#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/27/1512756.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1512756 loop_ _publ_author_name 'Seyed Amir Zarei' 'AliAkbar Khandar' 'Masomeh Khatamian' 'Seyed Abolfazl Hosseini-Yazdi' 'Isabelle Dechamps' 'Emmanuel Guillon' 'Mohammad Piltan' _publ_section_title ; Nickel(II) complexes with the macrocyclic schiff base ligand: Synthesis, spectroscopic studies, electrochemical behaviours and 1D supramolecular structure ; _journal_name_full ; Inorganica Chimica Acta ; _journal_page_first 348 _journal_page_last 352 _journal_paper_doi 10.1016/j.ica.2012.08.017 _journal_volume 394 _journal_year 2013 _chemical_formula_sum 'C20 H21 Cl2 N2 Ni O4.75' _chemical_formula_weight 495.00 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 94.56(2) _cell_angle_beta 90.96(2) _cell_angle_gamma 100.58(2) _cell_formula_units_Z 4 _cell_length_a 8.114(4) _cell_length_b 13.482(9) _cell_length_c 20.271(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 18 _cell_measurement_theta_min 12 _cell_volume 2172(2) _computing_cell_refinement 'XDS (W.Kabsch, 2000)' _computing_data_collection 'Marresearch MarControl software' _computing_data_reduction 'XDS (W.Kabsch, 2000)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.856 _diffrn_measured_fraction_theta_max 0.856 _diffrn_measurement_device_type 'Marresearch image plate' _diffrn_measurement_method '180 mm image plate' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0469 _diffrn_reflns_av_sigmaI/netI 0.0769 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 7345 _diffrn_reflns_theta_full 20.30 _diffrn_reflns_theta_max 20.30 _diffrn_reflns_theta_min 5.65 _exptl_absorpt_coefficient_mu 1.172 _exptl_absorpt_correction_type none _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Parallelepiped _exptl_crystal_F_000 1020 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.31 _refine_diff_density_max 0.528 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 540 _refine_ls_number_reflns 3616 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0517 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+5.3765P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1287 _refine_ls_wR_factor_ref 0.1321 _reflns_number_gt 3289 _reflns_number_total 3616 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ICA-2013-394-348-352-2.cif _cod_data_source_block sahy1 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_original_sg_symbol_H-M P-1 _cod_database_code 1512756 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Ni2 Ni 0.05469(9) 0.27570(6) 