# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 188/257 data_General _audit_creation_date 'Thu Apr 6 21:17:17 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Tavarekere K. Chandrashekar' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' tkc@iitk.ac.in ' _publ_contact_author_fax ' +91-512-597436 ' _publ_contact_author_phone ' +91-512-597282 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc., Dalton Trans.' _publ_requested_category ' ?' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Core modified meso-Aryl Sapphyrins and Rubyrins; Structural and Anion Receptor Properties ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' A. Srinivasan ' ; ? ; ; Department of Chemistry, Indian Institute of Technology, Kanpur, U.P. 208 016, India ; ' V.G. Anand ' ; ? ; ; Department of Chemistry, Indian Institute of Technology, Kanpur, U.P. 208 016, India ; ' Simi K.Pushpan ' ; ? ; ; Department of Chemistry, Indian Institute of Technology, Kanpur, U.P. 208 016, India ; ' T. K. Chandrashekar ' ; ? ; ; Department of Chemistry, Indian Institute of Technology, Kanpur, U.P. 208 016, India ; ' K-I.Sugiura ' ; ? ; ; The Institute of Scientific and Industrial Research, Osaka University, Mihogaoka 8-1, Ibaraki, Osaka 567-0047, Japan ; ' Y. Sakata ' ; ? ; ; The Institute of Scientific and Industrial Research, Osaka University, Mihogaoka 8-1, Ibaraki, Osaka 567-0047, Japan ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _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. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_Sapphyrin_Se2_O_N2 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C48 H30 N2 O Se2 ' _chemical_formula_moiety 'C48 H30 N2 O Se2 ' _chemical_formula_weight 808.70 _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 12.638(4) _cell_length_b 14.765(3) _cell_length_c 10.037(2) _cell_angle_alpha 94.23(2) _cell_angle_beta 100.79(2) _cell_angle_gamma 108.72(2) _cell_volume 1724.4(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 9.0 _cell_measurement_theta_max 10.7 _cell_measurement_temperature 142.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.030 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.188 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.764 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8259 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_theta_max ? _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 28.91 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 1.5 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 0 _reflns_number_gt 4238 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0620 _refine_ls_wR_factor_ref 0.0711 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4312 _refine_ls_number_parameters 479 _refine_ls_goodness_of_fit_ref 1.266 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 1.0500 _refine_diff_density_max 0.59 _refine_diff_density_min -0.82 _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' 0.003 0.002 ;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' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Se' 'Se' -0.093 2.226 ;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 Se(1) Se 0.19452(6) 0.04712(4) 0.17138(6) 0.0203(2) Uani 1.00 d . . . Se(2) Se 0.29642(6) 0.12583(5) 0.47676(6) 0.0255(2) Uani 1.00 d . . . O(1) O 0.2689(3) 0.3953(3) 0.2275(4) 0.017(1) Uani 1.00 d . . . N(1) N 0.3731(4) 0.3044(3) 0.5944(5) 0.017(1) Uani 1.00 d . . . N(2) N 0.1665(4) 0.1412(3) -0.0350(5) 0.017(1) Uani 1.00 d . . . C(1) C 0.1601(5) -0.0450(4) 0.0180(6) 0.016(1) Uani 1.00 d . . . C(2) C 0.1884(6) -0.1252(4) 0.0568(6) 0.022(2) Uani 1.00 d . . . C(3) C 0.2375(5) -0.1208(4) 0.1973(6) 0.020(2) Uani 1.00 d . . . C(4) C 0.2475(5) -0.0356(4) 0.2784(6) 0.016(1) Uani 1.00 d . . . C(5) C 0.2987(5) 0.0028(4) 0.4180(6) 0.015(1) Uani 1.00 d . . . C(6) C 0.3658(5) -0.0262(4) 0.5215(6) 0.019(1) Uani 1.00 d . . . C(7) C 0.4112(5) 0.0387(4) 0.6428(6) 0.017(1) Uani 1.00 d . . . C(8) C 0.3874(5) 0.1244(4) 0.6467(6) 0.018(1) Uani 1.00 d . . . C(9) C 0.4233(5) 0.2034(4) 0.7542(6) 0.018(1) Uani 1.00 d . . . C(10) C 0.4095(5) 0.2920(4) 0.7267(6) 0.017(1) Uani 1.00 d . . . C(11) C 0.4262(5) 0.3797(4) 0.8171(6) 0.021(2) Uani 1.00 d . . . C(12) C 0.4004(5) 0.4427(4) 0.7377(6) 0.020(1) Uani 1.00 d . . . C(13) C 0.3670(5) 0.3937(4) 0.5963(6) 0.018(1) Uani 1.00 d . . . C(14) C 0.3369(5) 0.4313(4) 0.4734(6) 0.017(1) Uani 1.00 d . . . C(15) C 0.3358(5) 0.3829(4) 0.3479(6) 0.013(1) Uani 1.00 d . . . C(16) C 0.3886(5) 0.3165(4) 0.3110(6) 0.015(1) Uani 1.00 d . . . C(17) C 0.3468(5) 0.2826(4) 0.1753(6) 0.016(1) Uani 1.00 d . . . C(18) C 0.2688(5) 0.3289(4) 0.1231(6) 0.015(1) Uani 1.00 d . . . C(19) C 0.1949(5) 0.3123(4) -0.0045(6) 0.016(1) Uani 1.00 d . . . C(20) C 0.1636(5) 0.2212(4) -0.0883(6) 0.017(1) Uani 1.00 d . . . C(21) C 0.1189(6) 0.1979(4) -0.2348(6) 0.023(2) Uani 1.00 d . . . C(22) C 0.0954(6) 0.1021(4) -0.2672(6) 0.023(2) Uani 1.00 d . . . C(23) C 0.1258(5) 0.0672(4) -0.1424(6) 0.021(2) Uani 1.00 d . . . C(24) C 0.1218(5) -0.0270(4) -0.1151(6) 0.016(1) Uani 1.00 d . . . C(25) C 0.0780(5) -0.1095(4) -0.2319(6) 0.017(1) Uani 1.00 d . . . C(26) C 0.1167(5) -0.0986(4) -0.3532(6) 0.017(1) Uani 1.00 d . . . C(27) C 0.0762(5) -0.1746(5) -0.4605(6) 0.022(2) Uani 1.00 d . . . C(28) C -0.0011(5) -0.2621(4) -0.4465(6) 0.021(2) Uani 1.00 d . . . C(29) C -0.0395(5) -0.2743(4) -0.3263(6) 0.020(1) Uani 1.00 d . . . C(30) C 0.0001(5) -0.1968(4) -0.2193(6) 0.022(2) Uani 1.00 d . . . C(31) C 0.4721(5) 0.1910(4) 0.8941(6) 0.018(1) Uani 1.00 d . . . C(32) C 0.5675(6) 0.2610(4) 0.9770(7) 0.023(2) Uani 1.00 d . . . C(33) C 0.6124(7) 0.2506(5) 1.1098(7) 0.034(2) Uani 1.00 d . . . C(34) C 0.5633(6) 0.1677(5) 1.1606(6) 0.026(2) Uani 1.00 d . . . C(35) C 0.4687(5) 0.0950(4) 1.0799(6) 0.020(1) Uani 1.00 d . . . C(36) C 0.4232(5) 0.1064(4) 0.9484(6) 0.021(2) Uani 1.00 d . . . C(37) C 0.3034(5) 0.5181(4) 0.4775(6) 0.015(1) Uani 1.00 d . . . C(38) C 0.3492(5) 0.5909(4) 0.3998(6) 0.020(2) Uani 1.00 d . . . C(39) C 0.3261(6) 0.6777(5) 0.4118(7) 0.025(2) Uani 1.00 d . . . C(40) C 0.2538(6) 0.6892(5) 0.4925(7) 0.028(2) Uani 1.00 d . . . C(41) C 0.2058(6) 0.6178(5) 0.5664(6) 0.025(2) Uani 1.00 d . . . C(42) C 0.2316(6) 0.5323(4) 0.5615(6) 0.022(2) Uani 1.00 d . . . C(43) C 0.1435(5) 0.3860(4) -0.0525(6) 0.017(1) Uani 1.00 d . . . C(44) C 0.0327(6) 0.3559(5) -0.1380(7) 0.026(2) Uani 1.00 d . . . C(45) C -0.0123(6) 0.4237(5) -0.1861(7) 0.031(2) Uani 1.00 d . . . C(46) C 0.0480(6) 0.5212(5) -0.1493(7) 0.031(2) Uani 1.00 d . . . C(47) C 0.1531(6) 0.5513(5) -0.0620(7) 0.029(2) Uani 1.00 d . . . C(48) C 0.2036(5) 0.4850(4) -0.0149(6) 0.021(2) Uani 1.00 d . . . H(1) H 0.1753 -0.1800 -0.0083 0.0267 Uiso 1.00 calc . . . H(2) H 0.2615 -0.1705 0.2333 0.0237 Uiso 1.00 calc . . . H(3) H 0.3791 -0.0857 0.5103 0.0227 Uiso 1.00 calc . . . H(4) H 0.4562 0.0247 0.7197 0.0207 Uiso 1.00 calc . . . H(5) H 0.4509 0.3904 0.9136 0.0258 Uiso 1.00 calc . . . H(6) H 0.4030 0.5063 0.7677 0.0237 Uiso 1.00 calc . . . H(7) H 0.4439 0.2986 0.3710 0.0175 Uiso 1.00 calc . . . H(8) H 0.3666 0.2360 0.1245 0.0189 Uiso 1.00 calc . . . H(9) H 0.1079 0.2415 -0.2963 0.0289 Uiso 1.00 calc . . . H(10) H 0.0645 0.0650 -0.3561 0.0272 Uiso 1.00 calc . . . H(11) H 0.1710 -0.0390 -0.3622 0.0205 Uiso 1.00 calc . . . H(12) H 0.1019 -0.1666 -0.5433 0.0267 Uiso 1.00 calc . . . H(13) H -0.0284 -0.3137 -0.5201 0.0257 Uiso 1.00 calc . . . H(14) H -0.0915 -0.3347 -0.3164 0.0238 Uiso 1.00 calc . . . H(15) H -0.0267 -0.2044 -0.1375 0.0259 Uiso 1.00 calc . . . H(16) H 0.6037 0.3186 0.9419 0.0276 Uiso 1.00 calc . . . H(17) H 0.6764 0.3004 1.1648 0.0414 Uiso 1.00 calc . . . H(18) H 0.5940 0.1598 1.2511 0.0309 Uiso 1.00 calc . . . H(19) H 0.4348 0.0370 1.1155 0.0235 Uiso 1.00 calc . . . H(20) H 0.3580 0.0564 0.8941 0.0256 Uiso 1.00 calc . . . H(21) H 0.3952 0.5811 0.3399 0.0241 Uiso 1.00 calc . . . H(22) H 0.3606 0.7284 0.3640 0.0294 Uiso 1.00 calc . . . H(23) H 0.2361 0.7468 0.4978 0.0357 Uiso 1.00 calc . . . H(24) H 0.1553 0.6265 0.6215 0.0303 Uiso 1.00 calc . . . H(25) H 0.2007 0.4841 0.6152 0.0263 Uiso 1.00 calc . . . H(26) H -0.0108 0.2888 -0.1623 0.0304 Uiso 1.00 calc . . . H(27) H -0.0858 0.4031 -0.2459 0.0377 Uiso 1.00 calc . . . H(28) H 0.0162 0.5672 -0.1840 0.0375 Uiso 1.00 calc . . . H(29) H 0.1925 0.6186 -0.0324 0.0348 Uiso 1.00 calc . . . H(30) H 0.2787 0.5068 0.0424 0.0251 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 Se(1) 0.0301(3) 0.0181(3) 0.0140(3) 0.0123(2) 0.0017(2) 0.0010(2) Se(2) 0.0440(4) 0.0187(3) 0.0135(3) 0.0162(3) -0.0034(3) 0.0002(2) O(1) 0.019(2) 0.018(2) 0.013(2) 0.007(2) 0.002(2) -0.001(2) N(1) 0.025(3) 0.013(2) 0.009(2) 0.005(2) -0.001(2) -0.001(2) N(2) 0.017(3) 0.016(2) 0.014(2) 0.001(2) 0.000(2) 0.004(2) C(1) 0.016(3) 0.017(3) 0.013(3) 0.003(2) 0.002(2) 0.000(2) C(2) 0.029(3) 0.015(3) 0.021(3) 0.007(2) 0.003(3) 0.002(2) C(3) 0.028(3) 0.013(3) 0.019(3) 0.007(2) 0.006(3) 0.003(2) C(4) 0.021(3) 0.018(3) 0.012(3) 0.008(2) 0.005(2) 0.005(2) C(5) 0.017(3) 0.013(3) 0.018(3) 0.007(2) 0.008(2) 0.007(2) C(6) 0.024(3) 0.014(3) 0.019(3) 0.006(2) 0.004(3) 0.003(2) C(7) 0.020(3) 0.021(3) 0.014(3) 0.011(2) 0.003(2) 0.006(2) C(8) 0.021(3) 0.018(3) 0.013(3) 0.001(2) 0.005(2) 0.003(2) C(9) 0.016(3) 0.019(3) 0.019(3) 0.007(2) 0.006(2) 0.002(2) C(10) 0.018(3) 0.018(3) 0.016(3) 0.009(2) 0.002(2) 0.004(2) C(11) 0.025(3) 0.023(3) 0.012(3) 0.003(3) 0.004(2) 0.004(2) C(12) 0.030(3) 0.017(3) 0.013(3) 0.013(2) 0.000(3) -0.003(2) C(13) 0.028(3) 0.013(3) 0.012(3) 0.006(2) 0.005(2) -0.003(2) C(14) 0.019(3) 0.010(3) 0.020(3) 0.005(2) 0.000(2) 0.001(2) C(15) 0.013(3) 0.017(3) 0.010(3) 0.005(2) 0.002(2) 0.008(2) C(16) 0.012(3) 0.016(3) 0.016(3) 0.004(2) 0.003(2) 0.002(2) C(17) 0.014(3) 0.014(3) 0.021(3) 0.006(2) 0.007(2) 0.003(2) C(18) 0.027(3) 0.003(2) 0.016(3) 0.003(2) 0.013(2) 0.001(2) C(19) 0.023(3) 0.008(2) 0.014(3) 0.003(2) -0.001(2) 0.002(2) C(20) 0.020(3) 0.018(3) 0.009(3) 0.002(2) 0.001(2) -0.001(2) C(21) 0.030(3) 0.021(3) 0.017(3) 0.011(3) -0.001(3) 0.000(3) C(22) 0.027(3) 0.022(3) 0.014(3) 0.008(3) -0.006(3) -0.005(2) C(23) 0.024(3) 0.016(3) 0.026(3) 0.011(2) 0.008(3) 0.004(2) C(24) 0.007(3) 0.024(3) 0.013(3) 0.002(2) -0.004(2) 0.006(2) C(25) 0.022(3) 0.014(3) 0.015(3) 0.006(2) 0.001(2) -0.003(2) C(26) 0.022(3) 0.016(3) 0.014(3) 0.007(2) 0.006(2) 0.002(2) C(27) 0.027(3) 0.026(3) 0.020(3) 0.014(2) 0.009(3) 0.007(3) C(28) 0.023(3) 0.018(3) 0.021(3) 0.006(2) 0.002(3) 0.003(2) C(29) 0.020(3) 0.014(3) 0.022(3) 0.003(2) 0.000(3) 0.002(2) C(30) 0.023(3) 0.020(3) 0.018(3) 0.004(3) 0.003(3) 0.001(2) C(31) 0.026(3) 0.025(3) 0.007(3) 0.014(2) 0.004(2) 0.008(2) C(32) 0.025(3) 0.016(3) 0.024(3) 0.001(3) 0.003(3) 0.005(3) C(33) 0.043(4) 0.026(4) 0.023(4) 0.007(3) -0.004(3) 0.001(3) C(34) 0.031(4) 0.029(3) 0.015(3) 0.013(3) -0.006(3) 0.008(3) C(35) 0.026(3) 0.024(3) 0.022(3) 0.017(2) 0.014(2) 0.017(2) C(36) 0.026(3) 0.024(3) 0.012(3) 0.012(2) -0.003(3) 0.001(2) C(37) 0.019(3) 0.015(3) 0.008(3) 0.005(2) -0.006(2) 0.000(2) C(38) 0.017(3) 0.022(3) 0.020(3) 0.007(2) -0.001(2) 0.005(2) C(39) 0.021(3) 0.023(3) 0.028(3) 0.008(3) -0.003(3) 0.011(3) C(40) 0.031(4) 0.019(3) 0.029(4) 0.007(3) -0.005(3) 0.003(3) C(41) 0.029(3) 0.031(3) 0.019(3) 0.017(3) 0.002(3) -0.002(3) C(42) 0.030(3) 0.022(3) 0.013(3) 0.009(3) 0.005(3) -0.002(2) C(43) 0.025(3) 0.018(3) 0.010(3) 0.010(2) 0.003(2) 0.002(2) C(44) 0.025(3) 0.026(3) 0.026(3) 0.012(3) 0.002(3) -0.003(3) C(45) 0.026(3) 0.047(4) 0.025(3) 0.022(3) -0.001(3) 0.005(3) C(46) 0.049(4) 0.033(3) 0.028(3) 0.033(3) 0.008(3) 0.015(3) C(47) 0.037(4) 0.018(3) 0.033(4) 0.008(3) 0.007(3) 0.009(3) C(48) 0.023(3) 0.020(3) 0.018(3) 0.005(2) 0.005(3) 0.007(2) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF92 (PATTY)' _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 Se(1) C(1) 1.863(6) . . yes Se(1) C(4) 1.882(6) . . yes Se(2) C(5) 1.879(6) . . yes Se(2) C(8) 1.876(6) . . yes O(1) C(15) 1.399(7) . . yes O(1) C(18) 1.381(7) . . yes N(1) C(10) 1.368(7) . . yes N(1) C(13) 1.345(8) . . yes N(2) C(20) 1.341(8) . . yes N(2) C(23) 1.371(7) . . yes C(1) C(2) 1.404(9) . . yes C(1) C(24) 1.408(8) . . yes C(2) C(3) 1.418(8) . . yes C(2) H(1) 0.951 . . no C(3) C(4) 1.403(8) . . yes C(3) H(2) 0.949 . . no C(4) C(5) 1.418(8) . . yes C(5) C(6) 1.397(8) . . yes C(6) C(7) 1.394(8) . . yes C(6) H(3) 0.949 . . no C(7) C(8) 1.392(9) . . yes C(7) H(4) 0.946 . . no C(8) C(9) 1.422(8) . . yes C(9) C(10) 1.414(8) . . yes C(9) C(31) 1.474(8) . . yes C(10) C(11) 1.457(8) . . yes C(11) C(12) 1.346(9) . . yes C(11) H(5) 0.946 . . no C(12) C(13) 1.465(8) . . yes C(12) H(6) 0.953 . . no C(13) C(14) 1.426(8) . . yes C(14) C(15) 1.397(8) . . yes C(14) C(37) 1.473(8) . . yes C(15) C(16) 1.415(8) . . yes C(16) C(17) 1.359(8) . . yes C(16) H(7) 0.952 . . no C(17) C(18) 1.416(8) . . yes C(17) H(8) 0.950 . . no C(18) C(19) 1.390(8) . . yes C(19) C(20) 1.428(8) . . yes C(19) C(43) 1.501(9) . . yes C(20) C(21) 1.445(8) . . yes C(21) C(22) 1.351(9) . . yes C(21) H(9) 0.948 . . no C(22) C(23) 1.423(9) . . yes C(22) H(10) 0.953 . . no C(23) C(24) 1.423(8) . . yes C(24) C(25) 1.510(8) . . yes C(25) C(26) 1.396(8) . . yes C(25) C(30) 1.379(8) . . yes C(26) C(27) 1.388(8) . . yes C(26) H(11) 0.950 . . no C(27) C(28) 1.382(9) . . yes C(27) H(12) 0.949 . . no C(28) C(29) 1.385(9) . . yes C(28) H(13) 0.947 . . no C(29) C(30) 1.402(8) . . yes C(29) H(14) 0.948 . . no C(30) H(15) 0.946 . . no C(31) C(32) 1.383(8) . . yes C(31) C(36) 1.403(8) . . yes C(32) C(33) 1.388(9) . . yes C(32) H(16) 0.954 . . no C(33) C(34) 1.366(10) . . yes C(33) H(17) 0.944 . . no C(34) C(35) 1.387(8) . . yes C(34) H(18) 0.950 . . no C(35) C(36) 1.383(8) . . yes C(35) H(19) 0.954 . . no C(36) H(20) 0.950 . . no C(37) C(38) 1.411(8) . . yes C(37) C(42) 1.400(9) . . yes C(38) C(39) 1.404(9) . . yes C(38) H(21) 0.945 . . no C(39) C(40) 1.37(1) . . yes C(39) H(22) 0.951 . . no C(40) C(41) 1.380(9) . . yes C(40) H(23) 0.946 . . no C(41) C(42) 1.401(9) . . yes C(41) H(24) 0.951 . . no C(42) H(25) 0.953 . . no C(43) C(44) 1.410(8) . . yes C(43) C(48) 1.398(8) . . yes C(44) C(45) 1.376(10) . . yes C(44) H(26) 0.953 . . no C(45) C(46) 1.378(9) . . yes C(45) H(27) 0.948 . . no C(46) C(47) 1.363(9) . . yes C(46) H(28) 0.950 . . no C(47) C(48) 1.395(9) . . yes C(47) H(29) 0.953 . . no C(48) H(30) 0.952 . . no #------------------------------------------------------------------------------ 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 C(1) Se(1) C(4) 88.6(3) . 1_555 1_555 yes C(5) Se(2) C(8) 88.7(3) . 1_555 1_555 yes C(15) O(1) C(18) 107.5(5) . 1_555 1_555 yes C(10) N(1) C(13) 107.8(5) . 1_555 1_555 yes C(20) N(2) C(23) 106.5(5) . 1_555 1_555 yes Se(1) C(1) C(2) 109.8(4) . 1_555 1_555 yes Se(1) C(1) C(24) 121.8(5) . 1_555 1_555 yes C(2) C(1) C(24) 128.2(6) . 1_555 1_555 yes C(1) C(2) C(3) 117.0(5) . 1_555 1_555 yes C(1) C(2) H(1) 121.4 . 1_555 1_555 no C(3) C(2) H(1) 121.5 . 1_555 1_555 no C(2) C(3) C(4) 113.4(6) . 1_555 1_555 yes C(2) C(3) H(2) 123.4 . 1_555 1_555 no C(4) C(3) H(2) 123.1 . 1_555 1_555 no Se(1) C(4) C(3) 111.1(4) . 1_555 1_555 yes Se(1) C(4) C(5) 115.6(4) . 1_555 1_555 yes C(3) C(4) C(5) 132.9(6) . 1_555 1_555 yes Se(2) C(5) C(4) 116.5(4) . 1_555 1_555 yes Se(2) C(5) C(6) 109.9(4) . 1_555 1_555 yes C(4) C(5) C(6) 132.9(6) . 1_555 1_555 yes C(5) C(6) C(7) 114.9(5) . 1_555 1_555 yes C(5) C(6) H(3) 122.6 . 1_555 1_555 no C(7) C(6) H(3) 122.5 . 1_555 1_555 no C(6) C(7) C(8) 117.5(5) . 1_555 1_555 yes C(6) C(7) H(4) 121.2 . 1_555 1_555 no C(8) C(7) H(4) 121.4 . 1_555 1_555 no Se(2) C(8) C(7) 108.9(4) . 1_555 1_555 yes Se(2) C(8) C(9) 121.4(5) . 1_555 1_555 yes C(7) C(8) C(9) 129.7(6) . 1_555 1_555 yes C(8) C(9) C(10) 119.9(5) . 1_555 1_555 yes C(8) C(9) C(31) 119.3(5) . 1_555 1_555 yes C(10) C(9) C(31) 120.8(5) . 