# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2046 data_[CoPb(L1) #------------------------------------------------------------------------------ _audit_creation_date 'Thu Feb 25 17:47:46 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 946.63 _chemical_formula_analytical ? _chemical_formula_sum 'C26 H35 Cl2 Co N5 O12 Pb ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 19.985(5) _cell_length_b 19.711(2) _cell_length_c 16.547(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6518(1) _cell_formula_units_Z 8 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.0 _cell_measurement_theta_max 14.9 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.929 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 3720.00 _exptl_absorpt_coefficient_mu 5.909 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.605 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.01 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -2 3 -2 -2 2 0 -2 2 _diffrn_reflns_number 6351 _reflns_number_total 6351 _reflns_number_observed 3737 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.05000 _diffrn_orient_matrix_UB_12 -0.00060 _diffrn_orient_matrix_UB_13 0.00106 _diffrn_orient_matrix_UB_21 -0.00105 _diffrn_orient_matrix_UB_22 0.03344 _diffrn_orient_matrix_UB_23 -0.04543 _diffrn_orient_matrix_UB_31 -0.00013 _diffrn_orient_matrix_UB_32 -0.03814 _diffrn_orient_matrix_UB_33 -0.03985 #------------------------------------------------------------------------------ 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 0 208 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 280 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 96 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 40 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 16 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Co 0 8 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pb 0 8 -3.394 10.111 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Pb1 0.01376(1) -0.00976(1) 0.23844(1) 0.03723(8) Uani d . 1.00 . Co1 0.04118(5) 0.05329(4) 0.43129(5) 0.0342(3) Uani d . 1.00 . Cl1 -0.0009(1) 0.1406(1) 0.1015(1) 0.0667(8) Uani d . 1.00 . Cl2 0.1880(1) -0.0279(1) 0.1753(2) 0.0733(9) Uani d . 1.00 . O1 -0.0323(2) 0.0594(2) 0.3592(2) 0.036(1) Uani d . 1.00 . O2 0.0537(2) -0.0354(2) 0.3887(2) 0.036(1) Uani d . 1.00 . O3 0.1178(3) 0.0899(3) 0.3407(3) 0.061(2) Uani d . 1.00 . O4 0.0055(4) 0.0725(3) 0.0799(3) 0.111(3) Uani d . 1.00 . O5 -0.0133(4) 0.1419(3) 0.1845(3) 0.121(3) Uani d . 1.00 . O6 -0.0541(4) 0.1703(4) 0.0596(5) 0.144(4) Uani d . 1.00 . O7 0.0584(4) 0.1759(3) 0.0808(4) 0.117(3) Uani d . 1.00 . O8 0.1316(3) -0.0682(3) 0.1575(4) 0.107(3) Uani d . 1.00 . O9 0.1841(3) -0.0077(4) 0.2595(4) 0.116(3) Uani d . 1.00 . O10 0.2475(3) -0.0644(3) 0.1632(4) 0.098(3) Uani d . 1.00 . O11 0.1891(4) 0.0316(4) 0.1299(5) 0.154(4) Uani d . 1.00 . O12 -0.1909(5) 0.1371(5) 0.1024(5) 0.151(4) Uani d . 1.00 . N1 0.0264(3) 0.1399(3) 0.4757(3) 0.036(2) Uani d . 1.00 . N2 0.1068(3) 0.0433(3) 0.5110(3) 0.038(2) Uani d . 1.00 . N3 0.0139(3) -0.1351(2) 0.2711(3) 0.043(2) Uani d . 1.00 . N4 -0.0276(3) -0.0800(3) 0.1171(3) 0.046(2) Uani d . 1.00 . N5 -0.1097(3) -0.0064(3) 0.2309(3) 0.044(2) Uani d . 1.00 . C1 -0.2336(4) 0.2636(4) 0.3410(5) 0.075(3) Uani d . 1.00 . C2 -0.1798(4) 0.2094(4) 0.3470(5) 0.049(3) Uani d . 1.00 . C3 -0.1257(4) 0.2158(3) 0.3981(4) 0.043(2) Uani d . 1.00 . C4 -0.0755(4) 0.1671(3) 0.4044(4) 0.037(2) Uani d . 1.00 . C5 -0.0781(4) 0.1074(3) 0.3567(4) 0.034(2) Uani d . 1.00 . C6 -0.1342(4) 0.1003(3) 0.3050(4) 0.040(2) Uani d . 1.00 . C7 -0.1829(4) 0.1512(4) 0.3032(4) 0.047(3) Uani d . 1.00 . C8 -0.0226(4) 0.1797(3) 0.4612(4) 0.037(2) Uani d . 1.00 . C9 0.0807(4) 0.1600(4) 0.5328(4) 0.047(3) Uani d . 1.00 . C10 0.1050(4) 0.0970(4) 0.5743(4) 0.045(3) Uani d . 1.00 . C11 0.1507(3) -0.0034(4) 0.5153(4) 0.040(2) Uani d . 1.00 . C12 0.1553(3) -0.0610(3) 0.4611(4) 0.036(2) Uani d . 1.00 . C13 0.2097(4) -0.1045(4) 0.4726(4) 0.049(3) Uani d . 1.00 . C14 0.2168(4) -0.1647(4) 0.4305(5) 0.047(3) Uani d . 1.00 . C15 0.2766(4) -0.2097(4) 0.4420(5) 0.072(3) Uani d . 1.00 . C16 0.1656(4) -0.1815(3) 0.3776(4) 0.044(2) Uani d . 1.00 . C17 0.1105(4) -0.1395(3) 0.3630(4) 0.039(2) Uani d . 1.00 . C18 0.1044(4) -0.0760(3) 0.4038(4) 0.035(2) Uani d . 1.00 . C19 0.0616(4) -0.1654(3) 0.3076(4) 0.043(2) Uani d . 1.00 . C20 -0.0273(4) -0.1758(3) 0.2161(4) 0.055(3) Uani d . 1.00 . C21 -0.0175(4) -0.1531(4) 0.1298(4) 0.061(3) Uani d . 1.00 . C22 -0.0969(4) -0.0614(4) 0.0985(5) 0.054(3) Uani d . 1.00 . C23 -0.1401(4) -0.0552(4) 0.1736(5) 0.055(3) Uani d . 1.00 . C24 -0.1482(3) 0.0432(3) 0.2522(4) 0.043(2) Uani d . 1.00 . C25 0.1245(5) 0.1518(5) 0.3058(6) 0.082(4) Uani d . 1.00 . C26 -0.2120(7) 0.1009(6) 0.0382(7) 0.132(6) Uani d . 1.00 . H1 -0.2359 0.2805 0.2883 0.0776 Uiso calc . 1.00 . H2 -0.2766 0.2445 0.3556 0.0716 Uiso calc . 1.00 . H3 -0.2236 0.2988 0.3782 0.0776 Uiso calc . 1.00 . H4 -0.1262 0.2553 0.4298 0.0486 Uiso calc . 1.00 . H5 -0.2218 0.1455 0.2680 0.0513 Uiso calc . 1.00 . H6 -0.0243 0.2213 0.4904 0.0384 Uiso calc . 1.00 . H7 0.1174 0.1815 0.5046 0.0530 Uiso calc . 1.00 . H8 0.0648 0.1911 0.5726 0.0530 Uiso calc . 1.00 . H9 0.0784 0.0856 0.6178 0.0545 Uiso calc . 1.00 . H10 0.1511 0.1055 0.5951 0.0545 Uiso calc . 1.00 . H11 0.1855 -0.0012 0.5568 0.0464 Uiso calc . 1.00 . H12 0.2444 -0.0933 0.5110 0.0468 Uiso calc . 1.00 . H13 0.2780 -0.2233 0.4965 0.0734 Uiso calc . 1.00 . H14 0.3150 -0.1857 0.4273 0.0705 Uiso calc . 1.00 . H15 0.2705 -0.2481 0.4080 0.0734 Uiso calc . 1.00 . H16 0.1710 -0.2232 0.3502 0.0461 Uiso calc . 1.00 . H17 0.0666 -0.2125 0.2951 0.0705 Uiso calc . 1.00 . H18 -0.0155 -0.2221 0.2212 0.0586 Uiso calc . 1.00 . H19 -0.0734 -0.1704 0.2311 0.0586 Uiso calc . 1.00 . H20 0.0265 -0.1636 0.1127 0.0513 Uiso calc . 1.00 . H21 -0.0488 -0.1763 0.0956 0.0705 Uiso calc . 1.00 . H22 -0.0018 -0.0671 0.0702 0.1427 Uiso calc . 1.00 . H23 -0.1174 -0.0961 0.0658 0.0570 Uiso calc . 1.00 . H24 -0.0989 -0.0198 0.0705 0.0570 Uiso calc . 1.00 . H25 -0.1481 -0.0969 0.1991 0.0717 Uiso calc . 1.00 . H26 -0.1853 -0.0369 0.1583 0.0717 Uiso calc . 1.00 . H27 -0.1937 0.0393 0.2299 0.0530 Uiso calc . 1.00 . H28 0.1373 0.1860 0.3484 0.0716 Uiso calc . 1.00 . H29 0.0930 0.1660 0.2751 0.0570 Uiso calc . 1.00 . H30 0.1693 0.1513 0.2736 0.0716 Uiso calc . 1.00 . H31 -0.1870 0.0646 0.0329 0.0716 Uiso calc . 1.00 . H32 -0.2097 0.1315 -0.0081 0.0716 Uiso calc . 1.00 . H33 -0.2593 0.0911 0.0455 0.0716 Uiso calc . 1.00 . 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 Pb1 0.0397(2) 0.0326(1) 0.0394(2) -0.0030(1) 0.0030(1) -0.0025(1) Co1 0.0343(6) 0.0316(5) 0.0368(5) -0.0002(4) -0.0001(5) -0.0042(4) Cl1 0.096(2) 0.049(1) 0.055(1) -0.005(1) 0.004(1) 0.0132(10) Cl2 0.052(2) 0.068(2) 0.100(2) -0.006(1) 0.030(1) -0.008(1) O1 0.035(3) 0.033(3) 0.039(3) 0.003(2) -0.003(2) -0.006(2) O2 0.040(3) 0.027(2) 0.040(3) 0.003(2) -0.002(2) -0.003(2) O3 0.066(4) 0.046(3) 0.071(4) -0.002(3) 0.022(3) 0.011(3) O4 0.193(8) 0.048(4) 0.092(5) -0.004(5) 0.019(5) 0.000(3) O5 0.181(8) 0.121(6) 0.061(4) -0.005(6) 0.029(5) 0.003(4) O6 0.132(8) 0.147(8) 0.154(7) 0.011(6) -0.034(6) 0.091(6) O7 0.122(7) 0.089(5) 0.140(7) -0.043(5) 0.019(5) 0.024(5) O8 0.042(4) 0.115(6) 0.163(7) -0.019(4) 0.029(4) -0.051(5) O9 0.099(5) 0.137(6) 0.113(6) 0.002(5) 0.045(4) -0.042(6) O10 0.047(4) 0.112(5) 0.135(6) 0.001(4) 0.027(4) -0.046(5) O11 0.158(8) 0.123(7) 0.180(9) -0.007(6) 0.024(7) 0.068(6) O12 0.166(10) 0.162(9) 0.125(7) 0.009(7) -0.014(7) -0.008(7) N1 0.032(5) 0.037(3) 0.040(4) -0.003(3) 0.001(3) -0.003(3) N2 0.041(4) 0.039(4) 0.035(3) -0.001(3) -0.001(3) -0.007(3) N3 0.053(4) 0.032(3) 0.044(4) -0.010(3) -0.002(4) -0.005(3) N4 0.055(5) 0.038(3) 0.044(4) -0.001(3) 0.002(3) -0.005(3) N5 0.045(4) 0.036(3) 0.052(4) -0.004(3) 0.000(3) -0.009(3) C1 0.077(7) 0.071(6) 0.076(6) 0.035(6) -0.003(5) -0.005(5) C2 0.041(5) 0.044(5) 0.061(5) 0.016(4) 0.000(4) -0.001(4) C3 0.047(5) 0.029(4) 0.052(5) 0.007(4) 0.009(4) -0.003(3) C4 0.038(5) 0.035(4) 0.037(4) 0.003(3) 0.012(4) 0.000(3) C5 0.043(5) 0.025(4) 0.034(4) 0.005(3) 0.012(4) 0.001(3) C6 0.041(5) 0.036(4) 0.043(5) 0.002(4) 0.000(4) -0.001(3) C7 0.044(6) 0.053(5) 0.044(5) 0.011(4) -0.008(4) 0.000(4) C8 0.046(6) 0.030(4) 0.035(4) -0.002(4) 0.000(4) -0.003(3) C9 0.042(5) 0.051(5) 0.049(5) -0.009(4) -0.003(4) -0.014(4) C10 0.049(6) 0.051(5) 0.037(5) 0.002(4) -0.001(4) -0.009(4) C11 0.041(5) 0.041(4) 0.038(4) -0.007(4) 0.000(3) 0.005(4) C12 0.033(5) 0.032(4) 0.041(4) 0.007(3) 0.003(4) 0.008(3) C13 0.046(6) 0.048(5) 0.052(5) -0.005(4) -0.005(4) 0.010(4) C14 0.043(6) 0.042(5) 0.057(5) 0.008(4) 0.006(4) 0.008(4) C15 0.049(6) 0.055(5) 0.111(8) 0.018(4) -0.001(5) -0.002(5) C16 0.049(6) 0.034(4) 0.049(5) 0.013(4) 0.007(4) 0.002(3) C17 0.037(5) 0.037(4) 0.041(5) -0.005(4) 0.006(4) 0.001(3) C18 0.039(5) 0.032(4) 0.032(4) -0.001(3) 0.004(3) 0.006(3) C19 0.052(6) 0.023(4) 0.052(5) 0.006(4) 0.008(4) 0.002(3) C20 0.066(7) 0.035(4) 0.064(6) -0.005(4) -0.014(5) -0.004(4) C21 0.073(7) 0.060(5) 0.048(5) 0.000(5) -0.006(5) -0.025(4) C22 0.061(6) 0.044(5) 0.058(6) -0.005(4) -0.016(5) -0.010(4) C23 0.031(5) 0.066(6) 0.069(6) -0.005(4) -0.009(4) -0.022(5) C24 0.029(4) 0.045(4) 0.054(5) -0.003(3) -0.004(4) -0.002(4) C25 0.073(8) 0.080(7) 0.094(8) -0.003(6) 0.022(6) 0.010(6) C26 0.13(1) 0.105(10) 0.16(1) 0.009(8) -0.061(10) -0.035(9) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3737 _refine_ls_number_parameters 425 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0320 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0230 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.400 _refine_ls_shift/esd_max 0.0020 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.79 _refine_diff_density_max 0.63 #------------------------------------------------------------------------------ _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 PB1 O1 2.589(4) 1_555 1_555 yes PB1 O2 2.660(4) 1_555 1_555 yes PB1 O4 3.088(6) 1_555 1_555 yes PB1 O8 2.944(6) 1_555 1_555 yes PB1 N3 2.528(5) 1_555 1_555 yes PB1 N4 2.575(5) 1_555 1_555 yes PB1 N5 2.472(5) 1_555 1_555 yes CO1 O1 1.895(4) 1_555 1_555 yes CO1 O2 1.901(4) 1_555 1_555 yes CO1 O3 2.261(5) 1_555 1_555 yes CO1 N1 1.882(5) 1_555 1_555 yes CO1 N2 1.871(6) 1_555 1_555 yes CL1 O4 1.395(5) 1_555 1_555 yes CL1 O5 1.396(6) 1_555 1_555 yes CL1 O6 1.398(7) 1_555 1_555 yes CL1 O7 1.416(6) 1_555 1_555 yes CL2 O8 1.409(6) 1_555 1_555 yes CL2 O9 1.452(7) 1_555 1_555 yes CL2 O10 1.403(6) 1_555 1_555 yes CL2 O11 1.393(7) 1_555 1_555 yes O1 C5 1.317(7) 1_555 1_555 yes O2 C18 1.314(7) 1_555 1_555 yes O3 C25 1.356(9) 1_555 1_555 yes O12 C26 1.35(1) 1_555 1_555 yes N1 C8 1.277(8) 1_555 1_555 yes N1 C9 1.493(8) 1_555 1_555 yes N2 C10 1.489(8) 1_555 1_555 yes N2 C11 1.273(8) 1_555 1_555 yes N3 C19 1.276(8) 1_555 1_555 yes N3 C20 1.467(8) 1_555 1_555 yes N4 C21 1.470(8) 1_555 1_555 yes N4 C22 1.466(9) 1_555 1_555 yes N4 H22 0.966 1_555 1_555 no N5 C23 1.480(8) 1_555 1_555 yes N5 C24 1.293(7) 1_555 1_555 yes C1 C2 1.519(10) 1_555 1_555 yes C1 H1 0.936 1_555 1_555 no C1 H2 0.969 1_555 1_555 no C1 H3 0.948 1_555 1_555 no C2 C3 1.378(10) 1_555 1_555 yes C2 C7 1.359(9) 1_555 1_555 yes C3 C4 1.392(9) 1_555 1_555 yes C3 H4 0.940 1_555 1_555 no C4 C5 1.417(8) 1_555 1_555 yes C4 C8 1.436(9) 1_555 1_555 yes C5 C6 1.418(9) 1_555 1_555 yes C6 C7 1.398(9) 1_555 1_555 yes C6 C24 1.452(9) 1_555 1_555 yes C7 H5 0.979 1_555 1_555 no C8 H6 0.952 1_555 1_555 no C9 C10 1.500(9) 1_555 1_555 yes C9 H7 0.967 1_555 1_555 no C9 H8 0.954 1_555 1_555 no C10 H9 0.923 1_555 1_555 no C10 H10 0.997 1_555 1_555 no C11 C12 1.451(9) 1_555 1_555 yes C11 H11 0.977 1_555 1_555 no C12 C13 1.398(9) 1_555 1_555 yes C12 C18 1.422(9) 1_555 1_555 yes C13 C14 1.383(9) 1_555 1_555 yes C13 H12 0.966 1_555 1_555 no C14 C15 1.500(9) 1_555 1_555 yes C14 C16 1.386(10) 1_555 1_555 yes C15 H13 0.942 1_555 1_555 no C15 H14 0.933 1_555 1_555 no C15 H15 0.951 1_555 1_555 no C16 C17 1.399(9) 1_555 1_555 yes C16 H16 0.945 1_555 1_555 no C17 C18 1.428(9) 1_555 1_555 yes C17 C19 1.434(9) 1_555 1_555 yes C19 H17 0.956 1_555 1_555 no C20 C21 1.509(9) 1_555 1_555 yes C20 H18 0.946 1_555 1_555 no C20 H19 0.960 1_555 1_555 no C21 H20 0.945 1_555 1_555 no C21 H21 0.960 1_555 1_555 no C22 C23 1.52(1) 1_555 1_555 yes C22 H23 0.963 1_555 1_555 no C22 H24 0.943 1_555 1_555 no C23 H25 0.937 1_555 1_555 no C23 H26 1.005 1_555 1_555 no C24 H27 0.984 1_555 1_555 no C25 H28 1.009 1_555 1_555 no C25 H29 0.856 1_555 1_555 no C25 H30 1.040 1_555 1_555 no C26 H31 0.877 1_555 1_555 no C26 H32 0.977 1_555 1_555 no C26 H33 0.973 1_555 1_555 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 O1 PB1 O2 59.0(1) 1_555 1_555 1_555 yes O1 PB1 O4 111.1(1) 1_555 1_555 1_555 yes O1 PB1 O8 147.3(2) 1_555 1_555 1_555 yes O1 PB1 N3 110.5(1) 1_555 1_555 1_555 yes O1 PB1 N4 140.5(2) 1_555 1_555 1_555 yes O1 PB1 N5 70.7(2) 1_555 1_555 1_555 yes O2 PB1 O4 155.5(1) 1_555 1_555 1_555 yes O2 PB1 O8 96.4(2) 1_555 1_555 1_555 yes O2 PB1 N3 67.3(1) 1_555 1_555 1_555 yes O2 PB1 N4 136.3(1) 1_555 1_555 1_555 yes O2 PB1 N5 110.6(2) 1_555 1_555 1_555 yes O4 PB1 O8 82.0(2) 1_555 1_555 1_555 yes O4 PB1 N3 134.0(2) 1_555 1_555 1_555 yes O4 PB1 N4 66.6(2) 1_555 1_555 1_555 yes O4 PB1 N5 83.7(2) 1_555 1_555 1_555 yes O8 PB1 N3 73.4(2) 1_555 1_555 1_555 yes O8 PB1 N4 72.1(2) 1_555 1_555 1_555 yes O8 PB1 N5 141.8(2) 1_555 1_555 1_555 yes N3 PB1 N4 69.0(2) 1_555 1_555 1_555 yes N3 PB1 N5 92.2(2) 1_555 1_555 1_555 yes N4 PB1 N5 69.8(2) 1_555 1_555 1_555 yes O1 CO1 O2 85.9(2) 1_555 1_555 1_555 yes O1 CO1 O3 95.0(2) 1_555 1_555 1_555 yes O1 CO1 N1 93.8(2) 1_555 1_555 1_555 yes O1 CO1 N2 173.5(2) 1_555 1_555 1_555 yes O2 CO1 O3 87.6(2) 1_555 1_555 1_555 yes O2 CO1 N1 178.0(2) 1_555 1_555 1_555 yes O2 CO1 N2 94.1(2) 1_555 1_555 1_555 yes O3 CO1 N1 94.3(2) 1_555 1_555 1_555 yes O3 CO1 N2 91.5(2) 1_555 1_555 1_555 yes N1 CO1 N2 86.0(2) 1_555 1_555 1_555 yes O4 CL1 O5 106.7(4) 1_555 1_555 1_555 yes O4 CL1 O6 110.3(5) 1_555 1_555 1_555 yes O4 CL1 O7 109.5(5) 1_555 1_555 1_555 yes O5 CL1 O6 110.2(5) 1_555 1_555 1_555 yes O5 CL1 O7 112.2(5) 1_555 1_555 1_555 yes O6 CL1 O7 108.0(4) 1_555 1_555 1_555 yes O8 CL2 O9 108.2(4) 1_555 1_555 1_555 yes O8 CL2 O10 111.0(4) 1_555 1_555 1_555 yes O8 CL2 O11 111.9(5) 1_555 1_555 1_555 yes O9 CL2 O10 108.8(4) 1_555 1_555 1_555 yes O9 CL2 O11 106.7(5) 1_555 1_555 1_555 yes O10 CL2 O11 110.0(5) 1_555 1_555 1_555 yes PB1 O1 CO1 100.2(2) 1_555 1_555 1_555 yes PB1 O1 C5 126.9(4) 1_555 1_555 1_555 yes CO1 O1 C5 127.2(4) 1_555 1_555 1_555 yes PB1 O2 CO1 97.6(2) 1_555 1_555 1_555 yes PB1 O2 C18 121.6(4) 1_555 1_555 1_555 yes CO1 O2 C18 126.2(4) 1_555 1_555 1_555 yes CO1 O3 C25 129.5(5) 1_555 1_555 1_555 yes PB1 O4 CL1 107.0(3) 1_555 1_555 1_555 yes PB1 O8 CL2 108.9(3) 1_555 1_555 1_555 yes CO1 N1 C8 127.2(5) 1_555 1_555 1_555 yes CO1 N1 C9 112.0(4) 1_555 1_555 1_555 yes C8 N1 C9 120.8(6) 1_555 1_555 1_555 yes CO1 N2 C10 113.8(4) 1_555 1_555 1_555 yes CO1 N2 C11 126.7(5) 1_555 1_555 1_555 yes C10 N2 C11 119.4(6) 1_555 1_555 1_555 yes PB1 N3 C19 124.0(5) 1_555 1_555 1_555 yes PB1 N3 C20 113.7(4) 1_555 1_555 1_555 yes C19 N3 C20 117.2(6) 1_555 1_555 1_555 yes PB1 N4 C21 111.8(4) 1_555 1_555 1_555 yes PB1 N4 C22 109.5(4) 1_555 1_555 1_555 yes PB1 N4 H22 108.3(4) 1_555 1_555 1_555 no C21 N4 C22 113.9(6) 1_555 1_555 1_555 yes C21 N4 H22 107.4(6) 1_555 1_555 1_555 no C22 N4 H22 105.6(6) 1_555 1_555 1_555 no PB1 N5 C23 115.1(4) 1_555 1_555 1_555 yes PB1 N5 C24 126.9(4) 1_555 1_555 1_555 yes C23 N5 C24 114.9(6) 1_555 1_555 1_555 yes C2 C1 H1 110.2(7) 1_555 1_555 1_555 no C2 C1 H2 109.7(7) 1_555 1_555 1_555 no C2 C1 H3 108.9(8) 1_555 1_555 1_555 no H1 C1 H2 109.1(8) 1_555 1_555 1_555 no H1 C1 H3 110.8(8) 1_555 1_555 1_555 no H2 C1 H3 108.0(8) 1_555 1_555 1_555 no C1 C2 C3 122.1(7) 1_555 1_555 1_555 yes C1 C2 C7 121.8(7) 1_555 1_555 1_555 yes C3 C2 C7 116.1(7) 1_555 1_555 1_555 yes C2 C3 C4 123.2(7) 1_555 1_555 1_555 yes C2 C3 H4 114.2(7) 1_555 1_555 1_555 no C4 C3 H4 122.5(8) 1_555 1_555 1_555 no C3 C4 C5 120.3(7) 1_555 1_555 1_555 yes C3 C4 C8 117.4(6) 1_555 1_555 1_555 yes