Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _audit_creation_date 'Wed Aug 29 15:46:25 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Hosoda, Asao' 'Miyake, Yasuhito' 'Nomura, Eisaku' 'Takagaki, Masafumi' 'Taniguchi, Hisaji' _publ_contact_author_name 'Dr Hisaji Taniguchi' _publ_contact_author_address ; Industrial Technology Center of Wakayama Prefecture 60 Ogura Wakayama 649-6261 JAPAN ; _publ_contact_author_email 'TANIGUTI@WAKAYAMA-KG.GO.JP' _publ_section_title ; A Novel Molecular Assembly Mode of Ferulic Acid Derivatives ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; #------------------------------------------------------------------------------ data_cs _database_code_CSD 171526 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H36 Cs N3 O18 ' _chemical_formula_moiety '?' _chemical_formula_weight 907.57 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.007(2) _cell_length_b 13.927(2) _cell_length_c 12.012(2) _cell_angle_alpha 98.457(5) _cell_angle_beta 103.291(4) _cell_angle_gamma 69.952(4) _cell_volume 1983.9(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9737 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 68.2 _cell_measurement_temperature 243.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 7.970 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.173 _exptl_absorpt_correction_T_max 0.451 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10921 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_theta_max 68.25 _diffrn_measured_fraction_theta_max 0.9091 _diffrn_reflns_theta_full 68.25 _diffrn_measured_fraction_theta_full 0.9091 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6622 _reflns_number_gt 5672 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.2156 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5672 _refine_ls_number_parameters 505 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.20000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0024 _refine_diff_density_max 2.08 _refine_diff_density_min -2.23 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cs' 'Cs' -0.746 7.905 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cs(1) Cs 0.47787(3) 0.36233(4) 0.71017(3) 0.0548(2) Uani 1.00 d . . . O(1) O 1.1152(4) 0.0485(5) 1.3995(4) 0.059(2) Uani 1.00 d . . . O(2) O 0.9684(4) 0.1402(4) 1.4786(4) 0.058(1) Uani 1.00 d . . . O(3) O 0.9094(4) -0.0712(4) 1.3288(4) 0.054(1) Uani 1.00 d . . . O(4) O 0.7605(5) 0.0196(5) 1.4038(5) 0.063(2) Uani 1.00 d . . . O(5) O 0.6458(4) 0.3139(4) 0.9289(4) 0.045(1) Uani 1.00 d . . . O(6) O 0.5828(5) 0.0850(5) 0.7654(5) 0.064(2) Uani 1.00 d . . . O(7) O 0.3771(4) 0.1879(4) 0.7557(4) 0.050(1) Uani 1.00 d . . . O(8) O 0.7491(4) 0.2714(4) 0.7596(4) 0.052(1) Uani 1.00 d . . . O(9) O 0.6298(7) 0.2914(6) 0.5279(5) 0.077(2) Uani 1.00 d . . . O(10) O 0.2539(5) 0.3305(6) 0.5868(5) 0.071(2) Uani 1.00 d . . . O(11) O -0.1175(6) 0.6964(7) 1.0479(8) 0.093(3) Uani 1.00 d . . . O(12) O -0.1627(6) 0.7444(7) 0.8740(9) 0.096(3) Uani 1.00 d . . . O(13) O 0.0899(7) 0.5801(8) 0.6140(7) 0.101(3) Uani 1.00 d . . . O(14) O 0.2585(6) 0.5659(5) 0.6921(6) 0.071(2) Uani 1.00 d . . . O(15) O 0.3206(4) 0.4488(4) 0.8769(5) 0.050(1) Uani 1.00 d . . . O(16) O 0.3708(6) 0.4604(6) 1.1120(6) 0.082(2) Uani 1.00 d . . . O(17) O 0.2341(9) 0.465(1) 1.1851(9) 0.137(4) Uani 1.00 d . . . O(18) O 0.3956(8) 0.3489(10) 0.4496(6) 0.114(3) Uani 1.00 d . . . N(1) N 0.2720(6) 0.4776(6) 1.1040(6) 0.061(2) Uani 1.00 d . . . N(2) N -0.0971(6) 0.6928(7) 0.9528(8) 0.072(3) Uani 1.00 d . . . N(3) N 0.1645(6) 0.5695(6) 0.6975(6) 0.061(2) Uani 1.00 d . . . C(1) C 0.8124(6) -0.0156(6) 1.3179(6) 0.046(2) Uani 1.00 d . . . C(2) C 0.7470(6) 0.0166(6) 1.2049(6) 0.049(2) Uani 1.00 d . . . C(3) C 0.6379(6) 0.0650(5) 1.1826(6) 0.047(2) Uani 1.00 d . . . C(4) C 0.5700(5) 0.0950(5) 1.0714(6) 0.041(2) Uani 1.00 d . . . C(5) C 0.4576(6) 0.1525(5) 1.0645(6) 0.044(2) Uani 1.00 d . . . C(6) C 0.3891(5) 0.1844(5) 0.9592(6) 0.042(2) Uani 1.00 d . . . C(7) C 0.4328(5) 0.1609(5) 0.8616(6) 0.042(2) Uani 1.00 d . . . C(8) C 0.5480(6) 0.1046(5) 0.8686(6) 0.044(2) Uani 1.00 d . . . C(9) C 0.6146(6) 0.0712(5) 0.9721(6) 0.046(2) Uani 1.00 d . . . C(10) C 0.6950(8) 0.0194(9) 0.7650(9) 0.080(3) Uani 1.00 d . . . C(11) C 0.2598(6) 0.2409(5) 0.7429(6) 0.044(2) Uani 1.00 d . . . C(12) C 0.2159(7) 0.2560(7) 0.6165(7) 0.060(2) Uani 1.00 d . . . C(13) C 1.0199(6) 0.1070(6) 1.3920(6) 0.045(2) Uani 1.00 d . . . C(14) C 0.9494(6) 0.1467(6) 1.2829(6) 0.047(2) Uani 1.00 d . . . C(15) C 0.9850(5) 0.1199(5) 1.1842(6) 0.044(2) Uani 1.00 d . . . C(16) C 0.9235(6) 0.1540(5) 1.0723(6) 0.041(2) Uani 1.00 d . . . C(17) C 0.8101(5) 0.2164(5) 1.0556(5) 0.037(2) Uani 1.00 d . . . C(18) C 0.7548(5) 0.2531(5) 0.9518(5) 0.037(2) Uani 1.00 d . . . C(19) C 0.8105(6) 0.2279(5) 0.8586(6) 0.042(2) Uani 1.00 d . . . C(20) C 0.9193(6) 0.1652(5) 0.8719(6) 0.046(2) Uani 1.00 d . . . C(21) C 0.9743(6) 0.1277(5) 0.9785(6) 0.046(2) Uani 1.00 d . . . C(22) C 0.5856(6) 0.3459(5) 1.0214(6) 0.042(2) Uani 1.00 d . . . C(23) C 0.8055(8) 0.2519(7) 0.6639(7) 0.065(2) Uani 1.00 d . . . C(24) C 0.7296(8) 0.3176(9) 0.5704(7) 0.073(3) Uani 1.00 d . . . C(25) C 0.2289(6) 0.5062(5) 0.8945(6) 0.043(2) Uani 1.00 d . . . C(26) C 0.1933(6) 0.5211(5) 1.0039(6) 0.047(2) Uani 1.00 d . . . C(27) C 0.0878(7) 0.5780(6) 1.0213(7) 0.054(2) Uani 1.00 d . . . C(28) C 0.0094(7) 0.6274(6) 0.9315(8) 0.058(2) Uani 1.00 d . . . C(29) C 0.0361(6) 0.6203(6) 0.8258(8) 0.053(2) Uani 1.00 d . . . C(30) C 0.1408(6) 0.5652(6) 0.8091(6) 0.048(2) Uani 1.00 d . . . C(31) C 0.224(1) 0.345(2) 0.4679(10) 0.126(6) Uani 1.00 d . . . C(32) C 0.294(2) 0.328(3) 0.410(1) 0.24(1) Uani 1.00 d . . . C(33) C 0.577(1) 0.3265(10) 0.4217(8) 0.083(3) Uani 1.00 d . . . C(34) C 0.476(1) 0.300(1) 0.3820(9) 0.105(5) Uani 1.00 d . . . H(1) H 0.7858 0.0004 1.1420 0.0561 Uiso 1.00 calc . . . H(2) H 0.6014 0.0820 1.2467 0.0552 Uiso 1.00 calc . . . H(3) H 0.4251 0.1699 1.1322 0.0511 Uiso 1.00 calc . . . H(4) H 0.3119 0.2242 0.9558 0.0487 Uiso 1.00 calc . . . H(5) H 0.6908 0.0313 0.9753 0.0567 Uiso 1.00 calc . . . H(6) H 0.7034 -0.0459 0.7877 0.0919 Uiso 1.00 calc . . . H(7) H 0.7097 0.0117 0.6895 0.0919 Uiso 1.00 calc . . . H(8) H 0.7454 0.0483 0.8164 0.0919 Uiso 1.00 calc . . . H(9) H 0.2234 0.2020 0.7681 0.0543 Uiso 1.00 calc . . . H(10) H 0.2465 0.3058 0.7845 0.0543 Uiso 1.00 calc . . . H(11) H 0.1359 0.2774 0.6008 0.0723 Uiso 1.00 calc . . . H(12) H 0.2424 0.1926 0.5722 0.0723 Uiso 1.00 calc . . . H(13) H 0.8765 0.1933 1.2828 0.0547 Uiso 1.00 calc . . . H(14) H 1.0583 0.0722 1.1876 0.0531 Uiso 1.00 calc . . . H(15) H 0.7713 0.2325 1.1184 0.0436 Uiso 1.00 calc . . . H(16) H 0.9574 0.1467 0.8085 0.0556 Uiso 1.00 calc . . . H(17) H 1.0500 0.0844 0.9880 0.0530 Uiso 1.00 calc . . . H(18) H 0.8743 0.2649 0.6872 0.0805 Uiso 1.00 calc . . . H(19) H 0.8203 0.1806 0.6358 0.0805 Uiso 1.00 calc . . . H(20) H 0.7688 0.3101 0.5085 0.0883 Uiso 1.00 calc . . . H(21) H 0.7119 0.3882 0.5999 0.0883 Uiso 1.00 calc . . . H(22) H 0.0672 0.5834 1.0936 0.0644 Uiso 1.00 calc . . . H(23) H -0.0196 0.6550 0.7642 0.0641 Uiso 1.00 calc . . . H(24) H 0.1720 0.3096 0.4350 0.1403 Uiso 1.00 calc . . . H(25) H 0.1831 0.4184 0.4627 0.1403 Uiso 1.00 calc . . . H(26) H 0.2628 0.3541 0.3384 0.2437 Uiso 1.00 calc . . . H(27) H 0.3182 0.2502 0.3940 0.2437 Uiso 1.00 calc . . . H(28) H 0.5585 0.3984 0.4256 0.0998 Uiso 1.00 calc . . . H(29) H 0.6238 0.2953 0.3680 0.0998 Uiso 1.00 calc . . . H(30) H 0.4910 0.2291 0.3791 0.1303 Uiso 1.00 calc . . . H(31) H 0.4424 0.3232 0.3058 0.1303 Uiso 1.00 calc . . . H(36) H 0.8028 -0.0382 1.4806 0.0796 Uiso 1.00 calc . . . H(37) H 1.0228 0.0897 1.5399 0.0796 Uiso 1.00 calc . . . H(38) H 0.5044 0.4208 0.9908 0.0796 Uiso 1.00 calc . . . H(39) H 0.5721 0.2869 1.0544 0.0796 Uiso 1.00 calc . . . H(40) H 0.6412 0.3874 1.1014 0.0796 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cs(1) 0.0394(3) 0.0852(4) 0.0313(3) -0.0096(2) 0.0047(2) 0.0066(2) O(1) 0.038(3) 0.084(4) 0.036(2) 0.004(3) 0.004(2) 0.009(2) O(2) 0.044(3) 0.073(3) 0.039(3) 0.009(3) 0.008(2) 0.010(2) O(3) 0.045(3) 0.069(3) 0.036(2) -0.004(3) 0.002(2) 0.010(2) O(4) 0.048(3) 0.087(4) 0.040(3) -0.009(3) 0.003(2) 0.003(3) O(5) 0.034(2) 0.060(3) 0.033(2) 0.000(2) 0.009(2) 0.008(2) O(6) 0.044(3) 0.097(4) 0.040(3) -0.005(3) 0.016(2) -0.003(3) O(7) 0.041(3) 0.071(3) 0.033(2) -0.011(2) 0.003(2) 0.008(2) O(8) 0.051(3) 0.063(3) 0.031(2) 0.002(2) 0.014(2) 0.011(2) O(9) 0.084(5) 0.108(5) 0.040(3) -0.022(4) 0.015(3) 0.022(3) O(10) 0.058(3) 0.118(5) 0.042(3) -0.039(3) -0.017(2) 0.035(3) O(11) 0.046(4) 0.126(6) 0.100(6) -0.006(4) 0.033(4) 0.009(5) O(12) 0.038(3) 0.113(6) 0.116(7) 0.007(4) 0.014(4) 0.012(5) O(13) 0.075(5) 0.145(7) 0.054(4) -0.006(5) 0.005(4) 0.004(4) O(14) 0.069(4) 0.091(4) 0.055(3) -0.020(3) 0.019(3) 0.010(3) O(15) 0.038(3) 0.053(3) 0.053(3) -0.006(2) 0.014(2) -0.002(2) O(16) 0.055(4) 0.118(6) 0.054(4) 0.005(4) 0.016(3) 0.023(3) O(17) 0.104(7) 0.22(1) 0.099(7) -0.035(7) 0.027(6) 0.087(8) O(18) 0.090(6) 0.23(1) 0.041(4) -0.078(7) -0.010(4) 0.041(5) N(1) 0.059(4) 0.075(4) 0.054(4) -0.015(3) 0.018(3) 0.018(3) N(2) 0.038(4) 0.089(5) 0.087(6) -0.015(4) 0.019(4) 0.001(4) N(3) 0.060(4) 0.070(4) 0.039(3) -0.012(3) 0.001(3) 0.003(3) C(1) 0.044(4) 0.053(4) 0.038(3) -0.013(3) 0.003(3) 0.005(3) C(2) 0.046(4) 0.061(4) 0.037(3) -0.018(3) 0.001(3) 0.007(3) C(3) 0.043(4) 0.056(4) 0.040(3) -0.015(3) 0.003(3) 0.001(3) C(4) 0.037(3) 0.045(3) 0.038(3) -0.013(3) 0.003(3) 0.005(2) C(5) 0.043(4) 0.056(4) 0.038(3) -0.021(3) 0.008(3) 0.005(3) C(6) 0.033(3) 0.053(4) 0.034(3) -0.008(3) 0.005(2) 0.002(3) C(7) 0.034(3) 0.044(3) 0.042(3) -0.006(3) 0.005(3) 0.008(3) C(8) 0.034(3) 0.058(4) 0.034(3) -0.009(3) 0.007(3) 0.000(3) C(9) 0.039(4) 0.049(4) 0.041(4) -0.009(3) 0.001(3) 0.002(3) C(10) 0.042(4) 0.112(8) 0.071(6) -0.007(5) 0.027(4) -0.018(5) C(11) 0.038(3) 0.045(3) 0.045(4) -0.011(3) 0.002(3) 0.006(3) C(12) 0.050(4) 0.082(5) 0.046(4) -0.024(4) -0.004(3) 0.010(4) C(13) 0.038(4) 0.060(4) 0.032(3) -0.012(3) 0.002(3) 0.006(3) C(14) 0.033(3) 0.065(4) 0.036(3) -0.007(3) 0.002(3) 0.009(3) C(15) 0.027(3) 0.053(4) 0.040(3) -0.001(3) -0.002(2) 0.007(3) C(16) 0.043(4) 0.041(3) 0.035(3) -0.007(3) 0.007(3) 0.001(2) C(17) 0.033(3) 0.047(3) 0.030(3) -0.009(3) 0.004(2) 0.005(2) C(18) 0.034(3) 0.038(3) 0.038(3) -0.009(3) 0.009(2) -0.003(2) C(19) 0.043(4) 0.041(3) 0.036(3) -0.007(3) 0.009(3) 0.003(2) C(20) 0.042(4) 0.051(4) 0.038(3) -0.002(3) 0.013(3) 0.004(3) C(21) 0.036(3) 0.044(4) 0.046(4) 0.003(3) 0.009(3) 0.004(3) C(22) 0.038(3) 0.052(4) 0.037(3) -0.008(3) 0.015(3) 0.005(3) C(23) 0.061(5) 0.082(6) 0.046(4) 0.000(4) 0.030(4) 0.012(4) C(24) 0.068(6) 0.109(7) 0.041(4) -0.008(5) 0.023(4) 0.029(4) C(25) 0.037(3) 0.040(3) 0.051(4) -0.012(3) 0.010(3) -0.004(3) C(26) 0.048(4) 0.047(4) 0.048(4) -0.013(3) 0.014(3) 0.007(3) C(27) 0.045(4) 0.059(4) 0.060(5) -0.014(3) 0.026(3) -0.004(3) C(28) 0.043(4) 0.060(5) 0.071(5) -0.015(4) 0.014(4) 0.001(4) C(29) 0.035(3) 0.049(4) 0.066(5) -0.010(3) 0.001(3) -0.002(3) C(30) 0.045(4) 0.053(4) 0.045(4) -0.018(3) 0.007(3) -0.004(3) C(31) 0.085(8) 0.27(2) 0.046(6) -0.08(1) -0.031(6) 0.069(9) C(32) 0.14(2) 0.59(6) 0.033(6) -0.20(3) -0.049(8) 0.08(1) C(33) 0.091(8) 0.119(8) 0.039(4) -0.026(6) 0.017(5) 0.012(5) C(34) 0.13(1) 0.15(1) 0.038(5) -0.049(9) 0.008(6) 0.003(6) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SHELXS97 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cs(1) O(5) 3.000(5) . . yes Cs(1) O(7) 3.290(5) . . yes Cs(1) O(8) 3.255(5) . . yes Cs(1) O(9) 3.113(7) . . yes Cs(1) O(10) 3.096(6) . . yes Cs(1) O(14) 3.253(7) . . yes Cs(1) O(15) 3.021(5) . . yes Cs(1) O(18) 3.066(7) . . yes Cs(1) C(22) 3.689(7) . . yes O(1) C(13) 1.219(9) . . yes O(2) C(13) 1.308(9) . . yes O(3) C(1) 1.222(9) . . yes O(4) C(1) 1.306(9) . . yes O(5) C(18) 1.367(8) . . yes O(5) C(22) 1.435(7) . . yes O(6) C(8) 1.375(8) . . yes O(6) C(10) 1.43(1) . . yes O(7) C(7) 1.347(8) . . yes O(7) C(11) 1.431(9) . . yes O(8) C(19) 1.365(8) . . yes O(8) C(23) 1.447(8) . . yes O(9) C(24) 1.43(1) . . yes O(9) C(33) 1.37(1) . . yes O(10) C(12) 1.41(1) . . yes O(10) C(31) 1.42(1) . . yes O(11) N(2) 1.22(1) . . yes O(12) N(2) 1.24(1) . . yes O(13) N(3) 1.21(1) . . yes O(14) N(3) 1.22(1) . . yes O(15) C(25) 1.233(9) . . yes O(16) N(1) 1.207(10) . . yes O(17) N(1) 1.25(1) . . yes O(18) C(32) 1.41(2) . . yes O(18) C(34) 1.40(2) . . yes N(1) C(26) 1.44(1) . . yes N(2) C(28) 1.43(1) . . yes N(3) C(30) 1.46(1) . . yes C(1) C(2) 1.468(10) . . yes C(2) C(3) 1.33(1) . . yes C(3) C(4) 1.452(9) . . yes C(4) C(5) 1.395(10) . . yes C(4) C(9) 1.392(10) . . yes C(5) C(6) 1.403(10) . . yes C(6) C(7) 1.368(10) . . yes C(7) C(8) 1.422(10) . . yes C(8) C(9) 1.382(10) . . yes C(11) C(12) 1.51(1) . . yes C(13) C(14) 1.475(9) . . yes C(14) C(15) 1.33(1) . . yes C(15) C(16) 1.450(9) . . yes C(16) C(17) 1.417(10) . . yes C(16) C(21) 1.376(10) . . yes C(17) C(18) 1.362(9) . . yes C(18) C(19) 1.408(9) . . yes C(19) C(20) 1.37(1) . . yes C(20) C(21) 1.394(10) . . yes C(23) C(24) 1.50(1) . . yes C(25) C(26) 1.455(10) . . yes C(25) C(30) 1.45(1) . . yes C(26) C(27) 1.38(1) . . yes C(27) C(28) 1.38(1) . . yes C(28) C(29) 1.37(1) . . yes C(29) C(30) 1.36(1) . . yes C(31) C(32) 1.21(2) . . yes C(33) C(34) 1.44(2) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(5) Cs(1) O(7) 88.8(1) . 