# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_02072 _database_code_CSD 192708 _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Chisholm, Malcolm H.' ; Department of Chmistry Ohio State University 100 W. 18th Avenue Columbus, Ohio, 43210 USA ; 'Davidson, Ernast R.' ; Chemistry Department Indiana University 800 E. Kirkwood Bloomington, Indiana, 47405 USA ; 'Pink, Maren' ; Chemistry Department Indiana University 800 E. Kirkwood Bloomington, Indiana, 47405 USA ; 'Quinlan, Kristine B.' ; Chemistry Department Indiana University 800 E. Kirkwood Bloomington, Indiana, 47405 USA ; _publ_contact_author_name 'Prof Malcolm H. Chisholm' _publ_contact_author_address ; Department of Chmistry Ohio State University 100 W. 18th Avenue Columbus, Ohio, 43210 USA ; _publ_contact_author_phone '001 614 292 7216' _publ_contact_author_fax '001 614 292 0368' _publ_contact_author_email 'chisholm@chemistry.ohio-state.edu' _publ_requested_journal 'Chem. Comm.' _publ_requested_coeditor_name ? _publ_contact_letter ; paper submitted for publication in Chem. Comm. ; _publ_section_title ; Insights into the Schrock Chop-Chop Reaction Gained from Density Functional Theory and Preparation and Structure of W2(ì-PhCCPh)(SC6H4-2-Me)6. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H52 S6 W2, 2 (C7 H8)' _chemical_formula_sum 'C70 H68 S6 W2' _chemical_formula_weight 1469.30 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8401(6) _cell_length_b 13.5667(7) _cell_length_c 21.2496(11) _cell_angle_alpha 76.4410(10) _cell_angle_beta 83.1640(10) _cell_angle_gamma 71.0180(10) _cell_volume 3134.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 7628 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1464 _exptl_absorpt_coefficient_mu 3.908 _exptl_absorpt_correction_type 'multi-scans' _exptl_absorpt_correction_T_min 0.6960 _exptl_absorpt_correction_T_max 0.7451 _exptl_absorpt_process_details 'SADABS, R. Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_details '0.30 degree frames measured for 50 seconds each' _diffrn_measurement_device_type 'Bruker Platform goniometer' _diffrn_measurement_device 'three-circle goniometer with fixed chi' _diffrn_measurement_method \w-scans _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker SMART 6000' _diffrn_detector_area_resol_mean 44.52 _diffrn_standards_number 226 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 34 _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 47579 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_av_sigmaI/netI 0.0695 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 27.53 _reflns_number_total 14407 _reflns_number_gt 10058 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, current version)' _computing_cell_refinement 'SAINT (Bruker, current version)' _computing_data_reduction 'SAINT (Bruker, current version)' _computing_structure_solution 'SIR-92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker), XTEL (Local Library)' _computing_publication_material 'SHELXTL (Bruker)' _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 full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w==1/[\s^2^(Fo^2^)+(0.0455P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14407 _refine_ls_number_parameters 717 _refine_ls_number_restraints 123 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0972 _refine_ls_wR_factor_gt 0.0855 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.111 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 W1 W 0.37660(2) 0.40586(2) 0.229698(11) 0.02288(7) Uani 1 1 d . A . W2 W 0.17308(2) 0.40076(2) 0.292242(12) 0.02472(8) Uani 1 1 d . A . S1 S 0.53577(14) 0.42601(14) 0.27700(8) 0.0296(4) Uani 1 1 d . . . S2 S 0.49077(15) 0.39206(15) 0.13345(8) 0.0312(4) Uani 1 1 d . . . S3 S 0.19698(14) 0.40527(13) 0.17747(7) 0.0268(3) Uani 1 1 d . . . S4 S 0.10480(15) 0.24979(15) 0.32145(8) 0.0329(4) Uani 1 1 d . . . S5 S 0.00664(15) 0.49705(16) 0.34626(9) 0.0367(4) Uani 1 1 d . . . S6 S 0.22627(14) 0.56792(13) 0.24343(7) 0.0260(3) Uani 1 1 d . . . C1 C 0.5611(6) 0.5513(6) 0.2528(3) 0.0339(16) Uani 1 1 d . . . C2 C 0.5219(7) 0.6217(6) 0.1961(3) 0.0391(17) Uani 1 1 d . . . H2 H 0.4785 0.6042 0.1677 0.047 Uiso 1 1 calc R . . C3 C 0.5458(9) 0.7188(7) 0.1801(4) 0.059(3) Uani 1 1 d . . . H3 H 0.5192 0.7674 0.1407 0.071 Uiso 1 1 calc R . . C4 C 0.6081(9) 0.7443(8) 0.2214(5) 0.067(3) Uani 1 1 d . . . H4 H 0.6234 0.8109 0.2114 0.081 Uiso 1 1 calc R . . C5 C 0.6479(9) 0.6716(8) 0.2777(5) 0.062(3) Uani 1 1 d . . . H5 H 0.6915 0.6899 0.3056 0.074 Uiso 1 1 calc R . . C6 C 0.6279(7) 0.5738(7) 0.2959(4) 0.0435(19) Uani 1 1 d . . . C7 C 0.6708(7) 0.5000(7) 0.3569(4) 0.054(2) Uani 1 1 d . . . H7A H 0.7239 0.5261 0.3761 0.082 Uiso 1 1 calc R . . H7B H 0.7147 0.4292 0.3482 0.082 Uiso 1 1 calc R . . H7C H 0.6025 0.4953 0.3870 0.082 Uiso 1 1 calc R . . C8 C 0.4137(7) 0.3943(6) 0.0659(3) 0.0377(17) Uani 1 1 d . . . C9 C 0.4264(7) 0.2967(7) 0.0493(3) 0.0445(19) Uani 1 1 d . . . H9 H 0.4704 0.2316 0.0757 0.053 Uiso 1 1 calc R . . C10 C 0.3745(8) 0.2958(8) -0.0056(4) 0.055(2) Uani 1 1 d . . . H10 H 0.3833 0.2301 -0.0172 0.066 Uiso 1 1 calc R . . C11 C 0.3101(8) 0.3903(9) -0.0432(4) 0.060(3) Uani 1 1 d . . . H11 H 0.2735 0.3900 -0.0806 0.072 Uiso 1 1 calc R . . C12 C 0.2989(7) 0.4857(8) -0.0264(4) 0.053(2) Uani 1 1 d . . . H12 H 0.2556 0.5505 -0.0532 0.063 Uiso 1 1 calc R . . C13 C 0.3485(7) 0.4896(7) 0.0280(3) 0.0397(18) Uani 1 1 d . . . C14 C 