C5 C4 C8 122.3(6) 1_555 1_555 1_555 yes O1 C5 C4 123.6(7) 1_555 1_555 1_555 yes O1 C5 C6 119.9(6) 1_555 1_555 1_555 yes C4 C5 C6 116.5(6) 1_555 1_555 1_555 yes C5 C6 C7 119.5(6) 1_555 1_555 1_555 yes C5 C6 C24 126.4(6) 1_555 1_555 1_555 yes C7 C6 C24 114.1(7) 1_555 1_555 1_555 yes C2 C7 C6 124.3(7) 1_555 1_555 1_555 yes C2 C7 H5 116.8(7) 1_555 1_555 1_555 no C6 C7 H5 118.9(7) 1_555 1_555 1_555 no N1 C8 C4 125.5(6) 1_555 1_555 1_555 yes N1 C8 H6 117.4(7) 1_555 1_555 1_555 no C4 C8 H6 117.1(7) 1_555 1_555 1_555 no N1 C9 C10 107.8(6) 1_555 1_555 1_555 yes N1 C9 H7 111.2(6) 1_555 1_555 1_555 no N1 C9 H8 111.5(7) 1_555 1_555 1_555 no C10 C9 H7 109.6(7) 1_555 1_555 1_555 no C10 C9 H8 108.9(7) 1_555 1_555 1_555 no H7 C9 H8 107.8(7) 1_555 1_555 1_555 no N2 C10 C9 105.9(6) 1_555 1_555 1_555 yes N2 C10 H9 112.9(7) 1_555 1_555 1_555 no N2 C10 H10 109.8(6) 1_555 1_555 1_555 no C9 C10 H9 111.8(7) 1_555 1_555 1_555 no C9 C10 H10 108.6(6) 1_555 1_555 1_555 no H9 C10 H10 107.8(7) 1_555 1_555 1_555 no N2 C11 C12 125.2(6) 1_555 1_555 1_555 yes N2 C11 H11 119.8(7) 1_555 1_555 1_555 no C12 C11 H11 115.1(7) 1_555 1_555 1_555 no C11 C12 C13 116.5(7) 1_555 1_555 1_555 yes C11 C12 C18 122.0(6) 1_555 1_555 1_555 yes C13 C12 C18 121.4(7) 1_555 1_555 1_555 yes C12 C13 C14 122.5(7) 1_555 1_555 1_555 yes C12 C13 H12 120.5(7) 1_555 1_555 1_555 no C14 C13 H12 117.1(8) 1_555 1_555 1_555 no C13 C14 C15 121.6(7) 1_555 1_555 1_555 yes C13 C14 C16 116.6(7) 1_555 1_555 1_555 yes C15 C14 C16 121.7(7) 1_555 1_555 1_555 yes C14 C15 H13 108.2(7) 1_555 1_555 1_555 no C14 C15 H14 108.8(7) 1_555 1_555 1_555 no C14 C15 H15 107.1(7) 1_555 1_555 1_555 no H13 C15 H14 111.7(8) 1_555 1_555 1_555 no H13 C15 H15 110.1(8) 1_555 1_555 1_555 no H14 C15 H15 110.8(8) 1_555 1_555 1_555 no C14 C16 C17 123.2(7) 1_555 1_555 1_555 yes C14 C16 H16 115.3(7) 1_555 1_555 1_555 no C17 C16 H16 121.5(8) 1_555 1_555 1_555 no C16 C17 C18 120.3(7) 1_555 1_555 1_555 yes C16 C17 C19 115.9(6) 1_555 1_555 1_555 yes C18 C17 C19 123.8(7) 1_555 1_555 1_555 yes O2 C18 C12 123.5(6) 1_555 1_555 1_555 yes O2 C18 C17 120.7(6) 1_555 1_555 1_555 yes C12 C18 C17 115.9(6) 1_555 1_555 1_555 yes N3 C19 C17 130.2(6) 1_555 1_555 1_555 yes N3 C19 H17 115.5(7) 1_555 1_555 1_555 no C17 C19 H17 114.3(7) 1_555 1_555 1_555 no N3 C20 C21 110.5(6) 1_555 1_555 1_555 yes N3 C20 H18 109.4(6) 1_555 1_555 1_555 no N3 C20 H19 108.5(6) 1_555 1_555 1_555 no C21 C20 H18 109.8(7) 1_555 1_555 1_555 no C21 C20 H19 109.7(7) 1_555 1_555 1_555 no H18 C20 H19 108.9(7) 1_555 1_555 1_555 no N4 C21 C20 114.1(6) 1_555 1_555 1_555 yes N4 C21 H20 107.5(7) 1_555 1_555 1_555 no N4 C21 H21 107.1(7) 1_555 1_555 1_555 no C20 C21 H20 109.8(8) 1_555 1_555 1_555 no C20 C21 H21 109.3(8) 1_555 1_555 1_555 no H20 C21 H21 109.0(7) 1_555 1_555 1_555 no N4 C22 C23 112.6(6) 1_555 1_555 1_555 yes N4 C22 H23 110.0(7) 1_555 1_555 1_555 no N4 C22 H24 111.2(7) 1_555 1_555 1_555 no C23 C22 H23 106.0(7) 1_555 1_555 1_555 no C23 C22 H24 107.9(7) 1_555 1_555 1_555 no H23 C22 H24 108.9(7) 1_555 1_555 1_555 no N5 C23 C22 110.1(6) 1_555 1_555 1_555 yes N5 C23 H25 110.6(7) 1_555 1_555 1_555 no N5 C23 H26 107.4(6) 1_555 1_555 1_555 no C22 C23 H25 113.1(7) 1_555 1_555 1_555 no C22 C23 H26 109.4(7) 1_555 1_555 1_555 no H25 C23 H26 105.9(7) 1_555 1_555 1_555 no N5 C24 C6 129.4(6) 1_555 1_555 1_555 yes N5 C24 H27 112.9(6) 1_555 1_555 1_555 no C6 C24 H27 117.7(6) 1_555 1_555 1_555 no O3 C25 H28 109.2(8) 1_555 1_555 1_555 no O3 C25 H29 118.4(9) 1_555 1_555 1_555 no O3 C25 H30 107.1(8) 1_555 1_555 1_555 no H28 C25 H29 112.3(10) 1_555 1_555 1_555 no H28 C25 H30 98.4(8) 1_555 1_555 1_555 no H29 C25 H30 109.4(9) 1_555 1_555 1_555 no O12 C26 H31 109(1) 1_555 1_555 1_555 no O12 C26 H32 106(1) 1_555 1_555 1_555 no O12 C26 H33 108(1) 1_555 1_555 1_555 no H31 C26 H32 113(1) 1_555 1_555 1_555 no H31 C26 H33 113(1) 1_555 1_555 1_555 no H32 C26 H33 105(1) 1_555 1_555 1_555 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 PB1 O1 2.589(4) 1_555 1_555 ? PB1 O2 2.660(4) 1_555 1_555 ? PB1 O4 3.088(6) 1_555 1_555 ? PB1 O8 2.944(6) 1_555 1_555 ? PB1 N3 2.528(5) 1_555 1_555 ? PB1 N4 2.575(5) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_[Co2(L1)) #------------------------------------------------------------------------------ _audit_creation_date 'Thu Feb 25 17:37:30 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 816.38 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H33 Cl2 Co2 N7 O10 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 10.800(2) _cell_length_b 36.598(5) _cell_length_c 9.393(3) _cell_angle_alpha 89 _cell_angle_beta 112.17(2) _cell_angle_gamma 90 _cell_volume 3438(1) _cell_formula_units_Z 4 _cell_measurement_temperature 288.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _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 _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.000 _exptl_crystal_size_mid 0.000 _exptl_crystal_size_min 0.000 _exptl_crystal_density_diffrn 1.577 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1672.00 _exptl_absorpt_coefficient_mu 1.185 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 288.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device 'Rigaku RAXISIV' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 4494 _reflns_number_total 4494 _reflns_number_observed 2465 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.155 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ 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 0 112 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 132 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 28 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 40 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 8 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Co 0 8 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Co1 0.3410(1) -0.11175(3) 1.0915(1) 0.0457(3) Uani d . 1.00 . Co2 0.0549(1) -0.14289(3) 0.8749(1) 0.0466(3) Uani d . 1.00 . Cl1 -0.0519(2) -0.17514(6) 0.2717(3) 0.0673(8) Uani d . 1.00 . Cl2 0.4685(4) -0.05287(9) 0.7090(5) 0.109(1) Uani d . 1.00 . O1 0.2707(5) -0.1533(1) 0.9720(6) 0.047(2) Uani d . 1.00 . O2 0.1558(5) -0.1007(1) 1.0389(6) 0.049(2) Uani d . 1.00 . O3 -0.1442(8) -0.2006(2) 0.1807(9) 0.118(3) Uani d . 1.00 . O4 0.0420(10) -0.1657(3) 0.203(1) 0.170(5) Uani d . 1.00 . O5 -0.1156(8) -0.1430(2) 0.287(1) 0.152(4) Uani d . 1.00 . O6 0.0233(7) -0.1891(2) 0.4186(8) 0.105(3) Uani d . 1.00 . O7 0.427(1) -0.0825(4) 0.752(2) 0.290(7) Uani d . 1.00 . O8 0.516(2) -0.0667(6) 0.607(2) 0.39(1) Uani d . 1.00 . O9 0.3805(9) -0.0269(2) 0.629(1) 0.174(4) Uani d . 1.00 . O10 0.5784(9) -0.0400(2) 0.826(1) 0.167(4) Uani d . 1.00 . N1 0.5161(6) -0.1187(2) 1.1016(8) 0.052(2) Uani d . 1.00 . N2 0.4044(7) -0.0689(2) 1.1951(9) 0.068(3) Uani d . 1.00 . N3 -0.1196(7) -0.1190(2) 0.8701(9) 0.061(2) Uani d . 1.00 . N4 -0.1234(7) -0.1684(2) 0.6457(8) 0.058(2) Uani d . 1.00 . N5 0.0584(7) -0.1992(2) 0.8864(8) 0.054(2) Uani d . 1.00 . N6 0.3630(7) -0.1399(2) 1.3034(10) 0.067(3) Uani d . 1.00 . N7 0.0937(7) -0.1169(2) 0.6998(9) 0.058(2) Uani d . 1.00 . C1 0.5544(9) -0.2668(2) 0.809(1) 0.067(3) Uani d . 1.00 . C2 0.4814(8) -0.2376(2) 0.8590(9) 0.049(3) Uani d . 1.00 . C3 0.5449(8) -0.2056(2) 0.9274(9) 0.051(3) Uani d . 1.00 . C4 0.4797(8) -0.1766(2) 0.9721(9) 0.045(2) Uani d . 1.00 . C5 0.3415(8) -0.1800(2) 0.9439(8) 0.043(2) Uani d . 1.00 . C6 0.2787(8) -0.2137(2) 0.8849(9) 0.046(3) Uani d . 1.00 . C7 0.3492(9) -0.2412(2) 0.8438(9) 0.055(3) Uani d . 1.00 . C8 0.5583(8) -0.1456(2) 1.0458(10) 0.051(3) Uani d . 1.00 . C9 0.6050(9) -0.0879(2) 1.174(1) 0.080(4) Uani d . 1.00 . C10 0.553(1) -0.0660(3) 1.263(2) 0.124(5) Uani d . 1.00 . C11 0.335(1) -0.0437(2) 1.226(1) 0.068(3) Uani d . 1.00 . C12 0.1927(9) -0.0442(2) 1.1822(10) 0.053(3) Uani d . 1.00 . C13 0.138(1) -0.0150(2) 1.235(1) 0.065(3) Uani d . 1.00 . C14 0.004(1) -0.0110(2) 1.199(1) 0.066(3) Uani d . 1.00 . C15 -0.053(1) 0.0202(2) 1.263(1) 0.095(4) Uani d . 1.00 . C16 -0.0792(10) -0.0368(2) 1.106(1) 0.068(3) Uani d . 1.00 . C17 -0.0309(9) -0.0674(2) 1.0474(10) 0.052(3) Uani d . 1.00 . C18 0.1083(8) -0.0715(2) 1.0861(9) 0.043(3) Uani d . 1.00 . C19 -0.1321(8) -0.0901(2) 0.944(1) 0.059(3) Uani d . 1.00 . C20 -0.2483(10) -0.1341(3) 0.763(1) 0.085(4) Uani d . 1.00 . C21 -0.2339(9) -0.1427(3) 0.615(1) 0.086(4) Uani d . 1.00 . C22 -0.1531(9) -0.2064(2) 0.680(1) 0.071(3) Uani d . 1.00 . C23 -0.0786(8) -0.2143(2) 0.850(1) 0.060(3) Uani d . 1.00 . C24 0.1442(9) -0.2213(2) 0.8717(9) 0.056(3) Uani d . 1.00 . C25 0.3616(9) -0.1524(2) 1.412(1) 0.057(3) Uani d . 1.00 . C26 0.361(1) -0.1674(3) 1.555(1) 0.089(4) Uani d . 1.00 . C27 0.1065(8) -0.1030(2) 0.598(1) 0.053(3) Uani d . 1.00 . C28 0.121(1) -0.0849(2) 0.469(1) 0.077(3) Uani d . 1.00 . H1 0.6286 -0.2750 0.8947 0.0795 Uiso calc . 1.00 . H2 0.4951 -0.2867 0.7659 0.0795 Uiso calc . 1.00 . H3 0.5839 -0.2571 0.7334 0.0795 Uiso calc . 1.00 . H4 0.6373 -0.2028 0.9458 0.0601 Uiso calc . 1.00 . H5 0.3039 -0.2633 0.8021 0.0636 Uiso calc . 1.00 . H6 0.6488 -0.1450 1.0535 0.0604 Uiso calc . 1.00 . H7 0.6891 -0.0973 1.2375 0.0954 Uiso calc . 1.00 . H8 0.6140 -0.0733 1.0946 0.0954 Uiso calc . 1.00 . H9 0.5795 -0.0414 1.2609 0.1423 Uiso calc . 1.00 . H10 0.5859 -0.0747 1.3659 0.1423 Uiso calc . 1.00 . H11 0.3818 -0.0231 1.2812 0.0795 Uiso calc . 1.00 . H12 0.1972 0.0031 1.2966 0.0762 Uiso calc . 1.00 . H13 0.0178 0.0358 1.3240 0.1090 Uiso calc . 1.00 . H14 -0.1141 0.0338 1.1802 0.1090 Uiso calc . 1.00 . H15 -0.0977 0.0106 1.3245 0.1090 Uiso calc . 1.00 . H16 -0.1728 -0.0344 1.0793 0.0797 Uiso calc . 1.00 . H17 -0.2217 -0.0831 0.9259 0.0700 Uiso calc . 1.00 . H18 -0.2702 -0.1556 0.8049 0.1017 Uiso calc . 1.00 . H19 -0.3178 -0.1166 0.7445 0.1017 Uiso calc . 1.00 . H20 -0.2152 -0.1211 0.5718 0.1017 Uiso calc . 1.00 . H21 -0.3127 -0.1538 0.5465 0.1017 Uiso calc . 1.00 . H22 -0.2461 -0.2083 0.6550 0.0845 Uiso calc . 1.00 . H23 -0.1259 -0.2231 0.6204 0.0845 Uiso calc . 1.00 . H24 -0.0749 -0.2399 0.8678 0.0701 Uiso calc . 1.00 . H25 -0.1207 -0.2026 0.9095 0.0701 Uiso calc . 1.00 . H26 0.1152 -0.2460 0.8490 0.0646 Uiso calc . 1.00 . H27 0.4388 -0.1598 1.6376 0.1044 Uiso calc . 1.00 . H28 0.2837 -0.1593 1.5701 0.1044 Uiso calc . 1.00 . H29 0.3599 -0.1935 1.5487 0.1044 Uiso calc . 1.00 . H30 0.1345 -0.1027 0.4022 0.0897 Uiso calc . 1.00 . H31 0.0433 -0.0711 0.4150 0.0897 Uiso calc . 1.00 . H32 0.1966 -0.0691 0.5055 0.0897 Uiso calc . 1.00 . H33 -0.0939 -0.1686 0.5587 0.0691 Uiso calc . 1.00 . 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 Co1 0.0556(7) 0.0373(6) 0.0442(7) -0.0005(5) 0.0187(6) -0.0005(5) Co2 0.0525(7) 0.0438(6) 0.0466(7) 0.0009(5) 0.0221(6) 0.0009(5) Cl1 0.073(2) 0.066(1) 0.057(2) 0.001(1) 0.018(1) -0.003(1) Cl2 0.112(3) 0.071(2) 0.105(3) 0.003(2) -0.003(2) 0.002(2) O1 0.055(3) 0.035(3) 0.049(4) 0.006(3) 0.018(3) 0.003(2) O2 0.065(4) 0.038(3) 0.048(4) 0.005(3) 0.027(3) 0.001(2) O3 0.119(6) 0.100(5) 0.102(6) -0.039(5) 0.005(5) -0.023(5) O4 0.158(9) 0.25(1) 0.138(9) -0.054(9) 0.101(8) 0.000(8) O5 0.124(7) 0.100(6) 0.175(9) 0.048(5) -0.010(7) -0.026(6) O6 0.111(6) 0.121(6) 0.066(5) 0.024(5) 0.015(5) 0.001(4) O7 0.25(1) 0.19(1) 0.26(2) -0.14(1) -0.10(1) 0.14(1) O8 0.56(4) 0.43(3) 0.17(2) 0.33(3) 0.11(2) 0.03(2) O9 0.140(8) 0.088(6) 0.21(1) 0.005(5) -0.033(8) 0.017(6) O10 0.133(7) 0.137(7) 0.150(9) -0.048(6) -0.040(7) 0.022(6) N1 0.059(4) 0.044(4) 0.049(4) -0.006(4) 0.016(4) -0.002(3) N2 0.063(5) 0.049(4) 0.095(7) -0.007(4) 0.032(5) -0.017(4) N3 0.061(5) 0.058(5) 0.064(5) -0.008(4) 0.024(4) -0.007(4) N4 0.060(5) 0.069(5) 0.050(5) -0.008(4) 0.025(4) -0.005(4) N5 0.060(4) 0.056(4) 0.049(5) -0.006(4) 0.022(4) -0.005(4) N6 0.063(5) 0.074(5) 0.060(5) -0.006(4) 0.019(5) 0.001(5) N7 0.061(5) 0.052(4) 0.059(5) 0.001(4) 0.020(4) 0.004(4) C1 0.079(6) 0.067(6) 0.054(6) 0.006(5) 0.024(5) -0.014(5) C2 0.054(5) 0.050(5) 0.046(5) 0.005(5) 0.022(4) 0.000(4) C3 0.055(5) 0.063(5) 0.038(5) 0.005(5) 0.021(4) 0.005(4) C4 0.055(5) 0.045(5) 0.033(5) -0.001(4) 0.015(4) 0.004(4) C5 0.059(5) 0.036(4) 0.031(5) -0.004(4) 0.015(4) 0.002(3) C6 0.051(5) 0.043(5) 0.047(5) 0.001(4) 0.024(4) -0.001(4) C7 0.073(6) 0.042(5) 0.044(5) 0.002(5) 0.017(5) -0.004(4) C8 0.053(5) 0.052(5) 0.053(6) -0.004(4) 0.025(4) 0.001(4) C9 0.070(7) 0.063(6) 0.100(9) -0.015(5) 0.024(6) -0.026(6) C10 0.083(8) 0.091(8) 0.20(1) -0.030(7) 0.051(9) -0.081(9) C11 0.088(8) 0.042(5) 0.080(8) -0.005(5) 0.039(6) -0.003(5) C12 0.076(7) 0.040(5) 0.050(6) 0.003(5) 0.032(5) 0.001(4) C13 0.104(8) 0.044(5) 0.054(6) 0.007(5) 0.036(6) 0.006(4) C14 0.107(8) 0.047(5) 0.057(7) 0.017(6) 0.044(6) 0.011(5) C15 0.15(1) 0.056(6) 0.112(9) 0.034(6) 0.086(9) 0.007(6) C16 0.089(7) 0.058(6) 0.066(7) 0.023(5) 0.040(6) 0.009(5) C17 0.070(6) 0.047(5) 0.051(6) 0.012(5) 0.037(5) 0.011(4) C18 0.060(6) 0.038(4) 0.045(5) 0.006(4) 0.035(5) 0.011(4) C19 0.061(6) 0.063(6) 0.065(7) 0.002(5) 0.039(5) 0.006(5) C20 0.059(6) 0.085(7) 0.109(10) -0.001(6) 0.030(6) -0.019(7) C21 0.056(6) 0.098(8) 0.086(9) 0.006(6) 0.005(6) -0.004(7) C22 0.062(6) 0.077(6) 0.069(7) -0.012(5) 0.019(5) -0.017(5) C23 0.057(5) 0.066(6) 0.068(7) -0.012(5) 0.037(5) 0.000(5) C24 0.070(6) 0.046(5) 0.048(6) -0.010(5) 0.019(5) 0.000(4) C25 0.063(6) 0.060(6) 0.047(6) 0.002(5) 0.019(5) -0.004(5) C26 0.117(9) 0.097(8) 0.059(7) 0.012(7) 0.040(7) 0.023(6) C27 0.058(6) 0.053(5) 0.050(6) 0.000(4) 0.022(5) -0.005(5) C28 0.108(8) 0.073(6) 0.056(6) -0.015(6) 0.040(6) 0.010(5) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0029(5) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2465 _refine_ls_number_parameters 443 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0477 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0599 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.051 _refine_ls_shift/esd_max 0.0987 _refine_ls_shift/esd_mean 0.0042 _refine_diff_density_min -0.40 _refine_diff_density_max 0.45 #------------------------------------------------------------------------------ _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 CO1 O1 1.873(5) 1_555 1_555 yes CO1 O2 1.914(5) 1_555 1_555 yes CO1 N1 1.875(7) 1_555 1_555 yes CO1 N2 1.838(7) 1_555 1_555 yes CO1 N6 2.174(9) 1_555 1_555 yes CO2 O1 2.193(5) 1_555 1_555 yes CO2 O2 2.163(5) 1_555 1_555 yes CO2 N3 2.063(7) 1_555 1_555 yes CO2 N4 2.466(7) 1_555 1_555 yes CO2 N5 2.063(7) 1_555 1_555 yes CO2 N7 2.074(8) 1_555 1_555 yes CL1 O3 1.395(6) 1_555 1_555 yes CL1 O4 1.435(9) 1_555 1_555 yes CL1 O5 1.396(7) 1_555 1_555 yes CL1 O6 1.406(7) 1_555 1_555 yes CL2 O7 1.294(10) 1_555 1_555 yes CL2 O8 1.34(2) 1_555 1_555 yes CL2 O9 1.352(8) 1_555 1_555 yes CL2 O10 1.363(8) 1_555 1_555 yes O1 C5 1.326(9) 1_555 1_555 yes O2 C18 1.331(8) 1_555 1_555 yes N1 C8 1.277(10) 1_555 1_555 yes N1 C9 1.469(9) 1_555 1_555 yes N2 C10 1.49(1) 1_555 1_555 yes N2 C11 1.29(1) 1_555 1_555 yes N3 C19 1.30(1) 1_555 1_555 yes N3 C20 1.48(1) 1_555 1_555 yes N4 C21 1.46(1) 1_555 1_555 yes N4 C22 1.49(1) 1_555 1_555 yes N5 C23 1.493(10) 1_555 1_555 yes N5 C24 1.28(1) 1_555 1_555 yes N6 C25 1.12(1) 1_555 1_555 yes N7 C27 1.14(1) 1_555 1_555 yes C1 C2 1.50(1) 1_555 1_555 yes C2 C3 1.39(1) 1_555 1_555 yes C2 C7 1.39(1) 1_555 1_555 yes C3 C4 1.42(1) 1_555 1_555 yes C4 C5 1.42(1) 1_555 1_555 yes C4 C8 1.429(10) 1_555 1_555 yes C5 C6 1.416(10) 1_555 1_555 yes C6 C7 1.40(1) 1_555 1_555 yes C6 C24 1.44(1) 1_555 1_555 yes C9 C10 1.42(1) 1_555 1_555 yes C11 C12 1.44(1) 1_555 1_555 yes C12 C13 1.40(1) 1_555 1_555 yes C12 C18 1.42(1) 1_555 1_555 yes C13 C14 1.36(1) 1_555 1_555 yes C14 C15 1.52(1) 1_555 1_555 yes C14 C16 1.37(1) 1_555 1_555 yes C16 C17 1.43(1) 1_555 1_555 yes C17 C18 1.42(1) 1_555 1_555 yes C17 C19 1.42(1) 1_555 1_555 yes C20 C21 1.49(2) 1_555 1_555 yes C22 C23 1.52(1) 1_555 1_555 yes C25 C26 1.45(1) 1_555 1_555 yes C27 C28 1.44(1) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 CO1 O2 82.5(2) 1_555 1_555 1_555 yes O1 CO1 N1 95.3(3) 1_555 1_555 1_555 yes O1 CO1 N2 175.6(3) 1_555 1_555 1_555 yes O1 CO1 N6 92.4(2) 1_555 1_555 1_555 yes O2 CO1 N1 167.9(3) 1_555 1_555 1_555 yes O2 CO1 N2 95.8(3) 1_555 1_555 1_555 yes O2 CO1 N6 94.6(3) 1_555 1_555 1_555 yes