1_555 1_555 yes N(1) C(10) C(9) 119.6(5) . 1_555 1_555 yes N(1) C(10) C(11) 108.7(5) . 1_555 1_555 yes C(9) C(10) C(11) 131.7(5) . 1_555 1_555 yes C(10) C(11) C(12) 107.4(5) . 1_555 1_555 yes C(10) C(11) H(5) 126.2 . 1_555 1_555 no C(12) C(11) H(5) 126.4 . 1_555 1_555 no C(11) C(12) C(13) 106.2(5) . 1_555 1_555 yes C(11) C(12) H(6) 126.8 . 1_555 1_555 no C(13) C(12) H(6) 126.9 . 1_555 1_555 no N(1) C(13) C(12) 109.8(5) . 1_555 1_555 yes N(1) C(13) C(14) 121.9(5) . 1_555 1_555 yes C(12) C(13) C(14) 128.2(5) . 1_555 1_555 yes C(13) C(14) C(15) 119.2(5) . 1_555 1_555 yes C(13) C(14) C(37) 120.7(5) . 1_555 1_555 yes C(15) C(14) C(37) 120.1(5) . 1_555 1_555 yes O(1) C(15) C(14) 119.5(5) . 1_555 1_555 yes O(1) C(15) C(16) 107.4(5) . 1_555 1_555 yes C(14) C(15) C(16) 133.1(5) . 1_555 1_555 yes C(15) C(16) C(17) 108.4(5) . 1_555 1_555 yes C(15) C(16) H(7) 125.9 . 1_555 1_555 no C(17) C(16) H(7) 125.8 . 1_555 1_555 no C(16) C(17) C(18) 108.0(5) . 1_555 1_555 yes C(16) C(17) H(8) 125.9 . 1_555 1_555 no C(18) C(17) H(8) 126.1 . 1_555 1_555 no O(1) C(18) C(17) 108.2(5) . 1_555 1_555 yes O(1) C(18) C(19) 121.2(5) . 1_555 1_555 yes C(17) C(18) C(19) 130.5(5) . 1_555 1_555 yes C(18) C(19) C(20) 118.9(5) . 1_555 1_555 yes C(18) C(19) C(43) 121.4(5) . 1_555 1_555 yes C(20) C(19) C(43) 119.7(5) . 1_555 1_555 yes N(2) C(20) C(19) 122.0(5) . 1_555 1_555 yes N(2) C(20) C(21) 109.9(5) . 1_555 1_555 yes C(19) C(20) C(21) 128.0(6) . 1_555 1_555 yes C(20) C(21) C(22) 106.9(6) . 1_555 1_555 yes C(20) C(21) H(9) 126.6 . 1_555 1_555 no C(22) C(21) H(9) 126.5 . 1_555 1_555 no C(21) C(22) C(23) 106.4(5) . 1_555 1_555 yes C(21) C(22) H(10) 126.8 . 1_555 1_555 no C(23) C(22) H(10) 126.7 . 1_555 1_555 no N(2) C(23) C(22) 110.3(5) . 1_555 1_555 yes N(2) C(23) C(24) 118.5(5) . 1_555 1_555 yes C(22) C(23) C(24) 131.2(5) . 1_555 1_555 yes C(1) C(24) C(23) 121.7(5) . 1_555 1_555 yes C(1) C(24) C(25) 118.8(5) . 1_555 1_555 yes C(23) C(24) C(25) 119.5(5) . 1_555 1_555 yes C(24) C(25) C(26) 120.4(5) . 1_555 1_555 yes C(24) C(25) C(30) 120.3(6) . 1_555 1_555 yes C(26) C(25) C(30) 119.3(5) . 1_555 1_555 yes C(25) C(26) C(27) 120.3(5) . 1_555 1_555 yes C(25) C(26) H(11) 119.8 . 1_555 1_555 no C(27) C(26) H(11) 119.9 . 1_555 1_555 no C(26) C(27) C(28) 120.0(6) . 1_555 1_555 yes C(26) C(27) H(12) 120.0 . 1_555 1_555 no C(28) C(27) H(12) 120.0 . 1_555 1_555 no C(27) C(28) C(29) 120.4(6) . 1_555 1_555 yes C(27) C(28) H(13) 119.7 . 1_555 1_555 no C(29) C(28) H(13) 120.0 . 1_555 1_555 no C(28) C(29) C(30) 119.3(6) . 1_555 1_555 yes C(28) C(29) H(14) 120.2 . 1_555 1_555 no C(30) C(29) H(14) 120.4 . 1_555 1_555 no C(25) C(30) C(29) 120.7(6) . 1_555 1_555 yes C(25) C(30) H(15) 119.7 . 1_555 1_555 no C(29) C(30) H(15) 119.7 . 1_555 1_555 no C(9) C(31) C(32) 122.0(5) . 1_555 1_555 yes C(9) C(31) C(36) 120.9(5) . 1_555 1_555 yes C(32) C(31) C(36) 117.2(5) . 1_555 1_555 yes C(31) C(32) C(33) 122.2(6) . 1_555 1_555 yes C(31) C(32) H(16) 119.0 . 1_555 1_555 no C(33) C(32) H(16) 118.8 . 1_555 1_555 no C(32) C(33) C(34) 119.6(6) . 1_555 1_555 yes C(32) C(33) H(17) 120.3 . 1_555 1_555 no C(34) C(33) H(17) 120.2 . 1_555 1_555 no C(33) C(34) C(35) 120.0(6) . 1_555 1_555 yes C(33) C(34) H(18) 120.0 . 1_555 1_555 no C(35) C(34) H(18) 120.0 . 1_555 1_555 no C(34) C(35) C(36) 120.2(6) . 1_555 1_555 yes C(34) C(35) H(19) 119.8 . 1_555 1_555 no C(36) C(35) H(19) 120.0 . 1_555 1_555 no C(31) C(36) C(35) 120.8(5) . 1_555 1_555 yes C(31) C(36) H(20) 119.6 . 1_555 1_555 no C(35) C(36) H(20) 119.6 . 1_555 1_555 no C(14) C(37) C(38) 119.2(6) . 1_555 1_555 yes C(14) C(37) C(42) 121.7(5) . 1_555 1_555 yes C(38) C(37) C(42) 119.1(6) . 1_555 1_555 yes C(37) C(38) C(39) 119.8(6) . 1_555 1_555 yes C(37) C(38) H(21) 119.9 . 1_555 1_555 no C(39) C(38) H(21) 120.2 . 1_555 1_555 no C(38) C(39) C(40) 120.0(6) . 1_555 1_555 yes C(38) C(39) H(22) 120.0 . 1_555 1_555 no C(40) C(39) H(22) 120.0 . 1_555 1_555 no C(39) C(40) C(41) 120.9(6) . 1_555 1_555 yes C(39) C(40) H(23) 119.9 . 1_555 1_555 no C(41) C(40) H(23) 119.2 . 1_555 1_555 no C(40) C(41) C(42) 120.3(6) . 1_555 1_555 yes C(40) C(41) H(24) 120.0 . 1_555 1_555 no C(42) C(41) H(24) 119.6 . 1_555 1_555 no C(37) C(42) C(41) 119.7(6) . 1_555 1_555 yes C(37) C(42) H(25) 120.1 . 1_555 1_555 no C(41) C(42) H(25) 120.2 . 1_555 1_555 no C(19) C(43) C(44) 120.0(5) . 1_555 1_555 yes C(19) C(43) C(48) 121.3(5) . 1_555 1_555 yes C(44) C(43) C(48) 118.7(6) . 1_555 1_555 yes C(43) C(44) C(45) 119.8(6) . 1_555 1_555 yes C(43) C(44) H(26) 120.1 . 1_555 1_555 no C(45) C(44) H(26) 120.1 . 1_555 1_555 no C(44) C(45) C(46) 121.1(6) . 1_555 1_555 yes C(44) C(45) H(27) 119.5 . 1_555 1_555 no C(46) C(45) H(27) 119.5 . 1_555 1_555 no C(45) C(46) C(47) 119.7(6) . 1_555 1_555 yes C(45) C(46) H(28) 120.2 . 1_555 1_555 no C(47) C(46) H(28) 120.1 . 1_555 1_555 no C(46) C(47) C(48) 121.0(6) . 1_555 1_555 yes C(46) C(47) H(29) 119.5 . 1_555 1_555 no C(48) C(47) H(29) 119.5 . 1_555 1_555 no C(43) C(48) C(47) 119.6(6) . 1_555 1_555 yes C(43) C(48) H(30) 120.0 . 1_555 1_555 no C(47) C(48) H(30) 120.4 . 1_555 1_555 no #------------------------------------------------------------------------------ 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 Se(1) C(1) C(2) C(3) -1.3(7) 1_555 1_555 1_555 1_555 yes Se(1) C(1) C(24) C(23) 10.9(8) 1_555 1_555 1_555 1_555 yes Se(1) C(1) C(24) C(25) -170.6(4) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(3) C(2) -1.3(7) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(5) Se(2) 4.2(6) 1_555 1_555 1_555 1_555 yes Se(1) C(4) C(5) C(6) -166.0(6) 1_555 1_555 1_555 1_555 yes Se(2) C(5) C(4) C(3) 176.5(6) 1_555 1_555 1_555 1_555 yes Se(2) C(5) C(6) C(7) 2.0(7) 1_555 1_555 1_555 1_555 yes Se(2) C(8) C(7) C(6) -0.2(7) 1_555 1_555 1_555 1_555 yes Se(2) C(8) C(9) C(10) -12.0(8) 1_555 1_555 1_555 1_555 yes Se(2) C(8) C(9) C(31) 166.5(4) 1_555 1_555 1_555 1_555 yes O(1) C(15) C(14) C(13) 156.6(5) 1_555 1_555 1_555 1_555 yes O(1) C(15) C(14) C(37) -21.3(8) 1_555 1_555 1_555 1_555 yes O(1) C(15) C(16) C(17) -5.6(6) 1_555 1_555 1_555 1_555 yes O(1) C(18) C(17) C(16) 3.3(6) 1_555 1_555 1_555 1_555 yes O(1) C(18) C(19) C(20) -155.1(5) 1_555 1_555 1_555 1_555 yes O(1) C(18) C(19) C(43) 22.0(9) 1_555 1_555 1_555 1_555 yes N(1) C(10) C(9) C(8) -7.0(9) 1_555 1_555 1_555 1_555 yes N(1) C(10) C(9) C(31) 174.5(5) 1_555 1_555 1_555 1_555 yes N(1) C(10) C(11) C(12) -0.4(7) 1_555 1_555 1_555 1_555 yes N(1) C(13) C(12) C(11) 0.2(7) 1_555 1_555 1_555 1_555 yes N(1) C(13) C(14) C(15) -12.9(9) 1_555 1_555 1_555 1_555 yes N(1) C(13) C(14) C(37) 165.0(6) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(19) C(18) 24.6(9) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(19) C(43) -152.5(6) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(21) C(22) -0.1(8) 1_555 1_555 1_555 1_555 yes N(2) C(23) C(22) C(21) 0.6(8) 1_555 1_555 1_555 1_555 yes N(2) C(23) C(24) C(1) -1.1(9) 1_555 1_555 1_555 1_555 yes N(2) C(23) C(24) C(25) -179.6(5) 1_555 1_555 1_555 1_555 yes C(1) Se(1) C(4) C(3) 0.5(5) 1_555 1_555 1_555 1_555 yes C(1) Se(1) C(4) C(5) 174.5(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 1.8(9) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(23) C(22) 178.0(7) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(25) C(26) -131.7(6) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(25) C(30) 47.8(9) 1_555 1_555 1_555 1_555 yes C(2) C(1) Se(1) C(4) 0.4(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(24) C(23) -162.