0.39834(4) 0.0425(3) Uani 1 1 d . Ni1 Ni 0.56827(9) 0.32559(6) 0.10328(4) 0.0428(3) Uani 1 1 d . Cl2 Cl 0.2976(2) 0.30138(12) 0.33614(8) 0.0538(5) Uani 1 1 d . Cl1 Cl 0.8010(2) 0.32281(12) 0.17131(8) 0.0531(5) Uani 1 1 d . Cl3 Cl -0.4807(3) -0.08243(17) 0.38872(10) 0.0850(7) Uani 1 1 d . Cl4 Cl 0.1281(3) 0.19338(14) 0.95486(9) 0.0778(6) Uani 1 1 d . O6 O -0.0457(5) 0.3837(3) 0.3523(2) 0.0481(11) Uani 1 1 d . O5 O -0.0766(5) 0.1774(3) 0.32355(19) 0.0462(11) Uani 1 1 d . N3 N 0.1090(7) 0.1558(4) 0.4394(3) 0.0518(14) Uani 1 1 d . N2 N 0.6696(6) 0.4523(4) 0.0620(2) 0.0442(13) Uani 1 1 d . O3 O 0.4630(5) 0.4155(3) 0.1735(2) 0.0491(11) Uani 1 1 d . O2 O 0.4268(5) 0.2080(3) 0.1488(2) 0.0494(11) Uani 1 1 d . N4 N 0.1504(7) 0.3847(5) 0.4702(2) 0.0545(14) Uani 1 1 d . O4 O -0.1937(5) 0.2594(3) 0.43209(19) 0.0506(11) Uani 1 1 d . N1 N 0.6181(6) 0.2242(4) 0.0330(2) 0.0463(13) Uani 1 1 d . O1 O 0.3205(5) 0.3235(3) 0.0648(2) 0.0504(11) Uani 1 1 d . C1 C 0.5648(9) 0.0787(5) 0.1012(3) 0.0533(18) Uani 1 1 d . C2 C 0.4731(8) 0.1142(5) 0.1518(3) 0.0482(17) Uani 1 1 d . C3 C 0.4282(9) 0.0603(5) 0.2051(4) 0.0610(19) Uani 1 1 d . H3 H 0.3667 0.0858 0.2385 0.079 Uiso 1 1 calc R C4 C 0.4760(10) -0.0337(6) 0.2088(4) 0.068(2) Uani 1 1 d . H4 H 0.4482 -0.0707 0.2452 0.088 Uiso 1 1 calc R C5 C 0.5632(11) -0.0708(6) 0.1588(5) 0.072(2) Uani 1 1 d . H5 H 0.5927 -0.1340 0.1607 0.093 Uiso 1 1 calc R C6 C 0.6081(10) -0.0159(5) 0.1057(4) 0.066(2) Uani 1 1 d . H6 H 0.6684 -0.0423 0.0722 0.085 Uiso 1 1 calc R C7 C 0.6178(9) 0.1316(6) 0.0418(3) 0.0578(18) Uani 1 1 d . H7 H 0.6551 0.0931 0.0070 0.075 Uiso 1 1 calc R C8 C 0.6700(9) 0.2557(5) -0.0319(3) 0.0583(18) Uani 1 1 d . H8A H 0.5713 0.2613 -0.0580 0.076 Uiso 1 1 calc R H8B H 0.7223 0.2040 -0.0545 0.076 Uiso 1 1 calc R C9 C 0.7903(10) 0.3549(6) -0.0281(4) 0.064(2) Uani 1 1 d . C10 C 0.7209(9) 0.4464(5) -0.0072(3) 0.0566(18) Uani 1 1 d . H10A H 0.8047 0.5058 -0.0136 0.074 Uiso 1 1 calc R H10B H 0.6245 0.4480 -0.0357 0.074 Uiso 1 1 calc R C11 C 0.7025(8) 0.5391(6) 0.0940(4) 0.0520(18) Uani 1 1 d . H11 H 0.7636 0.5903 0.0714 0.068 Uiso 1 1 calc R C12 C 0.6579(8) 0.5694(5) 0.1608(3) 0.0488(17) Uani 1 1 d . C13 C 0.7289(9) 0.6666(5) 0.1880(4) 0.0602(19) Uani 1 1 d . H13 H 0.8049 0.7078 0.1635 0.078 Uiso 1 1 calc R C14 C 0.6904(10) 0.7031(6) 0.2493(4) 0.070(2) Uani 1 1 d . H14 H 0.7400 0.7681 0.2661 0.091 Uiso 1 1 calc R C15 C 0.5783(10) 0.6437(6) 0.2863(4) 0.069(2) Uani 1 1 d . H15 H 0.5519 0.6687 0.3281 0.090 Uiso 1 1 calc R C16 C 0.5033(9) 0.5459(6) 0.2613(4) 0.0614(19) Uani 1 1 d . H16 H 0.4292 0.5048 0.2866 