1_555 1_555 yes O(5) Cs(1) O(8) 48.5(1) . 1_555 1_555 yes O(5) Cs(1) O(9) 101.7(2) . 1_555 1_555 yes O(5) Cs(1) O(10) 139.7(1) . 1_555 1_555 yes O(5) Cs(1) O(14) 122.3(2) . 1_555 1_555 yes O(5) Cs(1) O(15) 81.6(1) . 1_555 1_555 yes O(5) Cs(1) O(18) 155.1(2) . 1_555 1_555 yes O(5) Cs(1) C(22) 21.8(1) . 1_555 1_555 yes O(7) Cs(1) O(8) 109.3(1) . 1_555 1_555 yes O(7) Cs(1) O(9) 114.2(2) . 1_555 1_555 yes O(7) Cs(1) O(10) 52.9(1) . 1_555 1_555 yes O(7) Cs(1) O(14) 101.7(1) . 1_555 1_555 yes O(7) Cs(1) O(15) 69.4(1) . 1_555 1_555 yes O(7) Cs(1) O(18) 94.5(2) . 1_555 1_555 yes O(7) Cs(1) C(22) 80.5(1) . 1_555 1_555 yes O(8) Cs(1) O(9) 53.3(2) . 1_555 1_555 yes O(8) Cs(1) O(10) 147.5(2) . 1_555 1_555 yes O(8) Cs(1) O(14) 146.6(2) . 1_555 1_555 yes O(8) Cs(1) O(15) 129.7(1) . 1_555 1_555 yes O(8) Cs(1) O(18) 107.7(2) . 1_555 1_555 yes O(8) Cs(1) C(22) 70.2(1) . 1_555 1_555 yes O(9) Cs(1) O(10) 105.3(2) . 1_555 1_555 yes O(9) Cs(1) O(14) 123.1(2) . 1_555 1_555 yes O(9) Cs(1) O(15) 174.9(2) . 1_555 1_555 yes O(9) Cs(1) O(18) 54.6(2) . 1_555 1_555 yes O(9) Cs(1) C(22) 123.5(2) . 1_555 1_555 yes O(10) Cs(1) O(14) 63.7(2) . 1_555 1_555 yes O(10) Cs(1) O(15) 73.8(2) . 1_555 1_555 yes O(10) Cs(1) O(18) 54.7(2) . 1_555 1_555 yes O(10) Cs(1) C(22) 123.6(1) . 1_555 1_555 yes O(14) Cs(1) O(15) 51.9(1) . 1_555 1_555 yes O(14) Cs(1) O(18) 81.1(3) . 1_555 1_555 yes O(14) Cs(1) C(22) 104.1(2) . 1_555 1_555 yes O(15) Cs(1) O(18) 122.5(2) . 1_555 1_555 yes O(15) Cs(1) C(22) 59.8(1) . 1_555 1_555 yes O(18) Cs(1) C(22) 173.4(3) . 1_555 1_555 yes Cs(1) O(5) C(18) 132.8(4) . 1_555 1_555 yes Cs(1) O(5) C(22) 107.3(4) . 1_555 1_555 yes C(18) O(5) C(22) 118.3(5) . 1_555 1_555 yes C(8) O(6) C(10) 116.8(7) . 1_555 1_555 yes Cs(1) O(7) C(7) 103.0(4) . 1_555 1_555 yes Cs(1) O(7) C(11) 103.4(4) . 1_555 1_555 yes C(7) O(7) C(11) 117.0(5) . 1_555 1_555 yes Cs(1) O(8) C(19) 122.9(4) . 1_555 1_555 yes Cs(1) O(8) C(23) 118.5(5) . 1_555 1_555 yes C(19) O(8) C(23) 116.7(6) . 1_555 1_555 yes Cs(1) O(9) C(24) 109.8(5) . 1_555 1_555 yes Cs(1) O(9) C(33) 113.9(6) . 1_555 1_555 yes C(24) O(9) C(33) 112.0(8) . 1_555 1_555 yes Cs(1) O(10) C(12) 122.6(4) . 1_555 1_555 yes Cs(1) O(10) C(31) 115.3(6) . 1_555 1_555 yes C(12) O(10) C(31) 113.1(8) . 1_555 1_555 yes Cs(1) O(14) N(3) 126.0(5) . 1_555 1_555 yes Cs(1) O(15) C(25) 147.7(5) . 1_555 1_555 yes Cs(1) O(18) C(32) 116.5(7) . 1_555 1_555 yes Cs(1) O(18) C(34) 117.1(7) . 1_555 1_555 yes C(32) O(18) C(34) 114(1) . 1_555 1_555 yes O(16) N(1) O(17) 121.0(8) . 1_555 1_555 yes O(16) N(1) C(26) 121.0(6) . 1_555 1_555 yes O(17) N(1) C(26) 117.8(8) . 1_555 1_555 yes O(11) N(2) O(12) 123.9(8) . 1_555 1_555 yes O(11) N(2) C(28) 118.1(9) . 1_555 1_555 yes O(12) N(2) C(28) 118.0(9) . 1_555 1_555 yes O(13) N(3) O(14) 122.2(8) . 1_555 1_555 yes O(13) N(3) C(30) 119.1(8) . 1_555 1_555 yes O(14) N(3) C(30) 118.6(7) . 1_555 1_555 yes O(3) C(1) O(4) 123.3(7) . 1_555 1_555 yes O(3) C(1) C(2) 121.0(7) . 1_555 1_555 yes O(4) C(1) C(2) 115.7(7) . 1_555 1_555 yes C(1) C(2) C(3) 125.0(7) . 1_555 1_555 yes C(2) C(3) C(4) 126.5(7) . 1_555 1_555 yes C(3) C(4) C(5) 119.0(6) . 1_555 1_555 yes C(3) C(4) C(9) 121.9(6) . 1_555 1_555 yes C(5) C(4) C(9) 119.0(6) . 1_555 1_555 yes C(4) C(5) C(6) 121.0(6) . 1_555 1_555 yes C(5) C(6) C(7) 120.0(6) . 1_555 1_555 yes O(7) C(7) C(6) 126.1(6) . 1_555 1_555 yes O(7) C(7) C(8) 114.7(6) . 1_555 1_555 yes C(6) C(7) C(8) 119.2(6) . 1_555 1_555 yes O(6) C(8) C(7) 114.3(6) . 1_555 1_555 yes O(6) C(8) C(9) 125.1(6) . 1_555 1_555 yes C(7) C(8) C(9) 120.6(6) . 1_555 1_555 yes C(4) C(9) C(8) 120.1(6) . 1_555 1_555 yes O(7) C(11) C(12) 106.7(6) . 1_555 1_555 yes O(10) C(12) C(11) 108.6(6) . 1_555 1_555 yes O(1) C(13) O(2) 124.1(6) . 1_555 1_555 yes O(1) C(13) C(14) 123.3(6) . 1_555 1_555 yes O(2) C(13) C(14) 112.6(6) . 1_555 1_555 yes C(13) C(14) C(15) 122.1(6) . 1_555 1_555 yes C(14) C(15) C(16) 127.0(6) . 1_555 1_555 yes C(15) C(16) C(17) 121.6(6) . 1_555 1_555 yes C(15) C(16) C(21) 120.9(6) . 1_555 1_555 yes C(17) C(16) C(21) 117.5(6) . 1_555 1_555 yes C(16) C(17) C(18) 121.3(6) . 1_555 1_555 yes O(5) C(18) C(17) 124.8(6) . 1_555 1_555 yes O(5) C(18) C(19) 115.5(6) . 1_555 1_555 yes C(17) C(18) C(19) 119.7(6) . 1_555 1_555 yes O(8) C(19) C(18) 115.2(6) . 1_555 1_555 yes O(8) C(19) C(20) 124.8(6) . 1_555 1_555 yes C(18) C(19) C(20) 120.0(6) . 1_555 1_555 yes C(19) C(20) C(21) 119.5(6) . 1_555 1_555 yes C(16) C(21) C(20) 121.9(6) . 1_555 1_555 yes Cs(1) C(22) O(5) 50.9(3) . 1_555 1_555 yes O(8) C(23) C(24) 108.2(6) . 1_555 1_555 yes O(9) C(24) C(23) 111.8(8) . 1_555 1_555 yes O(15) C(25) C(26) 124.1(7) . 1_555 1_555 yes O(15) C(25) C(30) 125.1(7) . 1_555 1_555 yes C(26) C(25) C(30) 110.8(6) . 1_555 1_555 yes N(1) C(26) C(25) 120.0(6) . 1_555 1_555 yes N(1) C(26) C(27) 115.7(7) . 1_555 1_555 yes C(25) C(26) C(27) 124.3(7) . 1_555 1_555 yes C(26) C(27) C(28) 119.4(7) . 1_555 1_555 yes N(2) C(28) C(27) 118.9(8) . 1_555 1_555 yes N(2) C(28) C(29) 120.3(8) . 1_555 1_555 yes C(27) C(28) C(29) 120.6(7) . 1_555 1_555 yes C(28) C(29) C(30) 120.1(8) . 1_555 1_555 yes N(3) C(30) C(25) 119.0(6) . 1_555 1_555 yes N(3) C(30) C(29) 116.2(7) . 1_555 1_555 yes C(25) C(30) C(29) 124.7(7) . 1_555 1_555 yes O(10) C(31) C(32) 121(1) . 1_555 1_555 yes O(18) C(32) C(31) 123(1) . 1_555 1_555 yes O(9) C(33) C(34) 110.6(10) . 1_555 1_555 yes O(18) C(34) C(33) 113(1) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Cs(1) O(5) C(18) C(17) -160.3(4) 1_555 1_555 1_555 1_555 yes Cs(1) O(5) C(18) C(19) 19.2(8) 1_555 1_555 1_555 1_555 yes Cs(1) O(7) C(7) C(6) 108.8(6) 1_555 1_555 1_555 1_555 yes Cs(1) O(7) C(7) C(8) -70.0(6) 1_555 1_555 1_555 1_555 yes Cs(1) O(7) C(11) C(12) 71.2(5) 1_555 1_555 1_555 1_555 yes Cs(1) O(8) C(19) C(18) -19.5(7) 1_555 1_555 1_555 1_555 yes Cs(1) O(8) C(19) C(20) 161.7(5) 1_555 1_555 1_555 1_555 yes Cs(1) O(8) C(23) C(24) 23.2(10) 1_555 1_555 1_555 1_555 yes Cs(1) O(9) C(24) C(23) 71.6(8) 1_555 1_555 1_555 1_555 yes Cs(1) O(9) C(33) C(34) -53(1) 1_555 1_555 1_555 1_555 yes Cs(1) O(10) C(12) C(11) 30.2(9) 1_555 1_555 1_555 1_555 yes Cs(1) O(10) C(31) C(32) 30(2) 1_555 1_555 1_555 1_555 yes Cs(1) O(14) N(3) O(13) -107.2(9) 1_555 1_555 1_555 1_555 yes Cs(1) O(14) N(3) C(30) 75.3(8) 1_555 1_555 1_555 1_555 yes Cs(1) O(15) C(25) C(26) -179.0(5) 1_555 1_555 1_555 1_555 yes Cs(1) O(15) C(25) C(30) 3(1) 1_555 1_555 1_555 1_555 yes Cs(1) O(18) C(32) C(31) 22(3) 1_555 1_555 1_555 1_555 yes Cs(1) O(18) C(34) C(33) -41(1) 1_555 1_555 1_555 1_555 yes Cs(1) C(22) O(5) C(18) -167.3(6) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(14) C(15) 0(1) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(14) C(15) -178.2(7) 1_555 1_555 1_555 1_555 yes O(3) C(1) C(2) C(3) 170.4(7) 1_555 1_555 1_555 1_555 yes O(4) C(1) C(2) C(3) -9(1) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(7) C(7) 7.2(4) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(7) C(11) 129.4(4) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(8) C(19) 18.7(4) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(8) C(23) -177.6(6) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(9) C(24) -39.1(6) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(9) C(33) -165.5(7) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(10) C(12) -18.3(8) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(10) C(31) -163(1) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(14) N(3) -98.4(6) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(15) C(25) 160.6(8) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(18) C(32) 130(1) 1_555 1_555 1_555 1_555 yes O(5) Cs(1) O(18) C(34) -10(1) 1_555 1_555 1_555 1_555 yes O(5) C(18) C(17) C(16) -179.8(5) 1_555 1_555 1_555 1_555 yes O(5) C(18) C(19) O(8) 2.7(8) 1_555 1_555 1_555 1_555 yes O(5) C(18) C(19) C(20) -178.4(6) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(7) 111.2(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(8) -3.5(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(9) -1.7(5) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(10) 143.5(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(14) -149.0(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(15) -177.2(4) 1_555 1_555 1_555 1_555 yes O(5) C(22) Cs(1) O(18) 69(1) 1_555 1_555 1_555 1_555 yes O(6) C(8) C(7) O(7) -1.4(9) 1_555 1_555 1_555 1_555 yes O(6) C(8) C(7) C(6) 179.8(6) 1_555 1_555 1_555 1_555 yes O(6) C(8) C(9) C(4) -179.4(7) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(5) C(18) 97.8(5) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(5) C(22) -66.9(4) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(8) C(19) -51.4(5) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(8) C(23) 112.3(5) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(9) C(24) -133.1(5) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(9) C(33) 100.5(7) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(10) C(12) 3.0(6) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(10) C(31) -141(1) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(14) N(3) -2.4(6) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(15) C(25) -107.5(8) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(18) C(32) 33(1) 1_555 1_555 1_555 1_555 yes O(7) Cs(1) O(18) C(34) -106.9(10) 1_555 1_555 1_555 1_555 yes O(7) C(7) C(6) C(5) -179.0(6) 1_555 1_555 1_555 1_555 yes O(7) C(7) C(8) C(9) -179.3(6) 1_555 1_555 1_555 1_555 yes O(7) C(11) C(12) O(10) -71.5(8) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(5) C(18) -19.7(5) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(5) C(22) 175.7(4) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(7) C(7) 51.9(4) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(7) C(11) 174.2(4) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(9) C(24) -36.3(5) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(9) C(33) -162.8(8) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(10) C(12) 68.5(7) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(10) C(31) -76(1) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(14) N(3) -160.7(5) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(15) C(25) 154.0(7) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(18) C(32) 145(1) 1_555 1_555 1_555 1_555 yes O(8) Cs(1) O(18) C(34) 5(1) 1_555 1_555 1_555 1_555 yes O(8) C(19) C(18) C(17) -177.7(6) 1_555 1_555 1_555 1_555 yes O(8) C(19) C(20) C(21) 178.2(6) 1_555 1_555 1_555 1_555 yes O(8) C(23) C(24) O(9) -63(1) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(5) C(18) -16.8(5) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(5) C(22) 178.6(4) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(7) C(7) 109.5(4) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(7) C(11) -128.3(4) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(8) C(19) -157.7(5) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(8) C(23) 6.0(5) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(10) C(12) 112.1(7) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(10) C(31) -32(1) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(14) N(3) 127.1(6) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(15) C(25) 29(2) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(18) C(32) 150(1) 1_555 1_555 1_555 1_555 yes O(9) Cs(1) O(18) C(34) 9.8(9) 1_555 1_555 1_555 1_555 yes O(9) C(33) C(34) O(18) 64(1) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(5) C(18) 114.6(5) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(5) C(22) -50.0(5) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(7) C(7) -159.2(5) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(7) C(11) -37.0(4) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(8) C(19) -101.7(5) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(8) C(23) 62.0(6) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(9) C(24) 171.1(5) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(9) C(33) 44.7(8) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(14) N(3) 35.5(6) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(15) C(25) -51.7(8) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(18) C(32) -3(1) 1_555 1_555 1_555 1_555 yes O(10) Cs(1) O(18) C(34) -144(1) 1_555 1_555 1_555 1_555 yes O(10) C(31) C(32) O(18) -37(4) 1_555 1_555 1_555 1_555 yes O(11) N(2) C(28) C(27) -5(1) 1_555 1_555 1_555 1_555 yes O(11) N(2) C(28) C(29) 179.7(8) 1_555 1_555 1_555 1_555 yes O(12) N(2) C(28) C(27) 173.1(8) 1_555 1_555 1_555 1_555 yes