N1 CO1 N2 85.5(3) 1_555 1_555 1_555 yes N1 CO1 N6 97.4(3) 1_555 1_555 1_555 yes N2 CO1 N6 91.7(3) 1_555 1_555 1_555 yes O1 CO2 O2 70.0(2) 1_555 1_555 1_555 yes O1 CO2 N3 154.4(2) 1_555 1_555 1_555 yes O1 CO2 N4 130.9(2) 1_555 1_555 1_555 yes O1 CO2 N5 78.9(2) 1_555 1_555 1_555 yes O1 CO2 N7 84.8(2) 1_555 1_555 1_555 yes O2 CO2 N3 85.6(2) 1_555 1_555 1_555 yes O2 CO2 N4 155.4(2) 1_555 1_555 1_555 yes O2 CO2 N5 133.0(2) 1_555 1_555 1_555 yes O2 CO2 N7 92.2(2) 1_555 1_555 1_555 yes N3 CO2 N4 74.7(3) 1_555 1_555 1_555 yes N3 CO2 N5 115.1(3) 1_555 1_555 1_555 yes N3 CO2 N7 104.1(3) 1_555 1_555 1_555 yes N4 CO2 N5 70.2(2) 1_555 1_555 1_555 yes N4 CO2 N7 78.8(2) 1_555 1_555 1_555 yes N5 CO2 N7 119.6(3) 1_555 1_555 1_555 yes O3 CL1 O4 110.3(6) 1_555 1_555 1_555 yes O3 CL1 O5 111.0(5) 1_555 1_555 1_555 yes O3 CL1 O6 112.0(5) 1_555 1_555 1_555 yes O4 CL1 O5 107.6(6) 1_555 1_555 1_555 yes O4 CL1 O6 106.5(6) 1_555 1_555 1_555 yes O5 CL1 O6 109.2(6) 1_555 1_555 1_555 yes O7 CL2 O8 99(1) 1_555 1_555 1_555 yes O7 CL2 O9 120.4(9) 1_555 1_555 1_555 yes O7 CL2 O10 109.8(7) 1_555 1_555 1_555 yes O8 CL2 O9 104.3(9) 1_555 1_555 1_555 yes O8 CL2 O10 104(1) 1_555 1_555 1_555 yes O9 CL2 O10 114.9(6) 1_555 1_555 1_555 yes CO1 O1 CO2 103.5(2) 1_555 1_555 1_555 yes CO1 O1 C5 125.7(5) 1_555 1_555 1_555 yes CO2 O1 C5 130.3(4) 1_555 1_555 1_555 yes CO1 O2 CO2 103.3(2) 1_555 1_555 1_555 yes CO1 O2 C18 125.4(5) 1_555 1_555 1_555 yes CO2 O2 C18 131.0(5) 1_555 1_555 1_555 yes CO1 N1 C8 126.4(5) 1_555 1_555 1_555 yes CO1 N1 C9 113.0(5) 1_555 1_555 1_555 yes C8 N1 C9 120.4(7) 1_555 1_555 1_555 yes CO1 N2 C10 114.4(6) 1_555 1_555 1_555 yes CO1 N2 C11 126.8(6) 1_555 1_555 1_555 yes C10 N2 C11 118.5(8) 1_555 1_555 1_555 yes CO2 N3 C19 127.7(6) 1_555 1_555 1_555 yes CO2 N3 C20 118.1(6) 1_555 1_555 1_555 yes C19 N3 C20 114.1(8) 1_555 1_555 1_555 yes CO2 N4 C21 103.9(5) 1_555 1_555 1_555 yes CO2 N4 C22 109.1(5) 1_555 1_555 1_555 yes CO2 N4 H33 109.7(5) 1_555 1_555 1_555 no C21 N4 C22 114.7(8) 1_555 1_555 1_555 yes C21 N4 H33 109.6(8) 1_555 1_555 1_555 no C22 N4 H33 109.6(7) 1_555 1_555 1_555 no CO2 N5 C23 111.1(5) 1_555 1_555 1_555 yes CO2 N5 C24 128.9(6) 1_555 1_555 1_555 yes C23 N5 C24 116.0(7) 1_555 1_555 1_555 yes CO1 N6 C25 172.1(9) 1_555 1_555 1_555 yes CO2 N7 C27 175.5(7) 1_555 1_555 1_555 yes C2 C1 H1 109.8(8) 1_555 1_555 1_555 no C2 C1 H2 109.2(8) 1_555 1_555 1_555 no C2 C1 H3 109.2(8) 1_555 1_555 1_555 no H1 C1 H2 109.8(9) 1_555 1_555 1_555 no H1 C1 H3 109.8(9) 1_555 1_555 1_555 no H2 C1 H3 109.1(9) 1_555 1_555 1_555 no C1 C2 C3 121.2(7) 1_555 1_555 1_555 yes C1 C2 C7 122.6(7) 1_555 1_555 1_555 yes C3 C2 C7 116.1(7) 1_555 1_555 1_555 yes C2 C3 C4 123.6(7) 1_555 1_555 1_555 yes C2 C3 H4 118.4(8) 1_555 1_555 1_555 no C4 C3 H4 118.0(8) 1_555 1_555 1_555 no C3 C4 C5 118.8(7) 1_555 1_555 1_555 yes C3 C4 C8 117.8(7) 1_555 1_555 1_555 yes C5 C4 C8 123.4(7) 1_555 1_555 1_555 yes O1 C5 C4 122.8(6) 1_555 1_555 1_555 yes O1 C5 C6 119.5(7) 1_555 1_555 1_555 yes C4 C5 C6 117.7(7) 1_555 1_555 1_555 yes C5 C6 C7 120.2(8) 1_555 1_555 1_555 yes C5 C6 C24 121.4(7) 1_555 1_555 1_555 yes C7 C6 C24 118.3(7) 1_555 1_555 1_555 yes C2 C7 C6 123.2(7) 1_555 1_555 1_555 yes C2 C7 H5 118.3(8) 1_555 1_555 1_555 no C6 C7 H5 118.5(9) 1_555 1_555 1_555 no N1 C8 C4 124.8(7) 1_555 1_555 1_555 yes N1 C8 H6 117.7(8) 1_555 1_555 1_555 no C4 C8 H6 117.4(8) 1_555 1_555 1_555 no N1 C9 C10 111.7(8) 1_555 1_555 1_555 yes N1 C9 H7 108.6(7) 1_555 1_555 1_555 no N1 C9 H8 108.4(9) 1_555 1_555 1_555 no C10 C9 H7 109(1) 1_555 1_555 1_555 no C10 C9 H8 108.8(10) 1_555 1_555 1_555 no H7 C9 H8 110(1) 1_555 1_555 1_555 no N2 C10 C9 108.0(9) 1_555 1_555 1_555 yes N2 C10 H9 110(1) 1_555 1_555 1_555 no N2 C10 H10 109(1) 1_555 1_555 1_555 no C9 C10 H9 109(1) 1_555 1_555 1_555 no C9 C10 H10 109(1) 1_555 1_555 1_555 no H9 C10 H10 109(1) 1_555 1_555 1_555 no N2 C11 C12 125.3(8) 1_555 1_555 1_555 yes N2 C11 H11 117.4(10) 1_555 1_555 1_555 no C12 C11 H11 117.3(9) 1_555 1_555 1_555 no C11 C12 C13 116.1(8) 1_555 1_555 1_555 yes C11 C12 C18 123.5(7) 1_555 1_555 1_555 yes C13 C12 C18 120.3(8) 1_555 1_555 1_555 yes C12 C13 C14 123.1(9) 1_555 1_555 1_555 yes C12 C13 H12 117(1) 1_555 1_555 1_555 no C14 C13 H12 119.0(9) 1_555 1_555 1_555 no C13 C14 C15 122.1(10) 1_555 1_555 1_555 yes C13 C14 C16 117.5(8) 1_555 1_555 1_555 yes C15 C14 C16 120.4(10) 1_555 1_555 1_555 yes C14 C15 H13 109.6(10) 1_555 1_555 1_555 no C14 C15 H14 109.0(10) 1_555 1_555 1_555 no C14 C15 H15 109.8(8) 1_555 1_555 1_555 no H13 C15 H14 109.3(9) 1_555 1_555 1_555 no H13 C15 H15 109(1) 1_555 1_555 1_555 no H14 C15 H15 109(1) 1_555 1_555 1_555 no C14 C16 C17 122.7(9) 1_555 1_555 1_555 yes C14 C16 H16 118.8(9) 1_555 1_555 1_555 no C17 C16 H16 118.5(10) 1_555 1_555 1_555 no C16 C17 C18 119.4(8) 1_555 1_555 1_555 yes C16 C17 C19 115.0(8) 1_555 1_555 1_555 yes C18 C17 C19 125.5(7) 1_555 1_555 1_555 yes O2 C18 C12 122.7(7) 1_555 1_555 1_555 yes O2 C18 C17 120.3(7) 1_555 1_555 1_555 yes C12 C18 C17 116.9(7) 1_555 1_555 1_555 yes N3 C19 C17 129.2(8) 1_555 1_555 1_555 yes N3 C19 H17 115.2(9) 1_555 1_555 1_555 no C17 C19 H17 115.6(8) 1_555 1_555 1_555 no N3 C20 C21 108.2(9) 1_555 1_555 1_555 yes N3 C20 H18 110.1(10) 1_555 1_555 1_555 no N3 C20 H19 110.2(9) 1_555 1_555 1_555 no C21 C20 H18 110.1(9) 1_555 1_555 1_555 no C21 C20 H19 109(1) 1_555 1_555 1_555 no H18 C20 H19 109(1) 1_555 1_555 1_555 no N4 C21 C20 108.4(8) 1_555 1_555 1_555 yes N4 C21 H20 109(1) 1_555 1_555 1_555 no N4 C21 H21 108.5(9) 1_555 1_555 1_555 no C20 C21 H20 109(1) 1_555 1_555 1_555 no C20 C21 H21 109(1) 1_555 1_555 1_555 no H20 C21 H21 110(1) 1_555 1_555 1_555 no N4 C22 C23 109.3(7) 1_555 1_555 1_555 yes N4 C22 H22 108.2(8) 1_555 1_555 1_555 no N4 C22 H23 109.8(9) 1_555 1_555 1_555 no C23 C22 H22 109.6(10) 1_555 1_555 1_555 no C23 C22 H23 109.7(8) 1_555 1_555 1_555 no H22 C22 H23 110.2(8) 1_555 1_555 1_555 no N5 C23 C22 104.8(7) 1_555 1_555 1_555 yes N5 C23 H24 110.6(7) 1_555 1_555 1_555 no N5 C23 H25 110.7(8) 1_555 1_555 1_555 no C22 C23 H24 110.0(8) 1_555 1_555 1_555 no C22 C23 H25 110.7(8) 1_555 1_555 1_555 no H24 C23 H25 109.9(9) 1_555 1_555 1_555 no N5 C24 C6 128.3(7) 1_555 1_555 1_555 yes N5 C24 H26 115.8(9) 1_555 1_555 1_555 no C6 C24 H26 116.0(9) 1_555 1_555 1_555 no N6 C25 C26 178(1) 1_555 1_555 1_555 yes C25 C26 H27 109.6(10) 1_555 1_555 1_555 no C25 C26 H28 109.7(9) 1_555 1_555 1_555 no C25 C26 H29 109.0(10) 1_555 1_555 1_555 no H27 C26 H28 110(1) 1_555 1_555 1_555 no H27 C26 H29 109.1(9) 1_555 1_555 1_555 no H28 C26 H29 109(1) 1_555 1_555 1_555 no N7 C27 C28 179(1) 1_555 1_555 1_555 yes C27 C28 H30 109.5(8) 1_555 1_555 1_555 no C27 C28 H31 109.7(10) 1_555 1_555 1_555 no C27 C28 H32 109.4(9) 1_555 1_555 1_555 no H30 C28 H31 109.3(9) 1_555 1_555 1_555 no H30 C28 H32 109(1) 1_555 1_555 1_555 no H31 C28 H32 109.6(8) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_[Co2(L2) #------------------------------------------------------------------------------ _audit_creation_date 'Thu Feb 25 18:00:27 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SIR88 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 872.49 _chemical_formula_analytical ? _chemical_formula_sum 'C32 H41 Cl2 Co2 N7 O10 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.563(7) _cell_length_b 13.56(1) _cell_length_c 35.80(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 5702(5) _cell_formula_units_Z 6 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.5 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting hexgonal _symmetry_space_group_name_H-M 'P 65 ' _symmetry_Int_Tables_number 170 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,2/3+z -x+y,-x,1/3+z -x,-y,1/2+z y,-x+y,1/6+z x-y,x,5/6+z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2700.00 _exptl_absorpt_coefficient_mu 1.077 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.738 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.26 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 -6 2 1 -1 2 1 1 _diffrn_reflns_number 3915 _reflns_number_total 3466 _reflns_number_observed 2643 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_av_sigmaI/netI 0.000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.07837 _diffrn_orient_matrix_UB_12 0.02288 _diffrn_orient_matrix_UB_13 -0.00877 _diffrn_orient_matrix_UB_21 -0.02571 _diffrn_orient_matrix_UB_22 -0.08080 _diffrn_orient_matrix_UB_23 -0.00654 _diffrn_orient_matrix_UB_31 -0.02036 _diffrn_orient_matrix_UB_32 0.01284 _diffrn_orient_matrix_UB_33 -0.02551 #------------------------------------------------------------------------------ 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 0 192 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 246 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 60 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 42 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Co 0 12 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 12 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Co1 0.7179(1) 0.0787(1) 0.0760(7) 0.0427(3) Uani d . 1.00 . Co2 0.4724(1) 0.0339(1) 0.0948(7) 0.0457(4) Uani d . 1.00 . Cl1 0.8508(3) 0.0773(3) 0.4415(7) 0.0678(8) Uiso d . 1.00 . Cl2 0.6134(3) 0.0319(3) 0.7556(7) 0.0685(8) Uiso d . 1.00 . O1 0.6059(6) 0.0998(7) 0.0528(7) 0.050(2) Uani d . 1.00 . O2 0.5957(6) -0.0131(5) 0.1088(7) 0.046(2) Uani d . 1.00 . O3 0.828(1) 0.152(1) 0.4590(8) 0.127(5) Uiso d . 1.00 . O4 0.750(1) -0.014(1) 0.4260(8) 0.135(5) Uiso d . 1.00 . O5 0.938(1) 0.132(1) 0.4143(8) 0.116(4) Uiso d . 1.00 . O6 0.889(1) 0.031(1) 0.4692(8) 0.102(3) Uiso d . 1.00 . O7 0.512(2) -0.002(2) 0.7784(10) 0.197(8) Uiso d . 1.00 . O8 0.6648(10) 0.1397(10) 0.7406(7) 0.094(3) Uiso d . 1.00 . O9 0.571(2) -0.055(2) 0.7306(10) 0.179(7) Uiso d . 1.00 . O10 0.688(2) 0.025(2) 0.779(1) 0.23(1) Uiso d . 1.00 . N1 0.8375(7) 0.1951(7) 0.0499(7) 0.046(2) Uani d . 1.00 . N2 0.8298(7) 0.0647(8) 0.1010(7) 0.047(2) Uani d . 1.00 . N3 0.3753(7) -0.0817(8) 0.1361(7) 0.052(2) Uani d . 1.00 . N4 0.3384(7) 0.0800(8) 0.1066(8) 0.062(3) Uani d . 1.00 . N5 0.3773(7) -0.0092(7) 0.0460(7) 0.049(2) Uani d . 1.00 . N6 0.6701(10) -0.0794(10) 0.0418(8) 0.071(3) Uani d . 1.00 . N7 0.5796(8) 0.1960(9) 0.1194(7) 0.065(3) Uani d . 1.00 . C1 0.632(1) 0.263(1) -0.0943(8) 0.082(5) Uani d . 1.00 . C2 0.627(1) 0.213(1) -0.0555(8) 0.057(3) Uani d . 1.00 . C3 0.7250(9) 0.2463(8) -0.0354(8) 0.048(2) Uani d . 1.00 . C4 0.7178(8) 0.2018(8) 0.0004(7) 0.044(2) Uani d . 1.00 . C5 0.6157(8) 0.1348(9) 0.0183(7) 0.043(2) Uani d . 1.00 . C6 0.5140(8) 0.0992(9) -0.0032(7) 0.050(2) Uani d . 1.00 . C7 0.5221(10) 0.1391(10) -0.0393(8) 0.055(3) Uani d . 1.00 . C8 0.8278(8) 0.2400(9) 0.0197(7) 0.047(2) Uani d . 1.00 . C9 0.9474(9) 0.2442(9) 0.0707(7) 0.051(3) Uani d . 1.00 . C10 0.937(1) 0.313(1) 0.1033(8) 0.070(4) Uani d . 1.00 . C11 1.0508(9) 0.320(1) 0.0474(8) 0.059(3) Uani d . 1.00 . C12 0.9495(9) 0.1394(10) 0.0875(8) 0.055(3) Uani d . 1.00 . C13 1.039(1) 0.172(1) 0.1177(7) 0.072(4) Uani d . 1.00 . C14 0.974(1) 0.076(1) 0.0548(7) 0.069(4) Uani d . 1.00 . C15 0.8060(9) -0.018(1) 0.1236(7) 0.054(3) Uani d . 1.00 . C16 0.6942(9) -0.101(1) 0.1376(7) 0.053(3) Uani d . 1.00 . C17 0.685(1) -0.188(1) 0.1584(8) 0.063(3) Uani d . 1.00 . C18 0.583(1) -0.2721(10) 0.1744(8) 0.063(3) Uani d . 1.00 . C19 0.573(1) -0.374(1) 0.1942(8) 0.083(4) Uani d . 1.00 . C20 0.493(1) -0.2519(10) 0.1714(7) 0.058(3) Uani d . 1.00 . C21 0.4982(9) -0.1679(9) 0.1508(7) 0.050(3) Uani d . 1.00 . C22 0.5948(9) -0.0896(9) 0.1304(7) 0.046(2) Uani d . 1.00 . C23 0.3985(9) -0.1507(10) 0.1535(7) 0.053(3) Uani d . 1.00 . C24 0.274(1) -0.080(1) 0.1495(7) 0.062(3) Uani d . 1.00 . C25 0.297(1) 0.040(1) 0.1438(8) 0.077(3) Uani d . 1.00 . C26 0.2415(10) 0.028(1) 0.0776(8) 0.066(3) Uani d . 1.00 . C27 0.2538(9) -0.064(1) 0.0556(8) 0.064(3) Uani d . 1.00 . C28 0.4002(9) 0.028(1) 0.0115(8) 0.058(3) Uani d . 1.00 . C29 0.647(1) -0.172(1) 0.0428(8) 0.067(3) Uani d . 1.00 . C30 0.608(2) -0.287(1) 0.0467(9) 0.111(6) Uani d . 1.00 . C31 0.633(1) 0.290(1) 0.1246(8) 0.065(3) Uani d . 1.00 . C32 0.709(1) 0.416(1) 0.1325(9) 0.104(5) Uani d . 1.00 . H1 0.6705 0.3449 -0.0937 0.0909 Uiso calc . 1.00 . H2 0.6785 0.2441 -0.1109 0.0909 Uiso calc . 1.00 . H3 0.5605 0.2343 -0.1052 0.0909 Uiso calc . 1.00 . H4 0.7948 0.2956 -0.0452 0.0592 Uiso calc . 1.00 . H5 0.4525 0.1149 -0.0520 0.0627 Uiso calc . 1.00 . H6 0.8956 0.3022 0.0084 0.0586 Uiso calc . 1.00 . H7 1.0017 0.3467 0.1200 0.0837 Uiso calc . 1.00 . H8 0.9237 0.3727 0.0952 0.0837 Uiso calc . 1.00 . H9 0.8711 0.2644 0.1200 0.0837 Uiso calc . 1.00 . H10 1.1196 0.3452 0.0620 0.0724 Uiso calc . 1.00 . H11 1.0560 0.2764 0.0267 0.0724 Uiso calc . 1.00 . H12 1.0476 0.3821 0.0384 0.0724 Uiso calc . 1.00 . H13 1.0288 0.1022 0.1292 0.0737 Uiso calc . 1.00 . H14 1.1104 0.2180 0.1104 0.0737 Uiso calc . 1.00 . H15 1.0192 0.2088 0.1385 0.0737 Uiso calc . 1.00 . H16 0.9767 0.0150 0.0629 0.0811 Uiso calc . 1.00 . H17 0.9154 0.0559 0.0357 0.0811 Uiso calc . 1.00 . H18 1.0453 0.1310 0.0425 0.0811 Uiso calc . 1.00 . H19 0.8699 -0.0239 0.1336 0.0563 Uiso calc . 1.00 . H20 0.7509 -0.2015 0.1620 0.0661 Uiso calc . 1.00 . H21 0.5058 -0.4218 0.2030 0.0937 Uiso calc . 1.00 . H22 0.5982 -0.4133 0.1755 0.0937 Uiso calc . 1.00 . H23 0.6337 -0.3473 0.2130 0.0937 Uiso calc . 1.00 . H24 0.4245 -0.3068 0.1858 0.0692 Uiso calc . 1.00 . H25 0.3393 -0.2018 0.1716 0.0680 Uiso calc . 1.00 . H26 0.2085 -0.1278 0.1336 0.0699 Uiso calc . 1.00 . H27 0.2519 -0.1051 0.1746 0.0699 Uiso calc . 1.00 . H28 0.3576 0.0868 0.1632 0.0868 Uiso calc . 1.00 . H29 0.2337 0.0471 0.1507 0.0868 Uiso calc . 1.00 . H30 0.1679 -0.0116 0.0885 0.0847 Uiso calc . 1.00 . H31 0.2447 0.0808 0.0598 0.0847 Uiso calc . 1.00 . H32 0.2094 -0.0827 0.0325 0.0746 Uiso calc . 1.00 . H33 0.2291 -0.1300 0.0695 0.0746 Uiso calc . 1.00 . H34 0.3736 0.1641 0.1071 0.0746 Uiso calc . 1.00 . H35 0.3397 0.0130 -0.0040 0.0618 Uiso calc . 1.00 . H36 0.5256 -0.3343 0.0486 0.1122 Uiso calc . 1.00 . H37 0.6279 -0.3174 0.0244 0.1122 Uiso calc . 1.00 . H38 0.6401 -0.3045 0.0675 0.1122 Uiso calc . 1.00 . H39 0.7818 0.4378 0.1268 0.1210 Uiso calc . 1.00 . H40 0.6782 0.4547 0.1201 0.1210 Uiso calc . 1.00 . H41 0.7031 0.4270 0.1599 0.1210 Uiso calc . 1.00 . 