0.3338(7) 0.5944(7) 0.0442(4) 0.052(2) Uani 1 1 d . . . H14A H 0.4126 0.6002 0.0489 0.078 Uiso 1 1 calc R . . H14B H 0.2861 0.5996 0.0849 0.078 Uiso 1 1 calc R . . H14C H 0.2930 0.6521 0.0094 0.078 Uiso 1 1 calc R . . C15 C 0.2008(6) 0.2867(5) 0.1525(3) 0.0292(15) Uani 1 1 d . . . C16 C 0.2798(6) 0.1881(6) 0.1779(3) 0.0369(17) Uani 1 1 d . . . H16 H 0.3310 0.1821 0.2107 0.044 Uiso 1 1 calc R . . C17 C 0.2847(7) 0.0987(6) 0.1560(4) 0.0442(19) Uani 1 1 d . . . H17 H 0.3386 0.0312 0.1739 0.053 Uiso 1 1 calc R . . C18 C 0.2107(8) 0.1080(7) 0.1079(4) 0.052(2) Uani 1 1 d . . . H18 H 0.2148 0.0472 0.0918 0.063 Uiso 1 1 calc R . . C19 C 0.1304(8) 0.2065(7) 0.0832(3) 0.045(2) Uani 1 1 d . . . H19 H 0.0784 0.2114 0.0510 0.054 Uiso 1 1 calc R . . C20 C 0.1237(6) 0.2983(6) 0.1041(3) 0.0376(17) Uani 1 1 d . . . C21 C 0.0394(6) 0.4027(6) 0.0741(3) 0.0431(19) Uani 1 1 d . . . H21A H -0.0058 0.3923 0.0417 0.065 Uiso 1 1 calc R . . H21B H 0.0846 0.4516 0.0530 0.065 Uiso 1 1 calc R . . H21C H -0.0161 0.4330 0.1077 0.065 Uiso 1 1 calc R . . C22 C -0.0065(6) 0.2565(6) 0.2700(3) 0.0307(15) Uani 1 1 d . . . C23 C -0.0892(5) 0.3537(6) 0.2411(3) 0.0321(15) Uani 1 1 d . . . H23 H -0.0854 0.4191 0.2482 0.039 Uiso 1 1 calc R . . C24 C -0.1752(6) 0.3538(6) 0.2029(3) 0.0382(17) Uani 1 1 d . . . H24 H -0.2321 0.4192 0.1847 0.046 Uiso 1 1 calc R . . C25 C -0.1791(6) 0.2590(7) 0.1910(3) 0.0424(19) Uani 1 1 d . . . H25 H -0.2370 0.2592 0.1635 0.051 Uiso 1 1 calc R . . C26 C -0.0989(7) 0.1648(6) 0.2190(4) 0.0421(18) Uani 1 1 d . . . H26 H -0.1032 0.1002 0.2109 0.051 Uiso 1 1 calc R . . C27 C -0.0117(6) 0.1601(6) 0.2588(3) 0.0350(16) Uani 1 1 d . . . C28 C 0.0735(7) 0.0549(6) 0.2901(4) 0.054(2) Uani 1 1 d . . . H28A H 0.0662 -0.0020 0.2713 0.081 Uiso 1 1 calc R . . H28B H 0.0541 0.0402 0.3368 0.081 Uiso 1 1 calc R . . H28C H 0.1556 0.0582 0.2826 0.081 Uiso 1 1 calc R . . C29 C -0.0196(5) 0.6364(6) 0.3343(3) 0.0399(18) Uani 0.657(16) 1 d PD A 1 C30 C -0.0611(5) 0.7008(6) 0.2738(4) 0.0437(19) Uani 0.657(16) 1 d PD A 1 H30 H -0.0672 0.6693 0.2394 0.052 Uiso 0.657(16) 1 calc PR A 1 C31 C -0.0929(5) 0.8113(6) 0.2655(4) 0.048(2) Uani 0.657(16) 1 d PD A 1 H31 H -0.1206 0.8552 0.2250 0.057 Uiso 0.657(16) 1 calc PR A 1 C32 C -0.0849(6) 0.8573(7) 0.3147(4) 0.052(2) Uani 0.657(16) 1 d PD A 1 H32 H -0.1077 0.9327 0.3083 0.063 Uiso 0.657(16) 1 calc PR A 1 C33 C -0.0440(6) 0.7953(7) 0.3736(4) 0.053(2) Uani 0.657(16) 1 d PD A 1 H33 H -0.0377 0.8285 0.4072 0.063 Uiso 0.657(16) 1 calc PR A 1 C34 C -0.0113(5) 0.6834(7) 0.3847(3) 0.046(2) Uani 0.657(16) 1 d PD A 1 C35 C 0.0306(9) 0.6192(11) 0.4526(5) 0.056(4) Uani 0.657(16) 1 d PD A 1 H35A H -0.0084 0.5637 0.4672 0.083 Uiso 0.657(16) 1 calc PR A 1 H35B H 0.0092 0.6671 0.4832 0.083 Uiso 0.657(16) 1 calc PR A 1 H35C H 0.1175 0.5862 0.4505 0.083 Uiso 0.657(16) 1 calc PR A 1 C29D C -0.0196(5) 0.6364(6) 0.3343(3) 0.0399(18) Uani 0.343(16) 1 d PD A 2 C34D C -0.0113(5) 0.6834(7) 0.3847(3) 0.046(2) Uani 0.343(16) 1 d PD A 2 H34D H 0.0157 0.6408 0.4256 0.056 Uiso 0.343(16) 1 calc PR A 2 C33D C -0.0440(6) 0.7953(7) 0.3736(4) 0.053(2) Uani 0.343(16) 1 d PD A 2 H33D H -0.0377 0.8285 0.4072 0.063 Uiso 0.343(16) 1 calc PR A 2 C32D C -0.0849(6) 0.8573(7) 0.3147(4) 0.052(2) Uani 0.343(16) 1 d PD A 2 H32D H -0.1077 0.9327 0.3083 0.063 Uiso 0.343(16) 1 calc PR A 2 C31D C -0.0929(5) 0.8113(6) 0.2655(4) 0.048(2) Uani 0.343(16) 1 d PD A 2 H31D H -0.1206 0.8552 0.2250 0.057 Uiso 0.343(16) 1 calc PR A 2 C30D C -0.0611(5) 0.7008(6) 0.2738(4) 0.0437(19) Uani 0.343(16) 1 d PD A 2 C35D C -0.0769(15) 0.6558(18) 0.2155(9) 0.084(12) Uani 0.343(16) 1 d PD A 2 H35D H -0.1138 0.7149 0.1803 0.127 Uiso 0.343(16) 1 calc PR A 2 H35E H -0.1283 0.6099 0.2293 0.127 Uiso 0.343(16) 1 calc PR A 2 H35F H 0.0014 0.6141 0.2000 0.127 Uiso 0.343(16) 1 calc PR A 2 C36 C 0.2641(5) 0.6406(5) 0.2939(3) 0.0275(14) Uani 1 1 d . A . C37 C 0.2973(6) 0.5923(6) 0.3568(3) 0.0297(15) Uani 1 1 d . . . H37 H 0.2996 0.5204 0.3737 0.036 Uiso 1 1 calc R A . C38 C 0.3274(6) 0.6493(6) 0.3952(3) 0.0358(16) Uani 1 1 d . A . H38 H 0.3500 0.6170 0.4384 0.043 Uiso 1 1 calc R . . C39 C 0.3239(6) 0.7541(6) 0.3693(4) 0.0411(18) Uani 1 1 d . . . H39 H 0.3443 0.7938 0.3951 0.049 Uiso 1 1 calc R A . C40 C 0.2915(6) 0.8006(6) 0.3072(4) 0.0382(17) Uani 1 1 d . A . H40 H 0.2916 0.8719 0.2902 0.046 Uiso 1 1 calc R . . C41 C 0.2585(6) 0.7463(6) 0.2684(3) 0.0344(16) Uani 1 1 d . . . C42 C 0.2188(7) 0.8022(6) 0.1997(4) 0.0449(19) Uani 1 1 d . A . H42A H 0.2324 0.8719 0.1887 0.067 Uiso 1 1 calc R . . H42B H 0.1335 0.8121 0.1975 0.067 Uiso 1 1 calc R . . H42C H 0.2649 0.7586 0.1690 0.067 Uiso 1 1 calc R . . C43 C 0.3865(5) 0.2753(5) 0.2974(3) 0.0249(13) Uani 1 1 d . . . C44 C 0.3139(5) 0.3267(5) 0.3457(3) 0.0242(13) Uani 1 1 d . A . C45 C 0.4524(6) 0.1612(5) 0.3058(3) 0.0281(14) Uani 1 1 d . A . C46 C 0.4218(7) 0.0877(6) 0.3572(3) 0.0381(17) Uani 1 1 d . . . H46 H 0.3583 0.1119 0.3872 0.046 Uiso 1 1 calc R A . C47 C 0.4828(8) -0.0192(6) 0.3648(4) 0.049(2) Uani 1 1 d . A . H47 H 0.4593 -0.0688 0.3990 0.059 Uiso 1 1 calc R . . C48 C 0.5777(8) -0.0550(7) 0.3230(4) 0.053(2) Uani 1 1 d . . . H48 H 0.6214 -0.1287 0.3294 0.063 Uiso 1 1 calc R A . C49 C 0.6092(7) 0.0156(6) 0.2722(4) 0.047(2) Uani 1 1 d . A . H49 H 0.6731 -0.0095 0.2426 0.056 Uiso 1 1 calc R . . C50 C 0.5482(6) 0.1235(6) 0.2637(3) 0.0370(16) Uani 1 1 d . . . H50 H 0.5717 0.1722 0.2288 0.044 Uiso 1 1 calc R A . C51 C 0.3471(5) 