#------------------------------------------------------------------------------ #$Date: 2017-04-21 05:23:09 +0300 (Fri, 21 Apr 2017) $ #$Revision: 195645 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042737.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_7042737 loop_ _publ_author_name 'Song, You' 'Yang, Li' 'Li, Jing' 'Pu, Tian-Cheng' 'Kong, Ming' _publ_section_title ; Metal-ion induced ferromagnetic polarization in mixed-spin system ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT00753A _journal_year 2017 _chemical_formula_sum 'C48 H45 Cl Cu3 O24 Zn' _chemical_formula_weight 1297.28 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-03-28 deposited with the CCDC. 2017-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 12.896(8) _cell_length_b 12.896(8) _cell_length_c 53.12(3) _cell_measurement_reflns_used 4044 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.024 _cell_measurement_theta_min 1.978 _cell_volume 7651(8) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_unetI/netI 0.0545 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 70 _diffrn_reflns_limit_l_min -64 _diffrn_reflns_number 22146 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.024 _diffrn_reflns_theta_min 1.978 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.838 _exptl_absorpt_correction_T_max 0.729 _exptl_absorpt_correction_T_min 0.632 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.689 _exptl_crystal_density_method 'not measured' _exptl_crystal_description bulk _exptl_crystal_F_000 3954 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.677 _refine_diff_density_min -0.690 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 234 _refine_ls_number_reflns 4044 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0888 _refine_ls_R_factor_gt 0.0521 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.7590P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1427 _refine_ls_wR_factor_ref 0.1636 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2607 _reflns_number_total 4044 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00753a2.cif _cod_data_source_block 1 _cod_original_cell_volume 7651(10) _cod_database_code 7042737 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.710 _shelx_estimated_absorpt_t_max 0.745 _shelx_res_file ; TITL mo_20150620Y1_0m_a.res in R-3 1.res created by SHELXL-2016/6 at 21:24:12 on 28-Mar-2017 CELL 0.71073 12.8955 12.8955 53.1242 90 90 120 ZERR 6 0.0077 0.0077 0.0316 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H Cl Cu O Zn UNIT 288 270 6 18 144 6 L.S. 20 PLAN -1 TEMP 20 BOND $H HTAB SIZE 0.2*0.18*0.17 fmap 2 acta OMIT 0 3 9 OMIT 0 3 18 OMIT 1 4 18 OMIT -1 