0.080 Uiso 1 1 calc R C17 C 0.5414(8) 0.5120(5) 0.1990(3) 0.0483(17) Uani 1 1 d . C18 C 0.2489(8) 0.2090(5) 0.1493(4) 0.0564(18) Uani 1 1 d . H18A H 0.2086 0.2041 0.1939 0.073 Uiso 1 1 calc R H18B H 0.1880 0.1520 0.1212 0.073 Uiso 1 1 calc R C19 C 0.2224(8) 0.3065(5) 0.1240(3) 0.0476(16) Uani 1 1 d . H19 H 0.1033 0.3017 0.1125 0.062 Uiso 1 1 calc R C20 C 0.2797(8) 0.3973(5) 0.1706(3) 0.0532(17) Uani 1 1 d . H20A H 0.2403 0.4554 0.1551 0.069 Uiso 1 1 calc R H20B H 0.2361 0.3858 0.2142 0.069 Uiso 1 1 calc R C21 C 0.0628(8) 0.0398(5) 0.3389(3) 0.0518(18) Uani 1 1 d . C22 C -0.0268(8) 0.0885(4) 0.2981(3) 0.0438(16) Uani 1 1 d . C23 C -0.0696(8) 0.0530(5) 0.2342(3) 0.0531(17) Uani 1 1 d . H23 H -0.1302 0.0880 0.2079 0.069 Uiso 1 1 calc R C24 C -0.0224(9) -0.0361(5) 0.2083(4) 0.063(2) Uani 1 1 d . H24 H -0.0504 -0.0610 0.1647 0.082 Uiso 1 1 calc R C25 C 0.0655(9) -0.0862(5) 0.2480(5) 0.066(2) Uani 1 1 d . H25 H 0.0970 -0.1459 0.2312 0.086 Uiso 1 1 calc R C26 C 0.1078(9) -0.0504(5) 0.3115(4) 0.065(2) Uani 1 1 d . H26 H 0.1678 -0.0861 0.3375 0.085 Uiso 1 1 calc R C27 C 0.1121(9) 0.0699(6) 0.4077(4) 0.0565(18) Uani 1 1 d . H27 H 0.1502 0.0218 0.4314 0.073 Uiso 1 1 calc R C28 C 0.1586(13) 0.1649(6) 0.5100(4) 0.083(3) Uani 1 1 d . H28A H 0.2077 0.1071 0.5199 0.108 Uiso 1 1 calc R H28B H 0.0601 0.1648 0.5365 0.108 Uiso 1 1 calc R C29 C 0.2884(14) 0.2648(7) 0.5285(4) 0.084(3) Uani 1 1 d . H29 H 0.3327 0.2587 0.5730 0.109 Uiso 1 1 calc R C30 C 0.1995(11) 0.3572(6) 0.5349(3) 0.072(2) Uani 1 1 d . H30A H 0.1006 0.3414 0.5611 0.093 Uiso 1 1 calc R H30B H 0.2743 0.4143 0.5579 0.093 Uiso 1 1 calc R C31 C 0.1850(9) 0.4778(6) 0.4606(3) 0.0571(18) Uani 1 1 d . H31 H 0.2415 0.5203 0.4954 0.074 Uiso 1 1 calc R C32 C 0.1479(8) 0.5271(5) 0.4021(3) 0.0489(17) Uani 1 1 d . C33 C 0.2266(9) 0.6257(6) 0.3993(4) 0.064(2) Uani 1 1 d . H33 H 0.3012 0.6566 0.4334 0.083 Uiso 1 1 calc R C34 C 0.1971(10) 0.6801(6) 0.3464(5) 0.078(2) Uani 1 1 d . H34 H 0.2509 0.7470 0.3452 0.102 Uiso 1 1 calc R C35 C 0.0868(11) 0.6340(6) 0.2955(4) 0.077(2) Uani 1 1 d . H35 H 0.0685 0.6697 0.2595 0.100 Uiso 1 1 calc R C36 C 0.0040(9) 0.5358(5) 0.2976(4) 0.0598(19) Uani 1 1 d . H36 H -0.0716 0.5054 0.2637 0.078 Uiso 1 1 calc R C37 C 0.0346(8) 0.4836(5) 0.3502(3) 0.0500(17) Uani 1 1 d . C38 C -0.2568(8) 0.1763(5) 0.3226(3) 0.0501(17) Uani 1 1 d . H38A H -0.3169 0.1120 0.3354 0.065 Uiso 1 1 calc R H38B H -0.2961 0.1861 0.2786 0.065 Uiso 1 1 calc R C39 C -0.2846(8) 0.2611(5) 0.3710(3) 0.0490(17) Uani 1 1 d . H39 H -0.4046 0.2525 0.3798 0.064 Uiso 1 1 calc R C40 C -0.2276(8) 