O(12) N(2) C(28) C(29) -1(1) 1_555 1_555 1_555 1_555 yes O(13) N(3) C(30) C(25) 150.4(8) 1_555 1_555 1_555 1_555 yes O(13) N(3) C(30) C(29) -31(1) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(5) C(18) -159.1(5) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(5) C(22) 36.2(4) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(7) C(7) -115.7(4) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(7) C(11) 6.6(4) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(8) C(19) 106.1(5) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(8) C(23) -90.2(6) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(9) C(24) 102.9(6) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(9) C(33) -23.6(8) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(10) C(12) -128.1(7) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(10) C(31) 87(1) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(15) C(25) 17.2(7) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(18) C(32) -67(1) 1_555 1_555 1_555 1_555 yes O(14) Cs(1) O(18) C(34) 151.9(10) 1_555 1_555 1_555 1_555 yes O(14) N(3) C(30) C(25) -32.1(10) 1_555 1_555 1_555 1_555 yes O(14) N(3) C(30) C(29) 146.2(7) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(5) C(18) 167.1(5) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(5) C(22) 2.5(4) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(7) C(7) -74.3(4) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(7) C(11) 47.9(4) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(8) C(19) 27.5(5) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(8) C(23) -168.8(5) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(9) C(24) 91(1) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(9) C(33) -34(2) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(10) C(12) -73.1(7) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(10) C(31) 142(1) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(14) N(3) -54.1(6) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(18) C(32) -34(1) 1_555 1_555 1_555 1_555 yes O(15) Cs(1) O(18) C(34) -175.3(9) 1_555 1_555 1_555 1_555 yes O(15) C(25) C(26) N(1) 8.1(10) 1_555 1_555 1_555 1_555 yes O(15) C(25) C(26) C(27) -174.0(6) 1_555 1_555 1_555 1_555 yes O(15) C(25) C(30) N(3) -8.8(10) 1_555 1_555 1_555 1_555 yes O(15) C(25) C(30) C(29) 173.0(6) 1_555 1_555 1_555 1_555 yes O(16) N(1) C(26) C(25) 25(1) 1_555 1_555 1_555 1_555 yes O(16) N(1) C(26) C(27) -152.3(8) 1_555 1_555 1_555 1_555 yes O(17) N(1) C(26) C(25) -159(1) 1_555 1_555 1_555 1_555 yes O(17) N(1) C(26) C(27) 22(1) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(5) C(18) -0.4(8) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(5) C(22) -165.0(5) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(7) C(7) 162.5(4) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(7) C(11) -75.2(4) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(8) C(19) -152.9(5) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(8) C(23) 10.8(6) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(9) C(24) 149.3(7) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(9) C(33) 22.8(7) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(10) C(12) 133.8(8) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(10) C(31) -10(1) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(14) N(3) 90.4(6) 1_555 1_555 1_555 1_555 yes O(18) Cs(1) O(15) C(25) -25.6(9) 1_555 1_555 1_555 1_555 yes N(1) C(26) C(25) C(30) -173.8(6) 1_555 1_555 1_555 1_555 yes N(1) C(26) C(27) C(28) 176.2(7) 1_555 1_555 1_555 1_555 yes N(2) C(28) C(27) C(26) -175.1(7) 1_555 1_555 1_555 1_555 yes N(2) C(28) C(29) C(30) 174.2(7) 1_555 1_555 1_555 1_555 yes N(3) O(14) Cs(1) C(22) -85.4(6) 1_555 1_555 1_555 1_555 yes N(3) C(30) C(25) C(26) 173.2(6) 1_555 1_555 1_555 1_555 yes N(3) C(30) C(29) C(28) -174.6(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -177.8(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -175.2(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) 2(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 179.1(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(9) C(8) -177.4(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -1.4(10) 1_555 1_555 1_555 1_555 yes C(4) C(9) C(8) C(7) -1(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(9) C(8) 0.1(10) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -0.3(10) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(9) 1.5(10) 1_555 1_555 1_555 1_555 yes C(6) C(7) O(7) C(11) -3.9(10) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 1.9(10) 1_555 1_555 1_555 1_555 yes C(7) O(7) Cs(1) C(22) -13.1(4) 1_555 1_555 1_555 1_555 yes C(7) O(7) C(11) C(12) -176.3(6) 1_555 1_555 1_555 1_555 yes C(7) C(8) O(6) C(10) -173.6(7) 1_555 1_555 1_555 1_555 yes C(8) C(7) O(7) C(11) 177.4(5) 1_555 1_555 1_555 1_555 yes C(9) C(8) O(6) C(10) 4(1) 1_555 1_555 1_555 1_555 yes C(11) O(7) Cs(1) C(22) 109.1(4) 1_555 1_555 1_555 1_555 yes C(11) C(12) O(10) C(31) 175(1) 1_555 1_555 1_555 1_555 yes C(12) O(10) Cs(1) C(22) -38.3(7) 1_555 1_555 1_555 1_555 yes C(12) O(10) C(31) C(32) -118(2) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -179.9(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -5(1) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(21) 173.8(7) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 176.1(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(21) C(20) -175.5(7) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0.7(9) 1_555 1_555 1_555 1_555 yes C(16) C(21) C(20) C(19) -1(1) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(21) C(20) 3(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) O(5) C(22) 3.0(9) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 1.1(9) 1_555 1_555 1_555 1_555 yes C(18) O(5) Cs(1) C(22) 164.7(8) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) -3.0(9) 1_555 1_555 1_555 1_555 yes C(18) C(19) O(8) C(23) 176.6(7) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 0(1) 1_555 1_555 1_555 1_555 yes C(19) O(8) Cs(1) C(22) 20.5(5) 1_555 1_555 1_555 1_555 yes C(19) O(8) C(23) C(24) -172.2(8) 1_555 1_555 1_555 1_555 yes C(19) C(18) O(5) C(22) -177.5(5) 1_555 1_555 1_555 1_555 yes C(20) C(19) O(8) C(23) -2(1) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(8) C(23) -175.9(6) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(9) C(24) -38.4(6) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(9) C(33) -164.9(7) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(10) C(31) 176(1) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(15) C(25) 161.6(8) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(18) C(32) 74(2) 1_555 1_555 1_555 1_555 yes C(22) Cs(1) O(18) C(34) -66(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) O(9) C(33) -160.9(8) 1_555 1_555 1_555 1_555 yes C(24) O(9) C(33) C(34) -179(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -1(1) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) 3(1) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) -5.0(9) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 0(1) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(30) 4.1(9) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 0(1) 1_555 1_555 1_555 1_555 yes C(31) C(32) O(18) C(34) 164(2) 1_555 1_555 1_555 1_555 yes C(32) O(18) C(34) C(33) 177(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cs(1) O(5) 3.000(5) . . ? Cs(1) O(7) 3.290(5) . . ? Cs(1) O(8) 3.255(5) . . ? Cs(1) O(9) 3.113(7) . . ? Cs(1) O(10) 3.096(6) . . ? Cs(1) O(14) 3.253(7) . . ? Cs(1) O(15) 3.021(5) . . ? Cs(1) O(18) 3.066(7) . . ? Cs(1) O(5) 3.000(5) . . ? Cs(1) O(15) 3.021(5) . . ? Cs(1) O(18) 3.066(7) . . ? Cs(1) O(10) 3.096(6) . . ? Cs(1) O(9) 3.113(7) . . ? Cs(1) O(14) 3.253(7) . . ? Cs(1) O(8) 3.255(5) . . ? Cs(1) O(7) 3.290(5) . . ? O(1) O(4) 2.636(8) . 2_758 ? O(1) O(3) 3.311(7) . 2_758 ? O(1) C(10) 3.315(10) . 2_757 ? O(1) C(1) 3.363(9) . 2_758 ? O(2) O(3) 2.592(7) . 2_758 ? O(2) C(23) 3.280(9) . 1_556 ? O(2) C(1) 3.430(9) . 2_758 ? O(2) C(24) 3.53(1) . 1_556 ? O(2) O(4) 3.555(8) . 2_758 ? O(3) C(13) 3.332(8) . 2_758 ? O(3) C(20) 3.470(9) . 2_757 ? O(4) C(13) 3.447(9) . 2_758 ? O(5) O(16) 3.179(10) . 2_667 ? O(5) C(26) 3.505(8) . 2_667 ? O(5) N(1) 3.521(8) . 2_667 ? O(8) N(1) 3.584(9) . 2_667 ? O(10) N(3) 3.31(1) . . ? O(10) O(14) 3.35(1) . . ? O(10) O(13) 3.41(1) . . ? O(11) C(11) 3.30(1) . 2_567 ? O(11) C(6) 3.336(9) . 2_567 ? O(11) C(26) 3.43(1) . 2_567 ? O(12) O(17) 3.29(2) . 2_567 ? O(12) C(21) 3.52(1) . 2_667 ? O(13) C(31) 3.55(2) . . ? O(14) C(33) 3.58(1) . 2_666 ? O(15) C(11) 3.349(8) . . ? O(15) C(22) 3.397(9) . . ? O(15) C(22) 3.441(8) . 2_667 ? O(16) C(22) 3.061(9) . . ? O(16) C(22) 3.59(1) . 2_667 ? O(17) N(2) 3.32(2) . 2_567 ? O(17) C(32) 3.33(2) . 1_556 ? N(2) C(21) 3.32(1) . 2_667 ? C(1) C(11) 3.507(9) . 2_657 ? C(3) C(7) 3.507(9) . 2_657 ? C(5) C(9) 3.492(9) . 2_657 ? C(15) C(29) 3.55(1) . 2_667 ? C(16) C(29) 3.371(9) . 2_667 ? C(16) C(28) 3.45(1) . 2_667 ? C(17) C(30) 3.421(9) . 2_667 ? C(17) C(29) 3.473(9) . 2_667 ? C(18) C(26) 3.380(9) . 2_667 ? C(18) C(27) 3.550(9) . 2_667 ? C(19) C(27) 3.401(10) . 2_667 ? C(20) C(27) 3.59(1) . 2_667 ? C(21) C(21) 3.48(1) . 2_757 ? C(21) C(28) 3.49(1) . 2_667 ? C(22) C(25) 3.572(9) . 2_667 ? C(27) C(27) 3.57(1) . 2_567 ? #------------------------------------------------------------------------------ data_d _database_code_CSD 171527 _audit_creation_date 'Wed Aug 29 12:01:25 2001' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H36 N3 O18 Rb ' _chemical_formula_moiety '?' _chemical_formula_weight 860.14 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.993(2) _cell_length_b 14.212(1) _cell_length_c 11.799(2) _cell_angle_alpha 101.057(5) _cell_angle_beta 103.398(3) _cell_angle_gamma 69.709(6) _cell_volume 1973.0(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8579 _cell_measurement_theta_min 3.7 _cell_measurement_theta_max 65.6 _cell_measurement_temperature 243.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.418 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.499 _exptl_absorpt_correction_T_max 0.785 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 11153 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_theta_max 68.25 _diffrn_measured_fraction_theta_max 0.9127 _diffrn_reflns_theta_full 68.25 _diffrn_measured_fraction_theta_full 0.9127 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6586 _reflns_number_gt 4051 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.2311 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4051 _refine_ls_number_parameters 505 _refine_ls_goodness_of_fit_ref 1.945 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.07500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0001 _refine_diff_density_max 1.06 _refine_diff_density_min -0.64 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rb' 'Rb' -0.469 1.608 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rb(1) Rb 0.97454(9) 0.34035(9) 0.20793(9) 0.0828(3) Uani 1.00 d . . . O(1) O 1.4099(6) -0.0713(6) 0.8315(6) 0.083(2) Uani 1.00 d . . . O(2) O 1.2638(5) 0.0193(5) 0.9159(6) 0.083(2) Uani 1.00 d . . . O(3) O 1.6061(5) 0.0520(6) 0.8893(6) 0.083(2) Uani 1.00 d . . . O(4) O 1.4646(5) 0.1413(5) 0.9789(6) 0.083(2) Uani 1.00 d . . . O(5) O 1.0817(6) 0.0844(6) 0.2679(7) 0.092(2) Uani 1.00 d . . . O(6) O 1.1332(5) 0.3142(5) 0.4284(5) 0.071(2) Uani 1.00 d . . . O(7) O 0.8770(5) 0.1869(5) 0.2638(5) 0.074(2) Uani 1.00 d . . . O(8) O 0.7552(6) 0.3130(6) 0.0891(6) 0.091(2) Uani 1.00 d . . . O(9) O 0.893(1) 0.341(1) -0.0471(8) 0.173(6) Uani 1.00 d . . . O(10) O 1.1133(7) 0.324(1) 0.0342(8) 0.158(5) Uani 1.00 d . . . O(11) O 1.2367(5) 0.2716(5) 0.2532(6) 0.078(2) Uani 1.00 d . . . O(12) O 0.8250(5) 0.4449(5) 0.3694(5) 0.073(2) Uani 1.00 d . . . O(13) O 0.8585(7) 0.4632(8) 0.6119(7) 0.117(3) Uani 1.00 d . . . O(14) O 0.7157(8) 0.4606(10) 0.6667(9) 0.148(5) Uani 1.00 d . . . O(15) O 0.3783(7) 0.7087(9) 0.5280(10) 0.139(4) Uani 1.00 d . . . O(16) O 0.3438(6) 0.7500(7) 0.3543(9) 0.111(3) Uani 1.00 d . . . O(17) O 0.6072(7) 0.5819(8) 0.0988(7) 0.121(3) Uani 1.00 d . . . O(18) O 0.7799(7) 0.5498(7) 0.1843(7) 0.097(3) Uani 1.00 d . . . N(1) N 0.7596(8) 0.4762(7) 0.5944(7) 0.086(3) Uani 1.00 d . . . N(2) N 0.4043(7) 0.7020(8) 0.434(1) 0.097(3) Uani 1.00 d . . . N(3) N 0.6802(8) 0.5638(7) 0.1838(7) 0.080(3) Uani 1.00 d . . . C(1) C 1.3139(9) -0.0166(8) 0.8255(9) 0.072(3) Uani 1.00 d . . . C(2) C 1.2472(9) 0.0158(9) 0.7113(10) 0.087(4) Uani 1.00 d . . . C(3) C 1.1405(8) 0.0644(7) 0.6931(9) 0.072(3) Uani 1.00 d . . . C(4) C 1.0709(8) 0.0957(7) 0.5822(8) 0.070(3) Uani 1.00 d . . . C(5) C 1.1163(7) 0.0700(7) 0.4785(9) 0.073(3) Uani 1.00 d . . . C(6) C 1.0482(8) 0.1033(7) 0.3741(8) 0.070(3) Uani 1.00 d . . . C(7) C 0.9347(7) 0.1578(7) 0.3701(8) 0.065(3) Uani 1.00 d . . . C(8) C 0.8923(7) 0.1836(7) 0.4746(8) 0.066(3) Uani 1.00 d . . . C(9) C 0.9590(8) 0.1500(7) 0.5771(9) 