# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1441 data_General #------------------------------------------------------------------------------ _audit_creation_date ' 1999-08-28 ' _audit_creation_method ' by teXsan for Windows v1.0 ' _audit_update_record ; ? ; #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_requested_journal ' Chem Commun ' _publ_requested_category ' ? ' _publ_contact_author_name ' Dr. Noboru Ono ' _publ_contact_author_address ; Department of Chemistry, Faculty of Science, Ehime University, Matsuyama 790-8577 Japan ; _publ_contact_letter ; ? ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 81(89927)9610 ' _publ_contact_author_fax ' 81(89927)9610 ' _publ_contact_author_email ' ononbr@dpc.ehime-u.ac.jp ' #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' Satoshi Itoh ' ; ? ; ; Department of Chemistry, Faculty of Science, Ehime University, Matsuyama 790-8577 Japan ; ' Hidemitsu Uno ' ; ? ; ; Advanced Instrumentation Center for Chemical Analysis, Ehime University Matsuyama 790-8577 Japan ; ' Takashi Murashima ' ; ? ; ; Department of Chemistry, Faculty of Science, Ehime University, Matsuyama 790-8577 Japan ; ' Noboru Ono ' ; ? ; ; Department of Chemistry, Faculty of Science, Ehime University, Matsuyama 790-8577 Japan ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_comment ; ? ; _publ_section_references ; Molecular Structure Corporation. (1997-1998). teXsan for Windows version 1.03. Single Crystal Structure Analysis Software. Version 1.04. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _publ_section_acknowledgements ; ? ; _publ_section_table_legends ; ? ; _publ_section_figure_captions ; ? ; #------------------------------------------------------------------------------ data__2,2,2_porphyrin_zn_______ #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution DIRDIF94 _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 9.599(2) _cell_length_b 26.053(7) _cell_length_c 11.809(2) _cell_angle_alpha 90 _cell_angle_beta 104.21(1) _cell_angle_gamma 90 _cell_volume 2863(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 11.14 _cell_measurement_theta_max 12.59 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, 1/2+y, 1/2-z' ' -x, -y, -z' ' +x, 1/2-y, 1/2+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ? ; _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.318 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1136.02 _chemical_formula_analytical 'C69 H63 Cl3 N4 O1 Zn1 ' _chemical_formula_sum 'C69 H63 Cl3 N4 O1 Zn1 ' _chemical_formula_moiety 'C68 H60 N4 Zn, H2 O, C H Cl3 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1188.00 _exptl_absorpt_coefficient_mu 0.617 _exptl_absorpt_correction_type none _exptl_special_details ; The scan width was (0.80+0.30tan\q)\% with an \w scan speed of 16.0\% per minute . Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R ' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.49 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 5 1 1 3 2 2 2 0 _diffrn_reflns_number 7114 _reflns_number_total 6734 _reflns_number_gt 3158 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.05262 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.09886 _diffrn_orient_matrix_UB_12 -0.00365 _diffrn_orient_matrix_UB_13 0.05195 _diffrn_orient_matrix_UB_21 0.04130 _diffrn_orient_matrix_UB_22 0.00095 _diffrn_orient_matrix_UB_23 -0.06991 _diffrn_orient_matrix_UB_31 0.00843 _diffrn_orient_matrix_UB_32 0.03820 _diffrn_orient_matrix_UB_33 0.00668 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 138 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 126 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Zn 0 2 0.222 1.431 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 2 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 6 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Zn(1) 0.0000 0.0000 0.0000 0.0503(2) 0.500 S Uani d yes Cl(1) 0.1157(6) 0.0204(3) 0.3739(7) 0.272(4) 0.500 S Uani d yes Cl(2) 0.0647(5) -0.0897(3) 0.3206(5) 0.204(3) 0.500 S Uani d no Cl(3) -0.009(1) -0.0179(3) 0.261(1) 0.324(6) 0.500 S Uani d no O(1) -0.025(1) 0.1347(3) -0.3559(9) 0.088(3) 0.500 S Uani d no N(1) -0.1937(3) 0.0368(1) -0.0664(3) 0.0287(9) 1.000 . Uani d yes N(2) 0.0938(3) 0.0697(1) 0.0575(3) 0.0292(9) 1.000 . Uani d yes C(1) -0.3191(4) 0.0142(1) -0.1293(4) 0.027(1) 1.000 . Uani d yes C(2) -0.4251(4) 0.0542(1) -0.1708(4) 0.028(1) 1.000 . Uani d yes C(3) -0.3604(4) 0.0999(2) -0.1383(4) 0.031(1) 1.000 . Uani d yes C(4) -0.2168(4) 0.0894(1) -0.0689(4) 0.029(1) 1.000 . Uani d yes C(5) -0.1165(4) 0.1259(1) -0.0120(4) 0.030(1) 1.000 . Uani d yes C(6) 0.0253(4) 0.1162(1) 0.0508(4) 0.028(1) 1.000 . Uani d yes C(7) 0.1241(4) 0.1539(2) 0.1183(4) 0.029(1) 1.000 . Uani d yes C(8) 0.2510(4) 0.1304(2) 0.1604(4) 0.034(1) 1.000 . Uani d yes C(9) 0.2332(4) 0.0768(2) 0.1242(4) 0.029(1) 1.000 . Uani d yes C(10) 0.3379(4) 0.0385(2) 0.1538(4) 0.029(1) 1.000 . Uani d yes C(11) -0.5802(4) 0.0583(2) -0.2413(4) 0.039(1) 1.000 . Uani d yes C(12) -0.5808(5) 0.0895(2) -0.3515(4) 0.050(2) 1.000 . Uani d yes C(13) -0.4991(5) 0.1404(2) -0.3184(4) 0.051(1) 1.000 . Uani d yes C(14) -0.4527(4) 0.1461(2) -0.1833(4) 0.041(1) 1.000 . Uani d yes C(15) -0.6609(5) 0.0900(2) -0.1677(4) 0.051(2) 1.000 . Uani d yes C(16) -0.5882(5) 0.1429(2) -0.1361(4) 0.052(2) 1.000 . Uani d yes C(17) 0.1188(5) 0.2087(2) 0.1570(4) 0.046(1) 1.000 . Uani d yes C(18) 0.2372(6) 0.2379(2) 0.1164(5) 0.057(2) 1.000 . Uani d yes C(19) 0.3827(5) 0.2123(2) 0.1639(5) 0.054(2) 1.000 . Uani d yes C(20) 0.3648(4) 0.1642(2) 0.2362(4) 0.043(1) 1.000 . Uani d yes C(21) 0.1593(5) 0.2084(2) 0.2908(5) 0.063(2) 1.000 . Uani d yes C(22) 0.3054(5) 0.1822(2) 0.3385(4) 0.057(2) 1.000 . Uani d yes C(23) -0.1670(4) 0.1806(1) -0.0182(4) 0.034(1) 1.000 . Uani d yes C(24) -0.2519(5) 0.1987(2) 0.0524(4) 0.040(1) 1.000 . Uani d yes C(25) -0.3005(5) 0.2490(2) 0.0441(5) 0.050(2) 1.000 . Uani d yes C(26) -0.2665(5) 0.2816(2) -0.0369(5) 0.058(2) 1.000 . Uani d yes C(27) -0.1840(5) 0.2644(2) -0.1097(5) 0.057(2) 1.000 . Uani d yes C(28) -0.1342(5) 0.2141(2) -0.0997(4) 0.044(1) 1.000 . Uani d yes C(29) 0.4836(4) 0.0541(2) 0.2241(4) 0.033(1) 1.000 . Uani d yes C(30) 0.5925(5) 0.0673(2) 0.1699(4) 0.040(1) 1.000 . Uani d yes C(31) 0.7276(5) 0.0801(2) 0.2370(5) 0.052(1) 1.000 . Uani d yes C(32) 0.7549(5) 0.0798(2) 0.3562(5) 0.056(1) 1.000 . Uani d yes C(33) 0.6484(5) 0.0676(2) 0.4107(4) 0.054(2) 1.000 . Uani d yes C(34) 0.5142(5) 0.0542(2) 0.3454(4) 0.048(1) 1.000 . Uani d yes