#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008241.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008241 loop_ _publ_author_name 'Kani, Yoshiyuki' 'Tsuchimoto, Masanobu' 'Ohba, Shigeru' 'Matsushima, Hideaki' 'Noguchi, Masakazu' 'Tokii, Tadashi' _publ_section_title ; A dimeric copper(II) bis(4-chlorophenoxy)acetate adduct with dimethylformamide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 316 _journal_page_last 318 _journal_paper_doi 10.1107/S0108270198014899 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Cu2 (C14 H9 Cl2 O4)4 (C3 H7 N1 O1)2]' _chemical_formula_moiety 'C62 H50 Cl8 Cu2 N2 O18' _chemical_formula_sum 'C62 H50 Cl8 Cu2 N2 O18' _chemical_formula_weight 1521.8 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 96.24(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.115(3) _cell_length_b 10.757(4) _cell_length_c 30.986(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 297 _cell_measurement_theta_max 15.0 _cell_measurement_theta_min 14.8 _cell_volume 3351.5(17) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation/Rigaku Corporation, 1998)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution TEXSAN _diffrn_ambient_temperature 297 _diffrn_measurement_device_type 'Rigaku AFC-5R' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_av_sigmaI/netI 0.082 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 10267 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_min 2.01 _diffrn_standards_decay_% none _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.024 _exptl_absorpt_correction_T_max 0.736 _exptl_absorpt_correction_T_min 0.616 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1548 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.46 _refine_diff_density_min -0.40 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.795 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 415 _refine_ls_number_reflns 6184 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.065 _refine_ls_R_factor_gt 0.059 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.062 _reflns_number_gt 6184 _reflns_number_total 9762 _reflns_threshold_expression I>1.5\s(I) _cod_data_source_file da1053.cif _cod_data_source_block I _cod_original_cell_volume 3351.0(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2008241 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 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 0.36827(4) 0.48007(4) 0.497020(10) 0.03540(10) Uani . 1.00 . . Cu Cl1 0.1819(2) 0.82500(10) 0.25105(5) 0.1046(6) Uani . 1.00 . . Cl Cl2 0.6036(2) -0.0150(2) 0.22262(6) 0.1321(8) Uani . 