0.3145(5) 0.4123(3) 0.0271(14) Uani 1 1 d . . . C52 C 0.4687(6) 0.2767(5) 0.4270(3) 0.0285(14) Uani 1 1 d . A . H52 H 0.5284 0.2550 0.3947 0.034 Uiso 1 1 calc R . . C53 C 0.5015(6) 0.2710(6) 0.4891(3) 0.0333(16) Uani 1 1 d . . . H53 H 0.5837 0.2474 0.4986 0.040 Uiso 1 1 calc R A . C54 C 0.4150(6) 0.2997(6) 0.5365(3) 0.0367(17) Uani 1 1 d . A . H54 H 0.4373 0.2952 0.5788 0.044 Uiso 1 1 calc R . . C55 C 0.2947(6) 0.3353(6) 0.5223(3) 0.0420(18) Uani 1 1 d . . . H55 H 0.2351 0.3545 0.5552 0.050 Uiso 1 1 calc R A . C56 C 0.2617(6) 0.3429(6) 0.4609(3) 0.0360(17) Uani 1 1 d . A . H56 H 0.1794 0.3679 0.4517 0.043 Uiso 1 1 calc R . . C1S C -0.0784(10) 0.8708(14) 0.0804(8) 0.091(3) Uani 0.61(2) 1 d PGDU B 1 C2S C -0.1989(12) 0.8820(14) 0.0781(15) 0.099(5) Uani 0.61(2) 1 d PGDU B 1 H2S H -0.2227 0.8224 0.0761 0.119 Uiso 0.61(2) 1 calc PR B 1 C3S C -0.2844(9) 0.9803(16) 0.0788(18) 0.114(7) Uani 0.61(2) 1 d PGDU B 1 H3S H -0.3667 0.9880 0.0772 0.137 Uiso 0.61(2) 1 calc PR B 1 C4S C -0.2495(14) 1.0675(14) 0.0818(14) 0.114(4) Uani 0.61(2) 1 d PGDU B 1 H4S H -0.3080 1.1347 0.0822 0.137 Uiso 0.61(2) 1 calc PR B 1 C5S C -0.1290(16) 1.0563(15) 0.0840(11) 0.096(4) Uani 0.61(2) 1 d PGDU B 1 H5S H -0.1052 1.1159 0.0860 0.116 Uiso 0.61(2) 1 calc PR B 1 C6S C -0.0435(11) 0.9580(17) 0.0834(9) 0.094(3) Uani 0.61(2) 1 d PGDU B 1 H6S H 0.0389 0.9504 0.0849 0.113 Uiso 0.61(2) 1 calc PR B 1 C7S C 0.0111(17) 0.7572(16) 0.0824(12) 0.113(5) Uani 0.61(2) 1 d PGDU B 1 H7D H 0.0714 0.7425 0.1140 0.170 Uiso 0.61(2) 1 calc PR B 1 H7E H 0.0505 0.7529 0.0394 0.170 Uiso 0.61(2) 1 calc PR B 1 H7F H -0.0322 0.7045 0.0949 0.170 Uiso 0.61(2) 1 calc PR B 1 C1D C -0.0906(18) 0.833(2) 0.0855(17) 0.091(3) Uani 0.39(2) 1 d PGDU B 3 C2D C -0.2146(17) 0.869(2) 0.093(3) 0.099(5) Uani 0.39(2) 1 d PGDU B 3 H2D H -0.2593 0.8209 0.0971 0.119 Uiso 0.39(2) 1 calc PR B 3 C3D C -0.2730(16) 0.976(2) 0.093(3) 0.114(7) Uani 0.39(2) 1 d PGDU B 3 H3D H -0.3578 1.0007 0.0980 0.137 Uiso 0.39(2) 1 calc PR B 3 C4D C -0.208(3) 1.046(2) 0.087(2) 0.114(4) Uani 0.39(2) 1 d PGDU B 3 H4D H -0.2475 1.1195 0.0869 0.137 Uiso 0.39(2) 1 calc PR B 3 C5D C -0.084(2) 1.010(2) 0.0794(17) 0.096(4) Uani 0.39(2) 1 d PGDU B 3 H5D H -0.0388 1.0585 0.0749 0.116 Uiso 0.39(2) 1 calc PR B 3 C6D C -0.0251(15) 0.903(3) 0.0788(14) 0.094(3) Uani 0.39(2) 1 d PGDU B 3 H6D H 0.0597 0.8787 0.0739 0.113 Uiso 0.39(2) 1 calc PR B 3 C7D C -0.025(3) 0.712(2) 0.089(2) 0.113(5) Uani 0.39(2) 1 d PDU B 3 H7G H -0.0798 0.6713 0.1072 0.170 Uiso 0.39(2) 1 calc PR B 3 H7H H 0.0439 0.6891 0.1162 0.170 Uiso 0.39(2) 1 calc PR B 3 H7I H 0.0030 0.7005 0.0450 0.170 Uiso 0.39(2) 1 calc PR B 3 C8S C 0.7613(11) 0.0156(10) 0.4667(7) 0.042(3) Uani 0.621(11) 1 d PGU C 1 C9S C 0.8149(11) 0.0346(10) 0.5155(5) 0.057(4) Uani 0.621(11) 1 d PGU C 1 H9S H 0.8229 -0.0122 0.5569 0.069 Uiso 0.621(11) 1 calc PR C 1 C10S C 0.8568(11) 0.1221(11) 0.5039(6) 0.069(4) Uani 0.621(11) 1 d PGU C 1 H10S H 0.8934 0.1351 0.5372 0.083 Uiso 0.621(11) 1 calc PR C 1 C11S C 0.8451(13) 0.1906(12) 0.4434(7) 0.066(4) Uani 0.621(11) 1 d PGU C 1 H11S H 0.8737 0.2504 0.4354 0.079 Uiso 0.621(11) 1 calc PR C 1 C12S C 0.7915(15) 0.1716(15) 0.3946(5) 0.051(3) Uani 0.621(11) 1 d PGU C 1 H12S H 0.7836 0.2184 0.3533 0.061 Uiso 0.621(11) 1 calc PR C 1 C13S C 0.7497(14) 0.0841(14) 0.4063(6) 0.046(3) Uani 0.621(11) 1 d PGU C 1 H13S H 0.7131 0.0711 0.3729 0.055 Uiso 0.621(11) 1 calc PR C 1 C14S C 0.7161(12) -0.0744(11) 0.4783(6) 0.054(3) Uani 0.621(11) 1 d PU C 1 H14D H 0.7693 -0.1353 0.5067 0.081 Uiso 0.621(11) 1 calc PR C 1 H14E H 0.7126 -0.0934 0.4370 0.081 Uiso 0.621(11) 1 calc PR C 1 H14F H 0.6358 -0.0556 0.4992 0.081 Uiso 0.621(11) 1 calc PR C 1 C8D C 0.846(2) 0.1611(17) 0.4640(9) 0.042(3) Uani 0.379(11) 1 d PGU C 3 C9D C 0.794(3) 0.158(3) 0.4093(8) 0.057(4) Uani 0.379(11) 1 d PGU C 3 H9D H 0.7860 0.2146 0.3723 0.069 Uiso 0.379(11) 1 calc PR C 3 C10D C 0.755(3) 0.072(3) 0.4087(12) 0.069(4) Uani 0.379(11) 1 d PGU C 3 H10D H 0.7199 0.0701 0.3713 0.083 Uiso 0.379(11) 1 calc PR C 3 C11D C 0.768(2) -0.011(2) 0.4628(16) 0.066(4) Uani 0.379(11) 1 d PGU C 3 H11D H 0.7407 -0.0693 0.4624 0.079 Uiso 0.379(11) 1 calc PR C 3 C12D C 0.819(2) -0.0076(15) 0.5175(12) 0.051(3) Uani 0.379(11) 1 d PGU C 3 H12D H 0.8275 -0.0642 0.5544 0.061 Uiso 0.379(11) 1 calc PR C 3 C13D C 0.8583(19) 0.0783(15) 0.5180(7) 0.046(3) Uani 0.379(11) 1 d PGU C 3 H13D H 0.8936 0.0803 0.5554 0.055 Uiso 0.379(11) 1 calc PR C 3 C14D C 0.890(2) 0.2552(18) 0.4617(10) 0.054(3) Uani 0.379(11) 1 d PU C 3 H14D' H 0.8502 0.3146 0.4274 0.081 Uiso 0.379(11) 1 calc PR C 3 H14E' H 0.9763 0.2348 0.4528 0.081 Uiso 0.379(11) 1 calc PR C 3 H14F' H 0.8705 0.2770 0.5036 0.081 Uiso 0.379(11) 1 calc PR C 3 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 W1 0.01871(13) 0.03256(16) 0.02106(13) -0.00737(11) -0.00201(10) -0.01122(11) W2 0.01709(13) 0.03678(17) 0.02186(14) -0.00456(11) -0.00386(10) -0.01045(11) S1 0.0195(8) 0.0420(10) 0.0329(9) -0.0133(7) -0.0021(7) -0.0129(7) S2 0.0274(8) 0.0476(11) 0.0241(8) -0.0110(7) 0.0010(7) -0.0171(8) S3 0.0236(8) 0.0380(9) 0.0228(8) -0.0045(7) -0.0056(6) -0.0148(7) S4 0.0261(8) 0.0444(10) 0.0299(9) 0.0033(7) -0.0086(7) -0.0185(8) S5 0.0207(8) 0.0501(11) 0.0358(9) -0.0073(8) 0.0011(7) -0.0085(8) S6 0.0219(8) 0.0333(9) 0.0255(8) -0.0073(7) -0.0040(6) -0.0104(7) C1 0.027(4) 0.042(4) 0.039(4) -0.019(3) 0.010(3) -0.014(3) C2 0.042(4) 0.048(5) 0.035(4) -0.016(3) 0.010(3) -0.024(4) C3 0.081(7) 