0.072(3) Uani 1.00 d . . . C(10) C 1.190(1) 0.016(1) 0.260(1) 0.116(5) Uani 1.00 d . . . C(11) C 1.5098(8) 0.1090(8) 0.8859(8) 0.068(3) Uani 1.00 d . . . C(12) C 1.4399(7) 0.1495(7) 0.7797(8) 0.067(3) Uani 1.00 d . . . C(13) C 1.4724(7) 0.1235(7) 0.6758(8) 0.067(3) Uani 1.00 d . . . C(14) C 1.4108(7) 0.1587(7) 0.5651(8) 0.066(3) Uani 1.00 d . . . C(15) C 1.2984(7) 0.2175(6) 0.5523(7) 0.060(3) Uani 1.00 d . . . C(16) C 1.2424(7) 0.2552(7) 0.4486(7) 0.061(3) Uani 1.00 d . . . C(17) C 1.2971(7) 0.2285(7) 0.3505(8) 0.067(3) Uani 1.00 d . . . C(18) C 1.4075(8) 0.1653(8) 0.3631(9) 0.077(3) Uani 1.00 d . . . C(19) C 1.4616(7) 0.1298(8) 0.4674(9) 0.076(3) Uani 1.00 d . . . C(20) C 1.0764(7) 0.3487(7) 0.5257(8) 0.069(3) Uani 1.00 d . . . C(21) C 0.7609(8) 0.2388(8) 0.2539(8) 0.072(3) Uani 1.00 d . . . C(22) C 0.7141(9) 0.2485(9) 0.1263(10) 0.084(3) Uani 1.00 d . . . C(23) C 0.728(1) 0.314(1) -0.036(1) 0.124(6) Uani 1.00 d . . . C(24) C 0.776(2) 0.373(2) -0.077(1) 0.149(7) Uani 1.00 d . . . C(25) C 1.2888(10) 0.2579(10) 0.1554(9) 0.094(4) Uani 1.00 d . . . C(26) C 1.219(1) 0.332(1) 0.074(1) 0.121(5) Uani 1.00 d . . . C(27) C 1.069(2) 0.328(1) -0.077(1) 0.134(7) Uani 1.00 d . . . C(28) C 0.954(2) 0.336(2) -0.114(1) 0.154(7) Uani 1.00 d . . . C(29) C 0.7332(8) 0.5048(7) 0.3842(7) 0.063(3) Uani 1.00 d . . . C(30) C 0.6496(9) 0.5643(7) 0.2970(8) 0.070(3) Uani 1.00 d . . . C(31) C 0.5427(8) 0.6220(8) 0.3086(9) 0.073(3) Uani 1.00 d . . . C(32) C 0.5091(8) 0.6334(8) 0.4152(9) 0.077(3) Uani 1.00 d . . . C(33) C 0.5821(8) 0.5825(8) 0.5055(8) 0.074(3) Uani 1.00 d . . . C(34) C 0.6881(7) 0.5236(7) 0.4933(8) 0.066(3) Uani 1.00 d . . . H(1) H 1.2849 -0.0003 0.6437 0.1029 Uiso 1.00 calc . . . H(2) H 1.1053 0.0813 0.7606 0.0899 Uiso 1.00 calc . . . H(3) H 1.1940 0.0282 0.4793 0.0863 Uiso 1.00 calc . . . H(4) H 0.8164 0.2261 0.4750 0.0810 Uiso 1.00 calc . . . H(5) H 0.9260 0.1642 0.6473 0.0859 Uiso 1.00 calc . . . H(6) H 1.1977 -0.0482 0.2797 0.1367 Uiso 1.00 calc . . . H(7) H 1.2054 0.0084 0.1835 0.1367 Uiso 1.00 calc . . . H(8) H 1.2450 0.0418 0.3148 0.1367 Uiso 1.00 calc . . . H(9) H 1.3685 0.1990 0.7855 0.0818 Uiso 1.00 calc . . . H(10) H 1.5450 0.0747 0.6746 0.0806 Uiso 1.00 calc . . . H(11) H 1.2586 0.2311 0.6164 0.0728 Uiso 1.00 calc . . . H(12) H 1.4452 0.1466 0.2968 0.0904 Uiso 1.00 calc . . . H(13) H 1.5366 0.0836 0.4726 0.0917 Uiso 1.00 calc . . . H(14) H 1.1132 0.3885 0.5856 0.0847 Uiso 1.00 calc . . . H(15) H 1.0015 0.3880 0.5030 0.0847 Uiso 1.00 calc . . . H(16) H 1.0778 0.2918 0.5600 0.0847 Uiso 1.00 calc . . . H(17) H 0.7247 0.2027 0.2840 0.0886 Uiso 1.00 calc . . . H(18) H 0.7469 0.3051 0.2978 0.0886 Uiso 1.00 calc . . . H(19) H 0.6352 0.2718 0.1129 0.1034 Uiso 1.00 calc . . . H(20) H 0.7381 0.1822 0.0822 0.1034 Uiso 1.00 calc . . . H(21) H 0.7565 0.2446 -0.0717 0.1429 Uiso 1.00 calc . . . H(22) H 0.6492 0.3355 -0.0595 0.1429 Uiso 1.00 calc . . . H(23) H 0.7476 0.4418 -0.0406 0.1733 Uiso 1.00 calc . . . H(24) H 0.7519 0.3729 -0.1596 0.1733 Uiso 1.00 calc . . . H(25) H 1.3633 0.2624 0.1817 0.1143 Uiso 1.00 calc . . . H(26) H 1.2976 0.1896 0.1149 0.1143 Uiso 1.00 calc . . . H(27) H 1.2561 0.3266 0.0105 0.1485 Uiso 1.00 calc . . . H(28) H 1.2122 0.3996 0.1172 0.1485 Uiso 1.00 calc . . . H(29) H 1.0793 0.3845 -0.1015 0.1551 Uiso 1.00 calc . . . H(30) H 1.1113 0.2676 -0.1220 0.1551 Uiso 1.00 calc . . . H(31) H 0.9535 0.2781 -0.1732 0.1806 Uiso 1.00 calc . . . H(32) H 0.9215 0.3950 -0.1538 0.1806 Uiso 1.00 calc . . . H(33) H 0.4914 0.6548 0.2432 0.0882 Uiso 1.00 calc . . . H(34) H 0.5580 0.5869 0.5791 0.0909 Uiso 1.00 calc . . . H(35) H 1.5216 0.1069 1.0493 0.1059 Uiso 1.00 calc . . . H(36) H 1.3280 0.0048 1.0209 0.1059 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb(1) 0.0690(6) 0.1185(9) 0.0609(5) -0.0227(5) 0.0102(4) 0.0248(5) O(1) 0.070(4) 0.106(5) 0.072(4) -0.022(4) 0.000(3) 0.029(4) O(2) 0.070(4) 0.093(5) 0.079(4) -0.019(3) 0.001(3) 0.019(4) O(3) 0.059(4) 0.110(5) 0.069(4) -0.009(4) 0.008(3) 0.024(4) O(4) 0.071(4) 0.101(5) 0.069(4) -0.012(4) 0.014(3) 0.021(4) O(5) 0.064(4) 0.120(6) 0.087(5) -0.011(4) 0.026(3) 0.015(4) O(6) 0.057(3) 0.088(4) 0.067(4) -0.010(3) 0.019(3) 0.017(3) O(7) 0.062(4) 0.089(4) 0.068(4) -0.017(3) 0.006(3) 0.025(3) O(8) 0.099(5) 0.120(6) 0.067(4) -0.052(4) -0.011(3) 0.040(4) O(9) 0.141(9) 0.36(2) 0.066(5) -0.14(1) -0.009(6) 0.070(8) O(10) 0.083(6) 0.31(2) 0.090(6) -0.038(7) 0.006(4) 0.108(8) O(11) 0.069(4) 0.089(5) 0.072(4) -0.007(3) 0.016(3) 0.028(3) O(12) 0.064(4) 0.082(4) 0.070(4) -0.012(3) 0.026(3) 0.005(3) O(13) 0.079(5) 0.166(8) 0.084(5) 0.007(5) 0.017(4) 0.048(5) O(14) 0.118(7) 0.25(1) 0.114(7) -0.065(8) 0.002(6) 0.105(8) O(15) 0.070(5) 0.21(1) 0.125(8) -0.013(6) 0.036(5) 0.025(7) O(16) 0.066(5) 0.120(7) 0.132(7) -0.005(4) 0.013(5) 0.031(6) O(17) 0.102(6) 0.176(9) 0.065(4) -0.012(6) 0.004(4) 0.044(5) O(18) 0.101(6) 0.129(7) 0.083(5) -0.051(5) 0.019(4) 0.033(4) N(1) 0.085(6) 0.110(7) 0.069(5) -0.026(5) 0.018(4) 0.032(5) N(2) 0.054(5) 0.123(8) 0.104(7) -0.011(5) 0.008(5) 0.024(6) N(3) 0.085(6) 0.100(6) 0.062(5) -0.029(5) 0.011(4) 0.026(4) C(1) 0.075(7) 0.074(6) 0.070(6) -0.028(5) 0.007(5) 0.015(5) C(2) 0.084(7) 0.103(8) 0.080(7) -0.032(6) 0.004(5) 0.036(6) C(3) 0.074(6) 0.065(6) 0.083(6) -0.030(5) 0.001(5) 0.017(5) C(4) 0.069(6) 0.076(6) 0.067(5) -0.028(5) 0.004(4) 0.014(5) C(5) 0.055(5) 0.071(6) 0.082(6) -0.010(4) 0.001(4) 0.010(5) C(6) 0.067(6) 0.079(7) 0.069(5) -0.024(5) 0.023(4) 0.009(5) C(7) 0.057(5) 0.068(6) 0.073(6) -0.020(4) 0.004(4) 0.023(5) C(8) 0.066(5) 0.064(6) 0.073(6) -0.018(4) 0.019(4) 0.013(5) C(9) 0.073(6) 0.079(7) 0.076(6) -0.033(5) 0.012(4) 0.025(5) C(10) 0.079(7) 0.13(1) 0.14(1) -0.021(7) 0.049(7) -0.006(9) C(11) 0.059(5) 0.079(7) 0.066(5) -0.019(5) 0.016(4) 0.008(5) C(12) 0.052(5) 0.066(6) 0.076(6) -0.007(4) 0.007(4) 0.019(5) C(13) 0.054(5) 0.071(6) 0.071(5) -0.010(4) 0.012(4) 0.008(5) C(14) 0.059(5) 0.076(6) 0.062(5) -0.017(4) 0.009(4) 0.014(4) C(15) 0.061(5) 0.064(6) 0.061(5) -0.022(4) 0.012(4) 0.013(4) C(16) 0.049(4) 0.072(6) 0.063(5) -0.017(4) 0.017(4) 0.009(4) C(17) 0.065(5) 0.076(6) 0.059(5) -0.014(5) 0.010(4) 0.017(4) C(18) 0.068(6) 0.090(7) 0.076(6) -0.018(5) 0.024(5) 0.014(5) C(19) 0.056(5) 0.082(7) 0.078(6) -0.003(5) 0.016(4) 0.015(5) C(20) 0.062(5) 0.080(6) 0.068(5) -0.018(4) 0.022(4) 0.013(5) C(21) 0.062(5) 0.082(7) 0.073(6) -0.025(5) 0.003(4) 0.021(5) C(22) 0.081(7) 0.093(8) 0.081(7) -0.031(6) 0.000(5) 0.027(6) C(23) 0.12(1) 0.18(1) 0.081(8) -0.07(1) -0.026(7) 0.061(9) C(24) 0.17(2) 0.23(2) 0.076(8) -0.10(1) -0.021(9) 0.08(1) C(25) 0.094(7) 0.125(10) 0.066(6) -0.019(7) 0.036(5) 0.021(6) C(26) 0.090(8) 0.18(1) 0.108(9) -0.024(8) 0.021(7) 0.083(10) C(27) 0.17(2) 0.16(1) 0.11(1) -0.08(1) 0.07(1) -0.001(10) C(28) 0.13(1) 0.22(2) 0.073(8) 0.00(1) 0.016(8) 0.03(1) C(29) 0.085(6) 0.062(6) 0.050(4) -0.032(5) 0.019(4) 0.003(4) C(30) 0.093(7) 0.064(6) 0.065(5) -0.041(5) 0.008(5) 0.015(4) C(31) 0.056(5) 0.078(7) 0.082(6) -0.020(5) 0.000(4) 0.023(5) C(32) 0.065(6) 0.092(7) 0.077(6) -0.023(5) 0.019(5) 0.011(5) C(33) 0.070(6) 0.094(7) 0.066(5) -0.035(5) 0.016(4) 0.008(5) C(34) 0.063(5) 0.076(6) 0.072(5) -0.029(5) 0.021(4) 0.016(5) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR88 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rb(1) O(6) 2.917(6) . . yes Rb(1) O(7) 3.106(7) . . yes Rb(1) O(8) 2.991(7) . . yes Rb(1) O(9) 2.949(9) . . yes Rb(1) O(10) 2.959(9) . . yes Rb(1) O(11) 3.145(6) . . yes Rb(1) O(12) 2.870(6) . . yes Rb(1) O(18) 3.179(9) . . yes O(1) C(1) 1.21(1) . . yes O(2) C(1) 1.30(1) . . yes O(3) C(11) 1.23(1) . . yes O(4) C(11) 1.30(1) . . yes O(5) C(6) 1.37(1) . . yes O(5) C(10) 1.42(1) . . yes O(6) C(16) 1.366(10) . . yes O(6) C(20) 1.42(1) . . yes O(7) C(7) 1.36(1) . . yes O(7) C(21) 1.42(1) . . yes O(8) C(22) 1.39(1) . . yes O(8) C(23) 1.44(1) . . yes O(9) C(24) 1.40(2) . . yes O(9) C(28) 1.23(2) . . yes O(10) C(26) 1.38(2) . . yes O(10) C(27) 1.30(2) . . yes O(11) C(17) 1.35(1) . . yes O(11) C(25) 1.42(1) . . yes O(12) C(29) 1.23(1) . . yes O(13) N(1) 1.21(1) . . yes O(14) N(1) 1.22(1) . . yes O(15) N(2) 1.21(1) . . yes O(16) N(2) 1.23(1) . . yes O(17) N(3) 1.21(1) . . yes O(18) N(3) 1.24(1) . . yes N(1) C(34) 1.45(1) . . yes N(2) C(32) 1.41(1) . . yes N(3) C(30) 1.48(1) . . yes C(1) C(2) 1.48(1) . . yes C(2) C(3) 1.30(1) . . yes C(3) C(4) 1.46(1) . . yes C(4) C(5) 1.41(1) . . yes C(4) C(9) 1.38(1) . . yes C(5) C(6) 1.40(1) . . yes C(6) C(7) 1.40(1) . . yes C(7) C(8) 1.40(1) . . yes C(8) C(9) 1.38(1) . . yes C(11) C(12) 1.45(1) . . yes C(12) C(13) 1.33(1) . . yes C(13) C(14) 1.44(1) . . yes C(14) C(15) 1.40(1) . . yes C(14) C(19) 1.38(1) . . yes C(15) C(16) 1.37(1) . . yes C(16) C(17) 1.42(1) . . yes C(17) C(18) 1.39(1) . . yes C(18) C(19) 1.36(1) . . yes C(21) C(22) 1.50(1) . . yes C(23) C(24) 1.42(2) . . yes C(25) C(26) 1.48(2) . . yes C(27) C(28) 1.42(2) . . yes C(29) C(30) 1.46(1) . . yes C(29) C(34) 1.48(1) . . yes C(30) C(31) 1.37(1) . . yes C(31) C(32) 1.39(1) . . yes C(32) C(33) 1.38(1) . . yes C(33) C(34) 1.37(1) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(6) Rb(1) O(7) 89.4(2) . 1_555 1_555 yes O(6) Rb(1) O(8) 141.3(2) . 1_555 1_555 yes O(6) Rb(1) O(9) 158.6(3) . 1_555 1_555 yes O(6) Rb(1) O(10) 103.9(2) . 1_555 1_555 yes O(6) Rb(1) O(11) 50.4(2) . 1_555 1_555 yes O(6) Rb(1) O(12) 80.6(2) . 1_555 1_555 yes O(6) Rb(1) O(18) 118.6(2) . 1_555 1_555 yes O(7) Rb(1) O(8) 54.9(2) . 1_555 1_555 yes O(7) Rb(1) O(9) 101.5(3) . 1_555 1_555 yes O(7) Rb(1) O(10) 131.7(3) . 1_555 1_555 yes O(7) Rb(1) O(11) 114.2(2) . 1_555 1_555 yes O(7) Rb(1) O(12) 72.0(2) . 1_555 1_555 yes O(7) Rb(1) O(18) 108.0(2) . 1_555 1_555 yes O(8) Rb(1) O(9) 56.9(3) . 1_555 1_555 yes O(8) Rb(1) O(10) 111.0(2) . 1_555 1_555 yes O(8) Rb(1) O(11) 152.4(2) . 1_555 1_555 yes O(8) Rb(1) O(12) 74.8(2) . 1_555 1_555 yes O(8) Rb(1) O(18) 67.7(2) . 1_555 1_555 yes O(9) Rb(1) O(10) 55.2(3) . 1_555 1_555 yes O(9) Rb(1) O(11) 108.2(3) . 1_555 1_555 yes O(9) Rb(1) O(12) 120.2(3) . 1_555 1_555 yes O(9) Rb(1) O(18) 75.7(4) . 1_555 1_555 yes O(10) Rb(1) O(11) 54.4(2) . 1_555 1_555 yes O(10) Rb(1) O(12) 155.3(3) . 1_555 1_555 yes O(10) Rb(1) O(18) 105.6(3) . 1_555 1_555 yes O(11) Rb(1) O(12) 129.1(2) . 1_555 1_555 yes O(11) Rb(1) O(18) 135.4(2) . 1_555 1_555 yes O(12) Rb(1) O(18) 53.1(2) . 1_555 1_555 yes C(6) O(5) C(10) 117.5(9) . 1_555 1_555 yes Rb(1) O(6) C(16) 129.6(5) . 1_555 1_555 yes Rb(1) O(6) C(20) 110.6(5) . 1_555 1_555 yes C(16) O(6) C(20) 117.6(7) . 1_555 1_555 yes Rb(1) O(7) C(7) 106.8(5) . 1_555 1_555 yes Rb(1) O(7) C(21) 104.4(5) . 1_555 1_555 yes C(7) O(7) C(21) 117.8(7) . 1_555 1_555 yes Rb(1) O(8) C(22) 121.1(5) . 1_555 1_555 yes Rb(1) O(8) C(23) 116.5(7) . 1_555 1_555 yes C(22) O(8) C(23) 112.6(9) . 1_555 1_555 yes Rb(1) O(9) C(24) 113.2(8) . 1_555 1_555 yes Rb(1) O(9) C(28) 121(1) . 1_555 1_555 yes C(24) O(9) C(28) 123(1) . 1_555 1_555 yes Rb(1) O(10) C(26) 118.9(8) . 1_555 1_555 yes Rb(1) O(10) C(27) 120.1(9) . 1_555 1_555 yes C(26) O(10) C(27) 120(1) . 1_555 1_555 yes Rb(1) O(11) C(17) 120.7(5) . 1_555 1_555 yes Rb(1) O(11) C(25) 117.4(6) . 1_555 1_555 yes C(17) O(11) C(25) 119.2(7) . 1_555 1_555 yes Rb(1) O(12) C(29) 147.3(5) . 1_555 1_555 yes Rb(1) O(18) N(3) 125.4(6) . 1_555 1_555 yes O(13) N(1) O(14) 121.3(9) . 1_555 1_555 yes O(13) N(1) C(34) 120.1(8) . 1_555 1_555 yes O(14) N(1) C(34) 118.1(9) . 1_555 1_555 yes O(15) N(2) O(16) 123.5(10) . 1_555 1_555 yes O(15) N(2) C(32) 118.0(10) . 1_555 1_555 yes O(16) N(2) C(32) 118(1) . 1_555 1_555 yes O(17) N(3) O(18) 124.2(9) . 1_555 1_555 yes O(17) N(3) C(30) 118.8(9) . 1_555 1_555 yes O(18) N(3) C(30) 116.8(8) . 1_555 1_555 yes O(1) C(1) O(2) 123.8(9) . 1_555 1_555 yes O(1) C(1) C(2) 120.2(10) . 1_555 1_555 yes O(2) C(1) C(2) 116.0(9) . 1_555 1_555 yes C(1) C(2) C(3) 124(1) . 1_555 1_555 yes C(2) C(3) C(4) 126(1) . 1_555 1_555 yes C(3) C(4) C(5) 120.5(9) . 1_555 1_555 yes C(3) C(4) C(9) 120.3(9) . 1_555 1_555 yes C(5) C(4) C(9) 119.2(8) . 1_555 1_555 yes C(4) C(5) C(6) 119.2(8) . 1_555 1_555 yes O(5) C(6) C(5) 125.2(8) . 1_555 1_555 yes O(5) C(6) C(7) 113.8(8) . 1_555 1_555 yes C(5) C(6) C(7) 120.9(8) . 1_555 1_555 yes O(7) C(7) C(6) 115.6(8) . 1_555 1_555 yes O(7) C(7) C(8) 125.7(8) . 1_555 1_555 yes C(6) C(7) C(8) 118.5(8) . 1_555 1_555 yes C(7) C(8) C(9) 120.4(8) . 1_555 1_555 yes C(4) C(9) C(8) 121.5(9) . 1_555 1_555 yes O(3) C(11) O(4) 122.0(8) . 1_555 1_555 yes O(3) C(11) C(12) 123.2(8) . 1_555 1_555 yes O(4) C(11) C(12) 114.8(8) . 1_555 1_555 yes C(11) C(12) C(13) 122.8(8) . 1_555 1_555 yes C(12) C(13) C(14) 127.9(8) . 1_555 1_555 yes C(13) C(14) C(15) 121.3(8) . 1_555 1_555 yes C(13) C(14) C(19) 119.9(8) . 1_555 1_555 yes C(15) C(14) C(19) 118.7(8) . 1_555 1_555 yes C(14) C(15) C(16) 120.9(8) . 1_555 1_555 yes O(6) C(16) C(15) 125.1(8) . 1_555 1_555 yes O(6) C(16) C(17) 115.3(7) . 1_555 1_555 yes C(15) C(16) C(17) 119.5(8) . 1_555 1_555 yes O(11) C(17) C(16) 115.4(7) . 