C(35) 0.009(1) -0.0285(5) 0.346(1) 0.055(3) 0.500 SD Uiso d yes H(1) -0.6226 0.0255 -0.2599 0.046 1.000 . Uiso c yes H(2) -0.5355 0.0702 -0.4006 0.060 1.000 . Uiso c yes H(3) -0.6772 0.0967 -0.3919 0.060 1.000 . Uiso c yes H(4) -0.4161 0.1406 -0.3488 0.061 1.000 . Uiso c yes H(5) -0.5598 0.1682 -0.3506 0.061 1.000 . Uiso c yes H(6) -0.4019 0.1772 -0.1609 0.049 1.000 . Uiso c yes H(7) -0.7573 0.0951 -0.2112 0.061 1.000 . Uiso c yes H(8) -0.6606 0.0719 -0.0979 0.061 1.000 . Uiso c yes H(9) -0.5623 0.1469 -0.0536 0.063 1.000 . Uiso c yes H(10) -0.6532 0.1694 -0.1700 0.063 1.000 . Uiso c yes H(11) 0.0269 0.2236 0.1265 0.055 1.000 . Uiso c yes H(12) 0.2154 0.2379 0.0335 0.069 1.000 . Uiso c yes H(13) 0.2412 0.2722 0.1441 0.069 1.000 . Uiso c yes H(14) 0.4216 0.2024 0.1005 0.065 1.000 . Uiso c yes H(15) 0.4460 0.2359 0.2123 0.065 1.000 . Uiso c yes H(16) 0.4532 0.1464 0.2626 0.052 1.000 . Uiso c yes H(17) 0.1644 0.2428 0.3184 0.075 1.000 . Uiso c yes H(18) 0.0877 0.1903 0.3177 0.075 1.000 . Uiso c yes H(19) 0.2938 0.1535 0.3849 0.068 1.000 . Uiso c yes H(20) 0.3705 0.2059 0.3848 0.068 1.000 . Uiso c yes H(21) -0.2773 0.1762 0.1075 0.048 1.000 . Uiso c yes H(22) -0.3573 0.2610 0.0942 0.060 1.000 . Uiso c yes H(23) -0.3001 0.3160 -0.0427 0.070 1.000 . Uiso c yes H(24) -0.1613 0.2868 -0.1661 0.068 1.000 . Uiso c yes H(25) -0.0768 0.2024 -0.1495 0.052 1.000 . Uiso c yes H(26) 0.5739 0.0674 0.0871 0.048 1.000 . Uiso c yes H(27) 0.8017 0.0891 0.2001 0.062 1.000 . Uiso c yes H(28) 0.8482 0.0882 0.4017 0.067 1.000 . Uiso c yes H(29) 0.6675 0.0683 0.4935 0.064 1.000 . Uiso c yes H(30) 0.4415 0.0450 0.3836 0.057 1.000 . Uiso c yes H(31) -0.0722 -0.0269 0.3784 0.066 1.000 . Uiso c no 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 Zn(1) 0.0238(4) 0.0222(4) 0.0955(7) 0.0006(4) -0.0036(4) -0.0112(5) Cl(1) 0.133(5) 0.35(1) 0.37(1) 0.059(5) 0.122(6) 0.165(7) Cl(2) 0.086(3) 0.352(9) 0.145(6) 0.042(6) -0.027(3) -0.093(6) Cl(3) 0.259(9) 0.250(8) 0.56(2) -0.065(5) 0.28(1) -0.074(8) O(1) 0.105(8) 0.067(6) 0.074(7) 0.029(6) -0.011(5) 0.029(5) N(1) 0.024(2) 0.022(2) 0.037(2) 0.001(1) 0.003(2) -0.002(2) N(2) 0.025(2) 0.018(1) 0.042(3) 0.001(1) 0.004(2) -0.004(2) C(1) 0.024(2) 0.024(2) 0.031(3) -0.002(1) 0.006(2) -0.002(2) C(2) 0.027(2) 0.027(2) 0.028(3) 0.000(2) 0.003(2) 0.001(2) C(3) 0.030(2) 0.026(2) 0.037(3) 0.004(2) 0.006(2) -0.001(2) C(4) 0.031(2) 0.022(2) 0.035(3) 0.001(2) 0.006(2) 0.001(2) C(5) 0.030(2) 0.020(2) 0.039(3) 0.001(2) 0.011(2) -0.001(2) C(6) 0.030(2) 0.023(2) 0.030(3) 0.003(1) 0.008(2) -0.003(2) C(7) 0.032(2) 0.026(2) 0.031(3) -0.005(2) 0.009(2) -0.003(2) C(8) 0.031(2) 0.028(2) 0.044(3) -0.002(2) 0.012(2) -0.006(2) C(9) 0.025(2) 0.029(2) 0.032(3) -0.004(2) 0.006(2) -0.004(2) C(10) 0.025(2) 0.026(2) 0.036(3) -0.006(2) 0.008(2) -0.005(2) C(11) 0.030(2) 0.030(2) 0.048(3) -0.002(2) -0.005(2) 0.005(2) C(12) 0.061(3) 0.044(3) 0.042(3) 0.002(2) 0.006(3) 0.005(2) C(13) 0.049(3) 0.046(3) 0.051(2) 0.000(2) 0.001(3) 0.014(3) C(14) 0.034(2) 0.025(2) 0.053(3) 0.002(2) -0.009(2) -0.003(2) C(15) 0.031(3) 0.058(3) 0.064(4) 0.004(2) 0.012(2) -0.003(3) C(16) 0.037(3) 0.054(3) 0.060(4) 0.017(2) -0.001(2) -0.013(3) C(17) 0.036(3) 0.029(2) 0.066(3) 0.007(2) -0.004(2) -0.016(2) C(18) 0.066(3) 0.033(3) 