0.058(6) 0.052(5) -0.025(4) 0.028(5) -0.041(5) C4 0.096(8) 0.066(6) 0.070(6) -0.036(5) 0.034(6) -0.063(6) C5 0.074(7) 0.079(7) 0.058(6) -0.039(5) 0.018(5) -0.049(6) C6 0.035(4) 0.062(5) 0.049(5) -0.030(4) 0.012(4) -0.029(4) C7 0.045(5) 0.077(6) 0.059(5) -0.034(5) -0.010(4) -0.026(4) C8 0.040(4) 0.062(5) 0.022(3) -0.014(3) 0.008(3) -0.029(4) C9 0.050(5) 0.064(5) 0.031(4) -0.013(4) 0.006(3) -0.033(4) C10 0.062(6) 0.083(7) 0.042(5) -0.031(5) 0.010(4) -0.045(5) C11 0.051(5) 0.118(9) 0.026(4) -0.020(5) 0.004(4) -0.045(6) C12 0.043(5) 0.089(7) 0.028(4) -0.001(4) -0.006(3) -0.028(5) C13 0.034(4) 0.066(5) 0.022(3) -0.006(3) 0.004(3) -0.025(4) C14 0.043(5) 0.056(5) 0.044(5) 0.004(4) 0.004(4) -0.011(4) C15 0.032(4) 0.042(4) 0.024(3) -0.012(3) 0.000(3) -0.023(3) C16 0.033(4) 0.044(4) 0.037(4) -0.005(3) -0.009(3) -0.016(3) C17 0.053(5) 0.039(4) 0.048(5) -0.008(4) -0.012(4) -0.020(4) C18 0.076(6) 0.057(6) 0.043(5) -0.018(4) -0.003(4) -0.042(5) C19 0.057(5) 0.062(6) 0.032(4) -0.014(4) -0.003(4) -0.039(4) C20 0.035(4) 0.056(5) 0.031(4) -0.007(3) -0.002(3) -0.029(4) C21 0.034(4) 0.071(6) 0.031(4) -0.002(4) -0.014(3) -0.027(4) C22 0.020(3) 0.045(4) 0.031(4) -0.007(3) 0.001(3) -0.017(3) C23 0.016(3) 0.043(4) 0.038(4) -0.012(3) -0.002(3) -0.007(3) C24 0.024(4) 0.055(5) 0.033(4) -0.002(3) -0.004(3) -0.013(3) C25 0.027(4) 0.073(6) 0.033(4) -0.011(4) -0.005(3) -0.023(4) C26 0.040(4) 0.049(5) 0.044(4) -0.008(4) -0.013(4) -0.020(4) C27 0.029(4) 0.044(4) 0.036(4) -0.005(3) -0.007(3) -0.017(3) C28 0.047(5) 0.041(5) 0.075(6) -0.003(4) -0.021(4) -0.016(4) C29 0.015(3) 0.054(5) 0.047(4) -0.013(4) 0.003(3) -0.005(3) C30 0.028(4) 0.054(5) 0.041(4) -0.014(4) 0.001(3) 0.000(3) C31 0.027(4) 0.050(5) 0.058(5) -0.016(4) -0.002(4) 0.001(3) C32 0.026(4) 0.059(6) 0.070(6) -0.022(5) -0.002(4) -0.005(4) C33 0.026(4) 0.076(6) 0.072(6) -0.043(5) 0.001(4) -0.018(4) C34 0.021(4) 0.083(6) 0.044(4) -0.026(4) 0.001(3) -0.019(4) C35 0.031(7) 0.097(11) 0.038(7) -0.031(7) -0.002(5) -0.008(7) C29D 0.015(3) 0.054(5) 0.047(4) -0.013(4) 0.003(3) -0.005(3) C34D 0.021(4) 0.083(6) 0.044(4) -0.026(4) 0.001(3) -0.019(4) C33D 0.026(4) 0.076(6) 0.072(6) -0.043(5) 0.001(4) -0.018(4) C32D 0.026(4) 0.059(6) 0.070(6) -0.022(5) -0.002(4) -0.005(4) C31D 0.027(4) 0.050(5) 0.058(5) -0.016(4) -0.002(4) 0.001(3) C30D 0.028(4) 0.054(5) 0.041(4) -0.014(4) 0.001(3) 0.000(3) C35D 0.07(2) 0.048(18) 0.09(2) 0.014(16) 0.014(18) 0.017(15) C36 0.021(3) 0.040(4) 0.025(3) -0.010(3) -0.004(3) -0.010(3) C37 0.021(3) 0.034(4) 0.034(4) -0.012(3) -0.003(3) -0.005(3) C38 0.030(4) 0.046(5) 0.035(4) -0.016(3) -0.008(3) -0.008(3) C39 0.032(4) 0.054(5) 0.043(4) -0.025(4) -0.010(3) -0.008(3) C40 0.034(4) 0.031(4) 0.051(5) -0.016(3) -0.007(3) -0.005(3) C41 0.025(3) 0.037(4) 0.040(4) -0.009(3) -0.013(3) -0.003(3) C42 0.049(5) 0.037(4) 0.047(5) -0.002(4) -0.009(4) -0.014(4) C43 0.019(3) 0.035(4) 0.026(3) -0.005(3) -0.006(2) -0.015(3) C44 0.019(3) 0.037(4) 0.022(3) -0.009(3) -0.003(2) -0.014(3) C45 0.024(3) 0.035(4) 0.028(3) -0.009(3) -0.008(3) -0.009(3) C46 0.037(4) 0.042(4) 0.038(4) -0.008(3) -0.002(3) -0.016(3) C47 0.065(6) 0.031(4) 0.051(5) -0.008(4) -0.008(4) -0.012(4) C48 0.056(5) 0.036(5) 0.058(5) -0.011(4) -0.019(4) 0.003(4) C49 0.048(5) 0.046(5) 0.040(4) -0.018(4) -0.005(4) 0.001(4) C50 0.032(4) 0.049(5) 0.031(4) -0.008(3) -0.006(3) -0.012(3) C51 0.022(3) 0.037(4) 0.023(3) -0.009(3) -0.007(3) -0.005(3) C52 0.025(3) 0.037(4) 0.026(3) -0.012(3) 0.001(3) -0.009(3) C53 0.024(3) 0.050(4) 0.028(3) -0.009(3) -0.010(3) -0.010(3) C54 0.033(4) 0.053(5) 0.022(3) -0.008(3) -0.010(3) -0.008(3) C55 0.025(4) 0.065(5) 0.031(4) -0.013(4) 0.002(3) -0.008(3) C56 0.021(3) 0.066(5) 0.024(3) -0.016(3) -0.005(3) -0.012(3) C1S 0.098(5) 0.149(7) 0.045(6) -0.027(8) -0.017(6) -0.053(5) C2S 0.098(5) 0.167(8) 0.059(15) -0.050(9) -0.003(7) -0.060(5) C3S 0.088(5) 0.173(8) 0.11(2) -0.066(11) 0.022(7) -0.065(5) C4S 0.087(6) 0.170(9) 0.113(11) -0.061(11) 0.023(11) -0.064(5) C5S 0.087(6) 0.158(8) 0.067(9) -0.048(11) 0.023(10) -0.062(6) C6S 0.095(5) 0.154(9) 0.054(8) -0.036(11) -0.010(7) -0.054(5) C7S 0.116(7) 0.147(8) 0.091(11) -0.025(12) -0.045(11) -0.046(5) C1D 0.098(5) 0.149(7) 0.045(6) -0.027(8) -0.017(6) -0.053(5) C2D 0.098(5) 0.167(8) 0.059(15) -0.050(9) -0.003(7) -0.060(5) C3D 0.088(5) 0.173(8) 0.11(2) -0.066(11) 0.022(7) -0.065(5) C4D 0.087(6) 0.170(9) 0.113(11) -0.061(11) 0.023(11) -0.064(5) C5D 0.087(6) 0.158(8) 0.067(9) -0.048(11) 0.023(10) -0.062(6) C6D 0.095(5) 0.154(9) 0.054(8) -0.036(11) -0.010(7) -0.054(5) C7D 0.116(7) 0.147(8) 0.091(11) -0.025(12) -0.045(11) -0.046(5) C8S 0.032(7) 0.047(7) 0.036(5) -0.013(5) -0.006(5) 0.005(5) C9S 0.048(9) 0.071(9) 0.042(6) -0.014(7) -0.017(6) 0.004(6) C10S 0.036(8) 0.101(12) 0.074(9) -0.031(8) -0.029(8) -0.007(8) C11S 0.044(9) 0.081(12) 0.079(9) -0.038(7) 0.012(8) -0.017(8) C12S 0.033(7) 0.061(7) 0.047(6) -0.015(6) 0.010(6) 0.000(5) C13S 0.038(8) 0.058(7) 0.033(5) -0.011(5) 0.004(5) -0.002(5) C14S 0.049(7) 0.066(7) 0.044(6) -0.011(5) 0.013(5) -0.019(6) C8D 0.032(7) 0.047(7) 0.036(5) -0.013(5) -0.006(5) 0.005(5) C9D 0.048(9) 0.071(9) 0.042(6) -0.014(7) -0.017(6) 0.004(6) C10D 0.036(8) 0.101(12) 0.074(9) -0.031(8) -0.029(8) -0.007(8) C11D 0.044(9) 0.081(12) 0.079(9) -0.038(7) 0.012(8) -0.017(8) C12D 0.033(7) 0.061(7) 0.047(6) -0.015(6) 0.010(6) 0.000(5) C13D 0.038(8) 0.058(7) 0.033(5) -0.011(5) 0.004(5) -0.002(5) C14D 0.049(7) 0.066(7) 0.044(6) -0.011(5) 