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(24) C(25) 15.8(10) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -173.9(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(24) 172.9(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 6(1) 1_555 1_555 1_555 1_555 yes C(4) Se(1) C(1) C(24) -174.2(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) Se(2) C(8) -174.1(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 172.7(6) 1_555 1_555 1_555 1_555 yes C(5) Se(2) C(8) C(7) 1.1(5) 1_555 1_555 1_555 1_555 yes C(5) Se(2) C(8) C(9) 179.9(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -1.2(9) 1_555 1_555 1_555 1_555 yes C(6) C(5) Se(2) C(8) -1.7(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -178.8(6) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 166.5(6) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(31) -14(1) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 172.3(6) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(31) C(32) 137.5(7) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(31) C(36) -42.2(9) 1_555 1_555 1_555 1_555 yes C(9) C(10) N(1) C(13) 180.0(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -179.7(6) 1_555 1_555 1_555 1_555 yes C(9) C(31) C(32) C(33) 178.6(7) 1_555 1_555 1_555 1_555 yes C(9) C(31) C(36) C(35) -179.6(6) 1_555 1_555 1_555 1_555 yes C(10) N(1) C(13) C(12) -0.5(7) 1_555 1_555 1_555 1_555 yes C(10) N(1) C(13) C(14) 176.9(6) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(31) C(32) -44.0(9) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(31) C(36) 136.3(7) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 0.1(7) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(1) C(13) 0.5(7) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(9) C(31) -6(1) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -176.9(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 163.9(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(37) -18.2(10) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -21.1(10) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(37) C(38) 135.3(6) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(37) C(42) -41.8(8) 1_555 1_555 1_555 1_555 yes C(14) C(15) O(1) C(18) -170.7(5) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 172.3(6) 1_555 1_555 1_555 1_555 yes C(14) C(37) C(38) C(39) -174.5(5) 1_555 1_555 1_555 1_555 yes C(14) C(37) C(42) C(41) 177.4(5) 1_555 1_555 1_555 1_555 yes C(15) O(1) C(18) C(17) -6.8(6) 1_555 1_555 1_555 1_555 yes C(15) O(1) C(18) C(19) 169.3(5) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(37) C(38) -46.8(8) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(37) C(42) 136.2(6) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 1.5(7) 1_555 1_555 1_555 1_555 yes C(16) C(15) O(1) C(18) 7.6(6) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(37) 160.9(6) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -172.3(6) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 20.0(10) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(43) -162.9(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -159.6(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(43) C(44) -147.3(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(43) C(48) 33.2(9) 1_555 1_555 1_555 1_555 yes C(19) C(20) N(2) C(23) 176.9(6) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -176.3(7) 1_555 1_555 1_555 1_555 yes C(19) C(43) C(44) C(45) -177.5(6) 1_555 1_555 1_555 1_555 yes C(19) C(43) C(48) C(47) 179.8(6) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(23) C(22) -0.6(7) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(23) C(24) 178.7(6) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(43) C(44) 29.8(9) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(43) C(48) -149.8(6) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -0.3(8) 1_555 1_555 1_555 1_555 yes C(21) C(20) N(2) C(23) 0.4(7) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(43) 23(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -178.6(7) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 46.9(9) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(30) -133.7(7) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -179.9(6) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(30) C(29) -178.9(6) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -1.3(10) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) -1(1) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) 0.6(10) 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) 0.6(10) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 0.5(10) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 1(1) 1_555 1_555 1_555 1_555 yes C(31) C(36) C(35) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(32) C(31) C(36) C(35) 0.6(10) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(31) C(36) -1(1) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 0(1) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -3.9(9) 1_555 1_555 1_555 1_555 yes C(37) C(42) C(41) C(40) -2.2(9) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(42) C(41) 0.4(8) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 2.1(9) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(42) 2.6(8) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) 0.9(10) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) -1(1) 1_555 1_555 1_555 1_555 yes C(43) C(48) C(47) C(46) -2(1) 1_555 1_555 1_555 1_555 yes C(44) C(43) C(48) C(47) 0.2(10) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(46) C(47) -1(1) 1_555 1_555 1_555 1_555 yes C(45) C(44) C(43) C(48) 2.1(10) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(47) C(48) 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 O(1) C(29) 3.255(8) . 2_555 ? N(1) C(38) 3.338(8) . 2_666 ? N(2) C(36) 3.476(9) . 1_554 ? C(1) C(36) 3.588(9) . 1_554 ? C(6) C(6) 3.35(1) . 2_656 ? C(6) C(26) 3.486(9) . 1_556 ? C(6) C(7) 3.568(9) . 2_656 ? C(10) C(38) 3.506(9) . 2_666 ? C(10) C(21) 3.592(9) . 1_556 ? C(13) C(38) 3.513(9) . 2_666 ? C(15) C(29) 3.526(8) . 2_555 ? C(21) C(27) 3.469(9) . 2_554 ? C(21) C(28) 3.594(9) . 2_554 ? C(23) C(36) 3.541(9) . 1_554 ? C(24) C(36) 3.591(8) . 1_554 ? C(27) C(40) 3.53(1) . 1_544 ? C(28) C(41) 3.589(10) . 1_544 ? C(33) C(47) 3.570(10) . 2_666 ? C(35) C(35) 3.51(1) . 2_657 ? C(45) C(47) 3.38(1) . 2_565 ? C(45) C(46) 3.55(1) . 2_565 ? C(46) C(46) 3.46(1) . 2_565 ? C(46) C(47) 3.57(1) . 2_565 ? Se(2) N(1) 2.600(4) . . ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_Saphrine-S3-F #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C49 H31 Cl3 N2 S3 ' _chemical_formula_moiety '?' _chemical_formula_weight 850.34 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 12.66(1) _cell_length_b 11.36(2) _cell_length_c 29.16(2) _cell_angle_alpha 90 _cell_angle_beta 95.51(10) _cell_angle_gamma 90 _cell_volume 4174(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 4.2 _cell_measurement_theta_max 5.7 _cell_measurement_temperature 234.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.407 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.922 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 10013 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max ? _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.75 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.5 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 0 _reflns_number_gt 6874 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.1041 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6874 _refine_ls_number_parameters 541 _refine_ls_goodness_of_fit_ref 2.572 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00053|Fo|^2^]' _refine_ls_shift/su_max 0.8810 _refine_diff_density_max 0.93 _refine_diff_density_min -1.14 _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' 0.003 0.002 ;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) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;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 Cl(1) Cl -0.0670(2) 0.4813(2) 0.2639(2) 0.195(1) Uani 0.88 d P . . Cl(2) Cl 0.1563(2) 0.4401(3) 0.2626(1) 0.145(1) Uani 0.88 d P . . Cl(3) Cl 0.0156(3) 0.3170(3) 0.2024(1) 0.162(1) Uani 0.88 d P . . Cl(4) Cl 0.037(1) 0.325(1) 0.3111(6) 0.109(4) Uani 0.12 d P . . Cl(5) Cl -0.059(1) 0.466(1) 0.2105(6) 0.090(4) Uani 0.12 d P . . Cl(6) Cl 0.051(2) 0.432(2) 0.2870(8) 0.164(9) Uani 0.12 d P . . S(1) S 0.40295(8) 0.25866(8) 0.25190(3) 0.0331(2) Uani 1.00 d . . . S(2) S 0.67855(8) 0.61972(8) 0.31064(3) 0.0349(2) Uani 1.00 d . . . S(3) S 0.65533(7) 0.63020(8) 0.20451(3) 0.0322(2) Uani 1.00 d . . . N(1) N 0.5635(2) 0.4939(3) 0.36492(10) 0.0292(7) Uani 1.00 d . . . N(2) N 0.5338(2) 0.4969(2) 0.14513(9) 0.0273(6) Uani 1.00 d . . . C(1) C 0.4203(2) 0.3627(3) 0.2090(1) 0.0275(7) Uani 1.00 d . . . C(2) C 0.4391(3) 0.4746(3) 0.2298(1) 0.0297(8) Uani 1.00 d . . . C(3) C 0.4454(3) 0.4739(3) 0.2767(1) 0.0280(7) Uani 1.00 d . . . C(4) C 0.4320(3) 0.3600(3) 0.2964(1) 0.0287(8) Uani 1.00 d . . . C(5) C 0.4468(3) 0.3289(3) 0.3429(1) 0.0284(8) Uani 1.00 d . . . C(6) C 0.5025(3) 0.4030(3) 0.3764(1) 0.0275(7) Uani 1.00 d . . . C(7) C 0.5048(3) 0.3931(3) 0.4262(1) 0.0357(9) Uani 1.00 d . . . C(8) C 0.5676(3) 0.4814(3) 0.4440(1) 0.0349(9) Uani 1.00 d . . . C(9) C 0.6053(3) 0.5431(3) 0.4055(1) 0.0292(8) Uani 1.00 d . . . C(10) C 0.6793(3) 0.6349(3) 0.4056(1) 0.0315(8) Uani 1.00 d . . . C(11) C 0.7158(3) 0.6800(3) 0.3648(1) 0.0315(8) Uani 1.00 d . . . C(12) C 0.7820(3) 0.7774(3) 0.3601(1) 0.0349(9) Uani 1.00 d . . . C(13) C 0.8003(3) 0.8031(3) 0.3152(1) 0.0344(9) Uani 1.00 d . . . C(14) C 0.7484(3) 0.7249(3) 0.2834(1) 0.0297(8) Uani 1.00 d . . . C(15) C 0.7421(3) 0.7270(3) 0.2346(1) 0.0306(8) Uani 1.00 d . . . C(16) C 0.7946(3) 0.7974(3) 0.2049(1) 0.0322(8) Uani 1.00 d . . . C(17) C 0.7655(3) 0.7711(3) 0.1589(1) 0.0330(8) Uani 1.00 d . . . C(18) C 0.6900(3) 0.6805(3) 0.1517(1) 0.0312(8) Uani 1.00 d . . . C(19) C 0.6476(3) 0.6324(3) 0.1094(1) 0.0317(8) Uani 1.00 d . . . C(20) C 0.5720(3) 0.5417(3) 0.1064(1) 0.0288(8) Uani 1.00 d . . . C(21) C 0.5270(3) 0.4797(3) 0.0659(1) 0.0339(8) Uani 1.00 d . . . C(22) C 0.4629(3) 0.3945(3) 0.0809(1) 0.0337(8) Uani 1.00 d . . . C(23) C 0.4693(3) 0.4065(3) 0.1308(1) 0.0276(7) Uani 1.00 d . . . C(24) C 0.4204(3) 0.3326(3) 0.1620(1) 0.0284(8) Uani 1.00 d . . . C(25) C 0.4125(3) 0.2107(3) 0.3577(1) 0.0377(9) Uani 1.00 d . . . C(26) C 0.4832(4) 0.1364(4) 0.3822(2) 0.052(1) Uani 1.00 d . . . C(27) C 0.4505(6) 0.0247(4) 0.3951(2) 0.079(2) Uani 1.00 d . . . C(28) C 0.3454(7) -0.0092(5) 0.3847(2) 0.092(2) Uani 1.00 d . . . C(29) C 0.2752(5) 0.0659(5) 0.3611(2) 0.083(2) Uani 1.00 d . . . C(30) C 0.3078(4) 0.1748(5) 0.3474(1) 0.057(1) Uani 1.00 d . . . C(31) C 0.7241(3) 0.6873(4) 0.4503(1) 0.0384(9) Uani 1.00 d . . . C(32) C 0.6604(4) 0.7461(4) 0.4787(2) 0.054(1) Uani 1.00 d . . . C(33) C 0.7028(5) 0.7969(5) 0.5202(2) 0.073(2) Uani 1.00 d . . . C(34) C 0.8095(5) 0.7897(6) 0.5328(2) 0.085(2) Uani 1.00 d . . . C(35) C 0.8749(5) 0.7302(6) 0.5055(2) 0.076(2) Uani 1.00 d . . . C(36) C 0.8323(4) 0.6792(5) 0.4642(1) 0.057(1) Uani 1.00 d . . . C(37) C 0.6890(3) 0.6755(4) 0.0662(1) 0.0370(9) Uani 1.00 d . . . C(38) C 0.6716(4) 0.7924(4) 0.0513(1) 0.046(1) Uani 1.00 d . . . C(39) C 0.7123(4) 0.8308(4) 0.0110(2) 0.061(1) Uani 1.00 d . . . C(40) C 0.7700(4) 0.7571(5) -0.0139(1) 0.066(1) Uani 1.00 d . . . C(41) C 0.7882(4) 0.6421(5) 0.0006(1) 0.063(1) Uani 1.00 d . . . C(42) C 0.7475(4) 0.6020(4) 0.0406(1) 0.049(1) Uani 1.00 d . . . C(43) C 0.3734(3) 0.2192(3) 0.1448(1) 0.0321(8) Uani 1.00 d . . . C(44) C 0.2670(3) 0.1930(4) 0.1503(1) 0.0390(9) Uani 1.00 d . . . C(45) C 0.2218(4) 0.0899(4) 0.1319(1) 0.052(1) Uani 1.00 d . . . C(46) C 0.2811(4) 0.0111(4) 0.1087(2) 0.057(1) Uani 1.00 d . . . C(47) C 0.3858(4) 0.0360(4) 0.1036(2) 0.058(1) Uani 1.00 d . . . C(48) C 0.4329(3) 0.1396(4) 0.1216(2) 0.046(1) Uani 1.00 d . . . C(49) C 0.0411(7) 0.4444(7) 0.2340(4) 0.117(3) Uani 1.00 d . . . H(1) H 0.4467 0.5444 0.2124 0.0356 Uiso 1.00 calc . . . H(2) H 0.4577 0.5430 0.2949 0.0336 Uiso 1.00 calc . . . H(3) H 0.4693 0.3359 0.4429 0.0428 Uiso 1.00 calc . . . H(4) H 0.5837 0.4994 0.4758 0.0418 Uiso 1.00 calc . . . H(5) H 0.8119 0.8221 0.3856 0.0419 Uiso 1.00 calc . . . H(6) H 0.8432 0.8667 0.3068 0.0413 Uiso 1.00 calc . . . H(7) H 0.8446 0.8566 0.2149 0.0386 Uiso 1.00 calc . . . H(8) H 0.7942 0.8111 0.1343 0.0395 Uiso 1.00 calc . . . H(9) H 0.5396 0.4952 0.0349 0.0406 Uiso 1.00 calc . . . H(10) H 0.4222 0.3386 0.0626 0.0404 Uiso 1.00 calc . . . H(11) H 0.5542 0.1611 0.3903 0.0621 Uiso 1.00 calc . . . H(12) H 0.4997 -0.0277 0.4110 0.0954 Uiso 1.00 calc . . . H(13) H 0.3224 -0.0844 0.3939 0.1109 Uiso 1.00 calc . . . H(14) H 0.2034 0.0427 0.3542 0.0998 Uiso 1.00 calc . . . H(15) H 0.2585 0.2257 0.3307 0.0689 Uiso 1.00 calc . . . H(16) H 0.5864 0.7521 0.4699 0.0646 Uiso 1.00 calc . . . H(17) H 0.6577 0.8362 0.5394 0.0874 Uiso 1.00 calc . . . H(18) H 0.8387 0.8260 0.5605 0.1018 Uiso 1.00 calc . . . H(19) H 0.9486 0.7238 0.5148 0.0913 Uiso 1.00 calc . . . H(20) H 0.8775 0.6387 0.4454 0.0687 Uiso 1.00 calc . . . H(21) H 0.6325 0.8448 0.0686 0.0556 Uiso 1.00 calc . . . H(22) H 0.6995 0.9094 0.0007 0.0729 Uiso 1.00 calc . . . H(23) H 0.7977 0.7846 -0.0411 0.0795 Uiso 1.00 calc . . . H(24) H 0.8284 0.5906 -0.0166 0.0753 Uiso 1.00 calc . . . H(25) H 0.7601 0.5230 0.0503 0.0588 Uiso 1.00 calc . . . H(26) H 0.2259 0.2457 0.1666 0.0468 Uiso 1.00 calc . . . H(27) H 0.1494 0.0732 0.1351 0.0622 Uiso 1.00 calc . . . H(28) H 0.2498 -0.0596 0.0965 0.0686 Uiso 1.00 calc . . . H(29) H 0.4264 -0.0178 0.0875 0.0696 Uiso 1.00 calc . . . H(30) H 0.5053 0.1556 0.1181 0.0546 Uiso 1.00 calc . . . H(31) H 0.0410 0.5076 0.2114 0.1410 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 Cl(1) 0.068(1) 0.095(2) 0.431(6) -0.017(1) 0.068(2) -0.079(2) Cl(2) 0.080(1) 0.128(2) 0.221(3) 0.025(1) -0.016(2) 0.025(2) Cl(3) 0.169(2) 0.114(2) 0.216(3) -0.062(2) 0.083(2) -0.065(2) Cl(4) 0.134(10) 0.062(6) 0.13(1) -0.071(6) 0.009(9) 0.008(7) Cl(5) 0.073(7) 0.067(7) 0.12(1) -0.011(6) -0.027(7) 0.017(7) Cl(6) 0.17(2) 0.17(2) 0.15(2) -0.04(2) -0.01(2) -0.07(1) S(1) 0.0416(4) 0.0270(4) 0.0305(4) -0.0074(3) 0.0030(3) -0.0012(3) S(2) 0.0439(5) 0.0328(4) 0.0284(4) -0.0155(4) 0.0051(3) -0.0039(3) S(3) 0.0386(4) 0.0321(4) 0.0256(4) -0.0131(4) 0.0025(3) -0.0002(3) N(1) 0.030(1) 0.028(1) 0.030(1) -0.005(1) 0.004(1) -0.001(1) N(2) 0.029(1) 0.026(1) 0.026(1) 0.000(1) 0.000(1) 0.000(1) C(1) 0.022(1) 0.030(2) 0.030(2) -0.001(1) 0.003(1) 0.001(1) C(2) 0.027(2) 0.029(2) 0.034(2) -0.003(1) 0.005(1) -0.001(1) C(3) 0.026(1) 0.026(1) 0.032(2) -0.003(1) 0.003(1) -0.002(1) C(4) 0.026(1) 0.028(2) 0.032(2) -0.003(1) 0.004(1) -0.004(1) C(5) 0.029(2) 0.027(2) 0.030(2) -0.002(1) 0.004(1) 0.001(1) C(6) 0.025(1) 0.027(2) 0.030(2) 0.000(1) 0.005(1) 0.000(1) C(7) 0.043(2) 0.036(2) 0.028(2) -0.008(2) 0.005(1) 0.002(1) C(8) 0.034(2) 0.043(2) 0.027(2) -0.008(2) 0.003(1) 0.001(1) C(9) 0.029(2) 0.033(2) 0.026(1) -0.002(1) 0.003(1) 0.000(1) C(10) 0.033(2) 0.032(2) 0.029(2) -0.002(1) 0.001(1) -0.004(1) C(11) 0.030(2) 0.034(2) 0.030(2) -0.004(1) -0.002(1) -0.004(1) C(12) 0.035(2) 0.035(2) 0.034(2) -0.009(1) -0.002(1) -0.003(1) C(13) 0.033(2) 0.034(2) 0.035(2) -0.011(1) -0.003(1) -0.001(1) C(14) 0.028(2) 0.029(2) 0.032(2) -0.003(1) 0.003(1) -0.001(1) C(15) 0.031(2) 0.027(2) 0.034(2) -0.004(1) 0.002(1) -0.003(1) C(16) 0.032(2) 0.029(2) 0.035(2) -0.006(1) 0.002(1) -0.001(1) C(17) 0.034(2) 0.033(2) 0.032(2) -0.006(1) 0.006(1) 0.006(1) C(18) 0.033(2) 0.031(2) 0.030(2) -0.005(1) 0.003(1) 0.002(1) C(19) 0.033(2) 0.031(2) 0.030(2) -0.002(1) 0.000(1) 0.005(1) C(20) 0.030(2) 0.028(2) 0.027(1) -0.002(1) -0.001(1) 0.002(1) C(21) 0.040(2) 0.036(2) 0.025(1) -0.004(2) -0.003(1) 0.002(1) C(22) 0.034(2) 0.036(2) 0.029(2) -0.005(1) -0.005(1) 0.000(1) C(23) 0.026(1) 0.027(2) 0.029(1) 0.002(1) -0.002(1) 0.001(1) C(24) 0.025(1) 0.028(2) 0.032(2) -0.001(1) 0.001(1) -0.003(1) C(25) 0.051(2) 0.032(2) 0.031(2) -0.012(2) 0.010(2) -0.004(1) C(26) 0.069(3) 0.032(2) 0.055(2) -0.005(2) 0.005(2) 0.008(2) C(27) 0.148(6) 0.035(2) 0.057(3) 0.004(3) 0.016(3) 0.014(2) C(28) 0.180(6) 0.049(2) 