0.3639(5) 0.3475(3) 0.0500(16) Uani 1 1 d . H40A H -0.2659 0.3653 0.3020 0.065 Uiso 1 1 calc R H40B H -0.2719 0.4146 0.3749 0.065 Uiso 1 1 calc R O41 O 0.4275(9) 0.2833(6) 0.4888(4) 0.119(2) Uani 1 1 d . O43 O 0.9346(9) 0.3574(5) 0.0082(4) 0.0691(19) Uani 0.70 1 d P O44 O 0.878(2) 0.3598(12) -0.0820(7) 0.069(5) Uani 0.30 1 d P O45 O 0.2993(7) 0.9064(4) 0.5124(3) 0.0813(15) Uiso 1 1 d . O46 O 0.130(2) 0.0054(11) 0.0394(8) 0.124(5) Uiso 0.50 1 d P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni2 0.0430(6) 0.0477(6) 0.0399(5) 0.0097(4) 0.0033(4) 0.0137(4) Ni1 0.0405(6) 0.0443(5) 0.0446(5) 0.0097(4) 0.0108(4) 0.0073(4) Cl2 0.0486(10) 0.0663(11) 0.0508(10) 0.0158(8) 0.0111(7) 0.0165(8) Cl1 0.0454(10) 0.0629(11) 0.0523(10) 0.0084(8) 0.0057(7) 0.0115(8) Cl3 0.0862(15) 0.0917(15) 0.0742(13) 0.0253(11) -0.0040(11) 0.0020(11) Cl4 0.1031(16) 0.0652(12) 0.0635(12) -0.0050(9) 0.0074(10) 0.0153(10) O6 0.049(3) 0.041(3) 0.057(3) 0.0079(19) 0.000(2) 0.011(2) O5 0.047(3) 0.044(3) 0.048(2) 0.008(2) 0.004(2) 0.0094(19) N3 0.053(4) 0.061(4) 0.048(3) 0.019(3) 0.001(3) 0.020(3) N2 0.040(3) 0.047(4) 0.047(3) 0.014(3) 0.009(2) 0.009(2) O3 0.042(3) 0.051(3) 0.056(3) 0.008(2) 0.015(2) 0.010(2) O2 0.043(3) 0.045(3) 0.060(3) 0.014(2) 0.012(2) 0.003(2) N4 0.059(4) 0.064(4) 0.043(3) 0.000(3) 0.003(3) 0.021(3) O4 0.050(3) 0.064(3) 0.041(3) 0.007(2) 0.010(2) 0.016(2) N1 0.045(3) 0.049(4) 0.044(3) -0.001(3) 0.003(2) 0.010(2) O1 0.044(3) 0.061(3) 0.050(3) 0.015(2) 0.012(2) 0.014(2) C1 0.060(5) 0.042(4) 0.058(5) 0.003(3) -0.004(4) 0.009(3) C2 0.046(4) 0.037(4) 0.061(5) 0.007(3) -0.004(3) 0.007(3) C3 0.063(5) 0.050(5) 0.068(5) 0.018(4) 0.005(4) 0.001(3) C4 0.061(5) 0.062(5) 0.080(6) 0.022(4) -0.005(4) 0.005(4) C5 0.075(6) 0.046(4) 0.092(6) 0.016(5) -0.022(5) 0.002(4) C6 0.072(5) 0.052(5) 0.072(5) -0.004(4) -0.007(4) 0.015(4) C7 0.059(5) 0.063(5) 0.051(4) -0.010(4) 0.006(3) 0.017(4) C8 0.060(5) 0.066(5) 0.048(4) 0.004(3) 0.011(3) 0.011(4) C9 0.060(5) 0.074(5) 0.059(5) 0.012(4) 0.022(5) 0.015(4) C10 0.062(5) 0.063(5) 0.048(4) 0.018(3) 0.016(3) 0.013(4) C11 0.043(4) 0.050(5) 0.067(5) 0.026(4) 0.007(3) 0.009(3) C12 0.046(4) 0.052(5) 0.049(4) 0.012(4) 0.006(3) 0.008(3) C13 0.061(5) 0.049(5) 0.069(5) 0.012(4) 0.005(4) 0.004(4) C14 0.072(6) 0.058(5) 0.075(6) 0.000(4) 0.001(4) 0.005(4) C15 0.060(5) 0.076(6) 0.066(5) -0.009(4) 0.002(4) 0.006(4) C16 0.057(5) 0.063(5) 0.062(5) 0.005(4) 0.010(4) 0.006(4) C17 0.049(4) 0.040(4) 0.056(5) -0.002(3) 0.005(4) 0.010(3) C18 0.044(5) 0.056(4) 0.068(4) 0.008(3) 0.021(3) 0.003(3) C19 0.040(4) 0.055(4) 0.050(4) 0.013(3) 0.013(3) 