0.067(4) -0.016(2) 0.006(3) 0.005(3) C(19) 0.056(3) 0.035(3) 0.076(4) -0.016(2) 0.029(3) -0.019(2) C(20) 0.029(2) 0.032(2) 0.063(3) -0.003(2) 0.000(2) -0.017(2) C(21) 0.051(3) 0.071(4) 0.066(3) 0.001(3) 0.014(3) -0.033(3) C(22) 0.062(3) 0.055(3) 0.046(3) 0.000(2) -0.000(2) -0.015(3) C(23) 0.030(2) 0.019(2) 0.046(3) 0.002(2) -0.005(2) 0.001(2) C(24) 0.044(3) 0.026(2) 0.051(3) 0.005(2) 0.014(2) 0.003(2) C(25) 0.052(3) 0.029(2) 0.075(4) 0.006(2) 0.025(3) -0.013(2) C(26) 0.051(3) 0.021(3) 0.103(5) 0.006(2) 0.021(3) 0.010(3) C(27) 0.059(4) 0.035(2) 0.077(4) -0.005(2) 0.017(3) 0.024(3) C(28) 0.046(3) 0.037(2) 0.050(4) 0.002(2) 0.016(3) 0.006(2) C(29) 0.026(2) 0.019(2) 0.048(3) -0.000(2) 0.001(2) -0.003(2) C(30) 0.033(2) 0.039(3) 0.045(3) 0.001(2) 0.003(2) 0.005(2) C(31) 0.028(2) 0.048(3) 0.076(3) -0.007(2) 0.006(2) 0.014(3) C(32) 0.027(2) 0.054(3) 0.076(3) -0.006(2) -0.008(2) -0.017(3) C(33) 0.045(2) 0.067(4) 0.042(4) 0.005(3) -0.003(2) -0.022(3) C(34) 0.036(2) 0.058(3) 0.050(3) -0.000(2) 0.013(2) -0.013(3) #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; The solvent molecules such as water and chloroform are disordered. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3158 _refine_ls_number_parameters 371 _refine_ls_number_restraints 5 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0800 _refine_ls_wR_factor_all 0.0550 _refine_ls_wR_factor_ref 0.0550 _refine_ls_goodness_of_fit_all 1.947 _refine_ls_goodness_of_fit_ref 1.950 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.63 _refine_diff_density_max 0.83 #------------------------------------------------------------------------------ # MOLECULAR GEOMETRY _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 Zn(1) N(1) 2.068(4) . . yes Zn(1) N(1) 2.068(4) . . yes Zn(1) N(2) 2.066(4) . . yes Zn(1) N(2) 2.066(4) . . yes Cl(1) Cl(3) 1.85(2) . . no Cl(1) C(35) 1.62(2) . . no Cl(2) Cl(3) 2.06(2) . . no Cl(2) O(1) 1.33(1) . . no Cl(2) C(35) 1.73(2) . . no Cl(3) C(35) 1.02(2) . . no N(1) C(1) 1.383(6) . . yes N(1) C(4) 1.386(6) . . yes N(2) C(6) 1.373(6) . . yes N(2) C(9) 1.389(6) . . yes C(1) C(2) 1.455(7) . . yes C(1) C(10) 1.406(7) . . yes C(2) C(3) 1.355(7) . . yes C(2) C(11) 1.521(7) . . yes C(3) C(4) 1.446(7) . . yes C(3) C(14) 1.511(7) . . yes C(4) C(5) 1.403(7) . . yes C(5) C(6) 1.404(7) . . yes C(5) C(23) 1.501(7) . . yes C(6) C(7) 1.458(7) . . yes C(7) C(8) 1.345(7) . . yes C(7) C(17) 1.504(7) . . yes C(8) C(9) 1.457(7) . . yes C(8) C(20) 1.514(7) . . yes C(9) C(10) 1.398(7) . . yes C(10) C(29) 1.496(7) . . yes C(11) C(12) 1.533(8) . . yes C(11) C(15) 1.538(8) . . yes C(11) H(1) 0.95 . . no C(12) C(13) 1.541(8) . . yes C(12) H(2) 0.95 . . no C(12) H(3) 0.95 . . no C(13) C(14) 1.554(9) . . yes C(13) H(4) 0.95 . . no C(13) H(5) 0.95 . . no C(14) C(16) 1.539(9) . . yes C(14) H(6) 0.95 . . no C(15) C(16) 1.548(9) . . yes C(15) H(7) 0.95 . . no C(15) H(8) 0.95 . . no C(16) H(9) 0.95 . . no C(16) H(10) 0.95 . . no C(17) C(18) 1.538(9) . . yes C(17) C(21) 1.532(9) . . yes C(17) H(11) 0.95 . . no C(18) C(19) 1.525(9) . . yes C(18) H(12) 0.95 . . no C(18) H(13) 0.95 . . no C(19) C(20) 1.550(9) . . yes C(19) H(14) 0.95 . . no C(19) H(15) 0.95 . . no C(20) C(22) 1.531(9) . . yes C(20) H(16) 0.95 . . no C(21) C(22) 1.537(9) . . yes