 0.0326(12) Uani 1 1 d . . . H26E H 0.0657 -1.0810 1.7851 0.039 Uiso 1 1 calc R . . C31E C -0.1172(4) -1.0726(3) 2.0006(3) 0.0300(11) Uani 1 1 d . . . C32E C -0.0565(4) -1.1283(4) 2.0355(3) 0.0362(13) Uani 1 1 d . . . H32E H 0.0064 -1.1432 2.0119 0.043 Uiso 1 1 calc R . . C33E C -0.0873(4) -1.1622(4) 2.1051(3) 0.0356(13) Uani 1 1 d . . . H33E H -0.0454 -1.1997 2.1287 0.043 Uiso 1 1 calc R . . C34E C -0.1795(4) -1.1412(4) 2.1397(3) 0.0327(12) Uani 1 1 d . . . C35E C -0.2407(4) -1.0855(4) 2.1051(3) 0.0343(12) Uani 1 1 d . . . H35E H -0.3034 -1.0702 2.1289 0.041 Uiso 1 1 calc R . . C36E C -0.2094(4) -1.0523(4) 2.0351(3) 0.0342(12) Uani 1 1 d . . . H36E H -0.2516 -1.0157 2.0112 0.041 Uiso 1 1 calc R . . N41E N -0.2773(4) -1.2409(3) 2.3552(3) 0.0358(11) Uani 1 1 d . . . C41E C -0.3027(4) -1.1590(4) 2.3277(3) 0.0349(12) Uani 1 1 d . . . H41E H -0.3428 -1.1227 2.3571 0.042 Uiso 1 1 calc R . . C42E C -0.2735(4) -1.1249(4) 2.2592(3) 0.0345(12) Uani 1 1 d . . . H42E H -0.2953 -1.0673 2.2420 0.041 Uiso 1 1 calc R . . C43E C -0.2122(4) -1.1749(4) 2.2149(3) 0.0315(12) Uani 1 1 d . . . C44E C -0.1823(4) -1.2597(4) 2.2441(3) 0.0361(13) Uani 1 1 d . . . H44E H -0.1383 -1.2959 2.2168 0.043 Uiso 1 1 calc R . . C45E C -0.2182(5) -1.2892(4) 2.3129(3) 0.0375(13) Uani 1 1 d . . . H45E H -0.1997 -1.3473 2.3314 0.045 Uiso 1 1 calc R . . N11F N 0.3298(3) -0.5737(3) 1.4312(2) 0.0315(10) Uani 1 1 d . . . C11F C 0.2975(5) -0.4943(5) 1.4053(4) 0.0515(19) Uani 1 1 d . . . H11F H 0.2551 -0.4601 1.4353 0.062 Uiso 1 1 calc R . . C12F C 0.3238(6) -0.4598(5) 1.3358(4) 0.061(2) Uani 1 1 d . . . H12F H 0.2996 -0.4026 1.3195 0.073 Uiso 1 1 calc R . . C13F C 0.3850(4) -0.5075(4) 1.2895(3) 0.0312(11) Uani 1 1 d . . . C14F C 0.4185(5) -0.5916(4) 1.3187(3) 0.0369(13) Uani 1 1 d . . . H14F H 0.4609 -0.6281 1.2907 0.044 Uiso 1 1 calc R . . C15F C 0.3883(5) -0.6200(4) 1.3893(3) 0.0380(13) Uani 1 1 d . . . H15F H 0.4116 -0.6764 1.4081 0.046 Uiso 1 1 calc R . . C21F C 0.4176(4) -0.4739(4) 1.2151(3) 0.0298(11) Uani 1 1 d . . . C22F C 0.3814(4) -0.3920(4) 1.1867(3) 0.0346(12) Uani 1 1 d . . . H22F H 0.3337 -0.3593 1.2146 0.042 Uiso 1 1 calc R . . C23F C 0.4148(4) -0.3585(4) 1.1179(3) 0.0358(13) Uani 1 1 d . . . H23F H 0.3893 -0.3030 1.0994 0.043 Uiso 1 1 calc R . . C24F C 0.4850(4) -0.4043(4) 1.0750(3) 0.0309(11) Uani 1 1 d . . . C25F C 0.5194(4) -0.4859(4) 1.1037(3) 0.0358(13) Uani 1 1 d . . . H25F H 0.5664 -0.5191 1.0757 0.043 Uiso 1 1 calc R . . C26F C 0.4862(4) -0.5200(4) 1.1730(3) 0.0344(12) Uani 1 1 d . . . H26F H 0.5113 -0.5758 1.1914 0.041 Uiso 1 1 calc R . . C31F C 0.5202(4) -0.3671(3) 1.0015(3) 0.0301(11) Uani 1 1 d . . . C32F C 0.6132(4) -0.3913(4) 0.9663(3) 0.0324(12) Uani 1 1 d . . . H32F H 0.6533 -0.4307 0.9904 0.039 Uiso 1 1 calc R . . C33F C 0.6460(4) -0.3590(4) 0.8985(3) 0.0342(12) Uani 1 1 d . . . H33F H 0.7090 -0.3757 0.8761 0.041 Uiso 1 1 calc R . . C34F C 0.5877(4) -0.3009(3) 0.8610(3) 0.0303(11) Uani 1 1 d . . . C35F C 0.4975(4) -0.2767(4) 0.8949(3) 0.0347(12) Uani 1 1 d . . . H35F H 0.4574 -0.2372 0.8709 0.042 Uiso 1 1 calc R . . C36F C 0.4638(4) -0.3098(4) 0.9649(3) 0.0347(12) Uani 1 1 d . . . H36F H 0.4011 -0.2924 0.9874 0.042 Uiso 1 1 calc R . . N41F N 0.7041(4) -0.1926(3) 0.6494(3) 0.0376(11) Uani 1 1 d . . . C41F C 0.6318(5) -0.1495(4) 0.6893(3) 0.0372(13) Uani 1 1 d . . . H41F H 0.6081 -0.0939 0.6695 0.045 Uiso 1 1 calc R . . C42F C 0.5907(5) -0.1819(4) 0.7570(3) 0.0361(13) Uani 1 1 d . . . H42F H 0.5399 -0.1493 0.7826 0.043 Uiso 1 1 calc R . . C43F C 0.6259(4) -0.2642(3) 0.7873(3) 0.0314(11) Uani 1 1 d . . . C44F C 0.6987(4) -0.3088(4) 0.7451(3) 0.0333(12) Uani 1 1 d . . . H44F H 0.7233 -0.3650 0.7630 0.040 Uiso 1 1 calc R . . C45F C 0.7351(4) -0.2719(4) 0.6778(3) 0.0329(12) Uani 1 1 d . . . H45F H 0.7842 -0.3041 0.6505 0.039 Uiso 1 1 calc R . . N11G N 0.5934(4) -0.3518(3) 0.5746(3) 0.0350(11) Uani 1 1 d . . . C11G C 0.5227(4) -0.3101(4) 0.6147(3) 0.0360(13) Uani 1 1 d . . . H11G H 0.4956 -0.2562 0.5946 0.043 Uiso 1 1 calc R . . C12G C 0.4869(4) -0.3403(4) 0.6833(3) 0.0361(13) Uani 1 1 d . . . H12G H 0.4361 -0.3081 0.7092 0.043 Uiso 1 1 calc R . . C13G C 0.5266(4) -0.4201(4) 0.7148(3) 0.0302(11) Uani 1 1 d . . . C14G C 0.6009(4) -0.4628(4) 0.6728(3) 0.0338(12) Uani 1 1 d . . . H14G H 0.6305 -0.5162 0.6914 0.041 Uiso 1 1 calc R . . C15G C 0.6320(5) -0.4276(4) 0.6040(3) 0.0368(13) Uani 1 1 d . . . H15G H 0.6825 -0.4582 0.5765 0.044 Uiso 1 1 calc R . . C21G C 0.4905(4) -0.4565(3) 0.7880(3) 0.0303(11) Uani 1 1 d . . . C22G C 0.5486(4) -0.5127(4) 0.8247(3) 0.0391(13) Uani 1 1 d . . . H22G H 0.6122 -0.5274 0.8024 0.047 Uiso 1 1 calc R . . C23G C 0.5154(5) -0.5479(4) 0.8934(3) 0.0391(13) Uani 1 1 d . . . H23G H 0.5560 -0.5868 0.9174 0.047 Uiso 1 1 calc R . . C24G C 0.4220(4) -0.5260(4) 0.9271(3) 0.0358(13) Uani 1 1 d . . . C25G C 0.3650(4) -0.4697(4) 0.8908(3) 0.0352(13) Uani 1 1 d . . . H25G H 0.3019 -0.4540 0.9136 0.042 Uiso 1 1 calc R . . C26G C 0.3970(4) -0.4351(4) 0.8219(3) 0.0350(12) Uani 1 1 d . . . H26G H 0.3558 -0.3972 0.7979 0.042 Uiso 1 1 calc R . . C31G C 0.3846(5) -0.5646(4) 0.9998(3) 0.0363(13) Uani 1 1 d . . . C32G C 0.3170(5) -0.5188(4) 1.0445(3) 0.0368(13) Uani 1 1 d . . . H32G H 0.2945 -0.4614 1.0273 0.044 Uiso 1 1 calc R . . C33G C 0.2815(4) -0.5539(4) 1.1129(3) 0.0362(13) Uani 1 1 d . . . H33G H 0.2339 -0.5215 1.1411 0.043 Uiso 1 1 calc R . . C34G C 0.3161(5) -0.6374(4) 1.1402(3) 0.0374(13) Uani 1 1 d . . . C35G C 0.3835(5) -0.6833(4) 1.0969(3) 0.0394(14) Uani 1 1 d . . . H35G H 0.4065 -0.7404 1.1143 0.047 Uiso 1 1 calc R . . C36G C 0.4183(5) -0.6479(4) 1.0289(3) 0.0435(15) Uani 1 1 d . . . H36G H 0.4662 -0.6805 1.0010 0.052 Uiso 1 1 calc R . . N41G N 0.1994(4) -0.7566(3) 1.3486(2) 0.0335(10) Uani 1 1 d . . . C41G C 0.2868(5) -0.7804(4) 1.3153(3) 0.0384(13) Uani 1 1 d . . . H41G H 0.3224 -0.8260 1.3383 0.046 Uiso 1 1 calc R . . C42G C 0.3290(4) -0.7420(4) 1.2484(3) 0.0390(13) Uani 1 1 d . . . H42G H 0.3916 -0.7612 1.2271 0.047 Uiso 1 1 calc R . . C43G C 0.2773(4) -0.6745(3) 1.2128(3) 0.0325(12) Uani 1 1 d . . . C44G C 0.1878(5) -0.6477(4) 1.2491(3) 0.0396(14) Uani 1 1 d . . . H44G H 0.1511 -0.6007 1.2284 0.048 Uiso 1 1 calc R . . C45G C 0.1524(5) -0.6896(4) 1.3153(3) 0.0389(14) Uani 1 1 d . . . H45G H 0.0911 -0.6699 1.3388 0.047 Uiso 1 1 calc R . . N1A N 0.5857(4) -0.0899(4) 0.5150(3) 0.0460(13) Uani 1 1 d . . . O3A O 0.6418(3) -0.1538(3) 0.5000(3) 0.0464(11) Uani 1 1 d . . . O2A O 0.6154(5) -0.0360(3) 0.5416(3) 0.0617(14) Uani 1 1 d . . . O1A O 0.5061(4) -0.0810(4) 0.5046(4) 0.0730(17) Uani 1 1 d . . . N1B N 0.5644(4) -0.4607(4) 0.4333(3) 0.0413(12) Uani 1 1 d . . . O3B O 0.6151(4) -0.4005(3) 0.4000(3) 0.0586(14) Uani 1 1 d . . . O2B O 0.5470(5) -0.4741(4) 0.4965(3) 0.0756(19) Uani 1 1 d . . . O1B O 0.5332(4) -0.5069(4) 0.4028(3) 0.0574(13) Uani 1 1 d . . . N1C N 0.8362(4) -0.3435(3) 0.4922(3) 0.0400(12) Uani 1 1 d . . . O3C O 0.7838(3) -0.2766(3) 0.5080(2) 0.0437(10) Uani 1 1 d . . . O2C O 0.8037(4) -0.3928(3) 0.4627(2) 0.0460(11) Uani 1 1 d . . . O1C O 0.9148(4) -0.3575(4) 0.5039(4) 0.0723(17) Uani 1 1 d . . . N1D N 0.2235(6) -0.9906(4) 1.4263(3) 0.0592(18) Uani 1 1 d . . . O3D O 0.2557(4) -0.9354(3) 1.4494(2) 0.0532(12) Uani 1 1 d . . . O2D O 0.2705(7) -1.0591(4) 1.4140(4) 0.092(2) Uani 1 1 d . . . O1D O 0.1442(5) -0.9735(3) 1.4150(3) 0.0700(17) Uani 1 1 d . . . N1E N -0.0766(4) -0.8400(3) 1.4317(3) 0.0441(12) Uani 1 1 d . . . O3E O -0.0660(5) -0.8894(5) 1.4860(3) 0.0734(18) Uani 1 1 d . . . O2E O -0.1517(4) -0.8292(3) 1.4132(3) 0.0604(14) Uani 1 1 d . . . O1E O -0.0062(4) -0.8001(3) 1.3952(3) 0.0526(12) Uani 1 1 d . . . N1F N 0.1227(4) -0.6658(3) 1.4998(2) 0.0347(11) Uani 1 1 d . . . O3F O 0.0575(3) -0.6833(3) 1.4755(2) 0.0397(9) Uani 1 1 d . . . O2F O 0.1198(3) -0.5967(3) 1.5226(2) 0.0445(10) Uani 1 1 d . . . O1F O 0.1936(3) -0.7213(3) 1.5011(2) 0.0364(9) Uani 1 1 d . . . N1G N -0.0051(5) -0.4568(4) 1.1407(3) 0.0580(17) Uani 1 1 d . . . O1G O -0.0689(6) -0.4881(5) 1.1532(12) 0.255(12) Uani 1 1 d . . . O2G O 0.0240(15) -0.4353(10) 1.0839(5) 0.246(11) Uani 1 1 d . . . O3G O 0.0415(11) -0.457(2) 1.1766(9) 0.321(15) Uani 1 1 d . . . N1H N -0.3429(4) -0.7312(3) 1.2565(3) 0.0418(12) Uani 1 1 d . . . O3H O -0.4188(4) -0.7638(4) 1.2876(4) 0.0709(18) Uani 1 1 d . . . O2H O -0.2671(4) -0.7748(3) 1.2474(3) 0.0599(14) Uani 1 1 d . . . O1H O -0.3437(3) -0.6495(3) 1.2325(2) 0.0404(9) Uani 1 1 d . . . N1I N 0.5627(8) 0.1290(6) 0.7115(5) 0.093(3) Uani 1 1 d . . . O3I O 0.6117(5) 0.1288(6) 0.7521(4) 0.097(3) Uani 1 1 d . . . O2I O 0.4957(14) 0.0934(15) 0.7367(9) 0.275(13) Uani 1 1 d . . . O1I O 0.5877(14) 0.1589(12) 0.6566(6) 0.239(9) Uani 1 1 d . . . N1J N 0.6143(5) 0.1276(3) 0.9532(3) 0.0501(14) Uani 1 1 d . . . O3J O 0.6357(4) 0.1480(3) 0.8898(2) 0.0478(11) Uani 1 1 d . . . O2J O 0.5520(4) 0.0758(3) 0.9813(3) 0.0521(12) Uani 1 1 d . . . O1J O 0.6562(7) 0.1598(5) 0.9881(4) 0.098(3) Uani 1 1 d . . . N1K N 0.3785(5) -0.0631(4) 0.9175(6) 0.079(3) Uani 1 1 d . . . O3K O 0.4145(4) -0.0316(3) 0.9570(3) 0.0621(15) Uani 1 1 d . . . O2K O 0.4136(6) -0.0398(5) 0.8539(4) 0.090(2) Uani 1 1 d . . . O1K O 0.3155(6) -0.1096(5) 0.9373(6) 0.120(4) Uani 1 1 d . . . N1L N 2.0257(5) 1.6165(4) -1.3714(3) 0.0554(16) Uani 1 1 d . . . O3L O 1.9442(5) 1.6443(5) -1.3472(4) 0.084(2) Uani 1 1 d . . . O2L O 2.0563(4) 1.5417(3) -1.3509(3) 0.0618(15) Uani 1 1 d . . . O1L O 2.0770(6) 1.6648(5) -1.4184(4) 0.099(3) Uani 1 1 d . . . O1M O 0.5032(4) -0.2273(4) 0.4467(3) 0.0612(14) Uani 1 1 d . . . C1M C 0.4211(7) -0.2556(7) 0.4394(7) 0.091(4) Uani 1 1 d . . . H1M1 H 0.3750 -0.2055 0.4333 0.137 Uiso 1 1 calc R . . H1M2 H 0.3946 -0.2969 0.4805 0.137 Uiso 1 1 calc R . . H1M3 H 0.4352 -0.2846 0.3991 0.137 Uiso 1 1 calc R . . O2M O 0.8077(4) -0.0012(3) 0.5638(3) 0.0586(14) Uani 1 1 d . . . C2M C 0.7808(15) 0.0364(11) 0.6173(7) 0.198(12) Uani 1 1 d . . . H2M1 H 0.8127 0.0905 0.6089 0.296 Uiso 1 1 calc R . . H2M2 H 0.7974 -0.0028 0.6570 0.296 Uiso 1 1 calc R . . H2M3 H 0.7120 0.0500 0.6265 0.296 Uiso 1 1 calc R . . C3M C 1.0077(8) -0.1315(7) 0.5499(11) 0.158(9) Uani 1 1 d . . . H3M1 H 1.0609 -0.1675 0.5649 0.237 Uiso 1 1 calc R . . H3M2 H 0.9914 -0.0812 0.5738 0.237 Uiso 1 1 calc R . . H3M3 H 1.0259 -0.1109 0.5002 0.237 Uiso 1 1 calc R . . O3M O 0.9284(4) -0.1817(3) 0.5652(3) 0.0606(15) Uani 1 1 d . . . C4M C 0.2895(9) -0.4327(7) 1.5916(10) 0.140(7) Uani 1 1 d . . . H4M1 H 0.2460 -0.3847 1.6080 0.210 Uiso 1 1 calc R . . H4M2 H 0.3338 -0.4102 1.5488 0.210 Uiso 1 1 calc R . . H4M3 H 0.3251 -0.4594 1.6263 0.210 Uiso 1 1 calc R . . O4M O 0.2382(4) -0.4948(3) 1.5798(3) 0.0568(13) Uani 1 1 d . . . O5M O 0.4326(4) -0.6017(3) 1.5640(3) 0.0509(12) Uani 1 1 d . . . C5M C 0.4655(8) -0.6183(7) 1.6257(5) 0.085(3) Uani 1 1 d . . . H5M1 H 0.5303 -0.6001 1.6159 0.128 Uiso 1 1 calc R . . H5M2 H 0.4653 -0.6808 1.6444 0.128 Uiso 1 1 calc R . . H5M3 H 0.4238 -0.5853 1.6592 0.128 Uiso 1 1 calc R . . O6M O 0.3876(3) -0.7585(3) 1.5333(2) 0.0427(10) Uani 1 1 d . . . C6M C 0.3651(6) -0.8413(5) 1.5253(6) 0.074(3) Uani 1 1 d . . . H6M1 H 0.3209 -0.8670 1.5670 0.110 Uiso 1 1 calc R . . H6M2 H 0.4233 -0.8799 1.5172 0.110 Uiso 1 1 calc R . . H6M3 H 0.3356 -0.8339 1.4861 0.110 Uiso 1 1 calc R . . O7M O 0.5705(4) 0.2157(4) 0.5238(3) 0.0682(16) Uani 1 1 d . . . C7M C 0.6110(7) 0.1736(6) 0.4646(7) 0.092(4) Uani 1 1 d . . . H7M1 H 0.6119 0.2164 0.4225 0.137 Uiso 1 1 calc R . . H7M2 H 0.5726 0.1260 0.4654 0.137 Uiso 1 1 calc R . . H7M3 H 0.6760 0.1501 0.4660 0.137 Uiso 1 1 calc R . . O8M O -0.4226(12) -0.8163(8) 1.1259(7) 0.171(5) Uani 1 1 d . . . C8M C -0.4054(11) -0.8912(6) 1.1605(6) 0.100(4) Uani 1 1 d . . . H8M1 H -0.3380 -0.9101 1.1459 0.149 Uiso 1 1 calc R . . H8M2 H -0.4442 -0.9335 1.1526 0.149 Uiso 1 1 calc R . . H8M3 H -0.4205 -0.8875 1.2095 0.149 Uiso 1 1 calc R . . O9M O 0.6019(5) 0.0466(4) 0.3375(4) 0.087(2) Uani 1 1 d . . . C9M C 0.5004(7) 0.0408(6) 0.3539(6) 0.078(3) Uani 1 1 d . . . H9M1 H 0.4734 0.0527 0.4006 0.117 Uiso 1 1 calc R . . H9M2 H 0.4866 -0.0179 0.3511 0.117 Uiso 1 1 calc R . . H9M3 H 0.4724 0.0839 0.3212 0.117 Uiso 1 1 calc R . . O1W O 0.1649(17) -0.2966(17) 1.0260(14) 0.338(18) Uani 1 1 d . . . C101 C 0.0916(8) -0.3461(6) 1.3279(9) 0.112(6) Uani 1 1 d . . . C102 C 0.1229(7) -0.3116(7) 1.2597(10) 0.139(8) Uani 1 1 d . . . H102 H 0.1090 -0.3363 1.2246 0.167 Uiso 1 1 calc R . . C103 C 0.1730(10) -0.2428(8) 1.2449(14) 0.193(16) Uani 1 1 d . . . C104 C 0.1950(8) -0.2118(8) 1.2987(14) 0.183(16) Uani 1 1 d . . . H104 H 0.2344 -0.1643 1.2870 0.220 Uiso 1 1 calc R . . C105 C 0.1610(11) -0.2480(11) 1.3743(15) 0.187(12) Uani 1 1 d . . . H105 H 0.1721 -0.2266 1.4120 0.225 Uiso 1 1 calc R . . C106 C 0.1154(11) -0.3120(10) 1.3769(13) 0.156(9) Uani 1 1 d . . . H106 H 0.0933 -0.3426 1.4221 0.188 Uiso 1 1 calc R . . C107 C 0.0388(11) -0.4226(9) 1.3448(9) 0.126(5) Uani 1 1 d . . . H10A H 0.0288 -0.4374 1.3027 0.189 Uiso 1 1 calc R . . H10B H -0.0227 -0.4110 1.3756 0.189 Uiso 1 1 calc R . . H10C H 0.0745 -0.4716 1.3676 0.189 Uiso 1 1 calc R . . C108 C 0.2075(13) -0.2030(12) 1.1731(18) 0.36(3) Uani 1 1 d . . . H10D H 0.1857 -0.2344 1.1432 0.534 Uiso 1 1 calc R . . H10E H 0.2770 -0.2062 1.1618 0.534 Uiso 1 1 calc R . . H10F H 0.1827 -0.1417 1.1661 0.534 Uiso 1 1 calc R . . C201 C 0.2391(8) -1.2060(8) 1.7698(11) 0.130(7) Uani 1 1 d . . . C202 C 0.2965(7) -1.1400(6) 1.7570(8) 0.096(4) Uani 1 1 d . . . H202 H 0.3155 -1.1205 1.7927 0.115 Uiso 1 1 calc R . . C203 C 0.3282(7) -1.0998(6) 1.6833(9) 0.110(6) Uani 1 1 d . . . C204 C 0.2977(10) -1.1369(10) 1.6366(9) 0.118(6) Uani 1 1 d . . . H204 H 0.3221 -1.1106 1.5904 0.142 Uiso 1 1 calc R . . C205 C 0.2476(11) -1.1943(13) 1.6408(18) 0.24(2) Uani 1 1 d . . . H205 H 0.2331 -1.2116 1.6025 0.284 Uiso 1 1 calc R . . C206 C 0.2130(10) -1.2327(11) 1.7098(14) 0.179(13) Uani 1 1 d . . . H206 H 0.1711 -1.2778 1.7189 0.215 Uiso 1 1 calc R . . C207 C 0.2012(11) -1.2490(8) 1.8405(11) 0.185(12) Uani 1 1 d . . . H20A H 0.1597 -1.2936 1.8401 0.278 Uiso 1 1 calc R . . H20B H 0.1649 -1.2055 1.8674 0.278 Uiso 1 1 calc R . . H20C H 0.2538 -1.2765 1.8611 0.278 Uiso 1 1 calc R . . C208 C 0.3850(10) -1.0288(10) 1.6702(9) 0.119(5) Uani 1 1 d . . . H20D H 0.3976 -1.0198 1.7134 0.178 Uiso 1 1 calc R . . H20E H 0.3517 -0.9759 1.6500 0.178 Uiso 1 1 calc R . . H20F H 0.4452 -1.0412 1.6382 0.178 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0425(2) 0.0453(2) 0.01722(17) 0.00008(15) 0.00012(16) -0.00922(17) Cd2 0.0454(2) 0.0424(2) 