1.00 . . Cl Cl3 0.9362(2) -0.30840(10) 0.64114(6) 0.1098(6) Uani . 1.00 . . Cl Cl4 0.11430(10) 0.1423(2) 0.68128(5) 0.0946(5) Uani . 1.00 . . Cl O1 0.3861(3) 0.4337(3) 0.43707(8) 0.0500(8) Uani . 1.00 . . O O2 0.6050(3) 0.4649(3) 0.44213(9) 0.0586(9) Uani . 1.00 . . O O3 0.5392(3) 0.4711(3) 0.34847(9) 0.0577(9) Uani . 1.00 . . O O4 0.5880(3) 0.2832(3) 0.38010(8) 0.0557(9) Uani . 1.00 . . O O5 0.4267(3) 0.3096(2) 0.51435(9) 0.0479(8) Uani . 1.00 . . O O6 0.6451(3) 0.3448(2) 0.52166(10) 0.0555(9) Uani . 1.00 . . O O7 0.6654(3) 0.1435(2) 0.57332(9) 0.0516(8) Uani . 1.00 . . O O8 0.4584(3) 0.0729(2) 0.54211(8) 0.0459(7) Uani . 1.00 . . O O9 0.1680(3) 0.4244(3) 0.49790(10) 0.0596(9) Uani . 1.00 . . O N1 0.0213(4) 0.3395(5) 0.5409(2) 0.090(2) Uani . 1.00 . . N C1 0.4971(4) 0.4313(3) 0.42300(10) 0.0440(10) Uani . 1.00 . . C C2 0.4968(4) 0.3795(4) 0.37690(10) 0.0480(10) Uani . 1.00 . . C C3 0.4450(4) 0.5464(4) 0.32560(10) 0.0490(10) Uani . 1.00 . . C C4 0.3212(5) 0.5714(4) 0.33800(10) 0.0580(10) Uani . 1.00 . . C C5 0.2378(5) 0.6548(4) 0.3141(2) 0.0640(10) Uani . 1.00 . . C C6 0.2806(5) 0.7131(4) 0.27840(10) 0.0640(10) Uani . 1.00 . . C C7 0.4036(6) 0.6852(5) 0.26580(10) 0.072(2) Uani . 1.00 . . C C8 0.4864(5) 0.5998(4) 0.28890(10) 0.0630(10) Uani . 1.00 . . C C9 0.5886(4) 0.2133(4) 0.34170(10) 0.0480(10) Uani . 1.00 . . C C10 0.6851(5) 0.2367(4) 0.3158(2) 0.067(2) Uani . 1.00 . . C C11 0.6896(6) 0.1659(5) 0.2783(2) 0.081(2) Uani . 1.00 . . C C12 0.5973(6) 0.0725(5) 0.2695(2) 0.074(2) Uani . 1.00 . . C C13 0.5012(6) 0.0491(4) 0.2961(2) 0.075(2) Uani . 1.00 . . C C14 0.4970(5) 0.1201(4) 0.33340(10) 0.0630(10) Uani . 1.00 . . C C15 0.5437(4) 0.2792(3) 0.52350(10) 0.0400(10) Uani . 1.00 . . C C16 0.5725(4) 0.1428(3) 0.53660(10) 0.0440(10) Uani . 1.00 . . C C17 0.7250(4) 0.0311(4) 0.58640(10) 0.0450(10) Uani . 1.00 . . C C18 0.7221(4) -0.0749(4) 0.56180(10) 0.0530(10) Uani . 1.00 . . C C19 0.7906(5) -0.1794(4) 0.5786(2) 0.0600(10) Uani . 1.00 . . C C20 0.8553(4) -0.1764(4) 0.6189(2) 0.0600(10) Uani . 1.00 . . C C21 0.8574(5) -0.0702(5) 0.6444(2) 0.068(2) Uani . 1.00 . . C C22 0.7923(5) 0.0342(4) 0.62790(10) 0.0550(10) Uani . 1.00 . . C C23 0.3822(4) 0.0976(3) 0.57570(10) 0.0430(10) Uani . 1.00 . . C C24 0.2805(5) 0.0148(4) 0.5791(2) 0.0650(10) Uani . 1.00 . . C C25 0.1961(5) 0.0276(5) 0.6110(2) 0.074(2) Uani . 1.00 . . C C26 0.2160(5) 0.1253(5) 0.63960(10) 0.0630(10) Uani . 1.00 . . C C27 0.3169(5) 0.2079(5) 0.63660(10) 0.067(2) Uani . 1.00 . . C C28 0.4007(5) 0.1943(4) 0.60440(10) 0.0630(10) Uani . 1.00 . . C C29 0.1187(5) 0.4144(6) 0.5331(2) 0.081(2) Uani . 1.00 . . C C30 -0.0317(7) 0.2556(7) 0.5081(3) 0.171(4) Uani . 