# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2010 data_{(3pyOH2)2[Co(CA)2(H2O)2]}n #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 29 13:18:35 2000' _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 701.12 _chemical_formula_analytical ? _chemical_formula_sum 'C22 H16 Cl4 Co N2 O12 ' _chemical_formula_moiety 'C22 H16 Cl4 Co N2 O12 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.784(3) _cell_length_b 17.088(6) _cell_length_c 7.499(2) _cell_angle_alpha 94.83(2) _cell_angle_beta 100.86(2) _cell_angle_gamma 95.77(2) _cell_volume 1218.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 14.5 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.911 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 706.00 _exptl_absorpt_coefficient_mu 1.217 _exptl_absorpt_correction_type 'psi scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.835 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -3.39 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 -2 -1 0 -2 1 -2 -2 _diffrn_reflns_number 5798 _reflns_number_total 5609 _reflns_number_observed 3762 _reflns_observed_criterion >0.7sigma(I) _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_av_sigmaI/netI 0.149 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04320 _diffrn_orient_matrix_UB_12 0.01321 _diffrn_orient_matrix_UB_13 -0.10607 _diffrn_orient_matrix_UB_21 0.07930 _diffrn_orient_matrix_UB_22 -0.03067 _diffrn_orient_matrix_UB_23 0.04406 _diffrn_orient_matrix_UB_31 -0.05322 _diffrn_orient_matrix_UB_32 -0.04882 _diffrn_orient_matrix_UB_33 -0.07385 #------------------------------------------------------------------------------ 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 Cl 0 8 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 24 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 44 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 32 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Co 0 2 0.349 0.972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 4 0.006 0.003 ;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 Co(1) 1.0000 0.5000 0.5000 0.0228(3) Uani d . 0.50 S Co(2) 1.0000 1.0000 1.0000 0.0215(3) Uani d . 0.50 S Cl(1) 0.6897(2) 0.71423(9) 0.5604(2) 0.0317(4) Uani d . 1.00 . Cl(2) 1.3200(2) 0.75149(9) 0.4597(3) 0.0345(5) Uani d . 1.00 . Cl(3) 0.6631(2) 0.76560(10) 1.0555(3) 0.0377(5) Uani d . 1.00 . Cl(4) 1.2916(2) 0.76947(10) 0.9546(3) 0.0374(5) Uani d . 1.00 . O(1) 0.9630(5) 0.5049(2) 0.2194(6) 0.037(1) Uani d . 1.00 . O(2) 0.8765(4) 0.5891(2) 0.5364(6) 0.029(1) Uani d . 1.00 . O(3) 1.1447(4) 0.6037(2) 0.5264(6) 0.028(1) Uani d . 1.00 . O(4) 1.1262(4) 0.8728(2) 0.4453(7) 0.038(1) Uani d . 1.00 . O(5) 0.8609(4) 0.8606(2) 0.4914(6) 0.036(1) Uani d . 1.00 . O(6) 0.9506(5) 0.9988(2) 0.7180(6) 0.040(1) Uani d . 1.00 . O(7) 0.8572(4) 0.9022(2) 0.9974(6) 0.030(1) Uani d . 1.00 . O(8) 1.1202(4) 0.9061(2) 0.9622(6) 0.028(1) Uani d . 1.00 . O(9) 1.0987(5) 0.6330(2) 1.0139(6) 0.040(1) Uani d . 1.00 . O(10) 0.8392(4) 0.6324(2) 1.0786(6) 0.035(1) Uani d . 1.00 . O(11) 0.5648(5) 0.3898(3) 0.3309(7) 0.054(2) Uani d . 1.00 . O(12) 0.4156(4) 0.1337(3) 0.5958(6) 0.042(1) Uani d . 1.00 . N(1) 0.5788(6) 0.5818(3) 0.1802(7) 0.042(2) Uani d . 1.00 . N(2) 0.3575(6) -0.0472(3) 0.7937(8) 0.040(2) Uani d . 1.00 . C(1) 0.8605(6) 0.7254(3) 0.5258(8) 0.022(2) Uani d . 1.00 . C(2) 0.9298(6) 0.6585(3) 0.5240(8) 0.026(2) Uani d . 1.00 . C(3) 1.0849(6) 0.6665(3) 0.5099(8) 0.022(2) Uani d . 1.00 . C(4) 1.1454(6) 0.7398(3) 0.4816(9) 0.029(2) Uani d . 1.00 . C(5) 1.0745(6) 0.8072(3) 0.4736(8) 0.027(2) Uani d . 1.00 . C(6) 0.9202(6) 0.7991(3) 0.4971(8) 0.024(2) Uani d . 1.00 . C(7) 0.8350(6) 0.7664(3) 1.0310(8) 0.023(2) Uani d . 1.00 . C(8) 0.9083(6) 0.8373(3) 1.0052(8) 0.023(2) Uani d . 1.00 . C(9) 1.0605(6) 0.8387(3) 0.9861(8) 0.020(2) Uani d . 1.00 . C(10) 1.1220(6) 0.7701(4) 0.9882(9) 0.029(2) Uani d . 1.00 . C(11) 1.0484(6) 0.6962(3) 1.0114(8) 0.025(2) Uani d . 1.00 . C(12) 0.8969(6) 0.6962(3) 1.0429(8) 0.028(2) Uani d . 1.00 . C(13) 0.6213(6) 0.5147(4) 0.2306(9) 0.034(2) Uani d . 1.00 . C(14) 0.5278(6) 0.4584(3) 0.2790(9) 0.032(2) Uani d . 1.00 . C(15) 0.3911(7) 0.4753(4) 0.2745(9) 0.038(2) Uani d . 1.00 . C(16) 0.3529(7) 0.5466(4) 0.2224(10) 0.043(2) Uani d . 1.00 . C(17) 0.4479(8) 0.6006(4) 0.1741(10) 0.046(2) Uani d . 1.00 . C(18) 0.3296(6) 0.0192(4) 0.7230(9) 0.032(2) Uani d . 1.00 . C(19) 0.4358(6) 0.0676(4) 0.6738(8) 0.030(2) Uani d . 1.00 . C(20) 0.5702(6) 0.0450(4) 0.7067(9) 0.033(2) Uani d . 1.00 . C(21) 0.5942(6) -0.0248(4) 0.7766(8) 0.034(2) Uani d . 1.00 . C(22) 0.4843(8) -0.0719(4) 0.8188(9) 0.040(2) Uani d . 1.00 . H(1) 0.9401 0.4563 0.1325 0.0489 Uiso calc . 1.00 . H(2) 0.9103 0.5368 0.1383 0.0489 Uiso calc . 1.00 . H(3) 0.9247 0.9561 0.6258 0.0489 Uiso calc . 1.00 . H(4) 0.9377 1.0478 0.6439 0.0489 Uiso calc . 1.00 . H(5) 0.6328 0.6094 0.1553 0.0489 Uiso calc . 1.00 . H(6) 0.7262 0.5015 0.2151 0.0489 Uiso calc . 1.00 . H(7) 0.6673 0.3877 0.4122 0.0489 Uiso calc . 1.00 . H(8) 0.3332 0.4354 0.3372 0.0489 Uiso calc . 1.00 . H(9) 0.2298 0.5395 0.2034 0.0489 Uiso calc . 1.00 . H(10) 0.4342 0.6581 0.1487 0.0489 Uiso calc . 1.00 . H(11) 0.2579 -0.0778 0.8428 0.0489 Uiso calc . 1.00 . H(12) 0.2447 0.0540 0.7031 0.0489 Uiso calc . 1.00 . H(13) 0.3333 0.1481 0.5833 0.0489 Uiso calc . 1.00 . H(14) 0.6074 0.0780 0.6251 0.0489 Uiso calc . 1.00 . H(15) 0.6944 -0.0345 0.7577 0.0489 Uiso calc . 1.00 . H(16) 0.4965 -0.1276 0.8461 0.0489 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 Co(1) 0.0198(6) 0.0136(5) 0.0365(8) 0.0016(4) 0.0080(6) 0.0055(5) Co(2) 0.0195(6) 0.0128(5) 0.0326(8) 0.0006(4) 0.0062(5) 0.0041(5) Cl(1) 0.0215(8) 0.0289(8) 0.047(1) 0.0039(6) 0.0120(7) 0.0049(7) Cl(2) 0.0220(8) 0.0280(8) 0.056(1) 0.0003(6) 0.0138(8) 0.0100(7) Cl(3) 0.0270(9) 0.0315(9) 0.058(1) 0.0003(6) 0.0160(8) 0.0099(8) Cl(4) 0.0284(9) 0.0339(9) 0.056(1) 0.0100(7) 0.0174(8) 0.0119(8) O(1) 0.053(3) 0.023(2) 0.035(3) 0.006(2) 0.007(2) 0.005(2) O(2) 0.023(2) 0.017(2) 0.049(3) 0.001(2) 0.011(2) 0.010(2) O(3) 0.018(2) 0.019(2) 0.044(3) 0.000(2) 0.005(2) 0.004(2) O(4) 0.032(3) 0.016(2) 0.065(4) 0.000(2) 0.011(2) 0.008(2) O(5) 0.026(2) 0.018(2) 0.061(3) 0.006(2) 0.006(2) 0.001(2) O(6) 0.068(3) 0.020(2) 0.027(3) 0.003(2) -0.002(2) 0.005(2) O(7) 0.025(2) 0.015(2) 0.052(3) 0.003(2) 0.015(2) 0.007(2) O(8) 0.021(2) 0.017(2) 0.047(3) 0.000(2) 0.012(2) 0.006(2) O(9) 0.039(3) 0.018(2) 0.059(3) 0.006(2) -0.001(2) -0.001(2) O(10) 0.038(3) 0.014(2) 0.053(3) -0.005(2) 0.009(2) 0.008(2) O(11) 0.037(3) 0.046(3) 0.078(4) 0.004(2) 0.002(3) 0.023(3) O(12) 0.036(3) 0.039(3) 0.055(3) 0.007(2) 0.013(2) 0.012(2) N(1) 0.050(4) 0.040(3) 0.033(3) -0.012(3) 0.008(3) 0.009(3) N(2) 0.033(3) 0.039(3) 0.045(4) -0.006(3) 0.006(3) 0.005(3) C(1) 0.019(3) 0.019(3) 0.028(4) 0.001(2) 0.004(3) 0.002(2) C(2) 0.019(3) 0.027(3) 0.030(4) -0.002(2) 0.006(3) 0.001(3) C(3) 0.025(3) 0.012(3) 0.029(4) 0.004(2) 0.009(3) -0.001(2) C(4) 0.018(3) 0.028(3) 0.041(4) 0.000(2) 0.009(3) 0.005(3) C(5) 0.027(3) 0.020(3) 0.029(4) -0.005(2) 0.001(3) 0.002(3) C(6) 0.019(3) 0.021(3) 0.029(4) -0.002(2) -0.001(3) 0.005(3) C(7) 0.021(3) 0.019(3) 0.028(4) -0.001(2) 0.005(3) 0.003(2) C(8) 0.016(3) 0.025(3) 0.029(4) 0.001(2) 0.005(3) 0.007(3) C(9) 0.016(3) 0.019(3) 0.023(3) 0.001(2) -0.002(2) 0.003(2) C(10) 0.025(3) 0.026(3) 0.037(4) 0.002(3) 0.011(3) 0.000(3) C(11) 0.030(3) 0.018(3) 0.025(4) 0.006(2) 0.001(3) -0.003(2) C(12) 0.030(3) 0.023(3) 0.029(4) 0.000(3) 0.006(3) 0.003(3) C(13) 0.031(4) 0.037(4) 0.032(4) -0.001(3) 0.007(3) 0.001(3) C(14) 0.028(3) 0.027(3) 0.037(4) 0.003(3) -0.005(3) 0.003(3) C(15) 0.031(4) 0.045(4) 0.038(4) 0.001(3) 0.009(3) 0.009(3) C(16) 0.038(4) 0.051(4) 0.042(4) 0.006(3) 0.014(3) -0.003(3) C(17) 0.057(5) 0.045(4) 0.038(5) 0.015(4) 0.014(4) 0.001(3) C(18) 0.021(3) 0.043(4) 0.029(4) 0.006(3) 0.000(3) -0.001(3) C(19) 0.035(4) 0.031(3) 0.026(4) 0.010(3) 0.009(3) 0.004(3) C(20) 0.029(4) 0.040(4) 0.032(4) 0.003(3) 0.010(3) 0.007(3) C(21) 0.025(3) 0.043(4) 0.029(4) 0.009(3) -0.002(3) -0.004(3) C(22) 0.056(5) 0.028(4) 0.033(4) 0.003(3) -0.001(3) 0.004(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3762 _refine_ls_number_parameters 373 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0823 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0444 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.516 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.96 _refine_diff_density_max 0.68 #------------------------------------------------------------------------------ _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 Co(1) O(1) 2.077(4) 1_555 1_555 yes Co(1) O(1) 2.077(4) 1_555 2_766 yes Co(1) O(2) 2.069(4) 1_555 1_555 yes Co(1) O(2) 2.069(4) 1_555 2_766 yes Co(1) O(3) 2.125(4) 1_555 1_555 yes Co(1) O(3) 2.125(4) 1_555 2_766 yes Co(2) O(6) 2.076(4) 1_555 1_555 yes Co(2) O(6) 2.076(4) 1_555 2_777 yes Co(2) O(7) 2.065(4) 1_555 1_555 yes Co(2) O(7) 2.065(4) 1_555 2_777 yes Co(2) O(8) 2.114(4) 1_555 1_555 yes Co(2) O(8) 2.114(4) 1_555 2_777 yes Cl(1) C(1) 1.734(5) 1_555 1_555 yes Cl(2) C(4) 1.740(6) 1_555 1_555 yes Cl(3) C(7) 1.725(6) 1_555 1_555 yes Cl(4) C(10) 1.725(6) 1_555 1_555 yes O(1) H(1) 0.990 1_555 1_555 no O(1) H(2) 0.963 1_555 1_555 no O(2) C(2) 1.265(6) 1_555 1_555 yes O(3) C(3) 1.278(6) 1_555 1_555 yes O(3) H(7) 1.797 1_555 2_766 no O(4) C(5) 1.235(6) 1_555 1_555 yes O(4) H(4) 1.687 1_555 2_776 no O(5) C(6) 1.250(6) 1_555 1_555 yes O(5) H(3) 1.831 1_555 1_555 no O(5) H(13) 1.864 1_555 2_666 no O(6) H(3) 0.941 1_555 1_555 no O(6) H(4) 1.048 1_555 1_555 no O(7) C(8) 1.262(6) 1_555 1_555 yes O(8) C(9) 1.281(6) 1_555 1_555 yes O(8) H(11) 1.764 1_555 1_665 no O(9) C(11) 1.232(6) 1_555 1_555 yes O(9) H(1) 1.766 1_555 2_766 no O(10) C(12) 1.249(6) 1_555 1_555 yes O(10) H(2) 1.893 1_555 1_556 no O(11) C(14) 1.328(7) 1_555 1_555 yes O(11) H(7) 1.077 1_555 1_555 no O(12) C(19) 1.331(7) 1_555 1_555 yes O(12) H(13) 0.856 1_555 1_555 no N(1) C(13) 1.319(8) 1_555 1_555 yes N(1) C(17) 1.345(9) 1_555 1_555 yes N(1) H(5) 0.733 1_555 1_555 no N(1) H(6) 2.086 1_555 1_555 no N(1) H(10) 2.013 1_555 1_555 no N(2) C(18) 1.324(8) 1_555 1_555 yes N(2) C(22) 1.335(8) 1_555 1_555 yes N(2) H(11) 1.194 1_555 1_555 no N(2) H(16) 2.039 1_555 1_555 no C(1) C(2) 1.386(8) 1_555 1_555 yes C(1) C(6) 1.385(7) 1_555 1_555 yes C(2) C(3) 1.534(7) 1_555 1_555 yes C(3) C(4) 1.380(7) 1_555 1_555 yes C(4) C(5) 1.403(8) 1_555 1_555 yes C(5) C(6) 1.547(8) 1_555 1_555 yes C(7) C(8) 1.393(7) 1_555 1_555 yes C(7) C(12) 1.399(8) 1_555 1_555 yes C(8) C(9) 1.521(7) 1_555 1_555 yes C(9) C(10) 1.371(8) 1_555 1_555 yes C(10) C(11) 1.429(8) 1_555 1_555 yes C(11) C(12) 1.545(8) 1_555 1_555 yes C(13) C(14) 1.380(8) 1_555 1_555 yes C(13) H(5) 1.757 1_555 1_555 no C(13) H(6) 1.098 1_555 1_555 no C(14) C(15) 1.391(8) 1_555 1_555 yes C(14) H(7) 2.084 1_555 1_555 no C(14) H(8) 2.040 1_555 1_555 no C(15) C(16) 1.375(9) 1_555 1_555 yes C(15) H(8) 1.041 1_555 1_555 no C(15) H(9) 2.027 1_555 1_555 no C(16) C(17) 1.363(9) 1_555 1_555 yes C(16) H(9) 1.179 1_555 1_555 no C(16) H(10) 2.145 1_555 1_555 no C(17) H(5) 1.832 1_555 1_555 no C(17) H(10) 1.032 1_555 1_555 no C(18) C(19) 1.387(8) 1_555 1_555 yes C(18) H(11) 2.074 1_555 1_555 no C(18) H(12) 1.064 1_555 1_555 no C(19) C(20) 1.391(8) 1_555 1_555 yes C(19) H(12) 1.917 1_555 1_555 no C(19) H(13) 1.881 1_555 1_555 no C(19) H(14) 1.779 1_555 1_555 no C(20) C(21) 1.366(8) 1_555 1_555 yes C(20) H(14) 0.962 1_555 1_555 no C(20) H(15) 1.927 1_555 1_555 no C(21) C(22) 1.380(9) 1_555 1_555 yes C(21) H(15) 1.043 1_555 1_555 no C(21) H(16) 2.068 1_555 1_555 no C(22) H(16) 1.004 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 O(1) Co(1) O(1) 180.0 1_555 1_555 2_766 yes O(1) Co(1) O(2) 91.8(2) 1_555 1_555 1_555 yes O(1) Co(1) O(2) 88.2(2) 1_555 1_555 2_766 yes O(1) Co(1) O(3) 87.9(2) 1_555 1_555 1_555 yes O(1) Co(1) O(3) 92.1(2) 1_555 1_555 2_766 yes O(1) Co(1) O(2) 88.2(2) 2_766 1_555 1_555 yes O(1) Co(1) O(2) 91.8(2) 2_766 1_555 2_766 yes O(1) Co(1) O(3) 92.1(2) 2_766 1_555 1_555 yes O(1) Co(1) O(3) 87.9(2) 2_766 1_555 2_766 yes O(2) Co(1) O(2) 180.0 1_555 1_555 2_766 yes O(2) Co(1) O(3) 77.6(1) 1_555 1_555 1_555 yes O(2) Co(1) O(3) 102.4(1) 1_555 1_555 2_766 yes O(2) Co(1) O(3) 102.4(1) 2_766 1_555 1_555 yes O(2) Co(1) O(3) 77.6(1) 2_766 1_555 2_766 yes O(3) Co(1) O(3) 180.0 1_555 1_555 2_766 yes O(6) Co(2) O(6) 180.0 1_555 1_555 2_777 yes O(6) Co(2) O(7) 92.5(2) 1_555 1_555 1_555 yes O(6) Co(2) O(7) 87.5(2) 1_555 1_555 2_777 yes O(6) Co(2) O(8) 88.1(2) 1_555 1_555 1_555 yes O(6) Co(2) O(8) 91.9(2) 1_555 1_555 2_777 yes O(6) Co(2) O(7) 87.5(2) 2_777 1_555 1_555 yes O(6) Co(2) O(7) 92.5(2) 2_777 1_555 2_777 yes O(6) Co(2) O(8) 91.9(2) 2_777 1_555 1_555 yes O(6) Co(2) O(8) 88.1(2) 2_777 1_555 2_777 yes O(7) Co(2) O(7) 180.0 1_555 1_555 2_777 yes O(7) Co(2) O(8) 78.0(1) 1_555 1_555 1_555 yes O(7) Co(2) O(8) 102.0(1) 1_555 1_555 2_777 yes O(7) Co(2) O(8) 102.0(1) 2_777 1_555 1_555 yes O(7) Co(2) O(8) 78.0(1) 2_777 1_555 2_777 yes O(8) Co(2) O(8) 180.0 1_555 1_555 2_777 yes Co(1) O(1) H(1) 121.6(3) 1_555 1_555 1_555 no Co(1) O(1) H(2) 134.1(3) 1_555 1_555 1_555 no H(1) O(1) H(2) 94.5(4) 1_555 1_555 1_555 no Co(1) O(2) C(2) 116.1(3) 1_555 1_555 1_555 yes Co(1) O(3) C(3) 112.9(3) 1_555 1_555 1_555 yes Co(1) O(3) H(7) 127.9(2) 1_555 1_555 2_766 no C(3) O(3) H(7) 119.0(3) 1_555 1_555 2_766 no C(5) O(4) H(4) 135.1(4) 1_555 1_555 2_776 no C(6) O(5) H(3) 126.8(4) 1_555 1_555 1_555 no C(6) O(5) H(13) 119.1(4) 1_555 1_555 2_666 no H(3) O(5) H(13) 109.8(2) 1_555 1_555 2_666 no Co(2) O(6) H(3) 130.5(3) 1_555 1_555 1_555 no Co(2) O(6) H(4) 126.9(3) 1_555 1_555 1_555 no H(3) O(6) H(4) 102.3(4) 1_555 1_555 1_555 no Co(2) O(7) C(8) 115.1(3) 1_555 1_555 1_555 yes Co(2) O(8) C(9) 113.5(3) 1_555 1_555 1_555 yes Co(2) O(8) H(11) 117.8(2) 1_555 1_555 1_665 no C(9) O(8) H(11) 126.0(4) 1_555 1_555 1_665 no C(11) O(9) H(1) 132.9(5) 