1_555 1_555 yes O(11) C(17) C(18) 125.8(8) . 1_555 1_555 yes C(16) C(17) C(18) 118.7(8) . 1_555 1_555 yes C(17) C(18) C(19) 120.6(9) . 1_555 1_555 yes C(14) C(19) C(18) 121.3(8) . 1_555 1_555 yes O(7) C(21) C(22) 107.5(8) . 1_555 1_555 yes O(8) C(22) C(21) 109.5(8) . 1_555 1_555 yes O(8) C(23) C(24) 113(1) . 1_555 1_555 yes O(9) C(24) C(23) 112(1) . 1_555 1_555 yes O(11) C(25) C(26) 109.7(9) . 1_555 1_555 yes O(10) C(26) C(25) 112(1) . 1_555 1_555 yes O(10) C(27) C(28) 119(1) . 1_555 1_555 yes O(9) C(28) C(27) 122(1) . 1_555 1_555 yes O(12) C(29) C(30) 126.3(8) . 1_555 1_555 yes O(12) C(29) C(34) 124.5(8) . 1_555 1_555 yes C(30) C(29) C(34) 109.1(8) . 1_555 1_555 yes N(3) C(30) C(29) 118.5(9) . 1_555 1_555 yes N(3) C(30) C(31) 115.0(8) . 1_555 1_555 yes C(29) C(30) C(31) 126.5(9) . 1_555 1_555 yes C(30) C(31) C(32) 119.1(8) . 1_555 1_555 yes N(2) C(32) C(31) 120.3(9) . 1_555 1_555 yes N(2) C(32) C(33) 120.0(10) . 1_555 1_555 yes C(31) C(32) C(33) 119.5(9) . 1_555 1_555 yes C(32) C(33) C(34) 121.3(9) . 1_555 1_555 yes N(1) C(34) C(29) 118.6(8) . 1_555 1_555 yes N(1) C(34) C(33) 117.2(8) . 1_555 1_555 yes C(29) C(34) C(33) 124.3(8) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Rb(1) O(6) C(16) C(15) -154.1(7) 1_555 1_555 1_555 1_555 yes Rb(1) O(6) C(16) C(17) 22(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(7) C(7) C(6) -65.4(8) 1_555 1_555 1_555 1_555 yes Rb(1) O(7) C(7) C(8) 109.8(9) 1_555 1_555 1_555 1_555 yes Rb(1) O(7) C(21) C(22) 70.1(8) 1_555 1_555 1_555 1_555 yes Rb(1) O(8) C(22) C(21) 26(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(8) C(23) C(24) -28(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(9) C(24) C(23) -57(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(9) C(28) C(27) 1(3) 1_555 1_555 1_555 1_555 yes Rb(1) O(10) C(26) C(25) 55(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(10) C(27) C(28) -2(2) 1_555 1_555 1_555 1_555 yes Rb(1) O(11) C(17) C(16) -26(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(11) C(17) C(18) 156.7(8) 1_555 1_555 1_555 1_555 yes Rb(1) O(11) C(25) C(26) 33(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(12) C(29) C(30) -6(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(12) C(29) C(34) 170.2(7) 1_555 1_555 1_555 1_555 yes Rb(1) O(18) N(3) O(17) -110(1) 1_555 1_555 1_555 1_555 yes Rb(1) O(18) N(3) C(30) 73.0(10) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(3) 171(1) 1_555 1_555 1_555 1_555 yes O(2) C(1) C(2) C(3) -10(1) 1_555 1_555 1_555 1_555 yes O(3) C(11) C(12) C(13) 3(1) 1_555 1_555 1_555 1_555 yes O(4) C(11) C(12) C(13) -179.0(10) 1_555 1_555 1_555 1_555 yes O(5) C(6) C(5) C(4) 179.5(9) 1_555 1_555 1_555 1_555 yes O(5) C(6) C(7) O(7) -2(1) 1_555 1_555 1_555 1_555 yes O(5) C(6) C(7) C(8) -178.2(9) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(7) C(7) 1.0(5) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(7) C(21) 126.6(5) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(8) C(22) -20.6(10) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(8) C(23) -164.1(8) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(9) C(24) -179.2(9) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(9) C(28) -15(2) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(10) C(26) -15(1) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(10) C(27) 176(1) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(11) C(17) 24.6(6) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(11) C(25) -174.5(8) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(12) C(29) 162(1) 1_555 1_555 1_555 1_555 yes O(6) Rb(1) O(18) N(3) -107.2(7) 1_555 1_555 1_555 1_555 yes O(6) C(16) C(15) C(14) -179.2(9) 1_555 1_555 1_555 1_555 yes O(6) C(16) C(17) O(11) 5(1) 1_555 1_555 1_555 1_555 yes O(6) C(16) C(17) C(18) -177.6(9) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(6) C(16) 98.6(7) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(6) C(20) -64.0(6) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(8) C(22) 5.4(7) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(8) C(23) -138.2(9) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(9) C(24) 61(1) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(9) C(28) -134(1) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(10) C(26) -116(1) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(10) C(27) 74(1) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(11) C(17) -42.7(7) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(11) C(25) 118.3(7) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(12) C(29) -104(1) 1_555 1_555 1_555 1_555 yes O(7) Rb(1) O(18) N(3) -7.8(7) 1_555 1_555 1_555 1_555 yes O(7) C(7) C(6) C(5) 179.5(9) 1_555 1_555 1_555 1_555 yes O(7) C(7) C(8) C(9) -179.6(9) 1_555 1_555 1_555 1_555 yes O(7) C(21) C(22) O(8) -67(1) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(6) C(16) 119.5(7) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(6) C(20) -43.0(7) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(7) C(7) -163.1(6) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(7) C(21) -37.6(5) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(9) C(24) 27(1) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(9) C(28) -168(1) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(10) C(26) -177(1) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(10) C(27) 13(1) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(11) C(17) -102.4(7) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(11) C(25) 58.5(9) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(12) C(29) -47(1) 1_555 1_555 1_555 1_555 yes O(8) Rb(1) O(18) N(3) 30.2(7) 1_555 1_555 1_555 1_555 yes O(8) C(23) C(24) O(9) 58(2) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(6) C(16) -22(1) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(6) C(20) 174.6(10) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(7) C(7) 162.5(6) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(7) C(21) -72.0(6) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(8) C(22) 144.0(9) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(8) C(23) 0.5(9) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(10) C(26) 170(1) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(10) C(27) 1(1) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(11) C(17) -154.9(7) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(11) C(25) 6.0(8) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(12) C(29) -11(1) 1_555 1_555 1_555 1_555 yes O(9) Rb(1) O(18) N(3) 90.0(7) 1_555 1_555 1_555 1_555 yes O(9) C(28) C(27) O(10) 0(3) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(6) C(16) -34.4(8) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(6) C(20) 163.0(6) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(7) C(7) 109.1(6) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(7) C(21) -125.3(5) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(8) C(22) 132.3(8) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(8) C(23) -11.3(9) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(9) C(24) -165(1) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(9) C(28) -1(1) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(11) C(17) -167.7(8) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(11) C(25) -6.8(8) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(12) C(29) 60(1) 1_555 1_555 1_555 1_555 yes O(10) Rb(1) O(18) N(3) 137.0(7) 1_555 1_555 1_555 1_555 yes O(10) C(26) C(25) O(11) -58(1) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(6) C(16) -24.2(7) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(6) C(20) 173.3(7) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(7) C(7) 46.3(6) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(7) C(21) 171.8(5) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(8) C(22) 80.0(9) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(8) C(23) -63.6(10) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(9) C(24) -178(1) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(9) C(28) -14(1) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(10) C(26) -24(1) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(10) C(27) 166(1) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(12) C(29) 148(1) 1_555 1_555 1_555 1_555 yes O(11) Rb(1) O(18) N(3) -168.4(6) 1_555 1_555 1_555 1_555 yes O(11) C(17) C(16) C(15) -178.1(8) 1_555 1_555 1_555 1_555 yes O(11) C(17) C(18) C(19) 177(1) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(6) C(16) 170.4(7) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(6) C(20) 7.8(6) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(7) C(7) -79.3(5) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(7) C(21) 46.2(5) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(8) C(22) -73.1(8) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(8) C(23) 143.4(9) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(9) C(24) -14(1) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(9) C(28) 149(1) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(10) C(26) 82(1) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(10) C(27) -85(1) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(11) C(17) 43.2(7) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(11) C(25) -155.9(7) 1_555 1_555 1_555 1_555 yes O(12) Rb(1) O(18) N(3) -57.1(7) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(30) N(3) -7(1) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(30) C(31) 171.9(10) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(34) N(1) 6(1) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(34) C(33) -173.3(10) 1_555 1_555 1_555 1_555 yes O(13) N(1) C(34) C(29) 33(1) 1_555 1_555 1_555 1_555 yes O(13) N(1) C(34) C(33) -146(1) 1_555 1_555 1_555 1_555 yes O(14) N(1) C(34) C(29) -154(1) 1_555 1_555 1_555 1_555 yes O(14) N(1) C(34) C(33) 25(1) 1_555 1_555 1_555 1_555 yes O(15) N(2) C(32) C(31) 179(1) 1_555 1_555 1_555 1_555 yes O(15) N(2) C(32) C(33) -5(1) 1_555 1_555 1_555 1_555 yes O(16) N(2) C(32) C(31) 0(1) 1_555 1_555 1_555 1_555 yes O(16) N(2) C(32) C(33) 176(1) 1_555 1_555 1_555 1_555 yes O(17) N(3) C(30) C(29) 155.2(10) 1_555 1_555 1_555 1_555 yes O(17) N(3) C(30) C(31) -24(1) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(6) C(16) -151.2(7) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(6) C(20) 46.2(6) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(7) C(7) -119.0(5) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(7) C(21) 6.6(5) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(8) C(22) -128.9(8) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(8) C(23) 87.6(9) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(9) C(24) -44(1) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(9) C(28) 119(1) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(10) C(26) 110(1) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(10) C(27) -57(1) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(11) C(17) 117.1(6) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(11) C(25) -81.9(8) 1_555 1_555 1_555 1_555 yes O(18) Rb(1) O(12) C(29) 25(1) 1_555 1_555 1_555 1_555 yes O(18) N(3) C(30) C(29) -28(1) 1_555 1_555 1_555 1_555 yes O(18) N(3) C(30) C(31) 151.6(9) 1_555 1_555 1_555 1_555 yes N(1) C(34) C(29) C(30) -176.7(8) 1_555 1_555 1_555 1_555 yes N(1) C(34) C(33) C(32) 177.8(10) 1_555 1_555 1_555 1_555 yes N(2) C(32) C(31) C(30) 172.3(10) 1_555 1_555 1_555 1_555 yes N(2) C(32) C(33) C(34) -173(1) 1_555 1_555 1_555 1_555 yes N(3) C(30) C(29) C(34) 175.0(8) 1_555 1_555 1_555 1_555 yes N(3) C(30) C(31) C(32) -175.0(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -178.4(10) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) -177(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -178.4(9) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(9) C(8) 177.6(9) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -2(1) 1_555 1_555 1_555 1_555 yes C(4) C(9) C(8) C(7) 4(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(9) C(8) -3(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(5) C(10) 7(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 3(1) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(9) 2(1) 1_555 1_555 1_555 1_555 yes C(6) C(7) O(7) C(21) 177.6(8) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -4(1) 1_555 1_555 1_555 1_555 yes C(7) O(7) C(21) C(22) -171.6(8) 1_555 1_555 1_555 1_555 yes C(7) C(6) O(5) C(10) -169(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) O(7) C(21) -7(1) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -179.8(10) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -8(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(19) 174(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 176.3(9) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(19) C(18) -177.0(10) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 4(1) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) -2(1) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) 6(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) O(6) C(20) 7(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) -7(1) 1_555 1_555 1_555 1_555 yes C(16) C(17) O(11) C(25) 173.2(9) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0(1) 1_555 1_555 1_555 1_555 yes C(17) O(11) C(25) C(26) -164(1) 1_555 1_555 1_555 1_555 yes C(17) C(16) O(6) C(20) -175.9(8) 1_555 1_555 1_555 1_555 yes C(18) C(17) O(11) C(25) -3(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) O(8) C(23) 171(1) 1_555 1_555 1_555 1_555 yes C(22) O(8) C(23) C(24) -175(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) O(9) C(28) 138(2) 1_555 1_555 1_555 1_555 yes C(24) O(9) C(28) C(27) 163(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) O(10) C(27) -136(1) 1_555 1_555 1_555 1_555 yes C(26) O(10) C(27) C(28) -170(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 5(1) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) -2(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) 3(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -3(1) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) -5(1) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 2(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Rb(1) O(6) 2.917(6) . . ? Rb(1) O(7) 3.106(7) . . ? Rb(1) O(8) 2.991(7) . . ? Rb(1) O(9) 2.949(9) . . ? Rb(1) O(10) 2.959(9) . . ? Rb(1) O(11) 3.145(6) . . ? Rb(1) O(12) 2.870(6) . . ? Rb(1) O(18) 3.179(9) . . ? Rb(1) O(12) 2.870(6) . . ? Rb(1) O(6) 2.917(6) . . ? Rb(1) O(9) 2.949(9) . . ? Rb(1) O(10) 2.959(9) . . ? Rb(1) O(8) 2.991(7) . . ? Rb(1) O(7) 3.106(7) . . ? Rb(1) O(11) 3.145(6) . . ? Rb(1) O(18) 3.179(9) . . ? Rb(1) O(5) 3.562(8) . . ? O(1) O(4) 2.587(9) . 