1.00 . . C C31 -0.0368(7) 0.3428(9) 0.5818(3) 0.149(3) Uani . 1.00 . . C H2 0.4068 0.3497 0.3654 0.0588 Uiso . 1.00 . . H H4 0.2911 0.5299 0.3633 0.0692 Uiso . 1.00 . . H H5 0.1484 0.6721 0.3225 0.0769 Uiso . 1.00 . . H H7 0.4360 0.7262 0.2406 0.0813 Uiso . 1.00 . . H H8 0.5727 0.5763 0.2793 0.0756 Uiso . 1.00 . . H H10 0.7509 0.3005 0.3236 0.0790 Uiso . 1.00 . . H H11 0.7562 0.1853 0.2581 0.0922 Uiso . 1.00 . . H H13 0.4364 -0.0160 0.2885 0.0910 Uiso . 1.00 . . H H14 0.4308 0.1041 0.3534 0.0734 Uiso . 1.00 . . H H16 0.6164 0.1040 0.5131 0.0548 Uiso . 1.00 . . H H18 0.6723 -0.0749 0.5327 0.0619 Uiso . 1.00 . . H H19 0.7902 -0.2556 0.5607 0.0691 Uiso . 1.00 . . H H21 0.9039 -0.0697 0.6743 0.0790 Uiso . 1.00 . . H H22 0.7921 0.1118 0.6455 0.0654 Uiso . 1.00 . . H H24 0.2687 -0.0549 0.5586 0.0760 Uiso . 1.00 . . H H25 0.1232 -0.0311 0.6133 0.0882 Uiso . 1.00 . . H H27 0.3296 0.2751 0.6577 0.0783 Uiso . 1.00 . . H H28 0.4740 0.2536 0.6024 0.0759 Uiso . 1.00 . . H H29 0.1571 0.4655 0.5576 0.0959 Uiso . 1.00 . . H H30A -0.1020 0.2080 0.5170 0.1844 Uiso . 1.00 . . H H30B -0.0657 0.3045 0.4823 0.1844 Uiso . 1.00 . . H H30C 0.0377 0.2027 0.4996 0.1844 Uiso . 1.00 . . H H31A -0.0763 0.4217 0.5866 0.1568 Uiso . 1.00 . . H H31B -0.1086 0.2796 0.5815 0.1568 Uiso . 1.00 . . H H31C 0.0275 0.3227 0.6060 0.1568 Uiso . 1.00 . . H 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 Cu1 0.0370(2) 0.0316(2) 0.0383(2) -0.0036(2) 0.0075(2) 0.0006(2) Cl1 0.1370(10) 0.0751(10) 0.0920(10) 0.0134(10) -0.0310(10) 0.0241(8) Cl2 0.166(2) 0.129(2) 0.1000(10) 0.0320(10) 0.0080(10) -0.0720(10) Cl3 0.1160(10) 0.0611(9) 0.1400(10) 0.0133(9) -0.0420(10) 0.0296(9) Cl4 0.0772(9) 0.1310(10) 0.0799(9) -0.0182(9) 0.0298(8) -0.0230(9) O1 0.055(2) 0.059(2) 0.0370(10) -0.0060(10) 0.0070(10) -0.0020(10) O2 0.059(2) 0.070(2) 0.049(2) -0.015(2) 0.0140(10) -0.023(2) O3 0.066(2) 0.057(2) 0.052(2) -0.001(2) 0.0150(10) 0.0050(10) O4 0.076(2) 0.049(2) 0.042(2) 0.013(2) 0.0050(10) -0.0060(10) O5 0.047(2) 0.040(2) 0.056(2) -0.0020(10) 0.0020(10) 0.0090(10) O6 0.049(2) 0.0350(10) 0.083(2) 0.0000(10) 0.010(2) 0.0090(10) O7 0.061(2) 0.0360(10) 0.055(2) -0.0030(10) -0.0060(10) -0.0020(10) O8 0.057(2) 0.0350(10) 0.0460(10) -0.0080(10) 0.0040(10) 0.0000(10) O9 0.043(2) 0.062(2) 0.075(2) -0.0050(10) 0.012(2) -0.001(2) N1 0.057(3) 0.090(3) 0.127(4) 0.004(3) 0.033(3) 0.037(3) C1 0.061(3) 0.030(2) 0.042(2) -0.003(2) 0.006(2) 0.002(2) C2 0.058(3) 0.042(2) 0.045(2) 0.000(2) 0.011(2) -0.004(2) C3 0.066(3) 0.040(2) 0.039(2) -0.003(2) 0.002(2) -0.005(2) C4 0.078(3) 0.051(2) 0.046(2) -0.002(2) 0.009(2) 0.004(2) C5 0.071(3) 0.059(3) 