5 9 OMIT 1 7 6 OMIT 1 4 9 OMIT 0 3 33 OMIT -3 3 27 OMIT -5 4 3 OMIT 0 3 3 OMIT 2 3 8 OMIT -7 8 30 OMIT -7 5 15 OMIT 0 6 3 OMIT -9 6 21 OMIT -7 5 36 OMIT -4 5 3 OMIT 0 3 15 OMIT -1 1 1 OMIT -2 7 21 OMIT -7 8 9 OMIT -1 5 0 OMIT -7 6 26 OMIT -6 9 12 OMIT -5 3 7 OMIT 1 4 15 OMIT -7 5 33 OMIT -4 5 39 OMIT -3 9 21 OMIT -1 2 6 OMIT -4 5 24 OMIT -3 3 24 OMIT -2 3 25 OMIT -8 7 9 REM REM REM WGHT 0.095100 0.759000 FVAR 0.14950 ZN1 6 0.333333 0.666667 0.518570 10.33333 0.05093 0.05093 = 0.03129 0.00000 0.00000 0.02546 CU1 4 0.442758 0.614054 0.571136 11.00000 0.04815 0.05216 = 0.03568 0.01104 0.00588 0.02794 O1 5 0.333333 0.666667 0.584122 10.33333 0.04946 0.04946 = 0.03063 0.00000 0.00000 0.02473 AFIX 13 H1 2 0.333330 0.666668 0.602569 10.33333 -1.20000 AFIX 0 O2 5 0.631507 0.769816 0.578828 11.00000 0.05330 0.08091 = 0.04444 0.01229 -0.00807 0.02377 O3 5 0.480448 0.728135 0.542230 11.00000 0.04205 0.05304 = 0.03972 0.01224 -0.00006 0.02107 O4 5 0.442956 0.810784 0.495371 11.00000 0.06993 0.07113 = 0.04687 0.01794 -0.00558 0.03079 O5 5 0.504840 0.528134 0.551989 11.00000 0.06677 0.08096 = 0.04527 0.01104 0.01273 0.04844 O6 5 0.415779 0.520764 0.600389 11.00000 0.07871 0.06485 = 0.04364 0.01746 0.01397 0.04360 O7 5 0.358679 0.417668 0.643750 11.00000 0.10488 0.10465 = 0.04735 0.03024 0.02106 0.06485 C1 1 0.702763 0.794904 0.601064 11.00000 0.08522 0.11328 = 0.05677 0.01379 -0.02388 0.03477 AFIX 137 H1A 2 0.652893 0.748397 0.614820 11.00000 -1.50000 H1B 2 0.739177 0.878536 0.605030 11.00000 -1.50000 H1C 2 0.764030 0.774611 0.598261 11.00000 -1.50000 AFIX 0 C2 1 0.675074 0.845462 0.558670 11.00000 0.04652 0.05411 = 0.04441 0.00255 -0.00221 0.02774 C3 1 0.789620 0.941382 0.556829 11.00000 0.05438 0.06988 = 0.06390 0.00007 -0.00891 0.02817 AFIX 43 H3 2 0.843696 0.957439 0.569872 11.00000 -1.20000 AFIX 0 C4 1 0.824794 1.013620 0.535898 11.00000 0.05154 0.06355 = 0.08876 0.01647 0.00494 0.01592 AFIX 43 H4 2 0.902845 1.077299 0.534701 11.00000 -1.20000 AFIX 0 C5 1 0.745738 0.992245 0.516913 11.00000 0.06902 0.05081 = 0.06096 0.01882 0.01467 0.02005 AFIX 43 H5 2 0.769935 1.042272 0.502919 11.00000 -1.20000 AFIX 0 C6 1 0.626106 0.893912 0.518236 11.00000 0.05068 0.04505 = 0.04863 0.00854 0.00953 0.02481 C7 1 0.590563 0.819782 0.539280 11.00000 0.04388 0.04539 = 0.04098 0.00136 0.00346 0.02591 C8 1 0.547922 0.883650 0.498103 11.00000 0.07173 0.05546 = 0.05240 0.02179 0.00559 0.02966 AFIX 43 H8 2 0.582344 0.940590 0.485411 11.00000 -1.20000 AFIX 0 C9 1 0.502566 0.435583 0.559726 11.00000 0.05818 0.07752 = 0.05127 -0.00198 0.00239 0.04636 AFIX 43 H9 2 0.527328 0.397940 0.548241 11.00000 -1.20000 AFIX 0 C10 1 0.467706 0.380804 0.583396 11.00000 