C(21) H(17) 0.95 . . no C(21) H(18) 0.95 . . no C(22) H(19) 0.95 . . no C(22) H(20) 0.95 . . no C(23) C(24) 1.384(8) . . yes C(23) C(28) 1.391(8) . . yes C(24) C(25) 1.387(8) . . yes C(24) H(21) 0.95 . . no C(25) C(26) 1.377(9) . . yes C(25) H(22) 0.95 . . no C(26) C(27) 1.378(9) . . yes C(26) H(23) 0.95 . . no C(27) C(28) 1.390(8) . . yes C(27) H(24) 0.95 . . no C(28) H(25) 0.95 . . no C(29) C(30) 1.395(8) . . yes C(29) C(34) 1.390(8) . . yes C(30) C(31) 1.385(8) . . yes C(30) H(26) 0.95 . . no C(31) C(32) 1.367(9) . . yes C(31) H(27) 0.95 . . no C(32) C(33) 1.372(9) . . yes C(32) H(28) 0.95 . . no C(33) C(34) 1.373(8) . . yes C(33) H(29) 0.95 . . no C(34) H(30) 0.95 . . no C(35) H(31) 0.95 . . 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 N(1) Zn(1) N(1) 180.00 . . . yes N(1) Zn(1) N(2) 89.7(2) . . . yes N(1) Zn(1) N(2) 90.3(2) . . . yes N(1) Zn(1) N(2) 90.3(2) 3 3 3 yes N(1) Zn(1) N(2) 89.7(2) 3 3 3 yes N(2) Zn(1) N(2) 180.00 . . . yes Cl(3) Cl(1) C(35) 33.2(7) . . . no Cl(3) Cl(2) O(1) 143.6(9) . . . no Cl(3) Cl(2) C(35) 29.4(7) . . . no O(1) Cl(2) C(35) 129(1) 3 3 3 no Cl(1) Cl(3) Cl(2) 97.7(9) . . . no Cl(1) Cl(3) C(35) 60(2) . . . no Cl(2) Cl(3) C(35) 57(1) . . . no Zn(1) N(1) C(1) 126.1(3) . . . yes Zn(1) N(1) C(4) 126.2(4) . . . yes C(1) N(1) C(4) 107.3(4) . . . yes Zn(1) N(2) C(6) 126.4(4) . . . yes Zn(1) N(2) C(9) 125.8(4) . . . yes C(6) N(2) C(9) 107.2(4) . . . yes N(1) C(1) C(2) 108.7(4) . . . yes N(1) C(1) C(10) 125.3(5) . . . yes C(2) C(1) C(10) 125.9(5) . . . yes C(1) C(2) C(3) 107.5(5) . . . yes C(1) C(2) C(11) 138.2(5) . . . yes C(3) C(2) C(11) 114.3(5) . . . yes C(2) C(3) C(4) 107.5(5) . . . yes C(2) C(3) C(14) 114.3(5) . . . yes C(4) C(3) C(14) 138.2(5) . . . yes N(1) C(4) C(3) 108.9(5) . . . yes N(1) C(4) C(5) 124.9(5) . . . yes C(3) C(4) C(5) 126.1(5) . . . yes C(4) C(5) C(6) 126.4(5) . . . yes C(4) C(5) C(23) 116.4(5) . . . yes C(6) C(5) C(23) 117.1(5) . . . yes N(2) C(6) C(5) 125.3(5) . . . yes N(2) C(6) C(7) 109.0(5) . . . yes C(5) C(6) C(7) 125.7(5) . . . yes C(6) C(7) C(8) 107.7(5) . . . yes C(6) C(7) C(17) 137.7(5) . . . yes C(8) C(7) C(17) 114.5(5) . . . yes C(7) C(8) C(9) 107.3(5) . . . yes C(7) C(8) C(20) 114.2(5) . . . yes C(9) C(8) C(20) 138.3(5) . . . yes N(2) C(9) C(8) 108.8(5) . . . yes N(2) C(9) C(10) 125.5(5) . . . yes C(8) C(9) C(10) 125.7(5) . . . yes C(1) C(10) C(9) 126.7(5) 3 3 3 yes C(1) C(10) C(29) 115.7(5) 3 3 3 yes C(9) C(10) C(29) 117.5(5) . . . yes C(2) C(11) C(12) 107.5(5) . . . yes C(2) C(11) C(15) 106.9(5) . . . yes C(2) C(11) H(1) 111.6 . . . no C(12) C(11) C(15) 107.3(5) . . . yes C(12) C(11) H(1) 111.6 . . . no C(15) C(11) H(1) 111.6 . . . no C(11) C(12) C(13) 110.2(5) . . . yes C(11) C(12) H(2) 109.3 . . . no C(11) C(12) H(3) 109.3 . . . no C(13) C(12) H(2) 109.3 . . . no C(13) C(12) H(3) 109.3 . . . no H(2) C(12) H(3) 109.5 . . . no C(12) C(13) C(14) 110.0(5) . . . yes C(12) C(13) H(4) 109.3 . . . no C(12) C(13) H(5) 109.3 . . . no C(14) C(13) H(4) 109.3 . . . no C(14) C(13) H(5) 109.3 . . . no H(4) C(13) H(5) 109.5 . . . no C(3) C(14) C(13) 106.3(5) . . . yes C(3) C(14) C(16) 107.7(5) . . . yes C(3) C(14) H(6) 111.5 . . . no C(13) C(14) C(16) 108.2(5) . . . yes C(13) C(14) H(6) 111.5 . . . no C(16) C(14) H(6) 