1_555 1_555 2_766 no C(12) O(10) H(2) 131.9(4) 1_555 1_555 1_556 no C(14) O(11) H(7) 119.7(5) 1_555 1_555 1_555 no C(19) O(12) H(13) 117.0(5) 1_555 1_555 1_555 no C(13) N(1) C(17) 124.3(5) 1_555 1_555 1_555 yes C(13) N(1) H(5) 114.8(7) 1_555 1_555 1_555 no C(13) N(1) H(6) 27.4(3) 1_555 1_555 1_555 no C(13) N(1) H(10) 151.6(4) 1_555 1_555 1_555 no C(17) N(1) H(5) 120.9(7) 1_555 1_555 1_555 no C(17) N(1) H(6) 151.3(5) 1_555 1_555 1_555 no C(17) N(1) H(10) 27.7(3) 1_555 1_555 1_555 no H(5) N(1) H(6) 87.6(5) 1_555 1_555 1_555 no H(5) N(1) H(10) 93.4(5) 1_555 1_555 1_555 no H(6) N(1) H(10) 179.0(3) 1_555 1_555 1_555 no C(18) N(2) C(22) 123.5(5) 1_555 1_555 1_555 yes C(18) N(2) H(11) 110.8(5) 1_555 1_555 1_555 no C(18) N(2) H(16) 147.5(4) 1_555 1_555 1_555 no C(22) N(2) H(11) 125.5(5) 1_555 1_555 1_555 no C(22) N(2) H(16) 25.1(3) 1_555 1_555 1_555 no H(11) N(2) H(16) 101.5(3) 1_555 1_555 1_555 no Cl(1) C(1) C(2) 117.5(4) 1_555 1_555 1_555 yes Cl(1) C(1) C(6) 119.3(4) 1_555 1_555 1_555 yes C(2) C(1) C(6) 123.1(5) 1_555 1_555 1_555 yes O(2) C(2) C(1) 125.4(5) 1_555 1_555 1_555 yes O(2) C(2) C(3) 115.1(5) 1_555 1_555 1_555 yes C(1) C(2) C(3) 119.5(5) 1_555 1_555 1_555 yes O(3) C(3) C(2) 115.7(5) 1_555 1_555 1_555 yes O(3) C(3) C(4) 126.8(5) 1_555 1_555 1_555 yes C(2) C(3) C(4) 117.5(5) 1_555 1_555 1_555 yes Cl(2) C(4) C(3) 119.3(4) 1_555 1_555 1_555 yes Cl(2) C(4) C(5) 117.2(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 123.5(5) 1_555 1_555 1_555 yes O(4) C(5) C(4) 124.3(6) 1_555 1_555 1_555 yes O(4) C(5) C(6) 117.3(5) 1_555 1_555 1_555 yes C(4) C(5) C(6) 118.4(5) 1_555 1_555 1_555 yes O(5) C(6) C(1) 125.7(5) 1_555 1_555 1_555 yes O(5) C(6) C(5) 116.6(5) 1_555 1_555 1_555 yes C(1) C(6) C(5) 117.7(5) 1_555 1_555 1_555 yes Cl(3) C(7) C(8) 118.8(4) 1_555 1_555 1_555 yes Cl(3) C(7) C(12) 118.8(4) 1_555 1_555 1_555 yes C(8) C(7) C(12) 122.4(5) 1_555 1_555 1_555 yes O(7) C(8) C(7) 124.4(5) 1_555 1_555 1_555 yes O(7) C(8) C(9) 116.6(5) 1_555 1_555 1_555 yes C(7) C(8) C(9) 119.0(5) 1_555 1_555 1_555 yes O(8) C(9) C(8) 115.2(5) 1_555 1_555 1_555 yes O(8) C(9) C(10) 124.8(5) 1_555 1_555 1_555 yes C(8) C(9) C(10) 119.9(5) 1_555 1_555 1_555 yes Cl(4) C(10) C(9) 120.6(4) 1_555 1_555 1_555 yes Cl(4) C(10) C(11) 117.3(5) 1_555 1_555 1_555 yes C(9) C(10) C(11) 122.1(5) 1_555 1_555 1_555 yes O(9) C(11) C(10) 124.7(6) 1_555 1_555 1_555 yes O(9) C(11) C(12) 117.6(5) 1_555 1_555 1_555 yes C(10) C(11) C(12) 117.7(5) 1_555 1_555 1_555 yes O(10) C(12) C(7) 125.0(5) 1_555 1_555 1_555 yes O(10) C(12) C(11) 116.5(5) 1_555 1_555 1_555 yes C(7) C(12) C(11) 118.5(5) 1_555 1_555 1_555 yes N(1) C(13) C(14) 119.5(6) 1_555 1_555 1_555 yes N(1) C(13) H(5) 22.3(3) 1_555 1_555 1_555 no N(1) C(13) H(6) 119.0(5) 1_555 1_555 1_555 no C(14) C(13) H(5) 141.8(5) 1_555 1_555 1_555 no C(14) C(13) H(6) 120.9(6) 1_555 1_555 1_555 no H(5) C(13) H(6) 97.0(4) 1_555 1_555 1_555 no O(11) C(14) C(13) 122.1(6) 1_555 1_555 1_555 yes O(11) C(14) C(15) 119.8(6) 1_555 1_555 1_555 yes O(11) C(14) H(7) 26.7(2) 1_555 1_555 1_555 no O(11) C(14) H(8) 92.2(4) 1_555 1_555 1_555 no C(13) C(14) C(15) 118.1(6) 1_555 1_555 1_555 yes C(13) C(14) H(7) 99.9(4) 1_555 1_555 1_555 no C(13) C(14) H(8) 145.2(5) 1_555 1_555 1_555 no C(15) C(14) H(7) 138.7(5) 1_555 1_555 1_555 no C(15) C(14) H(8) 28.0(3) 1_555 1_555 1_555 no H(7) C(14) H(8) 111.3(3) 1_555 1_555 1_555 no C(14) C(15) C(16) 119.8(6) 1_555 1_555 1_555 yes C(14) C(15) H(8) 113.2(6) 1_555 1_555 1_555 no C(14) C(15) H(9) 153.0(5) 1_555 1_555 1_555 no C(16) C(15) H(8) 125.8(6) 1_555 1_555 1_555 no C(16) C(15) H(9) 34.2(3) 1_555 1_555 1_555 no H(8) C(15) H(9) 93.8(4) 1_555 1_555 1_555 no C(15) C(16) C(17) 120.4(6) 1_555 1_555 1_555 yes C(15) C(16) H(9) 104.7(6) 1_555 1_555 1_555 no C(15) C(16) H(10) 142.8(5) 1_555 1_555 1_555 no C(17) C(16) H(9) 133.6(7) 1_555 1_555 1_555 no C(17) C(16) H(10) 22.7(3) 1_555 1_555 1_555 no H(9) C(16) H(10) 112.2(5) 1_555 1_555 1_555 no N(1) C(17) C(16) 117.8(6) 1_555 1_555 1_555 yes N(1) C(17) H(5) 20.1(3) 1_555 1_555 1_555 no N(1) C(17) H(10) 115.1(7) 1_555 1_555 1_555 no C(16) C(17) H(5) 137.8(6) 1_555 1_555 1_555 no C(16) C(17) H(10) 126.6(7) 1_555 1_555 1_555 no H(5) C(17) H(10) 95.2(5) 1_555 1_555 1_555 no N(2) C(18) C(19) 119.7(5) 1_555 1_555 1_555 yes N(2) C(18) H(11) 32.6(3) 1_555 1_555 1_555 no N(2) C(18) H(12) 137.7(6) 1_555 1_555 1_555 no C(19) C(18) H(11) 151.9(5) 1_555 1_555 1_555 no C(19) C(18) H(12) 102.2(5) 1_555 1_555 1_555 no H(11) C(18) H(12) 105.2(4) 1_555 1_555 1_555 no O(12) C(19) C(18) 123.5(6) 1_555 1_555 1_555 yes O(12) C(19) C(20) 118.5(5) 1_555 1_555 1_555 yes O(12) C(19) H(12) 91.0(4) 1_555 1_555 1_555 no O(12) C(19) H(13) 23.9(2) 1_555 1_555 1_555 no O(12) C(19) H(14) 87.3(4) 1_555 1_555 1_555 no C(18) C(19) C(20) 117.9(6) 1_555 1_555 1_555 yes C(18) C(19) H(12) 32.9(3) 1_555 1_555 1_555 no C(18) C(19) H(13) 99.7(4) 1_555 1_555 1_555 no C(18) C(19) H(14) 147.8(5) 1_555 1_555 1_555 no C(20) C(19) H(12) 150.2(5) 1_555 1_555 1_555 no C(20) C(19) H(13) 142.4(5) 1_555 1_555 1_555 no C(20) C(19) H(14) 32.5(3) 1_555 1_555 1_555 no H(12) C(19) H(13) 67.1(2) 1_555 1_555 1_555 no H(12) C(19) H(14) 174.8(4) 1_555 1_555 1_555 no H(13) C(19) H(14) 111.1(3) 1_555 1_555 1_555 no C(19) C(20) C(21) 120.5(5) 1_555 1_555 1_555 yes C(19) C(20) H(14) 96.5(6) 1_555 1_555 1_555 no C(19) C(20) H(15) 150.5(5) 1_555 1_555 1_555 no C(21) C(20) H(14) 137.8(6) 1_555 1_555 1_555 no C(21) C(20) H(15) 31.5(3) 1_555 1_555 1_555 no H(14) C(20) H(15) 107.4(4) 1_555 1_555 1_555 no C(20) C(21) C(22) 119.3(6) 1_555 1_555 1_555 yes C(20) C(21) H(15) 105.4(6) 1_555 1_555 1_555 no C(20) C(21) H(16) 143.5(5) 1_555 1_555 1_555 no C(22) C(21) H(15) 133.7(7) 1_555 1_555 1_555 no C(22) C(21) H(16) 25.0(3) 1_555 1_555 1_555 no H(15) C(21) H(16) 108.8(4) 1_555 1_555 1_555 no N(2) C(22) C(21) 118.9(6) 1_555 1_555 1_555 yes N(2) C(22) H(16) 120.6(6) 1_555 1_555 1_555 no C(21) C(22) H(16) 119.5(7) 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 Cl(1) O(12) 3.128(4) 1_555 2_666 ? O(1) O(10) 2.786(6) 1_555 1_554 ? O(1) O(9) 3.112(6) 1_555 1_554 ? O(4) O(6) 2.704(6) 1_555 2_776 ? O(5) O(12) 2.675(6) 1_555 2_666 ? O(8) N(2) 2.920(6) 1_555 1_665 ? O(10) N(1) 2.866(7) 1_555 1_556 ? #------------------------------------------------------------------------------ _publ_requested_journal ' J. Chem. Soc., Dalton Transactions' _publ_contact_author ; Satoshi Kawata Department of Chemistry Shizuoka University 836 Oya, Shizuoka 422-8529, Japan ; _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 ; Novel Inclusion Structures Constructed from Metal(II)-Chloranilate Monomer Compounds ; _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 ; #===END data_{(4pyOH2)2[Cu(CA)2(H2O)2]}n #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 29 07:44:29 2000' _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 705.73 _chemical_formula_analytical ? _chemical_formula_sum 'C22 H16 Cl4 Cu N2 O12 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.028(2) _cell_length_b 9.797(2) _cell_length_c 8.764(2) _cell_angle_alpha 113.17(2) _cell_angle_beta 117.23(1) _cell_angle_gamma 71.65(2) _cell_volume 625.0(2) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 14.5 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'violet' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.875 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 355.00 _exptl_absorpt_coefficient_mu 1.373 _exptl_absorpt_correction_type 'psi scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 0.996 _exptl_absorpt_correction_T_min 0.906 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.04 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 0 -1 -3 -1 0 -2 0 0 _diffrn_reflns_number 3062 _reflns_number_total 2873 _reflns_number_observed 1966 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_av_sigmaI/netI 0.089 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.08280 _diffrn_orient_matrix_UB_12 0.07583 _diffrn_orient_matrix_UB_13 0.05042 _diffrn_orient_matrix_UB_21 0.00696 _diffrn_orient_matrix_UB_22 0.07509 _diffrn_orient_matrix_UB_23 -0.04653 _diffrn_orient_matrix_UB_31 -0.09511 _diffrn_orient_matrix_UB_32 -0.03585 _diffrn_orient_matrix_UB_33 -0.11548 #------------------------------------------------------------------------------ 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 Cu 0 1 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 12 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 22 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 16 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 2 0.006 0.003 ;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 Cu(1) 0.0000 0.0000 0.0000 0.0314(2) Uani d . 0.50 S Cl(1) -0.4562(1) 0.3489(1) -0.3260(1) 0.0395(3) Uani d . 1.00 . Cl(2) -0.4991(1) -0.2296(1) -0.1999(1) 0.0447(3) Uani d . 1.00 . O(1) -0.1694(3) 0.1370(3) -0.1355(3) 0.0282(6) Uani d . 1.00 . O(2) -0.1898(3) -0.0984(3) -0.0815(3) 0.0314(7) Uani d . 1.00 . O(3) -0.7506(3) 0.1987(3) -0.4801(3) 0.0353(7) Uani d . 1.00 . O(4) -0.7768(3) -0.0326(3) -0.4111(4) 0.0455(9) Uani d . 1.00 . O(5) 0.0640(3) -0.1452(3) -0.2922(3) 0.0362(7) Uani d . 1.00 . O(6) -0.2241(3) 0.3837(3) 0.1881(4) 0.0422(8) Uani d . 1.00 . N(1) 0.0540(4) 0.6668(4) 0.2442(5) 0.045(1) Uani d . 1.00 . C(1) -0.3181(4) 0.1066(4) -0.2026(4) 0.0236(8) Uani d . 1.00 . C(2) -0.4624(4) 0.1859(4) -0.2969(5) 0.0272(9) Uani d . 1.00 . C(3) -0.6213(4) 0.1377(4) -0.3809(4) 0.0259(9) Uani d . 1.00 . C(4) -0.6344(4) -0.0001(4) -0.3453(5) 0.0288(9) Uani d . 1.00 . C(5) -0.4841(4) -0.0760(4) -0.2416(5) 0.0280(9) Uani d . 1.00 . C(6) -0.3295(4) -0.0322(4) -0.1730(4) 0.0251(9) Uani d . 1.00 . C(7) -0.1278(5) 0.4712(4) 0.2076(5) 0.032(1) Uani d . 1.00 . C(8) -0.2037(5) 0.5802(4) 0.1158(5) 0.038(1) Uani d . 1.00 . C(9) -0.1104(5) 0.6746(4) 0.1350(5) 0.041(1) Uani d . 1.00 . C(10) 0.1301(5) 0.5637(5) 0.3336(6) 0.048(1) Uani d . 1.00 . C(11) 0.0444(5) 0.4628(4) 0.3164(5) 0.037(1) Uani d . 1.00 . H(1) -0.0409 -0.1433 -0.3685 0.0515 Uiso calc . 1.00 . H(2) 0.1216 -0.0957 -0.3061 0.0515 Uiso calc . 1.00 . H(3) -0.1550 0.2971 0.2383 0.0515 Uiso calc . 1.00 . H(4) -0.3220 0.5742 0.0300 0.0515 Uiso calc . 1.00 . H(5) -0.1555 0.7694 0.0943 0.0515 Uiso calc . 1.00 . H(6) 0.1177 0.7315 0.2363 0.0515 Uiso calc . 1.00 . H(7) 0.2521 0.5520 0.4087 0.0515 Uiso calc . 1.00 . H(8) 0.1005 0.3870 0.3979 0.0515 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 Cu(1) 0.0171(3) 0.0335(4) 0.0422(4) -0.0074(3) -0.0032(3) 0.0231(3) Cl(1) 0.0307(5) 0.0337(5) 0.0573(6) -0.0064(4) 0.0058(4) 0.0270(5) Cl(2) 0.0325(5) 0.0533(6) 0.0602(7) -0.0154(4) 0.0006(5) 0.0401(6) O(1) 0.018(1) 0.031(1) 0.036(1) -0.0075(10) -0.0002(10) 0.019(1) O(2) 0.019(1) 0.036(1) 0.039(1) -0.008(1) -0.003(1) 0.025(1) O(3) 0.020(1) 0.042(2) 0.044(2) -0.003(1) 0.001(1) 0.025(1) O(4) 0.021(1) 0.063(2) 0.064(2) -0.014(1) -0.001(1) 0.043(2) O(5) 0.022(1) 0.044(2) 0.048(2) -0.010(1) 0.003(1) 0.026(1) O(6) 0.037(2) 0.040(2) 0.057(2) -0.009(1) 0.011(1) 0.025(1) N(1) 0.042(2) 0.050(2) 0.061(2) -0.011(2) 0.016(2) 0.033(2) C(1) 0.019(2) 0.027(2) 0.026(2) -0.005(1) 0.006(1) 0.011(1) C(2) 0.021(2) 0.028(2) 0.035(2) -0.005(1) 0.004(1) 0.018(2) C(3) 0.019(2) 0.032(2) 0.029(2) 0.000(1) 0.006(1) 0.015(2) C(4) 0.020(2) 0.037(2) 0.034(2) -0.006(1) 0.005(1) 0.020(2) C(5) 0.022(2) 0.033(2) 0.034(2) -0.009(1) 0.003(1) 0.019(2) C(6) 0.022(2) 0.029(2) 0.025(2) -0.006(1) 0.004(1) 0.014(2) C(7) 0.039(2) 0.028(2) 0.033(2) -0.003(2) 0.018(2) 0.010(2) C(8) 0.037(2) 0.036(2) 0.040(2) -0.005(2) 0.007(2) 0.019(2) C(9) 0.044(2) 0.041(2) 0.047(2) -0.002(2) 0.015(2) 0.026(2) C(10) 0.034(2) 0.060(3) 0.062(3) -0.007(2) 0.007(2) 0.040(2) C(11) 0.035(2) 0.042(2) 0.045(2) 0.000(2) 0.015(2) 0.027(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1966 _refine_ls_number_parameters 187 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0349 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0335 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.583 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.32 _refine_diff_density_max 0.33 #------------------------------------------------------------------------------ _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 Cu(1) O(1) 1.962(2) 1_555 1_555 yes Cu(1) O(1) 1.962(2) 1_555 2_555 yes Cu(1) O(2) 1.937(2) 1_555 1_555 yes Cu(1) O(2) 1.937(2) 1_555 2_555 yes Cu(1) O(5) 2.623(3) 1_555 1_555 yes Cu(1) O(5) 2.623(3) 1_555 2_555 yes Cu(1) C(1) 2.719(3) 1_555 1_555 yes Cu(1) C(1) 2.719(3) 1_555 2_555 yes Cu(1) C(6) 2.709(3) 1_555 1_555 yes Cu(1) C(6) 2.709(3) 1_555 2_555 yes Cu(1) H(1) 2.865 1_555 1_555 no Cu(1) H(1) 2.865 1_555 2_555 no Cu(1) H(2) 3.058 1_555 1_555 no Cu(1) H(2) 3.058 1_555 2_555 no Cl(1) O(1) 3.031(2) 1_555 1_555 yes Cl(1) O(3) 2.945(3) 1_555 1_555 yes Cl(1) C(1) 2.698(3) 1_555 1_555 yes Cl(1) C(2) 1.734(3) 1_555 1_555 yes Cl(1) C(3) 2.690(4) 1_555 1_555 yes Cl(1) H(4) 2.980 1_555 1_555 no Cl(1) H(6) 2.711 1_555 2_565 no Cl(1) H(7) 2.787 1_555 2_565 no Cl(2) O(2) 3.014(2) 1_555 1_555 yes Cl(2) O(4) 2.993(3) 1_555 1_555 yes Cl(2) C(4) 2.697(3) 1_555 1_555 yes Cl(2) C(5) 1.738(3) 1_555 1_555 yes Cl(2) C(6) 2.704(3) 1_555 1_555 yes Cl(2) H(2) 3.087 1_555 1_455 no Cl(2) H(4) 2.911 1_555 1_545 no Cl(2) H(5) 2.991 1_555 1_545 no O(1) O(2) 2.604(3) 1_555 1_555 yes O(1) O(2) 2.902(3) 1_555 2_555 yes O(1) O(6) 3.044(4) 1_555 1_555 yes O(1) N(1) 3.049(4) 1_555 2_565 yes O(1) C(1) 1.276(4) 1_555 1_555 yes O(1) C(2) 2.354(4) 1_555 1_555 yes O(1) C(6) 2.365(4) 1_555 1_555 yes O(1) H(1) 2.967 1_555 1_555 no O(1) H(3) 2.984 1_555 1_555 no O(1) H(6) 2.076 1_555 2_565 no O(2) C(1) 2.364(4) 1_555 1_555 yes O(2) C(5) 2.354(4) 1_555 1_555 yes O(2) C(6) 1.274(4) 1_555 1_555 yes O(2) H(2) 3.046 1_555 2_555 no O(2) H(5) 2.243 1_555 1_545 no O(3) O(4) 2.665(3) 1_555 1_555 yes O(3) O(5) 2.684(3) 1_555 2_454 yes O(3) C(2) 2.344(4) 1_555 1_555 yes