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 Co1 0.0372(7) 0.0461(7) 0.0440(7) 0.0203(6) 0.0006(6) 0.0080(6) Co2 0.0384(7) 0.0433(7) 0.0533(7) 0.0189(6) 0.0020(6) 0.0031(6) O1 0.041(3) 0.066(4) 0.047(3) 0.029(3) -0.003(2) 0.017(3) O2 0.042(3) 0.042(4) 0.051(4) 0.019(3) 0.007(2) 0.015(3) N1 0.035(3) 0.053(5) 0.047(4) 0.019(3) 0.008(2) 0.010(3) N2 0.040(4) 0.061(5) 0.043(4) 0.029(4) -0.007(3) -0.001(3) N3 0.046(4) 0.051(5) 0.052(4) 0.019(4) 0.003(3) 0.002(3) N4 0.032(4) 0.045(5) 0.102(6) 0.014(4) 0.005(4) -0.001(5) N5 0.037(4) 0.044(4) 0.060(3) 0.015(4) -0.008(3) 0.001(3) N6 0.077(7) 0.070(5) 0.067(7) 0.038(6) -0.003(6) -0.007(6) N7 0.060(6) 0.056(4) 0.073(6) 0.025(4) -0.018(5) -0.027(4) C1 0.11(1) 0.12(1) 0.056(6) 0.09(1) 0.017(8) 0.032(8) C2 0.066(5) 0.064(7) 0.049(5) 0.039(5) 0.000(4) -0.009(4) C3 0.061(5) 0.037(5) 0.050(4) 0.027(5) 0.007(4) 0.004(4) C4 0.047(4) 0.041(5) 0.047(4) 0.024(4) -0.002(3) -0.007(4) C5 0.047(4) 0.045(5) 0.042(3) 0.027(4) -0.006(3) -0.007(3) C6 0.037(4) 0.056(6) 0.056(4) 0.022(4) -0.007(3) -0.006(4) C7 0.056(5) 0.062(6) 0.057(4) 0.038(5) -0.010(4) -0.001(5) C8 0.042(5) 0.047(5) 0.043(4) 0.016(4) 0.007(4) 0.003(4) C9 0.037(4) 0.054(6) 0.063(6) 0.024(4) -0.006(3) -0.004(4) C10 0.079(9) 0.055(7) 0.055(6) 0.017(6) -0.004(6) -0.008(5) C11 0.037(5) 0.057(6) 0.068(7) 0.011(5) -0.010(4) 0.013(5) C12 0.041(4) 0.061(6) 0.064(6) 0.025(5) -0.001(4) 0.012(4) C13 0.056(7) 0.097(10) 0.063(7) 0.038(7) -0.008(5) 0.016(7) C14 0.072(8) 0.11(1) 0.052(6) 0.061(8) 0.017(6) 0.016(6) C15 0.050(5) 0.081(7) 0.034(5) 0.035(5) 0.000(4) 0.009(4) C16 0.054(5) 0.069(6) 0.045(6) 0.039(5) 0.016(4) 0.013(4) C17 0.073(7) 0.065(7) 0.064(7) 0.045(6) 0.010(6) 0.020(5) C18 0.063(6) 0.052(6) 0.067(7) 0.024(5) -0.009(5) 0.001(5) C19 0.080(9) 0.051(7) 0.09(1) 0.015(7) 0.001(8) 0.030(7) C20 0.058(6) 0.060(6) 0.044(6) 0.020(5) -0.007(5) 0.007(4) C21 0.056(5) 0.050(5) 0.041(5) 0.026(4) 0.000(4) -0.008(3) C22 0.060(5) 0.047(5) 0.038(5) 0.031(4) -0.002(4) 0.000(3) C23 0.051(5) 0.059(6) 0.044(5) 0.024(5) -0.006(5) -0.002(4) C24 0.054(6) 0.080(7) 0.059(7) 0.038(6) 0.018(5) 0.006(6) C25 0.060(7) 0.072(7) 0.096(7) 0.031(7) 0.006(7) -0.021(6) C26 0.050(6) 0.072(7) 0.084(7) 0.037(6) 0.011(5) 0.021(5) C27 0.039(4) 0.084(8) 0.061(7) 0.025(6) 0.002(5) 0.010(5) C28 0.041(5) 0.073(8) 0.059(4) 0.026(5) 0.002(4) 0.004(5) C29 0.046(6) 0.068(5) 0.080(8) 0.022(6) 0.012(6) -0.007(7) C30 0.14(2) 0.074(6) 0.13(2) 0.06(1) -0.01(1) 0.00(1) C31 0.062(7) 0.055(4) 0.071(8) 0.023(5) -0.001(6) -0.012(6) C32 0.08(1) 0.054(5) 0.14(1) 0.001(7) -0.01(1) -0.011(8) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1' _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 2643 _refine_ls_number_parameters 429 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0833 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.1156 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 2.106 _refine_ls_shift/esd_max 0.8290 _refine_ls_shift/esd_mean 0.0080 _refine_diff_density_min -1.03 _refine_diff_density_max 1.13 #------------------------------------------------------------------------------ _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 CO1 O1 1.874(9) 1_555 1_555 yes CO1 O2 1.902(10) 1_555 1_555 yes CO1 N1 1.85(1) 1_555 1_555 yes CO1 N2 1.85(1) 1_555 1_555 yes CO1 N6 2.27(2) 1_555 1_555 yes CO2 O1 2.17(1) 1_555 1_555 yes CO2 O2 2.125(10) 1_555 1_555 yes CO2 N3 2.08(1) 1_555 1_555 yes CO2 N4 2.24(1) 1_555 1_555 yes CO2 N5 2.08(1) 1_555 1_555 yes CO2 N7 2.13(1) 1_555 1_555 yes CL1 O3 1.36(2) 1_555 1_555 yes CL1 O4 1.43(2) 1_555 1_555 yes CL1 O5 1.42(2) 1_555 1_555 yes CL1 O6 1.41(2) 1_555 1_555 yes CL2 O7 1.46(4) 1_555 1_555 yes CL2 O8 1.38(2) 1_555 1_555 yes CL2 O9 1.35(3) 1_555 1_555 yes CL2 O10 1.36(4) 1_555 1_555 yes O1 C5 1.31(2) 1_555 1_555 yes O2 C22 1.29(2) 1_555 1_555 yes N1 C8 1.28(2) 1_555 1_555 yes N1 C9 1.49(2) 1_555 1_555 yes N2 C12 1.50(2) 1_555 1_555 yes N2 C15 1.29(2) 1_555 1_555 yes N3 C23 1.29(2) 1_555 1_555 yes N3 C24 1.47(2) 1_555 1_555 yes N4 C25 1.44(3) 1_555 1_555 yes N4 C26 1.54(2) 1_555 1_555 yes N5 C27 1.49(2) 1_555 1_555 yes N5 C28 1.31(2) 1_555 1_555 yes N6 C29 1.13(2) 1_555 1_555 yes N7 C31 1.12(2) 1_555 1_555 yes C1 C2 1.53(3) 1_555 1_555 yes C2 C3 1.38(2) 1_555 1_555 yes C2 C7 1.39(3) 1_555 1_555 yes C3 C4 1.40(2) 1_555 1_555 yes C4 C5 1.38(2) 1_555 1_555 yes C4 C8 1.48(2) 1_555 1_555 yes C5 C6 1.44(2) 1_555 1_555 yes C6 C7 1.39(2) 1_555 1_555 yes C6 C28 1.45(2) 1_555 1_555 yes C9 C10 1.54(3) 1_555 1_555 yes C9 C11 1.51(2) 1_555 1_555 yes C9 C12 1.56(2) 1_555 1_555 yes C12 C13 1.51(2) 1_555 1_555 yes C12 C14 1.58(3) 1_555 1_555 yes C15 C16 1.45(2) 1_555 1_555 yes C16 C17 1.34(2) 1_555 1_555 yes C16 C22 1.46(2) 1_555 1_555 yes C17 C18 1.40(3) 1_555 1_555 yes C18 C19 1.50(3) 1_555 1_555 yes C18 C20 1.38(2) 1_555 1_555 yes C20 C21 1.33(2) 1_555 1_555 yes C21 C22 1.41(2) 1_555 1_555 yes C21 C23 1.49(2) 1_555 1_555 yes C24 C25 1.52(3) 1_555 1_555 yes C26 C27 1.55(3) 1_555 1_555 yes C29 C30 1.38(3) 1_555 1_555 yes C31 C32 1.52(3) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 CO1 O2 82.3(4) 1_555 1_555 1_555 yes O1 CO1 N1 94.5(5) 1_555 1_555 1_555 yes O1 CO1 N2 176.5(5) 1_555 1_555 1_555 yes O1 CO1 N6 92.0(6) 1_555 1_555 1_555 yes O2 CO1 N1 167.0(5) 1_555 1_555 1_555 yes O2 CO1 N2 97.2(5) 1_555 1_555 1_555 yes O2 CO1 N6 88.4(5) 1_555 1_555 1_555 yes N1 CO1 N2 85.3(6) 1_555 1_555 1_555 yes N1 CO1 N6 104.4(6) 1_555 1_555 1_555 yes N2 CO1 N6 91.5(6) 1_555 1_555 1_555 yes O1 CO2 O2 70.6(4) 1_555 1_555 1_555 yes O1 CO2 N3 152.5(5) 1_555 1_555 1_555 yes O1 CO2 N4 129.9(5) 1_555 1_555 1_555 yes O1 CO2 N5 78.8(4) 1_555 1_555 1_555 yes O1 CO2 N7 82.0(5) 1_555 1_555 1_555 yes O2 CO2 N3 84.4(4) 1_555 1_555 1_555 yes O2 CO2 N4 155.5(5) 1_555 1_555 1_555 yes O2 CO2 N5 125.8(5) 1_555 1_555 1_555 yes O2 CO2 N7 88.8(5) 1_555 1_555 1_555 yes N3 CO2 N4 77.3(5) 1_555 1_555 1_555 yes N3 CO2 N5 108.5(5) 1_555 1_555 1_555 yes N3 CO2 N7 109.6(6) 1_555 1_555 1_555 yes N4 CO2 N5 76.1(6) 1_555 1_555 1_555 yes N4 CO2 N7 82.2(5) 1_555 1_555 1_555 yes N5 CO2 N7 130.3(6) 1_555 1_555 1_555 yes O3 CL1 O4 110(1) 1_555 1_555 1_555 yes O3 CL1 O5 111(1) 1_555 1_555 1_555 yes O3 CL1 O6 106(1) 1_555 1_555 1_555 yes O4 CL1 O5 112(1) 1_555 1_555 1_555 yes O4 CL1 O6 107(1) 1_555 1_555 1_555 yes O5 CL1 O6 108(1) 1_555 1_555 1_555 yes O7 CL2 O8 116(1) 1_555 1_555 1_555 yes O7 CL2 O9 99(1) 1_555 1_555 1_555 yes O7 CL2 O10 104(2) 1_555 1_555 1_555 yes O8 CL2 O9 115(1) 1_555 1_555 1_555 yes O8 CL2 O10 108(1) 1_555 1_555 1_555 yes O9 CL2 O10 111(2) 1_555 1_555 1_555 yes CO1 O1 CO2 101.7(4) 1_555 1_555 1_555 yes CO1 O1 C5 122.1(9) 1_555 1_555 1_555 yes CO2 O1 C5 135.8(9) 1_555 1_555 1_555 yes CO1 O2 CO2 102.5(4) 1_555 1_555 1_555 yes CO1 O2 C22 123.4(10) 1_555 1_555 1_555 yes CO2 O2 C22 133.7(10) 1_555 1_555 1_555 yes CO1 N1 C8 125(1) 1_555 1_555 1_555 yes CO1 N1 C9 112.5(10) 1_555 1_555 1_555 yes C8 N1 C9 121(1) 1_555 1_555 1_555 yes CO1 N2 C12 116.1(9) 1_555 1_555 1_555 yes CO1 N2 C15 122(1) 1_555 1_555 1_555 yes C12 N2 C15 120(1) 1_555 1_555 1_555 yes CO2 N3 C23 126(1) 1_555 1_555 1_555 yes CO2 N3 C24 117(1) 1_555 1_555 1_555 yes C23 N3 C24 115(1) 1_555 1_555 1_555 yes CO2 N4 C25 106(1) 1_555 1_555 1_555 yes CO2 N4 C26 111(1) 1_555 1_555 1_555 yes CO2 N4 H34 109.5(9) 1_555 1_555 1_555 no C25 N4 C26 111(1) 1_555 1_555 1_555 yes C25 N4 H34 106(2) 1_555 1_555 1_555 no C26 N4 H34 110(2) 1_555 1_555 1_555 no CO2 N5 C27 109(1) 1_555 1_555 1_555 yes CO2 N5 C28 133(1) 1_555 1_555 1_555 yes C27 N5 C28 113(1) 1_555 1_555 1_555 yes CO1 N6 C29 145(1) 1_555 1_555 1_555 yes CO2 N7 C31 164(1) 1_555 1_555 1_555 yes C2 C1 H1 111(2) 1_555 1_555 1_555 no C2 C1 H2 109(2) 1_555 1_555 1_555 no C2 C1 H3 112(2) 1_555 1_555 1_555 no H1 C1 H2 105(2) 1_555 1_555 1_555 no H1 C1 H3 109(2) 1_555 1_555 1_555 no H2 C1 H3 108(3) 1_555 1_555 1_555 no C1 C2 C3 119(1) 1_555 1_555 1_555 yes C1 C2 C7 120(1) 1_555 1_555 1_555 yes C3 C2 C7 119(1) 1_555 1_555 1_555 yes C2 C3 C4 119(1) 1_555 1_555 1_555 yes C2 C3 H4 121(2) 1_555 1_555 1_555 no C4 C3 H4 119(2) 1_555 1_555 1_555 no C3 C4 C5 122(1) 1_555 1_555 1_555 yes C3 C4 C8 115(1) 1_555 1_555 1_555 yes C5 C4 C8 121(1) 1_555 1_555 1_555 yes O1 C5 C4 124(1) 1_555 1_555 1_555 yes O1 C5 C6 118(1) 1_555 1_555 1_555 yes C4 C5 C6 116(1) 1_555 1_555 1_555 yes C5 C6 C7 119(1) 1_555 1_555 1_555 yes C5 C6 C28 123(1) 1_555 1_555 1_555 yes C7 C6 C28 116(1) 1_555 1_555 1_555 yes C2 C7 C6 121(1) 1_555 1_555 1_555 yes C2 C7 H5 122(2) 1_555 1_555 1_555 no C6 C7 H5 116(2) 1_555 1_555 1_555 no N1 C8 C4 123(1) 1_555 1_555 1_555 yes N1 C8 H6 119(2) 1_555 1_555 1_555 no C4 C8 H6 117(2) 1_555 1_555 1_555 no N1 C9 C10 106(1) 1_555 1_555 1_555 yes N1 C9 C11 114(1) 1_555 1_555 1_555 yes N1 C9 C12 104(1) 1_555 1_555 1_555 yes C10 C9 C11 110(1) 1_555 1_555 1_555 yes C10 C9 C12 107(1) 1_555 1_555 1_555 yes C11 C9 C12 113(1) 1_555 1_555 1_555 yes C9 C10 H7 114(2) 1_555 1_555 1_555 no C9 C10 H8 112(2) 1_555 1_555 1_555 no C9 C10 H9 111(1) 1_555 1_555 1_555 no H7 C10 H8 107(1) 1_555 1_555 1_555 no H7 C10 H9 104(3) 1_555 1_555 1_555 no H8 C10 H9 104(2) 1_555 1_555 1_555 no C9 C11 H10 110(2) 1_555 1_555 1_555 no C9 C11 H11 109(1) 1_555 1_555 1_555 no C9 C11 H12 110(1) 1_555 1_555 1_555 no H10 C11 H11 106(1) 1_555 1_555 1_555 no H10 C11 H12 109(1) 1_555 1_555 1_555 no H11 C11 H12 109(3) 1_555 1_555 1_555 no N2 C12 C9 103(1) 1_555 1_555 1_555 yes N2 C12 C13 113(1) 1_555 1_555 1_555 yes N2 C12 C14 108(1) 1_555 1_555 1_555 yes C9 C12 C13 112(1) 1_555 1_555 1_555 yes C9 C12 C14 108(1) 1_555 1_555 1_555 yes C13 C12 C14 109(1) 1_555 1_555 1_555 yes C12 C13 H13 108(2) 1_555 1_555 1_555 no C12 C13 H14 115(2) 1_555 1_555 1_555 no C12 C13 H15 107(1) 1_555 1_555 1_555 no H13 C13 H14 112(1) 1_555 1_555 1_555 no H13 C13 H15 102(3) 1_555 1_555 1_555 no H14 C13 H15 109(2) 1_555 1_555 1_555 no C12 C14 H16 112(2) 1_555 1_555 1_555 no C12 C14 H17 108(1) 1_555 1_555 1_555 no C12 C14 H18 108(2) 1_555 1_555 1_555 no H16 C14 H17 111(2) 1_555 1_555 1_555 no H16 C14 H18 110(1) 1_555 1_555 1_555 no H17 C14 H18 104(3) 1_555 1_555 1_555 no N2 C15 C16 127(1) 1_555 1_555 1_555 yes N2 C15 H19 117(1) 1_555 1_555 1_555 no C16 C15 H19 115(1) 1_555 1_555 1_555 no C15 C16 C17 118(1) 1_555 1_555 1_555 yes C15 C16 C22 121(1) 1_555 1_555 1_555 yes C17 C16 C22 120(1) 1_555 1_555 1_555 yes C16 C17 C18 124(1) 1_555 1_555 1_555 yes C16 C17 H20 121(2) 1_555 1_555 1_555 no C18 C17 H20 113(1) 1_555 1_555 1_555 no C17 C18 C19 122(1) 1_555 1_555 1_555 yes C17 C18 C20 114(1) 1_555 1_555 1_555 yes C19 C18 C20 122(1) 1_555 1_555 1_555 yes C18 C19 H21 115(2) 1_555 1_555 1_555 no C18 C19 H22 105(2) 1_555 1_555 1_555 no C18 C19 H23 108(1) 1_555 1_555 1_555 no H21 C19 H22 110(2) 1_555 1_555 1_555 no H21 C19 H23 113(4) 1_555 1_555 1_555 no H22 C19 H23 102(2) 1_555 1_555 1_555 no C18 C20 C21 122(1) 1_555 1_555 1_555 yes C18 C20 H24 113(1) 1_555 1_555 1_555 no C21 C20 H24 124(1) 1_555 1_555 1_555 no C20 C21 C22 124(1) 1_555 1_555 1_555 yes C20 C21 C23 115(1) 1_555 1_555 1_555 yes C22 C21 C23 119(1) 1_555 1_555 1_555 yes O2 C22 C16 123(1) 1_555 1_555 1_555 yes O2 C22 C21 123(1) 1_555 1_555 1_555 yes C16 C22 C21 112(1) 1_555 1_555 1_555 yes N3 C23 C21 131(1) 1_555 1_555 1_555 yes N3 C23 H25 114(1) 1_555 1_555 1_555 no C21 C23 H25 114(1) 1_555 1_555 1_555 no N3 C24 C25 106(1) 1_555 1_555 1_555 yes N3 C24 H26 110(1) 1_555 1_555 1_555 no N3 C24 H27 115(1) 1_555 1_555 1_555 no C25 C24 H26 105(1) 1_555 1_555 1_555 no C25 C24 H27 111(1) 1_555 1_555 1_555 no H26 C24 H27 107(1) 1_555 1_555 1_555 no N4 C25 C24 110(1) 1_555 1_555 1_555 yes N4 C25 H28 110(2) 1_555 1_555 1_555 no N4 C25 H29 114(2) 1_555 1_555 1_555 no C24 C25 H28 103(2) 1_555 1_555 1_555 no C24 C25 H29 111(1) 1_555 1_555 1_555 no H28 C25 H29 104(3) 1_555 1_555 1_555 no N4 C26 C27 107(1) 1_555 1_555 1_555 yes N4 C26 H30 113(2) 1_555 1_555 1_555 no N4 C26 H31 113(1) 1_555 1_555 1_555 no C27 C26 H30 105(1) 1_555 1_555 1_555 no C27 C26 H31 106(2) 1_555 1_555 1_555 no H30 C26 H31 109(1) 1_555 1_555 1_555 no N5 C27 C26 105(1) 1_555 1_555 1_555 yes N5 C27 H32 109(1) 1_555 1_555 1_555 no N5 C27 H33 112(1) 1_555 1_555 1_555 no C26 C27 H32 109(1) 1_555 1_555 1_555 no C26 C27 H33 111(2) 1_555 1_555 1_555 no H32 C27 H33 108(2) 1_555 1_555 1_555 no N5 C28 C6 124(1) 1_555 1_555 1_555 yes N5 C28 H35 117(2) 1_555 1_555 1_555 no C6 C28 H35 117(2) 1_555 1_555 1_555 no N6 C29 C30 173(2) 1_555 1_555 1_555 yes C29 C30 H36 114(2) 1_555 1_555 1_555 no C29 C30 H37 111(2) 1_555 1_555 1_555 no C29 C30 H38 113(2) 1_555 1_555 1_555 no H36 C30 H37 103(3) 1_555 1_555 1_555 no H36 C30 H38 107(3) 1_555 1_555 1_555 no H37 C30 H38 105(2) 1_555 1_555 1_555 no N7 C31 C32 177(2) 1_555 1_555 1_555 yes C31 C32 H39 109(2) 1_555 1_555 1_555 no C31 C32 H40 107(2) 1_555 1_555 1_555 no C31 C32 H41 106(2) 1_555 1_555 1_555 no H39 C32 H40 116(3) 1_555 1_555 1_555 no H39 C32 H41 109(3) 1_555 1_555 1_555 no H40 C32 H41 107(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_[CoPb(L2) #------------------------------------------------------------------------------ _audit_creation_date 'Thu Feb 25 17:55:47 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1002.74 _chemical_formula_analytical ? _chemical_formula_sum 'C30 H43 Cl2 Co N5 O12 Pb ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 16.593(8) _cell_length_b 12.024(6) _cell_length_c 20.068(6) _cell_angle_alpha 90 _cell_angle_beta 109.72(3) _cell_angle_gamma 90 _cell_volume 3768(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 14 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _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 _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.767 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1988.00 _exptl_absorpt_coefficient_mu 5.115 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.413 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K( _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -3.67 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -2 0 -1 -2 -2 -2 -2 3 _diffrn_reflns_number 7098 _reflns_number_total 6822 _reflns_number_observed 5302 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.081 _diffrn_reflns_av_sigmaI/netI 0.000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06240 _diffrn_orient_matrix_UB_12 -0.00478 _diffrn_orient_matrix_UB_13 -0.00663 _diffrn_orient_matrix_UB_21 -0.01381 _diffrn_orient_matrix_UB_22 -0.00131 _diffrn_orient_matrix_UB_23 -0.05250 _diffrn_orient_matrix_UB_31 0.00381 _diffrn_orient_matrix_UB_32 -0.08302 _diffrn_orient_matrix_UB_33 0.00121 #------------------------------------------------------------------------------ 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 0 120 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 172 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 48 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 20 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pb 0 4 -3.394 10.111 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Co 0 4 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 8 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Pb -0.81396(2) -0.01240(2) -0.05436(1) 0.0427(1) Uani d . 1.00 . Co -0.74656(7) -0.03749(9) 0.12774(5) 0.0376(3) Uani d . 1.00 . Cl1 -0.8662(2) 0.2996(2) -0.1404(1) 0.0538(6) Uani d . 1.00 . Cl2 -0.6527(2) 0.0157(3) -0.1673(2) 0.083(1) Uani d . 1.00 . O1 -0.8312(3) 0.0504(4) 0.0603(3) 0.043(1) Uani d . 1.00 . O2 -0.7840(3) -0.1501(4) 0.0556(3) 0.044(1) Uani d . 1.00 . O3 -0.6501(5) 0.0030(5) 0.0769(4) 0.056(2) Uani d . 1.00 . O4 -0.8135(5) 0.2332(8) -0.0837(5) 0.095(3) Uani d . 1.00 . O5 -0.9502(5) 0.3027(6) -0.1363(4) 0.081(3) Uani d . 1.00 . O6 -0.8346(6) 0.4096(6) -0.1354(4) 0.099(3) Uani d . 1.00 . O7 -0.8698(5) 0.2555(7) -0.2065(4) 0.089(3) Uani d . 1.00 . O8 -0.637(1) 0.074(1) -0.1119(8) 0.209(8) Uani d . 1.00 . O9 -0.648(2) -0.073(2) -0.152(1) 0.44(2) Uani d . 1.00 . O10 -0.597(1) 0.025(3) -0.195(1) 0.42(2) Uani d . 1.00 . O11 -0.7257(9) 0.040(1) -0.2211(9) 0.181(7) Uani d . 1.00 . O12 -0.4547(7) 0.164(1) -0.0707(8) 0.166(6) Uani d . 1.00 . N1 -0.7175(4) 0.0734(5) 0.1989(3) 0.041(2) Uani d . 1.00 . N2 -0.6820(4) -0.1331(6) 0.2003(3) 0.046(2) Uani d . 1.00 . N3 -0.8657(5) -0.2045(6) -0.0977(4) 0.054(2) Uani d . 1.00 . N4 -0.9006(5) -0.0107(6) -0.1868(4) 0.053(2) Uani d . 1.00 . N5 -0.9612(4) 0.0469(6) -0.0755(3) 0.043(2) Uani d . 1.00 . C1 -0.9683(9) 0.4649(9) 0.1001(6) 0.081(4) Uani d . 1.00 . C2 -0.9312(7) 0.3547(8) 0.0909(5) 0.062(3) Uani d . 1.00 . C3 -0.8604(6) 0.3121(7) 0.1408(4) 0.054(3) Uani d . 1.00 . C4 -0.8254(5) 0.2073(6) 0.1337(4) 0.044(2) Uani d . 1.00 . C5 -0.8625(5) 0.1453(6) 0.0700(4) 0.040(2) Uani d . 1.00 . C6 -0.9368(5) 0.1868(7) 0.0200(4) 0.043(2) Uani d . 1.00 . C7 -0.9705(6) 0.2882(8) 0.0315(4) 0.054(3) Uani d . 1.00 . C8 -0.7547(5) 0.1678(7) 0.1937(4) 0.051(3) Uani d . 1.00 . C9 -0.6429(6) 0.0435(8) 0.2648(5) 0.055(3) Uani d . 1.00 . C10 -0.5621(6) 0.0640(10) 0.2474(5) 0.069(3) Uani d . 1.00 . C11 -0.6406(6) 0.1077(9) 0.3267(5) 0.065(3) Uani d . 1.00 . C12 -0.6538(6) -0.0834(8) 0.2752(4) 0.054(3) Uani d . 1.00 . C13 -0.5724(7) -0.1364(10) 0.3202(5) 0.081(4) Uani d . 1.00 . C14 -0.7279(7) -0.1050(10) 0.3029(5) 0.072(3) Uani d . 1.00 . C15 -0.6734(5) -0.2373(7) 0.1922(4) 0.049(2) Uani d . 1.00 . C16 -0.7069(5) -0.3007(7) 0.1274(4) 0.045(2) Uani d . 1.00 . C17 -0.6810(6) -0.4128(7) 0.1310(5) 0.054(3) Uani d . 1.00 . C18 -0.7065(6) -0.4831(7) 0.0749(5) 0.055(3) Uani d . 1.00 . C19 -0.6787(7) -0.6028(9) 0.0813(6) 0.074(3) Uani d . 1.00 . C20 -0.7568(6) -0.4380(7) 0.0115(5) 0.054(3) Uani d . 1.00 . C21 -0.7829(5) -0.3262(7) 0.0031(4) 0.047(2) Uani d . 1.00 . C22 -0.7580(5) -0.2514(7) 0.0617(4) 0.045(2) Uani d . 1.00 . C23 -0.8366(6) -0.2989(8) -0.0681(5) 0.057(3) Uani d . 1.00 . C24 -0.9171(7) -0.2100(8) -0.1747(5) 0.064(3) Uani d . 1.00 . C25 -0.8926(7) -0.1203(8) -0.2151(5) 0.065(3) Uani d . 1.00 . C26 -0.9880(7) 0.0294(8) -0.2023(5) 0.059(3) Uani d . 1.00 . C27 -1.0215(7) 0.0057(7) -0.1413(6) 0.057(3) Uani d . 