0.009(3) C20 0.040(4) 0.058(4) 0.065(4) 0.014(4) 0.016(3) 0.014(3) C21 0.051(4) 0.037(4) 0.069(5) 0.017(3) 0.011(4) 0.007(3) C22 0.041(4) 0.034(4) 0.058(5) 0.013(3) 0.012(3) 0.007(3) C23 0.057(4) 0.047(4) 0.054(5) 0.002(3) 0.005(3) 0.006(3) C24 0.059(5) 0.055(5) 0.068(5) -0.011(4) 0.009(4) 0.000(4) C25 0.057(5) 0.047(4) 0.095(7) -0.001(5) 0.012(4) 0.012(4) C26 0.066(5) 0.049(5) 0.085(6) 0.014(4) 0.005(4) 0.017(4) C27 0.062(5) 0.057(5) 0.058(5) 0.018(4) 0.002(3) 0.023(3) C28 0.136(8) 0.076(6) 0.045(5) 0.015(4) -0.010(5) 0.038(5) C29 0.124(8) 0.092(6) 0.044(4) 0.003(4) -0.026(5) 0.046(6) C30 0.090(6) 0.089(6) 0.044(4) 0.000(4) -0.007(4) 0.042(4) C31 0.053(4) 0.062(5) 0.056(5) -0.014(4) -0.003(3) 0.018(4) C32 0.049(4) 0.043(4) 0.058(4) -0.003(3) 0.002(3) 0.018(3) C33 0.052(5) 0.055(5) 0.084(5) -0.003(4) -0.007(4) 0.017(4) C34 0.063(5) 0.045(4) 0.126(8) 0.004(5) 0.003(5) 0.010(4) C35 0.085(6) 0.052(5) 0.096(6) 0.024(4) -0.006(5) 0.013(4) C36 0.069(5) 0.041(4) 0.070(5) 0.014(4) -0.010(4) 0.010(4) C37 0.053(4) 0.044(4) 0.055(4) 0.005(4) 0.006(3) 0.016(3) C38 0.035(4) 0.058(4) 0.057(4) 0.011(3) 0.000(3) 0.003(3) C39 0.046(4) 0.062(4) 0.043(4) 0.007(3) 0.009(3) 0.018(3) C40 0.045(5) 0.048(4) 0.060(4) 0.004(3) 0.006(3) 0.016(3) O41 0.076(4) 0.152(6) 0.133(6) -0.034(5) -0.010(4) 0.051(4) O43 0.055(5) 0.075(5) 0.079(5) 0.019(4) 0.009(4) 0.011(3) O44 0.080(11) 0.083(11) 0.041(9) 0.012(8) 0.028(9) -0.003(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N3 Ni2 N4 99.2(2) N3 Ni2 O6 169.3(2) N4 Ni2 O6 88.2(2) N3 Ni2 O5 88.3(2) N4 Ni2 O5 170.2(2) O6 Ni2 O5 83.59(16) N3 Ni2 O4 95.69(19) N4 Ni2 O4 94.44(19) O6 Ni2 O4 75.84(17) O5 Ni2 O4 78.50(16) N3 Ni2 Cl2 94.75(16) N4 Ni2 Cl2 93.65(17) O6 Ni2 Cl2 92.55(13) O5 Ni2 Cl2 91.94(12) O4 Ni2 Cl2 165.60(12) N1 Ni1 N2 98.7(2) N1 Ni1 O2 88.6(2) N2 Ni1 O2 169.50(19) N1 Ni1 O3 167.71(19) N2 Ni1 O3 88.39(19) O2 Ni1 O3 83.19(16) N1 Ni1 O1 93.99(19) N2 Ni1 O1 94.36(18) O2 Ni1 O1 77.48(16) O3 Ni1 O1 75.37(17) N1 Ni1 Cl1 96.07(16) N2 Ni1 Cl1 95.33(15) O2 Ni1 Cl1 91.40(13) O3 Ni1 Cl1 93.23(13) O1 Ni1 Cl1 164.81(11) C37 O6 C40 116.9(4) C37 O6 Ni2 124.1(4) C40 O6 Ni2 114.1(3) C22 O5 C38 116.1(4) C22 O5 Ni2 123.7(4) C38 O5 Ni2 113.5(3) C27 N3 C28 115.9(6) C27 N3 Ni2 124.5(4) C28 N3 Ni2 119.5(5) C11 N2 C10 116.7(5) C11 N2 Ni1 123.3(4) C10 N2 Ni1 119.9(4) C17 O3 C20 115.6(4) C17 O3 Ni1 123.9(3) C20 O3 Ni1 114.1(4) C2 O2 C18 116.3(4) C2 O2 Ni1 123.1(4) C18 O2 Ni1 114.7(3) C31 N4 C30 116.4(6) C31 N4 Ni2 123.1(5) C30 N4 Ni2 120.1(5) C39 O4 Ni2 100.6(3) C7 N1 C8 115.7(5) C7 N1 Ni1 124.0(4) C8 N1 Ni1 