O(3) C(3) 1.232(4) 1_555 1_555 yes O(3) C(4) 2.383(4) 1_555 1_555 yes O(3) H(1) 1.841 1_555 2_454 no O(3) H(8) 2.243 1_555 1_454 no O(4) O(5) 2.765(3) 1_555 1_455 yes O(4) C(3) 2.369(4) 1_555 1_555 yes O(4) C(4) 1.234(4) 1_555 1_555 yes O(4) C(5) 2.360(4) 1_555 1_555 yes O(4) H(1) 2.708 1_555 2_454 no O(4) H(2) 1.909 1_555 1_455 no O(4) H(6) 2.978 1_555 1_444 no O(5) O(6) 2.593(3) 1_555 2_555 yes O(5) H(1) 0.874 1_555 1_555 no O(5) H(2) 0.886 1_555 1_555 no O(5) H(3) 1.594 1_555 2_555 no O(5) H(8) 2.811 1_555 2_555 no O(6) C(7) 1.318(4) 1_555 1_555 yes O(6) C(8) 2.330(4) 1_555 1_555 yes O(6) C(11) 2.397(4) 1_555 1_555 yes O(6) H(3) 1.006 1_555 1_555 no O(6) H(4) 2.461 1_555 1_555 no O(6) H(8) 2.655 1_555 1_555 no N(1) C(7) 2.735(5) 1_555 1_555 yes N(1) C(8) 2.344(5) 1_555 1_555 yes N(1) C(9) 1.346(5) 1_555 1_555 yes N(1) C(10) 1.341(5) 1_555 1_555 yes N(1) C(11) 2.357(5) 1_555 1_555 yes N(1) H(5) 1.971 1_555 1_555 no N(1) H(6) 1.018 1_555 1_555 no N(1) H(7) 2.048 1_555 1_555 no C(1) C(2) 1.367(4) 1_555 1_555 yes C(1) C(3) 2.442(4) 1_555 1_555 yes C(1) C(4) 2.897(4) 1_555 1_555 yes C(1) C(5) 2.510(4) 1_555 1_555 yes C(1) C(6) 1.522(4) 1_555 1_555 yes C(1) H(6) 2.923 1_555 2_565 no C(2) C(3) 1.418(4) 1_555 1_555 yes C(2) C(4) 2.546(4) 1_555 1_555 yes C(2) C(5) 2.871(4) 1_555 1_555 yes C(2) C(6) 2.491(4) 1_555 1_555 yes C(3) C(4) 1.549(4) 1_555 1_555 yes C(3) C(5) 2.530(4) 1_555 1_555 yes C(3) C(6) 2.874(4) 1_555 1_555 yes C(3) H(1) 2.826 1_555 2_454 no C(4) C(5) 1.410(4) 1_555 1_555 yes C(4) C(6) 2.445(4) 1_555 1_555 yes C(4) H(2) 2.845 1_555 1_455 no C(5) C(6) 1.378(4) 1_555 1_555 yes C(7) C(8) 1.402(5) 1_555 1_555 yes C(7) C(9) 2.383(5) 1_555 1_555 yes C(7) C(10) 2.377(5) 1_555 1_555 yes C(7) C(11) 1.399(5) 1_555 1_555 yes C(7) H(3) 1.931 1_555 1_555 no C(7) H(4) 2.034 1_555 1_555 no C(7) H(8) 2.139 1_555 1_555 no C(7) H(8) 3.099 1_555 2_566 no C(8) C(9) 1.353(5) 1_555 1_555 yes C(8) C(10) 2.725(5) 1_555 1_555 yes C(8) C(11) 2.407(5) 1_555 1_555 yes C(8) H(4) 0.990 1_555 1_555 no C(8) H(5) 2.125 1_555 1_555 no C(9) C(10) 2.338(5) 1_555 1_555 yes C(9) C(11) 2.742(5) 1_555 1_555 yes C(9) H(4) 2.079 1_555 1_555 no C(9) H(5) 1.023 1_555 1_555 no C(9) H(6) 2.000 1_555 1_555 no C(10) C(11) 1.362(5) 1_555 1_555 yes C(10) H(6) 2.083 1_555 1_555 no C(10) H(7) 0.988 1_555 1_555 no C(10) H(8) 2.141 1_555 1_555 no C(11) H(3) 2.487 1_555 1_555 no C(11) H(7) 2.005 1_555 1_555 no C(11) H(8) 1.081 1_555 1_555 no C(11) H(8) 3.006 1_555 2_566 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 O(1) Cu(1) O(1) 180.0 1_555 1_555 2_555 yes O(1) Cu(1) O(2) 83.79(9) 1_555 1_555 1_555 yes O(1) Cu(1) O(2) 96.21(9) 1_555 1_555 2_555 yes O(1) Cu(1) O(5) 85.68(9) 1_555 1_555 1_555 yes O(1) Cu(1) O(5) 94.32(9) 1_555 1_555 2_555 yes O(1) Cu(1) C(1) 25.70(9) 1_555 1_555 1_555 yes O(1) Cu(1) C(1) 154.30(9) 1_555 1_555 2_555 yes O(1) Cu(1) C(6) 58.24(9) 1_555 1_555 1_555 yes O(1) Cu(1) C(6) 121.76(9) 1_555 1_555 2_555 yes O(1) Cu(1) H(1) 73.18(7) 1_555 1_555 1_555 no O(1) Cu(1) H(1) 106.82(7) 1_555 1_555 2_555 no O(1) Cu(1) H(2) 81.73(7) 1_555 1_555 1_555 no O(1) Cu(1) H(2) 98.27(7) 1_555 1_555 2_555 no O(1) Cu(1) O(2) 96.21(9) 2_555 1_555 1_555 yes O(1) Cu(1) O(2) 83.79(9) 2_555 1_555 2_555 yes O(1) Cu(1) O(5) 94.32(9) 2_555 1_555 1_555 yes O(1) Cu(1) O(5) 85.68(9) 2_555 1_555 2_555 yes O(1) Cu(1) C(1) 154.30(9) 2_555 1_555 1_555 yes O(1) Cu(1) C(1) 25.70(9) 2_555 1_555 2_555 yes O(1) Cu(1) C(6) 121.76(9) 2_555 1_555 1_555 yes O(1) Cu(1) C(6) 58.24(9) 2_555 1_555 2_555 yes O(1) Cu(1) H(1) 106.82(7) 2_555 1_555 1_555 no O(1) Cu(1) H(1) 73.18(7) 2_555 1_555 2_555 no O(1) Cu(1) H(2) 98.27(7) 2_555 1_555 1_555 no O(1) Cu(1) H(2) 81.73(7) 2_555 1_555 2_555 no O(2) Cu(1) O(2) 180.0 1_555 1_555 2_555 yes O(2) Cu(1) O(5) 94.35(9) 1_555 1_555 1_555 yes O(2) Cu(1) O(5) 85.65(9) 1_555 1_555 2_555 yes O(2) Cu(1) C(1) 58.14(9) 1_555 1_555 1_555 yes O(2) Cu(1) C(1) 121.86(9) 1_555 1_555 2_555 yes O(2) Cu(1) C(6) 25.58(9) 1_555 1_555 1_555 yes O(2) Cu(1) C(6) 154.42(9) 1_555 1_555 2_555 yes O(2) Cu(1) H(1) 80.75(7) 1_555 1_555 1_555 no O(2) Cu(1) H(1) 99.25(7) 1_555 1_555 2_555 no O(2) Cu(1) H(2) 108.84(8) 1_555 1_555 1_555 no O(2) Cu(1) H(2) 71.16(8) 1_555 1_555 2_555 no O(2) Cu(1) O(5) 85.65(9) 2_555 1_555 1_555 yes O(2) Cu(1) O(5) 94.35(9) 2_555 1_555 2_555 yes O(2) Cu(1) C(1) 121.86(9) 2_555 1_555 1_555 yes O(2) Cu(1) C(1) 58.14(9) 2_555 1_555 2_555 yes O(2) Cu(1) C(6) 154.42(9) 2_555 1_555 1_555 yes O(2) Cu(1) C(6) 25.58(9) 2_555 1_555 2_555 yes O(2) Cu(1) H(1) 99.25(7) 2_555 1_555 1_555 no O(2) Cu(1) H(1) 80.75(7) 2_555 1_555 2_555 no O(2) Cu(1) H(2) 71.16(8) 2_555 1_555 1_555 no O(2) Cu(1) H(2) 108.84(8) 2_555 1_555 2_555 no O(5) Cu(1) O(5) 180.0 1_555 1_555 2_555 yes O(5) Cu(1) C(1) 89.67(9) 1_555 1_555 1_555 yes O(5) Cu(1) C(1) 90.33(9) 1_555 1_555 2_555 yes O(5) Cu(1) C(6) 92.93(9) 1_555 1_555 1_555 yes O(5) Cu(1) C(6) 87.07(9) 1_555 1_555 2_555 yes O(5) Cu(1) H(1) 17.63(5) 1_555 1_555 1_555 no O(5) Cu(1) H(1) 162.37(5) 1_555 1_555 2_555 no O(5) Cu(1) H(2) 15.67(5) 1_555 1_555 1_555 no O(5) Cu(1) H(2) 164.33(5) 1_555 1_555 2_555 no O(5) Cu(1) C(1) 90.33(9) 2_555 1_555 1_555 yes O(5) Cu(1) C(1) 89.67(9) 2_555 1_555 2_555 yes O(5) Cu(1) C(6) 87.07(9) 2_555 1_555 1_555 yes O(5) Cu(1) C(6) 92.93(9) 2_555 1_555 2_555 yes O(5) Cu(1) H(1) 162.37(5) 2_555 1_555 1_555 no O(5) Cu(1) H(1) 17.63(5) 2_555 1_555 2_555 no O(5) Cu(1) H(2) 164.33(5) 2_555 1_555 1_555 no O(5) Cu(1) H(2) 15.67(5) 2_555 1_555 2_555 no C(1) Cu(1) C(1) 180.0 1_555 1_555 2_555 yes C(1) Cu(1) C(6) 32.57(9) 1_555 1_555 1_555 yes C(1) Cu(1) C(6) 147.43(9) 1_555 1_555 2_555 yes C(1) Cu(1) H(1) 72.98(7) 1_555 1_555 1_555 no C(1) Cu(1) H(1) 107.02(7) 1_555 1_555 2_555 no C(1) Cu(1) H(2) 92.39(7) 1_555 1_555 1_555 no C(1) Cu(1) H(2) 87.61(7) 1_555 1_555 2_555 no C(1) Cu(1) C(6) 147.43(9) 2_555 1_555 1_555 yes C(1) Cu(1) C(6) 32.57(9) 2_555 1_555 2_555 yes C(1) Cu(1) H(1) 107.02(7) 2_555 1_555 1_555 no C(1) Cu(1) H(1) 72.98(7) 2_555 1_555 2_555 no C(1) Cu(1) H(2) 87.61(7) 2_555 1_555 1_555 no C(1) Cu(1) H(2) 92.39(7) 2_555 1_555 2_555 no C(6) Cu(1) C(6) 180.0 1_555 1_555 2_555 yes C(6) Cu(1) H(1) 75.82(7) 1_555 1_555 1_555 no C(6) Cu(1) H(1) 104.18(7) 1_555 1_555 2_555 no C(6) Cu(1) H(2) 103.38(7) 1_555 1_555 1_555 no C(6) Cu(1) H(2) 76.62(7) 1_555 1_555 2_555 no C(6) Cu(1) H(1) 104.18(7) 2_555 1_555 1_555 no C(6) Cu(1) H(1) 75.82(7) 2_555 1_555 2_555 no C(6) Cu(1) H(2) 76.62(7) 2_555 1_555 1_555 no C(6) Cu(1) H(2) 103.38(7) 2_555 1_555 2_555 no H(1) Cu(1) H(1) 180.0 1_555 1_555 2_555 no H(1) Cu(1) H(2) 28.537(4) 1_555 1_555 1_555 no H(1) Cu(1) H(2) 151.463(4) 1_555 1_555 2_555 no H(1) Cu(1) H(2) 151.463(4) 2_555 1_555 1_555 no H(1) Cu(1) H(2) 28.537(4) 2_555 1_555 2_555 no H(2) Cu(1) H(2) 180.0 1_555 1_555 2_555 no O(1) Cl(1) O(3) 103.29(7) 1_555 1_555 1_555 yes O(1) Cl(1) C(1) 24.88(7) 1_555 1_555 1_555 yes O(1) Cl(1) C(2) 50.7(1) 1_555 1_555 1_555 yes O(1) Cl(1) C(3) 78.72(8) 1_555 1_555 1_555 yes O(1) Cl(1) H(4) 82.06(5) 1_555 1_555 1_555 no O(1) Cl(1) H(6) 41.93(4) 1_555 1_555 2_565 no O(1) Cl(1) H(7) 94.40(5) 1_555 1_555 2_565 no O(3) Cl(1) C(1) 78.54(8) 1_555 1_555 1_555 yes O(3) Cl(1) C(2) 52.7(1) 1_555 1_555 1_555 yes O(3) Cl(1) C(3) 24.72(8) 1_555 1_555 1_555 yes O(3) Cl(1) H(4) 129.40(6) 1_555 1_555 1_555 no O(3) Cl(1) H(6) 137.68(6) 1_555 1_555 2_565 no O(3) Cl(1) H(7) 144.26(6) 1_555 1_555 2_565 no C(1) Cl(1) C(2) 25.9(1) 1_555 1_555 1_555 yes C(1) Cl(1) C(3) 53.89(9) 1_555 1_555 1_555 yes C(1) Cl(1) H(4) 95.70(7) 1_555 1_555 1_555 no C(1) Cl(1) H(6) 65.42(7) 1_555 1_555 2_565 no C(1) Cl(1) H(7) 116.70(7) 1_555 1_555 2_565 no C(2) Cl(1) C(3) 28.0(1) 1_555 1_555 1_555 yes C(2) Cl(1) H(4) 110.0(1) 1_555 1_555 1_555 no C(2) Cl(1) H(6) 90.0(1) 1_555 1_555 2_565 no C(2) Cl(1) H(7) 137.6(1) 1_555 1_555 2_565 no C(3) Cl(1) H(4) 122.85(8) 1_555 1_555 1_555 no C(3) Cl(1) H(6) 116.25(8) 1_555 1_555 2_565 no C(3) Cl(1) H(7) 151.02(9) 1_555 1_555 2_565 no H(4) Cl(1) H(6) 77.67(2) 1_555 1_555 2_565 no H(4) Cl(1) H(7) 83.26(2) 1_555 1_555 2_565 no H(6) Cl(1) H(7) 52.50(2) 2_565 1_555 2_565 no O(2) Cl(2) O(4) 103.18(7) 1_555 1_555 1_555 yes O(2) Cl(2) C(4) 78.83(8) 1_555 1_555 1_555 yes O(2) Cl(2) C(5) 51.2(1) 1_555 1_555 1_555 yes O(2) Cl(2) C(6) 25.00(7) 1_555 1_555 1_555 yes O(2) Cl(2) H(2) 132.83(6) 1_555 1_555 1_455 no O(2) Cl(2) H(4) 93.44(5) 1_555 1_555 1_545 no O(2) Cl(2) H(5) 43.85(4) 1_555 1_555 1_545 no O(4) Cl(2) C(4) 24.35(8) 1_555 1_555 1_555 yes O(4) Cl(2) C(5) 52.0(1) 1_555 1_555 1_555 yes O(4) Cl(2) C(6) 78.19(8) 1_555 1_555 1_555 yes O(4) Cl(2) H(2) 36.57(5) 1_555 1_555 1_455 no O(4) Cl(2) H(4) 160.73(6) 1_555 1_555 1_545 no O(4) Cl(2) H(5) 142.03(6) 1_555 1_555 1_545 no C(4) Cl(2) C(5) 27.6(1) 1_555 1_555 1_555 yes C(4) Cl(2) C(6) 53.84(9) 1_555 1_555 1_555 yes C(4) Cl(2) H(2) 58.47(7) 1_555 1_555 1_455 no C(4) Cl(2) H(4) 167.34(9) 1_555 1_555 1_545 no C(4) Cl(2) H(5) 119.18(8) 1_555 1_555 1_545 no C(5) Cl(2) C(6) 26.2(1) 1_555 1_555 1_555 yes C(5) Cl(2) H(2) 84.6(1) 1_555 1_555 1_455 no C(5) Cl(2) H(4) 143.4(1) 1_555 1_555 1_545 no C(5) Cl(2) H(5) 92.6(1) 1_555 1_555 1_545 no C(6) Cl(2) H(2) 109.38(8) 1_555 1_555 1_455 no C(6) Cl(2) H(4) 117.92(7) 1_555 1_555 1_545 no C(6) Cl(2) H(5) 67.33(7) 1_555 1_555 1_545 no H(2) Cl(2) H(4) 124.16(3) 1_455 1_555 1_545 no H(2) Cl(2) H(5) 146.69(4) 1_455 1_555 1_545 no H(4) Cl(2) H(5) 50.81(2) 1_545 1_555 1_545 no Cu(1) O(1) Cl(1) 173.7(1) 1_555 1_555 1_555 yes Cu(1) O(1) O(2) 47.70(7) 1_555 1_555 1_555 yes Cu(1) O(1) O(2) 41.57(6) 1_555 1_555 2_555 yes Cu(1) O(1) O(6) 95.82(10) 1_555 1_555 1_555 yes Cu(1) O(1) N(1) 119.4(1) 1_555 1_555 2_565 yes Cu(1) O(1) C(1) 112.5(2) 1_555 1_555 1_555 yes Cu(1) O(1) C(2) 140.5(1) 1_555 1_555 1_555 yes Cu(1) O(1) C(6) 76.9(1) 1_555 1_555 1_555 yes Cu(1) O(1) H(1) 67.55(7) 1_555 1_555 1_555 no Cu(1) O(1) H(3) 76.98(7) 1_555 1_555 1_555 no Cu(1) O(1) H(6) 125.2(1) 1_555 1_555 2_565 no Cl(1) O(1) O(2) 127.66(9) 1_555 1_555 1_555 yes Cl(1) O(1) O(2) 142.71(9) 1_555 1_555 2_555 yes Cl(1) O(1) O(6) 80.50(8) 1_555 1_555 1_555 yes Cl(1) O(1) N(1) 66.36(8) 1_555 1_555 2_565 yes Cl(1) O(1) C(1) 62.8(2) 1_555 1_555 1_555 yes Cl(1) O(1) C(2) 34.77(8) 1_555 1_555 1_555 yes Cl(1) O(1) C(6) 98.5(1) 1_555 1_555 1_555 yes Cl(1) O(1) H(1) 116.17(8) 1_555 1_555 1_555 no Cl(1) O(1) H(3) 98.95(7) 1_555 1_555 1_555 no Cl(1) O(1) H(6) 60.76(6) 1_555 1_555 2_565 no O(2) O(1) O(2) 89.27(9) 1_555 1_555 2_555 yes O(2) O(1) O(6) 100.6(1) 1_555 1_555 1_555 yes O(2) O(1) N(1) 160.2(1) 1_555 1_555 2_565 yes O(2) O(1) C(1) 64.9(2) 1_555 1_555 1_555 yes O(2) O(1) C(2) 92.9(1) 1_555 1_555 1_555 yes O(2) O(1) C(6) 29.21(9) 1_555 1_555 1_555 yes O(2) O(1) H(1) 69.52(8) 1_555 1_555 1_555 no O(2) O(1) H(3) 85.20(8) 1_555 1_555 1_555 no O(2) O(1) H(6) 160.8(1) 1_555 1_555 2_565 no O(2) O(1) O(6) 88.42(9) 2_555 1_555 1_555 yes O(2) O(1) N(1) 79.56(9) 2_555 1_555 2_565 yes O(2) O(1) C(1) 153.9(2) 2_555 1_555 1_555 yes O(2) O(1) C(2) 175.8(1) 2_555 1_555 1_555 yes O(2) O(1) C(6) 118.5(1) 2_555 1_555 1_555 yes O(2) O(1) H(1) 78.33(8) 2_555 1_555 1_555 no O(2) O(1) H(3) 76.73(7) 2_555 1_555 1_555 no O(2) O(1) H(6) 86.06(8) 2_555 1_555 2_565 no O(6) O(1) N(1) 95.4(1) 1_555 1_555 2_565 yes O(6) O(1) C(1) 92.9(2) 1_555 1_555 1_555 yes O(6) O(1) C(2) 87.7(1) 1_555 1_555 1_555 yes O(6) O(1) C(6) 98.8(1) 1_555 1_555 1_555 yes O(6) O(1) H(1) 163.33(9) 1_555 1_555 1_555 no O(6) O(1) H(3) 19.18(5) 1_555 1_555 1_555 no O(6) O(1) H(6) 97.90(10) 1_555 1_555 2_565 no N(1) O(1) C(1) 126.1(2) 2_565 1_555 1_555 yes N(1) O(1) C(2) 99.3(1) 2_565 1_555 1_555 yes N(1) O(1) C(6) 157.1(1) 2_565 1_555 1_555 yes N(1) O(1) H(1) 92.09(10) 2_565 1_555 1_555 no N(1) O(1) H(3) 107.72(10) 2_565 1_555 1_555 no N(1) O(1) H(6) 6.86(7) 2_565 1_555 2_565 no C(1) O(1) C(2) 28.1(2) 1_555 1_555 1_555 yes C(1) O(1) C(6) 35.7(2) 1_555 1_555 1_555 yes C(1) O(1) H(1) 94.6(2) 1_555 1_555 1_555 no C(1) O(1) H(3) 96.8(2) 1_555 1_555 1_555 no C(1) O(1) H(6) 119.4(2) 1_555 1_555 2_565 no C(2) O(1) C(6) 63.7(1) 1_555 1_555 1_555 yes C(2) O(1) H(1) 105.8(1) 1_555 1_555 1_555 no C(2) O(1) H(3) 99.9(1) 1_555 1_555 1_555 no C(2) O(1) H(6) 93.0(1) 1_555 1_555 2_565 no C(6) O(1) H(1) 79.1(1) 1_555 1_555 1_555 no C(6) O(1) H(3) 91.0(1) 1_555 1_555 1_555 no C(6) O(1) H(6) 150.5(1) 1_555 1_555 2_565 no H(1) O(1) H(3) 144.45(8) 1_555 1_555 1_555 no H(1) O(1) H(6) 91.30(8) 1_555 1_555 2_565 no H(3) O(1) H(6) 111.70(9) 1_555 1_555 2_565 no Cu(1) O(2) Cl(2) 175.9(1) 1_555 1_555 1_555 yes Cu(1) O(2) O(1) 48.51(7) 1_555 1_555 1_555 yes Cu(1) O(2) O(1) 42.22(6) 1_555 1_555 2_555 yes Cu(1) O(2) C(1) 77.7(1) 1_555 1_555 1_555 yes Cu(1) O(2) C(5) 142.0(1) 1_555 1_555 1_555 yes Cu(1) O(2) C(6) 113.4(2) 1_555 1_555 1_555 yes Cu(1) O(2) H(2) 71.82(7) 1_555 1_555 2_555 no Cu(1) O(2) H(5) 113.79(10) 1_555 1_555 1_545 no Cl(2) O(2) O(1) 128.67(9) 1_555 1_555 1_555 yes Cl(2) O(2) O(1) 140.44(9) 1_555 1_555 2_555 yes Cl(2) O(2) C(1) 99.4(1) 1_555 1_555 1_555 yes Cl(2) O(2) C(5) 35.13(8) 1_555 1_555 1_555 yes Cl(2) O(2) C(6) 63.8(2) 1_555 1_555 1_555 yes Cl(2) O(2) H(2) 105.67(8) 1_555 1_555 2_555 no Cl(2) O(2) H(5) 67.53(6) 1_555 1_555 1_545 no O(1) O(2) O(1) 90.73(9) 1_555 1_555 2_555 yes O(1) O(2) C(1) 29.27(9) 1_555 1_555 1_555 yes O(1) O(2) C(5) 93.6(1) 1_555 1_555 1_555 yes O(1) O(2) C(6) 64.9(2) 1_555 1_555 1_555 yes O(1) O(2) H(2) 85.90(9) 1_555 1_555 2_555 no O(1) O(2) H(5) 153.2(1) 1_555 1_555 1_545 no O(1) O(2) C(1) 119.9(1) 2_555 1_555 1_555 yes O(1) O(2) C(5) 175.0(1) 2_555 1_555 1_555 yes O(1) O(2) C(6) 155.5(2) 2_555 1_555 1_555 yes O(1) O(2) H(2) 69.37(7) 2_555 1_555 2_555 no O(1) O(2) H(5) 74.80(7) 2_555 1_555 1_545 no C(1) O(2) C(5) 64.3(1) 1_555 1_555 1_555 yes C(1) O(2) C(6) 35.7(2) 1_555 1_555 1_555 yes C(1) O(2) H(2) 94.7(1) 1_555 1_555 2_555 no C(1) O(2) H(5) 152.8(1) 1_555 1_555 1_545 no C(5) O(2) C(6) 28.6(2) 1_555 