111.5 . . . no C(11) C(15) C(16) 110.8(5) . . . yes C(11) C(15) H(7) 109.2 . . . no C(11) C(15) H(8) 109.2 . . . no C(16) C(15) H(7) 109.1 . . . no C(16) C(15) H(8) 109.2 . . . no H(7) C(15) H(8) 109.5 . . . no C(14) C(16) C(15) 109.3(5) . . . yes C(14) C(16) H(9) 109.5 . . . no C(14) C(16) H(10) 109.5 . . . no C(15) C(16) H(9) 109.5 . . . no C(15) C(16) H(10) 109.5 . . . no H(9) C(16) H(10) 109.5 . . . no C(7) C(17) C(18) 107.0(5) . . . yes C(7) C(17) C(21) 106.8(6) . . . yes C(7) C(17) H(11) 111.7 . . . no C(18) C(17) C(21) 107.7(5) . . . yes C(18) C(17) H(11) 111.7 . . . no C(21) C(17) H(11) 111.7 . . . no C(17) C(18) C(19) 110.5(6) . . . yes C(17) C(18) H(12) 109.2 . . . no C(17) C(18) H(13) 109.2 . . . no C(19) C(18) H(12) 109.2 . . . no C(19) C(18) H(13) 109.2 . . . no H(12) C(18) H(13) 109.5 . . . no C(18) C(19) C(20) 109.9(5) . . . yes C(18) C(19) H(14) 109.4 . . . no C(18) C(19) H(15) 109.4 . . . no C(20) C(19) H(14) 109.4 . . . no C(20) C(19) H(15) 109.4 . . . no H(14) C(19) H(15) 109.5 . . . no C(8) C(20) C(19) 107.8(5) . . . yes C(8) C(20) C(22) 106.9(5) . . . yes C(8) C(20) H(16) 111.5 . . . no C(19) C(20) C(22) 107.5(5) . . . yes C(19) C(20) H(16) 111.5 . . . no C(22) C(20) H(16) 111.5 . . . no C(17) C(21) C(22) 111.0(6) . . . yes C(17) C(21) H(17) 109.1 . . . no C(17) C(21) H(18) 109.1 . . . no C(22) C(21) H(17) 109.1 . . . no C(22) C(21) H(18) 109.1 . . . no H(17) C(21) H(18) 109.5 . . . no C(20) C(22) C(21) 109.3(6) . . . yes C(20) C(22) H(19) 109.5 . . . no C(20) C(22) H(20) 109.5 . . . no C(21) C(22) H(19) 109.5 . . . no C(21) C(22) H(20) 109.5 . . . no H(19) C(22) H(20) 109.5 . . . no C(5) C(23) C(24) 121.6(6) . . . yes C(5) C(23) C(28) 120.3(6) . . . yes C(24) C(23) C(28) 118.0(5) . . . yes C(23) C(24) C(25) 121.1(6) . . . yes C(23) C(24) H(21) 119.4 . . . no C(25) C(24) H(21) 119.4 . . . no C(24) C(25) C(26) 119.9(6) . . . yes C(24) C(25) H(22) 120.0 . . . no C(26) C(25) H(22) 120.0 . . . no C(25) C(26) C(27) 120.2(6) . . . yes C(25) C(26) H(23) 119.9 . . . no C(27) C(26) H(23) 119.9 . . . no C(26) C(27) C(28) 119.4(7) . . . yes C(26) C(27) H(24) 120.3 . . . no C(28) C(27) H(24) 120.3 . . . no C(23) C(28) C(27) 121.2(6) . . . yes C(23) C(28) H(25) 119.4 . . . no C(27) C(28) H(25) 119.4 . . . no C(10) C(29) C(30) 121.0(6) . . . yes C(10) C(29) C(34) 120.3(6) . . . yes C(30) C(29) C(34) 118.7(5) . . . yes C(29) C(30) C(31) 119.9(6) . . . yes C(29) C(30) H(26) 120.1 . . . no C(31) C(30) H(26) 120.1 . . . no C(30) C(31) C(32) 120.2(6) . . . yes C(30) C(31) H(27) 119.9 . . . no C(32) C(31) H(27) 119.9 . . . no C(31) C(32) C(33) 120.5(6) . . . yes C(31) C(32) H(28) 119.7 . . . no C(33) C(32) H(28) 119.8 . . . no C(32) C(33) C(34) 120.0(7) . . . yes C(32) C(33) H(29) 120.0 . . . no C(34) C(33) H(29) 120.0 . . . no C(29) C(34) C(33) 120.7(6) . . . yes C(29) C(34) H(30) 119.6 . . . no C(33) C(34) H(30) 119.6 . . . no Cl(1) C(35) Cl(2) 124(1) . . . no Cl(1) C(35) Cl(3) 86(2) . . . no Cl(1) C(35) H(31) 115.3 . . . no Cl(2) C(35) Cl(3) 94(2) . . . no Cl(2) C(35) H(31) 115.3 . . . no Cl(3) C(35) H(31) 115.3 . . . no #------------------------------------------------------------------------------ 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 Zn(1) Cl(3) 3.14(2) . . no Zn(1) Cl(3) 3.14(2) . 