2_857 ? O(1) O(3) 3.302(10) . 2_857 ? O(1) C(11) 3.34(1) . 2_857 ? O(1) C(18) 3.44(1) . 2_856 ? O(1) C(22) 3.58(1) . 2_756 ? O(2) O(3) 2.659(9) . 2_857 ? O(2) C(11) 3.49(1) . 2_857 ? O(2) O(4) 3.559(9) . 2_857 ? O(3) C(10) 3.28(1) . 2_856 ? O(3) C(1) 3.36(1) . 2_857 ? O(4) C(25) 3.25(1) . 1_556 ? O(4) C(1) 3.42(1) . 2_857 ? O(6) O(13) 3.33(1) . 2_766 ? O(7) O(12) 3.517(10) . . ? O(8) N(3) 3.39(1) . . ? O(8) O(18) 3.44(1) . . ? O(8) O(12) 3.561(10) . . ? O(12) C(21) 3.28(1) . . ? O(12) C(20) 3.32(1) . . ? O(12) C(20) 3.50(1) . 2_766 ? O(13) C(20) 3.03(1) . . ? O(14) N(2) 3.13(2) . 2_666 ? O(14) O(16) 3.29(2) . 2_666 ? O(14) C(24) 3.31(1) . 1_556 ? O(14) O(15) 3.34(2) . 2_666 ? O(14) C(32) 3.49(2) . 2_666 ? O(15) C(21) 3.31(1) . 2_666 ? O(15) C(8) 3.31(1) . 2_666 ? O(15) C(19) 3.58(2) . 2_766 ? O(15) N(1) 3.58(2) . 2_666 ? O(16) C(13) 3.56(1) . 2_766 ? O(16) C(19) 3.59(1) . 2_766 ? O(18) C(24) 3.59(2) . . ? O(18) C(27) 3.59(2) . 2_765 ? N(2) C(19) 3.32(2) . 2_766 ? C(1) C(21) 3.52(1) . 2_756 ? C(3) C(7) 3.52(1) . 2_756 ? C(5) C(9) 3.49(1) . 2_756 ? C(13) C(31) 3.53(1) . 2_766 ? C(13) C(19) 3.57(1) . 2_856 ? C(14) C(31) 3.38(1) . 2_766 ? C(14) C(32) 3.41(1) . 2_766 ? C(15) C(30) 3.47(1) . 2_766 ? C(15) C(31) 3.52(1) . 2_766 ? C(16) C(34) 3.47(1) . 2_766 ? C(17) C(33) 3.54(1) . 2_766 ? C(19) C(32) 3.50(2) . 2_766 ? #------------------------------------------------------------------------------ data_tfk _database_code_CSD 171528 _audit_creation_date 'Wed Aug 29 11:55:32 2001' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C34 H36 K N3 O18 ' _chemical_formula_moiety '?' _chemical_formula_weight 813.77 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.910(3) _cell_length_b 21.460(4) _cell_length_c 7.556(1) _cell_angle_alpha 97.547(10) _cell_angle_beta 103.75(1) _cell_angle_gamma 89.281(6) _cell_volume 1859.2(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4037 _cell_measurement_theta_min 6.5 _cell_measurement_theta_max 66.7 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.992 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.607 _exptl_absorpt_correction_T_max 0.905 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10140 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_theta_max 68.22 _diffrn_measured_fraction_theta_max 0.8999 _diffrn_reflns_theta_full 68.22 _diffrn_measured_fraction_theta_full 0.8999 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6113 _reflns_number_gt 3271 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.1826 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3662 _refine_ls_number_parameters 505 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.12600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0001 _refine_diff_density_max 0.36 _refine_diff_density_min -0.35 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'K' 'K' 0.387 1.066 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K(1) K 0.8216(1) 0.28836(6) 0.7754(2) 0.0500(4) Uani 1.00 d . . . O(1) O 1.4137(4) 0.0009(2) 1.1656(7) 0.065(1) Uani 1.00 d . . . O(2) O 1.5278(4) 0.0857(2) 1.2238(7) 0.066(1) Uani 1.00 d . . . O(3) O 1.3104(4) -0.0229(2) 1.5654(8) 0.075(2) Uani 1.00 d . . . O(4) O 1.4308(4) 0.0593(2) 1.6181(7) 0.069(2) Uani 1.00 d . . . O(5) O 0.9634(3) 0.1929(2) 0.6424(6) 0.056(1) Uani 1.00 d . . . O(6) O 0.9696(3) 0.2378(2) 1.1028(6) 0.050(1) Uani 1.00 d . . . O(7) O 1.0269(3) 0.3048(2) 0.6307(6) 0.051(1) Uani 1.00 d . . . O(8) O 0.8567(4) 0.3950(2) 0.5696(6) 0.058(1) Uani 1.00 d . . . O(9) O 0.6694(4) 0.3063(2) 0.4534(6) 0.070(2) Uani 1.00 d . . . O(10) O 0.6256(4) 0.2078(2) 0.6388(6) 0.059(1) Uani 1.00 d . . . O(11) O 0.7740(3) 0.1804(2) 0.9698(6) 0.054(1) Uani 1.00 d . . . O(12) O 0.6876(4) 0.3670(2) 0.9371(7) 0.060(1) Uani 1.00 d . . . O(13) O 0.9191(4) 0.3947(2) 1.0053(7) 0.066(1) Uani 1.00 d . . . O(14) O 0.9434(4) 0.4891(2) 1.1437(7) 0.070(2) Uani 1.00 d . . . O(15) O 0.7398(5) 0.6318(3) 0.7231(10) 0.104(2) Uani 1.00 d . . . O(16) O 0.5550(5) 0.6197(3) 0.6326(10) 0.097(2) Uani 1.00 d . . . O(17) O 0.3683(4) 0.4385(3) 0.7273(10) 0.102(2) Uani 1.00 d . . . O(18) O 0.4602(5) 0.3713(3) 0.883(1) 0.130(3) Uani 1.00 d . . . N(1) N 0.8859(4) 0.4486(2) 1.0319(7) 0.048(2) Uani 1.00 d . . . N(2) N 0.6507(5) 0.6017(3) 0.7077(9) 0.071(2) Uani 1.00 d . . . N(3) N 0.4587(5) 0.4170(3) 0.8061(10) 0.071(2) Uani 1.00 d . . . C(1) C 1.4323(5) 0.0567(3) 1.1465(9) 0.050(2) Uani 1.00 d . . . C(2) C 1.3399(5) 0.0900(3) 1.0350(10) 0.056(2) Uani 1.00 d . . . C(3) C 1.3526(5) 0.1482(3) 1.0057(10) 0.052(2) Uani 1.00 d . . . C(4) C 1.2684(5) 0.1877(3) 0.8989(8) 0.045(2) Uani 1.00 d . . . C(5) C 1.1541(5) 0.1668(3) 0.8140(8) 0.044(2) Uani 1.00 d . . . C(6) C 1.0763(5) 0.2072(3) 0.7253(8) 0.042(2) Uani 1.00 d . . . C(7) C 1.1108(5) 0.2690(3) 0.7210(8) 0.042(2) Uani 1.00 d . . . C(8) C 1.2237(5) 0.2892(3) 0.8020(9) 0.050(2) Uani 1.00 d . . . C(9) C 1.3000(5) 0.2481(3) 0.8918(9) 0.051(2) Uani 1.00 d . . . C(10) C 0.9233(6) 0.1300(3) 0.629(1) 0.061(2) Uani 1.00 d . . . C(11) C 1.3325(5) 0.0326(3) 1.5483(9) 0.052(2) Uani 1.00 d . . . C(12) C 1.2450(5) 0.0709(3) 1.4439(9) 0.053(2) Uani 1.00 d . . . C(13) C 1.1424(5) 0.0477(3) 1.3496(10) 0.056(2) Uani 1.00 d . . . C(14) C 1.0466(5) 0.0815(3) 1.2459(9) 0.048(2) Uani 1.00 d . . . C(15) C 1.0591(5) 0.1452(3) 1.2272(8) 0.046(2) Uani 1.00 d . . . C(16) C 0.9670(5) 0.1767(3) 1.1350(8) 0.043(2) Uani 1.00 d . . . C(17) C 0.8597(5) 0.1449(3) 1.0614(9) 0.046(2) Uani 1.00 d . . . C(18) C 0.8477(5) 0.0828(3) 1.0806(9) 0.054(2) Uani 1.00 d . . . C(19) C 0.9417(5) 0.0520(3) 1.1717(9) 0.055(2) Uani 1.00 d . . . C(20) C 1.0753(5) 0.2725(3) 1.1844(9) 0.049(2) Uani 1.00 d . . . C(21) C 1.0555(5) 0.3692(3) 0.6273(10) 0.051(2) Uani 1.00 d . . . C(22) C 0.9550(5) 0.3956(3) 0.4980(9) 0.052(2) Uani 1.00 d . . . C(23) C 0.7524(6) 0.4028(4) 0.435(1) 0.065(2) Uani 1.00 d . . . C(24) C 0.7014(7) 0.3427(4) 0.330(1) 0.071(2) Uani 1.00 d . . . C(25) C 0.5922(7) 0.2564(4) 0.368(1) 0.076(3) Uani 1.00 d . . . C(26) C 0.5403(6) 0.2352(3) 0.509(1) 0.070(2) Uani 1.00 d . . . C(27) C 0.5855(5) 0.1954(3) 0.793(1) 0.057(2) Uani 1.00 d . . . C(28) C 0.6647(5) 0.1489(3) 0.888(1) 0.057(2) Uani 1.00 d . . . C(29) C 0.6761(5) 0.4212(3) 0.8956(8) 0.046(2) Uani 1.00 d . . . C(30) C 0.7728(5) 0.4657(3) 0.9285(8) 0.046(2) Uani 1.00 d . . . C(31) C 0.7655(5) 0.5227(3) 0.8692(9) 0.049(2) Uani 1.00 d . . . C(32) C 0.6590(5) 0.5430(3) 0.7768(9) 0.051(2) Uani 1.00 d . . . C(33) C 0.5603(5) 0.5067(3) 0.7566(10) 0.056(2) Uani 1.00 d . . . C(34) C 0.5678(5) 0.4494(3) 0.8186(9) 0.051(2) Uani 1.00 d . . . H(1) H 1.2671 0.0686 0.9810 0.0680 Uiso 1.00 calc . . . H(2) H 1.4269 0.1671 1.0610 0.0594 Uiso 1.00 calc . . . H(3) H 1.1299 0.1248 0.8202 0.0565 Uiso 1.00 calc . . . H(4) H 1.2483 0.3307 0.7953 0.0614 Uiso 1.00 calc . . . H(5) H 1.3777 0.2624 0.9538 0.0613 Uiso 1.00 calc . . . H(6) H 0.8439 0.1256 0.5688 0.0712 Uiso 1.00 calc . . . H(7) H 0.9668 0.1018 0.5637 0.0712 Uiso 1.00 calc . . . H(8) H 0.9334 0.1182 0.7506 0.0712 Uiso 1.00 calc . . . H(9) H 1.2619 0.1142 1.4417 0.0624 Uiso 1.00 calc . . . H(10) H 1.1288 0.0032 1.3518 0.0641 Uiso 1.00 calc . . . H(11) H 1.1311 0.1673 1.2833 0.0580 Uiso 1.00 calc . . . H(12) H 0.7738 0.0601 1.0282 0.0661 Uiso 1.00 calc . . . H(13) H 0.9336 0.0083 1.1844 0.0663 Uiso 1.00 calc . . . H(14) H 1.0936 0.2733 1.3160 0.0567 Uiso 1.00 calc . . . H(15) H 1.1374 0.2533 1.1396 0.0567 Uiso 1.00 calc . . . H(16) H 1.0685 0.3147 1.1579 0.0567 Uiso 1.00 calc . . . H(17) H 1.0663 0.3928 0.7488 0.0607 Uiso 1.00 calc . . . H(18) H 1.1259 0.3726 0.5894 0.0607 Uiso 1.00 calc . . . H(19) H 0.9407 0.3694 0.3792 0.0609 Uiso 1.00 calc . . . H(20) H 0.9726 0.4371 0.4786 0.0609 Uiso 1.00 calc . . . H(21) H 0.6972 0.4226 0.4953 0.0823 Uiso 1.00 calc . . . H(22) H 0.7695 0.4301 0.3533 0.0823 Uiso 1.00 calc . . . H(23) H 0.7614 0.3196 0.2760 0.0857 Uiso 1.00 calc . . . H(24) H 0.6397 0.3486 0.2297 0.0857 Uiso 1.00 calc . . . H(25) H 0.5355 0.2677 0.2649 0.0932 Uiso 1.00 calc . . . H(26) H 0.6346 0.2211 0.3190 0.0932 Uiso 1.00 calc . . . H(27) H 0.4761 0.2067 0.4552 0.0872 Uiso 1.00 calc . . . H(28) H 0.5080 0.2722 0.5698 0.0872 Uiso 1.00 calc . . . H(29) H 0.5879 0.2331 0.8818 0.0707 Uiso 1.00 calc . . . H(30) H 0.5073 0.1798 0.7604 0.0707 Uiso 1.00 calc . . . H(31) H 0.6733 0.1141 0.7950 0.0764 Uiso 1.00 calc . . . H(32) H 0.6334 0.1316 0.9761 0.0764 Uiso 1.00 calc . . . H(33) H 0.8335 0.5489 0.8915 0.0573 Uiso 1.00 calc . . . H(34) H 0.4859 0.5218 0.6977 0.0646 Uiso 1.00 calc . . . H(35) H 1.4915 0.0301 1.7201 0.0776 Uiso 1.00 calc . . . H(36) H 1.5828 0.0651 1.3057 0.0776 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K(1) 0.0457(7) 0.0485(7) 0.0531(9) 0.0046(6) 0.0051(6) 0.0101(6) O(1) 0.062(3) 0.049(3) 0.081(4) 0.000(2) 0.000(2) 0.024(2) O(2) 0.053(3) 0.058(3) 0.082(3) -0.002(2) -0.003(2) 0.028(2) O(3) 0.059(3) 0.055(3) 0.105(4) -0.002(2) -0.004(3) 0.032(3) O(4) 0.055(3) 0.058(3) 0.085(4) 0.003(2) -0.007(2) 0.024(3) O(5) 0.044(2) 0.044(2) 0.071(3) -0.008(2) -0.003(2) 0.011(2) O(6) 0.039(2) 0.043(2) 0.062(3) -0.004(2) -0.001(2) 0.013(2) O(7) 0.044(2) 0.044(2) 0.065(3) 0.001(2) 0.004(2) 0.020(2) O(8) 0.053(2) 0.065(3) 0.058(3) 0.014(2) 0.011(2) 0.023(2) O(9) 0.073(3) 0.081(3) 0.048(3) -0.010(3) -0.007(2) 0.024(3) O(10) 0.050(2) 0.062(3) 0.059(3) 0.003(2) -0.001(2) 0.017(2) O(11) 0.036(2) 0.049(2) 0.074(3) 0.000(2) 0.000(2) 0.022(2) O(12) 0.063(3) 0.049(2) 0.078(3) 0.003(2) 0.026(2) 0.026(2) O(13) 0.061(3) 0.053(3) 0.075(3) 0.012(2) -0.003(2) 0.009(2) O(14) 0.061(3) 0.062(3) 0.071(3) -0.003(2) -0.013(3) 0.006(3) O(15) 0.078(4) 0.072(4) 0.149(6) -0.023(3) -0.022(4) 0.056(4) O(16) 0.071(3) 0.079(4) 0.144(6) 0.021(3) 0.008(4) 0.056(4) O(17) 0.039(3) 0.109(5) 0.150(6) -0.004(3) 0.002(3) 0.031(4) O(18) 0.070(4) 0.107(5) 0.222(9) -0.023(4) 0.018(5) 0.086(6) N(1) 0.049(3) 0.052(3) 0.043(3) -0.001(2) 0.006(2) 0.010(2) N(2) 0.058(4) 0.053(3) 0.098(5) -0.003(3) -0.001(3) 0.031(3) N(3) 0.050(4) 0.064(4) 0.098(5) -0.013(3) 0.014(3) 0.012(4) C(1) 0.048(3) 0.053(4) 0.050(4) 0.009(3) 0.009(3) 0.012(3) C(2) 0.044(3) 0.059(4) 0.063(4) 0.005(3) 0.006(3) 0.016(3) C(3) 0.042(3) 0.050(3) 0.067(5) 0.008(3) 0.012(3) 0.020(3) C(4) 0.041(3) 0.049(3) 0.048(4) 0.003(3) 0.016(3) 0.011(3) C(5) 0.050(3) 0.040(3) 0.045(4) 0.003(3) 0.014(3) 0.013(3) C(6) 0.036(3) 0.047(3) 0.044(4) 0.003(2) 0.008(2) 0.008(3) C(7) 0.043(3) 0.037(3) 0.047(4) 0.006(2) 0.010(3) 0.015(3) C(8) 0.045(3) 0.042(3) 0.065(4) -0.002(3) 0.011(3) 0.018(3) C(9) 0.036(3) 0.048(3) 0.067(4) 0.000(3) 0.006(3) 0.013(3) C(10) 0.063(4) 0.047(3) 0.071(5) -0.017(3) 0.018(3) -0.002(3) C(11) 0.046(4) 0.050(4) 0.058(4) 0.001(3) 0.006(3) 0.010(3) C(12) 0.053(4) 0.047(3) 0.057(4) 0.004(3) 0.005(3) 0.011(3) C(13) 0.051(4) 0.043(3) 0.070(5) 0.006(3) 0.007(3) 0.011(3) C(14) 0.041(3) 0.054(3) 0.051(4) 0.004(3) 0.012(3) 0.011(3) C(15) 0.043(3) 0.048(3) 0.046(4) 0.003(3) 0.004(3) 0.014(3) C(16) 0.045(3) 0.040(3) 0.045(4) -0.002(2) 0.010(3) 0.008(3) C(17) 0.043(3) 0.049(3) 0.050(4) 0.001(3) 0.013(3) 0.016(3) C(18) 0.048(3) 0.049(3) 0.064(5) -0.006(3) 0.003(3) 0.018(3) C(19) 