1_555 1_555 yes C(5) O(2) H(2) 108.3(1) 1_555 1_555 2_555 no C(5) O(2) H(5) 100.2(1) 1_555 1_555 1_545 no C(6) O(2) H(2) 104.6(2) 1_555 1_555 2_555 no C(6) O(2) H(5) 126.2(2) 1_555 1_555 1_545 no H(2) O(2) H(5) 67.99(6) 2_555 1_555 1_545 no Cl(1) O(3) O(4) 128.53(10) 1_555 1_555 1_555 yes Cl(1) O(3) O(5) 154.4(1) 1_555 1_555 2_454 yes Cl(1) O(3) C(2) 36.06(9) 1_555 1_555 1_555 yes Cl(1) O(3) C(3) 66.0(2) 1_555 1_555 1_555 yes Cl(1) O(3) C(4) 101.2(1) 1_555 1_555 1_555 yes Cl(1) O(3) H(1) 159.8(1) 1_555 1_555 2_454 no Cl(1) O(3) H(8) 86.64(8) 1_555 1_555 1_454 no O(4) O(3) O(5) 76.92(10) 1_555 1_555 2_454 yes O(4) O(3) C(2) 92.7(1) 1_555 1_555 1_555 yes O(4) O(3) C(3) 62.8(2) 1_555 1_555 1_555 yes O(4) O(3) C(4) 27.58(9) 1_555 1_555 1_555 yes O(4) O(3) H(1) 71.21(9) 1_555 1_555 2_454 no O(4) O(3) H(8) 143.8(1) 1_555 1_555 1_454 no O(5) O(3) C(2) 167.0(1) 2_454 1_555 1_555 yes O(5) O(3) C(3) 138.7(2) 2_454 1_555 1_555 yes O(5) O(3) C(4) 104.0(1) 2_454 1_555 1_555 yes O(5) O(3) H(1) 5.90(6) 2_454 1_555 2_454 no O(5) O(3) H(8) 68.90(8) 2_454 1_555 1_454 no C(2) O(3) C(3) 30.0(2) 1_555 1_555 1_555 yes C(2) O(3) C(4) 65.2(1) 1_555 1_555 1_555 yes C(2) O(3) H(1) 161.4(2) 1_555 1_555 2_454 no C(2) O(3) H(8) 122.7(1) 1_555 1_555 1_454 no C(3) O(3) C(4) 35.2(2) 1_555 1_555 1_555 yes C(3) O(3) H(1) 132.8(2) 1_555 1_555 2_454 no C(3) O(3) H(8) 152.4(2) 1_555 1_555 1_454 no C(4) O(3) H(1) 98.1(1) 1_555 1_555 2_454 no C(4) O(3) H(8) 170.4(1) 1_555 1_555 1_454 no H(1) O(3) H(8) 74.80(8) 2_454 1_555 1_454 no Cl(2) O(4) O(3) 127.62(10) 1_555 1_555 1_555 yes Cl(2) O(4) O(5) 75.49(8) 1_555 1_555 1_455 yes Cl(2) O(4) C(3) 100.2(1) 1_555 1_555 1_555 yes Cl(2) O(4) C(4) 64.3(2) 1_555 1_555 1_555 yes Cl(2) O(4) C(5) 35.47(9) 1_555 1_555 1_555 yes Cl(2) O(4) H(1) 163.7(1) 1_555 1_555 2_454 no Cl(2) O(4) H(2) 74.40(8) 1_555 1_555 1_455 no Cl(2) O(4) H(6) 97.78(9) 1_555 1_555 1_444 no O(3) O(4) O(5) 148.5(1) 1_555 1_555 1_455 yes O(3) O(4) C(3) 27.52(9) 1_555 1_555 1_555 yes O(3) O(4) C(4) 63.4(2) 1_555 1_555 1_555 yes O(3) O(4) C(5) 92.2(1) 1_555 1_555 1_555 yes O(3) O(4) H(1) 40.06(6) 1_555 1_555 2_454 no O(3) O(4) H(2) 145.5(2) 1_555 1_555 1_455 no O(3) O(4) H(6) 105.9(1) 1_555 1_555 1_444 no O(5) O(4) C(3) 154.1(2) 1_455 1_555 1_555 yes O(5) O(4) C(4) 132.5(2) 1_455 1_555 1_555 yes O(5) O(4) C(5) 107.6(1) 1_455 1_555 1_555 yes O(5) O(4) H(1) 120.40(10) 1_455 1_555 2_454 no O(5) O(4) H(2) 5.76(6) 1_455 1_555 1_455 no O(5) O(4) H(6) 89.29(9) 1_455 1_555 1_444 no C(3) O(4) C(4) 35.9(2) 1_555 1_555 1_555 yes C(3) O(4) C(5) 64.7(1) 1_555 1_555 1_555 yes C(3) O(4) H(1) 67.27(10) 1_555 1_555 2_454 no C(3) O(4) H(2) 148.3(2) 1_555 1_555 1_455 no C(3) O(4) H(6) 116.6(1) 1_555 1_555 1_444 no C(4) O(4) C(5) 28.8(2) 1_555 1_555 1_555 yes C(4) O(4) H(1) 102.5(2) 1_555 1_555 2_454 no C(4) O(4) H(2) 128.4(2) 1_555 1_555 1_455 no C(4) O(4) H(6) 119.2(3) 1_555 1_555 1_444 no C(5) O(4) H(1) 130.8(1) 1_555 1_555 2_454 no C(5) O(4) H(2) 104.9(1) 1_555 1_555 1_455 no C(5) O(4) H(6) 112.6(1) 1_555 1_555 1_444 no H(1) O(4) H(2) 121.8(1) 2_454 1_555 1_455 no H(1) O(4) H(6) 79.98(7) 2_454 1_555 1_444 no H(2) O(4) H(6) 95.04(10) 1_455 1_555 1_444 no Cu(1) O(5) O(3) 97.86(10) 1_555 1_555 2_454 yes Cu(1) O(5) O(4) 123.2(1) 1_555 1_555 1_655 yes Cu(1) O(5) O(6) 93.03(10) 1_555 1_555 2_555 yes Cu(1) O(5) H(1) 97.0(2) 1_555 1_555 1_555 no Cu(1) O(5) H(2) 111.2(2) 1_555 1_555 1_555 no Cu(1) O(5) H(3) 94.8(1) 1_555 1_555 2_555 no Cu(1) O(5) H(8) 95.60(7) 1_555 1_555 2_555 no O(3) O(5) O(4) 115.3(1) 2_454 1_555 1_655 yes O(3) O(5) O(6) 106.6(1) 2_454 1_555 2_555 yes O(3) O(5) H(1) 12.5(1) 2_454 1_555 1_555 no O(3) O(5) H(2) 123.9(2) 2_454 1_555 1_555 no O(3) O(5) H(3) 103.6(1) 2_454 1_555 2_555 no O(3) O(5) H(8) 48.11(6) 2_454 1_555 2_555 no O(4) O(5) O(6) 117.1(1) 1_655 1_555 2_555 yes O(4) O(5) H(1) 106.2(2) 1_655 1_555 1_555 no O(4) O(5) H(2) 12.5(1) 1_655 1_555 1_555 no O(4) O(5) H(3) 118.1(1) 1_655 1_555 2_555 no O(4) O(5) H(8) 141.0(1) 1_655 1_555 2_555 no O(6) O(5) H(1) 119.1(2) 2_555 1_555 1_555 no O(6) O(5) H(2) 118.0(2) 2_555 1_555 1_555 no O(6) O(5) H(3) 3.25(7) 2_555 1_555 2_555 no O(6) O(5) H(8) 58.69(8) 2_555 1_555 2_555 no H(1) O(5) H(2) 113.5(3) 1_555 1_555 1_555 no H(1) O(5) H(3) 116.1(2) 1_555 1_555 2_555 no H(1) O(5) H(8) 60.6(1) 1_555 1_555 2_555 no H(2) O(5) H(3) 119.6(2) 1_555 1_555 2_555 no H(2) O(5) H(8) 153.2(2) 1_555 1_555 2_555 no H(3) O(5) H(8) 55.82(7) 2_555 1_555 2_555 no O(1) O(6) O(5) 73.51(10) 1_555 1_555 2_555 yes O(1) O(6) C(7) 96.4(2) 1_555 1_555 1_555 yes O(1) O(6) C(8) 95.5(1) 1_555 1_555 1_555 yes O(1) O(6) C(11) 96.0(1) 1_555 1_555 1_555 yes O(1) O(6) H(3) 77.1(2) 1_555 1_555 1_555 no O(1) O(6) H(4) 90.95(9) 1_555 1_555 1_555 no O(1) O(6) H(8) 96.39(9) 1_555 1_555 1_555 no O(5) O(6) C(7) 115.4(2) 2_555 1_555 1_555 yes O(5) O(6) C(8) 145.8(2) 2_555 1_555 1_555 yes O(5) O(6) C(11) 87.3(1) 2_555 1_555 1_555 yes O(5) O(6) H(3) 5.2(1) 2_555 1_555 1_555 no O(5) O(6) H(4) 161.7(1) 2_555 1_555 1_555 no O(5) O(6) H(8) 64.76(8) 2_555 1_555 1_555 no C(7) O(6) C(8) 32.2(2) 1_555 1_555 1_555 yes C(7) O(6) C(11) 29.1(2) 1_555 1_555 1_555 yes C(7) O(6) H(3) 111.6(3) 1_555 1_555 1_555 no C(7) O(6) H(4) 55.7(2) 1_555 1_555 1_555 no C(7) O(6) H(8) 53.0(2) 1_555 1_555 1_555 no C(8) O(6) C(11) 61.2(1) 1_555 1_555 1_555 yes C(8) O(6) H(3) 142.9(2) 1_555 1_555 1_555 no C(8) O(6) H(4) 23.63(10) 1_555 1_555 1_555 no C(8) O(6) H(8) 85.1(1) 1_555 1_555 1_555 no C(11) O(6) H(3) 83.2(2) 1_555 1_555 1_555 no C(11) O(6) H(4) 84.7(1) 1_555 1_555 1_555 no C(11) O(6) H(8) 24.01(9) 1_555 1_555 1_555 no H(3) O(6) H(4) 161.9(2) 1_555 1_555 1_555 no H(3) O(6) H(8) 60.2(1) 1_555 1_555 1_555 no H(4) O(6) H(8) 108.71(9) 1_555 1_555 1_555 no O(1) N(1) C(7) 158.2(2) 2_565 1_555 1_555 yes O(1) N(1) C(8) 130.2(2) 2_565 1_555 1_555 yes O(1) N(1) C(9) 101.3(2) 2_565 1_555 1_555 yes O(1) N(1) C(10) 135.8(3) 2_565 1_555 1_555 yes O(1) N(1) C(11) 161.3(2) 2_565 1_555 1_555 yes O(1) N(1) H(5) 74.9(1) 2_565 1_555 1_555 no O(1) N(1) H(6) 14.1(1) 2_565 1_555 1_555 no O(1) N(1) H(7) 112.4(1) 2_565 1_555 1_555 no C(7) N(1) C(8) 30.8(1) 1_555 1_555 1_555 yes C(7) N(1) C(9) 60.6(2) 1_555 1_555 1_555 yes C(7) N(1) C(10) 60.3(2) 1_555 1_555 1_555 yes C(7) N(1) C(11) 30.8(1) 1_555 1_555 1_555 yes C(7) N(1) H(5) 89.0(1) 1_555 1_555 1_555 no C(7) N(1) H(6) 170.8(3) 1_555 1_555 1_555 no C(7) N(1) H(7) 84.4(1) 1_555 1_555 1_555 no C(8) N(1) C(9) 29.8(2) 1_555 1_555 1_555 yes C(8) N(1) C(10) 91.2(3) 1_555 1_555 1_555 yes C(8) N(1) C(11) 61.6(1) 1_555 1_555 1_555 yes C(8) N(1) H(5) 58.2(1) 1_555 1_555 1_555 no C(8) N(1) H(6) 144.2(3) 1_555 1_555 1_555 no C(8) N(1) H(7) 115.2(2) 1_555 1_555 1_555 no C(9) N(1) C(10) 120.9(3) 1_555 1_555 1_555 yes C(9) N(1) C(11) 91.4(2) 1_555 1_555 1_555 yes C(9) N(1) H(5) 28.8(2) 1_555 1_555 1_555 no C(9) N(1) H(6) 114.9(3) 1_555 1_555 1_555 no C(9) N(1) H(7) 144.9(3) 1_555 1_555 1_555 no C(10) N(1) C(11) 29.6(2) 1_555 1_555 1_555 yes C(10) N(1) H(5) 149.0(3) 1_555 1_555 1_555 no C(10) N(1) H(6) 123.4(3) 1_555 1_555 1_555 no C(10) N(1) H(7) 24.1(2) 1_555 1_555 1_555 no C(11) N(1) H(5) 119.7(2) 1_555 1_555 1_555 no C(11) N(1) H(6) 152.0(3) 1_555 1_555 1_555 no C(11) N(1) H(7) 53.6(1) 1_555 1_555 1_555 no H(5) N(1) H(6) 87.6(2) 1_555 1_555 1_555 no H(5) N(1) H(7) 172.6(2) 1_555 1_555 1_555 no H(6) N(1) H(7) 99.5(2) 1_555 1_555 1_555 no Cu(1) C(1) Cl(1) 133.9(1) 1_555 1_555 1_555 yes Cu(1) C(1) O(1) 41.8(1) 1_555 1_555 1_555 yes Cu(1) C(1) O(2) 44.12(7) 1_555 1_555 1_555 yes Cu(1) C(1) C(2) 167.5(2) 1_555 1_555 1_555 yes Cu(1) C(1) C(3) 163.2(2) 1_555 1_555 1_555 yes Cu(1) C(1) C(4) 130.9(1) 1_555 1_555 1_555 yes Cu(1) C(1) C(5) 101.8(1) 1_555 1_555 1_555 yes Cu(1) C(1) C(6) 73.3(2) 1_555 1_555 1_555 yes Cu(1) C(1) H(6) 78.80(8) 1_555 1_555 2_565 no Cl(1) C(1) O(1) 92.3(2) 1_555 1_555 1_555 yes Cl(1) C(1) O(2) 177.3(2) 1_555 1_555 1_555 yes Cl(1) C(1) C(2) 33.6(2) 1_555 1_555 1_555 yes Cl(1) C(1) C(3) 62.9(1) 1_555 1_555 1_555 yes Cl(1) C(1) C(4) 95.1(1) 1_555 1_555 1_555 yes Cl(1) C(1) C(5) 124.2(1) 1_555 1_555 1_555 yes Cl(1) C(1) C(6) 152.6(2) 1_555 1_555 1_555 yes Cl(1) C(1) H(6) 57.50(7) 1_555 1_555 2_565 no O(1) C(1) O(2) 85.9(2) 1_555 1_555 1_555 yes O(1) C(1) C(2) 125.9(3) 1_555 1_555 1_555 yes O(1) C(1) C(3) 154.9(3) 1_555 1_555 1_555 yes O(1) C(1) C(4) 172.5(2) 1_555 1_555 1_555 yes O(1) C(1) C(5) 143.5(2) 1_555 1_555 1_555 yes O(1) C(1) C(6) 115.1(3) 1_555 1_555 1_555 yes O(1) C(1) H(6) 38.2(1) 1_555 1_555 2_565 no O(2) C(1) C(2) 148.3(2) 1_555 1_555 1_555 yes O(2) C(1) C(3) 119.1(2) 1_555 1_555 1_555 yes O(2) C(1) C(4) 86.8(1) 1_555 1_555 1_555 yes O(2) C(1) C(5) 57.7(1) 1_555 1_555 1_555 yes O(2) C(1) C(6) 29.2(1) 1_555 1_555 1_555 yes O(2) C(1) H(6) 121.3(1) 1_555 1_555 2_565 no C(2) C(1) C(3) 29.3(2) 1_555 1_555 1_555 yes C(2) C(1) C(4) 61.5(2) 1_555 1_555 1_555 yes C(2) C(1) C(5) 90.6(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 119.1(3) 1_555 1_555 1_555 yes C(2) C(1) H(6) 89.6(2) 1_555 1_555 2_565 no C(3) C(1) C(4) 32.3(1) 1_555 1_555 1_555 yes C(3) C(1) C(5) 61.4(1) 1_555 1_555 1_555 yes C(3) C(1) C(6) 89.9(2) 1_555 1_555 1_555 yes C(3) C(1) H(6) 117.2(1) 1_555 1_555 2_565 no C(4) C(1) C(5) 29.13(10) 1_555 1_555 1_555 yes C(4) C(1) C(6) 57.6(2) 1_555 1_555 1_555 yes C(4) C(1) H(6) 147.8(1) 1_555 1_555 2_565 no C(5) C(1) C(6) 28.5(2) 1_555 1_555 1_555 yes C(5) C(1) H(6) 166.4(2) 1_555 1_555 2_565 no C(6) C(1) H(6) 148.5(2) 1_555 1_555 2_565 no Cl(1) C(2) O(1) 94.5(1) 1_555 1_555 1_555 yes Cl(1) C(2) O(3) 91.2(1) 1_555 1_555 1_555 yes Cl(1) C(2) C(1) 120.5(3) 1_555 1_555 1_555 yes Cl(1) C(2) C(3) 116.9(2) 1_555 1_555 1_555 yes Cl(1) C(2) C(4) 149.1(2) 1_555 1_555 1_555 yes Cl(1) C(2) C(5) 177.4(2) 1_555 1_555 1_555 yes Cl(1) C(2) C(6) 152.8(2) 1_555 1_555 1_555 yes O(1) C(2) O(3) 172.0(2) 1_555 1_555 1_555 yes O(1) C(2) C(1) 26.1(2) 1_555 1_555 1_555 yes O(1) C(2) C(3) 148.4(2) 1_555 1_555 1_555 yes O(1) C(2) C(4) 116.4(2) 1_555 1_555 1_555 yes O(1) C(2) C(5) 87.0(1) 1_555 1_555 1_555 yes O(1) C(2) C(6) 58.3(1) 1_555 1_555 1_555 yes O(3) C(2) C(1) 148.0(3) 1_555 1_555 1_555 yes O(3) C(2) C(3) 25.7(2) 1_555 1_555 1_555 yes O(3) C(2) C(4) 58.1(1) 1_555 1_555 1_555 yes O(3) C(2) C(5) 87.5(1) 1_555 1_555 1_555 yes O(3) C(2) C(6) 116.0(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 122.6(3) 1_555 1_555 1_555 yes C(1) C(2) C(4) 90.3(2) 1_555 1_555 1_555 yes C(1) C(2) C(5) 61.0(2) 1_555 1_555 1_555 yes C(1) C(2) C(6) 32.3(2) 1_555 1_555 1_555 yes C(3) C(2) C(4) 32.4(2) 1_555 1_555 1_555 yes C(3) C(2) C(5) 61.8(2) 1_555 1_555 1_555 yes C(3) C(2) C(6) 90.4(2) 1_555 1_555 1_555 yes C(4) C(2) C(5) 29.40(10) 1_555 1_555 1_555 yes C(4) C(2) C(6) 58.1(1) 1_555 1_555 1_555 yes C(5) C(2) C(6) 28.68(10) 1_555 1_555 1_555 yes Cl(1) C(3) O(3) 89.3(2) 1_555 1_555 1_555 yes Cl(1) C(3) O(4) 175.0(2) 1_555 1_555 1_555 yes Cl(1) C(3) C(1) 63.2(1) 1_555 1_555 1_555 yes Cl(1) C(3) C(2) 35.1(2) 1_555 1_555 1_555 yes Cl(1) C(3) C(4) 153.1(2) 1_555 1_555 1_555 yes Cl(1) C(3) C(5) 123.7(1) 1_555 1_555 1_555 yes Cl(1) C(3) C(6) 95.2(1) 1_555 1_555 1_555 yes Cl(1) C(3) H(1) 117.4(1) 1_555 1_555 2_454 no O(3) C(3) O(4) 89.7(2) 1_555 1_555 1_555 yes O(3) C(3) C(1) 152.1(3) 1_555 1_555 1_555 yes O(3) C(3) C(2) 124.3(3) 1_555 1_555 1_555 yes O(3) C(3) C(4) 117.5(3) 1_555 1_555 1_555 yes O(3) C(3) C(5) 147.0(3) 1_555 1_555 1_555 yes O(3) C(3) C(6) 174.4(3) 1_555 1_555 1_555 yes O(3) C(3) H(1) 28.5(2) 1_555 1_555 2_454 no O(4) C(3) C(1) 118.1(2) 1_555 1_555 1_555 yes O(4) C(3) C(2) 145.9(2) 1_555 1_555 1_555 yes O(4) C(3) C(4) 27.8(1) 1_555 1_555 1_555 yes O(4) C(3) C(5) 57.5(1) 1_555 1_555 1_555 yes O(4) C(3) C(6) 86.1(1) 1_555 1_555 1_555 yes O(4) C(3) H(1) 62.09(9) 1_555 1_555 2_454 no C(1) C(3) C(2) 28.1(2) 1_555 1_555 1_555 yes C(1) C(3) C(4) 90.2(2) 1_555 1_555 1_555 yes C(1) C(3) C(5) 60.6(1) 1_555 1_555 1_555 yes C(1) C(3) C(6) 32.0(1) 1_555 1_555 1_555 yes C(1) C(3) H(1) 171.4(2) 1_555 1_555 2_454 no C(2) C(3) C(4) 118.2(3) 1_555 1_555 1_555 yes C(2) C(3) C(5) 88.6(2) 1_555 1_555 1_555 yes C(2) C(3) C(6) 60.1(2) 1_555 1_555 1_555 yes C(2) C(3) H(1) 151.9(2) 1_555 1_555 2_454 no C(4) C(3) C(5) 29.6(2) 1_555 1_555 1_555 yes C(4) C(3) C(6) 58.3(2) 1_555 1_555 1_555 yes C(4) C(3) H(1) 89.5(2) 1_555 1_555 2_454 no C(5) C(3) C(6) 28.65(10) 1_555 1_555 1_555 yes C(5) C(3) H(1) 118.7(1) 1_555 1_555 2_454 no C(6) C(3) H(1) 146.5(1) 1_555 1_555 2_454 no Cl(2) C(4) O(3) 178.4(2) 1_555 1_555 1_555 yes Cl(2) C(4) O(4) 91.4(2) 1_555 1_555 1_555 yes Cl(2) C(4) C(1) 94.9(1) 1_555 1_555 1_555 yes Cl(2) C(4) C(2) 123.0(1) 1_555 1_555 1_555 yes Cl(2) C(4) C(3) 152.4(2) 1_555 1_555 1_555 yes Cl(2) C(4) C(5) 34.9(2) 1_555 1_555 1_555 yes Cl(2) C(4) C(6) 63.2(1) 1_555 1_555 1_555 yes Cl(2) C(4) H(2) 67.64(8) 1_555 1_555 1_455 no O(3) C(4) O(4) 89.1(2) 1_555 1_555 1_555 yes O(3) C(4) C(1) 84.7(1) 1_555 1_555 1_555 yes O(3) C(4) C(2) 56.7(1) 1_555 1_555 1_555 yes O(3) C(4) C(3) 27.3(1) 1_555 1_555 1_555 yes O(3) C(4) C(5) 144.7(2) 1_555 1_555 1_555 yes O(3) C(4) C(6) 116.3(2) 1_555 1_555 1_555 yes O(3) C(4) H(2) 113.3(1) 1_555 1_555 1_455 no O(4) C(4) C(1) 173.6(3) 1_555 1_555 1_555 yes O(4) C(4) C(2) 145.5(3) 1_555 1_555 1_555 yes O(4) C(4) C(3) 116.3(3) 1_555 1_555 1_555 yes O(4) C(4) C(5) 126.2(3) 1_555 1_555 1_555 yes O(4) C(4) C(6) 154.6(3) 1_555 1_555 1_555 yes O(4) C(4) H(2) 31.7(2) 1_555 1_555 1_455 no C(1) C(4) C(2) 28.15(9) 1_555 1_555 1_555 yes C(1) C(4) C(3) 57.4(2) 1_555 1_555 1_555 yes C(1) C(4) C(5) 60.0(2) 1_555 1_555 1_555 yes C(1) C(4) C(6) 31.7(1) 1_555 1_555 1_555 yes C(1) C(4) H(2) 152.0(1) 1_555 1_555 1_455 no C(2) C(4) C(3) 29.4(1) 1_555 1_555 1_555 yes C(2) C(4) C(5) 88.2(2) 1_555 1_555 1_555 yes C(2) C(4) C(6) 59.8(1) 1_555 1_555 1_555 yes C(2) C(4) H(2) 155.9(2) 1_555 1_555 1_455 no C(3) C(4) C(5) 117.5(3) 1_555 1_555 1_555 yes C(3) C(4) C(6) 89.1(2) 1_555 1_555 1_555 yes