0.061(3) 0.002(3) 0.004(2) -0.005(2) C6 0.086(4) 0.051(3) 0.051(3) -0.003(3) -0.010(3) 0.000(2) C7 0.108(4) 0.067(3) 0.039(2) -0.022(3) 0.001(3) 0.007(2) C8 0.078(3) 0.062(3) 0.049(2) -0.015(3) 0.006(2) 0.000(2) C9 0.062(3) 0.042(2) 0.042(2) 0.008(2) 0.007(2) -0.002(2) C10 0.069(3) 0.062(3) 0.074(3) -0.012(3) 0.025(3) -0.015(3) C11 0.086(4) 0.091(4) 0.072(3) 0.003(3) 0.037(3) -0.018(3) C12 0.091(4) 0.066(3) 0.062(3) 0.017(3) 0.003(3) -0.028(3) C13 0.082(4) 0.056(3) 0.087(4) -0.006(3) 0.006(3) -0.023(3) C14 0.070(3) 0.056(3) 0.064(3) -0.007(2) 0.016(2) -0.005(2) C15 0.050(2) 0.033(2) 0.037(2) -0.002(2) 0.008(2) 0.000(2) C16 0.049(2) 0.035(2) 0.049(2) -0.003(2) 0.003(2) 0.000(2) C17 0.045(2) 0.036(2) 0.052(2) -0.005(2) 0.000(2) 0.008(2) C18 0.064(3) 0.043(2) 0.050(2) -0.004(2) -0.008(2) -0.002(2) C19 0.062(3) 0.039(2) 0.076(3) -0.002(2) -0.003(3) -0.002(2) C20 0.053(3) 0.047(3) 0.077(3) -0.002(2) -0.008(2) 0.017(2) C21 0.073(3) 0.062(3) 0.063(3) -0.012(3) -0.014(3) 0.009(2) C22 0.065(3) 0.047(2) 0.051(2) -0.007(2) -0.004(2) 0.005(2) C23 0.050(2) 0.041(2) 0.039(2) -0.006(2) 0.000(2) 0.000(2) C24 0.065(3) 0.056(3) 0.076(3) -0.016(2) 0.011(2) -0.019(2) C25 0.064(3) 0.076(3) 0.086(3) -0.025(3) 0.022(3) -0.014(3) C26 0.058(3) 0.079(3) 0.053(3) -0.004(3) 0.009(2) -0.009(2) C27 0.081(3) 0.071(3) 0.047(2) -0.020(3) 0.007(2) -0.019(2) C28 0.071(3) 0.056(3) 0.064(3) -0.022(2) 0.014(2) -0.011(2) C29 0.051(3) 0.096(4) 0.094(4) -0.009(3) 0.005(3) 0.023(3) C30 0.101(6) 0.111(6) 0.310(10) -0.043(5) 0.069(7) -0.109(7) C31 0.092(5) 0.224(9) 0.138(6) -0.009(6) 0.042(5) 0.090(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_source Cu Cu 0.320 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C C 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl Cl 0.148 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 2 -2 -1 2 -1 -2 2 -2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cu1 Cu1 O1 3_666 . 84.99(8) no Cu1 Cu1 O2 3_666 3_666 81.62(9) no Cu1 Cu1 O5 3_666 . 82.22(8) no Cu1 Cu1 O6 3_666 3_666 84.46(8) no Cu1 Cu1 O9 3_666 . 171.42(9) no O1 Cu1 O2 . 3_666 166.60(10) yes O1 Cu1 O5 . . 88.00(10) no O1 Cu1 O6 . 3_666 88.60(10) no O1 Cu1 O9 . . 97.30(10) no O2 Cu1 O5 3_666 . 90.70(10) no O2 Cu1 O6 3_666 3_666 89.50(10) no O2 Cu1 O9 3_666 . 96.00(10) no O5 Cu1 O6 . 3_666 166.50(10) yes O5 Cu1 O9 . . 89.60(10) no O6 Cu1 O9 3_666 . 103.80(10) no Cu1 O1 C1 . . 121.1(3) yes Cu1 O2 C1 3_666 . 124.6(3) yes C2 O3 C3 . . 119.0(3) no C2 O4 C9 . . 113.7(3) no Cu1 O5 C15 . . 124.0(2) yes Cu1 O6 C15 3_666 . 121.5(3) yes C16 O7 C17 . . 117.7(3) no C16 O8 C23 . . 121.3(3) no Cu1 O9 C29 . . 