0.01706(17) -0.00044(15) -0.00141(16) -0.01275(17) Cd3 0.0403(2) 0.03440(18) 0.02048(17) -0.01309(14) -0.01378(15) 0.01635(15) Cd4 0.0432(2) 0.0382(2) 0.02066(18) 0.00217(15) 0.00149(16) -0.00908(16) Cd5 0.0382(2) 0.03124(19) 0.0463(2) -0.01238(17) -0.01413(19) 0.01155(16) Cd6 0.0348(2) 0.03674(19) 0.01872(17) -0.00305(14) 0.00114(14) -0.01028(15) N11A 0.046(3) 0.033(2) 0.020(2) -0.0053(18) -0.006(2) 0.008(2) C11A 0.041(3) 0.040(3) 0.029(3) -0.003(2) -0.004(2) 0.008(2) C12A 0.041(3) 0.035(3) 0.034(3) 0.006(2) -0.004(3) 0.004(2) C13A 0.029(3) 0.028(2) 0.038(3) -0.007(2) -0.006(2) 0.003(2) C14A 0.028(3) 0.033(3) 0.028(3) -0.003(2) 0.000(2) 0.002(2) C15A 0.042(3) 0.030(2) 0.030(3) -0.003(2) -0.009(2) 0.007(2) C21A 0.029(3) 0.029(2) 0.039(3) -0.002(2) -0.009(2) -0.001(2) C22A 0.037(3) 0.033(3) 0.044(3) -0.009(2) -0.020(3) 0.006(2) C23A 0.036(3) 0.035(3) 0.045(3) -0.017(2) -0.019(3) 0.012(2) C24A 0.029(3) 0.024(2) 0.048(3) -0.006(2) -0.011(2) 0.0088(19) C25A 0.036(3) 0.032(3) 0.043(3) 0.004(2) -0.011(3) 0.008(2) C26A 0.034(3) 0.031(3) 0.041(3) -0.001(2) -0.004(3) 0.008(2) C31A 0.026(3) 0.029(2) 0.044(3) -0.009(2) -0.008(2) 0.008(2) C32A 0.033(3) 0.029(2) 0.047(3) -0.006(2) -0.006(3) 0.009(2) C33A 0.030(3) 0.031(3) 0.045(3) -0.001(2) -0.006(2) 0.005(2) C34A 0.032(3) 0.024(2) 0.038(3) -0.011(2) -0.013(2) 0.0020(19) C35A 0.039(3) 0.036(3) 0.033(3) -0.008(2) -0.009(2) 0.010(2) C36A 0.052(4) 0.030(3) 0.040(3) -0.008(2) -0.017(3) 0.012(2) N41A 0.037(2) 0.035(2) 0.022(2) -0.0095(18) -0.0074(19) 0.0071(19) C41A 0.040(3) 0.043(3) 0.023(3) -0.001(2) -0.005(2) 0.013(2) C42A 0.043(3) 0.041(3) 0.026(3) -0.006(2) -0.003(2) 0.015(2) C43A 0.031(3) 0.026(2) 0.034(3) -0.013(2) -0.011(2) 0.0058(19) C44A 0.036(3) 0.026(2) 0.031(3) -0.001(2) -0.009(2) 0.000(2) C45A 0.036(3) 0.031(3) 0.034(3) -0.007(2) -0.008(2) 0.003(2) N11B 0.040(3) 0.034(2) 0.046(3) -0.002(2) -0.017(2) 0.000(2) C11B 0.030(3) 0.031(3) 0.055(4) -0.008(3) -0.004(3) 0.000(2) C12B 0.036(3) 0.030(3) 0.044(3) -0.007(2) -0.006(3) 0.000(2) C13B 0.029(3) 0.032(3) 0.043(3) -0.009(2) -0.012(2) 0.006(2) C14B 0.035(3) 0.034(3) 0.045(3) -0.011(2) -0.013(3) 0.003(2) C15B 0.039(3) 0.031(3) 0.044(3) -0.006(2) -0.014(3) 0.003(2) C21B 0.025(2) 0.028(2) 0.045(3) -0.005(2) -0.010(2) 0.0016(19) C22B 0.036(3) 0.038(3) 0.042(3) 0.001(3) -0.006(3) 0.006(2) C23B 0.030(3) 0.041(3) 0.040(3) -0.006(2) -0.005(2) 0.004(2) C24B 0.023(2) 0.032(3) 0.051(4) -0.010(2) -0.012(2) 0.005(2) C25B 0.042(3) 0.036(3) 0.038(3) -0.011(2) -0.011(3) 0.009(2) C26B 0.036(3) 0.034(3) 0.042(3) -0.012(2) -0.011(3) 0.010(2) C31B 0.027(3) 0.029(2) 0.047(3) -0.010(2) -0.014(2) 0.004(2) C32B 0.042(3) 0.031(3) 0.040(3) -0.001(2) -0.015(3) 0.003(2) C33B 0.042(3) 0.030(3) 0.040(3) -0.009(2) -0.011(3) -0.002(2) C34B 0.027(3) 0.027(2) 0.049(3) -0.009(2) -0.014(2) 0.001(2) C35B 0.031(3) 0.039(3) 0.044(3) -0.007(3) -0.013(3) 0.003(2) C36B 0.028(3) 0.041(3) 0.043(3) -0.012(3) -0.008(2) 0.008(2) N41B 0.038(3) 0.031(2) 0.039(3) -0.005(2) -0.012(2) 0.0006(19) C41B 0.040(3) 0.038(3) 0.033(3) -0.012(2) -0.007(3) 0.008(2) C42B 0.041(3) 0.030(3) 0.038(3) -0.004(2) -0.015(3) 0.006(2) C43B 0.029(3) 0.029(2) 0.039(3) -0.010(2) -0.009(2) -0.002(2) C44B 0.033(3) 0.033(3) 0.046(3) 0.000(2) -0.009(3) -0.005(2) C45B 0.036(3) 0.034(3) 0.043(3) -0.001(2) -0.010(3) 0.002(2) N11C 0.040(3) 0.035(2) 0.016(2) -0.0089(17) -0.0049(18) -0.0002(19) C11C 0.080(5) 0.048(3) 0.019(3) -0.002(2) -0.005(3) -0.028(3) C12C 0.075(5) 0.053(4) 0.027(3) -0.007(3) -0.010(3) -0.029(3) C13C 0.041(3) 0.031(2) 0.018(2) -0.0087(19) -0.007(2) -0.002(2) C14C 0.064(4) 0.062(4) 0.016(3) -0.007(3) 0.003(3) -0.029(3) C15C 0.056(4) 0.059(4) 0.022(3) -0.015(3) -0.005(3) -0.021(3) C21C 0.045(3) 0.032(3) 0.017(2) -0.0011(19) -0.005(2) -0.007(2) C22C 0.043(3) 0.035(3) 0.021(2) 0.000(2) -0.004(2) -0.016(2) C23C 0.045(3) 0.040(3) 0.021(2) -0.008(2) -0.001(2) -0.012(2) C24C 0.039(3) 0.037(3) 0.016(2) -0.0067(19) -0.011(2) -0.003(2) C25C 0.057(4) 0.047(3) 0.020(3) -0.002(2) -0.006(3) -0.016(3) C26C 0.056(4) 0.052(3) 0.019(3) -0.008(2) -0.004(3) -0.026(3) C31C 0.037(3) 0.040(3) 0.017(2) -0.009(2) -0.009(2) 0.005(2) C32C 0.047(3) 0.040(3) 0.023(3) -0.004(2) -0.003(2) -0.016(2) C33C 0.044(3) 0.044(3) 0.025(3) -0.009(2) -0.009(2) -0.011(2) C34C 0.038(3) 0.037(3) 0.019(2) -0.006(2) -0.008(2) 0.000(2) C35C 0.039(3) 0.040(3) 0.019(2) -0.001(2) -0.005(2) -0.004(2) C36C 0.038(3) 0.043(3) 0.023(3) -0.010(2) -0.009(2) -0.004(2) N41C 0.036(2) 0.037(2) 0.0140(19) -0.0078(16) -0.0085(17) 0.0079(18) C41C 0.036(3) 0.036(3) 0.027(3) -0.009(2) -0.013(2) 0.004(2) C42C 0.040(3) 0.036(3) 0.024(3) -0.010(2) -0.008(2) -0.001(2) C43C 0.045(3) 0.030(2) 0.021(2) -0.0082(19) -0.013(2) 0.001(2) C44C 0.033(3) 0.049(3) 0.025(3) -0.009(2) -0.009(2) -0.002(2) C45C 0.040(3) 0.049(3) 0.020(2) -0.009(2) -0.006(2) -0.005(2) N11D 0.045(3) 0.036(2) 0.020(2) 0.0031(19) 0.003(2) -0.006(2) C11D 0.039(3) 0.034(3) 0.030(3) -0.001(2) 0.002(3) 0.000(2) C12D 0.040(3) 0.030(3) 0.028(3) 0.003(2) 0.002(2) -0.003(2) C13D 0.035(3) 0.033(3) 0.026(3) -0.002(2) -0.001(2) -0.009(2) C14D 0.037(3) 0.033(3) 0.028(3) 0.001(2) 0.000(2) -0.004(2) C15D 0.043(3) 0.033(3) 0.033(3) -0.001(2) 0.000(3) 0.002(2) C21D 0.034(3) 0.031(2) 0.022(3) -0.003(2) 0.000(2) -0.011(2) C22D 0.030(3) 0.033(3) 0.028(3) -0.006(2) -0.002(2) -0.007(2) C23D 0.034(3) 0.038(3) 0.027(3) -0.009(2) 0.002(2) -0.009(2) C24D 0.041(3) 0.031(3) 0.021(3) -0.003(2) 0.007(2) -0.016(2) C25D 0.037(3) 0.042(3) 0.026(3) 0.000(2) -0.004(2) -0.008(2) C26D 0.029(3) 0.036(3) 0.030(3) -0.001(2) 0.002(2) -0.008(2) C31D 0.042(3) 0.042(3) 0.024(3) -0.006(2) -0.001(2) -0.016(2) C32D 0.041(3) 0.036(3) 0.024(3) -0.004(2) 0.005(2) -0.012(2) C33D 0.050(4) 0.046(3) 0.024(3) -0.008(2) 0.005(3) -0.016(3) C34D 0.038(3) 0.041(3) 0.023(3) 0.000(2) -0.002(2) -0.015(2) C35D 0.043(3) 0.042(3) 0.022(3) 0.000(2) -0.003(2) -0.012(2) C36D 0.045(3) 0.045(3) 0.020(3) -0.003(2) 0.003(2) -0.018(3) N41D 0.044(3) 0.040(3) 0.026(3) -0.007(2) -0.001(2) -0.013(2) C41D 0.038(3) 0.050(3) 0.024(3) -0.004(2) 0.004(2) -0.013(3) C42D 0.040(3) 0.048(3) 0.025(3) 0.001(2) -0.003(3) -0.013(3) C43D 0.042(3) 0.043(3) 0.019(3) -0.003(2) 0.000(2) -0.014(2) C44D 0.037(3) 0.052(3) 0.024(3) -0.003(2) -0.002(2) -0.010(3) C45D 0.039(3) 0.050(3) 0.019(3) -0.003(2) 0.000(2) -0.007(3) N11E 0.035(3) 0.041(3) 0.030(3) -0.001(2) -0.003(2) -0.008(2) C11E 0.041(3) 0.050(3) 0.023(3) -0.004(2) 0.003(3) -0.005(3) C12E 0.037(3) 0.047(3) 0.030(3) -0.003(3) 0.000(3) 0.005(3) C13E 0.032(3) 0.038(3) 0.015(2) -0.003(2) 0.003(2) -0.009(2) C14E 0.049(4) 0.049(3) 0.024(3) -0.003(3) 0.004(3) 0.002(3) C15E 0.048(4) 0.050(3) 0.024(3) 0.007(3) 0.003(3) 0.002(3) C21E 0.032(3) 0.034(3) 0.015(2) 0.0006(19) 0.000(2) -0.008(2) C22E 0.043(3) 0.039(3) 0.016(2) 0.001(2) 0.001(2) -0.006(2) C23E 0.039(3) 0.039(3) 0.018(3) -0.003(2) 0.002(2) -0.003(2) C24E 0.032(3) 0.036(3) 0.018(2) -0.002(2) -0.002(2) -0.012(2) C25E 0.041(3) 0.033(3) 0.024(3) -0.003(2) 0.002(2) -0.002(2) C26E 0.038(3) 0.031(3) 0.026(3) -0.004(2) -0.001(2) -0.003(2) C31E 0.037(3) 0.031(2) 0.018(2) -0.001(2) 0.001(2) -0.007(2) C32E 0.031(3) 0.051(3) 0.022(3) 0.002(2) -0.001(2) -0.008(2) C33E 0.031(3) 0.050(3) 0.021(3) 0.005(2) -0.004(2) -0.005(2) C34E 0.033(3) 0.040(3) 0.021(3) 0.002(2) -0.001(2) -0.013(2) C35E 0.034(3) 0.045(3) 0.019(3) 0.001(2) 0.000(2) -0.008(2) C36E 0.037(3) 0.043(3) 0.019(3) 0.004(2) -0.001(2) -0.012(2) N41E 0.037(3) 0.043(3) 0.023(2) 0.002(2) 0.000(2) -0.011(2) C41E 0.036(3) 0.042(3) 0.025(3) -0.003(2) -0.003(2) -0.010(2) C42E 0.036(3) 0.043(3) 0.023(3) 0.000(2) -0.002(2) -0.013(2) C43E 0.035(3) 0.039(3) 0.017(2) 0.002(2) -0.002(2) -0.008(2) C44E 0.034(3) 0.042(3) 0.026(3) 0.001(2) 0.000(2) -0.005(2) C45E 0.044(3) 0.035(3) 0.027(3) 0.003(2) -0.002(3) -0.003(2) N11F 0.033(2) 0.041(2) 0.017(2) 0.0002(18) 0.0014(19) -0.0108(19) C11F 0.056(4) 0.052(4) 0.030(3) 0.001(3) 0.006(3) 0.019(3) C12F 0.078(5) 0.052(4) 0.026(3) 0.007(3) 0.012(3) 0.026(4) C13F 0.029(3) 0.037(3) 0.025(3) -0.002(2) -0.002(2) -0.004(2) C14F 0.045(3) 0.035(3) 0.027(3) -0.005(2) -0.004(2) 0.001(2) C15F 0.049(4) 0.033(3) 0.027(3) -0.004(2) -0.003(3) 0.001(2) C21F 0.025(2) 0.036(3) 0.025(3) 0.000(2) -0.003(2) -0.005(2) C22F 0.033(3) 0.039(3) 0.024(3) 0.000(2) 0.000(2) 0.002(2) C23F 0.038(3) 0.039(3) 0.024(3) 0.003(2) -0.001(2) 0.000(2) C24F 0.030(3) 0.037(3) 0.024(3) -0.002(2) -0.004(2) -0.004(2) C25F 0.031(3) 0.045(3) 0.025(3) -0.001(2) 0.000(2) 0.000(2) C26F 0.032(3) 0.039(3) 0.027(3) 0.001(2) -0.004(2) 0.002(2) C31F 0.033(3) 0.035(3) 0.021(2) -0.003(2) 0.001(2) -0.012(2) C32F 0.032(3) 0.033(3) 0.028(3) -0.005(2) 0.000(2) -0.001(2) C33F 0.034(3) 0.038(3) 0.029(3) -0.002(2) -0.006(2) -0.006(2) C34F 0.038(3) 0.031(3) 0.021(3) -0.007(2) 0.001(2) -0.013(2) C35F 0.034(3) 0.039(3) 0.027(3) 0.004(2) -0.004(2) -0.006(2) C36F 0.031(3) 0.045(3) 0.023(3) -0.003(2) 0.001(2) 0.000(2) N41F 0.044(3) 0.042(3) 0.025(2) 0.001(2) -0.007(2) -0.008(2) C41F 0.047(3) 0.036(3) 0.025(3) -0.006(2) -0.001(3) -0.005(2) C42F 0.047(3) 0.036(3) 0.021(3) -0.001(2) -0.003(2) -0.004(2) C43F 0.035(3) 0.033(3) 0.026(3) -0.005(2) -0.003(2) -0.010(2) C44F 0.040(3) 0.033(3) 0.025(3) -0.004(2) -0.003(2) -0.003(2) C45F 0.037(3) 0.039(3) 0.021(3) -0.004(2) -0.001(2) -0.010(2) N11G 0.038(3) 0.038(2) 0.025(2) -0.0036(19) 0.001(2) -0.009(2) C11G 0.037(3) 0.038(3) 0.026(3) 0.001(2) 0.002(2) -0.008(2) C12G 0.038(3) 0.043(3) 0.024(3) -0.008(2) 0.004(2) -0.008(2) C13G 0.037(3) 0.037(3) 0.016(2) -0.004(2) -0.001(2) -0.012(2) C14G 0.040(3) 0.035(3) 0.024(3) -0.001(2) -0.003(2) -0.009(2) C15G 0.042(3) 0.046(3) 0.021(3) -0.008(2) 0.002(2) -0.011(2) C21G 0.036(3) 0.035(3) 0.017(2) -0.004(2) 0.003(2) -0.015(2) C22G 0.035(3) 0.049(3) 0.030(3) -0.002(3) -0.001(2) -0.012(3) C23G 0.041(3) 0.047(3) 0.027(3) 0.002(2) -0.007(3) -0.009(3) C24G 0.042(3) 0.043(3) 0.021(3) -0.005(2) 0.002(2) -0.018(2) C25G 0.040(3) 0.035(3) 0.024(3) -0.001(2) 0.004(2) -0.009(2) C26G 0.040(3) 0.040(3) 0.022(3) -0.003(2) -0.001(2) -0.010(2) C31G 0.046(3) 0.041(3) 0.019(3) 0.000(2) 0.000(2) -0.017(2) C32G 0.047(3) 0.036(3) 0.023(3) 0.001(2) -0.001(2) -0.014(2) C33G 0.039(3) 0.041(3) 0.023(3) 0.001(2) 0.002(2) -0.013(2) C34G 0.045(3) 0.043(3) 0.022(3) -0.004(2) 0.004(2) -0.019(3) C35G 0.043(3) 0.040(3) 0.027(3) -0.003(2) 0.008(3) -0.011(2) C36G 0.050(4) 0.042(3) 0.030(3) -0.007(3) 0.009(3) -0.011(3) N41G 0.042(3) 0.036(2) 0.021(2) -0.0010(19) -0.002(2) -0.011(2) C41G 0.041(3) 0.045(3) 0.027(3) 0.000(2) -0.004(3) -0.012(2) C42G 0.035(3) 0.047(3) 0.031(3) -0.001(3) -0.001(3) -0.011(2) C43G 0.041(3) 0.033(3) 0.022(3) -0.003(2) 0.000(2) -0.018(2) C44G 0.048(4) 0.036(3) 0.028(3) -0.001(2) 0.003(3) -0.010(3) C45G 0.040(3) 0.044(3) 0.026(3) 0.001(2) 0.003(3) -0.005(2) N1A 0.052(3) 0.049(3) 0.030(3) 0.001(2) -0.006(2) 0.000(3) O3A 0.045(3) 0.050(3) 0.040(3) -0.001(2) -0.007(2) -0.007(2) O2A 0.084(4) 0.056(3) 0.042(3) -0.007(2) -0.011(3) 0.001(3) O1A 0.055(3) 0.093(4) 0.071(4) -0.021(3) -0.021(3) 0.019(3) N1B 0.040(3) 0.051(3) 0.033(3) -0.011(2) 0.001(2) -0.012(2) O3B 0.071(4) 0.062(3) 0.042(3) -0.005(2) -0.001(3) -0.032(3) O2B 0.114(5) 0.082(4) 0.033(3) -0.016(3) 0.006(3) -0.054(4) O1B 0.058(3) 0.075(3) 0.050(3) -0.024(3) -0.011(2) -0.025(3) N1C 0.049(3) 0.041(3) 0.029(3) -0.002(2) -0.007(2) -0.007(2) O3C 0.051(3) 0.039(2) 0.038(2) -0.0096(19) -0.001(2) -0.0068(19) O2C 0.061(3) 0.043(2) 0.035(2) -0.0080(19) -0.012(2) -0.003(2) O1C 0.060(4) 0.072(4) 0.098(5) -0.031(3) -0.036(3) 0.010(3) N1D 0.092(6) 0.046(3) 0.032(3) -0.009(2) -0.001(3) 0.002(3) O3D 0.066(3) 0.057(3) 0.033(2) -0.008(2) -0.004(2) -0.009(2) O2D 0.148(7) 0.054(3) 0.075(5) -0.028(3) -0.030(5) 0.027(4) O1D 0.098(5) 0.052(3) 0.065(4) -0.013(3) -0.019(4) -0.016(3) N1E 0.047(3) 0.048(3) 0.040(3) -0.011(2) -0.006(2) -0.016(2) O3E 0.081(4) 0.102(4) 0.036(3) 0.012(3) -0.016(3) -0.034(4) O2E 0.042(3) 0.059(3) 0.083(4) -0.014(3) -0.016(3) -0.007(2) O1E 0.049(3) 0.063(3) 0.047(3) -0.004(2) -0.009(2) -0.027(2) N1F 0.034(3) 0.048(3) 0.020(2) -0.0006(19) 0.0004(19) -0.012(2) O3F 0.039(2) 0.050(2) 0.030(2) -0.0106(18) -0.0062(18) -0.0018(18) O2F 0.046(3) 0.044(2) 0.044(3) -0.015(2) -0.004(2) -0.0045(19) O1F 0.034(2) 0.041(2) 0.033(2) -0.0025(16) -0.0101(17) -0.0015(17) N1G 0.068(4) 0.073(4) 0.041(3) -0.004(3) -0.014(3) -0.042(4) O1G 0.053(5) 0.061(4) 0.61(4) 0.017(10) -0.055(10) -0.014(4) O2G 0.39(3) 0.228(15) 0.043(5) 0.010(7) 0.010(10) 0.086(17) O3G 0.134(12) 0.73(5) 0.182(15) -0.28(2) -0.050(11) -0.007(19) N1H 0.047(3) 0.044(3) 0.037(3) -0.015(2) -0.011(2) 0.003(2) O3H 0.051(3) 0.057(3) 0.095(5) -0.016(3) 0.007(3) -0.013(2) O2H 0.048(3) 0.053(3) 0.082(4) -0.024(3) -0.020(3) 0.015(2) O1H 0.048(2) 0.043(2) 0.032(2) -0.0053(17) -0.0160(19) 0.0037(18) N1I 0.115(8) 0.094(6) 0.054(5) 0.006(5) -0.005(5) -0.012(6) O3I 0.081(5) 0.127(6) 0.063(4) -0.012(4) -0.011(4) 0.054(4) O2I 0.264(19) 0.44(3) 0.182(15) -0.197(17) 0.038(13) -0.23(2) O1I 0.35(2) 0.299(19) 0.073(7) 0.073(10) -0.103(11) -0.086(17) N1J 0.065(4) 0.037(3) 0.049(3) -0.005(2) -0.011(3) -0.016(3) O3J 0.058(3) 0.047(2) 0.039(3) 0.000(2) -0.010(2) -0.019(2) O2J 0.056(3) 0.051(3) 0.050(3) -0.009(2) -0.006(2) -0.018(2) O1J 0.157(8) 0.093(5) 0.063(4) -0.002(4) -0.039(5) -0.075(5) N1K 0.052(4) 0.043(3) 0.150(10) -0.021(5) -0.033(5) -0.005(3) O3K 0.058(3) 0.050(3) 0.072(4) 0.000(3) -0.012(3) 0.002(2) O2K 0.098(6) 0.092(5) 0.093(6) -0.022(4) -0.031(5) -0.023(4) O1K 0.083(5) 0.088(5) 0.191(11) -0.017(6) -0.025(6) -0.044(4) N1L 0.071(4) 0.048(3) 0.055(4) -0.015(3) -0.027(3) 0.003(3) O3L 0.067(4) 0.115(5) 0.069(4) -0.033(4) -0.021(3) 0.031(4) O2L 0.061(3) 0.050(3) 0.067(4) -0.002(3) -0.009(3) 0.003(2) O1L 0.106(6) 0.079(4) 0.099(6) 0.026(4) -0.028(5) -0.022(4) O1M 0.047(3) 0.073(3) 0.061(3) -0.007(3) -0.015(3) 0.004(2) C1M 0.053(5) 0.092(7) 0.116(10) 0.015(7) -0.021(6) -0.005(5) O2M 0.075(4) 0.051(3) 0.045(3) -0.010(2) 0.003(3) -0.017(2) C2M 0.30(3) 0.207(17) 0.087(9) -0.083(10) 0.088(13) -0.200(19) C3M 0.073(7) 0.060(6) 0.35(3) 0.012(10) -0.095(12) -0.021(5) O3M 0.050(3) 0.051(3) 0.079(4) 0.003(3) -0.019(3) -0.009(2) C4M 0.073(7) 0.078(7) 0.28(2) -0.102(10) -0.007(10) -0.015(5) O4M 0.053(3) 0.050(3) 0.067(4) -0.028(2) 0.005(3) -0.011(2) O5M 0.047(3) 0.061(3) 0.045(3) 0.002(2) -0.012(2) -0.022(2) C5M 0.093(7) 0.110(8) 0.062(6) 0.011(5) -0.032(5) -0.058(6) O6M 0.044(2) 0.043(2) 0.037(2) -0.0076(18) 0.000(2) -0.0074(18) C6M 0.057(5) 0.052(4) 0.116(8) -0.039(5) -0.011(5) 0.001(4) O7M 0.047(3) 0.083(4) 