3 no Cl(2) O(1) 1.33(1) . 3 no Cl(3) O(1) 3.23(2) . 3 no Cl(3) N(1) 3.39(1) . 3 no Cl(3) C(31) 3.55(1) . 1_455 no O(1) C(35) 2.77(2) . 3 no O(1) C(26) 3.50(1) . 4_554 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Zn(1) N(1) C(1) C(2) . . . . -173.6(4) no Zn(1) N(1) C(1) C(10) . . . . 3.4(9) no Zn(1) N(1) C(4) C(3) . . . . 171.1(4) no Zn(1) N(1) C(4) C(5) . . . . -9.5(9) no Zn(1) N(1) C(1) C(2) . . . . 173.6(4) no Zn(1) N(1) C(1) C(10) . . . . -3.4(9) no Zn(1) N(1) C(4) C(3) . . . . -171.1(4) no Zn(1) N(1) C(4) C(5) . . . . 9.5(9) no Zn(1) N(2) C(6) C(5) . . . . -10.1(9) no Zn(1) N(2) C(6) C(7) . . . . 170.5(4) no Zn(1) N(2) C(9) C(8) . . . . -172.0(4) no Zn(1) N(2) C(9) C(10) . . . . 6.7(9) no Zn(1) N(2) C(6) C(5) . . . . 10.1(9) no Zn(1) N(2) C(6) C(7) . . . . -170.5(4) no Zn(1) N(2) C(9) C(8) . . . . 172.0(4) no Zn(1) N(2) C(9) C(10) . . . . -6.7(9) no Cl(1) Cl(3) Cl(2) O(1) . . . . 124(2) no Cl(1) Cl(3) Cl(2) C(35) . . . . 47(2) no Cl(1) Cl(3) C(35) Cl(2) . . . . -124(1) no Cl(1) C(35) Cl(2) Cl(3) . . . . -88(2) no Cl(1) C(35) Cl(2) O(1) . . . . 140(1) no Cl(1) C(35) Cl(3) Cl(2) . . . . 124(1) no Cl(2) Cl(3) Cl(1) C(35) . . . . -45(2) no Cl(2) C(35) Cl(1) Cl(3) . . . . 92(2) no Cl(3) C(35) Cl(2) O(1) . . . . -132(2) no O(1) Cl(2) Cl(3) C(35) . . . . -77(3) no N(1) Zn(1) N(1) C(1) . . . . -77(3) no N(1) Zn(1) N(1) C(4) . . . . -77(3) no N(1) Zn(1) N(2) C(6) . . . . 4.1(5) no N(1) Zn(1) N(2) C(9) . . . . 174.7(5) no N(1) Zn(1) N(2) C(6) . . . . 175.9(5) no N(1) Zn(1) N(2) C(9) . . . . 5.3(5) no N(1) C(1) C(2) C(3) . . . . 3.3(7) no N(1) C(1) C(2) C(11) . . . . -179.4(7) no N(1) C(1) C(10) C(9) . . . . -3(1) no N(1) C(1) C(10) C(29) . . . . -179.8(6) no N(1) C(4) C(3) C(2) . . . . 3.6(7) no N(1) C(4) C(3) C(14) . . . . -175.5(7) no N(1) C(4) C(5) C(6) . . . . 4(1) no N(1) C(4) C(5) C(23) . . . . -175.4(6) no N(2) Zn(1) N(1) C(1) . . . . 176.3(5) no N(2) Zn(1) N(1) C(4) . . . . 5.0(5) no N(2) Zn(1) N(1) C(1) . . . . 3.7(5) no N(2) Zn(1) N(1) C(4) . . . . 175.0(5) no N(2) Zn(1) N(2) C(6) . . . . 175.0(5) no N(2) Zn(1) N(2) C(9) . . . . 175.0(5) no N(2) C(6) C(5) C(4) . . . . 7(1) no N(2) C(6) C(5) C(23) . . . . -174.1(6) no N(2) C(6) C(7) C(8) . . . . 2.4(7) no N(2) C(6) C(7) C(17) . . . . -173.3(7) no N(2) C(9) C(8) C(7) . . . . 1.4(7) no N(2) C(9) C(8) C(20) . . . . 175.8(7) no N(2) C(9) C(10) C(1) . . . . -5(1) no N(2) C(9) C(10) C(29) . . . . 178.4(6) no C(1) N(1) C(4) C(3) . . . . -1.5(7) no C(1) N(1) C(4) C(5) . . . . 177.9(6) no C(1) C(2) C(3) C(4) . . . . -4.1(7) no C(1) C(2) C(3) C(14) . . . . 175.2(5) no C(1) C(2) C(11) C(12) . . . . -117.9(8) no C(1) C(2) C(11) C(15) . . . . 127.1(8) no C(1) C(10) C(9) C(8) . . . . -173.5(6) no C(1) C(10) C(29) C(30) . . . . -89.6(7) no C(1) C(10) C(29) C(34) . . . . 88.5(7) no C(2) C(1) N(1) C(4) . . . . -1.0(7) no C(2) C(1) C(10) C(9) . . . . 173.4(6) no C(2) C(1) C(10) C(29) . . . . -3(1) no C(2) C(3) C(4) C(5) . . . . -175.8(6) no C(2) C(3) C(14) C(13) . . . . -56.2(7) no C(2) C(3) C(14) C(16) . . . . 59.6(7) no C(2) C(11) C(12) C(13) . . . . -52.1(7) no C(2) C(11) C(15) C(16) . . . . 56.5(7) no C(3) C(2) C(1) C(10) . . . . -173.7(6) no C(3) C(2) C(11) C(12) . . . . 