120.5(3) yes C29 N1 C30 . . 119.3(6) no C29 N1 C31 . . 121.8(6) no C30 N1 C31 . . 118.8(6) no O1 C1 O2 . . 127.4(4) yes O1 C1 C2 . . 115.0(4) no O2 C1 C2 . . 117.6(4) no O3 C2 O4 . . 108.7(3) no O3 C2 C1 . . 110.8(3) no O3 C2 H2 . . 109.3(3) no O4 C2 C1 . . 105.7(3) no O4 C2 H2 . . 111.3(3) no C1 C2 H2 . . 111.0(4) no O3 C3 C4 . . 124.7(4) no O3 C3 C8 . . 114.3(4) no C4 C3 C8 . . 121.0(4) no C3 C4 C5 . . 119.8(4) no C3 C4 H4 . . 120.4(4) no C5 C4 H4 . . 119.8(5) no C4 C5 C6 . . 119.7(5) no C4 C5 H5 . . 120.2(5) no C6 C5 H5 . . 120.1(5) no Cl1 C6 C5 . . 119.7(4) no Cl1 C6 C7 . . 120.3(4) no C5 C6 C7 . . 120.0(5) no C6 C7 C8 . . 120.6(4) no C6 C7 H7 . . 121.2(6) no C8 C7 H7 . . 118.2(6) no C3 C8 C7 . . 118.8(5) no C3 C8 H8 . . 120.1(5) no C7 C8 H8 . . 121.1(5) no O4 C9 C10 . . 118.2(4) no O4 C9 C14 . . 119.0(4) no C10 C9 C14 . . 122.7(4) no C9 C10 C11 . . 119.0(4) no C9 C10 H10 . . 120.1(4) no C11 C10 H10 . . 120.9(5) no C10 C11 C12 . . 118.7(5) no C10 C11 H11 . . 119.8(6) no C12 C11 H11 . . 121.5(5) no Cl2 C12 C11 . . 118.3(4) no Cl2 C12 C13 . . 119.8(4) no C11 C12 C13 . . 121.8(4) no C12 C13 C14 . . 119.3(5) no C12 C13 H13 . . 119.6(5) no C14 C13 H13 . . 121.1(6) no C9 C14 C13 . . 118.5(4) no C9 C14 H14 . . 120.3(4) no C13 C14 H14 . . 121.1(5) no O5 C15 O6 . . 127.7(3) yes O5 C15 C16 . . 117.6(3) no O6 C15 C16 . . 114.7(3) no O7 C16 O8 . . 113.2(3) no O7 C16 C15 . . 107.5(3) no O7 C16 H16 . . 106.7(3) no O8 C16 C15 . . 114.1(3) no O8 C16 H16 . . 107.8(3) no C15 C16 H16 . . 107.2(3) no O7 C17 C18 . . 125.5(3) no O7 C17 C22 . . 113.7(4) no C18 C17 C22 . . 120.8(4) no C17 C18 C19 . . 119.1(4) no C17 C18 H18 . . 119.1(4) no C19 C18 H18 . . 121.8(4) no C18 C19 C20 . . 120.0(4) no C18 C19 H19 . . 119.2(4) no C20 C19 H19 . . 120.8(4) no Cl3 C20 C19 . . 120.5(4) no Cl3 C20 C21 . . 117.9(4) no C19 C20 C21 . . 121.6(4) no C20 C21 C22 . . 118.9(4) no C20 C21 H21 . . 120.9(5) no C22 C21 H21 . . 120.2(5) no C17 C22 C21 . . 119.5(4) no C17 C22 H22 . . 119.8(4) no C21 C22 H22 . . 120.7(4) no O8 C23 C24 . . 114.6(3) no O8 C23 C28 . . 125.9(4) no C24 C23 C28 . . 119.5(4) no C23 C24 C25 . . 121.1(4) no C23 C24 H24 . . 119.0(4) no C25 C24 H24 . . 119.9(4) no C24 C25 C26 . . 118.6(4) no C24 C25 H25 . . 121.1(5) no C26 C25 H25 . . 120.4(5) no Cl4 C26 C25 . . 120.0(4) no Cl4 C26 C27 . . 119.2(4) no C25 C26 C27 . . 120.9(4) no C26 C27 C28 . . 120.1(4) no C26 C27 H27 . . 118.9(5) no C28 C27 H27 . . 121.0(5) no C23 C28 C27 . . 119.8(4) no C23 C28 H28 . . 120.1(4) no C27 C28 H28 . . 120.1(4) no O9 C29 N1 . . 126.2(6) no O9 C29 H29 . . 117.6(5) no N1 C29 H29 . . 116.2(6) no N1 C30 H30A . . 111.9(8) no N1 C30 H30B . . 