1.00 . C28 -0.9833(5) 0.1279(7) -0.0443(4) 0.047(2) Uani d . 1.00 . C29 -0.6196(7) 0.1090(9) 0.0635(6) 0.077(4) Uani d . 1.00 . C30 -0.439(1) 0.225(2) -0.0132(9) 0.163(9) Uani d . 1.00 . H1 -1.0178 0.4794 0.0602 0.0984 Uiso calc . 1.00 . H2 -0.9273 0.5217 0.1048 0.0984 Uiso calc . 1.00 . H3 -0.9841 0.4628 0.1416 0.0984 Uiso calc . 1.00 . H4 -0.8331 0.3554 0.1822 0.0635 Uiso calc . 1.00 . H5 -1.0229 0.3125 -0.0024 0.0644 Uiso calc . 1.00 . H6 -0.7339 0.2165 0.2335 0.0614 Uiso calc . 1.00 . H7 -0.5590 0.1403 0.2365 0.0819 Uiso calc . 1.00 . H8 -0.5135 0.0444 0.2869 0.0819 Uiso calc . 1.00 . H9 -0.5631 0.0200 0.2077 0.0819 Uiso calc . 1.00 . H10 -0.5924 0.0881 0.3658 0.0787 Uiso calc . 1.00 . H11 -0.6916 0.0948 0.3374 0.0787 Uiso calc . 1.00 . H12 -0.6378 0.1853 0.3166 0.0787 Uiso calc . 1.00 . H13 -0.5288 -0.1229 0.3002 0.0950 Uiso calc . 1.00 . H14 -0.5804 -0.2144 0.3227 0.0950 Uiso calc . 1.00 . H15 -0.5555 -0.1057 0.3665 0.0950 Uiso calc . 1.00 . H16 -0.7779 -0.0681 0.2734 0.0844 Uiso calc . 1.00 . H17 -0.7131 -0.0769 0.3498 0.0844 Uiso calc . 1.00 . H18 -0.7384 -0.1824 0.3028 0.0844 Uiso calc . 1.00 . H19 -0.6423 -0.2777 0.2336 0.0597 Uiso calc . 1.00 . H20 -0.6448 -0.4416 0.1750 0.0646 Uiso calc . 1.00 . H21 -0.6992 -0.6385 0.1145 0.0883 Uiso calc . 1.00 . H22 -0.6186 -0.6069 0.0961 0.0883 Uiso calc . 1.00 . H23 -0.7031 -0.6374 0.0362 0.0883 Uiso calc . 1.00 . H24 -0.7748 -0.4844 -0.0286 0.0642 Uiso calc . 1.00 . H25 -0.8540 -0.3616 -0.0987 0.0687 Uiso calc . 1.00 . H26 -0.9076 -0.2804 -0.1924 0.0765 Uiso calc . 1.00 . H27 -0.9759 -0.2026 -0.1803 0.0765 Uiso calc . 1.00 . H28 -0.9291 -0.1261 -0.2626 0.0772 Uiso calc . 1.00 . H29 -0.8350 -0.1335 -0.2120 0.0772 Uiso calc . 1.00 . H30 -0.8726 0.0409 -0.2085 0.0623 Uiso calc . 1.00 . H31 -1.0241 -0.0056 -0.2436 0.0709 Uiso calc . 1.00 . H32 -0.9892 0.1082 -0.2097 0.0709 Uiso calc . 1.00 . H33 -1.0292 -0.0716 -0.1382 0.0689 Uiso calc . 1.00 . H34 -1.0754 0.0426 -0.1506 0.0689 Uiso calc . 1.00 . H35 -1.0405 0.1525 -0.0671 0.0561 Uiso calc . 1.00 . H36 -0.5960 0.1484 0.1067 0.0908 Uiso calc . 1.00 . H37 -0.6662 0.1507 0.0325 0.0908 Uiso calc . 1.00 . H38 -0.5773 0.0992 0.0420 0.0908 Uiso calc . 1.00 . H39 -0.4704 0.2047 0.0166 0.1785 Uiso calc . 1.00 . H40 -0.3787 0.2279 0.0158 0.1785 Uiso calc . 1.00 . H41 -0.4539 0.3048 -0.0258 0.1785 Uiso calc . 1.00 . 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 Pb 0.0451(3) 0.0440(2) 0.0393(2) 0.0006(1) 0.0146(2) -0.0026(1) Co 0.0401(6) 0.0374(6) 0.0343(5) 0.0021(4) 0.0111(4) -0.0010(4) Cl1 0.070(1) 0.046(1) 0.051(1) -0.005(1) 0.028(1) -0.0022(9) Cl2 0.074(2) 0.091(2) 0.083(2) 0.022(2) 0.024(2) -0.020(2) O1 0.046(3) 0.041(3) 0.042(3) 0.008(2) 0.017(2) -0.006(2) O2 0.050(3) 0.037(3) 0.036(3) 0.000(2) 0.003(2) -0.003(2) O3 0.044(4) 0.059(4) 0.070(4) -0.004(3) 0.026(3) -0.008(3) O4 0.074(5) 0.104(7) 0.105(6) 0.010(5) 0.026(4) 0.028(5) O5 0.077(5) 0.091(5) 0.090(5) 0.021(4) 0.048(4) 0.021(4) O6 0.144(8) 0.062(5) 0.098(6) -0.031(5) 0.050(5) -0.019(4) O7 0.118(6) 0.098(6) 0.066(4) -0.025(5) 0.051(4) -0.027(4) O8 0.27(2) 0.20(2) 0.17(1) 0.03(2) 0.10(1) -0.07(1) O9 0.51(5) 0.15(2) 0.36(3) 0.09(2) -0.24(3) 0.05(2) O10 0.10(1) 1.00(7) 0.19(2) -0.07(2) 0.07(1) -0.29(3) O11 0.12(1) 0.21(1) 0.20(1) 0.025(10) 0.04(1) 0.08(1) O12 0.094(7) 0.14(1) 0.25(2) -0.016(7) 0.050(9) -0.05(1) N1 0.035(4) 0.045(4) 0.044(4) -0.002(3) 0.014(3) -0.005(3) N2 0.042(4) 0.052(4) 0.042(4) 0.004(3) 0.012(3) -0.004(3) N3 0.064(5) 0.043(4) 0.043(4) -0.001(3) 0.003(3) 0.002(3) N4 0.049(5) 0.069(5) 0.037(4) -0.002(3) 0.009(3) 0.001(3) N5 0.050(4) 0.046(4) 0.034(3) 0.004(3) 0.015(3) 0.003(3) C1 0.13(1) 0.059(6) 0.061(6) 0.033(7) 0.040(7) 0.006(5) C2 0.085(7) 0.059(6) 0.055(5) 0.026(5) 0.040(5) 0.010(4) C3 0.073(6) 0.050(5) 0.045(5) 0.008(4) 0.027(4) -0.003(4) C4 0.057(5) 0.036(4) 0.048(4) -0.002(3) 0.028(4) 0.000(3) C5 0.047(5) 0.039(4) 0.039(4) 0.003(3) 0.023(3) 0.008(3) C6 0.048(5) 0.051(5) 0.041(4) 0.009(4) 0.028(4) 0.009(3) C7 0.064(6) 0.062(5) 0.040(4) 0.014(4) 0.025(4) 0.011(4) C8 0.054(5) 0.049(5) 0.054(5) -0.011(4) 0.026(4) -0.014(4) C9 0.045(5) 0.058(5) 0.051(5) -0.001(4) 0.003(4) -0.008(4) C10 0.046(5) 0.079(7) 0.072(6) -0.016(5) 0.008(5) 0.003(5) C11 0.062(6) 0.071(7) 0.049(5) 0.000(5) 0.001(4) -0.008(5) C12 0.055(5) 0.061(6) 0.040(4) 0.000(4) 0.010(4) 0.002(4) C13 0.078(7) 0.089(8) 0.057(6) 0.010(6) -0.001(5) -0.002(5) C14 0.073(7) 0.088(8) 0.061(6) -0.008(6) 0.029(5) 0.001(5) C15 0.048(5) 0.048(5) 0.047(5) 0.011(4) 0.010(4) 0.004(4) C16 0.050(5) 0.041(4) 0.044(4) 0.001(4) 0.017(4) 0.003(3) C17 0.058(5) 0.039(4) 0.061(5) 0.004(4) 0.013(4) 0.006(4) C18 0.056(6) 0.043(5) 0.064(6) 0.008(4) 0.020(5) 0.002(4) C19 0.080(7) 0.055(6) 0.079(7) 0.013(5) 0.019(5) 0.017(5) C20 0.059(5) 0.035(4) 0.065(5) -0.001(4) 0.017(4) -0.007(4) C21 0.053(5) 0.043(4) 0.040(4) -0.004(4) 0.007(4) 0.001(3) C22 0.043(5) 0.042(4) 0.049(5) 0.000(3) 0.015(4) -0.003(4) C23 0.057(5) 0.042(5) 0.070(6) -0.004(4) 0.016(4) -0.011(4) C24 0.082(7) 0.048(5) 0.049(5) -0.001(5) 0.004(5) -0.012(4) C25 0.086(7) 0.059(6) 0.049(5) 0.009(5) 0.023(5) -0.012(4) C26 0.055(6) 0.071(6) 0.037(5) -0.007(5) -0.002(4) 0.002(4) C27 0.050(6) 0.064(6) 0.063(6) -0.001(4) 0.026(5) -0.006(4) C28 0.038(4) 0.063(5) 0.039(4) 0.008(4) 0.014(3) 0.018(4) C29 0.091(8) 0.060(6) 0.071(7) -0.021(6) 0.018(6) 0.000(5) C30 0.21(2) 0.19(2) 0.13(1) -0.11(2) 0.11(1) -0.09(1) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0019(4) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5302 _refine_ls_number_parameters 461 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0511 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0772 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.459 _refine_ls_shift/esd_max 0.0680 _refine_ls_shift/esd_mean 0.0030 _refine_diff_density_min -1.79 _refine_diff_density_max 1.84 #------------------------------------------------------------------------------ _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 PB O1 2.529(5) 1_555 1_555 yes PB O2 2.668(5) 1_555 1_555 yes PB O3 3.088(8) 1_555 1_555 yes PB O4 3.011(9) 1_555 1_555 yes PB N3 2.514(7) 1_555 1_555 yes PB N4 2.560(7) 1_555 1_555 yes PB N5 2.441(7) 1_555 1_555 yes CO O1 1.907(5) 1_555 1_555 yes CO O2 1.926(5) 1_555 1_555 yes CO O3 2.222(7) 1_555 1_555 yes CO N1 1.894(6) 1_555 1_555 yes CO N2 1.881(7) 1_555 1_555 yes CL1 O4 1.423(8) 1_555 1_555 yes CL1 O5 1.423(7) 1_555 1_555 yes CL1 O6 1.414(8) 1_555 1_555 yes CL1 O7 1.410(7) 1_555 1_555 yes CL2 O8 1.27(1) 1_555 1_555 yes CL2 O9 1.10(2) 1_555 1_555 yes CL2 O10 1.23(2) 1_555 1_555 yes CL2 O11 1.36(1) 1_555 1_555 yes O1 C5 1.296(9) 1_555 1_555 yes O2 C22 1.283(9) 1_555 1_555 yes O3 C29 1.43(1) 1_555 1_555 yes O12 C30 1.32(2) 1_555 1_555 yes N1 C8 1.28(1) 1_555 1_555 yes N1 C9 1.52(1) 1_555 1_555 yes N2 C12 1.54(1) 1_555 1_555 yes N2 C15 1.28(1) 1_555 1_555 yes N3 C23 1.30(1) 1_555 1_555 yes N3 C24 1.49(1) 1_555 1_555 yes N4 C25 1.46(1) 1_555 1_555 yes N4 C26 1.46(1) 1_555 1_555 yes N5 C27 1.45(1) 1_555 1_555 yes N5 C28 1.28(1) 1_555 1_555 yes C1 C2 1.50(1) 1_555 1_555 yes C2 C3 1.36(1) 1_555 1_555 yes C2 C7 1.40(1) 1_555 1_555 yes C3 C4 1.41(1) 1_555 1_555 yes C4 C5 1.43(1) 1_555 1_555 yes C4 C8 1.45(1) 1_555 1_555 yes C5 C6 1.39(1) 1_555 1_555 yes C6 C7 1.39(1) 1_555 1_555 yes C6 C28 1.45(1) 1_555 1_555 yes C9 C10 1.51(1) 1_555 1_555 yes C9 C11 1.45(1) 1_555 1_555 yes C9 C12 1.56(1) 1_555 1_555 yes C12 C13 1.49(1) 1_555 1_555 yes C12 C14 1.53(1) 1_555 1_555 yes C15 C16 1.45(1) 1_555 1_555 yes C16 C17 1.41(1) 1_555 1_555 yes C16 C22 1.43(1) 1_555 1_555 yes C17 C18 1.36(1) 1_555 1_555 yes C18 C19 1.50(1) 1_555 1_555 yes C18 C20 1.38(1) 1_555 1_555 yes C20 C21 1.40(1) 1_555 1_555 yes C21 C22 1.43(1) 1_555 1_555 yes C21 C23 1.44(1) 1_555 1_555 yes C24 C25 1.49(1) 1_555 1_555 yes C26 C27 1.53(1) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 PB O2 58.6(2) 1_555 1_555 1_555 yes O1 PB O3 62.8(2) 1_555 1_555 1_555 yes O1 PB O4 83.9(2) 1_555 1_555 1_555 yes O1 PB N3 117.3(2) 1_555 1_555 1_555 yes O1 PB N4 138.3(2) 1_555 1_555 1_555 yes O1 PB N5 69.9(2) 1_555 1_555 1_555 yes O2 PB O3 57.8(2) 1_555 1_555 1_555 yes O2 PB O4 139.3(2) 1_555 1_555 1_555 yes O2 PB N3 70.3(2) 1_555 1_555 1_555 yes O2 PB N4 138.3(2) 1_555 1_555 1_555 yes O2 PB N5 102.8(2) 1_555 1_555 1_555 yes O3 PB O4 92.8(2) 1_555 1_555 1_555 yes O3 PB N3 116.7(2) 1_555 1_555 1_555 yes O3 PB N4 155.5(2) 1_555 1_555 1_555 yes O3 PB N5 132.3(2) 1_555 1_555 1_555 yes O4 PB N3 148.9(2) 1_555 1_555 1_555 yes O4 PB N4 80.0(2) 1_555 1_555 1_555 yes O4 PB N5 75.4(2) 1_555 1_555 1_555 yes N3 PB N4 69.0(2) 1_555 1_555 1_555 yes N3 PB N5 90.2(2) 1_555 1_555 1_555 yes N4 PB N5 68.8(2) 1_555 1_555 1_555 yes O1 CO O2 83.3(2) 1_555 1_555 1_555 yes O1 CO O3 91.4(2) 1_555 1_555 1_555 yes O1 CO N1 94.8(2) 1_555 1_555 1_555 yes O1 CO N2 168.1(3) 1_555 1_555 1_555 yes O2 CO O3 84.8(2) 1_555 1_555 1_555 yes O2 CO N1 176.0(3) 1_555 1_555 1_555 yes O2 CO N2 96.1(3) 1_555 1_555 1_555 yes O3 CO N1 98.8(3) 1_555 1_555 1_555 yes O3 CO N2 100.3(3) 1_555 1_555 1_555 yes N1 CO N2 85.0(3) 1_555 1_555 1_555 yes O4 CL1 O5 108.5(5) 1_555 1_555 1_555 yes O4 CL1 O6 110.8(5) 1_555 1_555 1_555 yes O4 CL1 O7 111.1(6) 1_555 1_555 1_555 yes O5 CL1 O6 108.6(5) 1_555 1_555 1_555 yes O5 CL1 O7 109.4(5) 1_555 1_555 1_555 yes O6 CL1 O7 108.4(5) 1_555 1_555 1_555 yes O8 CL2 O9 108(1) 1_555 1_555 1_555 yes O8 CL2 O10 112(1) 1_555 1_555 1_555 yes O8 CL2 O11 116(1) 1_555 1_555 1_555 yes O9 CL2 O10 102(2) 1_555 1_555 1_555 yes O9 CL2 O11 112(1) 1_555 1_555 1_555 yes O10 CL2 O11 102(1) 1_555 1_555 1_555 yes PB O1 CO 101.4(2) 1_555 1_555 1_555 yes PB O1 C5 125.0(4) 1_555 1_555 1_555 yes CO O1 C5 128.2(5) 1_555 1_555 1_555 yes PB O2 CO 96.2(2) 1_555 1_555 1_555 yes PB O2 C22 129.0(5) 1_555 1_555 1_555 yes CO O2 C22 125.7(5) 1_555 1_555 1_555 yes PB O3 CO 79.4(2) 1_555 1_555 1_555 yes PB O3 C29 99.1(6) 1_555 1_555 1_555 yes CO O3 C29 129.6(6) 1_555 1_555 1_555 yes PB O4 CL1 131.7(5) 1_555 1_555 1_555 yes CO N1 C8 124.8(6) 1_555 1_555 1_555 yes CO N1 C9 114.5(5) 1_555 1_555 1_555 yes C8 N1 C9 120.7(7) 1_555 1_555 1_555 yes CO N2 C12 115.2(5) 1_555 1_555 1_555 yes CO N2 C15 124.1(6) 1_555 1_555 1_555 yes C12 N2 C15 119.7(7) 1_555 1_555 1_555 yes PB N3 C23 128.0(6) 1_555 1_555 1_555 yes PB N3 C24 114.1(5) 1_555 1_555 1_555 yes C23 N3 C24 115.4(7) 1_555 1_555 1_555 yes PB N4 C25 107.7(5) 1_555 1_555 1_555 yes PB N4 C26 113.3(6) 1_555 1_555 1_555 yes PB N4 H30 106.7(5) 1_555 1_555 1_555 no C25 N4 C26 115.5(8) 1_555 1_555 1_555 yes C25 N4 H30 106.4(8) 1_555 1_555 1_555 no C26 N4 H30 106.7(7) 1_555 1_555 1_555 no PB N5 C27 113.7(5) 1_555 1_555 1_555 yes PB N5 C28 125.0(6) 1_555 1_555 1_555 yes C27 N5 C28 119.0(7) 1_555 1_555 1_555 yes C2 C1 H1 109(1) 1_555 1_555 1_555 no C2 C1 H2 109(1) 1_555 1_555 1_555 no C2 C1 H3 109.2(9) 1_555 1_555 1_555 no H1 C1 H2 109(1) 1_555 1_555 1_555 no H1 C1 H3 108(1) 1_555 1_555 1_555 no H2 C1 H3 109(1) 1_555 1_555 1_555 no C1 C2 C3 122.1(10) 1_555 1_555 1_555 yes C1 C2 C7 121.1(9) 1_555 1_555 1_555 yes C3 C2 C7 116.7(8) 1_555 1_555 1_555 yes C2 C3 C4 122.9(8) 1_555 1_555 1_555 yes C2 C3 H4 118.2(9) 1_555 1_555 1_555 no C4 C3 H4 118.9(9) 1_555 1_555 1_555 no C3 C4 C5 119.2(7) 1_555 1_555 1_555 yes C3 C4 C8 116.9(7) 1_555 1_555 1_555 yes C5 C4 C8 123.8(7) 1_555 1_555 1_555 yes O1 C5 C4 121.4(7) 1_555 1_555 1_555 yes O1 C5 C6 120.6(7) 1_555 1_555 1_555 yes C4 C5 C6 117.9(7) 1_555 1_555 1_555 yes C5 C6 C7 120.1(8) 1_555 1_555 1_555 yes C5 C6 C28 122.9(7) 1_555 1_555 1_555 yes C7 C6 C28 116.9(7) 1_555 1_555 1_555 yes C2 C7 C6 122.8(8) 1_555 1_555 1_555 yes C2 C7 H5 118.9(9) 1_555 1_555 1_555 no C6 C7 H5 118.3(9) 1_555 1_555 1_555 no N1 C8 C4 126.3(7) 1_555 1_555 1_555 yes N1 C8 H6 116.6(9) 1_555 1_555 1_555 no C4 C8 H6 117.2(8) 1_555 1_555 1_555 no N1 C9 C10 106.6(7) 1_555 1_555 1_555 yes N1 C9 C11 113.4(8) 1_555 1_555 1_555 yes N1 C9 C12 104.5(6) 1_555 1_555 1_555 yes C10 C9 C11 110.0(8) 1_555 1_555 1_555 yes C10 C9 C12 109.9(8) 1_555 1_555 1_555 yes C11 C9 C12 112.1(8) 1_555 1_555 1_555 yes C9 C10 H7 109(1) 1_555 1_555 1_555 no C9 C10 H8 109.7(9) 1_555 1_555 1_555 no C9 C10 H9 109.7(8) 1_555 1_555 1_555 no H7 C10 H8 109.6(9) 1_555 1_555 1_555 no H7 C10 H9 109(1) 1_555 1_555 1_555 no H8 C10 H9 109(1) 1_555 1_555 1_555 no C9 C11 H10 110.5(9) 1_555 1_555 1_555 no C9 C11 H11 109.7(9) 1_555 1_555 1_555 no C9 C11 H12 109.0(9) 1_555 1_555 1_555 no H10 C11 H11 109(1) 1_555 1_555 1_555 no H10 C11 H12 109.4(9) 1_555 1_555 1_555 no H11 C11 H12 108(1) 1_555 1_555 1_555 no N2 C12 C9 105.1(6) 1_555 1_555 1_555 yes N2 C12 C13 110.0(8) 1_555 1_555 1_555 yes N2 C12 C14 105.8(7) 1_555 1_555 1_555 yes C9 C12 C13 112.2(8) 1_555 1_555 1_555 yes C9 C12 C14 111.0(8) 1_555 1_555 1_555 yes C13 C12 C14 112.4(9) 1_555 1_555 1_555 yes C12 C13 H13 109.4(10) 1_555 1_555 1_555 no C12 C13 H14 109.8(10) 1_555 1_555 1_555 no C12 C13 H15 109(1) 1_555 1_555 1_555 no H13 C13 H14 109(1) 1_555 1_555 1_555 no H13 C13 H15 109(1) 1_555 1_555 1_555 no H14 C13 H15 109(1) 1_555 1_555 1_555 no C12 C14 H16 109.4(9) 1_555 1_555 1_555 no C12 C14 H17 109.2(9) 1_555 1_555 1_555 no C12 C14 H18 109.6(10) 1_555 1_555 1_555 no H16 C14 H17 109(1) 1_555 1_555 1_555 no H16 C14 H18 109(1) 1_555 1_555 1_555 no H17 C14 H18 109(1) 1_555 1_555 1_555 no N2 C15 C16 127.2(7) 1_555 1_555 1_555 yes N2 C15 H19 116.3(8) 1_555 1_555 1_555 no C16 C15 H19 116.5(8) 1_555 1_555 1_555 no C15 C16 C17 116.1(7) 1_555 1_555 1_555 yes C15 C16 C22 122.5(7) 1_555 1_555 1_555 yes C17 C16 C22 121.2(7) 1_555 1_555 1_555 yes C16 C17 C18 123.3(8) 1_555 1_555 1_555 yes C16 C17 H20 118.8(8) 1_555 1_555 1_555 no C18 C17 H20 117.9(8) 1_555 1_555 1_555 no C17 C18 C19 121.6(9) 1_555 1_555 1_555 yes C17 C18 C20 116.4(8) 1_555 1_555 1_555 yes C19 C18 C20 121.9(9) 1_555 1_555 1_555 yes C18 C19 H21 108(1) 1_555 1_555 1_555 no C18 C19 H22 109.8(10) 1_555 1_555 1_555 no C18 C19 H23 108.5(9) 1_555 1_555 1_555 no H21 C19 H22 110.4(10) 1_555 1_555 1_555 no H21 C19 H23 109(1) 1_555 1_555 1_555 no H22 C19 H23 109(1) 1_555 1_555 1_555 no C18 C20 C21 123.7(8) 1_555 1_555 1_555 yes C18 C20 H24 118.4(8) 1_555 1_555 1_555 no C21 C20 H24 118.0(9) 1_555 1_555 1_555 no C20 C21 C22 120.9(7) 1_555 1_555 1_555 yes C20 C21 C23 113.5(7) 1_555 1_555 1_555 yes C22 C21 C23 125.6(8) 1_555 1_555 1_555 yes O2 C22 C16 123.7(7) 1_555 1_555 1_555 yes O2 C22 C21 121.8(7) 1_555 1_555 1_555 yes C16 C22 C21 114.4(7) 1_555 1_555 1_555 yes N3 C23 C21 131.5(8) 1_555 1_555 1_555 yes N3 C23 H25 114.4(9) 1_555 1_555 1_555 no C21 C23 H25 114.1(8) 1_555 1_555 1_555 no N3 C24 C25 111.5(8) 1_555 1_555 1_555 yes N3 C24 H26 108.5(8) 1_555 1_555 1_555 no N3 C24 H27 108.9(9) 1_555 1_555 1_555 no C25 C24 H26 109.3(9) 1_555 1_555 1_555 no C25 C24 H27 109.1(9) 1_555 1_555 1_555 no H26 C24 H27 109.5(9) 1_555 1_555 1_555 no N4 C25 C24 111.4(8) 1_555 1_555 1_555 yes N4 C25 H28 110.4(9) 1_555 1_555 1_555 no N4 C25 H29 110.4(9) 1_555 1_555 1_555 no C24 C25 H28 107.3(9) 1_555 1_555 1_555 no C24 C25 H29 107.3(9) 1_555 1_555 1_555 no H28 C25 H29 110.0(9) 1_555 1_555 1_555 no N4 C26 C27 111.7(8) 1_555 1_555 1_555 yes N4 C26 H31 109.3(10) 1_555 1_555 1_555 no N4 C26 H32 109.2(9) 1_555 1_555 1_555 no C27 C26 H31 109.0(9) 1_555 1_555 1_555 no C27 C26 H32 108.2(9) 1_555 1_555 1_555 no H31 C26 H32 109.5(9) 1_555 1_555 1_555 no N5 C27 C26 109.9(8) 1_555 1_555 1_555 yes N5 C27 H33 110.1(9) 1_555 1_555 1_555 no N5 C27 H34 109.4(8) 1_555 1_555 1_555 no C26 C27 H33 109.2(9) 1_555 1_555 1_555 no C26 C27 H34 108.9(9) 1_555 1_555 1_555 no H33 C27 H34 109.2(10) 1_555 1_555 1_555 no N5 C28 C6 131.1(7) 1_555 1_555 1_555 yes N5 C28 H35 113.9(8) 1_555 1_555 1_555 no C6 C28 H35 115.0(8) 1_555 1_555 1_555 no O3 C29 H36 109.6(9) 1_555 1_555 1_555 no O3 C29 H37 109.3(10) 1_555 1_555 1_555 no O3 C29 H38 109.8(10) 1_555 1_555 1_555 no H36 C29 H37 109(1) 1_555 1_555 1_555 no H36 C29 H38 109(1) 1_555 1_555 1_555 no H37 C29 H38 109(1) 1_555 1_555 1_555 no O12 C30 H39 114(1) 1_555 1_555 1_555 no O12 C30 H40 114(1) 1_555 1_555 1_555 no O12 C30 H41 110(1) 1_555 1_555 1_555 no H39 C30 H40 107(1) 1_555 1_555 1_555 no H39 C30 H41 104(1) 1_555 1_555 1_555 no H40 C30 H41 103(1) 1_555 1_555 1_555 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 PB O1 2.529(5) 1_555 1_555 ? PB O2 2.668(5) 1_555 1_555 ? PB O3 3.088(8) 1_555 1_555 ? PB O4 3.011(9) 1_555 1_555 ? PB N3 2.514(7) 1_555 1_555 ? PB N4 2.560(7) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_[{CoPb(L1) #------------------------------------------------------------------------------ _audit_creation_date 'Thu Dec 17 14:22:18 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 2563.91 _chemical_formula_analytical ? _chemical_formula_sum 'C108 H105 B2 Cl2 Co2 N16 O19.50 Pb2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 44.812(7) _cell_length_b 27.865(7) _cell_length_c 18.344(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 22906(6) _cell_formula_units_Z 8 _cell_measurement_temperature -120.0 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _exptl_crystal_description 'unknown' _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.487 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 10264.00 _exptl_absorpt_coefficient_mu 33.38 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature -120.