59.3(7) no C(3) C(2) C(11) C(15) . . . . -55.7(7) no C(3) C(4) C(5) C(6) . . . . -176.7(6) no C(3) C(4) C(5) C(23) . . . . 4(1) no C(3) C(14) C(13) C(12) . . . . 58.3(7) no C(3) C(14) C(16) C(15) . . . . -53.6(7) no C(4) N(1) C(1) C(10) . . . . 176.0(6) no C(4) C(3) C(2) C(11) . . . . 177.9(5) no C(4) C(3) C(14) C(13) . . . . 122.8(8) no C(4) C(3) C(14) C(16) . . . . -121.4(8) no C(4) C(5) C(6) C(7) . . . . -174.1(6) no C(4) C(5) C(23) C(24) . . . . 78.7(8) no C(4) C(5) C(23) C(28) . . . . -98.5(7) no C(5) C(4) C(3) C(14) . . . . 5(1) no C(5) C(6) N(2) C(9) . . . . 177.9(6) no C(5) C(6) C(7) C(8) . . . . -177.0(6) no C(5) C(6) C(7) C(17) . . . . 7(1) no C(5) C(23) C(24) C(25) . . . . -178.6(6) no C(5) C(23) C(28) C(27) . . . . 177.8(6) no C(6) N(2) C(9) C(8) . . . . 0.1(7) no C(6) N(2) C(9) C(10) . . . . 178.8(6) no C(6) C(5) C(23) C(24) . . . . -100.8(7) no C(6) C(5) C(23) C(28) . . . . 82.0(8) no C(6) C(7) C(8) C(9) . . . . -2.3(7) no C(6) C(7) C(8) C(20) . . . . -178.2(5) no C(6) C(7) C(17) C(18) . . . . -125.8(8) no C(6) C(7) C(17) C(21) . . . . 119.0(8) no C(7) C(6) N(2) C(9) . . . . -1.5(7) no C(7) C(6) C(5) C(23) . . . . 5(1) no C(7) C(8) C(9) C(10) . . . . -177.3(6) no C(7) C(8) C(20) C(19) . . . . -56.1(7) no C(7) C(8) C(20) C(22) . . . . 59.2(8) no C(7) C(17) C(18) C(19) . . . . -55.9(7) no C(7) C(17) C(21) C(22) . . . . 55.3(7) no C(8) C(7) C(17) C(18) . . . . 58.6(8) no C(8) C(7) C(17) C(21) . . . . -56.5(8) no C(8) C(9) C(10) C(29) . . . . -3(1) no C(8) C(20) C(19) C(18) . . . . 53.7(7) no C(8) C(20) C(22) C(21) . . . . -55.2(7) no C(9) C(8) C(7) C(17) . . . . 174.5(6) no C(9) C(8) C(20) C(19) . . . . 129.8(8) no C(9) C(8) C(20) C(22) . . . . -114.9(8) no C(9) C(10) C(29) C(30) . . . . -93.4(7) no C(9) C(10) C(29) C(34) . . . . 88.5(8) no C(10) C(1) C(2) C(11) . . . . -4(1) no C(10) C(9) C(8) C(20) . . . . -3(1) no C(10) C(29) C(30) C(31) . . . . -178.1(6) no C(10) C(29) C(34) C(33) . . . . 178.8(6) no C(11) C(2) C(3) C(14) . . . . -2.8(9) no C(11) C(12) C(13) C(14) . . . . -4.6(8) no C(11) C(15) C(16) C(14) . . . . -2.8(8) no C(12) C(11) C(15) C(16) . . . . -58.7(7) no C(12) C(13) C(14) C(16) . . . . -57.1(7) no C(13) C(12) C(11) C(15) . . . . 62.6(7) no C(13) C(14) C(16) C(15) . . . . 61.0(7) no C(17) C(7) C(8) C(20) . . . . -1.4(9) no C(17) C(18) C(19) C(20) . . . . 1.1(8) no C(17) C(21) C(22) C(20) . . . . -0.4(8) no C(18) C(17) C(21) C(22) . . . . -59.4(7) no C(18) C(19) C(20) C(22) . . . . -61.2(7) no C(19) C(18) C(17) C(21) . . . . 58.6(7) no C(19) C(20) C(22) C(21) . . . . 60.4(7) no C(23) C(24) C(25) C(26) . . . . 1(1) no C(23) C(28) C(27) C(26) . . . . 0(1) no C(24) C(23) C(28) C(27) . . . . 1(1) no C(24) C(25) C(26) C(27) . . . . -0(1) no C(25) C(24) C(23) C(28) . . . . -1.4(9) no C(25) C(26) C(27) C(28) . . . . -1(1) no C(29) C(30) C(31) C(32) . . . . 0(1) no C(29) C(34) C(33) C(32) . . . . -1(1) no C(30) C(29) C(34) C(33) . . . . 1(1) no C(30) C(31) C(32) C(33) . . . . -1(1) no C(31) C(30) C(29) C(34) . . . . -0.0(9) no C(31) C(32) C(33) C(34) . . . . 2(1) no #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #------------------------------------------------------------------------------ # End of CIF #------------------------------------------------------------------------------