C(3) C(4) H(2) 137.2(2) 1_555 1_555 1_455 no C(5) C(4) C(6) 28.4(2) 1_555 1_555 1_555 yes C(5) C(4) H(2) 100.4(2) 1_555 1_555 1_455 no C(6) C(4) H(2) 126.7(2) 1_555 1_555 1_455 no Cl(2) C(5) O(2) 93.7(2) 1_555 1_555 1_555 yes Cl(2) C(5) O(4) 92.5(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(1) 151.6(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(2) 177.5(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(3) 150.4(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(4) 117.5(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(6) 120.0(3) 1_555 1_555 1_555 yes O(2) C(5) O(4) 173.8(2) 1_555 1_555 1_555 yes O(2) C(5) C(1) 58.0(1) 1_555 1_555 1_555 yes O(2) C(5) C(2) 86.5(1) 1_555 1_555 1_555 yes O(2) C(5) C(3) 116.0(2) 1_555 1_555 1_555 yes O(2) C(5) C(4) 148.8(2) 1_555 1_555 1_555 yes O(2) C(5) C(6) 26.3(2) 1_555 1_555 1_555 yes O(4) C(5) C(1) 115.8(2) 1_555 1_555 1_555 yes O(4) C(5) C(2) 87.4(1) 1_555 1_555 1_555 yes O(4) C(5) C(3) 57.8(1) 1_555 1_555 1_555 yes O(4) C(5) C(4) 24.9(2) 1_555 1_555 1_555 yes O(4) C(5) C(6) 147.5(3) 1_555 1_555 1_555 yes C(1) C(5) C(2) 28.42(10) 1_555 1_555 1_555 yes C(1) C(5) C(3) 57.9(1) 1_555 1_555 1_555 yes C(1) C(5) C(4) 90.8(2) 1_555 1_555 1_555 yes C(1) C(5) C(6) 31.7(2) 1_555 1_555 1_555 yes C(2) C(5) C(3) 29.58(10) 1_555 1_555 1_555 yes C(2) C(5) C(4) 62.4(2) 1_555 1_555 1_555 yes C(2) C(5) C(6) 60.2(2) 1_555 1_555 1_555 yes C(3) C(5) C(4) 32.9(2) 1_555 1_555 1_555 yes C(3) C(5) C(6) 89.7(2) 1_555 1_555 1_555 yes C(4) C(5) C(6) 122.6(3) 1_555 1_555 1_555 yes Cu(1) C(6) Cl(2) 132.2(1) 1_555 1_555 1_555 yes Cu(1) C(6) O(1) 44.87(8) 1_555 1_555 1_555 yes Cu(1) C(6) O(2) 41.0(1) 1_555 1_555 1_555 yes Cu(1) C(6) C(1) 74.1(2) 1_555 1_555 1_555 yes Cu(1) C(6) C(2) 102.7(1) 1_555 1_555 1_555 yes Cu(1) C(6) C(3) 132.3(1) 1_555 1_555 1_555 yes Cu(1) C(6) C(4) 164.8(2) 1_555 1_555 1_555 yes Cu(1) C(6) C(5) 166.0(2) 1_555 1_555 1_555 yes Cl(2) C(6) O(1) 176.9(1) 1_555 1_555 1_555 yes Cl(2) C(6) O(2) 91.2(2) 1_555 1_555 1_555 yes Cl(2) C(6) C(1) 153.6(2) 1_555 1_555 1_555 yes Cl(2) C(6) C(2) 124.9(1) 1_555 1_555 1_555 yes Cl(2) C(6) C(3) 95.5(1) 1_555 1_555 1_555 yes Cl(2) C(6) C(4) 62.9(1) 1_555 1_555 1_555 yes Cl(2) C(6) C(5) 33.8(2) 1_555 1_555 1_555 yes O(1) C(6) O(2) 85.9(2) 1_555 1_555 1_555 yes O(1) C(6) C(1) 29.3(1) 1_555 1_555 1_555 yes O(1) C(6) C(2) 57.9(1) 1_555 1_555 1_555 yes O(1) C(6) C(3) 87.4(1) 1_555 1_555 1_555 yes O(1) C(6) C(4) 120.0(2) 1_555 1_555 1_555 yes O(1) C(6) C(5) 149.1(2) 1_555 1_555 1_555 yes O(2) C(6) C(1) 115.1(3) 1_555 1_555 1_555 yes O(2) C(6) C(2) 143.8(2) 1_555 1_555 1_555 yes O(2) C(6) C(3) 173.2(2) 1_555 1_555 1_555 yes O(2) C(6) C(4) 154.1(3) 1_555 1_555 1_555 yes O(2) C(6) C(5) 125.1(3) 1_555 1_555 1_555 yes C(1) C(6) C(2) 28.7(1) 1_555 1_555 1_555 yes C(1) C(6) C(3) 58.2(2) 1_555 1_555 1_555 yes C(1) C(6) C(4) 90.7(2) 1_555 1_555 1_555 yes C(1) C(6) C(5) 119.8(3) 1_555 1_555 1_555 yes C(2) C(6) C(3) 29.55(10) 1_555 1_555 1_555 yes C(2) C(6) C(4) 62.1(1) 1_555 1_555 1_555 yes C(2) C(6) C(5) 91.1(2) 1_555 1_555 1_555 yes C(3) C(6) C(4) 32.6(1) 1_555 1_555 1_555 yes C(3) C(6) C(5) 61.7(2) 1_555 1_555 1_555 yes C(4) C(6) C(5) 29.1(2) 1_555 1_555 1_555 yes O(6) C(7) N(1) 176.3(3) 1_555 1_555 1_555 yes O(6) C(7) C(8) 117.8(3) 1_555 1_555 1_555 yes O(6) C(7) C(9) 147.3(3) 1_555 1_555 1_555 yes O(6) C(7) C(10) 153.8(3) 1_555 1_555 1_555 yes O(6) C(7) C(11) 123.7(3) 1_555 1_555 1_555 yes O(6) C(7) H(3) 29.0(1) 1_555 1_555 1_555 no O(6) C(7) H(4) 92.0(2) 1_555 1_555 1_555 no O(6) C(7) H(8) 97.5(2) 1_555 1_555 1_555 no O(6) C(7) H(8) 87.0(2) 1_555 1_555 2_566 no N(1) C(7) C(8) 59.0(2) 1_555 1_555 1_555 yes N(1) C(7) C(9) 29.5(1) 1_555 1_555 1_555 yes N(1) C(7) C(10) 29.4(1) 1_555 1_555 1_555 yes N(1) C(7) C(11) 59.5(2) 1_555 1_555 1_555 yes N(1) C(7) H(3) 154.5(2) 1_555 1_555 1_555 no N(1) C(7) H(4) 84.9(1) 1_555 1_555 1_555 no N(1) C(7) H(8) 85.6(1) 1_555 1_555 1_555 no N(1) C(7) H(8) 92.5(1) 1_555 1_555 2_566 no C(8) C(7) C(9) 29.5(2) 1_555 1_555 1_555 yes C(8) C(7) C(10) 88.4(3) 1_555 1_555 1_555 yes C(8) C(7) C(11) 118.5(3) 1_555 1_555 1_555 yes C(8) C(7) H(3) 145.9(3) 1_555 1_555 1_555 no C(8) C(7) H(4) 26.1(2) 1_555 1_555 1_555 no C(8) C(7) H(8) 144.6(3) 1_555 1_555 1_555 no C(8) C(7) H(8) 110.5(2) 1_555 1_555 2_566 no C(9) C(7) C(10) 58.8(2) 1_555 1_555 1_555 yes C(9) C(7) C(11) 89.0(2) 1_555 1_555 1_555 yes C(9) C(7) H(3) 173.7(2) 1_555 1_555 1_555 no C(9) C(7) H(4) 55.5(1) 1_555 1_555 1_555 no C(9) C(7) H(8) 115.1(2) 1_555 1_555 1_555 no C(9) C(7) H(8) 103.4(2) 1_555 1_555 2_566 no C(10) C(7) C(11) 30.1(2) 1_555 1_555 1_555 yes C(10) C(7) H(3) 125.4(2) 1_555 1_555 1_555 no C(10) C(7) H(4) 114.3(2) 1_555 1_555 1_555 no C(10) C(7) H(8) 56.3(1) 1_555 1_555 1_555 no C(10) C(7) H(8) 81.4(2) 1_555 1_555 2_566 no C(11) C(7) H(3) 95.3(2) 1_555 1_555 1_555 no C(11) C(7) H(4) 144.3(3) 1_555 1_555 1_555 no C(11) C(7) H(8) 26.3(2) 1_555 1_555 1_555 no C(11) C(7) H(8) 73.1(2) 1_555 1_555 2_566 no H(3) C(7) H(4) 119.9(2) 1_555 1_555 1_555 no H(3) C(7) H(8) 69.5(1) 1_555 1_555 1_555 no H(3) C(7) H(8) 82.4(1) 1_555 1_555 2_566 no H(4) C(7) H(8) 170.6(2) 1_555 1_555 1_555 no H(4) C(7) H(8) 115.1(1) 1_555 1_555 2_566 no H(8) C(7) H(8) 65.69(9) 1_555 1_555 2_566 no O(6) C(8) N(1) 120.2(2) 1_555 1_555 1_555 yes O(6) C(8) C(7) 30.0(2) 1_555 1_555 1_555 yes O(6) C(8) C(9) 149.8(3) 1_555 1_555 1_555 yes O(6) C(8) C(10) 90.7(2) 1_555 1_555 1_555 yes O(6) C(8) C(11) 60.8(1) 1_555 1_555 1_555 yes O(6) C(8) H(4) 85.6(2) 1_555 1_555 1_555 no O(6) C(8) H(5) 170.5(2) 1_555 1_555 1_555 no N(1) C(8) C(7) 90.2(2) 1_555 1_555 1_555 yes N(1) C(8) C(9) 29.6(2) 1_555 1_555 1_555 yes N(1) C(8) C(10) 29.5(1) 1_555 1_555 1_555 yes N(1) C(8) C(11) 59.4(1) 1_555 1_555 1_555 yes N(1) C(8) H(4) 153.8(3) 1_555 1_555 1_555 no N(1) C(8) H(5) 52.0(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 119.8(4) 1_555 1_555 1_555 yes C(7) C(8) C(10) 60.7(2) 1_555 1_555 1_555 yes C(7) C(8) C(11) 30.7(2) 1_555 1_555 1_555 yes C(7) C(8) H(4) 115.4(4) 1_555 1_555 1_555 no C(7) C(8) H(5) 141.9(3) 1_555 1_555 1_555 no C(9) C(8) C(10) 59.1(2) 1_555 1_555 1_555 yes C(9) C(8) C(11) 89.1(3) 1_555 1_555 1_555 yes C(9) C(8) H(4) 124.5(4) 1_555 1_555 1_555 no C(9) C(8) H(5) 22.8(2) 1_555 1_555 1_555 no C(10) C(8) C(11) 30.0(1) 1_555 1_555 1_555 yes C(10) C(8) H(4) 173.6(3) 1_555 1_555 1_555 no C(10) C(8) H(5) 81.4(1) 1_555 1_555 1_555 no C(11) C(8) H(4) 145.8(3) 1_555 1_555 1_555 no C(11) C(8) H(5) 111.3(2) 1_555 1_555 1_555 no H(4) C(8) H(5) 102.7(3) 1_555 1_555 1_555 no N(1) C(9) C(7) 89.9(2) 1_555 1_555 1_555 yes N(1) C(9) C(8) 120.6(3) 1_555 1_555 1_555 yes N(1) C(9) C(10) 29.5(2) 1_555 1_555 1_555 yes N(1) C(9) C(11) 59.2(2) 1_555 1_555 1_555 yes N(1) C(9) H(4) 143.6(3) 1_555 1_555 1_555 no N(1) C(9) H(5) 111.9(4) 1_555 1_555 1_555 no N(1) C(9) H(6) 27.5(2) 1_555 1_555 1_555 no C(7) C(9) C(8) 30.7(2) 1_555 1_555 1_555 yes C(7) C(9) C(10) 60.4(2) 1_555 1_555 1_555 yes C(7) C(9) C(11) 30.7(1) 1_555 1_555 1_555 yes C(7) C(9) H(4) 53.7(1) 1_555 1_555 1_555 no C(7) C(9) H(5) 155.8(3) 1_555 1_555 1_555 no C(7) C(9) H(6) 117.0(2) 1_555 1_555 1_555 no C(8) C(9) C(10) 91.1(3) 1_555 1_555 1_555 yes C(8) C(9) C(11) 61.4(2) 1_555 1_555 1_555 yes C(8) C(9) H(4) 23.1(2) 1_555 1_555 1_555 no C(8) C(9) H(5) 126.4(4) 1_555 1_555 1_555 no C(8) C(9) H(6) 147.7(3) 1_555 1_555 1_555 no C(10) C(9) C(11) 29.8(1) 1_555 1_555 1_555 yes C(10) C(9) H(4) 114.1(2) 1_555 1_555 1_555 no C(10) C(9) H(5) 140.7(3) 1_555 1_555 1_555 no C(10) C(9) H(6) 56.8(1) 1_555 1_555 1_555 no C(11) C(9) H(4) 84.3(1) 1_555 1_555 1_555 no C(11) C(9) H(5) 167.4(3) 1_555 1_555 1_555 no C(11) C(9) H(6) 86.4(2) 1_555 1_555 1_555 no H(4) C(9) H(5) 104.3(3) 1_555 1_555 1_555 no H(4) C(9) H(6) 169.0(2) 1_555 1_555 1_555 no H(5) C(9) H(6) 85.8(2) 1_555 1_555 1_555 no N(1) C(10) C(7) 90.3(3) 1_555 1_555 1_555 yes N(1) C(10) C(8) 59.3(2) 1_555 1_555 1_555 yes N(1) C(10) C(9) 29.6(2) 1_555 1_555 1_555 yes N(1) C(10) C(11) 121.3(4) 1_555 1_555 1_555 yes N(1) C(10) H(6) 24.1(2) 1_555 1_555 1_555 no N(1) C(10) H(7) 122.3(4) 1_555 1_555 1_555 no N(1) C(10) H(8) 146.4(3) 1_555 1_555 1_555 no C(7) C(10) C(8) 31.0(1) 1_555 1_555 1_555 yes C(7) C(10) C(9) 60.7(2) 1_555 1_555 1_555 yes C(7) C(10) C(11) 31.0(2) 1_555 1_555 1_555 yes C(7) C(10) H(6) 114.0(2) 1_555 1_555 1_555 no C(7) C(10) H(7) 147.3(3) 1_555 1_555 1_555 no C(7) C(10) H(8) 56.2(1) 1_555 1_555 1_555 no C(8) C(10) C(9) 29.8(1) 1_555 1_555 1_555 yes C(8) C(10) C(11) 62.0(2) 1_555 1_555 1_555 yes C(8) C(10) H(6) 83.1(1) 1_555 1_555 1_555 no C(8) C(10) H(7) 176.9(4) 1_555 1_555 1_555 no C(8) C(10) H(8) 87.2(2) 1_555 1_555 1_555 no C(9) C(10) C(11) 91.7(3) 1_555 1_555 1_555 yes C(9) C(10) H(6) 53.4(1) 1_555 1_555 1_555 no C(9) C(10) H(7) 151.8(3) 1_555 1_555 1_555 no C(9) C(10) H(8) 116.9(2) 1_555 1_555 1_555 no C(11) C(10) H(6) 144.8(3) 1_555 1_555 1_555 no C(11) C(10) H(7) 116.2(4) 1_555 1_555 1_555 no C(11) C(10) H(8) 25.4(2) 1_555 1_555 1_555 no H(6) C(10) H(7) 98.4(3) 1_555 1_555 1_555 no H(6) C(10) H(8) 170.1(2) 1_555 1_555 1_555 no H(7) C(10) H(8) 91.2(3) 1_555 1_555 1_555 no O(6) C(11) N(1) 117.0(2) 1_555 1_555 1_555 yes O(6) C(11) C(7) 27.2(2) 1_555 1_555 1_555 yes O(6) C(11) C(8) 58.0(1) 1_555 1_555 1_555 yes O(6) C(11) C(9) 87.6(2) 1_555 1_555 1_555 yes O(6) C(11) C(10) 146.0(3) 1_555 1_555 1_555 yes O(6) C(11) H(3) 23.68(7) 1_555 1_555 1_555 no O(6) C(11) H(7) 172.2(2) 1_555 1_555 1_555 no O(6) C(11) H(8) 91.5(2) 1_555 1_555 1_555 no O(6) C(11) H(8) 74.5(1) 1_555 1_555 2_566 no N(1) C(11) C(7) 89.7(2) 1_555 1_555 1_555 yes N(1) C(11) C(8) 58.9(1) 1_555 1_555 1_555 yes N(1) C(11) C(9) 29.4(1) 1_555 1_555 1_555 yes N(1) C(11) C(10) 29.1(2) 1_555 1_555 1_555 yes N(1) C(11) H(3) 140.2(2) 1_555 1_555 1_555 no N(1) C(11) H(7) 55.3(1) 1_555 1_555 1_555 no N(1) C(11) H(8) 150.8(3) 1_555 1_555 1_555 no N(1) C(11) H(8) 103.2(2) 1_555 1_555 2_566 no C(7) C(11) C(8) 30.8(2) 1_555 1_555 1_555 yes C(7) C(11) C(9) 60.4(2) 1_555 1_555 1_555 yes C(7) C(11) C(10) 118.8(3) 1_555 1_555 1_555 yes C(7) C(11) H(3) 50.6(2) 1_555 1_555 1_555 no C(7) C(11) H(7) 145.0(3) 1_555 1_555 1_555 no C(7) C(11) H(8) 118.7(3) 1_555 1_555 1_555 no C(7) C(11) H(8) 80.5(2) 1_555 1_555 2_566 no C(8) C(11) C(9) 29.6(1) 1_555 1_555 1_555 yes C(8) C(11) C(10) 88.0(3) 1_555 1_555 1_555 yes C(8) C(11) H(3) 81.4(1) 1_555 1_555 1_555 no C(8) C(11) H(7) 114.2(2) 1_555 1_555 1_555 no C(8) C(11) H(8) 149.2(3) 1_555 1_555 1_555 no C(8) C(11) H(8) 89.2(1) 1_555 1_555 2_566 no C(9) C(11) C(10) 58.5(2) 1_555 1_555 1_555 yes C(9) C(11) H(3) 110.9(2) 1_555 1_555 1_555 no C(9) C(11) H(7) 84.7(1) 1_555 1_555 1_555 no C(9) C(11) H(8) 174.3(3) 1_555 1_555 1_555 no C(9) C(11) H(8) 97.5(1) 1_555 1_555 2_566 no C(10) C(11) H(3) 169.2(3) 1_555 1_555 1_555 no C(10) C(11) H(7) 26.2(2) 1_555 1_555 1_555 no C(10) C(11) H(8) 122.0(4) 1_555 1_555 1_555 no C(10) C(11) H(8) 105.4(3) 1_555 1_555 2_566 no H(3) C(11) H(7) 164.1(2) 1_555 1_555 1_555 no H(3) C(11) H(8) 68.8(2) 1_555 1_555 1_555 no H(3) C(11) H(8) 76.57(10) 1_555 1_555 2_566 no H(7) C(11) H(8) 96.1(2) 1_555 1_555 1_555 no H(7) C(11) H(8) 105.6(2) 1_555 1_555 2_566 no H(8) C(11) H(8) 76.8(2) 1_555 1_555 2_566 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 Cu(1) O(5) 2.623(3) 1_555 1_555 ? Cu(1) O(5) 2.623(3) 1_555 2_555 ? Cu(1) C(1) 2.719(3) 1_555 1_555 ? Cu(1) C(1) 2.719(3) 1_555 2_555 ? Cu(1) C(6) 2.709(3) 1_555 1_555 ? Cu(1) C(6) 2.709(3) 1_555 2_555 ? Cl(1) O(1) 3.031(2) 1_555 1_555 ? Cl(1) O(3) 2.945(3) 1_555 1_555 ? Cl(1) C(1) 2.698(3) 1_555 1_555 ? Cl(1) C(3) 2.690(4) 1_555 1_555 ? Cl(2) O(2) 3.014(2) 1_555 1_555 ? Cl(2) O(4) 2.993(3) 1_555 1_555 ? Cl(2) C(4) 2.697(3) 1_555 1_555 ? Cl(2) C(6) 2.704(3) 1_555 1_555 ? O(1) O(2) 2.604(3) 1_555 1_555 ? O(1) O(2) 2.902(3) 1_555 2_555 ? O(1) O(6) 3.044(4) 1_555 1_555 ? O(1) N(1) 3.049(4) 1_555 2_565 ? O(3) O(4) 2.665(3) 1_555 1_555 ? O(3) O(5) 2.684(3) 1_555 2_454 ? O(4) O(5) 2.765(3) 1_555 1_455 ? O(5) O(6) 2.593(3) 1_555 2_555 ? N(1) C(7) 2.735(5) 1_555 1_555 ? C(1) C(4) 2.897(4) 1_555 1_555 ? C(1) C(5) 2.510(4) 1_555 1_555 ? C(2) C(4) 2.546(4) 1_555 1_555 ? C(2) C(5) 2.871(4) 1_555 1_555 ? C(3) C(5) 2.530(4) 1_555 1_555 ? C(3) C(6) 2.874(4) 1_555 1_555 ? C(8) C(10) 2.725(5) 1_555 1_555 ? C(9) C(11) 2.742(5) 1_555 1_555 ? Cl(1) N(1) 3.328(4) 1_555 2_565 ? Cl(1) C(10) 3.349(4) 1_555 2_565 ? Cl(2) O(6) 3.358(3) 1_555 2_455 ? O(1) O(6) 3.044(4) 1_555 1_555 ? O(1) N(1) 3.049(4) 1_555 2_565 ? O(2) C(9) 3.184(4) 1_555 1_545 ? O(2) O(3) 3.389(4) 1_555 2_454 ? O(3) O(5) 2.684(3) 1_555 2_454 ? O(3) C(6) 3.130(4) 1_555 2_454 ? O(3) C(8) 3.202(5) 1_555 2_465 ? O(3) C(11) 3.302(4) 1_555 1_454 ? O(3) C(1) 3.306(4) 1_555 2_454 ? O(3) C(7) 3.384(4) 1_555 2_465 ? O(4) O(5) 2.765(3) 1_555 1_455 ? O(4) O(5) 3.327(3) 1_555 2_454 ? O(5) O(6) 2.593(3) 1_555 2_555 ? O(5) C(7) 3.376(4) 1_555 2_555 ? O(6) C(1) 3.360(4) 1_555 1_555 ? C(1) C(3) 3.387(5) 1_555 2_454 ? C(2) C(4) 3.305(5) 1_555 2_454 ? C(3) C(8) 3.330(5) 1_555 2_465 ? #------------------------------------------------------------------------------ _publ_requested_journal ' J. Chem. Soc., Dalton Transactions ' _publ_contact_author ; Satoshi Kawata Department of Chemistry Shizuoka University 836 Oya, Shizuoka 422-8529, Japan ; _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 ; Novel Inclusion Structures Constructed from Metal(II)-Chloranilate Monomer Compounds ; _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 ; #===END data_{(3pyOH2)2[Cu(CA)2(H2O)2]}n #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 29 13:17:41 2000' _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 SIR88 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 705.73 _chemical_formula_analytical ? _chemical_formula_sum 'C22 H16 Cl4 Cu N2 O12 ' _chemical_formula_moiety 'C22 H16 Cl4 Cu N2 O12 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.720(4) _cell_length_b 9.562(5) _cell_length_c 9.656(2) _cell_angle_alpha 90 _cell_angle_beta 90.53(2) _cell_angle_gamma 90 _cell_volume 1266.