0.05889 0.05752 = 0.06016 0.01031 0.00547 0.03691 C11 1 0.478618 0.278391 0.588154 11.00000 0.12417 0.07812 = 0.10299 0.02529 0.03209 0.06985 AFIX 43 H11 2 0.502973 0.245487 0.575485 11.00000 -1.20000 AFIX 0 C12 1 0.452870 0.229311 0.611529 11.00000 0.17982 0.10456 = 0.12955 0.04683 0.05046 0.10908 AFIX 43 H12 2 0.461562 0.163129 0.614696 11.00000 -1.20000 AFIX 0 C13 1 0.414901 0.272975 0.630491 11.00000 0.13354 0.09857 = 0.08909 0.05412 0.03705 0.07550 AFIX 43 H13 2 0.400830 0.238040 0.646361 11.00000 -1.20000 AFIX 0 C14 1 0.397089 0.368147 0.626466 11.00000 0.07393 0.07800 = 0.05705 0.03216 0.01311 0.04064 C15 1 0.427639 0.427980 0.602445 11.00000 0.04400 0.05982 = 0.04974 0.01469 0.00120 0.02681 C16 1 0.321401 0.359929 0.667883 11.00000 0.14235 0.15268 = 0.06221 0.05077 0.02652 0.08732 AFIX 137 H16A 2 0.256067 0.279765 0.665650 11.00000 -1.50000 H16B 2 0.296101 0.403942 0.678327 11.00000 -1.50000 H16C 2 0.387169 0.357565 0.675769 11.00000 -1.50000 AFIX 0 CL1 3 1.000000 1.000000 0.633765 10.33333 0.07854 0.07854 = 0.07566 0.00000 0.00000 0.03927 O9 5 0.933562 0.887586 0.642326 11.00000 0.32633 0.12082 = 0.13189 0.06017 -0.00912 0.01367 O10 5 1.000000 1.000000 0.606396 10.33333 0.11444 0.11444 = 0.07642 0.00000 0.00000 0.05722 O8 5 0.333333 0.666667 0.635277 10.33333 0.19617 0.19617 = 0.07967 0.00000 0.00000 0.09808 AFIX 3 H8A 2 0.323480 0.708860 0.646227 10.33333 -1.50000 H8B 2 0.315860 0.599400 0.641647 10.33333 -1.50000 AFIX 0 HKLF 4 REM mo_20150620Y1_0m_a.res in R-3 REM R1 = 0.0521 for 2607 Fo > 4sig(Fo) and 0.0888 for all 4044 data REM 234 parameters refined using 0 restraints END WGHT 0.0951 0.7590 REM Instructions for potential hydrogen bonds HTAB O1 O8 HTAB C3 O10 EQIV $5 y, -x+y+1, -z+1 HTAB C8 O5_$5 EQIV $6 x-y+1, x, -z+1 HTAB C9 O4_$6 REM Highest difference peak 0.677, deepest hole -0.690, 1-sigma level 0.098 Q1 1 0.3333 0.6667 0.1483 10.33333 0.05 0.68 ; _shelx_res_checksum 65908 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Zn1 Zn 0.333333 0.666667 0.51857(2) 0.0444(2) Uani 1 3 d S T P Cu1 Cu 0.44276(4) 0.61405(4) 0.57114(2) 0.0441(2) Uani 1 1 d . . . O1 O 0.333333 0.666667 0.58412(8) 0.0432(10) Uani 1 3 d S T P H1 H 0.333330 0.666668 0.602569 0.052 Uiso 1 3 calc R U P O2 O 0.6315(3) 0.7698(3) 0.57883(5) 0.0639(9) Uani 1 1 d . . . O3 O 0.4804(2) 0.7281(3) 0.54223(5) 0.0461(7) Uani 1 1 d . . . O4 O 0.4430(3) 0.8108(3) 0.49537(6) 0.0646(9) Uani 1 1 d . . . O5 O 0.5048(3) 0.5281(3) 0.55199(5) 0.0592(8) Uani 1 1 d . . . O6 O 0.4158(3) 0.5208(3) 0.60039(6) 0.0590(8) Uani 1 1 d . . . O7 O 0.3587(4) 0.4177(4) 0.64375(6) 0.0801(11) Uani 1 1 d . . . C1 C 0.7028(6) 0.7949(6) 0.60106(10) 0.092(2) Uani 1 1 d . . . H1A H 0.652893 0.748397 0.614820 0.138 Uiso 1 1 calc R U . H1B H 0.739177 0.878536 0.605030 0.138 Uiso 1 1 calc R U . H1C H 0.764030 0.774611 0.598261 0.138 Uiso 1 1 calc R U . C2 C 0.6751(4) 0.8455(4) 0.55867(8) 0.0472(9) Uani 1 1 d . . . C3 C 0.7896(4) 0.9414(4) 0.55683(9) 0.0640(12) Uani 1 1 d . . . H3 H 0.843696 0.957439 0.569872 0.077 Uiso 1 1 calc R U . C4 C 0.8248(5) 1.0136(5) 0.53590(11) 0.0737(15) Uani 1 1 d . . . H4 H 0.902845 1.077299 0.534701 0.088 Uiso 1 1 calc R U . C5 C 0.7457(5) 0.9922(4) 0.51691(9) 0.0647(13) Uani 1 1 d . . . H5 H 0.769935 1.042272 0.502919 0.078 Uiso 1 1 calc R U . C6 C 0.6261(4) 0.8939(4) 0.51824(8) 0.0477(9) Uani 1 1 d . . . C7 C 0.5906(3) 0.8198(3) 0.53928(7) 0.0418(9) Uani 1 1 d . . . C8 C 0.5479(5) 0.8836(4) 0.49810(9) 0.0608(12) Uani 1 1 d . . . H8 H 0.582344 0.940590 0.485411 0.073 Uiso 1 1 calc R U . C9 C 0.5026(4) 0.4356(5) 0.55973(8) 0.0568(11) Uani 1 1 d . . . H9 H 0.527328 0.397940 0.548241 0.068 Uiso 1 1 calc R U . C10 C 0.4677(4) 0.3808(4) 0.58340(9) 0.0554(11) Uani 1 1 d . . . C11 C 0.4786(6) 0.2784(5) 0.58815(14) 0.093(2) Uani 1 1 d . . . H11 H 0.502973 0.245487 0.575485 0.112 Uiso 1 1 calc R U . C12 C 0.4529(8) 0.2293(6) 0.61153(16) 0.121(3) Uani 1 1 d . . . H12 H 0.461562 0.163129 0.614696 0.145 Uiso 1 1 calc R U . C13 C 0.4149(6) 0.2730(6) 0.63049(12) 0.099(2) Uani 1 1 d . . . H13 H 0.400830 0.238040 0.646361 0.119 Uiso 1 1 calc R U . C14 C 0.3971(5) 0.3681(5) 0.62647(10) 0.0685(14) Uani 1 1 d . . . C15 C 0.4276(4) 0.4280(4) 0.60245(8) 0.0508(10) Uani 1 1 d . . . C16 C 0.3214(7) 0.3599(8) 0.66788(11) 0.113(3) Uani 1 1 d . . . H16A H 0.256067 0.279765 0.665650 0.170 Uiso 1 1 calc R U . H16B H 0.296101 0.403942 0.678327 0.170 Uiso 1 1 calc R U . H16C H 0.387169 0.357565 0.675769 0.170 Uiso 1 1 calc R U . Cl1 Cl 1.000000 1.000000 0.63377(5) 0.0776(6) Uani 1 3 d S T P O9 O 0.9336(10) 0.8876(6) 0.64233(14) 0.237(5) Uani 1 1 d . . . O10 O 1.000000 1.000000 0.60640(14) 0.102(2) Uani 1 3 d S T P O8 O 0.333333 0.666667 0.63528(17) 0.157(4) Uani 1 3 d S T P H8A H 0.323480 0.708860 0.646227 0.236 Uiso 0.3333 1 d R U P H8B H 0.315860 0.599400 0.641647 0.236 Uiso 0.3333 1 d R U 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 Zn1 0.0509(3) 0.0509(3) 0.0313(4) 0.000 0.000 0.02546(16) Cu1 0.0482(3) 0.0522(3) 0.0357(3) 0.0110(2) 0.0059(2) 0.0279(2) O1 0.0495(16) 0.0495(16) 0.031(2) 0.000 0.000 0.0247(8) O2 0.0533(18) 0.081(2) 0.0444(17) 0.0123(15) -0.0081(14) 0.0238(17) O3 0.0420(15) 0.0530(16) 0.0397(15) 0.0122(12) -0.0001(11) 0.0211(13) O4 0.070(2) 0.071(2) 0.0469(18) 0.0179(15) -0.0056(15) 0.0308(19) O5 0.067(2) 0.081(2) 0.0453(17) 0.0110(15) 0.0127(14) 0.0484(18) O6 