0.050(3) -0.065(3) 0.022(3) -0.008(2) C(29) 0.126(4) 0.088(3) 0.036(2) -0.078(3) 0.004(3) 0.000(2) C(30) 0.063(3) 0.073(3) 0.036(2) -0.037(2) 0.004(2) 0.000(2) C(31) 0.045(2) 0.042(2) 0.028(2) -0.016(2) 0.004(1) 0.001(1) C(32) 0.064(3) 0.054(2) 0.046(2) -0.019(2) 0.016(2) -0.014(2) C(33) 0.112(4) 0.069(3) 0.041(2) -0.038(3) 0.023(3) -0.019(2) C(34) 0.109(4) 0.110(4) 0.033(2) -0.072(3) -0.004(2) -0.004(3) C(35) 0.067(3) 0.115(5) 0.042(2) -0.035(3) -0.014(2) 0.006(3) C(36) 0.046(2) 0.088(3) 0.035(2) -0.019(2) -0.006(2) 0.007(2) C(37) 0.036(2) 0.047(2) 0.027(2) -0.012(2) -0.001(1) 0.004(1) C(38) 0.051(2) 0.044(2) 0.043(2) -0.012(2) -0.001(2) 0.009(2) C(39) 0.075(3) 0.060(3) 0.044(2) -0.026(2) -0.008(2) 0.024(2) C(40) 0.082(3) 0.088(3) 0.029(2) -0.041(3) 0.006(2) 0.006(2) C(41) 0.070(3) 0.088(4) 0.033(2) -0.014(3) 0.019(2) -0.009(2) C(42) 0.062(3) 0.055(2) 0.031(2) -0.007(2) 0.007(2) -0.002(2) C(43) 0.041(2) 0.026(2) 0.029(2) -0.005(1) 0.003(1) 0.000(1) C(44) 0.041(2) 0.042(2) 0.034(2) -0.013(2) 0.005(2) -0.002(2) C(45) 0.058(2) 0.053(2) 0.043(2) -0.029(2) 0.003(2) -0.002(2) C(46) 0.079(3) 0.041(2) 0.050(2) -0.031(2) 0.003(2) -0.009(2) C(47) 0.079(3) 0.035(2) 0.062(3) -0.002(2) 0.017(2) -0.016(2) C(48) 0.049(2) 0.034(2) 0.055(2) -0.005(2) 0.014(2) -0.007(2) C(49) 0.112(6) 0.076(5) 0.161(8) -0.012(5) -0.001(6) -0.006(5) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _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 Cl(1) Cl(5) 1.58(2) . . yes Cl(1) Cl(6) 1.67(3) . . yes Cl(1) C(49) 1.74(1) . . yes Cl(2) Cl(6) 1.57(3) . . yes Cl(2) C(49) 1.609(9) . . yes Cl(3) Cl(5) 1.96(1) . . yes Cl(3) C(49) 1.729(9) . . yes Cl(4) Cl(6) 1.42(3) . . yes Cl(5) C(49) 1.40(2) . . yes Cl(5) H(31) 1.353 . . no Cl(6) C(49) 1.54(3) . . yes S(1) C(1) 1.750(3) . . yes S(1) C(4) 1.746(3) . . yes S(2) C(11) 1.745(4) . . yes S(2) C(14) 1.725(4) . . yes S(3) C(15) 1.732(4) . . yes S(3) C(18) 1.738(4) . . yes N(1) C(6) 1.351(4) . . yes N(1) C(9) 1.368(4) . . yes N(2) C(20) 1.368(4) . . yes N(2) C(23) 1.353(4) . . yes C(1) C(2) 1.419(5) . . yes C(1) C(24) 1.411(5) . . yes C(2) C(3) 1.364(5) . . yes C(2) H(1) 0.952 . . no C(3) C(4) 1.432(5) . . yes C(3) H(2) 0.952 . . no C(4) C(5) 1.398(5) . . yes C(5) C(6) 1.424(5) . . yes C(5) C(25) 1.487(5) . . yes C(6) C(7) 1.453(5) . . yes C(7) C(8) 1.353(5) . . yes C(7) H(3) 0.949 . . no C(8) C(9) 1.444(5) . . yes C(8) H(4) 0.950 . . no C(9) C(10) 1.401(5) . . yes C(10) C(11) 1.411(5) . . yes C(10) C(31) 1.494(5) . . yes C(11) C(12) 1.404(5) . . yes C(12) C(13) 1.381(5) . . yes C(12) H(5) 0.950 . . no C(13) C(14) 1.400(5) . . yes C(13) H(6) 0.951 . . no C(14) C(15) 1.417(5) . . yes C(15) C(16) 1.396(5) . . yes C(16) C(17) 1.389(5) . . yes C(16) H(7) 0.945 . . no C(17) C(18) 1.407(5) . . yes C(17) H(8) 0.953 . . no C(18) C(19) 1.408(5) . . yes C(19) C(20) 1.403(5) . . yes C(19) C(37) 1.493(5) . . yes C(20) C(21) 1.445(5) . . yes C(21) C(22) 1.362(5) . . yes C(21) H(9) 0.948 . . no C(22) C(23) 1.454(5) . . yes C(22) H(10) 0.948 . . no C(23) C(24) 1.424(5) . . yes C(24) C(43) 1.486(5) . . yes C(25) C(26) 1.379(6) . . yes C(25) C(30) 1.393(6) . . yes C(26) C(27) 1.397(7) . . yes C(26) H(11) 0.943 . . no C(27) C(28) 1.39(1) . . yes C(27) H(12) 0.922 . . no C(28) C(29) 1.368(10) . . yes C(28) H(13) 0.949 . . no C(29) C(30) 1.375(7) . . yes C(29) H(14) 0.953 . . no C(30) H(15) 0.959 . . no C(31) C(32) 1.382(6) . . yes C(31) C(36) 1.394(6) . . yes C(32) C(33) 1.400(6) . . yes C(32) H(16) 0.962 . . no C(33) C(34) 1.368(9) . . yes C(33) H(17) 0.949 . . no C(34) C(35) 1.379(9) . . yes C(34) H(18) 0.951 . . no C(35) C(36) 1.398(7) . . yes C(35) H(19) 0.934 . . no C(36) H(20) 0.956 . . no C(37) C(38) 1.407(6) . . yes C(37) C(42) 1.382(6) . . yes C(38) C(39) 1.398(6) . . yes C(38) H(21) 0.953 . . no C(39) C(40) 1.366(8) . . yes C(39) H(22) 0.967 . . no C(40) C(41) 1.386(8) . . yes C(40) H(23) 0.956 . . no C(41) C(42) 1.395(6) . . yes C(41) H(24) 0.946 . . no C(42) H(25) 0.951 . . no C(43) C(44) 1.405(6) . . yes C(43) C(48) 1.393(6) . . yes C(44) C(45) 1.389(6) . . yes C(44) H(26) 0.950 . . no C(45) C(46) 1.384(7) . . yes C(45) H(27) 0.958 . . no C(46) C(47) 1.378(7) . . yes C(46) H(28) 0.951 . . no C(47) C(48) 1.400(6) . . yes C(47) H(29) 0.960 . . no C(48) H(30) 0.955 . . no C(49) H(31) 0.976 . . no #------------------------------------------------------------------------------ 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 Cl(5) Cl(1) Cl(6) 102.6(10) . 1_555 1_555 yes Cl(5) Cl(1) C(49) 49.7(6) . 1_555 1_555 yes Cl(6) Cl(1) C(49) 53.6(9) . 1_555 1_555 yes Cl(6) Cl(2) C(49) 58.0(9) . 1_555 1_555 yes Cl(5) Cl(3) C(49) 44.1(5) . 1_555 1_555 yes Cl(1) Cl(5) Cl(3) 107.0(7) . 1_555 1_555 yes Cl(1) Cl(5) C(49) 71.2(8) . 1_555 1_555 yes Cl(1) Cl(5) H(31) 95.2 . 1_555 1_555 no Cl(3) Cl(5) C(49) 59.1(6) . 1_555 1_555 yes Cl(3) Cl(5) H(31) 81.0 . 1_555 1_555 no C(49) Cl(5) H(31) 41.4 . 1_555 1_555 no Cl(1) Cl(6) Cl(2) 124(1) . 1_555 1_555 yes Cl(1) Cl(6) Cl(4) 109(1) . 1_555 1_555 yes Cl(1) Cl(6) C(49) 65(1) . 1_555 1_555 yes Cl(2) Cl(6) Cl(4) 114(1) . 1_555 1_555 yes Cl(2) Cl(6) C(49) 62(1) . 1_555 1_555 yes Cl(4) Cl(6) C(49) 124(1) . 1_555 1_555 yes C(1) S(1) C(4) 93.1(2) . 1_555 1_555 yes C(11) S(2) C(14) 92.2(2) . 1_555 1_555 yes C(15) S(3) C(18) 92.2(2) . 1_555 1_555 yes C(6) N(1) C(9) 106.3(3) . 1_555 1_555 yes C(20) N(2) C(23) 106.1(3) . 1_555 1_555 yes S(1) C(1) C(2) 109.1(2) . 1_555 1_555 yes S(1) C(1) C(24) 122.8(3) . 1_555 1_555 yes C(2) C(1) C(24) 128.0(3) . 1_555 1_555 yes C(1) C(2) C(3) 114.6(3) . 1_555 1_555 yes C(1) C(2) H(1) 122.5 . 1_555 1_555 no C(3) C(2) H(1) 123.0 . 1_555 1_555 no C(2) C(3) C(4) 114.1(3) . 1_555 1_555 yes C(2) C(3) H(2) 122.9 . 1_555 1_555 no C(4) C(3) H(2) 123.0 . 1_555 1_555 no S(1) C(4) C(3) 108.9(2) . 1_555 1_555 yes S(1) C(4) C(5) 123.6(3) . 1_555 1_555 yes C(3) C(4) C(5) 127.3(3) . 1_555 1_555 yes C(4) C(5) C(6) 121.8(3) . 1_555 1_555 yes C(4) C(5) C(25) 119.6(3) . 1_555 1_555 yes C(6) C(5) C(25) 118.3(3) . 1_555 1_555 yes N(1) C(6) C(5) 122.7(3) . 1_555 1_555 yes N(1) C(6) C(7) 110.5(3) . 1_555 1_555 yes C(5) C(6) C(7) 126.9(3) . 1_555 1_555 yes C(6) C(7) C(8) 106.4(3) . 1_555 1_555 yes C(6) C(7) H(3) 127.3 . 1_555 1_555 no C(8) C(7) H(3) 126.4 . 1_555 1_555 no C(7) C(8) C(9) 106.7(3) . 1_555 1_555 yes C(7) C(8) H(4) 126.3 . 1_555 1_555 no C(9) C(8) H(4) 127.0 . 1_555 1_555 no N(1) C(9) C(8) 110.2(3) . 1_555 1_555 yes N(1) C(9) C(10) 120.6(3) . 1_555 1_555 yes C(8) C(9) C(10) 129.1(3) . 1_555 1_555 yes C(9) C(10) C(11) 122.8(3) . 1_555 1_555 yes C(9) C(10) C(31) 119.7(3) . 1_555 1_555 yes C(11) C(10) C(31) 117.5(3) . 1_555 1_555 yes S(2) C(11) C(10) 122.6(3) . 1_555 1_555 yes S(2) C(11) C(12) 109.4(3) . 1_555 1_555 yes C(10) C(11) C(12) 128.0(3) . 1_555 1_555 yes C(11) C(12) C(13) 114.6(3) . 1_555 1_555 yes C(11) C(12) H(5) 123.2 . 1_555 1_555 no C(13) C(12) H(5) 122.2 . 1_555 1_555 no C(12) C(13) C(14) 112.5(3) . 1_555 1_555 yes C(12) C(13) H(6) 123.6 . 1_555 1_555 no C(14) C(13) H(6) 123.9 . 1_555 1_555 no S(2) C(14) C(13) 111.3(3) . 1_555 1_555 yes S(2) C(14) C(15) 119.4(3) . 1_555 1_555 yes C(13) C(14) C(15) 129.2(3) . 1_555 1_555 yes S(3) C(15) C(14) 118.1(3) . 1_555 1_555 yes S(3) C(15) C(16) 111.4(3) . 1_555 1_555 yes C(14) C(15) C(16) 130.5(3) . 1_555 1_555 yes C(15) C(16) C(17) 112.3(3) . 1_555 1_555 yes C(15) C(16) H(7) 124.3 . 1_555 1_555 no C(17) C(16) H(7) 123.4 . 1_555 1_555 no C(16) C(17) C(18) 114.5(3) . 1_555 1_555 yes C(16) C(17) H(8) 123.1 . 1_555 1_555 no C(18) C(17) H(8) 122.4 . 1_555 1_555 no S(3) C(18) C(17) 109.6(3) . 1_555 1_555 yes S(3) C(18) C(19) 122.8(3) . 1_555 1_555 yes C(17) C(18) C(19) 127.6(3) . 1_555 1_555 yes C(18) C(19) C(20) 122.6(3) . 1_555 1_555 yes C(18) C(19) C(37) 118.5(3) . 1_555 1_555 yes C(20) C(19) C(37) 118.8(3) . 1_555 1_555 yes N(2) C(20) C(19) 121.0(3) . 1_555 1_555 yes N(2) C(20) C(21) 110.5(3) . 