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K( _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device 'Rigaku RAXISIV' _diffrn_measurement_method _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l _diffrn_reflns_number 14160 _reflns_number_total 14160 _reflns_number_observed 4731 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 52 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ 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 Co 0 16 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pb 0 16 -3.394 10.111 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 864 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 840 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 128 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 156 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 16 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; B 0 16 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Pb(1) 0.37043(3) 0.01784(4) 0.32788(7) 0.0527(4) Uani d . 1.00 . Pb(2) 0.21614(3) 0.10970(4) 0.13420(7) 0.0481(4) Uani d . 1.00 . Co(1) 0.35186(9) 0.1132(1) 0.2159(2) 0.038(1) Uani d . 1.00 . Co(2) 0.26902(9) 0.0311(1) 0.2011(2) 0.037(1) Uani d . 1.00 . Cl(1) 0.3160(2) -0.0475(3) 0.4684(5) 0.058(3) Uiso d . 1.00 . Cl(2) 0.2745(2) 0.1784(3) 0.7546(5) 0.057(3) Uiso d . 1.00 . O(1) 0.3288(4) 0.0554(6) 0.204(1) 0.042(7) Uani d . 1.00 . O(2) 0.3041(4) 0.0534(7) 0.246(1) 0.043(7) Uani d . 1.00 . O(3) 0.3512(4) 0.1024(6) 0.3205(10) 0.040(5) Uiso d . 1.00 . O(4) 0.3856(4) 0.0703(7) 0.216(1) 0.047(6) Uiso d . 1.00 . O(5) 0.3244(6) 0.0011(9) 0.451(1) 0.099(9) Uiso d . 1.00 . O(6) 0.2868(5) -0.0498(8) 0.486(1) 0.067(7) Uiso d . 1.00 . O(7) 0.3232(7) -0.077(1) 0.408(2) 0.14(1) Uiso d . 1.00 . O(8) 0.3336(5) -0.0639(8) 0.531(1) 0.083(8) Uiso d . 1.00 . O(9) 0.2474(4) 0.0844(6) 0.2401(10) 0.035(5) Uiso d . 1.00 . O(10) 0.2682(4) 0.0689(6) 0.1134(10) 0.037(5) Uiso d . 1.00 . O(11) 0.2489(6) 0.1642(9) 0.721(1) 0.101(9) Uiso d . 1.00 . O(12) 0.2862(6) 0.2174(9) 0.715(1) 0.099(9) Uiso d . 1.00 . O(13) 0.2642(7) 0.192(1) 0.819(2) 0.14(1) Uiso d . 1.00 . O(14) 0.2931(6) 0.1394(9) 0.760(1) 0.095(8) Uiso d . 1.00 . O(15) 0.083(1) -0.014(2) 0.258(3) 0.12(1) Uiso d . 0.50 . O(16) 0.1162(8) -0.022(1) 0.200(2) 0.18(1) Uiso d . 1.00 . O(17) 0.610(2) 0.055(3) 0.108(4) 0.18(1) Uiso d . 0.50 . O(18) 0.486(1) 0.029(2) 0.530(4) 0.16(1) Uiso d . 0.50 . O(19) 0.4934(9) 0.094(1) 0.524(2) 0.20(1) Uiso d . 1.00 . O(20) 0.6236(9) 0.206(1) 0.034(2) 0.18(1) Uiso d . 1.00 . O(21) 0.1565(7) 0.165(1) 0.531(2) 0.16(1) Uiso d . 1.00 . N(1) 0.3189(6) 0.1535(9) 0.216(1) 0.054(8) Uiso d . 1.00 . N(2) 0.3524(5) 0.1234(8) 0.113(1) 0.033(6) Uiso d . 1.00 . N(3) 0.4253(5) 0.0093(9) 0.300(1) 0.053(8) Uiso d . 1.00 . N(4) 0.3968(6) -0.0388(10) 0.422(2) 0.072(9) Uiso d . 1.00 . N(5) 0.3838(6) 0.0608(9) 0.444(1) 0.048(7) Uiso d . 1.00 . N(6) 0.3785(6) 0.1667(8) 0.229(1) 0.050(7) Uiso d . 1.00 . N(7) 0.3785(8) -0.072(1) 0.233(2) 0.11(1) Uiso d . 1.00 . N(8) 0.2659(6) -0.0066(9) 0.283(1) 0.063(8) Uiso d . 1.00 . N(9) 0.2911(5) -0.0199(8) 0.161(1) 0.042(6) Uiso d . 1.00 . N(10) 0.2436(5) 0.1510(9) 0.032(1) 0.044(7) Uiso d . 1.00 . N(11) 0.1853(6) 0.1839(9) 0.098(1) 0.059(8) Uiso d . 1.00 . N(12) 0.2282(5) 0.1785(8) 0.216(1) 0.035(6) Uiso d . 1.00 . N(13) 0.2302(6) -0.0011(9) 0.164(1) 0.061(8) Uiso d . 1.00 . N(14) 0.063(1) 0.117(2) 0.492(3) 0.24(1) Uiso d . 1.00 . N(15) 0.6833(7) 0.239(1) 0.645(2) 0.09(1) Uiso d . 1.00 . N(16) 0.998(2) 0.077(3) 0.692(5) 0.502(5) Uiso d . 1.00 . C(1) 0.2966(8) 0.225(1) 0.532(2) 0.07(1) Uiso d . 1.00 . C(2) 0.3108(7) 0.193(1) 0.476(2) 0.057(10) Uiso d . 1.00 . C(3) 0.3046(7) 0.196(1) 0.402(2) 0.047(9) Uiso d . 1.00 . C(4) 0.3173(6) 0.1650(10) 0.347(2) 0.037(8) Uiso d . 1.00 . C(5) 0.3382(7) 0.132(1) 0.369(2) 0.050(9) Uiso d . 1.00 . C(6) 0.3465(6) 0.125(1) 0.444(2) 0.041(8) Uiso d . 1.00 . C(7) 0.3309(7) 0.159(1) 0.493(2) 0.047(9) Uiso d . 1.00 . C(8) 0.3090(8) 0.174(1) 0.272(2) 0.06(1) Uiso d . 1.00 . C(9) 0.3041(6) 0.161(1) 0.146(2) 0.046(9) Uiso d . 1.00 . C(10) 0.3308(7) 0.159(1) 0.094(2) 0.057(10) Uiso d . 1.00 . C(11) 0.3703(7) 0.105(1) 0.071(2) 0.054(9) Uiso d . 1.00 . C(12) 0.3925(8) 0.070(1) 0.081(2) 0.07(1) Uiso d . 1.00 . C(13) 0.418(1) 0.051(2) 0.026(3) 0.12(1) Uiso d . 1.00 . C(14) 0.441(1) 0.029(2) 0.039(3) 0.12(1) Uiso d . 1.00 . C(15) 0.465(1) 0.022(2) -0.026(3) 0.15(1) Uiso d . 1.00 . C(16) 0.4483(8) 0.020(1) 0.110(2) 0.09(1) Uiso d . 1.00 . C(17) 0.4276(7) 0.026(1) 0.170(2) 0.055(9) Uiso d . 1.00 . C(18) 0.4022(8) 0.057(1) 0.158(2) 0.06(1) Uiso d . 1.00 . C(19) 0.4387(7) 0.010(1) 0.239(2) 0.060(10) Uiso d . 1.00 . C(20) 0.4425(8) -0.016(1) 0.357(2) 0.09(1) Uiso d . 1.00 . C(21) 0.4260(8) -0.054(1) 0.391(2) 0.08(1) Uiso d . 1.00 . C(22) 0.4017(8) -0.014(1) 0.491(2) 0.07(1) Uiso d . 1.00 . C(23) 0.4067(7) 0.038(1) 0.488(2) 0.059(10) Uiso d . 1.00 . C(24) 0.3682(6) 0.0935(10) 0.472(1) 0.036(8) Uiso d . 1.00 . C(25) 0.3957(7) 0.196(1) 0.244(2) 0.038(8) Uiso d . 1.00 . C(26) 0.4185(7) 0.235(1) 0.257(2) 0.049(9) Uiso d . 1.00 . C(27) 0.3764(9) -0.065(1) 0.171(3) 0.09(1) Uiso d . 1.00 . C(28) 0.385(2) -0.054(3) 0.086(4) 0.287(9) Uiso d . 1.00 . C(29) 0.2362(8) 0.129(1) 0.542(2) 0.08(1) Uiso d . 1.00 . C(30) 0.2402(7) 0.117(1) 0.460(2) 0.059(10) Uiso d . 1.00 . C(31) 0.2473(7) 0.072(1) 0.440(2) 0.047(9) Uiso d . 1.00 . C(32) 0.2514(6) 0.059(1) 0.364(2) 0.046(8) Uiso d . 1.00 . C(33) 0.2464(6) 0.094(1) 0.310(2) 0.037(8) Uiso d . 1.00 . C(34) 0.2387(7) 0.139(1) 0.335(2) 0.048(9) Uiso d . 1.00 . C(35) 0.2347(7) 0.150(1) 0.408(2) 0.049(9) Uiso d . 1.00 . C(36) 0.2570(7) 0.007(1) 0.344(2) 0.048(9) Uiso d . 1.00 . C(37) 0.2726(7) -0.057(1) 0.271(2) 0.050(9) Uiso d . 1.00 . C(38) 0.2963(7) -0.058(1) 0.218(2) 0.062(10) Uiso d . 1.00 . C(39) 0.3025(7) -0.020(1) 0.096(2) 0.065(10) Uiso d . 1.00 . C(40) 0.2988(6) 0.014(1) 0.041(2) 0.044(8) Uiso d . 1.00 . C(41) 0.3132(7) 0.006(1) -0.024(2) 0.053(9) Uiso d . 1.00 . C(42) 0.3109(7) 0.037(1) -0.083(2) 0.046(9) Uiso d . 1.00 . C(43) 0.3245(7) 0.028(1) -0.157(2) 0.08(1) Uiso d . 1.00 . C(44) 0.2946(7) 0.078(1) -0.073(2) 0.049(9) Uiso d . 1.00 . C(45) 0.2797(7) 0.087(1) -0.008(2) 0.053(9) Uiso d . 1.00 . C(46) 0.2822(6) 0.0567(10) 0.052(2) 0.035(8) Uiso d . 1.00 . C(47) 0.2608(6) 0.132(1) -0.013(2) 0.039(8) Uiso d . 1.00 . C(48) 0.2265(7) 0.193(1) 0.005(2) 0.045(9) Uiso d . 1.00 . C(49) 0.1934(8) 0.191(1) 0.019(2) 0.06(1) Uiso d . 1.00 . C(50) 0.1913(6) 0.227(1) 0.145(2) 0.047(9) Uiso d . 1.00 . C(51) 0.2229(7) 0.226(1) 0.179(2) 0.062(10) Uiso d . 1.00 . C(52) 0.2316(7) 0.178(1) 0.283(2) 0.059(10) Uiso d . 1.00 . C(53) 0.2131(7) -0.025(1) 0.144(2) 0.050(9) Uiso d . 1.00 . C(54) 0.1886(9) -0.058(1) 0.115(2) 0.09(1) Uiso d . 1.00 . C(55) 0.0824(8) 0.223(1) 0.182(2) 0.07(1) Uiso d . 1.00 . C(56) 0.0580(8) 0.241(1) 0.219(2) 0.07(1) Uiso d . 1.00 . C(57) 0.0536(9) 0.293(2) 0.234(2) 0.10(1) Uiso d . 1.00 . C(58) 0.0709(9) 0.327(1) 0.211(2) 0.09(1) Uiso d . 1.00 . C(59) 0.0981(10) 0.309(2) 0.175(3) 0.11(1) Uiso d . 1.00 . C(60) 0.1034(8) 0.260(1) 0.158(2) 0.08(1) Uiso d . 1.00 . C(61) 0.1214(7) 0.146(1) 0.196(2) 0.056(9) Uiso d . 1.00 . C(62) 0.1336(7) 0.169(1) 0.252(2) 0.057(9) Uiso d . 1.00 . C(63) 0.1591(8) 0.148(1) 0.287(2) 0.07(1) Uiso d . 1.00 . C(64) 0.1683(8) 0.104(1) 0.270(2) 0.07(1) Uiso d . 1.00 . C(65) 0.1527(8) 0.078(1) 0.215(2) 0.08(1) Uiso d . 1.00 . C(66) 0.1295(7) 0.098(1) 0.176(2) 0.057(9) Uiso d . 1.00 . C(67) 0.0893(9) 0.168(1) 0.065(2) 0.08(1) Uiso d . 1.00 . C(68) 0.1139(8) 0.152(1) 0.024(2) 0.061(10) Uiso d . 1.00 . C(69) 0.1153(7) 0.161(1) -0.050(2) 0.054(9) Uiso d . 1.00 . C(70) 0.0907(8) 0.179(1) -0.086(2) 0.07(1) Uiso d . 1.00 . C(71) 0.0668(9) 0.192(1) -0.049(2) 0.08(1) Uiso d . 1.00 . C(72) 0.0651(8) 0.187(1) 0.025(2) 0.07(1) Uiso d . 1.00 . C(73) 0.0607(8) 0.126(1) 0.184(2) 0.08(1) Uiso d . 1.00 . C(74) 0.0460(9) 0.095(1) 0.137(2) 0.10(1) Uiso d . 1.00 . C(75) 0.0285(10) 0.061(2) 0.174(3) 0.11(1) Uiso d . 1.00 . C(76) 0.024(1) 0.056(2) 0.245(3) 0.11(1) Uiso d . 1.00 . C(77) 0.0353(9) 0.087(1) 0.290(2) 0.09(1) Uiso d . 1.00 . C(78) 0.0557(8) 0.123(1) 0.261(2) 0.08(1) Uiso d . 1.00 . C(79) 0.9046(7) 0.276(1) 0.042(2) 0.042(9) Uiso d . 1.00 . C(80) 0.8749(7) 0.266(1) 0.060(2) 0.049(9) Uiso d . 1.00 . C(81) 0.8575(8) 0.299(1) 0.103(2) 0.08(1) Uiso d . 1.00 . C(82) 0.8682(8) 0.343(1) 0.132(2) 0.08(1) Uiso d . 1.00 . C(83) 0.8977(8) 0.351(1) 0.116(2) 0.059(10) Uiso d . 1.00 . C(84) 0.9156(7) 0.319(1) 0.070(2) 0.064(10) Uiso d . 1.00 . C(85) 0.9496(7) 0.269(1) -0.053(2) 0.046(9) Uiso d . 1.00 . C(86) 0.9450(7) 0.316(1) -0.082(2) 0.058(10) Uiso d . 1.00 . C(87) 0.9642(7) 0.342(1) -0.135(2) 0.063(9) Uiso d . 1.00 . C(88) 0.9882(7) 0.319(1) -0.155(2) 0.060(10) Uiso d . 1.00 . C(89) 0.9959(8) 0.273(1) -0.135(2) 0.08(1) Uiso d . 1.00 . C(90) 0.9732(8) 0.248(1) -0.083(2) 0.067(10) Uiso d . 1.00 . C(91) 0.9404(7) 0.206(1) 0.055(2) 0.051(9) Uiso d . 1.00 . C(92) 0.9695(7) 0.212(1) 0.087(2) 0.050(9) Uiso d . 1.00 . C(93) 0.9825(7) 0.178(1) 0.138(2) 0.065(10) Uiso d . 1.00 . C(94) 0.9640(8) 0.140(1) 0.164(2) 0.07(1) Uiso d . 1.00 . C(95) 0.9377(7) 0.135(1) 0.137(2) 0.052(9) Uiso d . 1.00 . C(96) 0.9250(6) 0.165(1) 0.085(2) 0.044(9) Uiso d . 1.00 . C(97) 0.9044(7) 0.211(1) -0.062(2) 0.050(9) Uiso d . 1.00 . C(98) 0.9148(7) 0.166(1) -0.088(2) 0.063(10) Uiso d . 1.00 . C(99) 0.9012(10) 0.138(1) -0.142(2) 0.10(1) Uiso d . 1.00 . C(100) 0.8771(9) 0.157(1) -0.172(2) 0.08(1) Uiso d . 1.00 . C(101) 0.8665(9) 0.198(1) -0.154(2) 0.10(1) Uiso d . 1.00 . C(102) 0.8823(8) 0.226(1) -0.099(2) 0.061(10) Uiso d . 1.00 . C(103) 0.6761(8) 0.206(1) 0.680(2) 0.07(1) Uiso d . 1.00 . C(104) 0.6693(9) 0.163(1) 0.722(2) 0.09(1) Uiso d . 1.00 . C(105) 0.993(1) 0.113(2) 0.736(3) 0.17(1) Uiso d . 1.00 . C(106) 0.9703(10) 0.156(1) 0.736(2) 0.10(1) Uiso d . 1.00 . C(107) 0.031(2) 0.120(3) 0.525(4) 0.287(9) Uiso d . 1.00 . C(108) 0.027(1) 0.170(2) 0.533(3) 0.17(1) Uiso d . 1.00 . B(1) 0.0867(10) 0.165(2) 0.160(3) 0.08(1) Uiso d . 1.00 . B(2) 0.9232(9) 0.242(1) -0.003(2) 0.05(1) Uiso d . 1.00 . H(1) 0.3030 0.2560 0.5156 0.0968 Uiso calc . 1.00 . H(2) 0.3042 0.2165 0.5752 0.0968 Uiso calc . 1.00 . H(3) 0.2763 0.2212 0.5256 0.0968 Uiso calc . 1.00 . H(4) 0.2903 0.2174 0.3902 0.0741 Uiso calc . 1.00 . H(5) 0.3371 0.1565 0.5437 0.0613 Uiso calc . 1.00 . H(6) 0.2939 0.1979 0.2654 0.0677 Uiso calc . 1.00 . H(7) 0.2980 0.1943 0.1410 0.0518 Uiso calc . 1.00 . H(8) 0.2908 0.1401 0.1328 0.0518 Uiso calc . 1.00 . H(9) 0.3241 0.1479 0.0468 0.0707 Uiso calc . 1.00 . H(10) 0.3412 0.1877 0.0886 0.0707 Uiso calc . 1.00 . H(11) 0.3695 0.1171 0.0234 0.0602 Uiso calc . 1.00 . H(12) 0.4139 0.0719 -0.0174 0.1016 Uiso calc . 1.00 . H(13) 0.4786 0.0405 -0.0140 0.2238 Uiso calc . 1.00 . H(14) 0.4654 -0.0100 -0.0295 0.2238 Uiso calc . 1.00 . H(15) 0.4524 0.0347 -0.0686 0.2238 Uiso calc . 1.00 . H(16) 0.4626 -0.0008 0.1212 0.1472 Uiso calc . 1.00 . H(17) 0.4585 -0.0046 0.2357 0.0865 Uiso calc . 1.00 . H(18) 0.4605 -0.0303 0.3301 0.1104 Uiso calc . 1.00 . H(19) 0.4502 0.0055 0.3898 0.1104 Uiso calc . 1.00 . H(20) 0.4210 -0.0788 0.3526 0.1393 Uiso calc . 1.00 . H(21) 0.4374 -0.0698 0.4259 0.1393 Uiso calc . 1.00 . H(22) 0.3854 -0.0676 0.4293 0.0933 Uiso calc . 1.00 . H(23) 0.4183 -0.0284 0.5148 0.0883 Uiso calc . 1.00 . H(24) 0.3840 -0.0208 0.5194 0.0883 Uiso calc . 1.00 . H(25) 0.4246 0.0442 0.4654 0.0783 Uiso calc . 1.00 . H(26) 0.4057 0.0504 0.5356 0.0783 Uiso calc . 1.00 . H(27) 0.3723 0.1042 0.5224 0.0600 Uiso calc . 1.00 . H(28) 0.4377 0.2226 0.2615 0.0689 Uiso calc . 1.00 . H(29) 0.4135 0.2522 0.3018 0.0689 Uiso calc . 1.00 . H(30) 0.4181 0.2588 0.2186 0.0689 Uiso calc . 1.00 . H(31) 0.4056 -0.0598 0.0877 0.2157 Uiso calc . 1.00 . H(32) 0.3785 -0.0934 0.0749 0.2157 Uiso calc . 1.00 . H(33) 0.3741 -0.0381 0.0754 0.2157 Uiso calc . 1.00 . H(34) 0.2564 0.1218 0.5642 0.0875 Uiso calc . 1.00 . H(35) 0.2331 0.1614 0.5475 0.0875 Uiso calc . 1.00 . H(36) 0.2227 0.1092 0.5617 0.0875 Uiso calc . 1.00 . H(37) 0.2291 0.1814 0.4229 0.0469 Uiso calc . 1.00 . H(38) 0.2512 0.0479 0.4741 0.0890 Uiso calc . 1.00 . H(39) 0.2794 -0.0708 0.3166 0.0702 Uiso calc . 1.00 . H(40) 0.2549 -0.0731 0.2571 0.0702 Uiso calc . 1.00 . H(41) 0.3138 -0.0531 0.2397 0.0612 Uiso calc . 1.00 . H(42) 0.2942 -0.0868 0.1926 0.0612 Uiso calc . 1.00 . H(43) 0.3118 -0.0500 0.0899 0.0660 Uiso calc . 1.00 . H(44) 0.3244 -0.0232 -0.0282 0.0729 Uiso calc . 1.00 . H(45) 0.3344 -0.0033 -0.1560 0.0998 Uiso calc . 1.00 . H(46) 0.3387 0.0512 -0.1693 0.0998 Uiso calc . 1.00 . H(47) 0.3096 0.0261 -0.1943 0.0998 Uiso calc . 1.00 . H(48) 0.2950 0.1032 -0.1086 0.0571 Uiso calc . 1.00 . H(49) 0.2632 0.1508 -0.0588 0.0446 Uiso calc . 1.00 . H(50) 0.2334 0.2217 0.0278 0.0548 Uiso calc . 1.00 . H(51) 0.2282 0.1964 -0.0465 0.0548 Uiso calc . 1.00 . H(52) 0.1852 0.1645 -0.0057 0.0652 Uiso calc . 1.00 . H(53) 0.1841 0.2197 0.0044 0.0652 Uiso calc . 1.00 . H(54) 0.1661 0.1767 0.1006 0.0642 Uiso calc . 1.00 . H(55) 0.1773 0.2274 0.1819 0.0607 Uiso calc . 1.00 . H(56) 0.1907 0.2551 0.1164 0.0607 Uiso calc . 1.00 . H(57) 0.2238 0.2501 0.2167 0.0718 Uiso calc . 1.00 . H(58) 0.2376 0.2305 0.1450 0.0718 Uiso calc . 1.00 . H(59) 0.2269 0.2088 0.3083 0.0724 Uiso calc . 1.00 . H(60) 0.1742 -0.0634 0.1545 0.1247 Uiso calc . 1.00 . H(61) 0.1972 -0.0894 0.1052 0.1247 Uiso calc . 1.00 . H(62) 0.1793 -0.0460 0.0752 0.1247 Uiso calc . 1.00 . H(63) 0.2536 -0.0153 0.3860 0.0591 Uiso calc . 1.00 . H(64) 0.0411 0.2173 0.2377 0.0780 Uiso calc . 1.00 . H(65) 0.0347 0.3005 0.2590 0.1071 Uiso calc . 1.00 . H(66) 0.0680 0.3570 0.2205 0.0912 Uiso calc . 1.00 . H(67) 0.1129 0.3322 0.1583 0.1135 Uiso calc . 1.00 . H(68) 0.1226 0.2487 0.1359 0.0891 Uiso calc . 1.00 . H(69) 0.1268 0.2005 0.2718 0.0734 Uiso calc . 1.00 . H(70) 0.1687 0.1636 0.3297 0.0670 Uiso calc . 1.00 . H(71) 0.1872 0.0907 0.2919 0.0989 Uiso calc . 1.00 . H(72) 0.1574 0.0471 0.2046 0.0655 Uiso calc . 1.00 . H(73) 0.1197 0.0837 0.1363 0.0737 Uiso calc . 1.00 . H(74) 0.1319 0.1397 0.0468 0.0599 Uiso calc . 1.00 . H(75) 0.1336 0.1536 -0.0767 0.0652 Uiso calc . 1.00 . H(76) 0.0904 0.1812 -0.1399 0.0846 Uiso calc . 1.00 . H(77) 0.0483 0.2071 -0.0707 0.0724 Uiso calc . 1.00 . H(78) 0.0480 0.1967 0.0574 0.0761 Uiso calc . 1.00 . H(79) 0.0474 0.1004 0.0835 0.0997 Uiso calc . 1.00 . H(80) 0.0197 0.0367 0.1429 0.1082 Uiso calc . 1.00 . H(81) 0.0104 0.0332 0.2651 0.1358 Uiso calc . 1.00 . H(82) 0.0324 0.0902 0.3446 0.1125 Uiso calc . 1.00 . H(83) 0.0654 0.1493 0.2913 0.0911 Uiso calc . 1.00 . H(84) 0.8667 0.2363 0.0465 0.0618 Uiso calc . 1.00 . H(85) 0.8358 0.2878 0.1135 0.0946 Uiso calc . 1.00 . H(86) 0.8549 0.3641 0.1573 0.0808 Uiso calc . 1.00 . H(87) 0.9063 0.3758 0.1428 0.0809 Uiso calc . 1.00 . H(88) 0.9364 0.3311 0.0600 0.0829 Uiso calc . 1.00 . H(89) 0.9263 0.3306 -0.0661 0.0613 Uiso calc . 1.00 . H(90) 0.9581 0.3699 -0.1522 0.0598 Uiso calc . 