0.013(5) -0.019(6) _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 W1 C43 1.983(6) . ? W1 S2 2.3243(16) . ? W1 S1 2.3561(15) . ? W1 S6 2.3913(16) . ? W1 S3 2.5163(15) . ? W1 C44 2.573(6) . ? W1 W2 2.6231(4) . ? W2 C44 1.976(6) . ? W2 S5 2.3232(18) . ? W2 S4 2.3655(17) . ? W2 S3 2.4102(15) . ? W2 S6 2.5072(16) . ? W2 C43 2.545(6) . ? S1 C1 1.768(7) . ? S2 C8 1.780(7) . ? S3 C15 1.794(6) . ? S4 C22 1.778(6) . ? S5 C29 1.774(8) . ? S6 C36 1.795(6) . ? C1 C2 1.374(10) . ? C1 C6 1.421(10) . ? C2 C3 1.393(10) . ? C2 H2 0.9500 . ? C3 C4 1.378(13) . ? C3 H3 0.9500 . ? C4 C5 1.380(13) . ? C4 H4 0.9500 . ? C5 C6 1.382(11) . ? C5 H5 0.9500 . ? C6 C7 1.469(12) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C13 1.388(11) . ? C8 C9 1.405(10) . ? C9 C10 1.387(10) . ? C9 H9 0.9500 . ? C10 C11 1.375(13) . ? C10 H10 0.9500 . ? C11 C12 1.384(13) . ? C11 H11 0.9500 . ? C12 C13 1.377(10) . ? C12 H12 0.9500 . ? C13 C14 1.491(11) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.386(10) . ? C15 C20 1.403(9) . ? C16 C17 1.380(10) . ? C16 H16 0.9500 . ? C17 C18 1.381(10) . ? C17 H17 0.9500 . ? C18 C19 1.389(12) . ? C18 H18 0.9500 . ? C19 C20 1.394(10) . ? C19 H19 0.9500 . ? C20 C21 1.489(10) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C27 1.404(10) . ? C22 C23 1.413(9) . ? C23 C24 1.375(9) . ? C23 H23 0.9500 . ? C24 C25 1.385(11) . ? C24 H24 0.9500 . ? C25 C26 1.370(11) . ? C25 H25 0.9500 . ? C26 C27 1.387(9) . ? C26 H26 0.9500 . ? C27 C28 1.508(10) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C34 1.396(8) . ? C29 C30 1.415(8) . ? C30 C31 1.395(9) . ? C30 H30 0.9500 . ? C31 C32 1.363(9) . ? C31 H31 0.9500 . ? C32 C33 1.376(10) . ? C32 H32 0.9500 . ? C33 C34 1.408(10) . ? C33 H33 0.9500 . ? C34 C35 1.544(13) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C35D H35D 0.9800 . ? C35D H35E 0.9800 . ? C35D H35F 0.9800 . ? C36 C37 1.383(9) . ? C36 C41 1.392(9) . ? C37 C38 1.391(9) . ? C37 H37 0.9500 . ? C38 C39 1.388(10) . ? C38 H38 0.9500 . ? C39 C40 1.362(10) . ? C39 H39 0.9500 . ? C40 C41 1.389(9) . ? C40 H40 0.9500 . ? C41 C42 1.528(10) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.419(8) . ? C43 C45 1.468(9) . ? C44 C51 1.473(8) . ? C45 C50 1.395(9) . ? C45 C46 1.396(9) . ? C46 C47 1.375(10) . ? C46 H46 0.9500 . ? C47 C48 1.378(12) . ? C47 H47 0.9500 . ? C48 C49 1.369(12) . ? C48 H48 0.9500 . ? C49 C50 1.384(10) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C56 1.385(9) . ? C51 C52 1.409(8) . ? C52 C53 1.397(8) . ? C52 H52 0.9500 . ? C53 C54 1.377(9) . ? C53 H53 0.9500 . ? C54 C55 1.392(9) . ? C54 H54 0.9500 . ? C55 C56 1.378(9) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.5555 . ? C2S C3S 1.3900 . ? C2S H2S 0.9500 . ? C3S C4S 1.3900 . ? C3S H3S 0.9500 . ? C4S C5S 1.3900 . ? C4S H4S 0.9500 . ? C5S C6S 1.3900 . ? C5S H5S 0.9500 . ? C6S H6S 0.9500 . ? C7S H7D 0.9800 . ? C7S H7E 0.9800 . ? C7S H7F 0.9800 . ? C1D C2D 1.3900 . ? C1D C6D 1.3900 . ? C1D C7D 1.5553 . ? C2D C3D 1.3900 . ? C2D H2D 0.9500 . ? C3D C4D 1.3900 . ? C3D H3D 0.9500 . ? C4D C5D 1.3900 . ? C4D H4D 0.9500 . ? C5D C6D 1.3900 . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C7D H7G 0.9800 . ? C7D H7H 0.9800 . ? C7D H7I 0.9800 . ? C8S C9S 1.3900 . ? C8S C13S 1.3900 . ? C8S C14S 1.446(18) . ? C9S C10S 1.3900 . ? C9S H9S 0.9500 . ? C10S C11S 1.3900 . ? C10S H10S 0.9500 . ? C11S C12S 1.3900 . ? C11S H11S 0.9500 . ? C12S C13S 1.3900 . ? C12S H12S 0.9500 . ? C13S H13S 0.9500 . ? C14S H14D 0.9800 . ? C14S H14E 0.9800 . ? C14S H14F 0.9800 . ? C8D C9D 1.3900 . ? C8D C13D 1.3900 . ? C8D C14D 1.51(3) . ? C9D C10D 1.3900 . ? C9D H9D 0.9500 . ? C10D C11D 1.3900 . ? C10D H10D 0.9500 . ? C11D C12D 1.3900 . ? C11D H11D 0.9500 . ? C12D C13D 1.3900 . ? C12D H12D 0.9500 . ? C13D H13D 0.9500 . ? C14D H14D 0.9800 . ? C14D H14E 0.9800 . ? C14D H14F 0.9800 . ? 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 C43 W1 S2 119.20(19) . . ? C43 W1 S1 88.54(17) . . ? S2 W1 S1 90.27(6) . . ? C43 W1 S6 118.40(19) . . ? S2 W1 S6 121.77(6) . . ? S1 W1 S6 99.00(6) . . ? C43 W1 S3 96.08(17) . . ? S2 W1 S3 90.84(5) . . ? S1 W1 S3 173.97(6) . . ? S6 W1 S3 75.41(5) . . ? C43 W1 C44 33.2(2) . . ? S2 W1 C44 152.12(15) . . ? S1 W1 C44 85.96(13) . . ? S6 W1 C44 86.09(15) . . ? S3 W1 C44 95.78(13) . . ? C43 W1 W2 65.37(18) . . ? S2 W1 W2 146.28(4) . . ? S1 W1 W2 123.40(4) . . ? S6 W1 W2 59.79(4) . . ? S3 W1 W2 55.89(4) . . ? C44 W1 W2 44.68(13) . . ? C44 W2 S5 114.50(18) . . ? C44 W2 S4 91.33(18) . . ? S5 W2 S4 90.19(7) . . ? C44 W2 S3 118.51(18) . . ? S5 W2 S3 126.31(6) . . ? S4 W2 S3 96.41(6) . . ? C44 W2 S6 97.61(18) . . ? S5 W2 S6 90.32(6) . . ? S4 W2 S6 169.93(5) . . ? S3 W2 S6 75.25(5) . . ? C44 W2 C43 33.7(2) . . ? S5 W2 C43 148.08(14) . . ? S4 W2 C43 88.56(14) . . ? S3 W2 C43 85.48(14) . . ? S6 W2 C43 96.28(14) . . ? C44 W2 W1 66.32(17) . . ? S5 W2 W1 144.34(5) . . ? S4 W2 W1 125.28(5) . . ? S3 W2 W1 59.81(4) . . ? S6 W2 W1 55.51(4) . . ? C43 W2 W1 45.08(14) . . ? C1 S1 W1 116.7(2) . . ? C8 S2 W1 115.9(2) . . ? C15 S3 W2 116.7(2) . . ? C15 S3 W1 118.7(2) . . ? W2 S3 W1 64.30(4) . . ? C22 S4 W2 112.4(2) . . ? C29 S5 W2 117.4(2) . . ? C36 S6 W1 115.4(2) . . ? C36 S6 W2 120.6(2) . . ? W1 S6 W2 64.70(4) . . ? C2 C1 C6 121.7(7) . . ? C2 C1 S1 123.2(6) . . ? C6 C1 S1 115.1(6) . . ? C1 C2 C3 119.9(7) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 119.9(9) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 119.0(8) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C4 C5 C6 123.7(8) . . ? C4 C5 H5 118.1 . . ? C6 C5 H5 118.1 . . ? C5 C6 C1 115.7(8) . . ? C5 C6 C7 121.5(7) . . ? C1 C6 C7 122.8(7) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C13 C8 C9 120.4(7) . . ? C13 C8 S2 121.4(6) . . ? C9 C8 S2 118.1(6) . . ? C10 C9 C8 119.7(8) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C11 C10 C9 119.8(8) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C12 119.7(7) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C13 C12 C11 122.0(8) . . ? C13 C12 H12 119.0 . . ? C11 C12 H12 119.0 . . ? C12 C13 C8 118.3(8) . . ? C12 C13 C14 120.1(8) . . ? C8 C13 C14 121.6(7) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 121.1(6) . . ? C16 C15 S3 121.6(5) . . ? C20 C15 S3 117.2(5) . . ? C17 C16 C15 120.7(7) . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C16 C17 C18 119.4(8) . . ? C16 C17 H17 120.3 . . ? C18 C17 H17 120.3 . . ? C17 C18 C19 119.9(7) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C18 C19 C20 122.0(7) . . ? C18 C19 H19 119.0 . . ? C20 C19 H19 119.0 . . ? C19 C20 C15 116.9(7) . . ? C19 C20 C21 119.9(6) . . ? C15 C20 C21 123.3(6) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C27 C22 C23 119.7(6) . . ? C27 C22 S4 117.6(5) . . ? C23 C22 S4 122.7(5) . . ? C24 C23 C22 120.2(7) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C25 120.2(7) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C26 C25 C24 119.5(7) . . ? C26 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? C25 C26 C27 122.6(7) . . ? C25 C26 H26 118.7 . . ? C27 C26 H26 118.7 . . ? C26 C27 C22 117.8(7) . . ? C26 C27 C28 121.3(7) . . ? C22 C27 C28 120.9(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C34 C29 C30 120.2(8) . . ? C34 C29 S5 121.4(6) . . ? C30 C29 S5 118.1(5) . . ? C31 C30 C29 118.9(7) . . ? C31 C30 H30 120.6 . . ? C29 C30 H30 120.6 . . ? C32 C31 C30 121.0(8) . . ? C32 C31 H31 119.5 . . ? C30 C31 H31 119.5 . . ? C31 C32 C33 120.5(8) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C32 C33 C34 120.9(7) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C29 C34 C33 118.5(7) . . ? C29 C34 C35 123.5(8) . . ? C33 C34 C35 118.0(8) . . ? H35D C35D H35E 109.5 . . ? H35D C35D H35F 109.5 . . ? H35E C35D H35F 109.5 . . ? C37 C36 C41 121.2(6) . . ? C37 C36 S6 120.5(5) . . ? C41 C36 S6 118.3(5) . . ? C36 C37 C38 119.9(7) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C39 C38 C37 119.0(7) . . ? C39 C38 H38 120.5 . . ? C37 C38 H38 120.5 . . ? C40 C39 C38 120.6(7) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C39 C40 C41 121.6(7) . . ? C39 C40 H40 119.2 . . ? C41 C40 H40 119.2 . . ? C40 C41 C36 117.8(6) . . ? C40 C41 C42 120.1(7) . . ? C36 C41 C42 122.1(6) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C45 125.9(6) . . ? C44 C43 W1 96.9(4) . . ? C45 C43 W1 136.8(5) . . ? C44 C43 W2 50.6(3) . . ? C45 C43 W2 140.3(4) . . ? W1 C43 W2 69.54(19) . . ? C43 C44 C51 126.0(6) . . ? C43 C44 W2 95.7(4) . . ? C51 C44 W2 138.2(5) . . ? C43 C44 W1 49.9(3) . . ? C51 C44 W1 138.0(4) . . ? W2 C44 W1 69.00(18) . . ? C50 C45 C46 118.3(7) . . ? C50 C45 C43 121.2(6) . . ? C46 C45 C43 120.5(6) . . ? C47 C46 C45 120.6(7) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C46 C47 C48 120.3(8) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C49 C48 C47 120.1(8) . . ? C49 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C48 C49 C50 120.2(8) . . ? C48 C49 H49 119.9 . . ? C50 C49 H49 119.9 . . ? C49 C50 C45 120.5(7) . . ? C49 C50 H50 119.8 . . ? C45 C50 H50 119.8 . . ? C56 C51 C52 118.7(6) . . ? C56 C51 C44 121.6(6) . . ? C52 C51 C44 119.6(6) . . ? C53 C52 C51 120.1(6) . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C54 C53 C52 120.1(6) . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 119.9(6) . . ? C53 C54 H54 120.1 . . ? C55 C54 H54 120.1 . . ? C56 C55 C54 120.4(7) . . ? C56 C55 H55 119.8 . . ? C54 C55 H55 119.8 . . ? C55 C56 C51 120.8(6) . . ? C55 C56 H56 119.6 . . ? C51 C56 H56 119.6 . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 116.8 . . ? C6S C1S C7S 123.2 . . ? C1S C2S C3S 120.0 . . ? C1S C2S H2S 120.0 . . ? C3S C2S H2S 120.0 . . ? C4S C3S C2S 120.0 . . ? C4S C3S H3S 120.0 . . ? C2S C3S H3S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S H4S 120.0 . . ? C4S C5S C6S 120.0 . . ? C4S C5S H5S 120.0 . . ? C6S C5S H5S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? C2D C1D C6D 120.0 . . ? C2D C1D C7D 119.94(10) . . ? C6D C1D C7D 119.97(10) . . ? C1D C2D C3D 120.0 . . ? C1D C2D H2D 120.0 . . ? C3D C2D H2D 120.0 . . ? C2D C3D C4D 120.0 . . ? C2D C3D H3D 120.0 . . ? C4D C3D H3D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D H4D 120.0 . . ? C3D C4D H4D 120.0 . . ? C6D C5D C4D 120.0 . . ? C6D C5D H5D 120.0 . . ? C4D C5D H5D 120.0 . . ? C5D C6D C1D 120.0 . . ? C5D C6D H6D 120.0 . . ? C1D C6D H6D 120.0 . . ? C9S C8S C13S 120.0 . . ? C9S C8S C14S 120.7(10) . . ? C13S C8S C14S 119.3(10) . . ? C10S C9S C8S 120.0 . . ? C10S C9S H9S 120.0 . . ? C8S C9S H9S 120.0 . . ? C9S C10S C11S 120.0 . . ? C9S C10S H10S 120.0 . . ? C11S C10S H10S 120.0 . . ? C12S C11S C10S 120.0 . . ? C12S C11S H11S 120.0 . . ? C10S C11S H11S 120.0 . . ? C11S C12S C13S 120.0 . . ? C11S C12S H12S 120.0 . . ? C13S C12S H12S 120.0 . . ? C12S C13S C8S 120.0 . . ? C12S C13S H13S 120.0 . . ? C8S C13S H13S 120.0 . . ? C9D C8D C13D 120.0 . . ? C9D C8D C14D 118.0(16) . . ? C13D C8D C14D 122.0(16) . . ? C10D C9D C8D 120.0 . . ? C10D C9D H9D 120.0 . . ? C8D