120.1(4) C19 O1 Ni1 101.1(3) C2 C1 C6 117.4(6) C2 C1 C7 125.6(6) C6 C1 C7 117.0(7) C3 C2 C1 122.0(6) C3 C2 O2 119.0(6) C1 C2 O2 119.0(6) C2 C3 C4 119.3(7) C5 C4 C3 119.6(7) C4 C5 C6 120.6(7) C5 C6 C1 121.1(7) N1 C7 C1 127.2(6) N1 C8 C9 113.0(6) O44 C9 O43 89.2(9) O44 C9 C10 115.7(9) O43 C9 C10 108.5(7) O44 C9 C8 109.1(9) O43 C9 C8 114.9(7) C10 C9 C8 116.5(7) N2 C10 C9 114.6(5) N2 C11 C12 129.2(6) C17 C12 C13 116.5(6) C17 C12 C11 125.5(6) C13 C12 C11 117.9(6) C14 C13 C12 122.2(7) C13 C14 C15 119.9(7) C14 C15 C16 120.3(7) C17 C16 C15 118.7(7) C16 C17 O3 118.6(6) C16 C17 C12 122.4(6) O3 C17 C12 119.0(6) O2 C18 C19 107.7(5) O1 C19 C20 105.7(5) O1 C19 C18 108.7(5) C20 C19 C18 114.4(6) O3 C20 C19 107.3(5) C22 C21 C26 116.5(7) C22 C21 C27 126.9(6) C26 C21 C27 116.5(7) C23 C22 C21 122.4(6) C23 C22 O5 119.1(6) C21 C22 O5 118.5(6) C22 C23 C24 119.7(7) C25 C24 C23 118.9(7) C26 C25 C24 121.1(7) C25 C26 C21 121.3(7) N3 C27 C21 127.0(6) N3 C28 C29 110.8(6) O41 C29 C30 110.8(7) O41 C29 C28 116.8(7) C30 C29 C28 110.7(8) N4 C30 C29 111.6(6) N4 C31 C32 128.5(6) C33 C32 C37 117.7(6) C33 C32 C31 116.6(6) C37 C32 C31 125.6(6) C32 C33 C34 121.1(7) C35 C34 C33 119.5(7) C36 C35 C34 120.6(7) C37 C36 C35 119.0(7) C36 C37 O6 119.6(6) C36 C37 C32 122.0(6) O6 C37 C32 118.3(5) O5 C38 C39 106.7(5) O4 C39 C40 106.4(5) O4 C39 C38 110.3(5) C40 C39 C38 113.6(5) O6 C40 C39 106.6(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ni2 N3 1.990(5) Ni2 N4 2.021(6) Ni2 O6 2.069(4) Ni2 O5 2.073(4) Ni2 O4 2.118(4) Ni2 Cl2 2.3448(19) Ni1 N1 1.994(5) Ni1 N2 2.008(5) Ni1 O2 2.069(4) Ni1 O3 2.091(4) Ni1 O1 2.139(4) Ni1 Cl1 2.327(2) O6 C37 1.388(8) O6 C40 1.451(8) O5 C22 1.397(7) O5 C38 1.459(7) N3 C27 1.284(8) N3 C28 1.471(9) N2 C11 1.271(8) N2 C10 1.470(8) O3 C17 1.394(7) O3 C20 1.462(8) O2 C2 1.390(8) O2 C18 1.446(8) N4 C31 1.266(9) N4 C30 1.461(9) O4 C39 1.435(8) N1 C7 1.274(8) N1 C8 1.460(8) O1 C19 1.461(7) C1 C2 1.383(10) C1 C6 1.393(10) C1 C7 1.478(10) C2 C3 1.366(9) C3 C4 1.399(11) C4 C5 1.361(12) C5 C6 1.371(11) C8 C9 1.499(10) C9 O44 1.315(16) C9 O43 1.365(10) C9 C10 1.483(10) C11 C12 1.456(10) C12 C17 1.394(9) C12 C13 1.396(9) C13 C14 1.362(10) C14 C15 1.371(11) C15 C16 1.398(10) C16 C17 1.369(9) C18 C19 1.498(10) C19 C20 1.483(9) C21 C22 1.373(9) C21 C26 1.408(10) C21 C27 1.450(10) C22 C23 1.361(9) C23 C24 1.393(10) C24 C25 1.362(11) C25 C26 1.353(11) C28 C29 1.565(13) C29 O41 1.394(12) C29 C30 1.548(12) C31 C32 1.458(10) C32 C33 1.370(10) C32 C37 1.404(9) C33 C34 1.388(11) C34 C35 1.384(12) C35 C36 1.374(10) C36 C37 1.368(10) C38 C39 1.499(9) C39 C40 1.496(9)