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 17.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description 'plate' _exptl_crystal_colour 'broun' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.850 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 710.00 _exptl_absorpt_coefficient_mu 1.354 _exptl_absorpt_correction_type 'psi scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.969 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'MXC3 sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Mac science/MAX3X _diffrn_measurement_method theta/2theta _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l _diffrn_reflns_number 3366 _reflns_number_total 3087 _reflns_number_observed 1912 _reflns_observed_criterion >1.8sigma(I) _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_av_sigmaI/netI 0.071 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.5 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.068433 _diffrn_orient_matrix_UB_12 0.024389 _diffrn_orient_matrix_UB_13 -0.025213 _diffrn_orient_matrix_UB_21 -0.022296 _diffrn_orient_matrix_UB_22 0.024245 _diffrn_orient_matrix_UB_23 -0.095920 _diffrn_orient_matrix_UB_31 -0.011506 _diffrn_orient_matrix_UB_32 0.098759 _diffrn_orient_matrix_UB_33 0.029816 #------------------------------------------------------------------------------ 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 Cu 0 2 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 44 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 4 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 24 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 32 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 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_solution_primary direct methods _atom_site_solution_secondry Fourier difference _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 Cu -0.5000 -0.5000 -0.5000 0.0277(2) Uani d . 0.50 S Cl(1) -0.4067(1) -0.8981(1) -0.2018(1) 0.0392(4) Uani d . 1.00 . Cl(2) -0.3976(1) -0.8358(1) -0.8557(1) 0.0432(4) Uani d . 1.00 . O(1) -0.4586(3) -0.6275(3) -0.6451(3) 0.0310(9) Uani d . 1.00 . O(2) -0.4603(3) -0.6501(3) -0.3759(3) 0.0330(10) Uani d . 1.00 . O(3) -0.3345(3) -0.3955(4) -0.4666(4) 0.044(1) Uani d . 1.00 . O(4) -0.3482(3) -1.1122(3) -0.4099(4) 0.041(1) Uani d . 1.00 . O(5) -0.3388(3) -1.0863(3) -0.6831(3) 0.036(1) Uani d . 1.00 . O(6) -0.2973(3) -0.1159(4) 0.0563(4) 0.050(1) Uani d . 1.00 . N -0.3511(4) -0.3953(6) -0.1714(5) 0.047(2) Uani d . 1.00 . C(1) -0.4311(4) -0.7451(5) -0.5974(4) 0.024(1) Uani d . 1.00 . C(2) -0.4328(3) -0.7590(5) -0.4409(4) 0.023(1) Uani d . 1.00 . C(3) -0.4059(4) -0.8837(5) -0.3804(4) 0.025(1) Uani d . 1.00 . C(4) -0.3742(3) -0.9994(5) -0.4586(5) 0.026(1) Uani d . 1.00 . C(5) -0.3710(3) -0.9839(5) -0.6184(5) 0.026(1) Uani d . 1.00 . C(6) -0.4001(4) -0.8560(5) -0.6768(5) 0.026(1) Uani d . 1.00 . C(7) -0.3262(4) -0.2697(6) -0.1253(5) 0.041(2) Uani d . 1.00 . C(8) -0.3266(4) -0.2436(5) 0.0154(5) 0.032(1) Uani d . 1.00 . C(9) -0.3558(4) -0.3466(5) 0.1051(5) 0.033(1) Uani d . 1.00 . C(10) -0.3809(4) -0.4763(6) 0.0535(6) 0.047(2) Uani d . 1.00 . C(11) -0.3772(4) -0.4988(7) -0.0879(7) 0.056(2) Uani d . 1.00 . H(1) -0.2768 -0.4542 -0.5020 0.0576 Uiso calc . 1.00 . H(2) -0.3422 -0.3277 -0.4906 0.0576 Uiso calc . 1.00 . H(3) -0.3646 -0.4315 -0.2656 0.0576 Uiso calc . 1.00 . H(4) -0.3055 -0.1952 -0.1917 0.0497 Uiso calc . 1.00 . H(5) -0.2953 -0.0948 0.1553 0.0555 Uiso calc . 1.00 . H(6) -0.3578 -0.3380 0.2083 0.0576 Uiso calc . 1.00 . H(7) -0.4001 -0.5325 0.1258 0.0576 Uiso calc . 1.00 . H(8) -0.3998 -0.5834 -0.1097 0.0576 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 Cu 0.0470(6) 0.0171(4) 0.0191(4) 0.0099(4) -0.0013(4) -0.0020(4) Cl(1) 0.067(1) 0.0327(7) 0.0180(6) 0.0071(7) -0.0034(6) 0.0024(5) Cl(2) 0.083(1) 0.0279(6) 0.0193(6) 0.0124(7) 0.0073(6) 0.0012(5) O(1) 0.050(2) 0.020(2) 0.022(2) 0.009(2) 0.001(2) 0.000(1) O(2) 0.056(3) 0.022(2) 0.021(2) 0.009(2) -0.001(2) -0.004(1) O(3) 0.050(3) 0.034(2) 0.047(2) 0.005(2) 0.008(2) -0.005(2) O(4) 0.066(3) 0.024(2) 0.032(2) 0.013(2) 0.001(2) 0.006(2) O(5) 0.055(3) 0.021(2) 0.030(2) 0.011(2) 0.004(2) -0.005(1) O(6) 0.086(3) 0.026(2) 0.037(2) -0.007(2) 0.017(2) -0.004(2) N 0.049(3) 0.059(3) 0.032(3) 0.013(3) -0.005(2) -0.015(2) C(1) 0.030(3) 0.022(2) 0.021(2) 0.001(2) -0.002(2) 0.002(2) C(2) 0.028(3) 0.021(2) 0.021(2) 0.002(2) -0.001(2) -0.003(2) C(3) 0.036(3) 0.022(2) 0.016(2) 0.001(2) -0.002(2) 0.002(2) C(4) 0.032(3) 0.021(2) 0.026(2) -0.001(2) -0.002(2) 0.003(2) C(5) 0.030(3) 0.017(2) 0.029(2) -0.001(2) 0.000(2) -0.003(2) C(6) 0.040(3) 0.019(2) 0.018(2) 0.001(2) 0.001(2) 0.000(2) C(7) 0.049(4) 0.043(3) 0.030(3) 0.011(3) 0.001(2) 0.000(3) C(8) 0.039(3) 0.028(3) 0.027(3) 0.005(2) 0.002(2) 0.001(2) C(9) 0.041(3) 0.029(3) 0.029(3) 0.001(2) 0.000(2) -0.001(2) C(10) 0.053(4) 0.028(3) 0.059(4) -0.003(3) 0.002(3) -0.003(3) C(11) 0.050(4) 0.050(4) 0.067(4) 0.000(4) -0.004(3) -0.028(4) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1912 _refine_ls_number_parameters 187 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0520 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0529 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.664 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.81 _refine_diff_density_max 0.76 #------------------------------------------------------------------------------ _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 Cu O(1) 1.946(3) 1_555 1_555 yes Cu O(1) 1.946(3) 1_555 3_444 yes Cu O(2) 1.944(3) 1_555 1_555 yes Cu O(2) 1.944(3) 1_555 3_444 yes Cu O(3) 2.499(4) 1_555 1_555 yes Cu O(3) 2.499(4) 1_555 3_444 yes Cu C(1) 2.700(4) 1_555 1_555 yes Cu C(1) 2.700(4) 1_555 3_444 yes Cu C(2) 2.702(4) 1_555 1_555 yes Cu C(2) 2.702(4) 1_555 3_444 yes Cl(1) O(2) 2.995(3) 1_555 1_555 yes Cl(1) O(4) 2.983(4) 1_555 1_555 yes Cl(1) C(2) 2.685(4) 1_555 1_555 yes Cl(1) C(3) 1.729(4) 1_555 1_555 yes Cl(1) C(4) 2.703(5) 1_555 1_555 yes Cl(2) O(1) 2.972(3) 1_555 1_555 yes Cl(2) C(1) 2.684(5) 1_555 1_555 yes Cl(2) C(5) 2.716(5) 1_555 1_555 yes Cl(2) C(6) 1.739(4) 1_555 1_555 yes O(1) O(2) 2.609(4) 1_555 1_555 yes O(1) O(2) 2.886(4) 1_555 3_444 yes O(1) C(1) 1.271(5) 1_555 1_555 yes O(1) C(2) 2.363(5) 1_555 1_555 yes O(1) C(6) 2.349(5) 1_555 1_555 yes O(2) C(1) 2.362(5) 1_555 1_555 yes O(2) C(2) 1.275(5) 1_555 1_555 yes O(2) C(3) 2.356(5) 1_555 1_555 yes O(3) O(4) 2.771(5) 1_555 1_565 yes O(3) O(6) 2.914(5) 1_555 2_444 yes O(3) N 2.861(6) 1_555 1_555 yes O(4) O(5) 2.654(5) 1_555 1_555 yes O(4) C(3) 2.342(6) 1_555 1_555 yes O(4) C(4) 1.229(5) 1_555 1_555 yes O(4) C(5) 2.376(6) 1_555 1_555 yes O(5) O(6) 2.601(5) 1_555 1_544 yes O(5) C(4) 2.376(5) 1_555 1_555 yes O(5) C(5) 1.244(5) 1_555 1_555 yes O(5) C(6) 2.358(5) 1_555 1_555 yes O(6) C(7) 2.320(7) 1_555 1_555 yes O(6) C(8) 1.344(6) 1_555 1_555 yes O(6) C(9) 2.396(6) 1_555 1_555 yes N C(7) 1.324(7) 1_555 1_555 yes N C(8) 2.337(7) 1_555 1_555 yes N C(9) 2.711(7) 1_555 1_555 yes N C(10) 2.345(8) 1_555 1_555 yes N C(11) 1.329(8) 1_555 1_555 yes C(1) C(2) 1.518(6) 1_555 1_555 yes C(1) C(3) 2.501(6) 1_555 1_555 yes C(1) C(4) 2.880(6) 1_555 1_555 yes C(1) C(5) 2.437(6) 1_555 1_555 yes C(1) C(6) 1.378(6) 1_555 1_555 yes C(2) C(3) 1.376(6) 1_555 1_555 yes C(2) C(4) 2.441(7) 1_555 1_555 yes C(2) C(5) 2.882(6) 1_555 1_555 yes C(2) C(6) 2.504(6) 1_555 1_555 yes C(3) C(4) 1.411(6) 1_555 1_555 yes C(3) C(5) 2.540(6) 1_555 1_555 yes C(3) C(6) 2.877(6) 1_555 1_555 yes C(4) C(5) 1.551(6) 1_555 1_555 yes C(4) C(6) 2.536(6) 1_555 1_555 yes C(5) C(6) 1.403(6) 1_555 1_555 yes C(7) C(8) 1.381(7) 1_555 1_555 yes C(7) C(9) 2.381(7) 1_555 1_555 yes C(7) C(10) 2.733(8) 1_555 1_555 yes C(7) C(11) 2.329(9) 1_555 1_555 yes C(8) C(9) 1.374(7) 1_555 1_555 yes C(8) C(10) 2.376(7) 1_555 1_555 yes C(8) C(11) 2.724(8) 1_555 1_555 yes C(9) C(10) 1.378(7) 1_555 1_555 yes C(9) C(11) 2.380(8) 1_555 1_555 yes C(10) C(11) 1.383(8) 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) Cu O(1) 180.0 1_555 1_555 3_444 yes O(1) Cu O(2) 84.2(1) 1_555 1_555 1_555 yes O(1) Cu O(2) 95.8(1) 1_555 1_555 3_444 yes O(1) Cu O(3) 94.2(1) 1_555 1_555 1_555 yes O(1) Cu O(3) 85.8(1) 1_555 1_555 3_444 yes O(1) Cu C(1) 25.8(1) 1_555 1_555 1_555 yes O(1) Cu C(1) 154.2(1) 1_555 1_555 3_444 yes O(1) Cu C(2) 58.4(1) 1_555 1_555 1_555 yes O(1) Cu C(2) 121.6(1) 1_555 1_555 3_444 yes O(1) Cu H(2) 99.6(1) 1_555 1_555 1_555 no O(1) Cu H(2) 80.4(1) 1_555 1_555 3_444 no O(1) Cu H(3) 120.0(1) 1_555 1_555 1_555 no O(1) Cu H(3) 60.0(1) 1_555 1_555 3_444 no O(1) Cu O(2) 95.8(1) 3_444 1_555 1_555 yes O(1) Cu O(2) 84.2(1) 3_444 1_555 3_444 yes O(1) Cu O(3) 85.8(1) 3_444 1_555 1_555 yes O(1) Cu O(3) 94.2(1) 3_444 1_555 3_444 yes O(1) Cu C(1) 154.2(1) 3_444 1_555 1_555 yes O(1) Cu C(1) 25.8(1) 3_444 1_555 3_444 yes O(1) Cu C(2) 121.6(1) 3_444 1_555 1_555 yes O(1) Cu C(2) 58.4(1) 3_444 1_555 3_444 yes O(1) Cu H(2) 80.4(1) 3_444 1_555 1_555 no O(1) Cu H(2) 99.6(1) 3_444 1_555 3_444 no O(1) Cu H(3) 60.0(1) 3_444 1_555 1_555 no O(1) Cu H(3) 120.0(1) 3_444 1_555 3_444 no O(2) Cu O(2) 180.0000(1) 1_555 1_555 3_444 yes O(2) Cu O(3) 88.1(1) 1_555 1_555 1_555 yes O(2) Cu O(3) 91.9(1) 1_555 1_555 3_444 yes O(2) Cu C(1) 58.5(1) 1_555 1_555 1_555 yes O(2) Cu C(1) 121.5(1) 1_555 1_555 3_444 yes O(2) Cu C(2) 25.8(1) 1_555 1_555 1_555 yes O(2) Cu C(2) 154.2(1) 1_555 1_555 3_444 yes O(2) Cu H(2) 102.0(1) 1_555 1_555 1_555 no O(2) Cu H(2) 78.0(1) 1_555 1_555 3_444 no O(2) Cu H(3) 61.72(10) 1_555 1_555 1_555 no O(2) Cu H(3) 118.28(10) 1_555 1_555 3_444 no O(2) Cu O(3) 91.9(1) 3_444 1_555 1_555 yes O(2) Cu O(3) 88.1(1) 3_444 1_555 3_444 yes O(2) Cu C(1) 121.5(1) 3_444 1_555 1_555 yes O(2) Cu C(1) 58.5(1) 3_444 1_555 3_444 yes O(2) Cu C(2) 154.2(1) 3_444 1_555 1_555 yes O(2) Cu C(2) 25.8(1) 3_444 1_555 3_444 yes O(2) Cu H(2) 78.0(1) 3_444 1_555 1_555 no O(2) Cu H(2) 102.0(1) 3_444 1_555 3_444 no O(2) Cu H(3) 118.28(10) 3_444 1_555 1_555 no O(2) Cu H(3) 61.72(10) 3_444 1_555 3_444 no O(3) Cu O(3) 180.0 1_555 1_555 3_444 yes O(3) Cu C(1) 94.1(1) 1_555 1_555 1_555 yes O(3) Cu C(1) 85.9(1) 1_555 1_555 3_444 yes O(3) Cu C(2) 91.8(1) 1_555 1_555 1_555 yes O(3) Cu C(2) 88.2(1) 1_555 1_555 3_444 yes O(3) Cu H(2) 14.54(9) 1_555 1_555 1_555 no O(3) Cu H(2) 165.46(9) 1_555 1_555 3_444 no O(3) Cu H(3) 41.96(9) 1_555 1_555 1_555 no O(3) Cu H(3) 138.04(9) 1_555 1_555 3_444 no O(3) Cu C(1) 85.9(1) 3_444 1_555 1_555 yes O(3) Cu C(1) 94.1(1) 3_444 1_555 3_444 yes O(3) Cu C(2) 88.2(1) 3_444 1_555 1_555 yes O(3) Cu C(2) 91.8(1) 3_444 1_555 3_444 yes O(3) Cu H(2) 165.46(9) 3_444 1_555 1_555 no O(3) Cu H(2) 14.54(9) 3_444 1_555 3_444 no O(3) Cu H(3) 138.04(9) 3_444 1_555 1_555 no O(3) Cu H(3) 41.96(9) 3_444 1_555 3_444 no C(1) Cu C(1) 180.0000(1) 1_555 1_555 3_444 yes C(1) Cu C(2) 32.6(1) 1_555 1_555 1_555 yes C(1) Cu C(2) 147.4(1) 1_555 1_555 3_444 yes C(1) Cu H(2) 104.9(1) 1_555 1_555 1_555 no C(1) Cu H(2) 75.1(1) 1_555 1_555 3_444 no C(1) Cu H(3) 103.71(10) 1_555 1_555 1_555 no C(1) Cu H(3) 76.29(10) 1_555 1_555 3_444 no C(1) Cu C(2) 147.4(1) 3_444 1_555 1_555 yes C(1) Cu C(2) 32.6(1) 3_444 1_555 3_444 yes C(1) Cu H(2) 75.1(1) 3_444 1_555 1_555 no C(1) Cu H(2) 104.9(1) 3_444 1_555 3_444 no C(1) Cu H(3) 76.29(10) 3_444 1_555 1_555 no C(1) Cu H(3) 103.71(10) 3_444 1_555 3_444 no C(2) Cu C(2) 180.0 1_555 1_555 3_444 yes C(2) Cu H(2) 106.1(1) 1_555 1_555 1_555 no C(2) Cu H(2) 73.9(1) 1_555 1_555 3_444 no C(2) Cu H(3) 80.35(9) 1_555 1_555 1_555 no C(2) Cu H(3) 99.65(9) 1_555 1_555 3_444 no C(2) Cu H(2) 73.9(1) 3_444 1_555 1_555 no C(2) Cu H(2) 106.1(1) 3_444 1_555 3_444 no C(2) Cu H(3) 99.65(9) 3_444 1_555 1_555 no C(2) Cu H(3) 80.35(9) 3_444 1_555 3_444 no H(2) Cu H(2) 180.0 1_555 1_555 3_444 no H(2) Cu H(3) 49.672(8) 1_555 1_555 1_555 no H(2) Cu H(3) 130.328(8) 1_555 1_555 3_444 no H(2) Cu H(3) 130.328(8) 3_444 1_555 1_555 no H(2) Cu H(3) 49.672(8) 3_444 1_555 3_444 no H(3) Cu H(3) 180.0 1_555 1_555 3_444 no O(2) Cl(1) O(4) 103.39(9) 1_555 1_555 1_555 yes O(2) Cl(1) C(2) 25.2(1) 1_555 1_555 1_555 yes O(2) Cl(1) C(3) 51.8(2) 1_555 1_555 1_555 yes O(2) Cl(1) C(4) 79.1(1) 1_555 1_555 1_555 yes O(4) Cl(1) C(2) 78.2(1) 1_555 1_555 1_555 yes O(4) Cl(1) C(3) 51.6(2) 1_555 1_555 1_555 yes O(4) Cl(1) C(4) 24.3(1) 1_555 1_555 1_555 yes C(2) Cl(1) C(3) 26.6(2) 1_555 1_555 1_555 yes C(2) Cl(1) C(4) 53.9(1) 1_555 1_555 1_555 yes C(3) Cl(1) C(4) 27.3(2) 1_555 1_555 1_555 yes O(1) Cl(2) C(1) 25.3(1) 1_555 1_555 1_555 yes O(1) Cl(2) C(5) 79.0(1) 1_555 1_555 1_555 yes O(1) Cl(2) C(6) 52.2(2) 1_555 1_555 1_555 yes O(1) Cl(2) H(1) 143.07(9) 1_555 1_555 2_443 no O(1) Cl(2) H(5) 134.34(8) 1_555 1_555 1_544 no O(1) Cl(2) H(7) 50.95(6) 1_555 1_555 1_554 no C(1) Cl(2) C(5) 53.6(1) 1_555 1_555 1_555 yes C(1) Cl(2) C(6) 26.8(2) 1_555 1_555 1_555 yes C(1) Cl(2) H(1) 133.9(1) 1_555 1_555 2_443 no C(1) Cl(2) H(5) 109.5(1) 1_555 1_555 1_544 no C(1) Cl(2) H(7) 74.49(10) 1_555 1_555 1_554 no C(5) Cl(2) C(6) 26.8(2) 1_555 1_555 1_555 yes C(5) Cl(2) H(1) 95.1(1) 1_555 1_555 2_443 no C(5) Cl(2) H(5) 56.81(10) 1_555 1_555 1_544 no C(5) Cl(2) H(7) 125.0(1) 1_555 1_555 1_554 no C(6) Cl(2) H(1) 115.9(2) 1_555 1_555 2_443 no C(6) Cl(2) H(5) 83.1(2) 1_555 1_555 1_544 no C(6) Cl(2) H(7) 99.9(2) 1_555 1_555 1_554 no H(1) Cl(2) H(5) 44.96(2) 2_443 1_555 1_544 no H(1) Cl(2) H(7) 111.03(5) 2_443 1_555 1_554 no H(5) Cl(2) H(7) 151.16(7) 1_544 1_555 1_554 no Cu O(1) Cl(2) 176.7(2) 1_555 1_555 1_555 yes Cu O(1) O(2) 47.85(10) 1_555 1_555 1_555 yes Cu O(1) O(2) 42.08(9) 1_555 1_555 3_444 yes Cu O(1) C(1) 112.4(3) 1_555 1_555 1_555 yes Cu O(1) C(2) 77.0(1) 1_555 1_555 1_555 yes Cu O(1) C(6) 141.2(2) 1_555 1_555 1_555 yes Cu O(1) H(3) 80.1(1) 1_555 1_555 3_444 no Cu O(1) H(7) 120.1(1) 1_555 1_555 1_554 no Cl(2) O(1) O(2) 