0.052(4) 0.047(3) 0.061(4) -0.004(3) 0.006(3) 0.011(3) C(20) 0.045(3) 0.039(3) 0.064(4) -0.002(3) 0.011(3) 0.009(3) C(21) 0.047(3) 0.039(3) 0.070(5) 0.006(3) 0.013(3) 0.020(3) C(22) 0.056(4) 0.055(4) 0.054(4) 0.008(3) 0.016(3) 0.032(3) C(23) 0.060(4) 0.081(5) 0.058(5) 0.024(4) 0.012(3) 0.033(4) C(24) 0.072(5) 0.086(5) 0.052(5) -0.004(4) 0.000(4) 0.027(4) C(25) 0.091(6) 0.070(5) 0.054(5) -0.008(4) -0.004(4) 0.003(4) C(26) 0.054(4) 0.066(4) 0.077(5) 0.000(3) -0.013(4) 0.019(4) C(27) 0.043(3) 0.060(4) 0.066(5) -0.003(3) 0.002(3) 0.016(3) C(28) 0.032(3) 0.060(4) 0.078(5) -0.011(3) 0.000(3) 0.023(3) C(29) 0.053(3) 0.042(3) 0.045(4) 0.002(3) 0.015(3) 0.012(3) C(30) 0.036(3) 0.048(3) 0.052(4) 0.006(2) 0.003(3) 0.013(3) C(31) 0.041(3) 0.044(3) 0.058(4) -0.006(3) 0.003(3) 0.011(3) C(32) 0.050(3) 0.039(3) 0.061(4) 0.002(3) 0.006(3) 0.016(3) C(33) 0.041(3) 0.051(4) 0.071(5) 0.002(3) 0.005(3) 0.007(3) C(34) 0.037(3) 0.055(4) 0.063(4) -0.007(3) 0.013(3) 0.007(3) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SHELXS97 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag K(1) O(5) 2.870(5) . . yes K(1) O(6) 2.998(4) . . yes K(1) O(7) 2.948(4) . . yes K(1) O(8) 3.017(5) . . yes K(1) O(9) 2.736(4) . . yes K(1) O(10) 2.827(4) . . yes K(1) O(11) 3.028(4) . . yes K(1) O(12) 2.685(5) . . yes K(1) O(13) 2.764(5) . . yes O(1) C(1) 1.254(8) . . yes O(2) C(1) 1.276(8) . . yes O(3) C(11) 1.251(7) . . yes O(4) C(11) 1.274(7) . . yes O(5) C(6) 1.361(7) . . yes O(5) C(10) 1.419(7) . . yes O(6) C(16) 1.367(7) . . yes O(6) C(20) 1.434(7) . . yes O(7) C(7) 1.359(6) . . yes O(7) C(21) 1.431(7) . . yes O(8) C(22) 1.402(8) . . yes O(8) C(23) 1.429(8) . . yes O(9) C(24) 1.410(9) . . yes O(9) C(25) 1.404(9) . . yes O(10) C(26) 1.417(8) . . yes O(10) C(27) 1.419(8) . . yes O(11) C(17) 1.372(7) . . yes O(11) C(28) 1.437(7) . . yes O(12) C(29) 1.241(7) . . yes O(13) N(1) 1.224(6) . . yes O(14) N(1) 1.219(6) . . yes O(15) N(2) 1.223(8) . . yes O(16) N(2) 1.228(7) . . yes O(17) N(3) 1.217(8) . . yes O(18) N(3) 1.204(8) . . yes N(1) C(30) 1.457(7) . . yes N(2) C(32) 1.420(8) . . yes N(3) C(34) 1.459(8) . . yes C(1) C(2) 1.459(9) . . yes C(2) C(3) 1.313(9) . . yes C(3) C(4) 1.466(8) . . yes C(4) C(5) 1.411(8) . . yes C(4) C(9) 1.367(8) . . yes C(5) C(6) 1.377(8) . . yes C(6) C(7) 1.401(8) . . yes C(7) C(8) 1.387(8) . . yes C(8) C(9) 1.380(8) . . yes C(11) C(12) 1.464(9) . . yes C(12) C(13) 1.326(9) . . yes C(13) C(14) 1.466(8) . . yes C(14) C(15) 1.407(8) . . yes C(14) C(19) 1.367(9) . . yes C(15) C(16) 1.373(8) . . yes C(16) C(17) 1.411(8) . . yes C(17) C(18) 1.373(8) . . yes C(18) C(19) 1.378(9) . . yes C(21) C(22) 1.510(8) . . yes C(23) C(24) 1.48(1) . . yes C(25) C(26) 1.47(1) . . yes C(27) C(28) 1.496(9) . . yes C(29) C(30) 1.458(8) . . yes C(29) C(34) 1.444(9) . . yes C(30) C(31) 1.352(8) . . yes C(31) C(32) 1.390(8) . . yes C(32) C(33) 1.384(9) . . yes C(33) C(34) 1.367(9) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(5) K(1) O(6) 72.5(1) . 1_555 1_555 yes O(5) K(1) O(7) 51.9(1) . 1_555 1_555 yes O(5) K(1) O(8) 101.8(1) . 1_555 1_555 yes O(5) K(1) O(9) 100.4(2) . 1_555 1_555 yes O(5) K(1) O(10) 89.9(1) . 1_555 1_555 yes O(5) K(1) O(11) 79.1(1) . 1_555 1_555 yes O(5) K(1) O(12) 171.7(1) . 1_555 1_555 yes O(5) K(1) O(13) 121.1(1) . 1_555 1_555 yes O(6) K(1) O(7) 90.4(1) . 1_555 1_555 yes O(6) K(1) O(8) 132.5(1) . 1_555 1_555 yes O(6) K(1) O(9) 166.8(1) . 1_555 1_555 yes O(6) K(1) O(10) 107.7(1) . 1_555 1_555 yes O(6) K(1) O(11) 50.4(1) . 1_555 1_555 yes O(6) K(1) O(12) 100.8(1) . 1_555 1_555 yes O(6) K(1) O(13) 76.1(1) . 1_555 1_555 yes O(7) K(1) O(8) 55.7(1) . 1_555 1_555 yes O(7) K(1) O(9) 93.7(1) . 1_555 1_555 yes O(7) K(1) O(10) 130.9(1) . 1_555 1_555 yes O(7) K(1) O(11) 126.3(1) . 1_555 1_555 yes O(7) K(1) O(12) 134.4(1) . 1_555 1_555 yes O(7) K(1) O(13) 80.4(1) . 1_555 1_555 yes O(8) K(1) O(9) 59.1(1) . 1_555 1_555 yes O(8) K(1) O(10) 119.6(1) . 1_555 1_555 yes O(8) K(1) O(11) 177.1(1) . 1_555 1_555 yes O(8) K(1) O(12) 86.3(1) . 1_555 1_555 yes O(8) K(1) O(13) 67.0(1) . 1_555 1_555 yes O(9) K(1) O(10) 60.5(1) . 1_555 1_555 yes O(9) K(1) O(11) 118.1(1) . 1_555 1_555 yes O(9) K(1) O(12) 85.3(2) . 1_555 1_555 yes O(9) K(1) O(13) 117.0(1) . 1_555 1_555 yes O(10) K(1) O(11) 57.6(1) . 1_555 1_555 yes O(10) K(1) O(12) 87.6(1) . 1_555 1_555 yes O(10) K(1) O(13) 147.5(2) . 1_555 1_555 yes O(11) K(1) O(12) 92.9(1) . 1_555 1_555 yes O(11) K(1) O(13) 114.9(1) . 1_555 1_555 yes O(12) K(1) O(13) 60.3(1) . 1_555 1_555 yes K(1) O(5) C(6) 108.8(3) . 1_555 1_555 yes K(1) O(5) C(10) 115.7(4) . 1_555 1_555 yes C(6) O(5) C(10) 118.7(5) . 1_555 1_555 yes K(1) O(6) C(16) 124.5(3) . 1_555 1_555 yes K(1) O(6) C(20) 114.5(3) . 1_555 1_555 yes C(16) O(6) C(20) 116.4(4) . 1_555 1_555 yes K(1) O(7) C(7) 106.3(3) . 1_555 1_555 yes K(1) O(7) C(21) 113.7(3) . 1_555 1_555 yes C(7) O(7) C(21) 117.5(4) . 1_555 1_555 yes K(1) O(8) C(22) 118.9(3) . 1_555 1_555 yes K(1) O(8) C(23) 108.8(4) . 1_555 1_555 yes C(22) O(8) C(23) 112.4(5) . 1_555 1_555 yes K(1) O(9) C(24) 120.8(4) . 1_555 1_555 yes K(1) O(9) C(25) 116.7(4) . 1_555 1_555 yes C(24) O(9) C(25) 114.1(6) . 1_555 1_555 yes K(1) O(10) C(26) 111.0(4) . 1_555 1_555 yes K(1) O(10) C(27) 106.6(3) . 1_555 1_555 yes C(26) O(10) C(27) 112.6(5) . 1_555 1_555 yes K(1) O(11) C(17) 123.1(3) . 1_555 1_555 yes K(1) O(11) C(28) 113.7(3) . 1_555 1_555 yes C(17) O(11) C(28) 116.4(5) . 1_555 1_555 yes K(1) O(12) C(29) 118.2(4) . 1_555 1_555 yes K(1) O(13) N(1) 133.2(4) . 1_555 1_555 yes O(13) N(1) O(14) 122.7(5) . 1_555 1_555 yes O(13) N(1) C(30) 119.5(5) . 1_555 1_555 yes O(14) N(1) C(30) 117.8(5) . 1_555 1_555 yes O(15) N(2) O(16) 122.9(6) . 1_555 1_555 yes O(15) N(2) C(32) 118.3(6) . 1_555 1_555 yes O(16) N(2) C(32) 118.8(6) . 1_555 1_555 yes O(17) N(3) O(18) 121.6(6) . 1_555 1_555 yes O(17) N(3) C(34) 119.7(6) . 1_555 1_555 yes O(18) N(3) C(34) 118.6(6) . 1_555 1_555 yes O(1) C(1) O(2) 122.5(6) . 1_555 1_555 yes O(1) C(1) C(2) 118.5(6) . 1_555 1_555 yes O(2) C(1) C(2) 119.0(6) . 1_555 1_555 yes C(1) C(2) C(3) 122.4(6) . 1_555 1_555 yes C(2) C(3) C(4) 128.7(6) . 1_555 1_555 yes C(3) C(4) C(5) 122.3(5) . 1_555 1_555 yes C(3) C(4) C(9) 118.5(5) . 1_555 1_555 yes C(5) C(4) C(9) 119.1(5) . 1_555 1_555 yes C(4) C(5) C(6) 119.9(5) . 1_555 1_555 yes O(5) C(6) C(5) 125.2(5) . 1_555 1_555 yes O(5) C(6) C(7) 114.9(5) . 1_555 1_555 yes C(5) C(6) C(7) 119.9(5) . 1_555 1_555 yes O(7) C(7) C(6) 114.8(5) . 1_555 1_555 yes O(7) C(7) C(8) 125.0(5) . 1_555 1_555 yes C(6) C(7) C(8) 120.1(5) . 1_555 1_555 yes C(7) C(8) C(9) 119.1(5) . 1_555 1_555 yes C(4) C(9) C(8) 121.9(5) . 1_555 1_555 yes O(3) C(11) O(4) 123.2(6) . 1_555 1_555 yes O(3) C(11) C(12) 121.2(6) . 1_555 1_555 yes O(4) C(11) C(12) 115.6(6) . 1_555 1_555 yes C(11) C(12) C(13) 122.3(6) . 1_555 1_555 yes C(12) C(13) C(14) 127.5(6) . 1_555 1_555 yes C(13) C(14) C(15) 120.9(5) . 1_555 1_555 yes C(13) C(14) C(19) 120.1(6) . 1_555 1_555 yes C(15) C(14) C(19) 118.9(5) . 1_555 1_555 yes C(14) C(15) C(16) 120.0(5) . 1_555 1_555 yes O(6) C(16) C(15) 125.4(5) . 1_555 1_555 yes O(6) C(16) C(17) 115.0(5) . 1_555 1_555 yes C(15) C(16) C(17) 119.6(5) . 1_555 1_555 yes O(11) C(17) C(16) 114.9(5) . 1_555 1_555 yes O(11) C(17) C(18) 124.9(5) . 1_555 1_555 yes C(16) C(17) C(18) 120.2(5) . 1_555 1_555 yes C(17) C(18) C(19) 119.2(6) . 1_555 1_555 yes C(14) C(19) C(18) 122.1(6) . 1_555 1_555 yes O(7) C(21) C(22) 107.1(5) . 1_555 1_555 yes O(8) C(22) C(21) 109.2(5) . 1_555 1_555 yes O(8) C(23) C(24) 113.1(6) . 1_555 1_555 yes O(9) C(24) C(23) 108.2(6) . 1_555 1_555 yes O(9) C(25) C(26) 107.8(6) . 1_555 1_555 yes O(10) C(26) C(25) 110.0(6) . 1_555 1_555 yes O(10) C(27) C(28) 107.7(5) . 1_555 1_555 yes O(11) C(28) C(27) 107.5(5) . 1_555 1_555 yes O(12) C(29) C(30) 122.9(5) . 1_555 1_555 yes O(12) C(29) C(34) 125.6(6) . 1_555 1_555 yes C(30) C(29) C(34) 111.4(5) . 1_555 1_555 yes N(1) C(30) C(29) 118.9(5) . 1_555 1_555 yes N(1) C(30) C(31) 116.6(5) . 1_555 1_555 yes C(29) C(30) C(31) 124.5(5) . 1_555 1_555 yes C(30) C(31) C(32) 119.5(5) . 1_555 1_555 yes N(2) C(32) C(31) 120.1(6) . 1_555 1_555 yes N(2) C(32) C(33) 119.9(6) . 1_555 1_555 yes C(31) C(32) C(33) 119.9(6) . 1_555 1_555 yes C(32) C(33) C(34) 120.4(6) . 1_555 1_555 yes N(3) C(34) C(29) 120.1(6) . 1_555 1_555 yes N(3) C(34) C(33) 116.5(6) . 1_555 1_555 yes C(29) C(34) C(33) 123.4(5) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 K(1) O(5) C(6) C(5) 128.6(5) 1_555 1_555 1_555 1_555 yes K(1) O(5) C(6) C(7) -49.4(6) 1_555 1_555 1_555 1_555 yes K(1) O(6) C(16) C(15) 149.8(5) 1_555 1_555 1_555 1_555 yes K(1) O(6) C(16) C(17) -28.8(7) 1_555 1_555 1_555 1_555 yes K(1) O(7) C(7) C(6) 49.1(6) 1_555 1_555 1_555 1_555 yes K(1) O(7) C(7) C(8) -132.2(6) 1_555 1_555 1_555 1_555 yes K(1) O(7) C(21) C(22) -62.7(6) 1_555 1_555 1_555 1_555 yes K(1) O(8) C(22) C(21) -35.3(6) 1_555 1_555 1_555 1_555 yes K(1) O(8) C(23) C(24) -45.3(7) 1_555 1_555 1_555 1_555 yes K(1) O(9) C(24) C(23) -49.5(7) 1_555 1_555 1_555 1_555 yes K(1) O(9) C(25) C(26) 48.2(7) 1_555 1_555 1_555 1_555 yes K(1) O(10) C(26) C(25) 51.2(7) 1_555 1_555 1_555 1_555 yes K(1) O(10) C(27) C(28) -76.3(5) 1_555 1_555 1_555 1_555 yes K(1) O(11) C(17) C(16) 28.7(7) 1_555 1_555 1_555 1_555 yes K(1) O(11) C(17) C(18) -149.8(5) 1_555 1_555 1_555 1_555 yes K(1) O(11) C(28) C(27) -26.9(7) 1_555 1_555 1_555 1_555 yes K(1) O(12) C(29) C(30) -61.7(7) 1_555 1_555 1_555 1_555 yes K(1) O(12) C(29) C(34) 121.5(6) 1_555 1_555 1_555 1_555 yes K(1) O(13) N(1) O(14) 179.2(4) 1_555 1_555 1_555 1_555 yes K(1) O(13) N(1) C(30) -0.1(8) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(3) -178.9(7) 1_555 1_555 1_555 1_555 yes O(2) C(1) C(2) C(3) 2(1) 1_555 1_555 1_555 1_555 yes O(3) C(11) C(12) C(13) -6(1) 1_555 1_555 1_555 1_555 yes O(4) C(11) C(12) C(13) 173.6(7) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(6) C(16) -61.3(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(6) C(20) 93.7(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(7) C(7) -49.8(3) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(7) C(21) 179.3(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(8) C(22) -21.1(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(8) C(23) 109.3(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(9) C(24) -78.6(5) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(9) C(25) 67.7(5) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(10) C(26) -120.6(5) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(10) C(27) 116.4(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(11) C(17) 47.5(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(11) C(28) -102.5(4) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(12) C(29) 166.6(8) 1_555 1_555 1_555 1_555 yes O(5) K(1) O(13) N(1) 151.7(5) 1_555 1_555 1_555 1_555 yes O(5) C(6) C(5) C(4) -178.4(6) 1_555 1_555 1_555 1_555 yes O(5) C(6) C(7) O(7) -1.5(8) 1_555 1_555 1_555 1_555 yes O(5) C(6) C(7) C(8) 179.7(6) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(5) C(6) -55.0(3) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(5) C(10) 81.6(4) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(7) C(7) 17.4(3) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(7) C(21) -113.5(4) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(8) C(22) 55.8(5) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(8) C(23) -173.8(4) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(9) C(24) -134.4(7) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(9) C(25) 11(1) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(10) C(26) 167.9(5) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(10) C(27) 44.9(4) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(11) C(17) -28.7(4) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(11) C(28) -178.7(5) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(12) C(29) 131.5(4) 1_555 1_555 1_555 1_555 yes O(6) K(1) O(13) N(1) -149.1(6) 1_555 1_555 1_555 1_555 yes O(6) C(16) C(15) C(14) -177.8(6) 1_555 1_555 1_555 1_555 yes O(6) C(16) C(17) O(11) -0.4(8) 1_555 1_555 1_555 1_555 yes O(6) C(16) C(17) C(18) 178.2(6) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(5) C(6) 49.9(3) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(5) C(10) -173.5(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(6) C(16) -110.7(4) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(6) C(20) 44.2(4) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(8) C(22) 3.8(4) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(8) C(23) 134.2(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(9) C(24) -26.7(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(9) C(25) 119.6(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(10) C(26) -85.5(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(10) C(27) 151.5(3) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(11) C(17) 