C9D H9D 120.0 . . ? C9D C10D C11D 120.0 . . ? C9D C10D H10D 120.0 . . ? C11D C10D H10D 120.0 . . ? C12D C11D C10D 120.0 . . ? C12D C11D H11D 120.0 . . ? C10D C11D H11D 120.0 . . ? C13D C12D C11D 120.0 . . ? C13D C12D H12D 120.0 . . ? C11D C12D H12D 120.0 . . ? C12D C13D C8D 120.0 . . ? C12D C13D H13D 120.0 . . ? C8D C13D H13D 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C43 W1 W2 C44 32.3(3) . . . . ? S2 W1 W2 C44 138.5(2) . . . . ? S1 W1 W2 C44 -38.1(2) . . . . ? S6 W1 W2 C44 -118.5(2) . . . . ? S3 W1 W2 C44 149.1(2) . . . . ? C43 W1 W2 S5 131.8(2) . . . . ? S2 W1 W2 S5 -121.95(12) . . . . ? S1 W1 W2 S5 61.43(10) . . . . ? S6 W1 W2 S5 -18.95(9) . . . . ? S3 W1 W2 S5 -111.37(9) . . . . ? C44 W1 W2 S5 99.5(2) . . . . ? C43 W1 W2 S4 -41.50(19) . . . . ? S2 W1 W2 S4 64.75(10) . . . . ? S1 W1 W2 S4 -111.87(7) . . . . ? S6 W1 W2 S4 167.75(6) . . . . ? S3 W1 W2 S4 75.33(7) . . . . ? C44 W1 W2 S4 -73.8(2) . . . . ? C43 W1 W2 S3 -116.83(19) . . . . ? S2 W1 W2 S3 -10.58(10) . . . . ? S1 W1 W2 S3 172.80(7) . . . . ? S6 W1 W2 S3 92.42(6) . . . . ? C44 W1 W2 S3 -149.1(2) . . . . ? C43 W1 W2 S6 150.75(19) . . . . ? S2 W1 W2 S6 -103.00(9) . . . . ? S1 W1 W2 S6 80.38(7) . . . . ? S3 W1 W2 S6 -92.42(6) . . . . ? C44 W1 W2 S6 118.5(2) . . . . ? S2 W1 W2 C43 106.3(2) . . . . ? S1 W1 W2 C43 -70.37(19) . . . . ? S6 W1 W2 C43 -150.75(19) . . . . ? S3 W1 W2 C43 116.83(19) . . . . ? C44 W1 W2 C43 -32.3(3) . . . . ? C43 W1 S1 C1 -165.4(3) . . . . ? S2 W1 S1 C1 75.4(2) . . . . ? S6 W1 S1 C1 -46.9(2) . . . . ? S3 W1 S1 C1 -25.3(6) . . . . ? C44 W1 S1 C1 -132.3(3) . . . . ? W2 W1 S1 C1 -106.5(2) . . . . ? C43 W1 S2 C8 100.8(4) . . . . ? S1 W1 S2 C8 -170.8(3) . . . . ? S6 W1 S2 C8 -70.0(3) . . . . ? S3 W1 S2 C8 3.3(3) . . . . ? C44 W1 S2 C8 107.4(4) . . . . ? W2 W1 S2 C8 12.1(3) . . . . ? C44 W2 S3 C15 78.4(3) . . . . ? S5 W2 S3 C15 -111.6(3) . . . . ? S4 W2 S3 C15 -16.6(3) . . . . ? S6 W2 S3 C15 169.1(3) . . . . ? C43 W2 S3 C15 71.4(3) . . . . ? W1 W2 S3 C15 110.7(3) . . . . ? C44 W2 S3 W1 -32.4(2) . . . . ? S5 W2 S3 W1 137.65(6) . . . . ? S4 W2 S3 W1 -127.38(5) . . . . ? S6 W2 S3 W1 58.38(4) . . . . ? C43 W2 S3 W1 -39.34(14) . . . . ? C43 W1 S3 C15 -53.1(3) . . . . ? S2 W1 S3 C15 66.4(2) . . . . ? S1 W1 S3 C15 167.0(5) . . . . ? S6 W1 S3 C15 -170.9(2) . . . . ? C44 W1 S3 C15 -86.5(3) . . . . ? W2 W1 S3 C15 -107.8(2) . . . . ? C43 W1 S3 W2 54.66(19) . . . . ? S2 W1 S3 W2 174.15(5) . . . . ? S1 W1 S3 W2 -85.3(5) . . . . ? S6 W1 S3 W2 -63.15(5) . . . . ? C44 W1 S3 W2 21.28(15) . . . . ? C44 W2 S4 C22 -164.7(3) . . . . ? S5 W2 S4 C22 80.8(2) . . . . ? S3 W2 S4 C22 -45.8(2) . . . . ? S6 W2 S4 C22 -12.1(4) . . . . ? C43 W2 S4 C22 -131.1(3) . . . . ? W1 W2 S4 C22 -103.1(2) . . . . ? C44 W2 S5 C29 99.0(3) . . . . ? S4 W2 S5 C29 -169.5(2) . . . . ? S3 W2 S5 C29 -71.4(3) . . . . ? S6 W2 S5 C29 0.4(2) . . . . ? C43 W2 S5 C29 102.9(4) . . . . ? W1 W2 S5 C29 16.0(3) . . . . ? C43 W1 S6 C36 83.2(3) . . . . ? S2 W1 S6 C36 -106.0(2) . . . . ? S1 W1 S6 C36 -10.0(2) . . . . ? S3 W1 S6 C36 172.3(2) . . . . ? C44 W1 S6 C36 75.3(3) . . . . ? W2 W1 S6 C36 113.5(2) . . . . ? C43 W1 S6 W2 -30.33(19) . . . . ? S2 W1 S6 W2 140.49(5) . . . . ? S1 W1 S6 W2 -123.56(5) . . . . ? S3 W1 S6 W2 58.74(4) . . . . ? C44 W1 S6 W2 -38.28(13) . . . . ? C44 W2 S6 C36 -51.4(3) . . . . ? S5 W2 S6 C36 63.3(2) . . . . ? S4 W2 S6 C36 156.2(4) . . . . ? S3 W2 S6 C36 -169.0(3) . . . . ? C43 W2 S6 C36 -85.4(3) . . . . ? W1 W2 S6 C36 -105.8(2) . . . . ? C44 W2 S6 W1 54.31(18) . . . . ? S5 W2 S6 W1 169.09(5) . . . . ? S4 W2 S6 W1 -98.0(3) . . . . ? S3 W2 S6 W1 -63.26(5) . . . . ? C43 W2 S6 W1 20.37(14) . . . . ? W1 S1 C1 C2 -21.3(7) . . . . ? W1 S1 C1 C6 160.0(4) . . . . ? C6 C1 C2 C3 -1.0(11) . . . . ? S1 C1 C2 C3 -179.6(6) . . . . ? C1 C2 C3 C4 -0.4(12) . . . . ? C2 C3 C4 C5 1.3(14) . . . . ? C3 C4 C5 C6 -0.7(15) . . . . ? C4 C5 C6 C1 -0.7(13) . . . . ? C4 C5 C6 C7 -179.1(9) . . . . ? C2 C1 C6 C5 1.5(11) . . . . ? S1 C1 C6 C5 -179.7(6) . . . . ? C2 C1 C6 C7 180.0(7) . . . . ? S1 C1 C6 C7 -1.3(10) . . . . ? W1 S2 C8 C13 83.5(6) . . . . ? W1 S2 C8 C9 -100.4(6) . . . . ? C13 C8 C9 C10 0.6(11) . . . . ? S2 C8 C9 C10 -175.6(6) . . . . ? C8 C9 C10 C11 -0.5(12) . . . . ? C9 C10 C11 C12 0.8(12) . . . . ? C10 C11 C12 C13 -1.3(13) . . . . ? C11 C12 C13 C8 1.3(12) . . . . ? C11 C12 C13 C14 -179.8(7) . . . . ? C9 C8 C13 C12 -1.0(11) . . . . ? S2 C8 C13 C12 175.0(6) . . . . ? C9 C8 C13 C14 -179.8(7) . . . . ? S2 C8 C13 C14 -3.8(10) . . . . ? W2 S3 C15 C16 -53.7(6) . . . . ? W1 S3 C15 C16 20.2(6) . . . . ? W2 S3 C15 C20 128.9(5) . . . . ? W1 S3 C15 C20 -157.3(4) . . . . ? C20 C15 C16 C17 0.1(11) . . . . ? S3 C15 C16 C17 -177.2(6) . . . . ? C15 C16 C17 C18 0.5(12) . . . . ? C16 C17 C18 C19 -1.5(12) . . . . ? C17 C18 C19 C20 1.8(12) . . . . ? C18 C19 C20 C15 -1.1(11) . . . . ? C18 C19 C20 C21 177.5(7) . . . . ? C16 C15 C20 C19 0.2(10) . . . . ? S3 C15 C20 C19 177.6(5) . . . . ? C16 C15 C20 C21 -178.4(7) . . . . ? S3 C15 C20 C21 -1.0(9) . . . . ? W2 S4 C22 C27 148.6(5) . . . . ? W2 S4 C22 C23 -32.3(6) . . . . ? C27 C22 C23 C24 0.7(10) . . . . ? S4 C22 C23 C24 -178.5(5) . . . . ? C22 C23 C24 C25 -1.8(10) . . . . ? C23 C24 C25 C26 1.9(11) . . . . ? C24 C25 C26 C27 -0.9(12) . . . . ? C25 C26 C27 C22 -0.2(11) . . . . ? C25 C26 C27 C28 178.6(7) . . . . ? C23 C22 C27 C26 0.3(10) . . . . ? S4 C22 C27 C26 179.5(5) . . . . ? C23 C22 C27 C28 -178.5(7) . . . . ? S4 C22 C27 C28 0.7(9) . . . . ? W2 