129.2(1) 1_555 1_555 1_555 yes Cl(2) O(1) O(2) 140.9(1) 1_555 1_555 3_444 yes Cl(2) O(1) C(1) 64.6(2) 1_555 1_555 1_555 yes Cl(2) O(1) C(2) 100.0(1) 1_555 1_555 1_555 yes Cl(2) O(1) C(6) 35.8(1) 1_555 1_555 1_555 yes Cl(2) O(1) H(3) 100.6(1) 1_555 1_555 3_444 no Cl(2) O(1) H(7) 63.17(7) 1_555 1_555 1_554 no O(2) O(1) O(2) 89.9(1) 1_555 1_555 3_444 yes O(2) O(1) C(1) 64.6(2) 1_555 1_555 1_555 yes O(2) O(1) C(2) 29.2(1) 1_555 1_555 1_555 yes O(2) O(1) C(6) 93.4(2) 1_555 1_555 1_555 yes O(2) O(1) H(3) 109.2(1) 1_555 1_555 3_444 no O(2) O(1) H(7) 155.1(2) 1_555 1_555 1_554 no O(2) O(1) C(1) 154.3(3) 3_444 1_555 1_555 yes O(2) O(1) C(2) 119.0(2) 3_444 1_555 1_555 yes O(2) O(1) C(6) 175.7(2) 3_444 1_555 1_555 yes O(2) O(1) H(3) 58.02(10) 3_444 1_555 3_444 no O(2) O(1) H(7) 81.8(1) 3_444 1_555 1_554 no C(1) O(1) C(2) 35.4(2) 1_555 1_555 1_555 yes C(1) O(1) C(6) 28.8(2) 1_555 1_555 1_555 yes C(1) O(1) H(3) 125.4(3) 1_555 1_555 3_444 no C(1) O(1) H(7) 122.6(3) 1_555 1_555 1_554 no C(2) O(1) C(6) 64.2(2) 1_555 1_555 1_555 yes C(2) O(1) H(3) 121.3(2) 1_555 1_555 3_444 no C(2) O(1) H(7) 151.0(2) 1_555 1_555 1_554 no C(6) O(1) H(3) 118.2(2) 1_555 1_555 3_444 no C(6) O(1) H(7) 96.2(2) 1_555 1_555 1_554 no H(3) O(1) H(7) 86.31(10) 3_444 1_555 1_554 no Cu O(2) Cl(1) 175.2(2) 1_555 1_555 1_555 yes Cu O(2) O(1) 47.93(9) 1_555 1_555 1_555 yes Cu O(2) O(1) 42.14(9) 1_555 1_555 3_444 yes Cu O(2) C(1) 77.0(1) 1_555 1_555 1_555 yes Cu O(2) C(2) 112.5(3) 1_555 1_555 1_555 yes Cu O(2) C(3) 140.9(2) 1_555 1_555 1_555 yes Cu O(2) H(2) 62.62(9) 1_555 1_555 3_444 no Cu O(2) H(3) 78.6(1) 1_555 1_555 1_555 no Cu O(2) H(6) 97.5(1) 1_555 1_555 3_445 no Cu O(2) H(8) 118.8(1) 1_555 1_555 1_555 no Cl(1) O(2) O(1) 128.3(1) 1_555 1_555 1_555 yes Cl(1) O(2) O(1) 141.4(1) 1_555 1_555 3_444 yes Cl(1) O(2) C(1) 99.2(2) 1_555 1_555 1_555 yes Cl(1) O(2) C(2) 63.7(2) 1_555 1_555 1_555 yes Cl(1) O(2) C(3) 35.2(1) 1_555 1_555 1_555 yes Cl(1) O(2) H(2) 113.7(1) 1_555 1_555 3_444 no Cl(1) O(2) H(3) 106.1(1) 1_555 1_555 1_555 no Cl(1) O(2) H(6) 82.40(9) 1_555 1_555 3_445 no Cl(1) O(2) H(8) 65.88(7) 1_555 1_555 1_555 no O(1) O(2) O(1) 90.1(1) 1_555 1_555 3_444 yes O(1) O(2) C(1) 29.1(1) 1_555 1_555 1_555 yes O(1) O(2) C(2) 64.7(2) 1_555 1_555 1_555 yes O(1) O(2) C(3) 93.1(2) 1_555 1_555 1_555 yes O(1) O(2) H(2) 66.0(1) 1_555 1_555 3_444 no O(1) O(2) H(3) 108.8(1) 1_555 1_555 1_555 no O(1) O(2) H(6) 123.9(1) 1_555 1_555 3_445 no O(1) O(2) H(8) 154.3(2) 1_555 1_555 1_555 no O(1) O(2) C(1) 119.1(2) 3_444 1_555 1_555 yes O(1) O(2) C(2) 154.5(3) 3_444 1_555 1_555 yes O(1) O(2) C(3) 174.8(2) 3_444 1_555 1_555 yes O(1) O(2) H(2) 75.4(1) 3_444 1_555 3_444 no O(1) O(2) H(3) 56.16(9) 3_444 1_555 1_555 no O(1) O(2) H(6) 70.9(1) 3_444 1_555 3_445 no O(1) O(2) H(8) 80.5(1) 3_444 1_555 1_555 no C(1) O(2) C(2) 35.6(2) 1_555 1_555 1_555 yes C(1) O(2) C(3) 64.0(2) 1_555 1_555 1_555 yes C(1) O(2) H(2) 75.1(1) 1_555 1_555 3_444 no C(1) O(2) H(3) 125.0(2) 1_555 1_555 1_555 no C(1) O(2) H(6) 128.7(2) 1_555 1_555 3_445 no C(1) O(2) H(8) 151.4(2) 1_555 1_555 1_555 no C(2) O(2) C(3) 28.5(2) 1_555 1_555 1_555 yes C(2) O(2) H(2) 90.1(3) 1_555 1_555 3_444 no C(2) O(2) H(3) 133.3(3) 1_555 1_555 1_555 no C(2) O(2) H(6) 119.2(3) 1_555 1_555 3_445 no C(2) O(2) H(8) 123.9(3) 1_555 1_555 1_555 no C(3) O(2) H(2) 102.1(2) 1_555 1_555 3_444 no C(3) O(2) H(3) 126.3(2) 1_555 1_555 1_555 no C(3) O(2) H(6) 103.9(2) 1_555 1_555 3_445 no C(3) O(2) H(8) 98.2(2) 1_555 1_555 1_555 no H(2) O(2) H(3) 131.5(1) 3_444 1_555 1_555 no H(2) O(2) H(6) 58.27(7) 3_444 1_555 3_445 no H(2) O(2) H(8) 132.6(1) 3_444 1_555 1_555 no H(3) O(2) H(6) 102.87(10) 1_555 1_555 3_445 no H(3) O(2) H(8) 46.44(5) 1_555 1_555 1_555 no H(6) O(2) H(8) 75.54(8) 3_445 1_555 1_555 no Cu O(3) O(4) 110.7(2) 1_555 1_555 1_565 yes Cu O(3) O(6) 103.7(1) 1_555 1_555 2_444 yes Cu O(3) N 92.8(2) 1_555 1_555 1_555 yes Cu O(3) H(1) 116.0(3) 1_555 1_555 1_555 no Cu O(3) H(2) 101.2(4) 1_555 1_555 1_555 no Cu O(3) H(3) 82.1(1) 1_555 1_555 1_555 no O(4) O(3) O(6) 144.1(2) 1_565 1_555 2_444 yes O(4) O(3) N 78.2(2) 1_565 1_555 1_555 yes O(4) O(3) H(1) 130.7(3) 1_565 1_555 1_555 no O(4) O(3) H(2) 31.2(3) 1_565 1_555 1_555 no O(4) O(3) H(3) 87.8(1) 1_565 1_555 1_555 no O(6) O(3) N 110.6(2) 2_444 1_555 1_555 yes O(6) O(3) H(1) 13.4(2) 2_444 1_555 1_555 no O(6) O(3) H(2) 131.9(4) 2_444 1_555 1_555 no O(6) O(3) H(3) 107.2(2) 2_444 1_555 1_555 no N O(3) H(1) 113.5(3) 1_555 1_555 1_555 no N O(3) H(2) 108.5(3) 1_555 1_555 1_555 no N O(3) H(3) 12.3(1) 1_555 1_555 1_555 no H(1) O(3) H(2) 120.8(5) 1_555 1_555 1_555 no H(1) O(3) H(3) 113.0(3) 1_555 1_555 1_555 no H(2) O(3) H(3) 116.5(4) 1_555 1_555 1_555 no Cl(1) O(4) O(3) 145.4(2) 1_555 1_555 1_545 yes Cl(1) O(4) O(5) 128.4(1) 1_555 1_555 1_555 yes Cl(1) O(4) C(3) 35.4(1) 1_555 1_555 1_555 yes Cl(1) O(4) C(4) 65.0(3) 1_555 1_555 1_555 yes Cl(1) O(4) C(5) 100.5(2) 1_555 1_555 1_555 yes Cl(1) O(4) H(2) 152.9(2) 1_555 1_555 1_545 no Cl(1) O(4) H(4) 71.99(9) 1_555 1_555 1_545 no O(3) O(4) O(5) 83.7(1) 1_545 1_555 1_555 yes O(3) O(4) C(3) 163.7(2) 1_545 1_555 1_555 yes O(3) O(4) C(4) 143.4(3) 1_545 1_555 1_555 yes O(3) O(4) C(5) 110.2(2) 1_545 1_555 1_555 yes O(3) O(4) H(2) 9.42(8) 1_545 1_555 1_545 no O(3) O(4) H(4) 80.1(1) 1_545 1_555 1_545 no O(5) O(4) C(3) 93.1(2) 1_555 1_555 1_555 yes O(5) O(4) C(4) 63.5(3) 1_555 1_555 1_555 yes O(5) O(4) C(5) 27.9(1) 1_555 1_555 1_555 yes O(5) O(4) H(2) 74.6(1) 1_555 1_555 1_545 no O(5) O(4) H(4) 156.9(2) 1_555 1_555 1_545 no C(3) O(4) C(4) 29.6(3) 1_555 1_555 1_555 yes C(3) O(4) C(5) 65.1(2) 1_555 1_555 1_555 yes C(3) O(4) H(2) 158.2(2) 1_555 1_555 1_545 no C(3) O(4) H(4) 106.9(2) 1_555 1_555 1_545 no C(4) O(4) C(5) 35.6(3) 1_555 1_555 1_555 yes C(4) O(4) H(2) 134.2(3) 1_555 1_555 1_545 no C(4) O(4) H(4) 135.9(3) 1_555 1_555 1_545 no C(5) O(4) H(2) 100.8(2) 1_555 1_555 1_545 no C(5) O(4) H(4) 167.4(2) 1_555 1_555 1_545 no H(2) O(4) H(4) 89.5(1) 1_545 1_555 1_545 no O(4) O(5) O(6) 164.7(2) 1_555 1_555 1_544 yes O(4) O(5) C(4) 27.6(1) 1_555 1_555 1_555 yes O(4) O(5) C(5) 63.5(3) 1_555 1_555 1_555 yes O(4) O(5) C(6) 92.4(2) 1_555 1_555 1_555 yes O(4) O(5) H(2) 45.80(9) 1_555 1_555 1_545 no O(4) O(5) H(5) 160.2(2) 1_555 1_555 1_544 no O(4) O(5) H(6) 107.7(1) 1_555 1_555 1_544 no O(6) O(5) C(4) 165.8(2) 1_544 1_555 1_555 yes O(6) O(5) C(5) 130.8(3) 1_544 1_555 1_555 yes O(6) O(5) C(6) 102.0(2) 1_544 1_555 1_555 yes O(6) O(5) H(2) 121.8(1) 1_544 1_555 1_545 no O(6) O(5) H(5) 8.8(1) 1_544 1_555 1_544 no O(6) O(5) H(6) 62.5(1) 1_544 1_555 1_544 no C(4) O(5) C(5) 35.9(3) 1_555 1_555 1_555 yes C(4) O(5) C(6) 64.8(2) 1_555 1_555 1_555 yes C(4) O(5) H(2) 72.3(1) 1_555 1_555 1_545 no C(4) O(5) H(5) 160.6(2) 1_555 1_555 1_544 no C(4) O(5) H(6) 131.4(2) 1_555 1_555 1_544 no C(5) O(5) C(6) 28.9(3) 1_555 1_555 1_555 yes C(5) O(5) H(2) 106.9(3) 1_555 1_555 1_545 no C(5) O(5) H(5) 129.5(3) 1_555 1_555 1_544 no C(5) O(5) H(6) 152.1(3) 1_555 1_555 1_544 no C(6) O(5) H(2) 134.7(2) 1_555 1_555 1_545 no C(6) O(5) H(5) 101.5(2) 1_555 1_555 1_544 no C(6) O(5) H(6) 146.0(2) 1_555 1_555 1_544 no H(2) O(5) H(5) 123.6(1) 1_545 1_555 1_544 no H(2) O(5) H(6) 62.39(7) 1_545 1_555 1_544 no H(5) O(5) H(6) 67.7(1) 1_544 1_555 1_544 no O(3) O(6) O(5) 110.6(2) 2_454 1_555 1_566 yes O(3) O(6) C(7) 109.6(2) 2_454 1_555 1_555 yes O(3) O(6) C(8) 139.0(3) 2_454 1_555 1_555 yes O(3) O(6) C(9) 159.2(2) 2_454 1_555 1_555 yes O(3) O(6) H(1) 7.16(9) 2_454 1_555 2_454 no O(3) O(6) H(4) 87.6(1) 2_454 1_555 1_555 no O(3) O(6) H(5) 97.5(3) 2_454 1_555 1_555 no O(3) O(6) H(6) 156.9(2) 2_454 1_555 1_555 no O(5) O(6) C(7) 139.7(2) 1_566 1_555 1_555 yes O(5) O(6) C(8) 108.4(3) 1_566 1_555 1_555 yes O(5) O(6) C(9) 80.4(2) 1_566 1_555 1_555 yes O(5) O(6) H(1) 107.3(2) 1_566 1_555 2_454 no O(5) O(6) H(4) 161.1(2) 1_566 1_555 1_555 no O(5) O(6) H(5) 15.2(2) 1_566 1_555 1_555 no O(5) O(6) H(6) 59.4(1) 1_566 1_555 1_555 no C(7) O(6) C(8) 32.1(3) 1_555 1_555 1_555 yes C(7) O(6) C(9) 60.6(2) 1_555 1_555 1_555 yes C(7) O(6) H(1) 113.0(2) 1_555 1_555 2_454 no C(7) O(6) H(4) 23.5(1) 1_555 1_555 1_555 no C(7) O(6) H(5) 150.8(3) 1_555 1_555 1_555 no C(7) O(6) H(6) 82.0(2) 1_555 1_555 1_555 no C(8) O(6) C(9) 28.5(3) 1_555 1_555 1_555 yes C(8) O(6) H(1) 143.8(3) 1_555 1_555 2_454 no C(8) O(6) H(4) 55.6(2) 1_555 1_555 1_555 no C(8) O(6) H(5) 118.7(4) 1_555 1_555 1_555 no C(8) O(6) H(6) 49.9(2) 1_555 1_555 1_555 no C(9) O(6) H(1) 166.3(3) 1_555 1_555 2_454 no C(9) O(6) H(4) 84.1(2) 1_555 1_555 1_555 no C(9) O(6) H(5) 90.2(3) 1_555 1_555 1_555 no C(9) O(6) H(6) 21.4(1) 1_555 1_555 1_555 no H(1) O(6) H(4) 90.1(1) 2_454 1_555 1_555 no H(1) O(6) H(5) 95.3(3) 2_454 1_555 1_555 no H(1) O(6) H(6) 160.0(2) 2_454 1_555 1_555 no H(4) O(6) H(5) 174.2(3) 1_555 1_555 1_555 no H(4) O(6) H(6) 105.5(1) 1_555 1_555 1_555 no H(5) O(6) H(6) 68.8(2) 1_555 1_555 1_555 no O(3) N C(7) 108.2(4) 1_555 1_555 1_555 yes O(3) N C(8) 139.2(3) 1_555 1_555 1_555 yes O(3) N C(9) 169.7(3) 1_555 1_555 1_555 yes O(3) N C(10) 159.8(3) 1_555 1_555 1_555 yes O(3) N C(11) 129.0(4) 1_555 1_555 1_555 yes O(3) N H(3) 25.8(2) 1_555 1_555 1_555 no O(3) N H(4) 82.9(2) 1_555 1_555 1_555 no O(3) N H(8) 108.9(2) 1_555 1_555 1_555 no C(7) N C(8) 31.0(3) 1_555 1_555 1_555 yes C(7) N C(9) 61.4(3) 1_555 1_555 1_555 yes C(7) N C(10) 92.0(3) 1_555 1_555 1_555 yes C(7) N C(11) 122.8(5) 1_555 1_555 1_555 yes C(7) N H(3) 132.2(6) 1_555 1_555 1_555 no C(7) N H(4) 25.3(3) 1_555 1_555 1_555 no C(7) N H(8) 142.8(4) 1_555 1_555 1_555 no C(8) N C(9) 30.4(2) 1_555 1_555 1_555 yes C(8) N C(10) 61.0(2) 1_555 1_555 1_555 yes C(8) N C(11) 91.8(4) 1_555 1_555 1_555 yes C(8) N H(3) 162.1(5) 1_555 1_555 1_555 no C(8) N H(4) 56.3(2) 1_555 1_555 1_555 no C(8) N H(8) 111.8(2) 1_555 1_555 1_555 no C(9) N C(10) 30.6(2) 1_555 1_555 1_555 yes C(9) N C(11) 61.4(3) 1_555 1_555 1_555 yes C(9) N H(3) 163.7(5) 1_555 1_555 1_555 no C(9) N H(4) 86.8(2) 1_555 1_555 1_555 no C(9) N H(8) 81.4(2) 1_555 1_555 1_555 no C(10) N C(11) 30.8(3) 1_555 1_555 1_555 yes C(10) N H(3) 134.7(5) 1_555 1_555 1_555 no C(10) N H(4) 117.3(2) 1_555 1_555 1_555 no C(10) N H(8) 50.9(2) 1_555 1_555 1_555 no C(11) N H(3) 104.4(5) 1_555 1_555 1_555 no C(11) N H(4) 148.1(4) 1_555 1_555 1_555 no C(11) N H(8) 20.2(3) 1_555 1_555 1_555 no H(3) N H(4) 107.3(4) 1_555 1_555 1_555 no H(3) N H(8) 84.3(3) 1_555 1_555 1_555 no H(4) N H(8) 168.1(3) 1_555 1_555 1_555 no Cu C(1) Cl(2) 131.9(2) 1_555 1_555 1_555 yes Cu C(1) O(1) 41.8(2) 1_555 1_555 1_555 yes Cu C(1) O(2) 44.6(1) 1_555 1_555 1_555 yes Cu C(1) C(2) 73.8(2) 1_555 1_555 1_555 yes Cu C(1) C(3) 102.4(2) 1_555 1_555 1_555 yes Cu C(1) C(4) 131.7(2) 1_555 1_555 1_555 yes Cu C(1) C(5) 164.2(2) 1_555 1_555 1_555 yes Cu C(1) C(6) 166.6(3) 1_555 1_555 1_555 yes Cl(2) C(1) O(1) 90.1(3) 1_555 1_555 1_555 yes Cl(2) C(1) O(2) 176.2(2) 1_555 1_555 1_555 yes Cl(2) C(1) C(2) 154.4(3) 1_555 1_555 1_555 yes Cl(2) C(1) C(3) 125.8(2) 1_555 1_555 1_555 yes Cl(2) C(1) C(4) 96.4(2) 1_555 1_555 1_555 yes Cl(2) C(1) C(5) 63.8(2) 1_555 1_555 1_555 yes Cl(2) C(1) C(6) 34.7(2) 1_555 1_555 1_555 yes O(1) C(1) O(2) 86.3(3) 1_555 1_555 1_555 yes O(1) C(1) C(2) 115.5(4) 1_555 1_555 1_555 yes O(1) C(1) C(3) 144.1(3) 1_555 1_555 1_555 yes O(1) C(1) C(4) 173.5(3) 1_555 1_555 1_555 yes O(1) C(1) C(5) 153.9(3) 1_555 1_555 1_555 yes O(1) C(1) C(6) 124.8(4) 1_555 1_555 1_555 yes O(2) C(1) C(2) 29.2(2) 1_555 1_555 1_555 yes O(2) C(1) C(3) 57.9(2) 1_555 1_555 1_555 yes O(2) C(1) C(4) 87.2(2) 1_555 1_555 1_555 yes O(2) C(1) C(5) 119.8(2) 1_555 1_555 1_555 yes O(2) C(1) C(6) 148.9(3) 1_555 1_555 1_555 yes C(2) C(1) C(3) 28.6(2) 1_555 1_555 1_555 yes C(2) C(1) C(4) 57.9(2) 1_555 1_555 1_555 yes C(2) C(1) C(5) 90.5(3) 1_555 1_555 1_555 yes C(2) C(1) C(6) 119.6(4) 1_555 1_555 1_555 yes C(3) C(1) C(4) 29.3(1) 1_555 1_555 1_555 yes C(3) C(1) C(5) 61.9(2) 1_555 1_555 1_555 yes C(3) C(1) C(6) 91.0(3) 1_555 1_555 1_555 yes C(4) C(1) C(5) 32.6(1) 1_555 1_555 1_555 yes C(4) C(1) C(6) 61.7(3) 1_555 1_555 1_555 yes C(5) C(1) C(6) 29.1(2) 1_555 1_555 1_555 yes Cu C(2) Cl(1) 132.7(2) 1_555 1_555 1_555 yes Cu C(2) O(1) 44.6(1) 1_555 1_555 1_555 yes Cu C(2) O(2) 41.7(2) 1_555 1_555 1_555 yes Cu C(2) C(1) 73.6(2) 1_555 1_555 1_555 yes Cu C(2) C(3) 166.7(3) 1_555 1_555 1_555 yes Cu C(2) C(4) 163.7(2) 1_555 1_555 1_555 yes Cu C(2) C(5) 131.3(2) 1_555 1_555 1_555 yes Cu C(2) C(6) 102.2(2) 1_555 1_555 1_555 yes Cl(1) C(2) O(1) 177.3(2) 1_555 1_555 1_555 yes Cl(1) C(2) O(2) 91.1(3) 1_555 1_555 1_555 yes Cl(1) C(2) C(1) 153.7(3) 1_555 1_555 1_555 yes Cl(1) C(2) C(3) 34.2(2) 1_555 1_555 1_555 yes Cl(1) C(2) C(4) 63.4(1) 1_555 1_555 1_555 yes Cl(1) C(2) C(5) 96.0(2) 1_555 1_555 1_555 yes Cl(1) C(2) C(6) 125.1(2) 1_555 1_555 1_555 yes O(1) C(2) O(2) 86.1(3) 1_555 1_555 1_555 yes O(1) C(2) C(1) 29.0(2) 1_555 1_555 1_555 yes O(1) C(2) C(3) 148.5(3) 1_555 1_555 1_555 yes O(1) C(2) C(4) 119.3(2) 1_555 1_555 1_555 yes O(1) C(2) C(5) 86.7(2) 1_555 1_555 1_555 yes O(1) C(2) C(6) 57.6(2) 1_555 1_555 1_555 yes O(2) C(2) C(1) 115.2(4) 1_555 1_555 1_555 yes O(2) C(2) C(3) 125.3(4) 1_555 1_555 1_555 yes O(2) C(2) C(4) 154.6(3) 1_555 1_555 1_555 yes O(2) C(2) C(5) 172.8(3) 1_555 1_555 1_555 yes O(2) C(2) C(6) 143.7(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 119.5(4) 1_555 1_555 1_555 yes C(1) C(2) C(4) 90.2(3) 1_555 1_555 1_555 yes C(1) C(2) C(5) 57.7(2) 1_555 1_555 1_555 yes C(1) C(2) C(6) 28.6(2) 1_555 1_555 1_555 yes C(3) C(2) C(4) 29.2(2) 1_555 1_555 1_555 yes C(3) C(2) C(5) 61.8(3) 1_555 1_555 1_555 yes C(3) C(2) C(6) 90.9(3) 1_555 1_555 1_555 yes C(4) C(2) C(5) 32.5(1) 1_555 1_555 1_555 yes C(4) C(2) C(6) 61.7(2) 1_555 1_555 1_555 yes C(5) C(2) C(6) 29.1(1) 1_555 1_555 1_555 yes Cl(1) C(3) O(2) 93.0(2) 1_555 1_555 1_555 yes Cl(1) C(3) O(4) 93.0(2) 1_555 1_555 1_555 yes Cl(1) C(3) C(1) 151.1(3) 1_555 1_555 1_555 yes Cl(1) C(3) C(2) 119.2(3) 1_555 1_555 1_555 yes Cl(1) C(3) C(4) 118.5(3) 1_555 1_555 