0.079(2) 0.0649(19) 0.0436(17) 0.0175(14) 0.0140(15) 0.0436(18) O7 0.105(3) 0.105(3) 0.0474(18) 0.0302(19) 0.0211(19) 0.065(3) C1 0.085(4) 0.113(5) 0.057(3) 0.014(3) -0.024(3) 0.035(4) C2 0.047(2) 0.054(2) 0.044(2) 0.0025(18) -0.0022(18) 0.028(2) C3 0.054(3) 0.070(3) 0.064(3) 0.000(2) -0.009(2) 0.028(2) C4 0.052(3) 0.064(3) 0.089(4) 0.016(3) 0.005(3) 0.016(2) C5 0.069(3) 0.051(3) 0.061(3) 0.019(2) 0.015(2) 0.020(2) C6 0.051(2) 0.045(2) 0.049(2) 0.0085(18) 0.0095(19) 0.0248(19) C7 0.044(2) 0.045(2) 0.041(2) 0.0014(17) 0.0035(16) 0.0259(19) C8 0.072(3) 0.055(3) 0.052(3) 0.022(2) 0.006(2) 0.030(3) C9 0.058(3) 0.078(3) 0.051(2) -0.002(2) 0.002(2) 0.046(3) C10 0.059(3) 0.058(3) 0.060(3) 0.010(2) 0.005(2) 0.037(2) C11 0.124(5) 0.078(4) 0.103(5) 0.025(3) 0.032(4) 0.070(4) C12 0.180(8) 0.105(5) 0.130(7) 0.047(5) 0.050(6) 0.109(6) C13 0.134(6) 0.099(5) 0.089(4) 0.054(4) 0.037(4) 0.075(5) C14 0.074(3) 0.078(3) 0.057(3) 0.032(3) 0.013(3) 0.041(3) C15 0.044(2) 0.060(3) 0.050(2) 0.015(2) 0.0012(18) 0.027(2) C16 0.142(6) 0.153(7) 0.062(4) 0.051(4) 0.027(4) 0.087(6) Cl1 0.0785(10) 0.0785(10) 0.0757(15) 0.000 0.000 0.0393(5) O9 0.326(12) 0.121(5) 0.132(5) 0.060(4) -0.009(7) 0.014(6) O10 0.114(4) 0.114(4) 0.076(5) 0.000 0.000 0.0572(19) O8 0.196(7) 0.196(7) 0.080(6) 0.000 0.000 0.098(3) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' Zn Zn 0.2839 1.4301 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O3 Zn1 O3 87.10(11) 2_665 3_565 O3 Zn1 O3 87.10(11) 2_665 . O3 Zn1 O3 87.10(11) 3_565 . O3 Zn1 O4 98.79(13) 2_665 . O3 Zn1 O4 170.87(12) 3_565 . O3 Zn1 O4 86.25(12) . . O3 Zn1 O4 86.25(12) 2_665 2_665 O3 Zn1 O4 98.79(14) 3_565 2_665 O3 Zn1 O4 170.87(12) . 2_665 O4 Zn1 O4 88.60(14) . 2_665 O3 Zn1 O4 170.87(13) 2_665 3_565 O3 Zn1 O4 86.25(12) 3_565 3_565 O3 Zn1 O4 98.79(13) . 3_565 O4 Zn1 O4 88.60(14) . 3_565 O4 Zn1 O4 88.60(14) 2_665 3_565 O6 Cu1 O5 93.70(13) . . O6 Cu1 O1 89.75(15) . . O5 Cu1 O1 161.38(13) . . O6 Cu1 O3 174.18(14) . . O5 Cu1 O3 89.98(12) . . O1 Cu1 O3 88.18(13) . . O6 Cu1 O2 100.87(13) . . O5 Cu1 O2 91.91(14) . . O1 Cu1 O2 105.41(10) . . O3 Cu1 O2 74.47(11) . . Cu1 O1 Cu1 108.43(12) 2_665 3_565 Cu1 O1 Cu1 108.43(12) 2_665 . Cu1 O1 Cu1 108.43(13) 3_565 . Cu1 O1 H1 110.5 2_665 . Cu1 O1 H1 110.5 3_565 . Cu1 O1 H1 110.5 . . C2 O2 C1 119.8(4) . . C2 O2 Cu1 111.3(2) . . C1 O2 Cu1 128.8(3) . . C7 O3 Cu1 120.1(2) . . C7 O3 Zn1 129.5(2) . . Cu1 O3 Zn1 110.05(13) . . C8 O4 Zn1 128.2(3) . . C9 O5 Cu1 123.5(3) . . C15 O6 Cu1 126.4(3) . . C14 O7 C16 118.0(5) . . O2 C1 H1A 109.5 . . O2 C1 H1B 109.5 . . H1A C1 H1B 109.5 . . O2 C1 H1C 109.5 . . H1A C1 H1C 109.5 . . H1B C1 H1C 109.5 . . O2 C2 C3 124.8(4) . . O2 C2 C7 114.2(4) . . C3 