1.00 . H(91) 1.0028 0.3353 -0.1873 0.0845 Uiso calc . 1.00 . H(92) 1.0140 0.2556 -0.1478 0.0860 Uiso calc . 1.00 . H(93) 0.9775 0.2125 -0.0758 0.0657 Uiso calc . 1.00 . H(94) 0.9802 0.2450 0.0751 0.0585 Uiso calc . 1.00 . H(95) 1.0060 0.1887 0.1523 0.0671 Uiso calc . 1.00 . H(96) 0.9737 0.1247 0.2035 0.0755 Uiso calc . 1.00 . H(97) 0.9279 0.1089 0.1572 0.0664 Uiso calc . 1.00 . H(98) 0.9047 0.1610 0.0691 0.0535 Uiso calc . 1.00 . H(99) 0.9349 0.1528 -0.0689 0.0562 Uiso calc . 1.00 . H(100) 0.9095 0.1086 -0.1659 0.0884 Uiso calc . 1.00 . H(101) 0.8638 0.1414 -0.2043 0.1169 Uiso calc . 1.00 . H(102) 0.8477 0.2138 -0.1738 0.0907 Uiso calc . 1.00 . H(103) 0.8760 0.2618 -0.0889 0.0677 Uiso calc . 1.00 . 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 Pb(1) 0.0655(8) 0.0367(7) 0.0559(9) 0.0006(8) -0.0011(8) 0.0069(8) Pb(2) 0.0596(8) 0.0428(7) 0.0420(8) -0.0034(8) -0.0058(8) 0.0036(8) Co(1) 0.057(3) 0.026(2) 0.030(3) -0.005(2) -0.002(2) -0.001(2) Co(2) 0.047(3) 0.027(2) 0.038(3) -0.005(2) -0.005(2) -0.001(2) O(1) 0.05(2) 0.03(1) 0.05(2) -0.01(1) -0.02(1) 0.00(1) O(2) 0.04(1) 0.05(1) 0.04(1) 0.01(1) -0.01(1) -0.01(1) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]-1 _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 4731 _refine_ls_number_parameters 643 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0650 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0709 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.278 _refine_ls_shift/esd_max 0.2240 _refine_ls_shift/esd_mean 0.0070 _refine_diff_density_min -0.98 _refine_diff_density_max 1.33 #------------------------------------------------------------------------------ _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 Pb(1) O(1) 3.12(2) 1_555 1_555 yes Pb(1) O(3) 2.51(2) 1_555 1_555 yes Pb(1) O(4) 2.61(2) 1_555 1_555 yes Pb(1) O(5) 3.09(3) 1_555 1_555 yes Pb(1) N(3) 2.52(2) 1_555 1_555 yes Pb(1) N(4) 2.62(3) 1_555 1_555 yes Pb(1) N(5) 2.51(2) 1_555 1_555 yes Pb(1) N(7) 3.06(4) 1_555 1_555 yes Pb(2) O(9) 2.50(2) 1_555 1_555 yes Pb(2) O(10) 2.62(2) 1_555 1_555 yes Pb(2) N(10) 2.53(2) 1_555 1_555 yes Pb(2) N(11) 2.57(3) 1_555 1_555 yes Pb(2) N(12) 2.49(2) 1_555 1_555 yes Pb(2) N(13) 3.20(2) 1_555 1_555 yes Co(1) O(1) 1.92(2) 1_555 1_555 yes Co(1) O(3) 1.94(2) 1_555 1_555 yes Co(1) O(4) 1.93(2) 1_555 1_555 yes Co(1) N(1) 1.86(3) 1_555 1_555 yes Co(1) N(2) 1.91(2) 1_555 1_555 yes Co(1) N(6) 1.93(2) 1_555 1_555 yes Co(2) O(2) 1.88(2) 1_555 1_555 yes Co(2) O(9) 1.91(2) 1_555 1_555 yes Co(2) O(10) 1.92(2) 1_555 1_555 yes Co(2) N(8) 1.84(3) 1_555 1_555 yes Co(2) N(9) 1.88(2) 1_555 1_555 yes Co(2) N(13) 2.08(3) 1_555 1_555 yes Cl(1) O(5) 1.44(2) 1_555 1_555 yes Cl(1) O(6) 1.35(2) 1_555 1_555 yes Cl(1) O(7) 1.41(3) 1_555 1_555 yes Cl(1) O(8) 1.46(2) 1_555 1_555 yes Cl(2) O(11) 1.36(3) 1_555 1_555 yes Cl(2) O(12) 1.41(2) 1_555 1_555 yes Cl(2) O(13) 1.33(3) 1_555 1_555 yes Cl(2) O(14) 1.38(2) 1_555 1_555 yes O(1) O(2) 1.35(2) 1_555 1_555 yes O(3) C(5) 1.35(3) 1_555 1_555 yes O(4) C(18) 1.35(4) 1_555 1_555 yes O(9) C(33) 1.30(3) 1_555 1_555 yes O(10) C(46) 1.33(3) 1_555 1_555 yes N(1) C(8) 1.25(4) 1_555 1_555 yes N(1) C(9) 1.48(3) 1_555 1_555 yes N(2) C(10) 1.42(3) 1_555 1_555 yes N(2) C(11) 1.23(3) 1_555 1_555 yes N(3) C(19) 1.27(4) 1_555 1_555 yes N(3) C(20) 1.48(4) 1_555 1_555 yes N(4) C(21) 1.49(4) 1_555 1_555 yes N(4) C(22) 1.44(4) 1_555 1_555 yes N(5) C(23) 1.46(4) 1_555 1_555 yes N(5) C(24) 1.26(3) 1_555 1_555 yes N(6) C(25) 1.16(3) 1_555 1_555 yes N(7) C(27) 1.17(5) 1_555 1_555 yes N(8) C(36) 1.25(3) 1_555 1_555 yes N(8) C(37) 1.45(4) 1_555 1_555 yes N(9) C(38) 1.52(4) 1_555 1_555 yes N(9) C(39) 1.29(3) 1_555 1_555 yes N(10) C(47) 1.24(3) 1_555 1_555 yes N(10) C(48) 1.49(3) 1_555 1_555 yes N(11) C(49) 1.52(4) 1_555 1_555 yes N(11) C(50) 1.50(3) 1_555 1_555 yes N(12) C(51) 1.51(4) 1_555 1_555 yes N(12) C(52) 1.24(3) 1_555 1_555 yes N(13) C(53) 1.08(3) 1_555 1_555 yes N(14) C(107) 1.53(9) 1_555 1_555 yes N(15) C(103) 1.16(4) 1_555 1_555 yes N(16) C(105) 1.32(10) 1_555 1_555 yes C(1) C(2) 1.51(4) 1_555 1_555 yes C(2) C(3) 1.38(4) 1_555 1_555 yes C(2) C(7) 1.35(4) 1_555 1_555 yes C(3) C(4) 1.44(4) 1_555 1_555 yes C(4) C(5) 1.37(4) 1_555 1_555 yes C(4) C(8) 1.45(4) 1_555 1_555 yes C(5) C(6) 1.44(4) 1_555 1_555 yes C(6) C(7) 1.48(4) 1_555 1_555 yes C(6) C(24) 1.40(3) 1_555 1_555 yes C(9) C(10) 1.53(4) 1_555 1_555 yes C(11) C(12) 1.40(4) 1_555 1_555 yes C(12) C(13) 1.60(5) 1_555 1_555 yes C(12) C(18) 1.52(4) 1_555 1_555 yes C(13) C(14) 1.24(6) 1_555 1_555 yes C(14) C(15) 1.60(6) 1_555 1_555 yes C(14) C(16) 1.38(5) 1_555 1_555 yes C(16) C(17) 1.44(4) 1_555 1_555 yes C(17) C(18) 1.44(4) 1_555 1_555 yes C(17) C(19) 1.43(4) 1_555 1_555 yes C(20) C(21) 1.44(5) 1_555 1_555 yes C(22) C(23) 1.47(4) 1_555 1_555 yes C(25) C(26) 1.50(4) 1_555 1_555 yes C(27) C(28) 1.62(8) 1_555 1_555 yes C(29) C(30) 1.55(4) 1_555 1_555 yes C(30) C(31) 1.36(4) 1_555 1_555 yes C(30) C(35) 1.35(4) 1_555 1_555 yes C(31) C(32) 1.44(4) 1_555 1_555 yes C(32) C(33) 1.41(4) 1_555 1_555 yes C(32) C(36) 1.53(4) 1_555 1_555 yes C(33) C(34) 1.39(4) 1_555 1_555 yes C(34) C(35) 1.39(4) 1_555 1_555 yes C(34) C(52) 1.49(4) 1_555 1_555 yes C(37) C(38) 1.44(4) 1_555 1_555 yes C(39) C(40) 1.40(4) 1_555 1_555 yes C(40) C(41) 1.38(4) 1_555 1_555 yes C(40) C(46) 1.41(4) 1_555 1_555 yes C(41) C(42) 1.39(4) 1_555 1_555 yes C(42) C(43) 1.51(4) 1_555 1_555 yes C(42) C(44) 1.37(4) 1_555 1_555 yes C(44) C(45) 1.39(4) 1_555 1_555 yes C(45) C(46) 1.39(4) 1_555 1_555 yes C(45) C(47) 1.51(4) 1_555 1_555 yes C(48) C(49) 1.50(4) 1_555 1_555 yes C(50) C(51) 1.55(4) 1_555 1_555 yes C(53) C(54) 1.52(4) 1_555 1_555 yes C(55) C(56) 1.38(4) 1_555 1_555 yes C(55) C(60) 1.46(4) 1_555 1_555 yes C(55) B(1) 1.69(5) 1_555 1_555 yes C(56) C(57) 1.49(5) 1_555 1_555 yes C(57) C(58) 1.29(5) 1_555 1_555 yes C(58) C(59) 1.48(5) 1_555 1_555 yes C(59) C(60) 1.41(5) 1_555 1_555 yes C(61) C(62) 1.34(4) 1_555 1_555 yes C(61) C(66) 1.43(4) 1_555 1_555 yes C(61) B(1) 1.76(5) 1_555 1_555 yes C(62) C(63) 1.44(4) 1_555 1_555 yes C(63) C(64) 1.32(4) 1_555 1_555 yes C(64) C(65) 1.43(4) 1_555 1_555 yes C(65) C(66) 1.37(4) 1_555 1_555 yes C(67) C(68) 1.41(4) 1_555 1_555 yes C(67) C(72) 1.40(4) 1_555 1_555 yes C(67) B(1) 1.76(6) 1_555 1_555 yes C(68) C(69) 1.38(4) 1_555 1_555 yes C(69) C(70) 1.38(4) 1_555 1_555 yes C(70) C(71) 1.31(4) 1_555 1_555 yes C(71) C(72) 1.37(5) 1_555 1_555 yes C(73) C(74) 1.39(5) 1_555 1_555 yes C(73) C(78) 1.43(4) 1_555 1_555 yes C(73) B(1) 1.64(5) 1_555 1_555 yes C(74) C(75) 1.43(5) 1_555 1_555 yes C(75) C(76) 1.32(5) 1_555 1_555 yes C(76) C(77) 1.31(5) 1_555 1_555 yes C(77) C(78) 1.45(5) 1_555 1_555 yes C(79) C(80) 1.40(4) 1_555 1_555 yes C(79) C(84) 1.39(4) 1_555 1_555 yes C(79) B(2) 1.52(5) 1_555 1_555 yes C(80) C(81) 1.44(4) 1_555 1_555 yes C(81) C(82) 1.43(4) 1_555 1_555 yes C(82) C(83) 1.38(4) 1_555 1_555 yes C(83) C(84) 1.46(4) 1_555 1_555 yes C(85) C(86) 1.44(4) 1_555 1_555 yes C(85) C(90) 1.33(4) 1_555 1_555 yes C(85) B(2) 1.68(5) 1_555 1_555 yes C(86) C(87) 1.48(4) 1_555 1_555 yes C(87) C(88) 1.31(4) 1_555 1_555 yes C(88) C(89) 1.36(4) 1_555 1_555 yes C(89) C(90) 1.56(5) 1_555 1_555 yes C(91) C(92) 1.44(4) 1_555 1_555 yes C(91) C(96) 1.44(4) 1_555 1_555 yes C(91) B(2) 1.67(5) 1_555 1_555 yes C(92) C(93) 1.46(4) 1_555 1_555 yes C(93) C(94) 1.42(4) 1_555 1_555 yes C(94) C(95) 1.29(4) 1_555 1_555 yes C(95) C(96) 1.39(4) 1_555 1_555 yes C(97) C(98) 1.40(4) 1_555 1_555 yes C(97) C(102) 1.29(4) 1_555 1_555 yes C(97) B(2) 1.62(5) 1_555 1_555 yes C(98) C(99) 1.40(5) 1_555 1_555 yes C(99) C(100) 1.33(5) 1_555 1_555 yes C(100) C(101) 1.27(4) 1_555 1_555 yes C(101) C(102) 1.46(5) 1_555 1_555 yes C(103) C(104) 1.45(5) 1_555 1_555 yes C(105) C(106) 1.56(6) 1_555 1_555 yes C(107) C(108) 1.40(9) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Pb(1) O(3) 56.0(5) 1_555 1_555 1_555 yes O(1) Pb(1) O(4) 52.8(6) 1_555 1_555 1_555 yes O(1) Pb(1) O(5) 100.6(6) 1_555 1_555 1_555 yes O(1) Pb(1) N(3) 117.7(7) 1_555 1_555 1_555 yes O(1) Pb(1) N(4) 162.0(7) 1_555 1_555 1_555 yes O(1) Pb(1) N(5) 126.7(7) 1_555 1_555 1_555 yes O(1) Pb(1) N(7) 86.0(8) 1_555 1_555 1_555 yes O(3) Pb(1) O(4) 61.5(6) 1_555 1_555 1_555 yes O(3) Pb(1) O(5) 87.3(6) 1_555 1_555 1_555 yes O(3) Pb(1) N(3) 114.3(7) 1_555 1_555 1_555 yes O(3) Pb(1) N(4) 139.0(8) 1_555 1_555 1_555 yes O(3) Pb(1) N(5) 71.3(7) 1_555 1_555 1_555 yes O(3) Pb(1) N(7) 140.7(8) 1_555 1_555 1_555 yes O(4) Pb(1) O(5) 146.4(6) 1_555 1_555 1_555 yes O(4) Pb(1) N(3) 68.8(7) 1_555 1_555 1_555 yes O(4) Pb(1) N(4) 137.6(7) 1_555 1_555 1_555 yes O(4) Pb(1) N(5) 109.7(7) 1_555 1_555 1_555 yes O(4) Pb(1) N(7) 88.8(8) 1_555 1_555 1_555 yes O(5) Pb(1) N(3) 141.7(8) 1_555 1_555 1_555 yes O(5) Pb(1) N(4) 74.3(8) 1_555 1_555 1_555 yes O(5) Pb(1) N(5) 67.3(7) 1_555 1_555 1_555 yes O(5) Pb(1) N(7) 111.7(8) 1_555 1_555 1_555 yes N(3) Pb(1) N(4) 68.8(8) 1_555 1_555 1_555 yes N(3) Pb(1) N(5) 89.1(8) 1_555 1_555 1_555 yes N(3) Pb(1) N(7) 72.1(9) 1_555 1_555 1_555 yes N(4) Pb(1) N(5) 67.8(8) 1_555 1_555 1_555 yes N(4) Pb(1) N(7) 80.2(9) 1_555 1_555 1_555 yes N(5) Pb(1) N(7) 147.2(9) 1_555 1_555 1_555 yes O(9) Pb(2) O(10) 59.5(6) 1_555 1_555 1_555 yes O(9) Pb(2) N(10) 115.8(7) 1_555 1_555 1_555 yes O(9) Pb(2) N(11) 136.7(7) 1_555 1_555 1_555 yes O(9) Pb(2) N(12) 68.2(7) 1_555 1_555 1_555 yes O(9) Pb(2) N(13) 59.0(6) 1_555 1_555 1_555 yes O(10) Pb(2) N(10) 69.9(7) 1_555 1_555 1_555 yes O(10) Pb(2) N(11) 142.1(7) 1_555 1_555 1_555 yes O(10) Pb(2) N(12) 103.2(6) 1_555 1_555 1_555 yes O(10) Pb(2) N(13) 55.3(6) 1_555 1_555 1_555 yes N(10) Pb(2) N(11) 72.8(8) 1_555 1_555 1_555 yes N(10) Pb(2) N(12) 89.5(7) 1_555 1_555 1_555 yes N(10) Pb(2) N(13) 118.0(7) 1_555 1_555 1_555 yes N(11) Pb(2) N(12) 69.6(8) 1_555 1_555 1_555 yes N(11) Pb(2) N(13) 157.7(7) 1_555 1_555 1_555 yes N(12) Pb(2) N(13) 126.8(7) 1_555 1_555 1_555 yes O(1) Co(1) O(3) 88.5(8) 1_555 1_555 1_555 yes O(1) Co(1) O(4) 84.4(8) 1_555 1_555 1_555 yes O(1) Co(1) N(1) 94.7(10) 1_555 1_555 1_555 yes O(1) Co(1) N(2) 91.1(9) 1_555 1_555 1_555 yes O(1) Co(1) N(6) 174.0(9) 1_555 1_555 1_555 yes O(3) Co(1) O(4) 85.2(8) 1_555 1_555 1_555 yes O(3) Co(1) N(1) 94.4(10) 1_555 1_555 1_555 yes O(3) Co(1) N(2) 179.7(9) 1_555 1_555 1_555 yes O(3) Co(1) N(6) 90.2(9) 1_555 1_555 1_555 yes O(4) Co(1) N(1) 179(1) 1_555 1_555 1_555 yes O(4) Co(1) N(2) 94.7(9) 1_555 1_555 1_555 yes O(4) Co(1) N(6) 89.7(9) 1_555 1_555 1_555 yes N(1) Co(1) N(2) 85(1) 1_555 1_555 1_555 yes N(1) Co(1) N(6) 91(1) 1_555 1_555 1_555 yes N(2) Co(1) N(6) 90.1(10) 1_555 1_555 1_555 yes O(2) Co(2) O(9) 90.3(8) 1_555 1_555 1_555 yes O(2) Co(2) O(10) 101.4(8) 1_555 1_555 1_555 yes O(2) Co(2) N(8) 84(1) 1_555 1_555 1_555 yes O(2) Co(2) N(9) 88.8(9) 1_555 1_555 1_555 yes O(2) Co(2) N(13) 171.7(10) 1_555 1_555 1_555 yes O(9) Co(2) O(10) 83.1(8) 1_555 1_555 1_555 yes O(9) Co(2) N(8) 95.6(10) 1_555 1_555 1_555 yes O(9) Co(2) N(9) 178.1(9) 1_555 1_555 1_555 yes O(9) Co(2) N(13) 92.0(9) 1_555 1_555 1_555 yes O(10) Co(2) N(8) 174.2(10) 1_555 1_555 1_555 yes O(10) Co(2) N(9) 95.6(9) 1_555 1_555 1_555 yes O(10) Co(2) N(13) 86.8(9) 1_555 1_555 1_555 yes N(8) Co(2) N(9) 85(1) 1_555 1_555 1_555 yes N(8) Co(2) N(13) 87(1) 1_555 1_555 1_555 yes N(9) Co(2) N(13) 89.2(9) 1_555 1_555 1_555 yes O(5) Cl(1) O(6) 110(1) 1_555 1_555 1_555 yes O(5) Cl(1) O(7) 108(1) 1_555 1_555 1_555 yes O(5) Cl(1) O(8) 109(1) 1_555 1_555 1_555 yes O(6) Cl(1) O(7) 112(1) 1_555 1_555 1_555 yes O(6) Cl(1) O(8) 108(1) 1_555 1_555 1_555 yes O(7) Cl(1) O(8) 107(1) 1_555 1_555 1_555 yes O(11) Cl(2) O(12) 107(1) 1_555 1_555 1_555 yes O(11) Cl(2) O(13) 101(1) 1_555 1_555 1_555 yes O(11) Cl(2) O(14) 108(1) 1_555 1_555 1_555 yes O(12) Cl(2) O(13) 111(1) 1_555 1_555 1_555 yes O(12) Cl(2) O(14) 114(1) 1_555 1_555 1_555 yes O(13) Cl(2) O(14) 112(1) 1_555 1_555 1_555 yes Pb(1) O(1) Co(1) 83.0(6) 1_555 1_555 1_555 yes Pb(1) O(1) O(2) 93(1) 1_555 1_555 1_555 yes Co(1) O(1) O(2) 114(1) 1_555 1_555 1_555 yes Co(2) O(2) O(1) 117(1) 1_555 1_555 1_555 yes Pb(1) O(3) Co(1) 101.1(8) 1_555 1_555 1_555 yes Pb(1) O(3) C(5) 133(1) 1_555 1_555 1_555 yes Co(1) O(3) C(5) 124(1) 1_555 1_555 1_555 yes Pb(1) O(4) Co(1) 98.1(8) 1_555 1_555 1_555 yes Pb(1) O(4) C(18) 127(1) 1_555 1_555 1_555 yes Co(1) O(4) C(18) 127(2) 1_555 1_555 1_555 yes Pb(1) O(5) Cl(1) 118(1) 1_555 1_555 1_555 yes Pb(2) O(9) Co(2) 102.3(8) 1_555 1_555 1_555 yes Pb(2) O(9) C(33) 133(1) 1_555 1_555 1_555 yes Co(2) O(9) C(33) 122(1) 1_555 1_555 1_555 yes Pb(2) O(10) Co(2) 97.6(7) 1_555 1_555 1_555 yes Pb(2) O(10) C(46) 130(1) 1_555 1_555 1_555 yes Co(2) O(10) C(46) 124(1) 1_555 1_555 1_555 yes Co(1) N(1) C(8) 124(2) 1_555 1_555 1_555 yes Co(1) N(1) C(9) 116(2) 1_555 1_555 1_555 yes C(8) N(1) C(9) 119(2) 1_555 1_555 1_555 yes Co(1) N(2) C(10) 109(1) 1_555 1_555 1_555 yes Co(1) N(2) C(11) 124(2) 1_555 1_555 1_555 yes C(10) N(2) C(11) 125(2) 1_555 1_555 1_555 yes Pb(1) N(3) C(19) 129(2) 1_555 1_555 1_555 yes Pb(1) N(3) C(20) 114(2) 1_555 1_555 1_555 yes C(19) N(3) C(20) 112(2) 1_555 1_555 1_555 yes Pb(1) N(4) C(21) 108(2) 1_555 1_555 1_555 yes Pb(1) N(4) C(22) 111(2) 1_555 1_555 1_555 yes Pb(1) N(4) H(22) 110(2) 1_555 1_555 1_555 no C(21) N(4) C(22) 109(2) 1_555 1_555 1_555 yes C(21) N(4) H(22) 106(2) 1_555 1_555 1_555 no C(22) N(4) H(22) 110(2) 1_555 1_555 1_555 no Pb(1) N(5) C(23) 115(1) 1_555 1_555 1_555 yes Pb(1) N(5) C(24) 124(2) 1_555 1_555 1_555 yes C(23) N(5) C(24) 118(2) 1_555 1_555 1_555 yes Co(1) N(6) C(25) 171(2) 1_555 1_555 1_555 yes Pb(1) N(7) C(27) 114(3) 1_555 1_555 1_555 yes Co(2) N(8) C(36) 126(2) 1_555 1_555 1_555 yes Co(2) N(8) C(37) 114(2) 1_555 1_555 1_555 yes C(36) N(8) C(37) 118(2) 1_555 1_555 1_555 yes Co(2) N(9) C(38) 110(1) 1_555 1_555 1_555 yes Co(2) N(9) C(39) 124(2) 1_555 1_555 1_555 yes C(38) N(9) C(39) 124(2) 1_555 1_555 1_555 yes Pb(2) N(10) C(47) 126(2) 1_555 1_555 1_555 yes Pb(2) N(10) C(48) 110(1) 1_555 1_555 1_555 yes C(47) N(10) C(48) 116(2) 1_555 1_555 1_555 yes Pb(2) N(11) C(49) 103(1) 1_555 1_555 1_555 yes Pb(2) N(11) C(50) 113(1) 1_555 1_555 1_555 yes Pb(2) N(11) H(54) 109(1) 1_555 1_555 1_555 no C(49) N(11) C(50) 113(2) 1_555 1_555 1_555 yes C(49) N(11) H(54) 108(2) 1_555 1_555 1_555 no C(50) N(11) H(54) 109(2) 1_555 1_555 1_555 no Pb(2) N(12) C(51) 112(1) 1_555 1_555 1_555 yes Pb(2) N(12) C(52) 128(2) 1_555 1_555 1_555 yes C(51) N(12) C(52) 117(2) 1_555 1_555 1_555 yes Pb(2) N(13) Co(2) 78.6(8) 1_555 1_555 1_555 yes Pb(2) N(13) C(53) 113(2) 1_555 1_555 1_555 yes Co(2) N(13) C(53) 167(2) 1_555 1_555 1_555 yes C(2) C(1) H(1) 100(3) 1_555 1_555 1_555 no C(2) C(1) H(2) 106(3) 1_555 1_555 1_555 no C(2) C(1) H(3) 104(3) 1_555 1_555 1_555 no H(1) C(1) H(2) 114(3) 1_555 1_555 1_555 no H(1) C(1) H(3) 111(3) 1_555 1_555 1_555 no H(2) C(1) H(3) 116(3) 1_555 1_555 1_555 no C(1) C(2) C(3) 123(3) 1_555 1_555 1_555 yes C(1) C(2) C(7) 122(3) 1_555 1_555 1_555 yes C(3) C(2) C(7) 113(3) 1_555 1_555 1_555 yes C(2) C(3) C(4) 124(2) 1_555 1_555 1_555 yes C(2) C(3) H(4) 115(3) 1_555 1_555 1_555 no C(4) C(3) H(4) 120(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 118(2) 1_555 1_555 1_555 yes C(3) C(4) C(8) 117(2) 1_555 1_555 1_555 yes C(5) C(4) C(8) 124(2) 1_555 1_555 1_555 yes O(3) C(5) C(4) 121(3) 1_555 1_555 1_555 yes O(3) C(5) C(6) 115(2) 1_555 1_555 1_555 yes C(4) C(5) C(6) 123(3) 1_555 1_555 1_555 yes C(5) C(6) C(7) 111(2) 1_555 1_555 1_555 yes C(5) C(6) C(24) 128(2) 1_555 1_555 1_555 yes C(7) C(6) C(24) 119(2) 1_555 1_555 1_555 yes C(2) C(7) C(6) 128(3) 1_555 1_555 1_555 yes C(2) C(7) H(5) 116(3) 1_555 1_555 1_555 no C(6) C(7) H(5) 114(2) 1_555 1_555 1_555 no N(1) C(8) C(4) 127(3) 1_555 1_555 1_555 yes N(1) C(8) H(6) 117(3) 1_555 1_555 1_555 no C(4) C(8) H(6) 115(3) 1_555 1_555 1_555 no N(1) C(9) C(10) 100(2) 1_555 1_555 1_555 yes N(1) C(9) H(7) 109(2) 1_555 1_555 1_555 no N(1) C(9) H(8) 116(2) 1_555 1_555 1_555 no C(10) C(9) H(7) 102(2) 1_555 1_555 1_555 no C(10) C(9) H(8) 109(2) 1_555 1_555 1_555 no H(7) C(9) H(8) 115(3) 1_555 1_555 1_555 no N(2) C(10) C(9) 114(2) 1_555 1_555 1_555 yes N(2) C(10) H(9) 102(2) 1_555 1_555 1_555 no N(2) C(10) H(10) 106(2) 1_555 1_555 1_555 no C(9) C(10) H(9) 108(2) 