1_555 yes Cl(1) C(3) C(5) 151.0(3) 1_555 1_555 1_555 yes Cl(1) C(3) C(6) 178.6(3) 1_555 1_555 1_555 yes O(2) C(3) O(4) 173.9(2) 1_555 1_555 1_555 yes O(2) C(3) C(1) 58.1(2) 1_555 1_555 1_555 yes O(2) C(3) C(2) 26.2(2) 1_555 1_555 1_555 yes O(2) C(3) C(4) 148.5(3) 1_555 1_555 1_555 yes O(2) C(3) C(5) 115.9(2) 1_555 1_555 1_555 yes O(2) C(3) C(6) 86.7(2) 1_555 1_555 1_555 yes O(4) C(3) C(1) 115.9(2) 1_555 1_555 1_555 yes O(4) C(3) C(2) 147.8(3) 1_555 1_555 1_555 yes O(4) C(3) C(4) 25.5(2) 1_555 1_555 1_555 yes O(4) C(3) C(5) 58.1(2) 1_555 1_555 1_555 yes O(4) C(3) C(6) 87.3(2) 1_555 1_555 1_555 yes C(1) C(3) C(2) 31.9(2) 1_555 1_555 1_555 yes C(1) C(3) C(4) 90.4(3) 1_555 1_555 1_555 yes C(1) C(3) C(5) 57.8(2) 1_555 1_555 1_555 yes C(1) C(3) C(6) 28.6(1) 1_555 1_555 1_555 yes C(2) C(3) C(4) 122.3(4) 1_555 1_555 1_555 yes C(2) C(3) C(5) 89.7(3) 1_555 1_555 1_555 yes C(2) C(3) C(6) 60.5(3) 1_555 1_555 1_555 yes C(4) C(3) C(5) 32.6(2) 1_555 1_555 1_555 yes C(4) C(3) C(6) 61.8(3) 1_555 1_555 1_555 yes C(5) C(3) C(6) 29.2(1) 1_555 1_555 1_555 yes Cl(1) C(4) O(4) 90.7(3) 1_555 1_555 1_555 yes Cl(1) C(4) O(5) 177.7(2) 1_555 1_555 1_555 yes Cl(1) C(4) C(1) 94.5(2) 1_555 1_555 1_555 yes Cl(1) C(4) C(2) 62.7(2) 1_555 1_555 1_555 yes Cl(1) C(4) C(3) 34.2(2) 1_555 1_555 1_555 yes Cl(1) C(4) C(5) 152.2(3) 1_555 1_555 1_555 yes Cl(1) C(4) C(6) 123.1(2) 1_555 1_555 1_555 yes O(4) C(4) O(5) 88.9(3) 1_555 1_555 1_555 yes O(4) C(4) C(1) 174.8(4) 1_555 1_555 1_555 yes O(4) C(4) C(2) 153.4(4) 1_555 1_555 1_555 yes O(4) C(4) C(3) 124.9(4) 1_555 1_555 1_555 yes O(4) C(4) C(5) 117.0(4) 1_555 1_555 1_555 yes O(4) C(4) C(6) 146.2(4) 1_555 1_555 1_555 yes O(5) C(4) C(1) 85.8(2) 1_555 1_555 1_555 yes O(5) C(4) C(2) 117.6(2) 1_555 1_555 1_555 yes O(5) C(4) C(3) 146.1(3) 1_555 1_555 1_555 yes O(5) C(4) C(5) 28.1(2) 1_555 1_555 1_555 yes O(5) C(4) C(6) 57.3(2) 1_555 1_555 1_555 yes C(1) C(4) C(2) 31.8(1) 1_555 1_555 1_555 yes C(1) C(4) C(3) 60.3(3) 1_555 1_555 1_555 yes C(1) C(4) C(5) 57.8(2) 1_555 1_555 1_555 yes C(1) C(4) C(6) 28.6(1) 1_555 1_555 1_555 yes C(2) C(4) C(3) 28.5(2) 1_555 1_555 1_555 yes C(2) C(4) C(5) 89.6(3) 1_555 1_555 1_555 yes C(2) C(4) C(6) 60.4(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 118.0(4) 1_555 1_555 1_555 yes C(3) C(4) C(6) 88.9(3) 1_555 1_555 1_555 yes C(5) C(4) C(6) 29.2(2) 1_555 1_555 1_555 yes Cl(2) C(5) O(4) 179.6(2) 1_555 1_555 1_555 yes Cl(2) C(5) O(5) 91.8(3) 1_555 1_555 1_555 yes Cl(2) C(5) C(1) 62.5(1) 1_555 1_555 1_555 yes Cl(2) C(5) C(2) 94.3(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(3) 122.8(2) 1_555 1_555 1_555 yes Cl(2) C(5) C(4) 152.2(3) 1_555 1_555 1_555 yes Cl(2) C(5) C(6) 34.0(2) 1_555 1_555 1_555 yes Cl(2) C(5) H(5) 64.1(1) 1_555 1_555 1_544 no O(4) C(5) O(5) 88.6(3) 1_555 1_555 1_555 yes O(4) C(5) C(1) 117.1(2) 1_555 1_555 1_555 yes O(4) C(5) C(2) 85.3(2) 1_555 1_555 1_555 yes O(4) C(5) C(3) 56.8(2) 1_555 1_555 1_555 yes O(4) C(5) C(4) 27.4(2) 1_555 1_555 1_555 yes O(4) C(5) C(6) 145.6(3) 1_555 1_555 1_555 yes O(4) C(5) H(5) 116.3(2) 1_555 1_555 1_544 no O(5) C(5) C(1) 154.3(4) 1_555 1_555 1_555 yes O(5) C(5) C(2) 173.3(4) 1_555 1_555 1_555 yes O(5) C(5) C(3) 145.3(4) 1_555 1_555 1_555 yes O(5) C(5) C(4) 116.0(4) 1_555 1_555 1_555 yes O(5) C(5) C(6) 125.8(4) 1_555 1_555 1_555 yes O(5) C(5) H(5) 29.2(2) 1_555 1_555 1_544 no C(1) C(5) C(2) 31.8(1) 1_555 1_555 1_555 yes C(1) C(5) C(3) 60.3(2) 1_555 1_555 1_555 yes C(1) C(5) C(4) 89.6(3) 1_555 1_555 1_555 yes C(1) C(5) C(6) 28.6(2) 1_555 1_555 1_555 yes C(1) C(5) H(5) 125.4(2) 1_555 1_555 1_544 no C(2) C(5) C(3) 28.5(1) 1_555 1_555 1_555 yes C(2) C(5) C(4) 57.9(2) 1_555 1_555 1_555 yes C(2) C(5) C(6) 60.3(3) 1_555 1_555 1_555 yes C(2) C(5) H(5) 155.3(2) 1_555 1_555 1_544 no C(3) C(5) C(4) 29.4(2) 1_555 1_555 1_555 yes C(3) C(5) C(6) 88.8(3) 1_555 1_555 1_555 yes C(3) C(5) H(5) 167.4(2) 1_555 1_555 1_544 no C(4) C(5) C(6) 118.2(4) 1_555 1_555 1_555 yes C(4) C(5) H(5) 142.9(3) 1_555 1_555 1_544 no C(6) C(5) H(5) 97.4(3) 1_555 1_555 1_544 no Cl(2) C(6) O(1) 92.1(2) 1_555 1_555 1_555 yes Cl(2) C(6) O(5) 93.9(2) 1_555 1_555 1_555 yes Cl(2) C(6) C(1) 118.4(3) 1_555 1_555 1_555 yes Cl(2) C(6) C(2) 150.2(3) 1_555 1_555 1_555 yes Cl(2) C(6) C(3) 178.8(3) 1_555 1_555 1_555 yes Cl(2) C(6) C(4) 151.8(3) 1_555 1_555 1_555 yes Cl(2) C(6) C(5) 119.2(3) 1_555 1_555 1_555 yes O(1) C(6) O(5) 173.9(2) 1_555 1_555 1_555 yes O(1) C(6) C(1) 26.4(2) 1_555 1_555 1_555 yes O(1) C(6) C(2) 58.2(2) 1_555 1_555 1_555 yes O(1) C(6) C(3) 86.7(2) 1_555 1_555 1_555 yes O(1) C(6) C(4) 116.1(2) 1_555 1_555 1_555 yes O(1) C(6) C(5) 148.7(3) 1_555 1_555 1_555 yes O(5) C(6) C(1) 147.6(3) 1_555 1_555 1_555 yes O(5) C(6) C(2) 115.8(2) 1_555 1_555 1_555 yes O(5) C(6) C(3) 87.3(2) 1_555 1_555 1_555 yes O(5) C(6) C(4) 57.9(2) 1_555 1_555 1_555 yes O(5) C(6) C(5) 25.4(2) 1_555 1_555 1_555 yes C(1) C(6) C(2) 31.8(2) 1_555 1_555 1_555 yes C(1) C(6) C(3) 60.4(3) 1_555 1_555 1_555 yes C(1) C(6) C(4) 89.7(3) 1_555 1_555 1_555 yes C(1) C(6) C(5) 122.3(4) 1_555 1_555 1_555 yes C(2) C(6) C(3) 28.6(1) 1_555 1_555 1_555 yes C(2) C(6) C(4) 57.9(2) 1_555 1_555 1_555 yes C(2) C(6) C(5) 90.5(3) 1_555 1_555 1_555 yes C(3) C(6) C(4) 29.4(1) 1_555 1_555 1_555 yes C(3) C(6) C(5) 62.0(3) 1_555 1_555 1_555 yes C(4) C(6) C(5) 32.6(2) 1_555 1_555 1_555 yes O(6) C(7) N 150.6(4) 1_555 1_555 1_555 yes O(6) C(7) C(8) 31.2(3) 1_555 1_555 1_555 yes O(6) C(7) C(9) 61.3(2) 1_555 1_555 1_555 yes O(6) C(7) C(10) 91.5(2) 1_555 1_555 1_555 yes O(6) C(7) C(11) 121.9(3) 1_555 1_555 1_555 yes O(6) C(7) H(3) 170.3(3) 1_555 1_555 1_555 no O(6) C(7) H(4) 89.2(4) 1_555 1_555 1_555 no N C(7) C(8) 119.4(5) 1_555 1_555 1_555 yes N C(7) C(9) 89.3(4) 1_555 1_555 1_555 yes N C(7) C(10) 59.1(3) 1_555 1_555 1_555 yes N C(7) C(11) 28.7(3) 1_555 1_555 1_555 yes N C(7) H(3) 20.2(2) 1_555 1_555 1_555 no N C(7) H(4) 120.2(5) 1_555 1_555 1_555 no C(8) C(7) C(9) 30.1(3) 1_555 1_555 1_555 yes C(8) C(7) C(10) 60.4(3) 1_555 1_555 1_555 yes C(8) C(7) C(11) 90.8(4) 1_555 1_555 1_555 yes C(8) C(7) H(3) 139.3(4) 1_555 1_555 1_555 no C(8) C(7) H(4) 120.4(6) 1_555 1_555 1_555 no C(9) C(7) C(10) 30.3(2) 1_555 1_555 1_555 yes C(9) C(7) C(11) 60.7(2) 1_555 1_555 1_555 yes C(9) C(7) H(3) 109.2(3) 1_555 1_555 1_555 no C(9) C(7) H(4) 150.5(5) 1_555 1_555 1_555 no C(10) C(7) C(11) 30.4(2) 1_555 1_555 1_555 yes C(10) C(7) H(3) 79.0(2) 1_555 1_555 1_555 no C(10) C(7) H(4) 179.0(4) 1_555 1_555 1_555 no C(11) C(7) H(3) 48.7(2) 1_555 1_555 1_555 no C(11) C(7) H(4) 148.8(5) 1_555 1_555 1_555 no H(3) C(7) H(4) 100.3(4) 1_555 1_555 1_555 no O(6) C(8) N 146.3(4) 1_555 1_555 1_555 yes O(6) C(8) C(7) 116.7(5) 1_555 1_555 1_555 yes O(6) C(8) C(9) 123.7(4) 1_555 1_555 1_555 yes O(6) C(8) C(10) 154.0(4) 1_555 1_555 1_555 yes O(6) C(8) C(11) 175.1(4) 1_555 1_555 1_555 yes O(6) C(8) H(4) 92.1(3) 1_555 1_555 1_555 no O(6) C(8) H(5) 25.3(2) 1_555 1_555 1_555 no O(6) C(8) H(6) 101.0(3) 1_555 1_555 1_555 no N C(8) C(7) 29.6(3) 1_555 1_555 1_555 yes N C(8) C(9) 90.0(4) 1_555 1_555 1_555 yes N C(8) C(10) 59.7(2) 1_555 1_555 1_555 yes N C(8) C(11) 29.2(2) 1_555 1_555 1_555 yes N C(8) H(4) 54.2(2) 1_555 1_555 1_555 no N C(8) H(5) 171.4(3) 1_555 1_555 1_555 no N C(8) H(6) 112.7(3) 1_555 1_555 1_555 no C(7) C(8) C(9) 119.6(5) 1_555 1_555 1_555 yes C(7) C(8) C(10) 89.3(4) 1_555 1_555 1_555 yes C(7) C(8) C(11) 58.8(3) 1_555 1_555 1_555 yes C(7) C(8) H(4) 24.6(3) 1_555 1_555 1_555 no C(7) C(8) H(5) 142.0(4) 1_555 1_555 1_555 no C(7) C(8) H(6) 142.3(4) 1_555 1_555 1_555 no C(9) C(8) C(10) 30.4(3) 1_555 1_555 1_555 yes C(9) C(8) C(11) 60.9(3) 1_555 1_555 1_555 yes C(9) C(8) H(4) 144.2(4) 1_555 1_555 1_555 no C(9) C(8) H(5) 98.4(3) 1_555 1_555 1_555 no C(9) C(8) H(6) 22.7(2) 1_555 1_555 1_555 no C(10) C(8) C(11) 30.5(2) 1_555 1_555 1_555 yes C(10) C(8) H(4) 113.9(3) 1_555 1_555 1_555 no C(10) C(8) H(5) 128.7(3) 1_555 1_555 1_555 no C(10) C(8) H(6) 53.0(2) 1_555 1_555 1_555 no C(11) C(8) H(4) 83.4(2) 1_555 1_555 1_555 no C(11) C(8) H(5) 159.1(3) 1_555 1_555 1_555 no C(11) C(8) H(6) 83.5(2) 1_555 1_555 1_555 no H(4) C(8) H(5) 117.4(2) 1_555 1_555 1_555 no H(4) C(8) H(6) 166.9(3) 1_555 1_555 1_555 no H(5) C(8) H(6) 75.7(2) 1_555 1_555 1_555 no O(6) C(9) N 87.3(2) 1_555 1_555 1_555 yes O(6) C(9) C(7) 58.1(2) 1_555 1_555 1_555 yes O(6) C(9) C(8) 27.8(3) 1_555 1_555 1_555 yes O(6) C(9) C(10) 147.1(4) 1_555 1_555 1_555 yes O(6) C(9) C(11) 116.6(3) 1_555 1_555 1_555 yes O(6) C(9) H(5) 22.1(1) 1_555 1_555 1_555 no O(6) C(9) H(6) 97.6(3) 1_555 1_555 1_555 no O(6) C(9) H(7) 174.6(3) 1_555 1_555 1_555 no N C(9) C(7) 29.2(2) 1_555 1_555 1_555 yes N C(9) C(8) 59.5(3) 1_555 1_555 1_555 yes N C(9) C(10) 59.9(3) 1_555 1_555 1_555 yes N C(9) C(11) 29.3(2) 1_555 1_555 1_555 yes N C(9) H(5) 109.5(2) 1_555 1_555 1_555 no N C(9) H(6) 174.8(4) 1_555 1_555 1_555 no N C(9) H(7) 87.3(2) 1_555 1_555 1_555 no C(7) C(9) C(8) 30.3(3) 1_555 1_555 1_555 yes C(7) C(9) C(10) 89.1(4) 1_555 1_555 1_555 yes C(7) C(9) C(11) 58.6(3) 1_555 1_555 1_555 yes C(7) C(9) H(5) 80.3(2) 1_555 1_555 1_555 no C(7) C(9) H(6) 155.7(4) 1_555 1_555 1_555 no C(7) C(9) H(7) 116.6(3) 1_555 1_555 1_555 no C(8) C(9) C(10) 119.4(5) 1_555 1_555 1_555 yes C(8) C(9) C(11) 88.8(4) 1_555 1_555 1_555 yes C(8) C(9) H(5) 50.0(3) 1_555 1_555 1_555 no C(8) C(9) H(6) 125.4(5) 1_555 1_555 1_555 no C(8) C(9) H(7) 146.9(4) 1_555 1_555 1_555 no C(10) C(9) C(11) 30.5(3) 1_555 1_555 1_555 yes C(10) C(9) H(5) 169.0(4) 1_555 1_555 1_555 no C(10) C(9) H(6) 115.2(5) 1_555 1_555 1_555 no C(10) C(9) H(7) 27.5(3) 1_555 1_555 1_555 no C(11) C(9) H(5) 138.7(3) 1_555 1_555 1_555 no C(11) C(9) H(6) 145.7(4) 1_555 1_555 1_555 no C(11) C(9) H(7) 58.0(2) 1_555 1_555 1_555 no H(5) C(9) H(6) 75.4(3) 1_555 1_555 1_555 no H(5) C(9) H(7) 163.1(3) 1_555 1_555 1_555 no H(6) C(9) H(7) 87.7(3) 1_555 1_555 1_555 no N C(10) C(7) 29.0(2) 1_555 1_555 1_555 yes N C(10) C(8) 59.3(2) 1_555 1_555 1_555 yes N C(10) C(9) 89.6(4) 1_555 1_555 1_555 yes N C(10) C(11) 29.5(3) 1_555 1_555 1_555 yes N C(10) H(6) 116.2(3) 1_555 1_555 1_555 no N C(10) H(7) 161.4(5) 1_555 1_555 1_555 no N C(10) H(8) 55.4(2) 1_555 1_555 1_555 no C(7) C(10) C(8) 30.4(2) 1_555 1_555 1_555 yes C(7) C(10) C(9) 60.6(3) 1_555 1_555 1_555 yes C(7) C(10) C(11) 58.4(4) 1_555 1_555 1_555 yes C(7) C(10) H(6) 87.3(2) 1_555 1_555 1_555 no C(7) C(10) H(7) 169.2(5) 1_555 1_555 1_555 no C(7) C(10) H(8) 84.4(3) 1_555 1_555 1_555 no C(8) C(10) C(9) 30.3(3) 1_555 1_555 1_555 yes C(8) C(10) C(11) 88.8(4) 1_555 1_555 1_555 yes C(8) C(10) H(6) 56.9(2) 1_555 1_555 1_555 no C(8) C(10) H(7) 139.1(5) 1_555 1_555 1_555 no C(8) C(10) H(8) 114.7(3) 1_555 1_555 1_555 no C(9) C(10) C(11) 119.1(5) 1_555 1_555 1_555 yes C(9) C(10) H(6) 26.7(2) 1_555 1_555 1_555 no C(9) C(10) H(7) 108.8(6) 1_555 1_555 1_555 no C(9) C(10) H(8) 144.9(5) 1_555 1_555 1_555 no C(11) C(10) H(6) 145.7(5) 1_555 1_555 1_555 no C(11) C(10) H(7) 132.1(6) 1_555 1_555 1_555 no C(11) C(10) H(8) 26.0(3) 1_555 1_555 1_555 no H(6) C(10) H(7) 82.2(4) 1_555 1_555 1_555 no H(6) C(10) H(8) 171.5(3) 1_555 1_555 1_555 no H(7) C(10) H(8) 106.1(4) 1_555 1_555 1_555 no N C(11) C(7) 28.6(3) 1_555 1_555 1_555 yes N C(11) C(8) 59.0(3) 1_555 1_555 1_555 yes N C(11) C(9) 89.3(4) 1_555 1_555 1_555 yes N C(11) C(10) 119.7(5) 1_555 1_555 1_555 yes N C(11) H(3) 31.3(3) 1_555 1_555 1_555 no N C(11) H(7) 138.5(4) 1_555 1_555 1_555 no N C(11) H(8) 128.9(7) 1_555 1_555 1_555 no C(7) C(11) C(8) 30.5(2) 1_555 1_555 1_555 yes C(7) C(11) C(9) 60.7(2) 1_555 1_555 1_555 yes C(7) C(11) C(10) 91.2(4) 1_555 1_555 1_555 yes C(7) C(11) H(3) 59.7(3) 1_555 1_555 1_555 no C(7) C(11) H(7) 110.0(3) 1_555 1_555 1_555 no C(7) C(11) H(8) 157.2(6) 1_555 1_555 1_555 no C(8) C(11) C(9) 30.3(2) 1_555 1_555 1_555 yes C(8) C(11) C(10) 60.7(3) 1_555 1_555 1_555 yes C(8) C(11) H(3) 90.1(3) 1_555 1_555 1_555 no C(8) C(11) H(7) 79.6(2) 1_555 1_555 1_555 no C(8) C(11) H(8) 170.8(6) 1_555 1_555 1_555 no C(9) C(11) C(10) 30.4(3) 1_555 1_555 1_555 yes C(9) C(11) H(3) 120.2(4) 1_555 1_555 1_555 no C(9) C(11) H(7) 49.3(2) 1_555 1_555 1_555 no C(9) C(11) H(8) 141.3(6) 1_555 1_555 1_555 no C(10) C(11) H(3) 150.4(5) 1_555 1_555 1_555 no C(10) C(11) H(7) 18.9(3) 1_555 1_555 1_555 no C(10) C(11) H(8) 111.0(7) 1_555 1_555 1_555 no H(3) C(11) H(7) 168.0(4) 1_555 1_555 1_555 no H(3) C(11) H(8) 97.6(5) 1_555 1_555 1_555 no H(7) C(11) H(8) 92.2(5) 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 Cu C(1) 2.700(4) 1_555 1_555 ? Cu C(1) 2.700(4) 1_555 3_444 ? Cu C(2) 2.702(4) 1_555 1_555 ? Cu C(2) 2.702(4) 1_555 3_444 ? Cl(1) O(2) 2.995(3) 1_555 1_555 ? Cl(1) O(4) 2.983(4) 1_555 1_555 ? Cl(1) C(2) 2.685(4) 1_555 1_555 ? Cl(1) C(4) 2.703(5) 1_555 1_555 ? Cl(2) O(1) 2.972(3) 1_555 1_555 ? Cl(2) C(1) 2.684(5) 1_555 1_555 ? Cl(2) C(5) 2.716(5) 1_555 1_555 ? O(1) O(2) 2.609(4) 1_555 1_555 ? O(1) O(2) 2.886(4) 1_555 3_444 ? O(3) O(4) 2.771(5) 1_555 1_565 ? O(3) O(6) 2.914(5) 1_555 2_444 ? O(3) N 2.861(6) 1_555 1_555 ? O(4) O(5) 2.654(5) 1_555 1_555 ? O(5) O(6) 2.601(5) 1_555 1_544 ? N C(9) 2.711(7) 1_555 1_555 ? C(1) C(3) 2.501(6) 1_555 1_555 ? C(1) C(4) 2.880(6) 1_555 1_555 ? C(2) C(5) 2.882(6) 1_555 1_555 ? C(2) C(6) 2.504(6) 1_555 1_555 ? C(3) C(5) 2.540(6) 1_555 1_555 ? C(3) C(6) 2.877(6) 1_555 1_555 ? C(4) C(6) 2.536(6) 1_555 1_555 ? C(7) C(10) 2.733(8) 1_555 1_555 ? C(8) C(11) 2.724(8) 1_555 1_555 ? O(3) O(4) 2.771(5) 1_555 1_565 ? O(3) O(6) 2.914(5) 1_555 2_444 ? O(5) O(6) 2.601(5) 1_555 1_544 ? #------------------------------------------------------------------------------ _publ_requested_journal ' J. Chem. Soc., Dalton Transactions ' _publ_contact_author ; Satoshi Kawata Department of Chemistry Shizuoka University 836 Oya, Shizuoka 422-8529, Japan ; _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 ; Novel Inclusion Structures Constructed from Metal(II)-Chloranilate Monomer Compounds; _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 ; #===END