0.071(4) -0.001(3) -0.014(3) -0.012(3) C7M 0.050(5) 0.050(4) 0.149(11) -0.015(5) 0.024(6) -0.002(3) O8M 0.244(16) 0.117(8) 0.147(11) -0.042(8) -0.016(10) -0.021(9) C8M 0.163(13) 0.061(6) 0.068(7) -0.019(5) -0.012(7) 0.000(6) O9M 0.071(4) 0.077(4) 0.114(6) -0.029(4) -0.022(4) 0.010(3) C9M 0.076(6) 0.068(5) 0.096(8) -0.021(5) -0.025(6) -0.002(4) O1W 0.22(2) 0.39(3) 0.27(2) 0.06(2) 0.081(19) 0.03(2) C101 0.059(6) 0.051(5) 0.215(18) -0.041(8) 0.009(8) -0.014(4) C102 0.051(6) 0.069(6) 0.24(2) -0.006(9) 0.049(9) 0.007(5) C103 0.074(11) 0.068(10) 0.34(4) 0.032(14) 0.074(16) 0.027(8) C104 0.046(7) 0.059(8) 0.39(4) 0.004(14) 0.028(14) -0.002(5) C105 0.079(10) 0.126(14) 0.34(4) -0.069(19) -0.003(16) -0.004(10) C106 0.088(10) 0.108(11) 0.29(3) -0.082(15) -0.055(14) 0.031(9) C107 0.120(11) 0.105(9) 0.153(15) -0.057(9) -0.003(10) -0.022(8) C108 0.113(14) 0.150(16) 0.58(6) 0.14(3) 0.15(3) 0.086(13) C201 0.046(6) 0.079(7) 0.26(2) -0.068(11) 0.002(9) 0.014(5) C202 0.052(5) 0.067(6) 0.157(13) -0.027(7) -0.005(7) 0.011(4) C203 0.059(6) 0.058(5) 0.214(18) -0.038(8) -0.031(9) 0.013(5) C204 0.096(9) 0.135(11) 0.156(14) -0.101(10) -0.066(9) 0.064(9) C205 0.063(11) 0.18(2) 0.52(6) -0.24(3) -0.059(19) 0.038(12) C206 0.058(10) 0.140(16) 0.37(4) -0.17(2) -0.027(14) 0.025(9) C207 0.120(12) 0.065(7) 0.29(3) -0.027(10) 0.103(15) -0.013(7) C208 0.102(10) 0.128(11) 0.141(13) -0.054(9) -0.041(9) 0.012(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N11G 2.254(5) . ? Cd1 N41E 2.258(5) 1_663 ? Cd1 O3B 2.321(6) . ? Cd1 O1M 2.375(5) . ? Cd1 O3C 2.482(5) . ? Cd1 O2C 2.507(5) . ? Cd1 O3A 2.587(5) . ? Cd2 N11E 2.281(5) . ? Cd2 N41G 2.303(4) . ? Cd2 O1E 2.321(5) . ? Cd2 O3D 2.433(6) . ? Cd2 O1D 2.434(6) . ? Cd2 O3F 2.476(4) . ? Cd2 O1F 2.633(5) . ? Cd3 N41A 2.313(4) 1_645 ? Cd3 N11A 2.313(4) . ? Cd3 N41C 2.341(4) 1_556 ? Cd3 N11C 2.362(4) . ? Cd3 O1H 2.369(5) . ? Cd3 O1G 2.464(8) . ? Cd4 N11D 2.250(5) . ? Cd4 N41F 2.271(5) . ? Cd4 O3M 2.324(5) . ? Cd4 O2M 2.331(5) . ? Cd4 O3C 2.427(5) . ? Cd4 O3A 2.446(5) . ? Cd5 N11B 2.241(5) . ? Cd5 N41B 2.247(5) 1_645 ? Cd5 O2K 2.435(8) . ? Cd5 O3K 2.454(6) . ? Cd5 O3J 2.461(5) . ? Cd5 O3I 2.478(8) . ? Cd5 O2J 2.551(6) . ? Cd6 N11F 2.271(4) . ? Cd6 N41D 2.293(5) 1_447 ? Cd6 O4M 2.344(5) . ? Cd6 O6M 2.349(4) . ? Cd6 O5M 2.350(5) . ? Cd6 O1F 2.501(5) . ? Cd6 O2F 2.574(5) . ? N11A C15A 1.340(7) . ? N11A C11A 1.348(7) . ? C11A C12A 1.369(8) . ? C12A C13A 1.391(8) . ? C13A C14A 1.400(7) . ? C13A C21A 1.469(7) . ? C14A C15A 1.397(7) . ? C21A C22A 1.383(9) . ? C21A C26A 1.402(8) . ? C22A C23A 1.392(7) . ? C23A C24A 1.402(8) . ? C24A C25A 1.404(9) . ? C24A C31A 1.482(7) . ? C25A C26A 1.401(7) . ? C31A C36A 1.388(9) . ? C31A C32A 1.411(8) . ? C32A C33A 1.386(7) . ? C33A C34A 1.394(8) . ? C34A C35A 1.406(8) . ? C34A C43A 1.480(7) . ? C35A C36A 1.381(8) . ? N41A C41A 1.335(7) . ? N41A C45A 1.344(7) . ? N41A Cd3 2.313(4) 1_465 ? C41A C42A 1.396(8) . ? C42A C43A 1.402(8) . ? C43A C44A 1.371(8) . ? C44A C45A 1.371(8) . ? N11B C15B 1.326(8) . ? N11B C11B 1.341(7) . ? C11B C12B 1.370(8) . ? C12B C13B 1.379(8) . ? C13B C14B 1.395(8) . ? C13B C21B 1.478(7) . ? C14B C15B 1.380(8) . ? C21B C26B 1.390(8) . ? C21B C22B 1.396(9) . ? C22B C23B 1.380(8) . ? C23B C24B 1.407(9) . ? C24B C25B 1.393(9) . ? C24B C31B 1.482(7) . ? C25B C26B 1.393(8) . ? C31B C36B 1.407(9) . ? C31B C32B 1.430(9) . ? C32B C33B 1.370(8) . ? C33B C34B 1.417(8) . ? C34B C35B 1.384(9) . ? C34B C43B 1.480(7) . ? C35B C36B 1.376(8) . ? N41B C45B 1.326(8) . ? N41B C41B 1.339(8) . ? N41B Cd5 2.247(5) 1_465 ? C41B C42B 1.380(8) . ? C42B C43B 1.411(8) . ? C43B C44B 1.368(8) . ? C44B C45B 1.385(8) . ? N11C C15C 1.308(8) . ? N11C C11C 1.323(9) . ? C11C C12C 1.391(9) . ? C12C C13C 1.398(8) . ? C13C C14C 1.363(9) . ? C13C C21C 1.490(7) . ? C14C C15C 1.404(8) . ? C21C C22C 1.379(8) . ? C21C C26C 1.383(7) . ? C22C C23C 1.385(8) . ? C23C C24C 1.404(7) . ? C24C C25C 1.397(9) . ? C24C C31C 1.491(7) . ? C25C C26C 1.391(8) . ? C31C C32C 1.378(9) . ? C31C C36C 1.399(8) . ? C32C C33C 1.391(8) . ? C33C C34C 1.388(8) . ? C34C C35C 1.398(9) . ? C34C C43C 1.484(7) . ? C35C C36C 1.389(8) . ? N41C C45C 1.332(8) . ? N41C C41C 1.346(7) . ? N41C Cd3 2.341(4) 1_554 ? C41C C42C 1.389(8) . ? C42C C43C 1.373(8) . ? C43C C44C 1.408(8) . ? C44C C45C 1.378(8) . ? N11D C15D 1.333(8) . ? N11D C11D 1.359(8) . ? C11D C12D 1.366(8) . ? C12D C13D 1.392(8) . ? C13D C14D 1.398(8) . ? C13D C21D 1.483(7) . ? C14D C15D 1.380(8) . ? C21D C26D 1.387(8) . ? C21D C22D 1.410(8) . ? C22D C23D 1.375(8) . ? C23D C24D 1.400(9) . ? C24D C25D 1.393(8) . ? C24D C31D 1.482(8) . ? C25D C26D 1.380(8) . ? C31D C32D 1.387(9) . ? C31D C36D 1.398(9) . ? C32D C33D 1.398(8) . ? C33D C34D 1.407(9) . ? C34D C35D 1.390(9) . ? C34D C43D 1.478(7) . ? C35D C36D 1.395(8) . ? N41D C45D 1.337(8) . ? N41D C41D 1.349(9) . ? N41D Cd6 2.293(5) 1_663 ? C41D C42D 1.375(8) . ? C42D C43D 1.403(9) . ? C43D C44D 1.382(9) . ? C44D C45D 1.386(8) . ? N11E C15E 1.341(8) . ? N11E C11E 1.354(8) . ? C11E C12E 1.379(9) . ? C12E C13E 1.395(8) . ? C13E C14E 1.395(9) . ? C13E C21E 1.490(7) . ? C14E C15E 1.380(8) . ? C21E C22E 1.378(8) . ? C21E C26E 1.415(8) . ? C22E C23E 1.390(7) . ? C23E C24E 1.382(8) . ? C24E C25E 1.392(8) . ? C24E C31E 1.515(7) . ? C25E C26E 1.397(8) . ? C31E C36E 1.387(8) . ? C31E C32E 1.393(8) . ? C32E C33E 1.395(8) . ? C33E C34E 1.389(8) . ? C34E C35E 1.393(8) . ? C34E C43E 1.498(7) . ? C35E C36E 1.401(7) . ? N41E C45E 1.337(8) . ? N41E C41E 1.344(7) . ? N41E Cd1 2.258(5) 1_447 ? C41E C42E 1.374(8) . ? C42E C43E 1.389(8) . ? C43E C44E 1.411(8) . ? C44E C45E 1.378(8) . ? N11F C15F 1.309(8) . ? N11F C11F 1.332(8) . ? C11F C12F 1.391(9) . ? C12F C13F 1.392(9) . ? C13F C14F 1.420(8) . ? C13F C21F 1.483(7) . ? C14F C15F 1.397(8) . ? C21F C26F 1.380(8) . ? C21F C22F 1.400(8) . ? C22F C23F 1.385(8) . ? C23F C24F 1.397(8) . ? C24F C25F 1.389(8) . ? C24F C31F 1.485(7) . ? C25F C26F 1.394(8) . ? C31F C36F 1.381(8) . ? C31F C32F 1.414(8) . ? C32F C33F 1.363(8) . ? C33F C34F 1.416(8) . ? C34F C35F 1.374(8) . ? C34F C43F 1.492(7) . ? C35F C36F 1.405(8) . ? N41F C45F 1.341(8) . ? N41F C41F 1.359(8) . ? C41F C42F 1.384(8) . ? C42F C43F 1.414(8) . ? C43F C44F 1.399(8) . ? C44F C45F 1.381(8) . ? N11G C11G 1.337(8) . ? N11G C15G 1.348(8) . ? C11G C12G 1.377(8) . ? C12G C13G 1.417(8) . ? C13G C14G 1.394(8) . ? C13G C21G 1.479(7) . ? C14G C15G 1.387(8) . ? C21G C22G 1.390(9) . ? C21G C26G 1.401(8) . ? C22G C23G 1.389(8) . ? C23G C24G 1.402(9) . ? C24G C25G 1.375(9) . ? C24G C31G 1.481(8) . ? C25G C26G 1.388(8) . ? C31G C32G 1.398(9) . ? C31G C36G 1.408(9) . ? C32G C33G 1.390(8) . ? C33G C34G 1.405(9) . ? C34G C35G 1.381(9) . ? C34G C43G 1.477(7) . ? C35G C36G 1.383(8) . ? N41G C41G 1.335(8) . ? N41G C45G 1.348(8) . ? C41G C42G 1.399(8) . ? C42G C43G 1.413(9) . ? C43G C44G 1.393(9) . ? C44G C45G 1.384(8) . ? N1A O1A 1.218(9) . ? N1A O3A 1.250(8) . ? N1A O2A 1.254(9) . ? N1B O1B 1.229(8) . ? N1B O2B 1.233(8) . ? N1B O3B 1.250(7) . ? N1C O1C 1.215(8) . ? N1C O2C 1.259(8) . ? N1C O3C 1.267(7) . ? N1D O1D 1.223(10) . ? N1D O2D 1.236(9) . ? N1D O3D 1.245(9) . ? N1E O2E 1.227(8) . ? N1E O3E 1.253(8) . ? N1E O1E 1.262(7) . ? N1F O2F 1.250(7) . ? N1F O3F 1.252(7) . ? N1F O1F 1.271(7) . ? N1G O1G 1.056(10) . ? N1G O3G 1.116(15) . ? N1G O2G 1.129(12) . ? N1H O2H 1.220(7) . ? N1H O3H 1.245(8) . ? N1H O1H 1.278(7) . ? N1I O1I 1.115(13) . ? N1I O2I 1.139(17) . ? N1I O3I 1.221(14) . ? N1J O3J 1.239(8) . ? N1J O2J 1.245(7) . ? N1J O1J 1.248(9) . ? N1K O1K 1.183(10) . ? N1K O3K 1.262(12) . ? N1K O2K 1.270(13) . ? N1L O3L 1.232(9) . ? N1L O2L 1.233(8) . ? N1L O1L 1.246(9) . ? O1M C1M 1.374(12) . ? O2M C2M 1.292(14) . ? C3M O3M 1.414(11) . ? C4M O4M 1.383(13) . ? O5M C5M 1.422(10) . ? O6M C6M 1.421(9) . ? O7M C7M 1.449(14) . ? O8M C8M 1.278(15) . ? O9M C9M 1.444(12) . ? C101 C106 1.35(3) . ? C101 C102 1.37(2) . ? C101 C107 1.440(16) . ? C102 C103 1.32(3) . ? C103 C104 1.40(5) . ? C103 C108 1.46(4) . ? C104 C105 1.51(4) . ? C105 C106 1.25(3) . ? C201 C202 1.353(17) . ? C201 C207 1.47(3) . ? C201 C206 1.51(3) . ? C202 C203 1.49(2) . ? C203 C204 1.39(2) . ? C203 C208 1.410(19) . ? C204 C205 1.20(3) . ? C205 C206 1.41(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11G Cd1 N41E 169.68(19) . 1_663 ? N11G Cd1 O3B 108.53(18) . . ? N41E Cd1 O3B 81.16(18) 1_663 . ? N11G Cd1 O1M 93.9(2) . . ? N41E Cd1 O1M 90.40(19) 1_663 . ? O3B Cd1 O1M 85.2(2) . . ? N11G Cd1 O3C 79.70(17) . . ? N41E Cd1 O3C 90.71(17) 1_663 . ? O3B Cd1 O3C 138.10(19) . . ? O1M Cd1 O3C 136.24(19) . . ? N11G Cd1 O2C 91.51(17) . . ? N41E Cd1 O2C 85.32(17) 1_663 . ? O3B Cd1 O2C 87.13(19) . . ? O1M Cd1 O2C 171.67(19) . . ? O3C Cd1 O2C 51.13(15) . . ? N11G Cd1 O3A 84.15(16) . . ? N41E Cd1 O3A 88.17(17) 1_663 . ? O3B Cd1 O3A 155.53(18) . . ? O1M Cd1 O3A 72.88(19) . . ? O3C Cd1 O3A 63.44(15) . . ? O2C Cd1 O3A 114.03(16) . . ? N11E Cd2 N41G 156.69(18) . . ? N11E Cd2 O1E 115.44(18) . . ? N41G Cd2 O1E 81.93(17) . . ? N11E Cd2 O3D 88.81(17) . . ? N41G Cd2 O3D 87.79(17) . . ? O1E Cd2 O3D 136.96(19) . . ? N11E Cd2 O1D 100.1(2) . . ? N41G Cd2 O1D 95.70(19) . . ? O1E Cd2 O1D 88.1(2) . . ? O3D Cd2 O1D 51.3(2) . . ? N11E Cd2 O3F 84.62(16) . . ? N41G Cd2 O3F 83.94(16) . . ? O1E Cd2 O3F 78.37(17) . . ? O3D Cd2 O3F 141.99(18) . . ? O1D Cd2 O3F 166.4(2) . . ? N11E Cd2 O1F 75.29(16) . . ? N41G Cd2 O1F 81.80(16) . . ? O1E Cd2 O1F 127.01(16) . . ? O3D Cd2 O1F 92.17(16) . . ? O1D Cd2 O1F 143.5(2) . . ? O3F Cd2 O1F 49.96(14) . . ? N41A Cd3 N11A 156.01(18) 1_645 . ? N41A Cd3 N41C 89.52(16) 1_645 1_556 ? N11A Cd3 N41C 93.11(16) . 1_556 ? N41A Cd3 N11C 89.62(16) 1_645 . ? N11A Cd3 N11C 91.58(16) . . ? N41C Cd3 N11C 170.34(17) 1_556 . ? N41A Cd3 O1H 119.41(16) 1_645 . ? N11A Cd3 O1H 84.57(16) . . ? N41C Cd3 O1H 85.74(16) 1_556 . ? N11C Cd3 O1H 86.31(16) . . ? N41A Cd3 O1G 80.3(2) 1_645 . ? N11A Cd3 O1G 75.7(2) . . ? N41C Cd3 O1G 96.3(6) 1_556 . ? N11C Cd3 O1G 93.0(6) . . ? O1H Cd3 O1G 160.3(2) . . ? N11D Cd4 N41F 172.8(2) . . ? N11D Cd4 O3M 92.8(2) . . ? N41F Cd4 O3M 92.0(2) . . ? N11D Cd4 O2M 87.80(18) . . ? N41F Cd4 O2M 97.97(19) . . ? O3M Cd4 O2M 85.0(2) . . ? N11D Cd4 O3C 85.96(17) . . ? N41F Cd4 O3C 88.96(17) . . ? O3M Cd4 O3C 86.67(19) . . ? O2M Cd4 O3C 169.34(19) . . ? N11D Cd4 O3A 84.02(18) . . ? N41F Cd4 O3A 89.30(18) . . ? O3M Cd4 O3A 152.96(19) . . ? O2M Cd4 O3A 121.5(2) . . ? O3C Cd4 O3A 66.34(16) . . ? N11B Cd5 N41B 167.7(2) . 1_645 ? N11B Cd5 O2K 97.5(2) . . ? N41B Cd5 O2K 93.9(2) 1_645 . ? N11B Cd5 O3K 90.58(18) . . ? N41B Cd5 O3K 92.82(17) 1_645 . ? O2K Cd5 O3K 51.8(3) . . ? N11B Cd5 O3J 83.98(19) . . ? N41B Cd5 O3J 84.29(18) 1_645 . ? O2K Cd5 O3J 174.5(2) . . ? O3K Cd5 O3J 123.0(2) . . ? N11B Cd5 O3I 91.2(2) . . ? N41B Cd5 O3I 89.09(19) 1_645 . ? O2K Cd5 O3I 110.8(3) . . ? O3K Cd5 O3I 162.5(3) . . ? O3J Cd5 O3I 74.4(3) . . ? N11B Cd5 O2J 84.84(19) . . ? N41B Cd5 O2J 84.99(19) 1_645 . ? O2K Cd5 O2J 123.9(2) . . ? O3K Cd5 O2J 72.2(2) . . ? O3J Cd5 O2J 50.85(15) . . ? O3I Cd5 O2J 125.3(3) . . ? N11F Cd6 N41D 167.54(19) . 1_447 ? N11F Cd6 O4M 94.80(19) . . ? N41D Cd6 O4M 89.40(18) 1_447 . ? N11F Cd6 O6M 93.75(17) . . ? N41D Cd6 O6M 87.15(17) 1_447 . ? O4M Cd6 O6M 155.40(19) . . ? N11F Cd6 O5M 92.61(17) . . ? N41D Cd6 O5M 99.58(18) 1_447 . ? O4M Cd6 O5M 82.4(2) . . ? O6M Cd6 O5M 74.16(18) . . ? N11F Cd6 O1F 81.50(16) . . ? N41D Cd6 O1F 86.60(16) 1_447 . ? O4M Cd6 O1F 127.02(17) . . ? O6M Cd6 O1F 77.08(15) . . ? O5M Cd6 O1F 150.18(17) . . ? N11F Cd6 O2F 82.08(16) . . ? N41D Cd6 O2F 87.55(18) 1_447 . ? O4M Cd6 O2F 76.24(18) . . ? O6M Cd6 O2F 127.86(16) . . ? O5M Cd6 O2F 157.46(17) . . ? O1F Cd6 O2F 50.83(14) . . ? C15A N11A C11A 117.3(5) . . ? C15A N11A Cd3 118.2(3) . . ? C11A N11A Cd3 124.4(4) . . ? N11A C11A C12A 123.6(6) . . ? C11A C12A C13A 120.4(5) . . ? C12A C13A C14A 116.1(5) . . ? C12A C13A C21A 123.8(5) . . ? C14A C13A C21A 120.1(5) . . ? C15A C14A C13A 120.5(5) . . ? N11A C15A C14A 122.1(5) . . ? C22A C21A C26A 118.8(5) . . ? C22A C21A C13A 121.2(5) . . ? C26A C21A C13A 120.0(6) . . ? C21A C22A C23A 121.3(6) . . ? C22A C23A C24A 120.6(6) . . ? C23A C24A C25A 118.0(5) . . ? C23A C24A C31A 120.8(5) . . ? C25A C24A C31A 121.1(5) . . ? C26A C25A C24A 120.9(6) . . ? C25A C26A C21A 120.2(6) . . ? C36A C31A C32A 117.8(5) . . ? C36A C31A C24A 120.3(5) . . ? C32A C31A C24A 121.7(5) . . ? C33A C32A C31A 120.2(6) . . ? C32A C33A C34A 121.9(6) . . ? C33A C34A C35A 117.4(5) . . ? C33A C34A C43A 122.7(5) . . ? C35A C34A C43A 119.8(5) . . ? C36A C35A C34A 120.7(6) . . ? C35A C36A C31A 121.9(6) . . ? C41A N41A C45A 117.6(5) . . ? C41A N41A Cd3 123.4(4) . 1_465 ? C45A N41A Cd3 118.9(4) . 1_465 ? N41A C41A C42A 122.6(5) . . ? C41A C42A C43A 119.5(5) . . ? C44A C43A C42A 116.4(5) . . ? C44A C43A C34A 122.1(5) . . ? C42A C43A C34A 121.5(5) . . ? C45A C44A C43A 121.4(5) . . ? N41A C45A C44A 122.5(5) . . ? C15B N11B C11B 117.9(5) . . ? C15B N11B Cd5 121.6(4) . . ? C11B N11B Cd5 120.2(4) . . ? N11B C11B C12B 122.1(6) . . ? C11B C12B C13B 120.7(5) . . ? C12B C13B C14B 116.8(5) . . ? C12B C13B C21B 122.0(5) . . ? C14B C13B C21B 121.1(5) . . ? C15B C14B C13B 119.2(6) . . ? N11B C15B C14B 123.1(6) . . ? C26B C21B C22B 119.5(5) . . ? C26B C21B C13B 120.0(5) . . ? C22B C21B C13B 120.5(5) . . ? C23B C22B C21B 119.8(6) . . ? C22B C23B C24B 121.3(6) . . ? C25B C24B C23B 118.3(5) . . ? C25B C24B C31B 120.9(6) . . ? C23B C24B C31B 120.7(6) . . ? C24B C25B C26B 120.4(6) . . ? C21B C26B C25B 120.5(6) . . ? C36B C31B C32B 117.6(5) . . ? C36B C31B C24B 121.3(6) . . ? C32B C31B C24B 121.1(5) . . ? C33B C32B C31B 120.8(6) . . ? C32B C33B C34B 121.1(6) . . ? C35B C34B C33B 117.4(5) . . ? C35B C34B C43B 121.6(5) . . ? C33B C34B C43B 120.9(5) . . ? C36B C35B C34B 122.8(6) . . ? C35B C36B C31B 120.2(6) . . ? C45B N41B C41B 119.1(5) . . ? C45B N41B Cd5 122.2(4) . 1_465 ? C41B N41B Cd5 118.7(4) . 1_465 ? N41B C41B C42B 121.4(6) . . ? C41B C42B C43B 119.2(5) . . ? C44B C43B C42B 118.4(5) . . ? C44B C43B C34B 121.5(5) . . ? C42B C43B C34B 120.1(5) . . ? C43B C44B C45B 118.7(6) . . ? N41B C45B C44B 123.2(6) . . ? C15C N11C C11C 117.2(5) . . ? C15C N11C Cd3 118.5(4) . . ? C11C N11C Cd3 124.3(4) . . ? N11C C11C C12C 123.3(6) . . ? C11C C12C C13C 119.4(6) . . ? C14C C13C C12C 116.6(5) . . ? C14C C13C C21C 120.8(5) . . ? C12C C13C C21C 122.6(5) . . ? C13C C14C C15C 119.7(5) . . ? N11C C15C C14C 123.7(6) . . ? C22C C21C C26C 117.9(5) . . ? C22C C21C C13C 121.9(5) . . ? C26C C21C C13C 120.2(5) . . ? C21C C22C C23C 122.2(5) . . ? C22C C23C C24C 120.5(5) . . ? C25C C24C C23C 117.0(5) . . ? C25C C24C C31C 121.6(5) . . ? C23C C24C C31C 121.3(5) . . ? C26C C25C C24C 121.6(5) . . ? C21C C26C C25C 120.8(6) . . ? C32C C31C C36C 117.9(5) . . ? C32C C31C C24C 122.7(5) . . ? C36C C31C C24C 119.3(5) . . ? C31C C32C C33C 121.4(5) . . ? C34C C33C C32C 120.9(6) . . ? C33C C34C C35C 118.0(5) . . ? C33C C34C C43C 121.1(5) . . ? C35C C34C C43C 120.9(5) . . ? C36C C35C C34C 120.7(5) . . ? C35C C36C C31C 121.0(6) . . ? C45C N41C C41C 117.3(5) . . ? C45C N41C Cd3 118.6(4) . 