1_555 1_555 1_555 no C(9) C(10) H(10) 114(3) 1_555 1_555 1_555 no H(9) C(10) H(10) 109(3) 1_555 1_555 1_555 no N(2) C(11) C(12) 133(3) 1_555 1_555 1_555 yes N(2) C(11) H(11) 113(3) 1_555 1_555 1_555 no C(12) C(11) H(11) 113(3) 1_555 1_555 1_555 no C(11) C(12) C(13) 130(3) 1_555 1_555 1_555 yes C(11) C(12) C(18) 119(3) 1_555 1_555 1_555 yes C(13) C(12) C(18) 107(3) 1_555 1_555 1_555 yes C(12) C(13) C(14) 129(4) 1_555 1_555 1_555 yes C(12) C(13) H(12) 101(3) 1_555 1_555 1_555 no C(14) C(13) H(12) 125(5) 1_555 1_555 1_555 no C(13) C(14) C(15) 119(5) 1_555 1_555 1_555 yes C(13) C(14) C(16) 118(5) 1_555 1_555 1_555 yes C(15) C(14) C(16) 121(4) 1_555 1_555 1_555 yes C(14) C(15) H(13) 102(4) 1_555 1_555 1_555 no C(14) C(15) H(14) 102(4) 1_555 1_555 1_555 no C(14) C(15) H(15) 99(4) 1_555 1_555 1_555 no H(13) C(15) H(14) 127(6) 1_555 1_555 1_555 no H(13) C(15) H(15) 111(5) 1_555 1_555 1_555 no H(14) C(15) H(15) 108(5) 1_555 1_555 1_555 no C(14) C(16) C(17) 123(4) 1_555 1_555 1_555 yes C(14) C(16) H(16) 120(4) 1_555 1_555 1_555 no C(17) C(16) H(16) 111(3) 1_555 1_555 1_555 no C(16) C(17) C(18) 117(3) 1_555 1_555 1_555 yes C(16) C(17) C(19) 114(3) 1_555 1_555 1_555 yes C(18) C(17) C(19) 126(3) 1_555 1_555 1_555 yes O(4) C(18) C(12) 120(3) 1_555 1_555 1_555 yes O(4) C(18) C(17) 118(3) 1_555 1_555 1_555 yes C(12) C(18) C(17) 120(3) 1_555 1_555 1_555 yes N(3) C(19) C(17) 128(3) 1_555 1_555 1_555 yes N(3) C(19) H(17) 118(3) 1_555 1_555 1_555 no C(17) C(19) H(17) 112(3) 1_555 1_555 1_555 no N(3) C(20) C(21) 113(3) 1_555 1_555 1_555 yes N(3) C(20) H(18) 104(3) 1_555 1_555 1_555 no N(3) C(20) H(19) 110(3) 1_555 1_555 1_555 no C(21) C(20) H(18) 108(3) 1_555 1_555 1_555 no C(21) C(20) H(19) 112(3) 1_555 1_555 1_555 no H(18) C(20) H(19) 105(3) 1_555 1_555 1_555 no N(4) C(21) C(20) 113(3) 1_555 1_555 1_555 yes N(4) C(21) H(20) 105(3) 1_555 1_555 1_555 no N(4) C(21) H(21) 110(3) 1_555 1_555 1_555 no C(20) C(21) H(20) 108(3) 1_555 1_555 1_555 no C(20) C(21) H(21) 111(3) 1_555 1_555 1_555 no H(20) C(21) H(21) 106(3) 1_555 1_555 1_555 no N(4) C(22) C(23) 117(3) 1_555 1_555 1_555 yes N(4) C(22) H(23) 109(3) 1_555 1_555 1_555 no N(4) C(22) H(24) 105(3) 1_555 1_555 1_555 no C(23) C(22) H(23) 107(3) 1_555 1_555 1_555 no C(23) C(22) H(24) 108(3) 1_555 1_555 1_555 no H(23) C(22) H(24) 108(3) 1_555 1_555 1_555 no N(5) C(23) C(22) 110(2) 1_555 1_555 1_555 yes N(5) C(23) H(25) 106(3) 1_555 1_555 1_555 no N(5) C(23) H(26) 108(2) 1_555 1_555 1_555 no C(22) C(23) H(25) 110(3) 1_555 1_555 1_555 no C(22) C(23) H(26) 109(3) 1_555 1_555 1_555 no H(25) C(23) H(26) 112(3) 1_555 1_555 1_555 no N(5) C(24) C(6) 132(2) 1_555 1_555 1_555 yes N(5) C(24) H(27) 120(2) 1_555 1_555 1_555 no C(6) C(24) H(27) 106(2) 1_555 1_555 1_555 no N(6) C(25) C(26) 174(3) 1_555 1_555 1_555 yes C(25) C(26) H(28) 112(2) 1_555 1_555 1_555 no C(25) C(26) H(29) 108(2) 1_555 1_555 1_555 no C(25) C(26) H(30) 111(2) 1_555 1_555 1_555 no H(28) C(26) H(29) 108(2) 1_555 1_555 1_555 no H(28) C(26) H(30) 109(3) 1_555 1_555 1_555 no H(29) C(26) H(30) 105(2) 1_555 1_555 1_555 no N(7) C(27) C(28) 161(5) 1_555 1_555 1_555 yes C(27) C(28) H(31) 99(6) 1_555 1_555 1_555 no C(27) C(28) H(32) 86(5) 1_555 1_555 1_555 no C(27) C(28) H(33) 103(8) 1_555 1_555 1_555 no H(31) C(28) H(32) 94(6) 1_555 1_555 1_555 no H(31) C(28) H(33) 145(10) 1_555 1_555 1_555 no H(32) C(28) H(33) 112(8) 1_555 1_555 1_555 no C(30) C(29) H(34) 103(2) 1_555 1_555 1_555 no C(30) C(29) H(35) 109(3) 1_555 1_555 1_555 no C(30) C(29) H(36) 109(3) 1_555 1_555 1_555 no H(34) C(29) H(35) 107(3) 1_555 1_555 1_555 no H(34) C(29) H(36) 108(3) 1_555 1_555 1_555 no H(35) C(29) H(36) 117(3) 1_555 1_555 1_555 no C(29) C(30) C(31) 119(3) 1_555 1_555 1_555 yes C(29) C(30) C(35) 120(3) 1_555 1_555 1_555 yes C(31) C(30) C(35) 119(3) 1_555 1_555 1_555 yes C(30) C(31) C(32) 121(3) 1_555 1_555 1_555 yes C(30) C(31) H(38) 121(3) 1_555 1_555 1_555 no C(32) C(31) H(38) 116(3) 1_555 1_555 1_555 no C(31) C(32) C(33) 119(2) 1_555 1_555 1_555 yes C(31) C(32) C(36) 119(2) 1_555 1_555 1_555 yes C(33) C(32) C(36) 120(2) 1_555 1_555 1_555 yes O(9) C(33) C(32) 123(2) 1_555 1_555 1_555 yes O(9) C(33) C(34) 121(2) 1_555 1_555 1_555 yes C(32) C(33) C(34) 115(2) 1_555 1_555 1_555 yes C(33) C(34) C(35) 124(3) 1_555 1_555 1_555 yes C(33) C(34) C(52) 120(3) 1_555 1_555 1_555 yes C(35) C(34) C(52) 114(2) 1_555 1_555 1_555 yes C(30) C(35) C(34) 120(3) 1_555 1_555 1_555 yes C(30) C(35) H(37) 118(3) 1_555 1_555 1_555 no C(34) C(35) H(37) 121(3) 1_555 1_555 1_555 no N(8) C(36) C(32) 123(2) 1_555 1_555 1_555 yes N(8) C(36) H(63) 124(3) 1_555 1_555 1_555 no C(32) C(36) H(63) 112(2) 1_555 1_555 1_555 no N(8) C(37) C(38) 106(2) 1_555 1_555 1_555 yes N(8) C(37) H(39) 109(2) 1_555 1_555 1_555 no N(8) C(37) H(40) 108(2) 1_555 1_555 1_555 no C(38) C(37) H(39) 109(2) 1_555 1_555 1_555 no C(38) C(37) H(40) 114(2) 1_555 1_555 1_555 no H(39) C(37) H(40) 108(2) 1_555 1_555 1_555 no N(9) C(38) C(37) 109(2) 1_555 1_555 1_555 yes N(9) C(38) H(41) 108(2) 1_555 1_555 1_555 no N(9) C(38) H(42) 103(2) 1_555 1_555 1_555 no C(37) C(38) H(41) 110(3) 1_555 1_555 1_555 no C(37) C(38) H(42) 106(3) 1_555 1_555 1_555 no H(41) C(38) H(42) 117(3) 1_555 1_555 1_555 no N(9) C(39) C(40) 128(3) 1_555 1_555 1_555 yes N(9) C(39) H(43) 106(3) 1_555 1_555 1_555 no C(40) C(39) H(43) 124(3) 1_555 1_555 1_555 no C(39) C(40) C(41) 117(3) 1_555 1_555 1_555 yes C(39) C(40) C(46) 122(2) 1_555 1_555 1_555 yes C(41) C(40) C(46) 120(2) 1_555 1_555 1_555 yes C(40) C(41) C(42) 122(3) 1_555 1_555 1_555 yes C(40) C(41) H(44) 117(3) 1_555 1_555 1_555 no C(42) C(41) H(44) 120(3) 1_555 1_555 1_555 no C(41) C(42) C(43) 124(3) 1_555 1_555 1_555 yes C(41) C(42) C(44) 116(3) 1_555 1_555 1_555 yes C(43) C(42) C(44) 118(3) 1_555 1_555 1_555 yes C(42) C(43) H(45) 108(3) 1_555 1_555 1_555 no C(42) C(43) H(46) 111(3) 1_555 1_555 1_555 no C(42) C(43) H(47) 111(3) 1_555 1_555 1_555 no H(45) C(43) H(46) 108(3) 1_555 1_555 1_555 no H(45) C(43) H(47) 106(3) 1_555 1_555 1_555 no H(46) C(43) H(47) 109(3) 1_555 1_555 1_555 no C(42) C(44) C(45) 122(3) 1_555 1_555 1_555 yes C(42) C(44) H(48) 120(3) 1_555 1_555 1_555 no C(45) C(44) H(48) 116(3) 1_555 1_555 1_555 no C(44) C(45) C(46) 121(2) 1_555 1_555 1_555 yes C(44) C(45) C(47) 112(2) 1_555 1_555 1_555 yes C(46) C(45) C(47) 126(2) 1_555 1_555 1_555 yes O(10) C(46) C(40) 125(2) 1_555 1_555 1_555 yes O(10) C(46) C(45) 118(2) 1_555 1_555 1_555 yes C(40) C(46) C(45) 116(2) 1_555 1_555 1_555 yes N(10) C(47) C(45) 131(2) 1_555 1_555 1_555 yes N(10) C(47) H(49) 112(2) 1_555 1_555 1_555 no C(45) C(47) H(49) 115(2) 1_555 1_555 1_555 no N(10) C(48) C(49) 115(2) 1_555 1_555 1_555 yes N(10) C(48) H(50) 110(2) 1_555 1_555 1_555 no N(10) C(48) H(51) 110(2) 1_555 1_555 1_555 no C(49) C(48) H(50) 106(2) 1_555 1_555 1_555 no C(49) C(48) H(51) 104(2) 1_555 1_555 1_555 no H(50) C(48) H(51) 109(2) 1_555 1_555 1_555 no N(11) C(49) C(48) 113(2) 1_555 1_555 1_555 yes N(11) C(49) H(52) 104(2) 1_555 1_555 1_555 no N(11) C(49) H(53) 106(2) 1_555 1_555 1_555 no C(48) C(49) H(52) 109(3) 1_555 1_555 1_555 no C(48) C(49) H(53) 111(3) 1_555 1_555 1_555 no H(52) C(49) H(53) 111(3) 1_555 1_555 1_555 no N(11) C(50) C(51) 112(2) 1_555 1_555 1_555 yes N(11) C(50) H(55) 107(2) 1_555 1_555 1_555 no N(11) C(50) H(56) 110(2) 1_555 1_555 1_555 no C(51) C(50) H(55) 108(2) 1_555 1_555 1_555 no C(51) C(50) H(56) 105(2) 1_555 1_555 1_555 no H(55) C(50) H(56) 112(2) 1_555 1_555 1_555 no N(12) C(51) C(50) 109(2) 1_555 1_555 1_555 yes N(12) C(51) H(57) 106(2) 1_555 1_555 1_555 no N(12) C(51) H(58) 107(2) 1_555 1_555 1_555 no C(50) C(51) H(57) 108(2) 1_555 1_555 1_555 no C(50) C(51) H(58) 111(3) 1_555 1_555 1_555 no H(57) C(51) H(58) 111(3) 1_555 1_555 1_555 no N(12) C(52) C(34) 131(3) 1_555 1_555 1_555 yes N(12) C(52) H(59) 116(3) 1_555 1_555 1_555 no C(34) C(52) H(59) 112(3) 1_555 1_555 1_555 no N(13) C(53) C(54) 178(3) 1_555 1_555 1_555 yes C(53) C(54) H(60) 108(3) 1_555 1_555 1_555 no C(53) C(54) H(61) 108(3) 1_555 1_555 1_555 no C(53) C(54) H(62) 112(3) 1_555 1_555 1_555 no H(60) C(54) H(61) 105(3) 1_555 1_555 1_555 no H(60) C(54) H(62) 110(3) 1_555 1_555 1_555 no H(61) C(54) H(62) 110(3) 1_555 1_555 1_555 no C(56) C(55) C(60) 113(3) 1_555 1_555 1_555 yes C(56) C(55) B(1) 123(3) 1_555 1_555 1_555 yes C(60) C(55) B(1) 122(3) 1_555 1_555 1_555 yes C(55) C(56) C(57) 123(3) 1_555 1_555 1_555 yes C(55) C(56) H(64) 120(3) 1_555 1_555 1_555 no C(57) C(56) H(64) 116(3) 1_555 1_555 1_555 no C(56) C(57) C(58) 124(4) 1_555 1_555 1_555 yes C(56) C(57) H(65) 114(3) 1_555 1_555 1_555 no C(58) C(57) H(65) 120(4) 1_555 1_555 1_555 no C(57) C(58) C(59) 113(3) 1_555 1_555 1_555 yes C(57) C(58) H(66) 123(4) 1_555 1_555 1_555 no C(59) C(58) H(66) 122(4) 1_555 1_555 1_555 no C(58) C(59) C(60) 124(3) 1_555 1_555 1_555 yes C(58) C(59) H(67) 117(4) 1_555 1_555 1_555 no C(60) C(59) H(67) 117(4) 1_555 1_555 1_555 no C(55) C(60) C(59) 120(3) 1_555 1_555 1_555 yes C(55) C(60) H(68) 117(3) 1_555 1_555 1_555 no C(59) C(60) H(68) 122(3) 1_555 1_555 1_555 no C(62) C(61) C(66) 122(3) 1_555 1_555 1_555 yes C(62) C(61) B(1) 120(3) 1_555 1_555 1_555 yes C(66) C(61) B(1) 113(3) 1_555 1_555 1_555 yes C(61) C(62) C(63) 117(3) 1_555 1_555 1_555 yes C(61) C(62) H(69) 125(3) 1_555 1_555 1_555 no C(63) C(62) H(69) 116(3) 1_555 1_555 1_555 no C(62) C(63) C(64) 121(3) 1_555 1_555 1_555 yes C(62) C(63) H(70) 120(3) 1_555 1_555 1_555 no C(64) C(63) H(70) 117(3) 1_555 1_555 1_555 no C(63) C(64) C(65) 118(3) 1_555 1_555 1_555 yes C(63) C(64) H(71) 120(3) 1_555 1_555 1_555 no C(65) C(64) H(71) 120(3) 1_555 1_555 1_555 no C(64) C(65) C(66) 122(3) 1_555 1_555 1_555 yes C(64) C(65) H(72) 120(3) 1_555 1_555 1_555 no C(66) C(65) H(72) 116(3) 1_555 1_555 1_555 no C(61) C(66) C(65) 115(3) 1_555 1_555 1_555 yes C(61) C(66) H(73) 118(3) 1_555 1_555 1_555 no C(65) C(66) H(73) 125(3) 1_555 1_555 1_555 no C(68) C(67) C(72) 117(3) 1_555 1_555 1_555 yes C(68) C(67) B(1) 124(3) 1_555 1_555 1_555 yes C(72) C(67) B(1) 118(3) 1_555 1_555 1_555 yes C(67) C(68) C(69) 119(3) 1_555 1_555 1_555 yes C(67) C(68) H(74) 122(3) 1_555 1_555 1_555 no C(69) C(68) H(74) 117(3) 1_555 1_555 1_555 no C(68) C(69) C(70) 120(3) 1_555 1_555 1_555 yes C(68) C(69) H(75) 119(3) 1_555 1_555 1_555 no C(70) C(69) H(75) 120(3) 1_555 1_555 1_555 no C(69) C(70) C(71) 120(3) 1_555 1_555 1_555 yes C(69) C(70) H(76) 120(3) 1_555 1_555 1_555 no C(71) C(70) H(76) 119(4) 1_555 1_555 1_555 no C(70) C(71) C(72) 122(3) 1_555 1_555 1_555 yes C(70) C(71) H(77) 124(4) 1_555 1_555 1_555 no C(72) C(71) H(77) 113(3) 1_555 1_555 1_555 no C(67) C(72) C(71) 120(3) 1_555 1_555 1_555 yes C(67) C(72) H(78) 113(3) 1_555 1_555 1_555 no C(71) C(72) H(78) 126(3) 1_555 1_555 1_555 no C(74) C(73) C(78) 120(3) 1_555 1_555 1_555 yes C(74) C(73) B(1) 124(3) 1_555 1_555 1_555 yes C(78) C(73) B(1) 115(3) 1_555 1_555 1_555 yes C(73) C(74) C(75) 112(4) 1_555 1_555 1_555 yes C(73) C(74) H(79) 120(4) 1_555 1_555 1_555 no C(75) C(74) H(79) 127(4) 1_555 1_555 1_555 no C(74) C(75) C(76) 129(4) 1_555 1_555 1_555 yes C(74) C(75) H(80) 113(4) 1_555 1_555 1_555 no C(76) C(75) H(80) 116(5) 1_555 1_555 1_555 no C(75) C(76) C(77) 118(4) 1_555 1_555 1_555 yes C(75) C(76) H(81) 124(5) 1_555 1_555 1_555 no C(77) C(76) H(81) 116(5) 1_555 1_555 1_555 no C(76) C(77) C(78) 119(4) 1_555 1_555 1_555 yes C(76) C(77) H(82) 128(4) 1_555 1_555 1_555 no C(78) C(77) H(82) 112(3) 1_555 1_555 1_555 no C(73) C(78) C(77) 119(3) 1_555 1_555 1_555 yes C(73) C(78) H(83) 114(3) 1_555 1_555 1_555 no C(77) C(78) H(83) 124(3) 1_555 1_555 1_555 no C(80) C(79) C(84) 115(2) 1_555 1_555 1_555 yes C(80) C(79) B(2) 121(3) 1_555 1_555 1_555 yes C(84) C(79) B(2) 123(3) 1_555 1_555 1_555 yes C(79) C(80) C(81) 120(3) 1_555 1_555 1_555 yes C(79) C(80) H(84) 119(3) 1_555 1_555 1_555 no C(81) C(80) H(84) 119(3) 1_555 1_555 1_555 no C(80) C(81) C(82) 125(3) 1_555 1_555 1_555 yes C(80) C(81) H(85) 115(3) 1_555 1_555 1_555 no C(82) C(81) H(85) 119(3) 1_555 1_555 1_555 no C(81) C(82) C(83) 112(3) 1_555 1_555 1_555 yes C(81) C(82) H(86) 120(3) 1_555 1_555 1_555 no C(83) C(82) H(86) 127(3) 1_555 1_555 1_555 no C(82) C(83) C(84) 123(3) 1_555 1_555 1_555 yes C(82) C(83) H(87) 113(3) 1_555 1_555 1_555 no C(84) C(83) H(87) 122(3) 1_555 1_555 1_555 no C(79) C(84) C(83) 122(3) 1_555 1_555 1_555 yes C(79) C(84) H(88) 122(3) 1_555 1_555 1_555 no C(83) C(84) H(88) 114(3) 1_555 1_555 1_555 no C(86) C(85) C(90) 111(3) 1_555 1_555 1_555 yes C(86) C(85) B(2) 120(2) 1_555 1_555 1_555 yes C(90) C(85) B(2) 125(3) 1_555 1_555 1_555 yes C(85) C(86) C(87) 126(3) 1_555 1_555 1_555 yes C(85) C(86) H(89) 112(3) 1_555 1_555 1_555 no C(87) C(86) H(89) 120(3) 1_555 1_555 1_555 no C(86) C(87) C(88) 115(3) 1_555 1_555 1_555 yes C(86) C(87) H(90) 118(3) 1_555 1_555 1_555 no C(88) C(87) H(90) 125(3) 1_555 1_555 1_555 no C(87) C(88) C(89) 126(3) 1_555 1_555 1_555 yes C(87) C(88) H(91) 118(3) 1_555 1_555 1_555 no C(89) C(88) H(91) 115(3) 1_555 1_555 1_555 no C(88) C(89) C(90) 115(3) 1_555 1_555 1_555 yes C(88) C(89) H(92) 127(3) 1_555 1_555 1_555 no C(90) C(89) H(92) 117(3) 1_555 1_555 1_555 no C(85) C(90) C(89) 124(3) 1_555 1_555 1_555 yes C(85) C(90) H(93) 121(3) 1_555 1_555 1_555 no C(89) C(90) H(93) 113(3) 1_555 1_555 1_555 no C(92) C(91) C(96) 112(2) 1_555 1_555 1_555 yes C(92) C(91) B(2) 127(2) 1_555 1_555 1_555 yes C(96) C(91) B(2) 120(2) 1_555 1_555 1_555 yes C(91) C(92) C(93) 122(2) 1_555 1_555 1_555 yes C(91) C(92) H(94) 115(2) 1_555 1_555 1_555 no C(93) C(92) H(94) 120(2) 1_555 1_555 1_555 no C(92) C(93) C(94) 117(3) 1_555 1_555 1_555 yes C(92) C(93) H(95) 110(2) 1_555 1_555 1_555 no C(94) C(93) H(95) 132(3) 1_555 1_555 1_555 no C(93) C(94) C(95) 119(3) 1_555 1_555 1_555 yes C(93) C(94) H(96) 108(3) 1_555 1_555 1_555 no C(95) C(94) H(96) 131(3) 1_555 1_555 1_555 no C(94) C(95) C(96) 124(3) 1_555 1_555 1_555 yes C(94) C(95) H(97) 111(3) 1_555 1_555 1_555 no C(96) C(95) H(97) 123(3) 1_555 1_555 1_555 no C(91) C(96) C(95) 122(2) 1_555 1_555 1_555 yes C(91) C(96) H(98) 115(2) 1_555 1_555 1_555 no C(95) C(96) H(98) 122(3) 1_555 1_555 1_555 no C(98) C(97) C(102) 111(3) 1_555 1_555 1_555 yes C(98) C(97) B(2) 122(3) 1_555 1_555 1_555 yes C(102) C(97) B(2) 124(3) 1_555 1_555 1_555 yes C(97) C(98) C(99) 126(3) 1_555 1_555 1_555 yes C(97) C(98) H(99) 119(3) 1_555 1_555 1_555 no C(99) C(98) H(99) 114(3) 1_555 1_555 1_555 no C(98) C(99) C(100) 114(3) 1_555 1_555 1_555 yes C(98) C(99) H(100) 127(4) 1_555 1_555 1_555 no C(100) C(99) H(100) 116(4) 1_555 1_555 1_555 no C(99) C(100) C(101) 123(4) 1_555 1_555 1_555 yes C(99) C(100) H(101) 125(4) 1_555 1_555 1_555 no C(101) C(100) H(101) 110(4) 1_555 1_555 1_555 no C(100) C(101) C(102) 118(4) 1_555 1_555 1_555 yes C(100) C(101) H(102) 127(4) 1_555 1_555 1_555 no C(102) C(101) H(102) 114(3) 1_555 1_555 1_555 no C(97) C(102) C(101) 123(3) 1_555 1_555 1_555 yes C(97) C(102) H(103) 115(3) 1_555 1_555 1_555 no C(101) C(102) H(103) 120(3) 1_555 1_555 1_555 no N(15) C(103) C(104) 175(3) 1_555 1_555 1_555 yes N(16) C(105) C(106) 134(7) 1_555 1_555 1_555 yes N(14) C(107) C(108) 103(7) 1_555 1_555 1_555 yes C(55) B(1) C(61) 106(3) 1_555 1_555 1_555 yes C(55) B(1) C(67) 101(3) 1_555 1_555 1_555 yes C(55) B(1) C(73) 118(3) 1_555 1_555 1_555 yes C(61) B(1) C(67) 109(2) 1_555 1_555 1_555 yes C(61) B(1) C(73) 109(3) 1_555 1_555 1_555 yes C(67) B(1) C(73) 111(3) 1_555 1_555 1_555 yes C(79) B(2) C(85) 113(2) 1_555 1_555 1_555 yes C(79) B(2) C(91) 106(2) 1_555 1_555 1_555 yes C(79) B(2) C(97) 114(3) 1_555 1_555 1_555 yes C(85) B(2) C(91) 107(2) 1_555 1_555 1_555 yes C(85) B(2) C(97) 104(2) 1_555 1_555 1_555 yes C(91) B(2) C(97) 109(2) 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 Pb(1) O(1) 3.12(2) 1_555 1_555 ? Pb(1) O(3) 2.51(2) 1_555 1_555 ? Pb(1) O(4) 2.61(2) 1_555 1_555 ? Pb(1) O(5) 3.09(3) 1_555 1_555 ? Pb(1) N(3) 2.52(2) 1_555 1_555 ? Pb(1) N(4) 2.62(3) 1_555 1_555 ? Pb(1) N(5) 2.51(2) 1_555 1_555 ? Pb(1) N(7) 3.06(4) 1_555 1_555 ? Pb(2) O(10) 2.62(2) 1_555 1_555 ? Pb(2) N(10) 2.53(2) 1_555 1_555 ? Pb(2) N(11) 2.57(3) 1_555 1_555 ? Pb(2) N(13) 3.20(2) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;