1_555 1_555 yes C(19) C(20) C(21) 128.4(3) . 1_555 1_555 yes C(20) C(21) C(22) 106.5(3) . 1_555 1_555 yes C(20) C(21) H(9) 126.5 . 1_555 1_555 no C(22) C(21) H(9) 127.0 . 1_555 1_555 no C(21) C(22) C(23) 106.1(3) . 1_555 1_555 yes C(21) C(22) H(10) 126.9 . 1_555 1_555 no C(23) C(22) H(10) 127.0 . 1_555 1_555 no N(2) C(23) C(22) 110.8(3) . 1_555 1_555 yes N(2) C(23) C(24) 122.4(3) . 1_555 1_555 yes C(22) C(23) C(24) 126.8(3) . 1_555 1_555 yes C(1) C(24) C(23) 121.3(3) . 1_555 1_555 yes C(1) C(24) C(43) 120.0(3) . 1_555 1_555 yes C(23) C(24) C(43) 118.6(3) . 1_555 1_555 yes C(5) C(25) C(26) 120.7(4) . 1_555 1_555 yes C(5) C(25) C(30) 120.0(4) . 1_555 1_555 yes C(26) C(25) C(30) 119.3(4) . 1_555 1_555 yes C(25) C(26) C(27) 120.1(5) . 1_555 1_555 yes C(25) C(26) H(11) 120.4 . 1_555 1_555 no C(27) C(26) H(11) 119.6 . 1_555 1_555 no C(26) C(27) C(28) 119.6(6) . 1_555 1_555 yes C(26) C(27) H(12) 121.7 . 1_555 1_555 no C(28) C(27) H(12) 118.7 . 1_555 1_555 no C(27) C(28) C(29) 120.0(5) . 1_555 1_555 yes C(27) C(28) H(13) 119.8 . 1_555 1_555 no C(29) C(28) H(13) 120.2 . 1_555 1_555 no C(28) C(29) C(30) 120.6(5) . 1_555 1_555 yes C(28) C(29) H(14) 119.9 . 1_555 1_555 no C(30) C(29) H(14) 119.6 . 1_555 1_555 no C(25) C(30) C(29) 120.4(5) . 1_555 1_555 yes C(25) C(30) H(15) 119.8 . 1_555 1_555 no C(29) C(30) H(15) 119.8 . 1_555 1_555 no C(10) C(31) C(32) 121.4(4) . 1_555 1_555 yes C(10) C(31) C(36) 120.5(4) . 1_555 1_555 yes C(32) C(31) C(36) 118.1(4) . 1_555 1_555 yes C(31) C(32) C(33) 121.4(5) . 1_555 1_555 yes C(31) C(32) H(16) 119.8 . 1_555 1_555 no C(33) C(32) H(16) 118.8 . 1_555 1_555 no C(32) C(33) C(34) 119.6(5) . 1_555 1_555 yes C(32) C(33) H(17) 120.4 . 1_555 1_555 no C(34) C(33) H(17) 120.0 . 1_555 1_555 no C(33) C(34) C(35) 120.4(5) . 1_555 1_555 yes C(33) C(34) H(18) 118.9 . 1_555 1_555 no C(35) C(34) H(18) 120.6 . 1_555 1_555 no C(34) C(35) C(36) 119.8(5) . 1_555 1_555 yes C(34) C(35) H(19) 119.3 . 1_555 1_555 no C(36) C(35) H(19) 120.9 . 1_555 1_555 no C(31) C(36) C(35) 120.7(5) . 1_555 1_555 yes C(31) C(36) H(20) 121.0 . 1_555 1_555 no C(35) C(36) H(20) 118.3 . 1_555 1_555 no C(19) C(37) C(38) 120.8(4) . 1_555 1_555 yes C(19) C(37) C(42) 120.5(4) . 1_555 1_555 yes C(38) C(37) C(42) 118.7(4) . 1_555 1_555 yes C(37) C(38) C(39) 119.6(4) . 1_555 1_555 yes C(37) C(38) H(21) 119.7 . 1_555 1_555 no C(39) C(38) H(21) 120.6 . 1_555 1_555 no C(38) C(39) C(40) 121.0(5) . 1_555 1_555 yes C(38) C(39) H(22) 118.2 . 1_555 1_555 no C(40) C(39) H(22) 120.7 . 1_555 1_555 no C(39) C(40) C(41) 119.8(4) . 1_555 1_555 yes C(39) C(40) H(23) 120.8 . 1_555 1_555 no C(41) C(40) H(23) 119.4 . 1_555 1_555 no C(40) C(41) C(42) 120.0(5) . 1_555 1_555 yes C(40) C(41) H(24) 119.6 . 1_555 1_555 no C(42) C(41) H(24) 120.4 . 1_555 1_555 no C(37) C(42) C(41) 120.9(5) . 1_555 1_555 yes C(37) C(42) H(25) 119.8 . 1_555 1_555 no C(41) C(42) H(25) 119.3 . 1_555 1_555 no C(24) C(43) C(44) 120.2(3) . 1_555 1_555 yes C(24) C(43) C(48) 120.6(3) . 1_555 1_555 yes C(44) C(43) C(48) 119.2(3) . 1_555 1_555 yes C(43) C(44) C(45) 119.9(4) . 1_555 1_555 yes C(43) C(44) H(26) 119.8 . 1_555 1_555 no C(45) C(44) H(26) 120.4 . 1_555 1_555 no C(44) C(45) C(46) 120.8(4) . 1_555 1_555 yes C(44) C(45) H(27) 119.7 . 1_555 1_555 no C(46) C(45) H(27) 119.5 . 1_555 1_555 no C(45) C(46) C(47) 119.5(4) . 1_555 1_555 yes C(45) C(46) H(28) 120.3 . 1_555 1_555 no C(47) C(46) H(28) 120.2 . 1_555 1_555 no C(46) C(47) C(48) 120.7(4) . 1_555 1_555 yes C(46) C(47) H(29) 120.5 . 1_555 1_555 no C(48) C(47) H(29) 118.8 . 1_555 1_555 no C(43) C(48) C(47) 119.8(4) . 1_555 1_555 yes C(43) C(48) H(30) 119.3 . 1_555 1_555 no C(47) C(48) H(30) 120.8 . 1_555 1_555 no Cl(1) C(49) Cl(2) 117.7(6) . 1_555 1_555 yes Cl(1) C(49) Cl(3) 110.7(5) . 1_555 1_555 yes Cl(1) C(49) Cl(5) 59.1(8) . 1_555 1_555 yes Cl(1) C(49) Cl(6) 60(1) . 1_555 1_555 yes Cl(1) C(49) H(31) 102.2 . 1_555 1_555 no Cl(2) C(49) Cl(3) 111.3(5) . 1_555 1_555 yes Cl(2) C(49) Cl(5) 171.7(9) . 1_555 1_555 yes Cl(2) C(49) Cl(6) 59(1) . 1_555 1_555 yes Cl(2) C(49) H(31) 108.2 . 1_555 1_555 no Cl(3) C(49) Cl(5) 76.7(8) . 1_555 1_555 yes Cl(3) C(49) Cl(6) 116(1) . 1_555 1_555 yes Cl(3) C(49) H(31) 105.6 . 1_555 1_555 no Cl(5) C(49) Cl(6) 119(1) . 1_555 1_555 yes Cl(5) C(49) H(31) 66.5 . 1_555 1_555 no Cl(6) C(49) H(31) 137.4 . 1_555 1_555 no #------------------------------------------------------------------------------ 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 Cl(1) Cl(5) Cl(3) C(49) -54.9(7) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(5) C(49) Cl(2) -69(7) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(5) C(49) Cl(3) 124.3(5) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(5) C(49) Cl(6) 10(1) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(6) Cl(2) C(49) -22(1) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(6) C(49) Cl(2) 160(1) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(6) C(49) Cl(3) -99.8(9) 1_555 1_555 1_555 1_555 yes Cl(1) Cl(6) C(49) Cl(5) -10(1) 1_555 1_555 1_555 1_555 yes Cl(1) C(49) Cl(2) Cl(6) 19(1) 1_555 1_555 1_555 1_555 yes Cl(1) C(49) Cl(3) Cl(5) 49.2(8) 1_555 1_555 1_555 1_555 yes Cl(1) C(49) Cl(5) Cl(3) -124.3(5) 1_555 1_555 1_555 1_555 yes Cl(1) C(49) Cl(6) Cl(2) -160(1) 1_555 1_555 1_555 1_555 yes Cl(1) C(49) Cl(6) Cl(4) 97(2) 1_555 1_555 1_555 1_555 yes Cl(2) Cl(6) Cl(1) Cl(5) 29(1) 1_555 1_555 1_555 1_555 yes Cl(2) Cl(6) Cl(1) C(49) 21(1) 1_555 1_555 1_555 1_555 yes Cl(2) Cl(6) C(49) Cl(3) 100.1(9) 1_555 1_555 1_555 1_555 yes Cl(2) Cl(6) C(49) Cl(5) -170.5(10) 1_555 1_555 1_555 1_555 yes Cl(2) C(49) Cl(1) Cl(5) 171.2(10) 1_555 1_555 1_555 1_555 yes Cl(2) C(49) Cl(1) Cl(6) -19(1) 1_555 1_555 1_555 1_555 yes Cl(2) C(49) Cl(3) Cl(5) -177(1) 1_555 1_555 1_555 1_555 yes Cl(2) C(49) Cl(5) Cl(3) 166(7) 1_555 1_555 1_555 1_555 yes Cl(2) C(49) Cl(6) Cl(4) -102(2) 1_555 1_555 1_555 1_555 yes Cl(3) Cl(5) Cl(1) Cl(6) 39(1) 1_555 1_555 1_555 1_555 yes Cl(3) Cl(5) Cl(1) C(49) 47.9(6) 1_555 1_555 1_555 1_555 yes Cl(3) Cl(5) C(49) Cl(6) -113(1) 1_555 1_555 1_555 1_555 yes Cl(3) C(49) Cl(1) Cl(5) -59.2(8) 1_555 1_555 1_555 1_555 yes Cl(3) C(49) Cl(1) Cl(6) 110(1) 1_555 1_555 1_555 1_555 yes Cl(3) C(49) Cl(2) Cl(6) -109(1) 1_555 1_555 1_555 1_555 yes Cl(3) C(49) Cl(6) Cl(4) -2(2) 1_555 1_555 1_555 1_555 yes Cl(4) Cl(6) Cl(1) Cl(5) -111(1) 1_555 1_555 1_555 1_555 yes Cl(4) Cl(6) Cl(1) C(49) -119(1) 1_555 1_555 1_555 1_555 yes Cl(4) Cl(6) Cl(2) C(49) 117(1) 1_555 1_555 1_555 1_555 yes Cl(4) Cl(6) C(49) Cl(5) 87(2) 1_555 1_555 1_555 1_555 yes Cl(5) Cl(1) Cl(6) C(49) 8(1) 1_555 1_555 1_555 1_555 yes Cl(5) Cl(1) C(49) Cl(6) -169(1) 1_555 1_555 1_555 1_555 yes Cl(5) Cl(3) C(49) Cl(6) 116(1) 1_555 1_555 1_555 1_555 yes Cl(5) C(49) Cl(1) Cl(6) 169(1) 1_555 1_555 1_555 1_555 yes Cl(5) C(49) Cl(2) Cl(6) 85(7) 1_555 1_555 1_555 1_555 yes Cl(6) Cl(1) Cl(5) C(49) -8(1) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(3) 3.6(4) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(24) C(23) -158.1(3) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(24) C(43) 18.9(4) 1_555 1_555 1_555 1_555 yes S(1) C(4) C(3) C(2) -3.7(4) 1_555 1_555 1_555 1_555 yes S(1) C(4) C(5) C(6) 159.3(3) 1_555 1_555 1_555 1_555 yes S(1) C(4) C(5) C(25) -15.0(5) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(10) C(9) -4.0(5) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(10) C(31) 174.8(3) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(12) C(13) 1.0(4) 1_555 1_555 1_555 1_555 yes S(2) C(14) C(13) C(12) -0.5(4) 1_555 1_555 1_555 1_555 yes S(2) C(14) C(15) S(3) 5.0(4) 1_555 1_555 1_555 1_555 yes S(2) C(14) C(15) C(16) -175.9(3) 1_555 1_555 1_555 1_555 yes S(3) C(15) C(14) C(13) -170.5(3) 1_555 1_555 1_555 1_555 yes S(3) C(15) C(16) C(17) -0.9(4) 1_555 1_555 1_555 1_555 yes S(3) C(18) C(17) C(16) 0.7(4) 1_555 1_555 1_555 1_555 yes S(3) C(18) C(19) C(20) 1.5(5) 1_555 1_555 1_555 1_555 yes S(3) C(18) C(19) C(37) -175.2(3) 1_555 1_555 1_555 1_555 yes N(1) C(6) C(5) C(4) -14.5(5) 1_555 1_555 1_555 1_555 yes N(1) C(6) C(5) C(25) 159.8(3) 1_555 1_555 1_555 1_555 yes N(1) C(6) C(7) C(8) 0.8(4) 1_555 1_555 1_555 1_555 yes N(1) C(9) C(8) C(7) 1.5(4) 1_555 1_555 1_555 1_555 yes N(1) C(9) C(10) C(11) -1.1(5) 1_555 1_555 1_555 1_555 yes N(1) C(9) C(10) C(31) -179.9(3) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(19) C(18) 1.4(5) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(19) C(37) 178.1(3) 1_555 1_555 1_555 1_555 yes N(2) C(20) C(21) C(22) -1.5(4) 1_555 1_555 1_555 1_555 yes N(2) C(23) C(22) C(21) 0.9(4) 1_555 1_555 1_555 1_555 yes N(2) C(23) C(24) C(1) 12.0(5) 1_555 1_555 1_555 1_555 yes N(2) C(23) C(24) C(43) -165.0(3) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(4) C(3) 4.9(3) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(4) C(5) -170.