C2 C7 120.9(4) . . C4 C3 C2 120.6(5) . . C4 C3 H3 119.7 . . C2 C3 H3 119.7 . . C5 C4 C3 120.2(5) . . C5 C4 H4 119.9 . . C3 C4 H4 119.9 . . C4 C5 C6 120.7(4) . . C4 C5 H5 119.6 . . C6 C5 H5 119.6 . . C7 C6 C5 119.2(4) . . C7 C6 C8 124.2(4) . . C5 C6 C8 116.4(4) . . O3 C7 C6 123.0(4) . . O3 C7 C2 118.6(3) . . C6 C7 C2 118.3(4) . . O4 C8 C6 128.7(4) . . O4 C8 H8 115.7 . . C6 C8 H8 115.7 . . O5 C9 C10 128.7(4) . . O5 C9 H9 115.6 . . C10 C9 H9 115.6 . . C9 C10 C15 121.5(4) . . C9 C10 C11 118.2(5) . . C15 C10 C11 120.2(5) . . C12 C11 C10 118.8(6) . . C12 C11 H11 120.6 . . C10 C11 H11 120.6 . . C11 C12 C13 122.7(6) . . C11 C12 H12 118.7 . . C13 C12 H12 118.7 . . C12 C13 C14 120.7(5) . . C12 C13 H13 119.6 . . C14 C13 H13 119.6 . . O7 C14 C13 125.7(5) . . O7 C14 C15 114.6(4) . . C13 C14 C15 119.6(5) . . O6 C15 C10 125.6(4) . . O6 C15 C14 116.5(4) . . C10 C15 C14 117.9(4) . . O7 C16 H16A 109.5 . . O7 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . O7 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . O9 Cl1 O9 109.1(4) . 3_675 O9 Cl1 O9 109.1(4) . 2_765 O9 Cl1 O9 109.1(4) 3_675 2_765 O9 Cl1 O10 109.8(4) . . O9 Cl1 O10 109.8(4) 3_675 . O9 Cl1 O10 109.8(4) 2_765 . H8A O8 H8B 109.5 . . H8A O8 H8A 78.1 . 2_665 H8B O8 H8A 35.1 . 2_665 H8A O8 H8A 78.1 . 3_565 H8B O8 H8A 70.5 . 3_565 H8A O8 H8A 78.1 2_665 3_565 H8A O8 H8B 70.5 . 2_665 H8B O8 H8B 105.2 . 2_665 H8A O8 H8B 109.5 2_665 2_665 H8A O8 H8B 35.1 3_565 2_665 H8A O8 H8B 35.1 . 3_565 H8B O8 H8B 105.2 . 3_565 H8A O8 H8B 70.5 2_665 3_565 H8A O8 H8B 109.5 3_565 3_565 H8B O8 H8B 105.2 2_665 3_565 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O3 2.074(3) 2_665 Zn1 O3 2.074(3) 3_565 Zn1 O3 2.074(3) . Zn1 O4 2.084(3) . Zn1 O4 2.084(3) 2_665 Zn1 O4 2.084(3) 3_565 Cu1 O6 1.888(3) . Cu1 O5 1.947(3) . Cu1 O1 1.9710(19) . Cu1 O3 2.011(3) . Cu1 O2 2.288(3) . O1 H1 0.9800 . O2 C2 1.366(5) . O2 C1 1.431(6) . O3 C7 1.326(5) . O4 C8 1.210(6) . O5 C9 1.249(6) . O6 C15 1.284(5) . O7 C14 1.346(7) . O7 C16 1.439(6) . C1 H1A 0.9600 . C1 H1B 0.9600 . C1 H1C 0.9600 . C2 C3 1.376(7) . C2 C7 1.413(6) . C3 C4 1.374(7) . C3 H3 0.9300 . C4 C5 1.361(7) . C4 H4 0.9300 . C5 C6 1.427(7) . C5 H5 0.9300 . C6 C7 1.391(5) . C6 C8 1.430(6) . C8 H8 0.9300 . C9 C10 1.402(6) . C9 H9 0.9300 . C10 C15 1.406(6) . C10 C11 1.419(7) . C11 C12 1.357(10) . C11 H11 0.9300 . C12 C13 1.359(9) . C12 H12 0.9300 . C13 C14 1.374(8) . C13 H13 0.9300 . C14 C15 1.440(6) . C16 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . Cl1 O9 1.342(6) . Cl1 O9 1.342(6) 3_675 Cl1 O9 1.342(6) 2_765 Cl1 O10 1.454(8) . O8 H8A 0.8484 . O8 H8B 0.8499 . O8 H8A 0.8485 2_665 O8 H8A 0.8484 3_565 O8 H8B 0.8498 2_665 O8 H8B 0.8498 3_565