1_554 ? C41C N41C Cd3 124.1(4) . 1_554 ? N41C C41C C42C 122.5(5) . . ? C43C C42C C41C 120.3(5) . . ? C42C C43C C44C 116.9(5) . . ? C42C C43C C34C 122.2(5) . . ? C44C C43C C34C 121.0(5) . . ? C45C C44C C43C 119.4(6) . . ? N41C C45C C44C 123.5(5) . . ? C15D N11D C11D 117.4(5) . . ? C15D N11D Cd4 123.8(4) . . ? C11D N11D Cd4 118.6(4) . . ? N11D C11D C12D 122.3(6) . . ? C11D C12D C13D 120.7(5) . . ? C12D C13D C14D 116.8(5) . . ? C12D C13D C21D 120.9(5) . . ? C14D C13D C21D 122.3(5) . . ? C15D C14D C13D 119.4(6) . . ? N11D C15D C14D 123.5(5) . . ? C26D C21D C22D 117.7(5) . . ? C26D C21D C13D 121.4(5) . . ? C22D C21D C13D 120.9(5) . . ? C23D C22D C21D 121.5(5) . . ? C22D C23D C24D 120.7(5) . . ? C25D C24D C23D 117.3(5) . . ? C25D C24D C31D 121.6(5) . . ? C23D C24D C31D 121.1(5) . . ? C26D C25D C24D 122.4(6) . . ? C25D C26D C21D 120.4(5) . . ? C32D C31D C36D 118.4(5) . . ? C32D C31D C24D 121.1(5) . . ? C36D C31D C24D 120.6(5) . . ? C31D C32D C33D 121.0(6) . . ? C32D C33D C34D 120.6(6) . . ? C35D C34D C33D 118.1(5) . . ? C35D C34D C43D 121.4(5) . . ? C33D C34D C43D 120.3(6) . . ? C34D C35D C36D 121.1(6) . . ? C35D C36D C31D 120.9(6) . . ? C45D N41D C41D 117.0(5) . . ? C45D N41D Cd6 122.9(4) . 1_663 ? C41D N41D Cd6 120.1(4) . 1_663 ? N41D C41D C42D 122.7(6) . . ? C41D C42D C43D 120.2(6) . . ? C44D C43D C42D 117.0(5) . . ? C44D C43D C34D 121.4(6) . . ? C42D C43D C34D 121.6(6) . . ? C43D C44D C45D 119.3(6) . . ? N41D C45D C44D 123.8(6) . . ? C15E N11E C11E 116.1(5) . . ? C15E N11E Cd2 122.5(4) . . ? C11E N11E Cd2 121.4(4) . . ? N11E C11E C12E 123.1(6) . . ? C11E C12E C13E 120.8(6) . . ? C14E C13E C12E 115.8(5) . . ? C14E C13E C21E 121.6(5) . . ? C12E C13E C21E 122.6(5) . . ? C15E C14E C13E 120.1(6) . . ? N11E C15E C14E 124.1(6) . . ? C22E C21E C26E 117.9(5) . . ? C22E C21E C13E 123.2(5) . . ? C26E C21E C13E 118.9(5) . . ? C21E C22E C23E 122.0(5) . . ? C24E C23E C22E 120.5(5) . . ? C23E C24E C25E 118.7(5) . . ? C23E C24E C31E 121.4(5) . . ? C25E C24E C31E 119.9(5) . . ? C24E C25E C26E 121.1(5) . . ? C25E C26E C21E 119.9(5) . . ? C36E C31E C32E 119.4(5) . . ? C36E C31E C24E 120.3(5) . . ? C32E C31E C24E 120.2(5) . . ? C31E C32E C33E 120.5(6) . . ? C34E C33E C32E 120.0(5) . . ? C33E C34E C35E 119.9(5) . . ? C33E C34E C43E 120.3(5) . . ? C35E C34E C43E 119.7(5) . . ? C34E C35E C36E 119.8(6) . . ? C31E C36E C35E 120.4(5) . . ? C45E N41E C41E 116.8(5) . . ? C45E N41E Cd1 120.3(4) . 1_447 ? C41E N41E Cd1 121.9(4) . 1_447 ? N41E C41E C42E 123.4(6) . . ? C41E C42E C43E 120.1(5) . . ? C42E C43E C44E 116.8(5) . . ? C42E C43E C34E 122.1(5) . . ? C44E C43E C34E 121.1(5) . . ? C45E C44E C43E 118.9(6) . . ? N41E C45E C44E 124.0(5) . . ? C15F N11F C11F 118.4(5) . . ? C15F N11F Cd6 119.3(4) . . ? C11F N11F Cd6 122.3(4) . . ? N11F C11F C12F 122.1(6) . . ? C11F C12F C13F 121.3(6) . . ? C12F C13F C14F 115.3(5) . . ? C12F C13F C21F 124.0(5) . . ? C14F C13F C21F 120.7(5) . . ? C15F C14F C13F 119.0(6) . . ? N11F C15F C14F 124.0(5) . . ? C26F C21F C22F 118.4(5) . . ? C26F C21F C13F 121.6(5) . . ? C22F C21F C13F 120.0(5) . . ? C23F C22F C21F 120.2(5) . . ? C22F C23F C24F 121.8(5) . . ? C25F C24F C23F 117.4(5) . . ? C25F C24F C31F 121.7(5) . . ? C23F C24F C31F 120.9(5) . . ? C24F C25F C26F 121.2(6) . . ? C21F C26F C25F 121.1(5) . . ? C36F C31F C32F 117.9(5) . . ? C36F C31F C24F 121.9(5) . . ? C32F C31F C24F 120.2(5) . . ? C33F C32F C31F 121.0(5) . . ? C32F C33F C34F 121.0(6) . . ? C35F C34F C33F 118.3(5) . . ? C35F C34F C43F 121.4(5) . . ? C33F C34F C43F 120.2(5) . . ? C34F C35F C36F 120.6(5) . . ? C31F C36F C35F 121.2(5) . . ? C45F N41F C41F 117.1(5) . . ? C45F N41F Cd4 118.5(4) . . ? C41F N41F Cd4 124.2(4) . . ? N41F C41F C42F 123.9(6) . . ? C41F C42F C43F 118.7(6) . . ? C44F C43F C42F 116.7(5) . . ? C44F C43F C34F 122.0(5) . . ? C42F C43F C34F 121.3(5) . . ? C45F C44F C43F 120.8(5) . . ? N41F C45F C44F 122.7(6) . . ? C11G N11G C15G 117.3(5) . . ? C11G N11G Cd1 123.9(4) . . ? C15G N11G Cd1 118.9(4) . . ? N11G C11G C12G 124.1(6) . . ? C11G C12G C13G 119.2(6) . . ? C14G C13G C12G 116.4(5) . . ? C14G C13G C21G 121.9(5) . . ? C12G C13G C21G 121.8(5) . . ? C15G C14G C13G 120.4(5) . . ? N11G C15G C14G 122.7(6) . . ? C22G C21G C26G 118.5(5) . . ? C22G C21G C13G 120.7(5) . . ? C26G C21G C13G 120.7(5) . . ? C23G C22G C21G 121.4(6) . . ? C22G C23G C24G 119.8(6) . . ? C25G C24G C23G 118.7(5) . . ? C25G C24G C31G 120.7(6) . . ? C23G C24G C31G 120.6(6) . . ? C24G C25G C26G 122.0(6) . . ? C25G C26G C21G 119.6(6) . . ? C32G C31G C36G 116.1(5) . . ? C32G C31G C24G 121.9(5) . . ? C36G C31G C24G 122.0(6) . . ? C33G C32G C31G 122.6(5) . . ? C32G C33G C34G 119.9(6) . . ? C35G C34G C33G 118.2(5) . . ? C35G C34G C43G 122.3(6) . . ? C33G C34G C43G 119.5(6) . . ? C34G C35G C36G 121.5(6) . . ? C35G C36G C31G 121.7(6) . . ? C41G N41G C45G 116.4(5) . . ? C41G N41G Cd2 125.1(4) . . ? C45G N41G Cd2 118.0(4) . . ? N41G C41G C42G 123.8(6) . . ? C41G C42G C43G 119.3(6) . . ? C44G C43G C42G 116.4(5) . . ? C44G C43G C34G 122.6(6) . . ? C42G C43G C34G 120.9(6) . . ? C45G C44G C43G 119.9(6) . . ? N41G C45G C44G 124.1(6) . . ? O1A N1A O3A 121.5(7) . . ? O1A N1A O2A 121.9(7) . . ? O3A N1A O2A 116.6(6) . . ? N1A O3A Cd4 103.9(4) . . ? N1A O3A Cd1 142.1(5) . . ? Cd4 O3A Cd1 112.83(18) . . ? O1B N1B O2B 120.2(5) . . ? O1B N1B O3B 119.9(6) . . ? O2B N1B O3B 119.9(6) . . ? N1B O3B Cd1 116.9(4) . . ? O1C N1C O2C 122.4(6) . . ? O1C N1C O3C 120.7(6) . . ? O2C N1C O3C 116.9(6) . . ? N1C O3C Cd4 144.6(4) . . ? N1C O3C Cd1 96.5(4) . . ? Cd4 O3C Cd1 117.36(19) . . ? N1C O2C Cd1 95.5(4) . . ? O1D N1D O2D 121.3(9) . . ? O1D N1D O3D 117.4(7) . . ? O2D N1D O3D 121.3(9) . . ? N1D O3D Cd2 95.4(5) . . ? N1D O1D Cd2 95.9(5) . . ? O2E N1E O3E 122.9(6) . . ? O2E N1E O1E 119.4(6) . . ? O3E N1E O1E 117.7(6) . . ? N1E O1E Cd2 108.7(4) . . ? O2F N1F O3F 122.4(5) . . ? O2F N1F O1F 119.6(5) . . ? O3F N1F O1F 118.0(5) . . ? N1F O3F Cd2 100.0(3) . . ? N1F O2F Cd6 93.2(3) . . ? N1F O1F Cd6 96.1(3) . . ? N1F O1F Cd2 92.0(3) . . ? Cd6 O1F Cd2 171.68(18) . . ? O1G N1G O3G 125.3(19) . . ? O1G N1G O2G 114.8(18) . . ? O3G N1G O2G 118.5(17) . . ? N1G O1G Cd3 164.9(10) . . ? O2H N1H O3H 122.3(6) . . ? O2H N1H O1H 118.3(6) . . ? O3H N1H O1H 119.4(6) . . ? N1H O1H Cd3 114.7(4) . . ? O1I N1I O2I 128.4(19) . . ? O1I N1I O3I 119.7(15) . . ? O2I N1I O3I 111.8(13) . . ? N1I O3I Cd5 107.2(7) . . ? O3J N1J O2J 120.1(6) . . ? O3J N1J O1J 119.0(6) . . ? O2J N1J O1J 120.9(7) . . ? N1J O3J Cd5 96.7(4) . . ? N1J O2J Cd5 92.3(4) . . ? O1K N1K O3K 123.3(12) . . ? O1K N1K O2K 121.7(12) . . ? O3K N1K O2K 115.0(7) . . ? N1K O3K Cd5 96.3(6) . . ? N1K O2K Cd5 96.9(6) . . ? O3L N1L O2L 121.3(7) . . ? O3L N1L O1L 118.7(7) . . ? O2L N1L O1L 120.0(7) . . ? C1M O1M Cd1 131.8(6) . . ? C2M O2M Cd4 133.3(6) . . ? C3M O3M Cd4 126.7(5) . . ? C4M O4M Cd6 130.8(6) . . ? C5M O5M Cd6 129.9(5) . . ? C6M O6M Cd6 128.8(5) . . ? C106 C101 C102 120.3(14) . . ? C106 C101 C107 121(2) . . ? C102 C101 C107 118.0(17) . . ? C103 C102 C101 117(2) . . ? C102 C103 C104 119(3) . . ? C102 C103 C108 120(3) . . ? C104 C103 C108 122(3) . . ? C103 C104 C105 125.1(18) . . ? C106 C105 C104 106(3) . . ? C105 C106 C101 132(3) . . ? C202 C201 C207 120.6(19) . . ? C202 C201 C206 118.3(19) . . ? C207 C201 C206 121.0(16) . . ? C201 C202 C203 115.7(16) . . ? C204 C203 C208 128.4(19) . . ? C204 C203 C202 115.9(13) . . ? C208 C203 C202 115.7(15) . . ? C205 C204 C203 135(3) . . ? C204 C205 C206 111(3) . . ? C205 C206 C201 124(2) . . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 27.99 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 1.583 _refine_diff_density_min -0.784 _refine_diff_density_rms 0.102 data_4 _database_code_CSD 184123 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C179 H170 Cd6 N26 O46' _chemical_formula_weight 4095.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 14.692(2) _cell_length_b 15.522(2) _cell_length_c 20.387(3) _cell_angle_alpha 79.360(3) _cell_angle_beta 74.950(3) _cell_angle_gamma 83.088(4) _cell_volume 4399.7(11) _cell_formula_units_Z 1 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Needles _exptl_crystal_colour White _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2082 _exptl_absorpt_coefficient_mu 0.801 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8893 _exptl_absorpt_correction_T_max 0.9242 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29098 _diffrn_reflns_av_R_equivalents 0.0664 _diffrn_reflns_av_sigmaI/netI 0.2770 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 28.02 _reflns_number_total 24102 _reflns_number_gt 9730 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(3) _refine_ls_number_reflns 24102 _refine_ls_number_parameters 2254 _refine_ls_number_restraints 417 _refine_ls_R_factor_all 0.1946 _refine_ls_R_factor_gt 0.0682 _refine_ls_wR_factor_ref 0.1559 _refine_ls_wR_factor_gt 0.1218 _refine_ls_goodness_of_fit_ref 0.846 _refine_ls_restrained_S_all 0.845 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.64783(8) -0.30368(7) 0.46141(5) 0.0392(3) Uani 1 1 d . . . Cd2 Cd 0.11874(8) -0.83211(7) 1.45114(5) 0.0403(3) Uani 1 1 d . . . Cd3 Cd -0.19098(7) -0.59276(7) 1.19526(5) 0.0323(3) Uani 1 1 d . . . Cd4 Cd 0.77984(8) -0.13918(7) 0.54397(5) 0.0364(3) Uani 1 1 d . . . Cd5 Cd 0.52332(8) 0.05683(8) 0.86759(6) 0.0427(3) Uani 1 1 d . . . Cd6 Cd 0.28939(8) -0.63535(7) 1.54696(5) 0.0339(3) Uani 1 1 d . . . N11A N -0.2799(8) -0.4597(6) 1.1898(5) 0.024(3) Uani 1 1 d . . . C11A C -0.2635(11) -0.3960(9) 1.1350(7) 0.037(4) Uani 1 1 d . . . H11A H -0.2109 -0.4047 1.0977 0.045 Uiso 1 1 calc R . . C12A C -0.3190(10) -0.3192(9) 1.1303(7) 0.039(4) Uani 1 1 d . . . H12A H -0.3066 -0.2768 1.0896 0.046 Uiso 1 1 calc R . . C13A C -0.3928(9) -0.3036(9) 1.1848(7) 0.026(4) Uiso 1 1 d . . . C14A C -0.4096(9) -0.3649(8) 1.2410(6) 0.026(3) Uani 1 1 d . . . H14A H -0.4600 -0.3558 1.2797 0.031 Uiso 1 1 calc R . . C15A C -0.3517(9) -0.4418(8) 1.2412(6) 0.023(3) Uiso 1 1 d . . . H15A H -0.3644 -0.4852 1.2812 0.027 Uiso 1 1 calc R . . C21A C -0.4545(9) -0.2203(9) 1.1821(6) 0.028(4) Uani 1 1 d . . . C22A C -0.4924(9) -0.1835(9) 1.2423(8) 0.038(4) Uani 1 1 d . . . H22A H -0.4756 -0.2101 1.2838 0.046 Uiso 1 1 calc R . . C23A C -0.5548(10) -0.1080(9) 1.2418(8) 0.043(4) Uani 1 1 d . . . H23A H -0.5764 -0.0816 1.2821 0.051 Uiso 1 1 calc R . . C24A C -0.5857(9) -0.0708(8) 1.1829(7) 0.034(4) Uani 1 1 d . . . C25A C -0.5439(9) -0.1068(9) 1.1227(8) 0.039(4) Uani 1 1 d . . . H25A H -0.5598 -0.0792 1.0811 0.047 Uiso 1 1 calc R . . C26A C -0.4802(10) -0.1810(9) 1.1210(8) 0.046(5) Uani 1 1 d . . . H26A H -0.4548 -0.2045 1.0796 0.056 Uiso 1 1 calc R . . C31A C -0.6601(10) 0.0017(9) 1.1816(7) 0.030(4) Uani 1 1 d . . . C32A C -0.6700(10) 0.0609(9) 1.1235(7) 0.038(4) Uani 1 1 d . . . H32A H -0.6235 0.0581 1.0816 0.046 Uiso 1 1 calc R . . C33A C -0.7440(9) 0.1228(9) 1.1245(7) 0.037(4) Uani 1 1 d . . . H33A H -0.7481 0.1610 1.0830 0.045 Uiso 1 1 calc R . . C34A C -0.8138(9) 0.1320(9) 1.1843(7) 0.029(4) Uani 1 1 d . . . C35A C -0.8048(10) 0.0745(10) 1.2424(7) 0.038(4) Uani 1 1 d . . . H35A H -0.8501 0.0795 1.2845 0.046 Uiso 1 1 calc R . . C36A C -0.7312(10) 0.0087(9) 1.2413(6) 0.036(4) Uani 1 1 d . . . H36A H -0.7294 -0.0320 1.2820 0.043 Uiso 1 1 calc R . . N41A N -1.0622(8) 0.3091(7) 1.1879(5) 0.026(3) Uani 1 1 d . . . C41A C -0.9850(9) 0.3171(10) 1.1345(6) 0.034(4) Uani 1 1 d . . . H41A H -0.9864 0.3645 1.0977 0.041 Uiso 1 1 calc R . . C42A C -0.9034(11) 0.2600(10) 1.1301(8) 0.043(5) Uani 1 1 d . . . H42A H -0.8513 0.2683 1.0912 0.052 Uiso 1 1 calc R . . C43A C -0.8997(9) 0.1916(8) 1.1829(7) 0.026(4) Uani 1 1 d . . . C44A C -0.9771(10) 0.1844(8) 1.2370(6) 0.029(4) Uani 1 1 d . . . H44A H -0.9773 0.1385 1.2749 0.035 Uiso 1 1 calc R . . C45A C -1.0569(10) 0.2447(9) 1.2370(7) 0.033(4) Uani 1 1 d . . . H45A H -1.1099 0.2373 1.2753 0.040 Uiso 1 1 calc R . . N11B N 0.4189(9) 0.1734(8) 0.8781(6) 0.038(4) Uani 1 1 d . . . C11B C 0.4379(12) 0.2477(10) 0.8342(9) 0.050(5) Uani 1 1 d . . . H11B H 0.4979 0.2495 0.8023 0.060 Uiso 1 1 calc R . . C12B C 0.3761(10) 0.3226(10) 0.8317(8) 0.043(4) Uani 1 1 d . . . H12B H 0.3935 0.3751 0.8009 0.052 Uiso 1 1 calc R . . C13B C 0.2873(10) 0.3162(9) 0.8770(7) 0.028(4) Uani 1 1 d . . . C14B C 0.2699(10) 0.2415(9) 0.9249(7) 0.034(4) Uani 1 1 d . . . H14B H 0.2117 0.2377 0.9589 0.041 Uiso 1 1 calc R . . C15B C 0.3381(10) 0.1720(9) 0.9231(7) 0.035(4) Uani 1 1 d . . . H15B H 0.3253 0.1206 0.9564 0.043 Uiso 1 1 calc R . . C21B C 0.2119(11) 0.3946(9) 0.8771(7) 0.040(4) Uani 1 1 d . . . C22B C 0.1612(10) 0.4182(9) 0.9377(8) 0.045(4) Uani 1 1 d . . . H22B H 0.1706 0.3859 0.9801 0.053 Uiso 1 1 calc R . . C23B C 0.0960(10) 0.4895(9) 0.9369(8) 0.039(4) Uani 1 1 d . . . H23B H 0.0620 0.5083 0.9788 0.047 Uiso 1 1 calc R . . C24B C 0.0796(9) 0.5350(8) 0.8734(7) 0.029(4) Uani 1 1 d . . . C25B C 0.1335(10) 0.5066(10) 0.8142(7) 0.043(4) Uani 1 1 d . . . H25B H 0.1244 0.5364 0.7710 0.051 Uiso 1 1 calc R . . C26B C 0.1993(11) 0.4371(9) 0.8157(7) 0.043(5) Uani 1 1 d . . . H26B H 0.2359 0.4187 0.7742 0.052 Uiso 1 1 calc R . . C31B C 0.0062(11) 0.6088(10) 0.8728(7) 0.038(4) Uani 1 1 d . . . C32B C -0.0343(10) 0.6521(9) 0.9337(7) 0.038(4) Uani 1 1 d . . . H32B H -0.0114 0.6364 0.9741 0.045 Uiso 1 1 calc R . . C33B C -0.1068(10) 0.7161(10) 0.9295(8) 0.047(5) Uani 1 1 d . . . H33B H -0.1360 0.7415 0.9695 0.056 Uiso 1 1 calc R . . C34B C -0.1405(10) 0.7464(9) 0.8712(7) 0.034(4) Uiso 1 1 d . . . C35B C -0.0979(10) 0.7088(10) 0.8138(7) 0.037(4) Uani 1 1 d . . . H35B H -0.1177 0.7293 0.7724 0.044 Uiso 1 1 calc R . . C36B C -0.0271(9) 0.6417(9) 0.8149(8) 0.034(4) Uani 1 1 d . . . H36B H 0.0000 0.6172 0.7741 0.041 Uiso 1 1 calc R . . N41B N -0.3615(9) 0.9551(8) 0.8688(6) 0.038(4) Uani 1 1 d . . . C41B C -0.3560(11) 0.8941(9) 0.9234(8) 0.041(4) Uani 1 1 d . . . H41B H -0.4054 0.8985 0.9636 0.049 Uiso 1 1 calc R . . C42B C -0.2865(10) 0.8240(9) 0.9293(7) 0.035(4) Uani 1 1 d . . . H42B H -0.2899 0.7830 0.9705 0.042 Uiso 1 1 calc R . . C43B C -0.2119(11) 0.8185(10) 0.8706(8) 0.045(4) Uani 1 1 d . . . C44B C -0.2127(10) 0.8845(9) 0.8134(8) 0.039(4) Uani 1 1 d . . . H44B H -0.1623 0.8838 0.7733 0.046 Uiso 1 1 calc R . . C45B C -0.2840(13) 0.9498(9) 0.8140(8) 0.057(5) Uani 1 1 d . . . H45B H -0.2800 0.9939 0.7745 0.068 Uiso 1 1 calc R . . N11C N -0.1983(8) -0.6047(7) 1.0840(6) 0.029(3) Uiso 1 1 d . . . C11C C -0.2523(14) -0.6583(13) 1.0707(7) 0.077(7) Uani 1 1 d . . . H11C H -0.2908 -0.6944 1.1078 0.093 Uiso 1 1 calc R . . C12C C -0.2538(13) -0.6630(13) 1.0023(7) 0.072(6) Uani 1 1 d . . . H12C H -0.2942 -0.7024 0.9957 0.086 Uiso 1 1 calc R . . C13C C -0.2023(10) -0.6158(9) 0.9462(6) 0.029(4) Uani 1 1 d . . . C14C C -0.1485(11) -0.5601(11) 0.9623(7) 0.049(5) Uani 1 1 d . . . H14C H -0.1112 -0.5211 0.9267 0.059 Uiso 1 1 calc R . . C15C C -0.1483(11) -0.5605(11) 1.0307(7) 0.051(5) Uani 1 1 d . . . H15C H -0.1062 -0.5237 1.0384 0.061 Uiso 1 1 calc R . . C21C C -0.1993(12) -0.6175(11) 0.8724(8) 0.047(4) Uani 1 1 d . . . C22C C -0.2363(10) -0.6869(10) 0.8560(7) 0.041(4) Uani 1 1 d . . . H22C H -0.2645 -0.7310 0.8919 0.049 Uiso 1 1 calc R . . C23C C -0.2333(10) -0.6926(9) 0.7917(7) 0.034(4) Uani 1 1 d . . . H23C H -0.2596 -0.7406 0.7821 0.041 Uiso 1 1 calc R . . C24C C -0.1930(10) -0.6311(9) 0.7388(7) 0.035(4) Uani 1 1 d . . . C25C C -0.1625(12) -0.5578(10) 0.7531(7) 0.052(5) Uani 1 1 d . . . H25C H -0.1408 -0.5111 0.7171 0.062 Uiso 1 1 calc R . . C26C C -0.1636(13) -0.5527(13) 0.8228(8) 0.063(5) Uani 1 1 d . . . H26C H -0.1396 -0.5043 0.8335 0.076 Uiso 1 1 calc R . . C31C C -0.1948(9) -0.6311(9) 0.6646(6) 0.029(4) Uani 1 1 d . . . C32C C -0.2506(10) -0.6825(9) 0.6446(7) 0.038(4) Uiso 1 1 d . . . H32C H -0.2895 -0.7220 0.6785 0.046 Uiso 1 1 calc R . . C33C C -0.2508(11) -0.6773(10) 0.5763(7) 0.046(5) Uani 1 1 d . . . H33C H -0.2934 -0.7099 0.5647 0.055 Uiso 1 1 calc R . . C34C C -0.1907(10) -0.6260(11) 0.5247(7) 0.038(4) Uani 1 1 d . . . C35C C -0.1313(11) -0.5783(9) 0.5431(6) 0.038(4) Uani 1 1 d . . . H35C H -0.0893 -0.5429 0.5080 0.046 Uiso 1 1 calc R . . C36C C -0.1303(10) -0.5799(9) 0.6129(6) 0.033(4) Uani 1 1 d . . . H36C H -0.0875 -0.5474 0.6244 0.040 Uiso 1 1 calc R . . N41C N -0.1976(8) -0.6016(8) 0.3128(5) 0.032(3) Uani 1 1 d . . . C41C C -0.2743(10) -0.6244(9) 0.3627(6) 0.033(4) Uani 1 1 d . . . H41C H -0.3302 -0.6360 0.3518 0.039 Uiso 1 1 calc R . . C42C C -0.2700(10) -0.6306(9) 0.4320(7) 0.030(4) Uiso 1 1 d . . . H42C H -0.3254 -0.6438 0.4671 0.036 Uiso 1 1 calc R . . C43C C -0.1916(11) -0.6189(9) 0.4506(7) 0.038(4) Uani 1 1 d . . . C44C C -0.1165(9) -0.5950(9) 0.3963(6) 0.033(4) Uani 1 1 d . . . H44C H -0.0596 -0.5841 0.4061 0.040 Uiso 1 1 calc R . . C45C C -0.1197(11) -0.5862(11) 0.3287(7) 0.049(5) Uani 1 1 d . . . H45C H -0.0659 -0.5690 0.2931 0.058 Uiso 1 1 calc R . . N11D N 0.8453(9) -0.0896(8) 0.4323(6) 0.036(4) Uani 1 1 d . . . C11D C 0.8086(10) -0.0151(9) 0.4008(7) 0.034(4) Uani 1 1 d . . . H11D H 0.7596 0.0181 0.4280 0.041 Uiso 1 1 calc R . . C12D C 0.8375(9) 0.0167(10) 0.3310(7) 0.031(4) Uani 1 1 d . . . H12D H 0.8103 0.0708 0.3114 0.038 Uiso 1 1 calc R . . C13D C 0.9068(10) -0.0327(10) 0.2908(7) 0.031(4) Uiso 1 1 d . . . C14D C 0.9445(10) -0.1098(9) 0.3235(6) 0.027(4) Uani 1 1 d . . . H14D H 0.9929 -0.1452 0.2978 0.033 Uiso 1 1 calc R . . C15D C 0.9115(10) -0.1352(10) 0.3936(8) 0.036(4) Uani 1 1 d . . . H15D H 0.9382 -0.1884 0.4147 0.044 Uiso 1 1 calc R . . C21D C 0.9411(10) -0.0018(9) 0.2164(7) 0.032(4) Uani 1 1 d . . . C22D C 1.0311(11) -0.0231(10) 0.1797(7) 0.039(4) Uani 1 1 d . . . H22D H 1.0722 -0.0615 0.2030 0.047 Uiso 1 1 calc R . . C23D C 1.0651(11) 0.0087(8) 0.1102(6) 0.027(4) Uani 1 1 d . . . H23D H 1.1268 -0.0097 0.0861 0.032 Uiso 1 1 calc R . . C24D C 1.0070(11) 0.0676(9) 0.0770(7) 0.035(4) Uani 1 1 d . . . C25D C 0.9094(13) 0.0897(10) 0.1115(8) 0.051(5) Uani 1 1 d . . . H25D H 0.8675 0.1263 0.0879 0.061 Uiso 1 1 calc R . . C26D C 0.8805(12) 0.0548(9) 0.1803(7) 0.038(4) Uani 1 1 d . . . H26D H 0.8176 0.0693 0.2045 0.045 Uiso 1 1 calc R . . C31D C 1.0367(12) 0.1055(10) 0.0032(8) 0.043(5) Uani 1 1 d . . . C32D C 1.1055(10) 0.0554(10) -0.0424(7) 0.037(4) Uani 1 1 d . . . H32D H 1.1304 -0.0012 -0.0252 0.045 Uiso 1 1 calc R . . C33D C 1.1359(11) 0.0914(10) -0.1135(7) 0.045(5) Uani 1 1 d . . . H33D H 1.1779 0.0570 -0.1443 0.054 Uiso 1 1 calc R . . C34D C 1.1048(12) 0.1756(11) -0.1377(7) 0.043(5) Uani 1 1 d . . . C35D C 1.0383(11) 0.2229(11) -0.0933(7) 0.044(5) Uani 1 1 d . . . H35D H 1.0139 0.2799 -0.1099 0.053 Uiso 1 1 calc R . . C36D C 1.0075(12) 0.1863(10) -0.0244(8) 0.042(5) Uani 1 1 d . . . H36D H 0.9630 0.2207 0.0050 0.051 Uiso 1 1 calc R . . N41D N 1.2207(10) 0.2973(8) -0.3449(6) 0.043(4) Uani 1 1 d . . . C41D C 1.2684(12) 0.2385(12) -0.3107(8) 0.050(5) Uani 1 1 d . . . H41D H 1.3329 0.2254 -0.3321 0.060 Uiso 1 1 calc R . . C42D C 1.2336(12) 0.1936(11) -0.2462(7) 0.047(5) Uani 1 1 d . . . H42D H 1.2707 0.1473 -0.2256 0.056 Uiso 1 1 calc R . . C43D C 1.1422(12) 0.2185(11) -0.2121(8) 0.041(5) Uani 1 1 d . . . C44D C 1.0926(11) 0.2793(11) -0.2457(7) 0.040(5) Uani 1 1 d . . . H44D H 1.0293 0.2966 -0.2239 0.048 Uiso 1 1 calc R . . C45D C 1.1313(12) 0.3173(11) -0.3111(8) 0.051(5) Uani 1 1 d . . . H45D H 1.0933 0.3601 -0.3341 0.061 Uiso 1 1 calc R . . N11E N 0.0718(8) -0.8738(8) 1.5688(6) 0.033(3) Uiso 1 1 d . . . C11E C 0.1193(11) -0.9366(10) 1.5997(7) 0.042(5) Uani 1 1 d . . . H11E H 0.1746 -0.9636 1.5731 0.051 Uiso 1 1 calc R . . C12E C 0.0931(12) -0.9661(10) 1.6698(7) 0.045(5) Uani 1 1 d . . . H12E H 0.1318 -1.0100 1.6911 0.054 Uiso 1 1 calc R . . C13E C 0.0083(10) -0.9304(9) 1.7090(7) 0.030(4) Uani 1 1 d . . . C14E C -0.0387(12) -0.8644(11) 1.6755(9) 0.058(6) Uani 1 1 d . . . H14E H -0.0946 -0.8361 1.7003 0.070 Uiso 1 1 calc R . . C15E C -0.0062(11) -0.8364(10) 1.6036(7) 0.039(4) Uani 1 1 d . . . H15E H -0.0411 -0.7905 1.5806 0.047 Uiso 1 1 calc R . . C21E C -0.0234(10) -0.9651(9) 1.7870(7) 0.030(4) Uani 1 1 d . . . C22E C -0.0933(11) -0.9168(10) 1.8294(7) 0.041(4) Uani 1 1 d . . . H22E H -0.1197 -0.8616 1.8111 0.049 Uiso 1 1 calc R . . C23E C -0.1231(11) -0.9502(9) 1.8980(7) 0.033(4) Uani 1 1 d . . . H23E H -0.1688 -0.9164 1.9272 0.040 Uiso 1 1 calc R . . C24E C -0.0884(10) -1.0316(10) 1.9257(7) 0.031(4) Uani 1 1 d . . . C25E C -0.0181(11) -1.0805(11) 1.8831(7) 0.044(5) Uani 1 1 d . . . H25E H 0.0074 -1.1358 1.9020 0.053 Uiso 1 1 calc R . . C26E C 0.0143(10) -1.0478(9) 1.8132(7) 0.030(4) Uani 1 1 d . . . H26E H 0.0609 -1.0809 1.7840 0.036 Uiso 1 1 calc R . . C31E C -0.1212(9) -1.0735(9) 2.0019(7) 0.023(4) Uiso 1 1 d . . . C32E C -0.0595(12) -1.1266(10) 2.0357(7) 0.050(5) Uani 1 1 d . . . H32E H 0.0037 -1.1404 2.0117 0.060 Uiso 1 1 calc R . . C33E C -0.0900(10) -1.1584(9) 2.1033(7) 0.029(4) Uiso 1 1 d . . . H33E H -0.0473 -1.1943 2.1266 0.035 Uiso 1 1 calc R . . C34E C -0.1845(10) -1.1395(10) 2.1404(7) 0.031(4) Uani 1 1 d . . . C35E C -0.2419(11) -1.0883(10) 2.1036(8) 0.039(4) Uani 1 1 d . . . H35E H -0.3065 -1.0768 2.1258 0.047 Uiso 1 1 calc R . . C36E C -0.2100(12) -1.0523(10) 2.0351(8) 0.046(5) Uani 1 1 d . . . H36E H -0.2506 -1.0131 2.0120 0.055 Uiso 1 1 calc R . . N41E N -0.2789(8) -1.2382(8) 2.3535(5) 0.028(3) Uani 1 1 d . . . C41E C -0.3028(10) -1.1571(10) 2.3297(7) 0.036(4) Uani 1 1 d . . . H41E H -0.3402 -1.1193 2.3597 0.044 Uiso 1 1 calc R . . C42E C -0.2733(11) -1.1278(10) 2.2613(8) 0.040(4) Uani 1 1 d . . . H42E H -0.2934 -1.0692 2.2447 0.048 Uiso 1 1 calc R . . C43E C -0.2175(10) -1.1756(11) 2.2149(7) 0.032(4) Uani 1 1 d . . . C44E C -0.1856(10) -1.2582(10) 2.2426(7) 0.034(4) Uani 1 1 d . . . H44E H -0.1400 -1.2930 2.2142 0.041 Uiso 1 1 calc R . . C45E C -0.2202(11) -1.2905(11) 2.3121(7) 0.042(5) Uani 1 1 d . . . H45E H -0.2024 -1.3491 2.3303 0.050 Uiso 1 1 calc R . . N11F N 0.3345(8) -0.5801(9) 1.4346(5) 0.033(4) Uani 1 1 d . . . C11F C 0.3003(13) -0.5003(12) 1.4094(9) 0.078(8) Uani 1 1 d . . . H11F H 0.2581 -0.4658 1.4400 0.094 Uiso 1 1 calc R . . C12F C 0.3252(13) -0.4672(12) 1.3398(8) 0.057(6) Uani 1 1 d . . . H12F H 0.2998 -0.4104 1.3238 0.069 Uiso 1 1 calc R . . C13F C 0.3850(10) -0.5137(10) 1.2939(7) 0.033(4) Uani 1 1 d . . . C14F C 0.4174(11) -0.5949(8) 1.3203(6) 0.033(4) Uani 1 1 d . . . H14F H 0.4607 -0.6300 1.2909 0.039 Uiso 1 1 calc R . . C15F C 0.3876(11) -0.6272(11) 1.3905(7) 0.047(5) Uani 1 1 d . . . H15F H 0.4070 -0.6862 1.4067 0.056 Uiso 1 1 calc R . . C21F C 0.4164(9) -0.4787(9) 1.2197(7) 0.030(4) Uani 1 1 d . . . C22F C 0.3778(10) -0.3993(9) 1.1907(6) 0.029(4) Uani 1 1 d . . . H22F H 0.3260 -0.3685 1.2177 0.035 Uiso 1 1 calc R . . C23F C 0.4153(9) -0.3646(9) 1.1215(7) 0.027(4) Uani 1 1 d . . . H23F H 0.3913 -0.3079 1.1039 0.032 Uiso 1 1 calc R . . C24F C 0.4847(9) -0.4087(10) 1.0784(7) 0.029(4) Uani 1 1 d . . . C25F C 0.5193(10) -0.4902(9) 1.1089(6) 0.032(4) Uani 1 1 d . . . H25F H 0.5684 -0.5229 1.0813 0.038 Uiso 1 1 calc R . . C26F C 0.4872(9) -0.5233(9) 1.1737(6) 0.027(4) Uani 1 1 d . . . H26F H 0.5126 -0.5798 1.1905 0.032 Uiso 1 1 calc R . . C31F C 0.5207(10) -0.3711(11) 1.0032(6) 0.039(5) Uani 1 1 d . . . C32F C 0.6148(10) -0.3940(10) 0.9675(7) 0.037(4) Uani 1 1 d . . . H32F H 0.6562 -0.4304 0.9916 0.045 Uiso 1 1 calc R . . C33F C 0.6461(12) -0.3642(10) 0.8987(8) 0.044(5) Uani 1 1 d . . . H33F H 0.7065 -0.3847 0.8740 0.052 Uiso 1 1 calc R . . C34F C 0.5882(11) -0.3030(10) 0.8648(7) 0.039(4) Uani 1 1 d . . . C35F C 0.4961(10) -0.2779(10) 0.8984(7) 0.039(4) Uani 1 1 d . . . H35F H 0.4561 -0.2386 0.8747 0.047 Uiso 1 1 calc R . . C36F C 0.4640(10) -0.3129(9) 0.9688(7) 0.032(4) Uiso 1 1 d . . . H36F H 0.4018 -0.2959 0.9928 0.038 Uiso 1 1 calc R . . N41F N 0.7059(9) -0.1967(8) 0.6529(6) 0.038(4) Uani 1 1 d . . . C41F C 0.6300(11) -0.1550(11) 0.6946(8) 0.042(5) Uani 1 1 d . . . H41F H 0.6034 -0.1004 0.6753 0.050 Uiso 1 1 calc R . . C42F C 0.5914(11) -0.1876(10) 0.7613(7) 0.035(4) Uani 1 1 d . . . H42F H 0.5403 -0.1555 0.7878 0.042 Uiso 1 1 calc R . . C43F C 0.6273(10) -0.2681(10) 0.7904(7) 0.032(4) Uani 1 1 d . . . C44F C 0.6986(10) -0.3155(10) 0.7461(7) 0.030(4) Uani 1 1 d . . . H44F H 0.7189 -0.3745 0.7615 0.036 Uiso 1 1 calc R . . C45F C 0.7370(10) -0.2753(10) 0.6814(6) 0.031(4) Uani 1 1 d . . . H45F H 0.7898 -0.3052 0.6546 0.038 Uiso 1 1 calc R . . N11G N 0.5935(9) -0.3548(8) 0.5766(6) 0.033(3) Uani 1 1 d . . . C11G C 0.5177(10) -0.3073(11) 0.6161(7) 0.039(4) Uani 1 1 d . . . H11G H 0.4897 -0.2539 0.5961 0.046 Uiso 1 1 calc R . . C12G C 0.4850(11) -0.3412(10) 0.6854(7) 0.036(4) Uani 1 1 d . . . H12G H 0.4358 -0.3090 0.7134 0.044 Uiso 1 1 calc R . . C13G C 0.5232(11) -0.4221(11) 0.7150(7) 0.039(4) Uani 1 1 d . . . C14G C 0.5985(11) -0.4628(11) 0.6716(7) 0.039(4) Uani 1 1 d . . . H14G H 0.6286 -0.5159 0.6902 0.047 Uiso 1 1 calc R . . C15G C 0.6316(11) -0.4298(11) 0.6030(7) 0.043(5) Uani 1 1 d . . . H15G H 0.6816 -0.4611 0.5749 0.051 Uiso 1 1 calc R . . C21G C 0.4908(12) -0.4592(11) 0.7890(7) 0.041(5) Uani 1 1 d . . . C22G C 0.5479(11) -0.5120(11) 0.8235(7) 0.046(5) Uani 1 1 d . . . H22G H 0.6124 -0.5238 0.8015 0.055 Uiso 1 1 calc R . . C23G C 0.5132(12) -0.5488(13) 0.8903(8) 0.055(5) Uani 1 1 d . . . H23G H 0.5540 -0.5908 0.9113 0.066 Uiso 1 1 calc R . . C24G C 0.4256(11) -0.5304(11) 0.9293(7) 0.038(4) Uani 1 1 d . . . C25G C 0.3678(12) -0.4743(11) 0.8948(8) 0.050(5) Uani 1 1 d . . . H25G H 0.3047 -0.4607 0.9192 0.060 Uiso 1 1 calc R . . C26G C 0.3978(12) -0.4339(9) 0.8218(8) 0.042(5) Uani 1 1 d . . . H26G H 0.3573 -0.3940 0.7990 0.051 Uiso 1 1 calc R . . C31G C 0.3852(11) -0.5658(10) 0.9992(8) 0.037(4) Uani 1 1 d . . . C32G C 0.3195(11) -0.5229(10) 1.0439(8) 0.043(5) Uani 1 1 d . . . H32G H 0.2966 -0.4649 1.0282 0.051 Uiso 1 1 calc R . . C33G C 0.2843(10) -0.5596(10) 1.1114(7) 0.031(4) Uani 1 1 d . . . H33G H 0.2343 -0.5280 1.1394 0.038 Uiso 1 1 calc R . . C34G C 0.3184(11) -0.6392(11) 1.1394(8) 0.042(4) Uiso 1 1 d . . . C35G C 0.3837(10) -0.6842(10) 1.0951(7) 0.031(4) Uani 1 1 d . . . H35G H 0.4078 -0.7412 1.1121 0.037 Uiso 1 1 calc R . . C36G C 0.4168(11) -0.6504(11) 1.0260(7) 0.049(5) Uani 1 1 d . . . H36G H 0.4612 -0.6849 0.9966 0.058 Uiso 1 1 calc R . . N41G N 0.1981(8) -0.7613(8) 1.3483(6) 0.031(3) Uani 1 1 d . . . C41G C 0.2849(11) -0.7845(10) 1.3147(7) 0.043(5) Uani 1 1 d . . . H41G H 0.3197 -0.8311 1.3370 0.051 Uiso 1 1 calc R . . C42G C 0.3291(11) -0.7444(11) 1.2475(8) 0.050(5) Uani 1 1 d . . . H42G H 0.3928 -0.7622 1.2272 0.060 Uiso 1 1 calc R . . C43G C 0.2803(12) -0.6798(11) 1.2115(8) 0.038(4) Uani 1 1 d . . . C44G C 0.1919(12) -0.6547(11) 1.2478(8) 0.047(5) Uani 1 1 d . . . H44G H 0.1543 -0.6107 1.2256 0.057 Uiso 1 1 calc R . . C45G C 0.1545(12) -0.6910(11) 1.3162(8) 0.047(5) Uani 1 1 d . . . H45G H 0.0967 -0.6653 1.3408 0.057 Uiso 1 1 calc R . . N1A N 0.5888(8) -0.0871(7) 0.5164(6) 0.055(5) Uani 1 1 d D . . O3A O 0.6411(7) -0.1538(6) 0.5027(5) 0.043(3) Uani 1 1 d D . . O2A O 0.6157(8) -0.0329(7) 0.5441(5) 0.059(4) Uani 1 1 d D . . O1A O 0.5095(8) -0.0766(8) 0.5039(6) 0.079(4) Uani 1 1 d D . . N1B N 0.5627(9) -0.4630(8) 0.4332(5) 0.053(4) Uani 1 1 d D . . O3B O 0.6112(7) -0.4010(6) 0.4015(5) 0.049(3) Uani 1 1 d D . . O2B O 0.5446(10) -0.4759(8) 0.4968(5) 0.086(5) Uani 1 1 d D . . O1B O 0.5320(8) -0.5112(8) 0.4042(6) 0.070(4) Uani 1 1 d D . . N1C N 0.8282(8) -0.3470(7) 0.4924(6) 0.037(4) Uani 1 1 d D . . O3C O 0.7794(7) -0.2790(6) 0.5074(5) 0.042(3) Uani 1 1 d D . . O2C O 0.7991(7) -0.3947(6) 0.4617(5) 0.045(3) Uani 1 1 d D . . O1C O 0.9048(7) -0.3647(8) 0.5078(6) 0.072(4) Uani 1 1 d D . . N1D N 0.2298(8) -0.9911(8) 1.4279(6) 0.059(5) Uani 1 1 d D . . O3D O 0.2578(8) -0.9322(7) 1.4504(5) 0.061(4) Uani 1 1 d D . . O2D O 0.2768(11) -1.0599(8) 1.4190(7) 0.108(6) Uani 1 1 d D . . O1D O 0.1475(8) -0.9771(8) 1.4208(6) 0.077(4) Uani 1 1 d D . . N1E N -0.0752(8) -0.8444(7) 1.4343(6) 0.041(4) Uani 1 1 d D . . O3E O -0.0648(8) -0.8960(8) 1.4858(5) 0.073(4) Uani 1 1 d D . . O2E O -0.1498(7) -0.8314(7) 1.4161(6) 0.063(4) Uani 1 1 d D . . O1E O -0.0066(8) -0.8031(8) 1.3981(6) 0.072(4) Uani 1 1 d D . . N1F N 0.1265(8) -0.6668(7) 1.5005(5) 0.039(3) Uani 1 1 d D . . O3F O 0.0632(6) -0.6823(6) 1.4745(4) 0.038(3) Uani 1 1 d D . . O2F O 0.1214(6) -0.5998(6) 1.5262(5) 0.044(3) Uani 1 1 d D . . O1F O 0.1925(6) -0.7239(7) 1.5026(5) 0.040(3) Uani 1 1 d D . . N1G N 0.0010(11) -0.4583(11) 1.1390(6) 0.085(6) Uani 1 1 d D . . O1G O -0.0716(11) -0.4846(10) 1.1367(14) 0.226(15) Uani 1 1 d D . . O2G O 0.0389(19) -0.411(2) 1.0893(11) 0.31(2) Uani 1 1 d D . . O3G O 