S5 C29 C34 -113.7(4) . . . . ? W2 S5 C29 C30 72.6(4) . . . . ? C34 C29 C30 C31 0.2(8) . . . . ? S5 C29 C30 C31 174.0(5) . . . . ? C29 C30 C31 C32 -0.2(8) . . . . ? C30 C31 C32 C33 0.6(8) . . . . ? C31 C32 C33 C34 -1.0(8) . . . . ? C30 C29 C34 C33 -0.6(8) . . . . ? S5 C29 C34 C33 -174.2(4) . . . . ? C30 C29 C34 C35 178.7(6) . . . . ? S5 C29 C34 C35 5.1(8) . . . . ? C32 C33 C34 C29 1.0(8) . . . . ? C32 C33 C34 C35 -178.4(6) . . . . ? W1 S6 C36 C37 -56.1(6) . . . . ? W2 S6 C36 C37 18.3(6) . . . . ? W1 S6 C36 C41 124.2(5) . . . . ? W2 S6 C36 C41 -161.4(4) . . . . ? C41 C36 C37 C38 -0.9(10) . . . . ? S6 C36 C37 C38 179.4(5) . . . . ? C36 C37 C38 C39 -0.3(10) . . . . ? C37 C38 C39 C40 0.0(11) . . . . ? C38 C39 C40 C41 1.5(11) . . . . ? C39 C40 C41 C36 -2.6(11) . . . . ? C39 C40 C41 C42 178.0(7) . . . . ? C37 C36 C41 C40 2.3(10) . . . . ? S6 C36 C41 C40 -178.1(5) . . . . ? C37 C36 C41 C42 -178.3(6) . . . . ? S6 C36 C41 C42 1.4(9) . . . . ? S2 W1 C43 C44 174.3(3) . . . . ? S1 W1 C43 C44 84.9(3) . . . . ? S6 W1 C43 C44 -14.6(4) . . . . ? S3 W1 C43 C44 -91.3(3) . . . . ? W2 W1 C43 C44 -43.3(3) . . . . ? S2 W1 C43 C45 1.0(7) . . . . ? S1 W1 C43 C45 -88.5(6) . . . . ? S6 W1 C43 C45 172.1(5) . . . . ? S3 W1 C43 C45 95.4(6) . . . . ? C44 W1 C43 C45 -173.3(8) . . . . ? W2 W1 C43 C45 143.4(6) . . . . ? S2 W1 C43 W2 -142.37(8) . . . . ? S1 W1 C43 W2 128.13(9) . . . . ? S6 W1 C43 W2 28.69(17) . . . . ? S3 W1 C43 W2 -47.99(10) . . . . ? C44 W1 C43 W2 43.3(3) . . . . ? S5 W2 C43 C44 -6.5(5) . . . . ? S4 W2 C43 C44 -94.6(4) . . . . ? S3 W2 C43 C44 168.9(4) . . . . ? S6 W2 C43 C44 94.3(4) . . . . ? W1 W2 C43 C44 118.2(4) . . . . ? C44 W2 C43 C45 101.5(8) . . . . ? S5 W2 C43 C45 95.0(7) . . . . ? S4 W2 C43 C45 6.9(7) . . . . ? S3 W2 C43 C45 -89.6(7) . . . . ? S6 W2 C43 C45 -164.2(6) . . . . ? W1 W2 C43 C45 -140.3(7) . . . . ? C44 W2 C43 W1 -118.2(4) . . . . ? S5 W2 C43 W1 -124.7(2) . . . . ? S4 W2 C43 W1 147.24(14) . . . . ? S3 W2 C43 W1 50.69(13) . . . . ? S6 W2 C43 W1 -23.90(15) . . . . ? C45 C43 C44 C51 48.3(9) . . . . ? W1 C43 C44 C51 -126.1(6) . . . . ? W2 C43 C44 C51 177.6(8) . . . . ? C45 C43 C44 W2 -129.4(5) . . . . ? W1 C43 C44 W2 56.3(3) . . . . ? C45 C43 C44 W1 174.4(7) . . . . ? W2 C43 C44 W1 -56.3(3) . . . . ? S5 W2 C44 C43 176.2(3) . . . . ? S4 W2 C44 C43 85.4(4) . . . . ? S3 W2 C44 C43 -12.6(4) . . . . ? S6 W2 C44 C43 -89.9(4) . . . . ? W1 W2 C44 C43 -43.0(3) . . . . ? S5 W2 C44 C51 -0.9(8) . . . . ? S4 W2 C44 C51 -91.7(7) . . . . ? S3 W2 C44 C51 170.2(6) . . . . ? S6 W2 C44 C51 92.9(7) . . . . ? C43 W2 C44 C51 -177.1(9) . . . . ? W1 W2 C44 C51 139.9(7) . . . . ? S5 W2 C44 W1 -140.82(8) . . . . ? S4 W2 C44 W1 128.37(9) . . . . ? S3 W2 C44 W1 30.34(18) . . . . ? S6 W2 C44 W1 -46.97(10) . . . . ? C43 W2 C44 W1 43.0(3) . . . . ? S2 W1 C44 C43 -10.6(5) . . . . ? S1 W1 C44 C43 -93.5(4) . . . . ? S6 W1 C44 C43 167.2(4) . . . . ? S3 W1 C44 C43 92.3(4) . . . . ? W2 W1 C44 C43 117.6(4) . . . . ? C43 W1 C44 C51 102.4(8) . . . . ? S2 W1 C44 C51 91.8(7) . . . . ? S1 W1 C44 C51 8.9(6) . . . . ? S6 W1 C44 C51 -90.5(6) . . . . ? S3 W1 C44 C51 -165.4(6) . . . . ? W2 W1 C44 C51 -140.1(7) . . . . ? C43 W1 C44 W2 -117.6(4) . . . . ? S2 W1 C44 W2 -128.2(2) . . . . ? S1 W1 C44 W2 148.91(15) . . . . ? S6 W1 C44 W2 49.59(14) . . . . ? S3 W1 C44 W2 -25.30(16) . . . . ? C44 C43 C45 C50 -160.1(6) . . . . ? W1 C43 C45 C50 11.7(10) . . . . ? W2 C43 C45 C50 130.7(6) . . . . ? C44 C43 C45 C46 18.8(9) . . . . ? W1 C43 C45 C46 -169.4(5) . . . . ? W2 C43 C45 C46 -50.4(9) . . . . ? C50 C45 C46 C47 -1.7(10) . . . . ? C43 C45 C46 C47 179.4(6) . . . . ? C45 C46 C47 C48 2.3(12) . . . . ? C46 C47 C48 C49 -2.4(13) . . . . ? C47 C48 C49 C50 2.0(13) . . . . ? C48 C49 C50 C45 -1.5(11) . . . . ? C46 C45 C50 C49 1.3(10) . . . . ? C43 C45 C50 C49 -179.8(6) . . . . ? C43 C44 C51 C56 -161.7(7) . . . . ? W2 C44 C51 C56 14.7(11) . . . . ? W1 C44 C51 C56 130.7(7) . . . . ? C43 C44 C51 C52 20.6(10) . . . . ? W2 C44 C51 C52 -162.9(5) . . . . ? W1 C44 C51 C52 -46.9(10) . . . . ? C56 C51 C52 C53 -1.7(10) . . . . ? C44 C51 C52 C53 176.0(6) . . . . ? C51 C52 C53 C54 1.8(11) . . . . ? C52 C53 C54 C55 -0.6(11) . . . . ? C53 C54 C55 C56 -0.5(12) . . . . ? C54 C55 C56 C51 0.6(12) . . . . ? C52 C51 C56 C55 0.6(11) . . . . ? C44 C51 C56 C55 -177.2(7) . . . . ? C6S C1S C2S C3S 0.0 . . . . ? C7S C1S C2S C3S 177.5 . . . . ? C1S C2S C3S C4S 0.0 . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C4S C5S C6S C1S 0.0 . . . . ? C2S C1S C6S C5S 0.0 . . . . ? C7S C1S C6S C5S -177.4 . . . . ? C6D C1D C2D C3D 0.0 . . . . ? C7D C1D C2D C3D 177(2) . . . . ? C1D C2D C3D C4D 0.0 . . . . ? C2D C3D C4D C5D 0.0 . . . . ? C3D C4D C5D C6D 0.0 . . . . ? C4D C5D C6D C1D 0.0 . . . . ? C2D C1D C6D C5D 0.0 . . . . ? C7D C1D C6D C5D -177(2) . . . . ? C13S C8S C9S C10S 0.0 . . . . ? C14S C8S C9S C10S -179.3(11) . . . . ? C8S C9S C10S C11S 0.0 . . . . ? C9S C10S C11S C12S 0.0 . . . . ? C10S C11S C12S C13S 0.0 . . . . ? C11S C12S C13S C8S 0.0 . . . . ? C9S C8S C13S C12S 0.0 . . . . ? C14S C8S C13S C12S 179.3(11) . . . . ? C13D C8D C9D C10D 0.0 . . . . ? C14D C8D C9D C10D 179(2) . . . . ? C8D C9D C10D C11D 0.0 . . . . ? C9D C10D C11D C12D 0.0 . . . . ? C10D C11D C12D C13D 0.0 . . . . ? C11D C12D C13D C8D 0.0 . . . . ? C9D C8D C13D C12D 0.0 . . . . ? C14D C8D C13D C12D -179(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.797 _refine_diff_density_min -1.342 _refine_diff_density_rms 0.150