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(23) C(22) -171.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(43) C(44) 57.6(5) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(43) C(48) -124.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) S(1) C(4) -4.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(24) C(23) 18.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(24) C(43) -164.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 171.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(24) -173.0(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -15.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(25) 170.3(3) 1_555 1_555 1_555 1_555 yes C(4) S(1) C(1) C(24) 172.0(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 166.5(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(25) C(26) 124.7(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(25) C(30) -56.1(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(1) C(9) -179.0(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 179.9(3) 1_555 1_555 1_555 1_555 yes C(5) C(25) C(26) C(27) -178.8(4) 1_555 1_555 1_555 1_555 yes C(5) C(25) C(30) C(29) -179.7(4) 1_555 1_555 1_555 1_555 yes C(6) N(1) C(9) C(8) -1.0(4) 1_555 1_555 1_555 1_555 yes C(6) N(1) C(9) C(10) 175.2(3) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(25) C(26) -49.8(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(25) C(30) 129.4(4) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -1.3(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) N(1) C(9) 0.1(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(25) -19.2(5) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -174.2(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 174.2(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(31) -4.6(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 174.0(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(31) C(32) -64.0(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(31) C(36) 116.8(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) S(2) C(14) 177.3(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -177.3(4) 1_555 1_555 1_555 1_555 yes C(10) C(31) C(32) C(33) -178.9(4) 1_555 1_555 1_555 1_555 yes C(10) C(31) C(36) C(35) 178.7(5) 1_555 1_555 1_555 1_555 yes C(11) S(2) C(14) C(13) 0.9(3) 1_555 1_555 1_555 1_555 yes C(11) S(2) C(14) C(15) -175.4(3) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(31) C(32) 117.2(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(31) C(36) -62.0(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -0.3(5) 1_555 1_555 1_555 1_555 yes C(12) C(11) S(2) C(14) -1.0(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(10) C(31) -7.2(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 175.3(4) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 8.6(7) 1_555 1_555 1_555 1_555 yes C(14) C(15) S(3) C(18) -179.7(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 180.0(4) 1_555 1_555 1_555 1_555 yes C(15) S(3) C(18) C(17) -1.0(3) 1_555 1_555 1_555 1_555 yes C(15) S(3) C(18) C(19) 177.9(3) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0.2(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) S(3) C(18) 1.1(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -178.1(4) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -179.8(4) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(37) 3.4(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -175.8(4) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(37) C(38) -66.2(5) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(37) C(42) 112.3(4) 1_555 1_555 1_555 1_555 yes C(19) C(20) N(2) C(23) -175.6(3) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 175.9(4) 1_555 1_555 1_555 1_555 yes C(19) C(37) C(38) C(39) 179.3(4) 1_555 1_555 1_555 1_555 yes C(19) C(37) C(42) C(41) -178.8(4) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(23) C(22) -1.8(4) 1_555 1_555 1_555 1_555 yes C(20) N(2) C(23) C(24) 175.6(3) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(37) C(38) 116.9(4) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(37) C(42) -64.6(5) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0.3(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) N(2) C(23) 2.0(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(37) 1.0(6) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -176.3(3) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(43) 11.9(5) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(43) C(44) -125.3(4) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(43) C(48) 52.4(5) 1_555 1_555 1_555 1_555 yes C(24) C(43) C(44) C(45) 176.3(4) 1_555 1_555 1_555 1_555 yes C(24) C(43) C(48) C(47) -176.7(4) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -2.4(8) 1_555 1_555 1_555 1_555 yes C(25) C(30) C(29) C(28) -0.8(8) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(30) C(29) -0.5(7) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 1.2(9) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(30) 2.0(7) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 0.4(9) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 0.7(8) 1_555 1_555 1_555 1_555 yes C(31) C(36) C(35) C(34) -0.4(9) 1_555 1_555 1_555 1_555 yes C(32) C(31) C(36) C(35) -0.6(7) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) -1.7(9) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(31) C(36) 0.4(7) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 1.5(9) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -1.0(7) 1_555 1_555 1_555 1_555 yes C(37) C(42) C(41) C(40) -0.1(7) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(42) C(41) -0.3(6) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 0.6(8) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(37) C(42) 0.9(6) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) 0.0(8) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) 1.2(6) 1_555 1_555 1_555 1_555 yes C(43) C(48) C(47) C(46) -0.5(7) 1_555 1_555 1_555 1_555 yes C(44) C(43) C(48) C(47) 1.0(6) 1_555 1_555 1_555 1_555 yes C(44) C(45) C(46) C(47) -0.7(7) 1_555 1_555 1_555 1_555 yes C(45) C(44) C(43) C(48) -1.3(6) 1_555 1_555 1_555 1_555 yes C(45) C(46) C(47) C(48) 0.4(8) 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 Cl(3) S(2) 3.321(4) . 2_545 ? Cl(3) C(14) 3.565(6) . 2_545 ? Cl(4) S(3) 3.29(1) . 2_545 ? Cl(4) C(47) 3.52(2) . 2_555 ? Cl(4) C(18) 3.57(1) . 2_545 ? Cl(5) C(26) 3.54(2) . 2_555 ? Cl(5) C(27) 3.56(2) . 2_555 ? Cl(5) C(13) 3.59(1) . 2_545 ? Cl(6) C(47) 3.42(2) . 2_555 ? Cl(6) C(48) 3.55(2) . 2_555 ? N(1) C(17) 3.444(5) . 2_645 ? N(2) C(13) 3.184(5) . 2_645 ? N(2) C(12) 3.428(5) . 2_645 ? C(4) C(16) 3.538(6) . 2_645 ? C(6) C(17) 3.537(5) . 2_645 ? C(6) C(45) 3.537(6) . 2_555 ? C(8) C(39) 3.423(7) . 2_645 ? C(12) C(23) 3.460(6) . 2_655 ? C(13) C(23) 3.390(5) . 2_655 ? C(13) C(24) 3.552(6) . 2_655 ? #------------------------------------------------------------------------------