0.0300(19) -0.4910(15) 1.1901(9) 0.260(16) Uani 1 1 d D . . N1H N -0.3417(8) -0.7312(7) 1.2553(6) 0.048(4) Uani 1 1 d D . . O3H O -0.4168(8) -0.7644(8) 1.2868(6) 0.085(5) Uani 1 1 d D . . O2H O -0.2680(7) -0.7785(7) 1.2478(6) 0.076(4) Uani 1 1 d D . . O1H O -0.3423(6) -0.6517(6) 1.2324(4) 0.035(3) Uani 1 1 d D . . N1I N 0.5559(12) 0.1177(11) 0.7174(6) 0.097(8) Uani 1 1 d D . . O3I O 0.6094(8) 0.1295(8) 0.7514(7) 0.089(5) Uani 1 1 d D . . O2I O 0.4924(17) 0.0698(18) 0.7455(10) 0.254(17) Uani 1 1 d D . . O1I O 0.5693(17) 0.1530(15) 0.6576(7) 0.224(13) Uani 1 1 d D . . N1J N 0.6097(9) 0.1326(8) 0.9524(6) 0.058(5) Uani 1 1 d D . . O3J O 0.6345(7) 0.1520(7) 0.8890(5) 0.057(3) Uani 1 1 d D . . O2J O 0.5498(8) 0.0797(7) 0.9817(5) 0.062(3) Uani 1 1 d D . . O1J O 0.6474(12) 0.1643(10) 0.9886(7) 0.120(6) Uani 1 1 d D . . N1K N 0.3741(11) -0.0620(10) 0.9254(8) 0.096(7) Uani 1 1 d D . . O3K O 0.4138(7) -0.0302(7) 0.9608(5) 0.062(3) Uani 1 1 d D . . O2K O 0.4082(11) -0.0503(11) 0.8623(7) 0.121(7) Uani 1 1 d D . . O1K O 0.3115(12) -0.1122(11) 0.9520(10) 0.173(11) Uani 1 1 d D . . N1L N 2.0257(9) 1.6119(8) -1.3703(6) 0.051(4) Uani 1 1 d D . . O3L O 1.9458(8) 1.6424(9) -1.3460(6) 0.088(5) Uani 1 1 d D . . O2L O 2.0581(9) 1.5390(7) -1.3485(5) 0.072(4) Uani 1 1 d D . . O1L O 2.0741(9) 1.6560(8) -1.4231(6) 0.089(4) Uani 1 1 d D . . O1M O 0.5041(7) -0.2263(8) 0.4494(5) 0.061(4) Uani 1 1 d . . . C1M C 0.4228(13) -0.2494(13) 0.4405(9) 0.081(7) Uani 1 1 d . . . H1M1 H 0.4370 -0.2804 0.4008 0.122 Uiso 1 1 calc R . . H1M2 H 0.3810 -0.1965 0.4323 0.122 Uiso 1 1 calc R . . H1M3 H 0.3915 -0.2881 0.4818 0.122 Uiso 1 1 calc R . . O2M O 0.8096(8) -0.0039(7) 0.5653(5) 0.061(4) Uani 1 1 d . . . C2M C 0.769(2) 0.0378(19) 0.6197(12) 0.24(2) Uani 1 1 d . . . H2M1 H 0.7022 0.0273 0.6355 0.358 Uiso 1 1 calc R . . H2M2 H 0.7763 0.1010 0.6058 0.358 Uiso 1 1 calc R . . H2M3 H 0.8007 0.0152 0.6571 0.358 Uiso 1 1 calc R . . C3M C 1.0010(14) -0.1380(14) 0.5480(10) 0.091(7) Uani 1 1 d . . . H3M1 H 0.9839 -0.0799 0.5241 0.137 Uiso 1 1 calc R . . H3M2 H 1.0530 -0.1674 0.5172 0.137 Uiso 1 1 calc R . . H3M3 H 1.0207 -0.1315 0.5891 0.137 Uiso 1 1 calc R . . O3M O 0.9237(8) -0.1878(8) 0.5672(6) 0.075(4) Uani 1 1 d . . . C4M C 0.2863(13) -0.4338(16) 1.5855(14) 0.134(11) Uani 1 1 d . . . H4M1 H 0.2961 -0.4398 1.6319 0.201 Uiso 1 1 calc R . . H4M2 H 0.2503 -0.3779 1.5750 0.201 Uiso 1 1 calc R . . H4M3 H 0.3477 -0.4352 1.5520 0.201 Uiso 1 1 calc R . . O4M O 0.2383(7) -0.5002(7) 1.5821(5) 0.050(3) Uani 1 1 d . . . O5M O 0.4305(8) -0.6069(7) 1.5640(5) 0.056(3) Uani 1 1 d . . . C5M C 0.4594(17) -0.6207(15) 1.6280(10) 0.121(10) Uani 1 1 d . . . H5M1 H 0.4310 -0.5728 1.6538 0.181 Uiso 1 1 calc R . . H5M2 H 0.5285 -0.6220 1.6182 0.181 Uiso 1 1 calc R . . H5M3 H 0.4385 -0.6768 1.6554 0.181 Uiso 1 1 calc R . . O6M O 0.3908(7) -0.7615(7) 1.5340(5) 0.044(3) Uani 1 1 d . . . C6M C 0.3662(13) -0.8499(13) 1.5354(9) 0.086(7) Uani 1 1 d . . . H6M1 H 0.2998 -0.8558 1.5599 0.129 Uiso 1 1 calc R . . H6M2 H 0.4066 -0.8927 1.5590 0.129 Uiso 1 1 calc R . . H6M3 H 0.3756 -0.8608 1.4882 0.129 Uiso 1 1 calc R . . O7M O 0.5705(8) 0.2104(9) 0.5241(7) 0.087(4) Uani 1 1 d . . . C7M C 0.6057(14) 0.1679(12) 0.4663(11) 0.087(7) Uani 1 1 d . . . H7M1 H 0.6585 0.1988 0.4349 0.130 Uiso 1 1 calc R . . H7M2 H 0.5554 0.1684 0.4426 0.130 Uiso 1 1 calc R . . H7M3 H 0.6276 0.1070 0.4811 0.130 Uiso 1 1 calc R . . O8M O -0.4195(18) -0.8219(15) 1.1310(12) 0.202(10) Uani 1 1 d . . . C8M C -0.409(2) -0.8971(13) 1.1635(13) 0.166(17) Uani 1 1 d . . . H8M1 H -0.4022 -0.8927 1.2095 0.249 Uiso 1 1 calc R . . H8M2 H -0.3514 -0.9280 1.1389 0.249 Uiso 1 1 calc R . . H8M3 H -0.4635 -0.9297 1.1679 0.249 Uiso 1 1 calc R . . O9M O 0.6035(10) 0.0541(11) 0.3348(8) 0.113(5) Uani 1 1 d . . . C9M C 0.4982(13) 0.0439(14) 0.3528(10) 0.091(7) Uani 1 1 d . . . H9M1 H 0.4840 -0.0101 0.3859 0.137 Uiso 1 1 calc R . . H9M2 H 0.4784 0.0407 0.3110 0.137 Uiso 1 1 calc R . . H9M3 H 0.4640 0.0946 0.3732 0.137 Uiso 1 1 calc R . . O1W O 0.1776(13) -0.284(2) 1.0098(11) 0.264(15) Uani 1 1 d . . . C101 C 0.0951(15) -0.3417(13) 1.3321(13) 0.100(9) Uani 1 1 d D . . C102 C 0.1420(13) -0.2836(13) 1.2768(11) 0.101(11) Uani 1 1 d D . . C103 C 0.2014(15) -0.2236(14) 1.2800(15) 0.18(2) Uani 1 1 d D . . H103 H 0.2350 -0.1901 1.2389 0.214 Uiso 1 1 calc R . . C104 C 0.2120(15) -0.2121(14) 1.3407(14) 0.148(15) Uani 1 1 d D . . H104 H 0.2487 -0.1689 1.3464 0.178 Uiso 1 1 calc R . . C105 C 0.152(2) -0.2842(16) 1.4072(10) 0.18(2) Uani 1 1 d D . . H105 H 0.1477 -0.2822 1.4542 0.213 Uiso 1 1 calc R . . C106 C 0.1186(14) -0.3334(18) 1.3901(13) 0.135(15) Uani 1 1 d D . . H106 H 0.1024 -0.3824 1.4253 0.163 Uiso 1 1 calc R . . C107 C 0.0418(18) -0.4118(14) 1.3360(15) 0.168(15) Uani 1 1 d D . . H10A H 0.0179 -0.4373 1.3844 0.251 Uiso 1 1 calc R . . H10B H 0.0816 -0.4567 1.3113 0.251 Uiso 1 1 calc R . . H10C H -0.0115 -0.3907 1.3152 0.251 Uiso 1 1 calc R . . C108 C 0.1326(19) -0.294(2) 1.2111(14) 0.200(19) Uani 1 1 d D . . H10D H 0.1689 -0.2510 1.1756 0.300 Uiso 1 1 calc R . . H10E H 0.0658 -0.2845 1.2100 0.300 Uiso 1 1 calc R . . H10F H 0.1566 -0.3536 1.2024 0.300 Uiso 1 1 calc R . . C201 C 0.3036(18) -0.1255(15) 0.6900(18) 0.25(3) Uani 1 1 d D . . C202 C 0.2504(16) -0.1862(13) 0.7390(15) 0.19(3) Uani 1 1 d D . . C203 C 0.1857(18) -0.234(2) 0.7259(11) 0.18(2) Uani 1 1 d D . . H203 H 0.1487 -0.2715 0.7629 0.221 Uiso 1 1 calc R . . C204 C 0.1742(18) -0.2290(18) 0.6635(15) 0.165(15) Uani 1 1 d D . . H204 H 0.1263 -0.2559 0.6526 0.198 Uiso 1 1 calc R . . C205 C 0.257(2) -0.1672(19) 0.6039(12) 0.22(3) Uani 1 1 d D . . H205 H 0.2694 -0.1673 0.5558 0.261 Uiso 1 1 calc R . . C206 C 0.294(2) -0.128(2) 0.6266(17) 0.31(5) Uani 1 1 d D . . H206 H 0.3277 -0.0841 0.5930 0.377 Uiso 1 1 calc R . . C207 C 0.3676(15) -0.0685(16) 0.6921(18) 0.22(2) Uani 1 1 d D . . H20A H 0.3901 -0.0349 0.6461 0.331 Uiso 1 1 calc R . . H20B H 0.4213 -0.1020 0.7074 0.331 Uiso 1 1 calc R . . H20C H 0.3369 -0.0279 0.7243 0.331 Uiso 1 1 calc R . . C208 C 0.252(3) -0.189(3) 0.8091(17) 0.42(6) Uani 1 1 d D . . H20D H 0.2124 -0.2347 0.8383 0.629 Uiso 1 1 calc R . . H20E H 0.2283 -0.1320 0.8231 0.629 Uiso 1 1 calc R . . H20F H 0.3173 -0.2029 0.8138 0.629 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0450(8) 0.0519(8) 0.0162(6) 0.0027(5) -0.0024(6) -0.0104(6) Cd2 0.0499(9) 0.0516(8) 0.0164(6) 0.0033(5) -0.0050(6) -0.0124(7) Cd3 0.0416(8) 0.0379(7) 0.0201(6) -0.0114(5) -0.0155(5) 0.0142(6) Cd4 0.0424(8) 0.0430(7) 0.0179(6) 0.0041(5) -0.0008(5) -0.0090(6) Cd5 0.0456(8) 0.0393(8) 0.0458(7) -0.0114(6) -0.0179(6) 0.0091(6) Cd6 0.0413(8) 0.0403(7) 0.0162(6) 0.0015(5) -0.0011(5) -0.0108(6) N11A 0.041(8) 0.010(6) 0.022(6) 0.005(5) -0.007(6) -0.012(6) C11A 0.048(11) 0.040(10) 0.026(9) -0.005(7) -0.019(8) 0.013(9) C12A 0.042(10) 0.038(10) 0.034(9) 0.004(7) -0.018(8) 0.011(9) C14A 0.023(8) 0.028(9) 0.027(8) -0.015(6) -0.001(7) -0.005(7) C21A 0.023(9) 0.037(10) 0.020(8) 0.006(7) -0.002(7) -0.010(7) C22A 0.026(9) 0.037(10) 0.056(11) 0.007(8) -0.024(8) -0.007(8) C23A 0.029(10) 0.027(9) 0.070(12) 0.000(8) -0.020(9) 0.008(8) C24A 0.018(9) 0.015(8) 0.058(11) 0.005(7) -0.005(8) 0.013(7) C25A 0.013(9) 0.034(10) 0.061(12) 0.022(8) -0.012(8) -0.007(8) C26A 0.042(11) 0.018(9) 0.054(11) 0.016(8) 0.015(9) 0.006(8) C31A 0.033(10) 0.026(9) 0.028(8) 0.003(7) -0.006(7) -0.009(7) C32A 0.041(10) 0.026(9) 0.044(10) -0.018(8) 0.009(8) -0.009(8) C33A 0.027(9) 0.046(11) 0.039(10) -0.001(8) -0.015(8) 0.004(8) C34A 0.021(9) 0.021(9) 0.041(10) 0.010(7) -0.010(8) 0.004(7) C35A 0.026(9) 0.054(11) 0.040(9) -0.021(8) -0.013(8) 0.014(8) C36A 0.050(11) 0.039(10) 0.020(8) 0.002(7) -0.023(7) 0.009(8) N41A 0.046(9) 0.015(7) 0.018(6) 0.004(5) -0.022(6) 0.007(6) C41A 0.028(9) 0.053(11) 0.011(7) -0.001(7) 0.002(7) 0.021(8) C42A 0.042(11) 0.037(11) 0.056(11) -0.022(9) -0.010(9) 0.000(9) C43A 0.025(9) 0.020(9) 0.032(9) -0.007(7) -0.007(7) 0.013(7) C44A 0.044(10) 0.015(8) 0.028(8) 0.011(6) -0.018(8) 0.002(7) C45A 0.041(10) 0.031(9) 0.038(9) -0.011(7) -0.029(8) 0.008(8) N11B 0.057(10) 0.022(8) 0.033(8) -0.003(6) -0.011(7) 0.003(7) C11B 0.045(12) 0.045(12) 0.074(14) -0.025(11) -0.027(10) -0.001(10) C12B 0.034(11) 0.031(10) 0.068(12) 0.004(8) -0.016(9) -0.023(9) C13B 0.027(10) 0.028(10) 0.034(9) -0.011(7) -0.016(8) 0.004(8) C14B 0.025(9) 0.034(10) 0.046(10) -0.009(8) -0.007(8) -0.010(8) C15B 0.044(11) 0.027(9) 0.036(9) -0.007(7) -0.018(8) 0.012(9) C21B 0.065(13) 0.020(9) 0.035(10) -0.010(7) -0.009(9) 0.001(9) C22B 0.051(11) 0.021(9) 0.056(11) 0.020(8) -0.022(9) -0.002(8) C23B 0.033(10) 0.038(10) 0.047(10) -0.004(8) -0.006(8) -0.017(8) C24B 0.018(9) 0.015(8) 0.052(10) -0.009(7) -0.005(8) 0.004(7) C25B 0.029(10) 0.070(13) 0.029(9) 0.001(8) -0.017(8) 0.003(9) C26B 0.067(13) 0.030(10) 0.028(9) -0.008(8) -0.010(9) 0.011(9) C31B 0.045(11) 0.044(11) 0.028(9) 0.009(8) -0.011(8) -0.035(9) C32B 0.055(11) 0.022(9) 0.036(9) 0.007(7) -0.014(8) -0.017(8) C33B 0.038(10) 0.045(11) 0.049(10) 0.008(8) -0.006(9) 0.000(9) C35B 0.033(10) 0.055(11) 0.021(8) -0.004(7) -0.004(7) -0.012(9) C36B 0.011(8) 0.029(9) 0.058(11) -0.009(8) -0.002(8) 0.004(7) N41B 0.050(9) 0.035(8) 0.036(8) 0.010(7) -0.032(7) -0.008(7) C41B 0.042(11) 0.035(10) 0.048(10) -0.006(8) -0.012(9) -0.014(9) C42B 0.040(10) 0.028(9) 0.040(9) -0.011(7) -0.008(8) -0.004(8) C43B 0.045(11) 0.046(12) 0.051(11) -0.018(9) -0.015(9) -0.010(9) C44B 0.029(10) 0.031(10) 0.048(11) -0.001(8) -0.005(8) 0.008(8) C45B 0.105(17) 0.011(9) 0.057(12) 0.014(8) -0.038(12) -0.002(10) C11C 0.112(17) 0.112(17) 0.002(7) -0.009(9) 0.004(9) -0.024(14) C12C 0.100(16) 0.106(16) 0.018(9) 0.007(9) -0.024(10) -0.042(13) C13C 0.039(10) 0.019(8) 0.024(8) -0.004(6) 0.002(7) -0.004(7) C14C 0.058(12) 0.073(13) 0.011(7) 0.005(8) 0.007(8) -0.038(11) C15C 0.056(12) 0.072(13) 0.022(8) 0.004(8) -0.006(8) -0.015(10) C21C 0.066(13) 0.049(12) 0.036(10) -0.014(9) -0.015(9) -0.027(10) C22C 0.043(11) 0.045(11) 0.028(9) 0.008(8) -0.007(8) -0.010(9) C23C 0.058(11) 0.019(8) 0.034(9) -0.004(7) -0.023(8) -0.012(8) C24C 0.041(10) 0.032(10) 0.037(9) -0.023(8) -0.015(8) 0.010(8) C25C 0.090(14) 0.053(12) 0.007(7) 0.008(7) 0.001(8) -0.034(10) C26C 0.076(14) 0.083(15) 0.040(10) -0.008(10) -0.017(10) -0.038(12) C31C 0.024(9) 0.037(9) 0.016(7) 0.000(6) 0.013(7) -0.003(7) C33C 0.048(11) 0.073(13) 0.023(8) -0.009(8) -0.019(8) -0.001(10) C34C 0.026(10) 0.074(13) 0.019(8) -0.020(8) -0.009(7) 0.003(9) C35C 0.053(11) 0.052(11) 0.005(7) 0.009(6) 0.002(7) -0.027(9) C36C 0.040(10) 0.039(9) 0.027(8) -0.002(7) -0.026(7) 0.004(8) N41C 0.030(8) 0.061(9) 0.010(6) -0.010(6) -0.012(6) 0.001(7) C41C 0.025(9) 0.053(10) 0.023(8) -0.020(7) -0.002(7) 0.003(8) C43C 0.065(12) 0.024(9) 0.024(8) -0.012(7) -0.013(8) 0.022(9) C44C 0.012(8) 0.058(11) 0.020(8) 0.005(7) 0.005(7) -0.003(7) C45C 0.043(11) 0.081(13) 0.018(8) -0.020(8) 0.007(8) -0.001(10) N11D 0.044(9) 0.041(9) 0.020(7) -0.002(6) -0.003(7) -0.004(7) C11D 0.032(10) 0.035(10) 0.024(9) 0.004(8) -0.001(8) 0.012(8) C12D 0.010(8) 0.042(10) 0.031(9) 0.013(8) -0.002(7) 0.009(7) C14D 0.043(10) 0.028(9) 0.009(7) -0.001(6) -0.001(7) -0.011(8) C15D 0.028(10) 0.043(11) 0.041(11) -0.012(8) -0.015(8) 0.010(8) C21D 0.026(10) 0.035(10) 0.030(9) -0.009(7) -0.002(8) 0.012(8) C22D 0.037(11) 0.048(11) 0.025(9) -0.004(8) 0.002(8) -0.007(9) C23D 0.048(11) 0.021(9) 0.012(8) -0.003(6) -0.007(8) -0.005(8) C24D 0.040(11) 0.026(10) 0.038(11) -0.003(8) -0.008(9) -0.011(9) C25D 0.087(16) 0.036(11) 0.025(10) 0.008(8) -0.015(10) 0.001(10) C26D 0.063(12) 0.029(10) 0.020(9) -0.013(7) -0.008(9) 0.008(9) C31D 0.068(14) 0.035(11) 0.036(11) 0.013(8) -0.033(10) -0.025(10) C32D 0.038(11) 0.051(11) 0.024(9) -0.006(8) 0.003(8) -0.033(9) C33D 0.061(13) 0.046(11) 0.023(9) -0.013(8) 0.003(9) -0.004(10) C34D 0.052(12) 0.048(12) 0.017(8) -0.005(8) 0.016(8) -0.013(10) C35D 0.064(13) 0.049(11) 0.020(9) 0.010(8) -0.009(9) -0.027(10) C36D 0.056(12) 0.047(12) 0.022(9) -0.002(8) -0.005(9) -0.013(10) N41D 0.068(11) 0.044(10) 0.013(7) 0.005(7) -0.001(8) -0.021(9) C41D 0.041(12) 0.082(15) 0.024(10) -0.014(10) -0.004(9) 0.005(11) C42D 0.059(14) 0.067(14) 0.013(9) -0.004(9) -0.006(9) -0.008(11) C43D 0.043(12) 0.056(13) 0.027(10) 0.002(9) -0.007(9) -0.030(10) C44D 0.034(11) 0.072(13) 0.016(9) -0.001(9) -0.014(8) -0.005(10) C45D 0.059(14) 0.066(13) 0.027(10) -0.021(9) -0.010(10) 0.021(11) C11E 0.040(11) 0.056(12) 0.020(9) -0.004(8) 0.008(8) 0.000(9) C12E 0.061(13) 0.042(11) 0.024(9) 0.006(8) -0.007(9) 0.005(10) C13E 0.040(11) 0.023(9) 0.026(9) -0.005(7) -0.001(8) -0.014(8) C14E 0.051(13) 0.044(12) 0.065(14) -0.015(10) 0.017(11) -0.004(10) C15E 0.058(12) 0.039(10) 0.016(8) 0.008(7) -0.013(8) 0.003(9) C21E 0.049(11) 0.029(10) 0.020(8) 0.000(7) -0.016(8) -0.023(9) C22E 0.062(13) 0.035(10) 0.035(10) -0.007(8) -0.022(9) -0.015(9) C23E 0.054(11) 0.018(9) 0.035(10) -0.009(7) -0.024(9) 0.005(8) C24E 0.027(10) 0.057(12) 0.017(8) -0.006(8) -0.013(7) -0.014(9) C25E 0.051(12) 0.062(13) 0.014(8) 0.014(8) -0.007(8) -0.012(10) C26E 0.029(10) 0.038(10) 0.020(8) -0.006(7) 0.001(7) -0.005(8) C32E 0.074(13) 0.062(12) 0.009(8) -0.004(8) 0.005(8) -0.028(11) C34E 0.034(10) 0.044(10) 0.014(8) -0.002(7) -0.005(7) -0.010(8) C35E 0.032(10) 0.053(12) 0.032(10) 0.009(8) -0.014(8) -0.012(9) C36E 0.054(13) 0.031(10) 0.047(12) 0.005(8) -0.006(10) -0.008(9) N41E 0.021(8) 0.051(9) 0.010(6) 0.002(6) 0.007(6) -0.021(7) C41E 0.048(11) 0.043(11) 0.020(8) 0.001(7) -0.016(8) 0.000(9) C42E 0.056(12) 0.033(10) 0.038(10) -0.005(8) -0.017(9) -0.016(9) C43E 0.029(10) 0.057(12) 0.014(8) -0.016(8) -0.002(7) -0.009(9) C44E 0.034(10) 0.043(11) 0.020(9) -0.003(8) 0.002(8) -0.001(9) C45E 0.044(11) 0.056(12) 0.015(9) 0.005(8) 0.006(8) -0.006(9) N11F 0.022(8) 0.069(10) 0.010(6) -0.011(7) -0.003(6) -0.001(7) C11F 0.080(16) 0.077(16) 0.038(12) 0.011(11) 0.021(11) 0.038(13) C12F 0.077(14) 0.062(13) 0.027(10) -0.012(9) -0.012(10) 0.023(11) C13F 0.035(10) 0.048(11) 0.016(8) -0.001(7) -0.005(7) -0.007(8) C14F 0.061(11) 0.010(8) 0.017(8) -0.001(6) 0.008(8) -0.005(8) C15F 0.044(11) 0.069(13) 0.022(9) 0.006(9) -0.014(9) 0.009(10) C21F 0.025(9) 0.040(10) 0.024(8) 0.005(7) -0.009(7) 0.000(8) C22F 0.041(10) 0.042(10) 0.002(7) -0.002(6) 0.000(7) -0.003(8) C23F 0.016(9) 0.030(9) 0.037(9) -0.003(7) -0.013(7) 0.003(7) C24F 0.009(8) 0.054(11) 0.026(9) -0.004(8) 0.001(7) -0.020(8) C25F 0.040(10) 0.041(10) 0.011(8) -0.003(7) -0.002(7) 0.001(8) C26F 0.028(9) 0.027(9) 0.014(8) 0.008(6) 0.007(7) 0.001(7) C31F 0.035(10) 0.084(13) 0.002(7) -0.005(7) 