24.6(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(11) C(28) -125.3(4) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(12) C(29) 30.2(5) 1_555 1_555 1_555 1_555 yes O(7) K(1) O(13) N(1) 118.1(6) 1_555 1_555 1_555 1_555 yes O(7) C(7) C(6) C(5) -179.7(5) 1_555 1_555 1_555 1_555 yes O(7) C(7) C(8) C(9) 179.2(6) 1_555 1_555 1_555 1_555 yes O(7) C(21) C(22) O(8) 64.1(7) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(5) C(6) 76.2(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(5) C(10) -147.2(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(6) C(16) -151.4(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(6) C(20) 3.6(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(7) C(7) 161.8(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(7) C(21) 30.9(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(9) C(24) 19.1(5) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(9) C(25) 165.4(6) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(10) C(26) -17.0(5) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(10) C(27) -140.0(3) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(11) C(17) 156(2) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(11) C(28) 6(2) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(12) C(29) -1.1(4) 1_555 1_555 1_555 1_555 yes O(8) K(1) O(13) N(1) 61.4(5) 1_555 1_555 1_555 1_555 yes O(8) C(23) C(24) O(9) 63.7(8) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(5) C(6) 136.5(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(5) C(10) -86.9(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(6) C(16) -2.7(9) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(6) C(20) 152.3(6) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(7) C(7) -150.1(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(7) C(21) 79.1(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(8) C(22) -116.2(5) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(8) C(23) 14.2(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(10) C(26) -18.6(5) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(10) C(27) -141.6(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(11) C(17) 143.5(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(11) C(28) -6.5(5) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(12) C(29) -60.4(4) 1_555 1_555 1_555 1_555 yes O(9) K(1) O(13) N(1) 28.8(6) 1_555 1_555 1_555 1_555 yes O(9) C(25) C(26) O(10) -67.1(8) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(5) C(6) -163.6(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(5) C(10) -27.0(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(6) C(16) 22.9(5) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(6) C(20) 177.8(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(7) C(7) -96.7(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(7) C(21) 132.4(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(8) C(22) -117.8(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(8) C(23) 12.5(5) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(9) C(24) -162.5(6) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(9) C(25) -16.3(5) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(11) C(17) 144.4(5) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(11) C(28) -5.6(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(12) C(29) -121.0(4) 1_555 1_555 1_555 1_555 yes O(10) K(1) O(13) N(1) -48.0(7) 1_555 1_555 1_555 1_555 yes O(10) C(27) C(28) O(11) 69.6(7) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(5) C(6) -106.7(4) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(5) C(10) 29.9(4) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(6) C(16) 29.0(4) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(6) C(20) -176.0(4) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(7) C(7) -20.8(4) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(7) C(21) -151.7(3) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(8) C(22) -129(2) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(8) C(23) 0(2) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(9) C(24) -161.7(5) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(9) C(25) -15.4(6) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(10) C(26) 162.3(5) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(10) C(27) 39.3(3) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(12) C(29) -178.3(4) 1_555 1_555 1_555 1_555 yes O(11) K(1) O(13) N(1) -116.2(5) 1_555 1_555 1_555 1_555 yes O(11) C(17) C(16) C(15) -179.2(6) 1_555 1_555 1_555 1_555 yes O(11) C(17) C(18) C(19) 178.2(6) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(5) C(6) -91.4(10) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(5) C(10) 45(1) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(6) C(16) 113.7(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(6) C(20) -91.3(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(7) C(7) 122.9(3) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(7) C(21) -7.9(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(8) C(22) 157.1(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(8) C(23) -72.5(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(9) C(24) 107.6(5) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(9) C(25) -106.1(5) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(10) C(26) 67.3(5) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(10) C(27) -55.7(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(11) C(17) -130.3(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(11) C(28) 79.7(4) 1_555 1_555 1_555 1_555 yes O(12) K(1) O(13) N(1) -37.8(5) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(30) N(1) -6.7(10) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(30) C(31) 173.3(7) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(34) N(3) 8(1) 1_555 1_555 1_555 1_555 yes O(12) C(29) C(34) C(33) -172.7(7) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(5) C(6) 6.0(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(5) C(10) 142.6(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(6) C(16) 169.2(5) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(6) C(20) -35.8(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(7) C(7) 93.2(3) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(7) C(21) -37.7(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(8) C(22) 97.8(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(8) C(23) -131.8(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(9) C(24) 54.4(6) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(9) C(25) -159.3(5) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(10) C(26) 76.2(5) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(10) C(27) -46.8(5) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(11) C(17) -71.9(5) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(11) C(28) 138.2(4) 1_555 1_555 1_555 1_555 yes O(13) K(1) O(12) C(29) 64.5(4) 1_555 1_555 1_555 1_555 yes O(13) N(1) C(30) C(29) 40.1(8) 1_555 1_555 1_555 1_555 yes O(13) N(1) C(30) C(31) -139.8(6) 1_555 1_555 1_555 1_555 yes O(14) N(1) C(30) C(29) -139.2(6) 1_555 1_555 1_555 1_555 yes O(14) N(1) C(30) C(31) 40.8(8) 1_555 1_555 1_555 1_555 yes O(15) N(2) C(32) C(31) 3(1) 1_555 1_555 1_555 1_555 yes O(15) N(2) C(32) C(33) -177.9(7) 1_555 1_555 1_555 1_555 yes O(16) N(2) C(32) C(31) -177.3(7) 1_555 1_555 1_555 1_555 yes O(16) N(2) C(32) C(33) 0(1) 1_555 1_555 1_555 1_555 yes O(17) N(3) C(34) C(29) -173.9(7) 1_555 1_555 1_555 1_555 yes O(17) N(3) C(34) C(33) 6(1) 1_555 1_555 1_555 1_555 yes O(18) N(3) C(34) C(29) 10(1) 1_555 1_555 1_555 1_555 yes O(18) N(3) C(34) C(33) -169.0(8) 1_555 1_555 1_555 1_555 yes N(1) C(30) C(29) C(34) 170.5(5) 1_555 1_555 1_555 1_555 yes N(1) C(30) C(31) C(32) -177.2(6) 1_555 1_555 1_555 1_555 yes N(2) C(32) C(31) C(30) -177.6(7) 1_555 1_555 1_555 1_555 yes N(2) C(32) C(33) C(34) 178.4(7) 1_555 1_555 1_555 1_555 yes N(3) C(34) C(29) C(30) -169.0(6) 1_555 1_555 1_555 1_555 yes N(3) C(34) C(33) C(32) 174.8(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -179.5(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(9) 178.0(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 175.8(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(9) C(8) -176.7(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -0.4(9) 1_555 1_555 1_555 1_555 yes C(4) C(9) C(8) C(7) 1(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(9) C(8) 0(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) O(5) C(10) -6.5(9) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 1.5(9) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(9) 0.1(9) 1_555 1_555 1_555 1_555 yes C(6) C(7) O(7) C(21) 177.7(6) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -2.2(10) 1_555 1_555 1_555 1_555 yes C(7) O(7) C(21) C(22) 172.2(5) 1_555 1_555 1_555 1_555 yes C(7) C(6) O(5) C(10) 175.5(6) 1_555 1_555 1_555 1_555 yes C(8) C(7) O(7) C(21) -3.6(9) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 177.6(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 4(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(19) -173.1(7) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -177.7(6) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(19) C(18) 176.9(7) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0.9(10) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) 0(1) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) 0(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) O(6) C(20) -4.7(9) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -0.6(10) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) -0.3(10) 1_555 1_555 1_555 1_555 yes C(16) C(17) O(11) C(28) 177.9(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0(1) 1_555 1_555 1_555 1_555 yes C(17) O(11) C(28) C(27) -179.1(6) 1_555 1_555 1_555 1_555 yes C(17) C(16) O(6) C(20) 176.6(5) 1_555 1_555 1_555 1_555 yes C(18) C(17) O(11) C(28) -0.6(9) 1_555 1_555 1_555 1_555 yes C(21) C(22) O(8) C(23) -164.0(6) 1_555 1_555 1_555 1_555 yes C(22) O(8) C(23) C(24) 88.5(7) 1_555 1_555 1_555 1_555 yes C(23) C(24) O(9) C(25) 163.4(6) 1_555 1_555 1_555 1_555 yes C(24) O(9) C(25) C(26) -163.3(6) 1_555 1_555 1_555 1_555 yes C(25) C(26) O(10) C(27) 170.7(6) 1_555 1_555 1_555 1_555 yes C(26) O(10) C(27) C(28) 161.8(5) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 2(1) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) -4(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) 10.2(10) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 4(1) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) -9.5(9) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -3(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag K(1) O(5) 2.870(5) . . ? K(1) O(6) 2.998(4) . . ? K(1) O(7) 2.948(4) . . ? K(1) O(8) 3.017(5) . . ? K(1) O(9) 2.736(4) . . ? K(1) O(10) 2.827(4) . . ? K(1) O(11) 3.028(4) . . ? K(1) O(12) 2.685(5) . . ? K(1) O(13) 2.764(5) . . ? K(1) O(12) 2.685(5) . . ? K(1) O(9) 2.736(4) . . ? K(1) O(13) 2.764(5) . . ? K(1) O(10) 2.827(4) . . ? K(1) O(5) 2.870(5) . . ? K(1) O(7) 2.948(4) . . ? K(1) O(6) 2.998(4) . . ? K(1) O(8) 3.017(5) . . ? K(1) O(11) 3.028(4) . . ? K(1) C(29) 3.449(6) . . ? K(1) C(27) 3.507(7) . . ? K(1) C(6) 3.552(6) . . ? K(1) C(7) 3.576(6) . . ? K(1) C(26) 3.588(7) . . ? K(1) C(25) 3.593(7) . . ? O(1) O(4) 2.612(6) . 2_858 ? O(1) C(28) 3.305(8) . 2_757 ? O(1) C(11) 3.402(7) . 2_858 ? O(1) C(1) 3.418(8) . 2_857 ? O(1) O(3) 3.429(7) . 2_858 ? O(1) O(2) 3.478(7) . 2_857 ? O(1) C(18) 3.590(7) . 2_757 ? O(1) O(1) 3.59(1) . 2_857 ? O(2) O(3) 2.666(6) . 2_858 ? O(2) C(11) 3.443(7) . 2_858 ? O(2) O(4) 3.465(6) . 2_858 ? O(3) C(1) 3.441(8) . 2_858 ? O(3) C(10) 3.539(8) . 2_757 ? O(4) C(27) 3.411(8) . 1_656 ? O(4) C(1) 3.421(8) . 2_858 ? O(4) C(28) 3.466(7) . 1_656 ? O(4) O(4) 3.53(1) . 2_858 ? O(4) C(2) 3.549(9) . 1_556 ? O(4) C(3) 3.587(9) . 1_556 ? O(6) O(13) 3.554(6) . . ? O(7) C(20) 3.533(8) . 1_554 ? O(8) O(13) 3.199(7) . . ? O(8) C(30) 3.290(8) . . ? O(8) N(1) 3.468(7) . . ? O(8) O(14) 3.581(6) . 2_767 ? O(9) O(16) 3.070(7) . 2_666 ? O(12) C(24) 3.048(9) . 1_556 ? O(13) C(20) 3.433(7) . . ? O(13) O(14) 3.447(7) . 2_767 ? O(13) C(21) 3.587(9) . . ? O(14) O(14) 2.90(1) . 2_767 ? O(14) N(1) 3.082(7) . 2_767 ? O(14) C(21) 3.294(8) . 2_767 ? O(14) C(22) 3.417(8) . 2_767 ? O(14) C(31) 3.497(8) . 2_767 ? O(14) C(22) 3.527(8) . 1_556 ? O(15) C(20) 2.925(8) . 2_767 ? O(15) O(17) 3.48(1) . 2_666 ? O(16) C(25) 3.17(1) . 2_666 ? O(16) O(17) 3.17(1) . 2_666 ? O(16) C(24) 3.22(1) . 2_666 ? O(16) N(3) 3.27(1) . 2_666 ? O(16) C(34) 3.510(10) . 2_666 ? O(16) C(26) 3.513(9) . 2_666 ? O(17) N(2) 3.24(1) . 2_666 ? O(18) C(8) 3.231(8) . 1_455 ? O(18) C(9) 3.295(8) . 1_455 ? O(18) C(32) 3.52(1) . 2_667 ? O(18) C(33) 3.57(1) . 2_667 ? N(3) C(33) 3.55(1) . 2_667 ? C(10) C(14) 3.577(10) . 1_554 ? #------------------------------------------------------------------------------