108.2(7) no N1 C30 H30C . . 109.9(7) no H30A C30 H30B . . 108.7(8) no H30A C30 H30C . . 110.9(8) no H30B C30 H30C . . 107.1(9) no N1 C31 H31A . . 111.9(6) no N1 C31 H31B . . 109.9(8) no N1 C31 H31C . . 111.7(6) no H31A C31 H31B . . 107.0(7) no H31A C31 H31C . . 109.5(9) no H31B C31 H31C . . 106.5(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 Cu1 . 3_666 2.6850(10) yes Cu1 O1 . . 1.951(3) yes Cu1 O2 . 3_666 1.967(3) yes Cu1 O5 . . 1.982(3) yes Cu1 O6 . 3_666 1.971(3) yes Cu1 O9 . . 2.115(3) yes Cl1 C6 . . 1.726(5) yes Cl2 C12 . . 1.738(4) yes Cl3 C20 . . 1.743(4) yes Cl4 C26 . . 1.747(5) yes O1 C1 . . 1.248(5) yes O2 C1 . . 1.238(5) yes O3 C2 . . 1.418(5) no O3 C3 . . 1.385(5) no O4 C2 . . 1.384(5) no O4 C9 . . 1.408(4) no O5 C15 . . 1.232(4) yes O6 C15 . . 1.251(4) yes O7 C16 . . 1.395(4) no O7 C17 . . 1.391(4) no O8 C16 . . 1.403(4) no O8 C23 . . 1.386(4) no O9 C29 . . 1.253(6) yes N1 C29 . . 1.315(6) no N1 C30 . . 1.421(9) no N1 C31 . . 1.455(8) no C1 C2 . . 1.535(5) no C2 H2 . . 0.993 no C3 C4 . . 1.375(6) no C3 C8 . . 1.379(6) no C4 C5 . . 1.389(6) no C4 H4 . . 0.979 no C5 C6 . . 1.381(6) no C5 H5 . . 0.985 no C6 C7 . . 1.377(7) no C7 C8 . . 1.390(7) no C7 H7 . . 0.983 no C8 H8 . . 0.985 no C9 C10 . . 1.354(6) no C9 C14 . . 1.371(6) no C10 C11 . . 1.394(6) no C10 H10 . . 0.968 no C11 C12 . . 1.378(7) no C11 H11 . . 0.989 no C12 C13 . . 1.365(7) no C13 C14 . . 1.388(6) no C13 H13 . . 0.971 no C14 H14 . . 0.977 no C15 C16 . . 1.542(5) no C16 H16 . . 0.986 no C17 C18 . . 1.370(6) no C17 C22 . . 1.390(5) no C18 C19 . . 1.390(6) no C18 H18 . . 0.986 no C19 C20 . . 1.346(6) no C19 H19 . . 0.990 no C20 C21 . . 1.388(6) no C21 C22 . . 1.373(6) no C21 H21 . . 0.990 no C22 H22 . . 0.997 no C23 C24 . . 1.374(6) no C23 C28 . . 1.369(5) no C24 C25 . . 1.382(6) no C24 H24 . . 0.982 no C25 C26 . . 1.374(6) no C25 H25 . . 0.979 no C26 C27 . . 1.364(6) no C27 C28 . . 1.385(6) no C27 H27 . . 0.975 no C28 H28 . . 0.985 no C29 H29 . . 0.983 no C30 H30A . . 0.941 no C30 H30B . . 0.987 no C30 H30C . . 0.962 no C31 H31A . . 0.956 no C31 H31B . . 0.994 no C31 H31C . . 0.963 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Cu1 Cu1 2.6850(10) 3_666 Cl1 C3 3.508(4) 2_555 Cl1 C8 3.566(5) 2_555 Cl2 Cl3 3.452(2) 4_444 Cl4 C21 3.554(5) 1_455 O1 C19 3.275(5) 3_656 O6 C30 3.476(8) 1_655 O6 C31 3.538(8) 1_655 O8 O8 3.234(5) 3_656 O8 C16 3.357(4) 3_656 O8 C18 3.525(5) 3_656 O9 N1 3.325(5) 3_566 O9 C29 3.425(6) 3_566 O9 C19 3.599(5) 3_656 C9 C25 3.593(7) 3_656 C29 C29 3.510(10) 3_566 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C29 H29 O2 3_666 0.983 2.518 3.101(6) 117.8