0.002(7) -0.039(10) C32F 0.029(10) 0.068(13) 0.008(8) 0.012(8) -0.002(7) -0.012(9) C33F 0.048(12) 0.049(12) 0.030(10) -0.010(9) 0.007(9) -0.020(10) C34F 0.054(12) 0.041(11) 0.016(9) 0.015(7) -0.004(8) -0.018(9) C35F 0.037(10) 0.054(11) 0.019(8) 0.002(7) -0.003(7) 0.006(9) N41F 0.047(10) 0.041(9) 0.037(9) -0.010(7) -0.015(7) -0.024(8) C41F 0.044(12) 0.047(12) 0.042(11) -0.017(9) -0.015(9) -0.009(9) C42F 0.053(12) 0.042(11) 0.012(8) -0.001(7) -0.004(8) -0.031(9) C43F 0.037(10) 0.039(10) 0.017(9) 0.023(7) -0.012(8) -0.022(8) C44F 0.033(10) 0.044(11) 0.013(8) -0.003(7) -0.004(7) -0.012(8) C45F 0.028(10) 0.057(12) 0.008(8) 0.002(7) -0.004(7) -0.010(9) N11G 0.051(9) 0.025(8) 0.024(7) -0.001(6) -0.008(7) -0.017(7) C11G 0.038(11) 0.054(12) 0.031(10) -0.009(9) -0.008(8) -0.028(9) C12G 0.039(11) 0.041(11) 0.033(10) -0.022(8) 0.005(8) -0.027(9) C13G 0.038(11) 0.057(12) 0.025(9) -0.021(8) -0.006(8) 0.004(9) C14G 0.052(12) 0.056(12) 0.013(8) -0.001(8) -0.007(8) -0.025(10) C15G 0.052(12) 0.057(13) 0.016(9) -0.004(8) 0.002(8) -0.013(10) C21G 0.049(12) 0.056(12) 0.013(9) -0.010(8) 0.016(9) -0.029(10) C22G 0.019(10) 0.083(14) 0.029(10) 0.011(9) -0.005(8) -0.010(10) C23G 0.044(13) 0.097(16) 0.027(10) -0.001(10) -0.013(9) -0.016(11) C24G 0.029(11) 0.064(12) 0.019(9) 0.010(8) -0.009(8) -0.022(9) C25G 0.050(13) 0.064(13) 0.034(11) -0.018(10) 0.017(10) -0.041(11) C26G 0.075(14) 0.019(9) 0.044(11) 0.006(8) -0.037(10) -0.016(9) C31G 0.032(11) 0.044(12) 0.031(10) 0.000(9) -0.004(9) -0.009(9) C32G 0.062(13) 0.021(9) 0.044(11) 0.008(8) -0.014(10) -0.015(9) C33G 0.031(10) 0.042(11) 0.023(9) -0.012(8) -0.001(8) -0.012(8) C35G 0.036(10) 0.036(10) 0.018(8) -0.012(7) 0.001(8) -0.003(8) C36G 0.048(12) 0.066(13) 0.015(9) -0.003(8) 0.017(8) 0.003(10) N41G 0.018(8) 0.050(9) 0.029(8) -0.011(7) -0.012(7) 0.000(7) C41G 0.049(12) 0.054(12) 0.022(9) 0.017(8) -0.020(9) 0.001(10) C42G 0.036(11) 0.074(14) 0.030(11) -0.007(10) 0.011(9) -0.010(10) C43G 0.042(12) 0.055(12) 0.025(10) -0.002(9) -0.013(9) -0.031(10) C44G 0.051(13) 0.062(13) 0.031(11) 0.024(9) -0.023(10) -0.034(11) C45G 0.052(13) 0.047(12) 0.033(11) -0.012(9) 0.008(10) 0.002(10) N1A 0.059(12) 0.030(10) 0.046(10) 0.014(7) 0.022(9) 0.003(10) O3A 0.044(7) 0.040(7) 0.040(7) 0.002(5) -0.007(6) -0.001(6) O2A 0.077(9) 0.051(8) 0.057(8) -0.028(7) -0.020(7) 0.001(7) O1A 0.065(10) 0.099(12) 0.078(10) -0.032(8) -0.020(8) 0.012(9) N1B 0.059(11) 0.053(11) 0.029(9) 0.008(8) 0.019(8) -0.030(9) O3B 0.056(8) 0.052(8) 0.040(7) -0.007(6) -0.001(6) -0.031(6) O2B 0.120(12) 0.101(11) 0.032(7) -0.002(7) 0.012(7) -0.072(9) O1B 0.072(9) 0.086(10) 0.075(9) -0.043(8) -0.023(7) -0.033(8) N1C 0.034(10) 0.042(10) 0.039(9) -0.006(7) -0.021(7) 0.008(8) O3C 0.047(7) 0.035(7) 0.043(7) -0.007(5) -0.006(6) -0.012(6) O2C 0.059(8) 0.048(8) 0.032(6) -0.004(5) -0.018(6) -0.007(6) O1C 0.059(9) 0.087(10) 0.081(10) -0.015(8) -0.035(8) -0.010(8) N1D 0.045(11) 0.068(13) 0.046(10) -0.008(9) 0.011(9) 0.008(10) O3D 0.092(10) 0.075(9) 0.017(6) -0.014(6) -0.004(6) -0.018(8) O2D 0.169(16) 0.054(9) 0.081(10) -0.016(8) -0.014(10) 0.043(10) O1D 0.085(11) 0.075(11) 0.071(10) -0.011(7) -0.007(9) -0.028(9) N1E 0.046(11) 0.037(9) 0.046(10) -0.015(7) -0.005(8) -0.024(8) O3E 0.075(9) 0.109(11) 0.032(7) 0.026(7) -0.015(7) -0.043(8) O2E 0.040(8) 0.075(9) 0.079(9) 0.001(7) -0.028(7) -0.011(7) O1E 0.076(10) 0.077(10) 0.066(9) 0.007(7) -0.033(8) -0.007(8) N1F 0.040(10) 0.049(10) 0.023(7) -0.007(7) 0.000(7) 0.001(8) O3F 0.027(6) 0.061(8) 0.026(6) 0.003(5) -0.010(5) -0.016(6) O2F 0.040(7) 0.051(8) 0.037(6) -0.019(6) 0.005(5) -0.001(6) O1F 0.031(7) 0.056(7) 0.031(5) 0.010(5) -0.017(5) -0.004(6) N1G 0.144(19) 0.113(16) 0.013(8) 0.007(9) -0.034(10) -0.063(14) O1G 0.085(14) 0.054(12) 0.57(5) -0.012(18) -0.17(2) -0.001(10) O2G 0.35(4) 0.40(5) 0.13(2) 0.12(2) -0.07(2) -0.05(4) O3G 0.51(5) 0.20(2) 0.103(16) 0.029(15) -0.12(2) -0.15(3) N1H 0.045(10) 0.057(11) 0.049(9) -0.037(8) -0.016(8) 0.020(10) O3H 0.046(9) 0.092(11) 0.099(11) -0.018(8) 0.018(8) -0.007(8) O2H 0.058(9) 0.065(9) 0.115(11) -0.028(8) -0.042(8) 0.025(7) O1H 0.051(7) 0.027(6) 0.037(6) 0.005(5) -0.029(5) -0.011(6) N1I 0.12(2) 0.13(2) 0.041(12) -0.052(12) -0.009(13) 0.023(17) O3I 0.081(11) 0.076(10) 0.118(13) -0.035(9) -0.041(9) 0.035(8) O2I 0.24(3) 0.39(5) 0.19(3) -0.15(3) -0.05(2) -0.12(3) O1I 0.33(3) 0.28(3) 0.068(13) 0.033(15) -0.104(17) 0.00(2) N1J 0.062(12) 0.025(9) 0.075(13) -0.007(8) 0.015(10) -0.028(8) O3J 0.040(7) 0.079(9) 0.041(7) 0.026(6) -0.008(6) -0.021(6) O2J 0.074(9) 0.072(9) 0.043(7) 0.004(6) -0.019(7) -0.029(8) O1J 0.187(17) 0.106(13) 0.096(12) -0.017(9) -0.049(12) -0.094(12) N1K 0.088(18) 0.073(16) 0.15(2) -0.072(17) -0.031(18) 0.006(13) O3K 0.055(9) 0.066(9) 0.071(9) -0.016(7) -0.018(7) -0.012(7) O2K 0.139(17) 0.154(17) 0.107(14) -0.063(13) -0.054(13) -0.035(13) O1K 0.112(16) 0.096(15) 0.30(3) 0.034(16) -0.053(17) -0.080(13) N1L 0.072(12) 0.047(11) 0.033(9) 0.008(7) -0.011(9) -0.033(10) O3L 0.056(9) 0.146(14) 0.077(9) -0.068(9) -0.024(8) 0.026(9) O2L 0.111(11) 0.042(8) 0.054(8) 0.015(6) -0.027(8) 0.008(8) O1L 0.118(13) 0.089(11) 0.074(10) 0.003(8) -0.054(9) -0.027(10) O1M 0.031(7) 0.108(11) 0.045(7) -0.004(7) -0.015(6) -0.012(7) C1M 0.082(17) 0.094(17) 0.061(14) -0.019(12) -0.003(13) -0.004(14) O2M 0.100(10) 0.042(7) 0.036(7) -0.016(6) 0.002(7) -0.011(7) C2M 0.34(4) 0.24(4) 0.13(2) -0.13(2) 0.14(3) -0.27(4) C3M 0.092(18) 0.104(19) 0.086(16) -0.028(14) -0.040(14) 0.022(16) O3M 0.056(9) 0.056(9) 0.102(11) 0.034(7) -0.021(8) -0.026(8) C4M 0.037(15) 0.13(2) 0.23(3) -0.06(2) 0.001(17) 0.010(15) O4M 0.058(9) 0.048(8) 0.046(7) -0.021(6) 0.001(6) -0.027(7) O5M 0.055(8) 0.068(9) 0.053(8) -0.001(6) -0.030(6) -0.017(7) C5M 0.17(2) 0.15(2) 0.076(16) 0.002(15) -0.054(17) -0.10(2) O6M 0.039(7) 0.052(8) 0.032(6) 0.001(5) 0.002(5) -0.010(6) C6M 0.081(16) 0.096(18) 0.077(15) 0.021(12) -0.031(12) -0.023(14) O7M 0.059(9) 0.096(11) 0.120(12) -0.004(9) -0.050(8) -0.022(8) C7M 0.069(14) 0.055(13) 0.14(2) -0.071(14) -0.002(14) 0.003(11) O8M 0.28(3) 0.16(2) 0.20(2) -0.059(17) -0.06(2) -0.07(2) C8M 0.25(4) 0.020(13) 0.17(3) 0.005(15) 0.04(3) 0.000(19) O9M 0.077(11) 0.149(15) 0.125(13) -0.064(11) -0.021(10) 0.004(11) C9M 0.063(16) 0.12(2) 0.095(17) -0.020(14) -0.037(13) 0.004(14) O1W 0.092(15) 0.47(4) 0.18(2) -0.05(2) 0.028(16) 0.02(2) C101 0.10(2) 0.070(19) 0.15(3) -0.033(19) -0.08(2) 0.040(17) C102 0.064(18) 0.08(2) 0.12(2) 0.023(17) -0.003(17) 0.055(16) C103 0.07(2) 0.12(2) 0.41(6) -0.20(3) -0.08(3) 0.018(18) C104 0.12(2) 0.10(2) 0.31(5) -0.11(3) -0.14(3) 0.027(18) C105 0.33(5) 0.14(3) 0.044(14) -0.035(18) -0.06(2) 0.14(3) C106 0.054(17) 0.17(3) 0.20(4) -0.14(3) 0.00(2) 0.033(19) C107 0.13(3) 0.07(2) 0.30(4) -0.05(2) 0.00(3) -0.064(19) C108 0.14(3) 0.29(5) 0.25(4) -0.20(4) -0.15(3) 0.13(3) C201 0.13(4) 0.07(3) 0.61(11) -0.09(5) -0.21(6) 0.08(3) C202 0.08(3) 0.032(17) 0.39(7) -0.04(3) 0.05(4) 0.035(17) C203 0.13(3) 0.32(5) 0.056(17) 0.06(3) -0.022(19) 0.02(3) C204 0.14(3) 0.19(3) 0.23(4) -0.14(3) -0.13(3) 0.03(3) C205 0.23(5) 0.19(4) 0.12(3) 0.02(3) 0.07(3) 0.10(3) C206 0.29(6) 0.37(7) 0.44(8) -0.35(7) -0.33(6) 0.31(6) C207 0.07(2) 0.12(3) 0.55(8) -0.16(4) -0.16(3) 0.05(2) C208 0.31(7) 0.69(14) 0.32(7) -0.38(8) -0.19(6) 0.41(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N41E 2.290(10) 1_663 ? Cd1 N11G 2.296(11) . ? Cd1 O3B 2.298(10) . ? Cd1 O1M 2.347(11) . ? Cd1 O3C 2.453(11) . ? Cd1 O2C 2.487(10) . ? Cd1 O3A 2.599(11) . ? Cd2 N41G 2.270(12) . ? Cd2 N11E 2.308(12) . ? Cd2 O1E 2.328(12) . ? Cd2 O1D 2.403(13) . ? Cd2 O3D 2.411(12) . ? Cd2 O3F 2.460(10) . ? Cd2 O1F 2.603(12) . ? Cd3 N41A 2.272(11) 1_645 ? Cd3 N11A 2.307(11) . ? Cd3 N11C 2.340(12) . ? Cd3 N41C 2.352(10) 1_556 ? Cd3 O1H 2.391(9) . ? Cd3 O1G 2.490(19) . ? Cd4 N11D 2.257(12) . ? Cd4 N41F 2.272(13) . ? Cd4 O3M 2.295(13) . ? Cd4 O2M 2.333(11) . ? Cd4 O3C 2.423(10) . ? Cd4 O3A 2.447(11) . ? Cd5 N41B 2.173(13) 1_645 ? Cd5 N11B 2.231(12) . ? Cd5 O3K 2.452(11) . ? Cd5 O3J 2.496(12) . ? Cd5 O3I 2.506(15) . ? Cd5 O2K 2.545(16) . ? Cd5 O2J 2.550(11) . ? Cd5 O2I 2.61(2) . ? Cd6 N11F 2.247(11) . ? Cd6 N41D 2.285(12) 1_447 ? Cd6 O5M 2.294(11) . ? Cd6 O4M 2.317(11) . ? Cd6 O6M 2.325(10) . ? Cd6 O1F 2.516(11) . ? Cd6 O2F 2.590(10) . ? N11A C15A 1.323(17) . ? N11A C11A 1.339(16) . ? C11A C12A 1.364(18) . ? C12A C13A 1.371(18) . ? C13A C14A 1.336(18) . ? C13A C21A 1.488(19) . ? C14A C15A 1.380(19) . ? C21A C22A 1.402(18) . ? C21A C26A 1.406(19) . ? C22A C23A 1.398(17) . ? C23A C24A 1.394(19) . ? C24A C25A 1.407(19) . ? C24A C31A 1.473(17) . ? C25A C26A 1.393(18) . ? C31A C32A 1.386(18) . ? C31A C36A 1.396(17) . ? C32A C33A 1.360(18) . ? C33A C34A 1.393(17) . ? C34A C35A 1.371(18) . ? C34A C43A 1.476(17) . ? C35A C36A 1.393(17) . ? N41A C45A 1.288(15) . ? N41A C41A 1.353(15) . ? N41A Cd3 2.272(11) 1_465 ? C41A C42A 1.396(18) . ? C42A C43A 1.372(19) . ? C43A C44A 1.361(17) . ? C44A C45A 1.409(17) . ? N11B C15B 1.298(17) . ? N11B C11B 1.332(19) . ? C11B C12B 1.39(2) . ? C12B C13B 1.392(18) . ? C13B C14B 1.374(18) . ? C13B C21B 1.543(19) . ? C14B C15B 1.380(18) . ? C21B C26B 1.349(19) . ? C21B C22B 1.356(18) . ? C22B C23B 1.374(18) . ? C23B C24B 1.419(19) . ? C24B C25B 1.377(18) . ? C24B C31B 1.477(19) . ? C25B C26B 1.361(19) . ? C31B C36B 1.381(19) . ? C31B C32B 1.476(19) . ? C32B C33B 1.375(18) . ? C33B C34B 1.386(19) . ? C34B C35B 1.373(17) . ? C34B C43B 1.44(2) . ? C35B C36B 1.383(18) . ? N41B C41B 1.334(17) . ? N41B C45B 1.378(19) . ? N41B Cd5 2.173(13) 1_465 ? C41B C42B 1.410(19) . ? C42B C43B 1.405(19) . ? C43B C44B 1.40(2) . ? C44B C45B 1.37(2) . ? N11C C15C 1.275(16) . ? N11C C11C 1.32(2) . ? C11C C12C 1.42(2) . ? C12C C13C 1.339(19) . ? C13C C14C 1.37(2) . ? C13C C21C 1.498(19) . ? C14C C15C 1.394(19) . ? C21C C26C 1.34(2) . ? C21C C22C 1.39(2) . ? C22C C23C 1.320(18) . ? C23C C24C 1.360(18) . ? C24C C25C 1.38(2) . ? C24C C31C 1.519(18) . ? C25C C26C 1.434(19) . ? C31C C32C 1.389(19) . ? C31C C36C 1.413(17) . ? C32C C33C 1.379(18) . ? C33C C34C 1.378(19) . ? C34C C35C 1.37(2) . ? C34C C43C 1.498(18) . ? C35C C36C 1.421(17) . ? N41C C45C 1.326(18) . ? N41C C41C 1.340(15) . ? N41C Cd3 2.352(10) 1_554 ? C41C C42C 1.414(17) . ? C42C C43C 1.34(2) . ? C43C C44C 1.375(17) . ? C44C C45C 1.373(18) . ? N11D C15D 1.307(16) . ? N11D C11D 1.340(17) . ? C11D C12D 1.388(17) . ? C12D C13D 1.381(18) . ? C13D C14D 1.387(18) . ? C13D C21D 1.475(19) . ? C14D C15D 1.381(18) . ? C21D C22D 1.376(18) . ? C21D C26D 1.421(19) . ? C22D C23D 1.392(17) . ? C23D C24D 1.381(19) . ? C24D C25D 1.46(2) . ? C24D C31D 1.481(19) . ? C25D C26D 1.380(18) . ? C31D C36D 1.34(2) . ? C31D C32D 1.44(2) . ? C32D C33D 1.427(18) . ? C33D C34D 1.38(2) . ? C34D C35D 1.388(19) . ? C34D C43D 1.53(2) . ? C35D C36D 1.392(19) . ? N41D C41D 1.294(19) . ? N41D C45D 1.344(19) . ? N41D Cd6 2.285(12) 1_663 ? C41D C42D 1.37(2) . ? C42D C43D 1.39(2) . ? C43D C44D 1.32(2) . ? C44D C45D 1.36(2) . ? N11E C11E 1.293(18) . ? N11E C15E 1.312(17) . ? C11E C12E 1.384(18) . ? C12E C13E 1.407(19) . ? C13E C14E 1.34(2) . ? C13E C21E 1.547(19) . ? C14E C15E 1.42(2) . ? C21E C22E 1.399(19) . ? C21E C26E 1.404(19) . ? C22E C23E 1.373(18) . ? C23E C24E 1.380(19) . ? C24E C25E 1.409(19) . ? C24E C31E 1.544(19) . ? C25E C26E 1.398(18) . ? C31E C36E 1.337(19) . ? C31E C32E 1.38(2) . ? C32E C33E 1.351(18) . ? C33E C34E 1.423(18) . ? C34E C35E 1.360(19) . ? C34E C43E 1.492(19) . ? C35E C36E 1.385(19) . ? N41E C41E 1.303(17) . ? N41E C45E 1.349(17) . ? N41E Cd1 2.290(10) 1_447 ? C41E C42E 1.355(18) . ? C42E C43E 1.352(18) . ? C43E C44E 1.38(2) . ? C44E C45E 1.394(18) . ? N11F C15F 1.301(17) . ? N11F C11F 1.340(19) . ? C11F C12F 1.39(2) . ? C12F C13F 1.356(19) . ? C13F C14F 1.357(18) . ? C13F C21F 1.478(18) . ? C14F C15F 1.397(18) . ? C21F C22F 1.388(18) . ? C21F C26F 1.415(17) . ? C22F C23F 1.404(16) . ? C23F C24F 1.367(18) . ? C24F C25F 1.402(19) . ? C24F C31F 1.515(18) . ? C25F C26F 1.309(16) . ? C31F C36F 1.37(2) . ? C31F C32F 1.42(2) . ? C32F C33F 1.367(18) . ? C33F C34F 1.40(2) . ? C34F C35F 1.393(19) . ? C34F C43F 1.498(18) . ? C35F C36F 1.41(2) . ? N41F C45F 1.333(18) . ? N41F C41F 1.386(18) . ? C41F C42F 1.357(18) . ? C42F C43F 1.386(19) . ? C43F C44F 1.422(19) . ? C44F C45F 1.356(18) . ? N11G C15G 1.313(18) . ? N11G C11G 1.410(17) . ? C11G C12G 1.392(18) . ? C12G C13G 1.41(2) . ? C13G C14G 1.391(19) . ? C13G C21G 1.49(2) . ? C14G C15G 1.378(18) . ? C21G C22G 1.34(2) . ? C21G C26G 1.40(2) . ? C22G C23G 1.365(19) . ? C23G C24G 1.35(2) . ? C24G C25G 1.37(2) . ? C24G C31G 1.43(2) . ? C25G C26G 1.48(2) . ? C31G C32G 1.348(19) . ? C31G C36G 1.40(2) . ? C32G C33G 1.378(18) . ? C33G C34G 1.358(19) . ? C34G C35G 1.358(18) . ? C34G C43G 1.48(2) . ? C35G C36G 1.389(18) . ? N41G C41G 1.323(18) . ? N41G C45G 1.347(19) . ? C41G C42G 1.416(19) . ? C42G C43G 1.37(2) . ? C43G C44G 1.37(2) . ? C44G C45G 1.40(2) . ? N1A O1A 1.241(12) . ? N1A O3A 1.242(11) . ? N1A O2A 1.247(12) . ? N1B O1B 1.223(11) . ? N1B O2B 1.237(11) . ? N1B O3B 1.244(10) . ? N1C O2C 1.228(11) . ? N1C O1C 1.232(11) . ? N1C O3C 1.242(10) . ? N1D O2D 1.216(12) . ? N1D O1D 1.243(12) . ? N1D O3D 1.248(12) . ? N1E O3E 1.229(11) . ? N1E O2E 1.229(11) . ? N1E O1E 1.251(11) . ? N1F O2F 1.233(11) . ? N1F O1F 1.236(11) . ? N1F O3F 1.250(11) . ? N1G O2G 1.188(13) . ? N1G O1G 1.202(13) . ? N1G O3G 1.228(13) . ? N1H O2H 1.224(11) . ? N1H O1H 1.236(11) . ? N1H O3H 1.242(11) . ? N1I O1I 1.217(13) . ? N1I O2I 1.218(13) . ? N1I O3I 1.224(13) . ? N1J O1J 1.227(12) . ? N1J O2J 1.235(11) . ? N1J O3J 1.238(11) . ? N1K O1K 1.226(13) . ? N1K O3K 1.236(12) . ? N1K O2K 1.241(13) . ? N1L O2L 1.223(11) . ? N1L O3L 1.225(11) . ? N1L O1L 1.258(11) . ? O1M C1M 1.35(2) . ? O2M C2M 1.35(2) . ? C3M O3M 1.38(2) . ? C4M O4M 1.34(2) . ? O5M C5M 1.45(2) . ? O6M C6M 1.46(2) . ? O7M C7M 1.406(19) . ? O8M C8M 1.25(3) . ? O9M C9M 1.52(2) . ? C101 C106 1.35(3) . ? C101 C102 1.39(3) . ? C101 C107 1.39(3) . ? C102 C103 1.37(3) . ? C102 C108 1.42(3) . ? C103 C104 1.33(3) . ? C104 C105 1.71(3) . ? C105 C106 1.11(4) . ? C201 C206 1.34(3) . ? C201 C207 1.38(3) . ? C201 C202 1.39(3) . ? C202 C203 1.38(3) . ? C202 C208 1.43(3) . ? C203 C204 1.31(3) . ? C204 C205 1.72(3) . ? C205 C206 1.10(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N41E Cd1 N11G 168.9(4) 1_663 . ? N41E Cd1 O3B 82.8(4) 1_663 . ? N11G Cd1 O3B 107.6(4) . . ? N41E Cd1 O1M 90.1(4) 1_663 . ? N11G Cd1 O1M 94.6(4) . . ? O3B Cd1 O1M 85.4(4) . . ? N41E Cd1 O3C 91.3(4) 1_663 . ? N11G Cd1 O3C 78.2(4) . . ? O3B Cd1 O3C 138.7(4) . . ? O1M Cd1 O3C 135.6(4) . . ? N41E Cd1 O2C 86.6(4) 1_663 . ? N11G Cd1 O2C 89.7(4) . . ? O3B Cd1 O2C 87.7(4) . . ? O1M Cd1 O2C 172.7(4) . . ? O3C Cd1 O2C 51.0(3) . . ? N41E Cd1 O3A 88.1(4) 1_663 . ? N11G Cd1 O3A 83.8(3) . . ? O3B Cd1 O3A 156.3(3) . . ? O1M Cd1 O3A 72.7(4) . . ? O3C Cd1 O3A 63.1(3) . . ? O2C Cd1 O3A 113.7(3) . . ? N41G Cd2 N11E 159.0(4) . . ? N41G Cd2 O1E 82.2(4) . . ? N11E Cd2 O1E 113.4(4) . . ? N41G Cd2 O1D 96.5(4) . . ? N11E Cd2 O1D 97.4(4) . . ? O1E Cd2 O1D 90.3(5) . . ? N41G Cd2 O3D 87.5(4) . . ? N11E Cd2 O3D 88.8(4) . . ? O1E Cd2 O3D 139.2(4) . . ? O1D Cd2 O3D 51.7(4) . . ? N41G Cd2 O3F 83.7(4) . . ? N11E Cd2 O3F 85.5(4) . . ? O1E Cd2 O3F 79.4(4) . . ? O1D Cd2 O3F 169.6(4) . . ? O3D Cd2 O3F 138.6(4) . . ? N41G Cd2 O1F 84.4(4) . . ? N11E Cd2 O1F 74.9(4) . . ? O1E Cd2 O1F 128.1(4) . . ? O1D Cd2 O1F 141.1(4) . . ? O3D Cd2 O1F 89.6(4) . . ? O3F Cd2 O1F 49.4(3) . . ? N41A Cd3 N11A 159.7(4) 1_645 . ? N41A Cd3 N11C 90.8(4) 1_645 . ? N11A Cd3 N11C 90.8(4) . . ? N41A Cd3 N41C 88.2(4) 1_645 1_556 ? N11A Cd3 N41C 93.4(4) . 1_556 ? N11C Cd3 N41C 170.5(5) . 1_556 ? N41A Cd3 O1H 116.9(3) 1_645 . ? N11A Cd3 O1H 83.4(3) . . ? N11C Cd3 O1H 85.9(4) . . ? N41C Cd3 O1H 86.2(4) 1_556 . ? N41A Cd3 O1G 83.5(4) 1_645 . ? N11A Cd3 O1G 76.5(4) . . ? N11C Cd3 O1G 85.2(7) . . ? N41C Cd3 O1G 104.0(7) 1_556 . ? O1H Cd3 O1G 157.8(4) . . ? N11D Cd4 N41F 174.7(5) . . ? N11D Cd4 O3M 92.9(4) . . ? N41F Cd4 O3M 90.0(4) . . ? N11D Cd4 O2M 86.1(4) . . ? N41F Cd4 O2M 98.5(4) . . ? O3M Cd4 O2M 85.1(5) . . ? N11D Cd4 O3C 85.9(4) . . ? N41F Cd4 O3C 89.8(4) . . ? O3M Cd4 O3C 87.7(4) . . ? O2M Cd4 O3C 168.9(4) . . ? N11D Cd4 O3A 84.4(4) . . ? N41F Cd4 O3A 91.0(4) . . ? O3M Cd4 O3A 153.5(4) . . ? O2M Cd4 O3A 120.9(4) . . ? O3C Cd4 O3A 65.8(3) . . ? N41B Cd5 N11B 168.9(5) 1_645 . ? N41B Cd5 O3K 92.7(4) 1_645 . ? N11B Cd5 O3K 89.3(4) . . ? N41B Cd5 O3J 84.5(4) 1_645 . ? N11B Cd5 O3J 85.2(4) . . ? O3K Cd5 O3J 122.8(4) . . ? N41B Cd5 O3I 90.5(4) 1_645 . ? N11B Cd5 O3I 90.7(4) . . ? O3K Cd5 O3I 163.2(5) . . ? O3J Cd5 O3I 73.9(4) . . ? N41B Cd5 O2K 93.0(5) 1_645 . ? N11B Cd5 O2K 96.6(5) . . ? O3K Cd5 O2K 50.0(4) . . ? O3J Cd5 O2K 172.3(4) . . ? O3I Cd5 O2K 113.4(5) . . ? N41B Cd5 O2J 84.8(4) 1_645 . ? N11B Cd5 O2J 85.5(4) . . ? O3K Cd5 O2J 71.8(4) . . ? O3J Cd5 O2J 51.0(3) . . ? O3I Cd5 O2J 124.9(4) . . ? O2K Cd5 O2J 121.6(4) . . ? N41B Cd5 O2I 104.2(7) 1_645 . ? N11B Cd5 O2I 84.7(7) . . ? O3K Cd5 O2I 115.2(5) . . ? O3J Cd5 O2I 120.9(5) . . ? O3I Cd5 O2I 48.1(4) . . ? O2K Cd5 O2I 66.8(6) . . ? O2J Cd5 O2I 167.8(7) . . ? N11F Cd6 N41D 168.7(5) . 1_447 ? N11F Cd6 O5M 91.1(4) . . ? N41D Cd6 O5M 99.8(4) 1_447 . ? N11F Cd6 O4M 95.0(4) . . ? N41D Cd6 O4M 89.1(4) 1_447 . ? O5M Cd6 O4M 83.4(4) . . ? N11F Cd6 O6M 92.6(4) . . ? N41D Cd6 O6M 88.0(4) 1_447 . ? O5M Cd6 O6M 72.9(4) . . ? O4M Cd6 O6M 155.2(4) . . ? N11F Cd6 O1F 81.7(4) . . ? N41D Cd6 O1F 87.4(4) 1_447 . ? O5M Cd6 O1F 151.4(4) . . ? O4M Cd6 O1F 124.7(4) . . ? O6M Cd6 O1F 79.8(4) . . ? N11F Cd6 O2F 83.2(4) . . ? N41D Cd6 O2F 87.8(4) 1_447 . ? O5M Cd6 O2F 156.9(4) . . ? O4M Cd6 O2F 74.9(4) . . ? O6M Cd6 O2F 129.6(4) . . ? O1F Cd6 O2F 49.8(3) . . ? C15A N11A C11A 115.4(13) . . ? C15A N11A Cd3 121.6(10) . . ? C11A N11A Cd3 123.0(9) . . ? N11A C11A C12A 123.0(14) . . ? C11A C12A C13A 119.4(14) . . ? C14A C13A C12A 119.1(15) . . ? C14A C13A C21A 119.8(14) . . ? C12A C13A C21A 121.2(14) . . ? C13A C14A C15A 118.0(14) . . ? N11A C15A C14A 125.0(15) . . ? C22A C21A C26A 119.5(14) . . ? C22A C21A C13A 119.7(13) . . ? C26A C21A C13A 120.7(13) . . ? C23A C22A C21A 120.6(14) . . ? C24A C23A C22A 121.0(15) . . ? C23A C24A C25A 117.1(12) . . ? C23A C24A C31A 123.5(14) . . ? C25A C24A C31A 119.4(14) . . ? C26A C25A C24A 123.2(14) . . ? C25A C26A C21A 118.3(15) . . ? C32A C31A C36A 116.0(13) . . ? C32A C31A C24A 125.0(13) . . ? C36A C31A C24A 118.8(12) . . ? C33A C32A C31A 122.3(14) . . ? C32A C33A C34A 122.1(14) . . ? C35A C34A C33A 116.4(13) . . ? C35A C34A C43A 121.5(13) . . ? C33A C34A C43A 121.5(13) . . ? C34A C35A C36A 121.9(13) . . ? C35A C36A C31A 121.2(13) . . ? C45A N41A C41A 116.0(12) . . ? C45A N41A Cd3 121.2(10) . 1_465 ? C41A N41A Cd3 122.8(8) . 1_465 ? N41A C41A C42A 124.0(14) . . ? C43A C42A C41A 118.8(15) . . ? C44A C43A C42A 117.1(13) . . ? C44A C43A C34A 120.7(13) . . ? C42A C43A C34A 122.1(14) . . ? C43A C44A C45A 120.4(12) . . ? N41A C45A C44A 123.8(14) . . ? C15B N11B C11B 117.6(14) . . ? C15B N11B Cd5 123.5(10) . . ? C11B N11B Cd5 118.8(12) . . ? N11B C11B C12B 124.6(17) . . ? C11B C12B C13B 116.1(15) . . ? C14B C13B C12B 119.0(14) . . ? C14B C13B C21B 120.3(14) . . ? C12B C13B C21B 120.5(13) . . ? C13B C14B C15B 119.1(14) . . ? N11B C15B C14B 123.2(14) . . ? C26B C21B C22B 122.6(15) . . ? C26B C21B C13B 117.7(14) . . ? C22B C21B C13B 119.7(14) . . ? C21B C22B C23B 119.0(14) . . ? C22B C23B C24B 120.1(14) . . ? C25B C24B C23B 117.3(13) . . ? C25B C24B C31B 122.6(14) . . ? C23B C24B C31B 120.1(13) . . ? C26B C25B C24B 121.9(14) . . ? C21B C26B C25B 119.0(14) . . ? C36B C31B C24B 121.8(14) . . ? C36B C31B C32B 116.6(15) . . ? C24B C31B C32B 121.6(14) . . ? C33B C32B C31B 117.1(15) . . ? C32B C33B C34B 124.9(15) . . ? C35B C34B C33B 116.9(15) . . ? C35B C34B C43B 122.4(15) . . ? C33B C34B C43B 120.5(14) . . ? C34B C35B C36B 121.4(15) . . ? C31B C36B C35B 122.8(15) . . ? C41B N41B C45B 113.0(14) . . ? C41B N41B Cd5 123.7(12) . 1_465 ? C45B N41B Cd5 123.1(10) . 1_465 ? N41B C41B C42B 128.5(15) . . ? C43B C42B C41B 116.0(14) . . ? C42B C43B C44B 116.9(15) . . ? C42B C43B C34B 119.5(15) . . ? C44B C43B C34B 123.6(14) . . ? C45B C44B C43B 121.7(15) . . ? C44B C45B N41B 123.6(14) . . ? C15C N11C C11C 114.3(14) . . ? C15C N11C Cd3 122.0(11) . . ? C11C N11C Cd3 123.7(10) . . ? N11C C11C C12C 121.3(16) . . ? C13C C12C C11C 124.6(18) . . ? C12C C13C C14C 112.2(15) . . ? C12C C13C C21C 127.8(16) . . ? C14C C13C C21C 120.0(13) . . ? C13C C14C C15C 120.2(14) . . ? N11C C15C C14C 127.2(17) . . ? C26C C21C C22C 119.9(15) . . ? C26C C21C C13C 121.0(15) . . ? C22C C21C C13C 119.1(14) . . ? C23C C22C C21C 121.5(14) . . ? C22C C23C C24C 121.0(14) . . ? C23C C24C C25C 119.3(13) . . ? C23C C24C C31C 122.8(14) . . ? C25C C24C C31C 117.1(14) . . ? C24C C25C C26C 119.3(14) . . ? C21C C26C C25C 118.6(17) . . ? C32C C31C C36C 118.3(13) . . ? C32C C31C C24C 124.4(13) . . ? C36C C31C C24C 117.2(13) . . ? C33C C32C C31C 121.3(15) . . ? C34C C33C C32C 121.7(15) . . ? C35C C34C C33C 117.9(13) . . ? C35C C34C C43C 120.1(14) . . ? C33C C34C C43C 122.0(15) . . ? C34C C35C C36C 122.4(13) . . ? C31C C36C C35C 118.2(13) . . ? C45C N41C C41C 120.2(12) . . ? C45C N41C Cd3 116.9(9) . 1_554 ? C41C N41C Cd3 122.9(9) . 1_554 ? N41C C41C C42C 118.5(13) . . ? C43C C42C C41C 123.4(14) . . ? C42C C43C C44C 114.3(13) . . ? C42C C43C C34C 121.4(14) . . ? C44C C43C C34C 124.2(15) . . ? C45C C44C C43C 123.3(15) . . ? N41C C45C C44C 120.2(14) . . ? C15D N11D C11D 116.8(13) . . ? C15D N11D Cd4 123.0(11) . . ? C11D N11D Cd4 119.7(10) . . ? N11D C11D C12D 124.3(13) . . ? C13D C12D C11D 118.1(14) . . ? C12D C13D C14D 117.4(14) . . ? C12D C13D C21D 120.5(14) . . ? C14D C13D C21D 122.0(13) . . ? C15D C14D C13D 120.0(14) . . ? N11D C15D C14D 123.4(15) . . ? C22D C21D C26D 117.4(14) . . ? C22D C21D C13D 123.0(14) . . ? C26D C21D C13D 119.6(13) . . ? C21D C22D C23D 123.3(15) . . ? C24D C23D C22D 118.4(14) . . ? C23D C24D C25D 121.2(14) . . ? C23D C24D C31D 122.6(14) . . ? C25D C24D C31D 116.0(15) . . ? C26D C25D C24D 116.8(16) . . ? C25D C26D C21D 122.7(15) . . ? C36D C31D C32D 116.7(15) . . ? C36D C31D C24D 124.5(16) . . ? C32D C31D C24D 118.7(15) . . ? C33D C32D C31D 119.5(16) . . ? C34D C33D C32D 120.4(14) . . ? C33D C34D C35D 119.2(15) . . ? C33D C34D C43D 121.6(14) . . ? C35D C34D C43D 119.1(16) . . ? C34D C35D C36D 119.7(16) . . ? C31D C36D C35D 124.3(16) . . ? C41D N41D C45D 115.3(14) . . ? C41D N41D Cd6 120.9(12) . 1_663 ? C45D N41D Cd6 123.8(12) . 1_663 ? N41D C41D C42D 125.4(16) . . ? C41D C42D C43D 117.4(17) . . ? C44D C43D C42D 118.0(15) . . ? C44D C43D C34D 123.5(16) . . ? C42D C43D C34D 118.6(16) . . ? C43D C44D C45D 120.6(16) . . ? N41D C45D C44D 123.1(16) . . ? C11E N11E C15E 120.3(13) . . ? C11E N11E Cd2 120.2(10) . . ? C15E N11E Cd2 119.4(10) . . ? N11E C11E C12E 122.9(14) . . ? C11E C12E C13E 119.1(15) . . ? C14E C13E C12E 116.4(15) . . ? C14E C13E C21E 124.0(15) . . ? C12E C13E C21E 119.6(15) . . ? C13E C14E C15E 121.1(15) . . ? N11E C15E C14E 120.1(15) . . ? C22E C21E C26E 120.9(14) . . ? C22E C21E C13E 119.9(14) . . ? C26E C21E C13E 119.0(14) . . ? C23E C22E C21E 119.2(15) . . ? C22E C23E C24E 121.7(14) . . ? C23E C24E C25E 119.3(14) . . ? C23E C24E C31E 124.0(14) . . ? C25E C24E C31E 116.7(14) . . ? C26E C25E C24E 120.2(15) . . ? C25E C26E C21E 118.6(14) . . ? C36E C31E C32E 121.2(15) . . ? C36E C31E C24E 117.4(14) . . ? C32E C31E C24E 121.2(13) . . ? C33E C32E C31E 119.3(15) . . ? C32E C33E C34E 121.5(15) . . ? C35E C34E C33E 116.1(13) . . ? C35E C34E C43E 122.9(14) . . ? C33E C34E C43E 121.0(14) . . ? C34E C35E C36E 122.6(16) . . ? C31E C36E C35E 119.1(16) . . ? C41E N41E C45E 121.0(13) . . ? C41E N41E Cd1 121.3(10) . 1_447 ? C45E N41E Cd1 117.0(10) . 1_447 ? N41E C41E C42E 118.8(15) . . ? C43E C42E C41E 125.0(16) . . ? C42E C43E C44E 114.9(14) . . ? C42E C43E C34E 123.0(16) . . ? C44E C43E C34E 121.9(14) . . ? C43E C44E C45E 120.0(14) . . ? N41E C45E C44E 119.8(15) . . ? C15F N11F C11F 117.3(14) . . ? C15F N11F Cd6 121.3(11) . . ? C11F N11F Cd6 121.1(11) . . ? N11F C11F C12F 121.4(16) . . ? C13F C12F C11F 121.8(17) . . ? C12F C13F C14F 115.8(14) . . ? C12F C13F C21F 123.1(15) . . ? C14F C13F C21F 121.1(13) . . ? C13F C14F C15F 120.6(14) . . ? N11F C15F C14F 122.9(16) . . ? C22F C21F C26F 115.5(13) . . ? C22F C21F C13F 121.8(13) . . ? C26F C21F C13F 122.7(13) . . ? C21F C22F C23F 120.0(13) . . ? C24F C23F C22F 123.0(14) . . ? C23F C24F C25F 115.2(13) . . ? C23F C24F C31F 121.7(15) . . ? C25F C24F C31F 123.1(14) . . ? C26F C25F C24F 123.1(14) . . ? C25F C26F C21F 123.0(14) . . ? C36F C31F C32F 119.0(14) . . ? C36F C31F C24F 120.7(15) . . ? C32F C31F C24F 120.3(15) . . ? C33F C32F C31F 120.5(15) . . ? C32F C33F C34F 119.5(15) . . ? C35F C34F C33F 121.2(14) . . ? C35F C34F C43F 120.9(15) . . ? C33F C34F C43F 117.8(15) . . ? C34F C35F C36F 117.9(15) . . ? C31F C36F C35F 121.5(17) . . ? C45F N41F C41F 115.5(14) . . ? C45F N41F Cd4 119.7(10) . . ? C41F N41F Cd4 124.8(11) . . ? C42F C41F N41F 123.8(16) . . ? C41F C42F C43F 119.4(15) . . ? C42F C43F C44F 117.0(13) . . ? C42F C43F C34F 119.9(15) . . ? C44F C43F C34F 123.0(14) . . ? C45F C44F C43F 119.0(15) . . ? N41F C45F C44F 124.6(15) . . ? C15G N11G C11G 122.0(13) . . ? C15G N11G Cd1 118.6(10) . . ? C11G N11G Cd1 119.3(10) . . ? C12G C11G N11G 117.9(15) . . ? C11G C12G C13G 121.5(15) . . ? C14G C13G C12G 115.7(15) . . ? C14G C13G C21G 121.4(16) . . ? C12G C13G C21G 122.7(14) . . ? C15G C14G C13G 123.2(17) . . ? N11G C15G C14G 119.6(15) . . ? C22G C21G C26G 121.3(14) . . ? C22G C21G C13G 122.2(15) . . ? C26G C21G C13G 116.4(17) . . ? C21G C22G C23G 120.0(15) . . ? C24G C23G C22G 125.5(18) . . ? C23G C24G C25G 114.4(15) . . ? C23G C24G C31G 128.4(17) . . ? C25G C24G C31G 117.0(15) . . ? C24G C25G C26G 123.8(16) . . ? C21G C26G C25G 114.6(15) . . ? C32G C31G C36G 115.6(15) . . ? C32G C31G C24G 125.2(17) . . ? C36G C31G C24G 119.2(15) . . ? C31G C32G C33G 122.8(16) . . ? C34G C33G C32G 122.3(15) . . ? C35G C34G C33G 115.8(16) . . ? C35G C34G C43G 121.1(16) . . ? C33G C34G C43G 122.8(15) . . ? C34G C35G C36G 122.7(16) . . ? C35G C36G C31G 120.5(14) . . ? C41G N41G C45G 115.3(14) . . ? C41G N41G Cd2 125.5(11) . . ? C45G N41G Cd2 119.1(10) . . ? N41G C41G C42G 124.2(15) . . ? C43G C42G C41G 120.3(15) . . ? C44G C43G C42G 114.6(15) . . ? C44G C43G C34G 121.6(17) . . ? C42G C43G C34G 123.9(16) . . ? C43G C44G C45G 122.9(17) . . ? N41G C45G C44G 121.9(15) . . ? O1A N1A O3A 119.4(14) . . ? O1A N1A O2A 121.0(13) . . ? O3A N1A O2A 119.6(14) . . ? N1A O3A Cd4 103.5(9) . . ? N1A O3A Cd1 143.6(10) . . ? Cd4 O3A Cd1 112.4(4) . . ? O1B N1B O2B 118.9(12) . . ? O1B N1B O3B 122.9(12) . . ? O2B N1B O3B 118.3(12) . . ? N1B O3B Cd1 119.7(8) . . ? O2C N1C O1C 121.4(12) . . ? O2C N1C O3C 118.9(11) . . ? O1C N1C O3C 119.7(12) . . ? N1C O3C Cd4 144.7(9) . . ? N1C O3C Cd1 95.6(8) . . ? Cd4 O3C Cd1 118.7(4) . . ? N1C O2C Cd1 94.4(8) . . ? O2D N1D O1D 122.7(16) . . ? O2D N1D O3D 122.2(15) . . ? O1D N1D O3D 114.9(13) . . ? N1D O3D Cd2 96.3(9) . . ? N1D O1D Cd2 96.9(9) . . ? O3E N1E O2E 123.2(13) . . ? O3E N1E O1E 118.9(13) . . ? O2E N1E O1E 117.9(13) . . ? N1E O1E Cd2 109.6(9) . . ? O2F N1F O1F 121.2(12) . . ? O2F N1F O3F 121.8(12) . . ? O1F N1F O3F 116.9(11) . . ? N1F O3F Cd2 100.1(8) . . ? N1F O2F Cd6 92.3(8) . . ? N1F O1F Cd6 95.8(8) . . ? N1F O1F Cd2 93.5(8) . . ? Cd6 O1F Cd2 170.3(4) . . ? O2G N1G O1G 116.0(18) . . ? O2G N1G O3G 129(2) . . ? O1G N1G O3G 114.8(17) . . ? N1G O1G Cd3 143.9(17) . . ? O2H N1H O1H 121.3(13) . . ? O2H N1H O3H 118.8(13) . . ? O1H N1H O3H 119.9(12) . . ? N1H O1H Cd3 115.5(9) . . ? O1I N1I O2I 124(2) . . ? O1I N1I O3I 118.9(19) . . ? O2I N1I O3I 117.6(17) . . ? N1I O3I Cd5 99.3(11) . . ? N1I O2I Cd5 94.2(13) . . ? O1J N1J O2J 117.4(13) . . ? O1J N1J O3J 119.8(14) . . ? O2J N1J O3J 122.8(13) . . ? N1J O3J Cd5 94.4(9) . . ? N1J O2J Cd5 91.9(8) . . ? O1K N1K O3K 121.2(19) . . ? O1K N1K O2K 121.1(17) . . ? O3K N1K O2K 117.1(16) . . ? N1K O3K Cd5 98.4(11) . . ? N1K O2K Cd5 93.8(11) . . ? O2L N1L O3L 123.5(13) . . ? O2L N1L O1L 118.8(13) . . ? O3L N1L O1L 117.5(13) . . ? C1M O1M Cd1 134.0(13) . . ? C2M O2M Cd4 129.6(11) . . ? C3M O3M Cd4 124.0(11) . . ? C4M O4M Cd6 131.3(12) . . ? C5M O5M Cd6 128.0(11) . . ? C6M O6M Cd6 127.8(10) . . ? C106 C101 C102 110(3) . . ? C106 C101 C107 117(3) . . ? C102 C101 C107 132(3) . . ? C103 C102 C101 126(3) . . ? C103 C102 C108 118(3) . . ? C101 C102 C108 116(3) . . ? C104 C103 C102 120(3) . . ? C103 C104 C105 112(2) . . ? C106 C105 C104 113(3) . . ? C105 C106 C101 136(4) . . ? C206 C201 C207 114(3) . . ? C206 C201 C202 112(3) . . ? C207 C201 C202 134(3) . . ? C203 C202 C201 124(3) . . ? C203 C202 C208 118(3) . . ? C201 C202 C208 117(3) . . ? C204 C203 C202 121(3) . . ? C203 C204 C205 111(2) . . ? C206 C205 C204 114(3) . . ? C205 C206 C201 136(5) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 28.02 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 0.808 _refine_diff_density_min -0.709 _refine_diff_density_rms 0.121