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#$Date: 2025-08-21 16:10:22 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/86/7038688.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_7038688
loop_
_publ_author_name
'Xu, Mei-Yu'
'Wang, Ya-Ting'
'Ni, Qing-Ling'
'Zhang, Zi-Hao'
'Wang, Xiu-Jian'
'Liang, Guang-Ming'
'Gui, Liu-Cheng'
_publ_section_title
;
 Aggregation of the metallocycles {Cu8} and {Cu20} using [Cu(bp)] units
 (H2bp = bis(2-hydroxybenzyl)amine): structures and magnetic properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4993
_journal_page_last               4997
_journal_paper_doi               10.1039/c6dt00174b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C286 H308 Cl4 Cu20 N20 O58'
_chemical_formula_weight         6366.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.225(9)
_cell_length_b                   18.130(4)
_cell_length_c                   44.879(9)
_cell_measurement_temperature    293(2)
_cell_volume                     34509(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      107(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  '1W1A, Beijing Synchrotron Radiation Facility'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            39947
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.299
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13104
_platon_squeeze_details
;
;
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    multi-scan
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1749
_refine_ls_number_reflns         21613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1868P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2546
_reflns_number_gt                14278
_reflns_number_total             21613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00174b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038688--7038689.cif.'
_cod_original_sg_symbol_H-M      C/2c
_cod_database_code               7038688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.31494(2) 0.19408(6) 0.116788(19) 0.0779(3) Uani 1 1 d .
Cu2 Cu 0.347899(18) 0.27526(6) 0.068086(18) 0.0764(3) Uani 1 1 d .
Cu3 Cu 0.405587(19) 0.20505(6) 0.044616(19) 0.0779(3) Uani 1 1 d .
Cu4 Cu 0.467101(19) 0.29229(6) 0.04121(2) 0.0806(3) Uani 1 1 d .
Cu5 Cu 0.533838(18) 0.21303(5) 0.058830(18) 0.0736(3) Uani 1 1 d .
Cu6 Cu 0.591923(19) 0.29414(5) 0.098472(19) 0.0734(3) Uani 1 1 d .
Cu7 Cu 0.64528(2) 0.21233(5) 0.144077(19) 0.0767(3) Uani 1 1 d .
Cu8 Cu 0.67965(2) 0.29231(6) 0.204033(19) 0.0777(3) Uani 1 1 d .
Cu9 Cu 0.29682(2) 0.20573(6) 0.235017(19) 0.0795(3) Uani 1 1 d .
Cu10 Cu 0.294316(19) 0.28325(6) 0.170891(19) 0.0776(3) Uani 1 1 d .
O1 O 0.32442(11) 0.2078(3) 0.16084(11) 0.0803(14) Uani 1 1 d .
O2 O 0.30600(11) 0.1913(3) 0.07284(11) 0.0772(13) Uani 1 1 d .
O3 O 0.34100(10) 0.2801(3) 0.11007(10) 0.0752(13) Uani 1 1 d .
O4 O 0.35832(10) 0.2650(3) 0.02844(10) 0.0831(15) Uani 1 1 d .
O5 O 0.38244(10) 0.2018(3) 0.07814(10) 0.0781(14) Uani 1 1 d .
O6 O 0.42928(11) 0.2202(3) 0.01267(11) 0.0877(16) Uani 1 1 d .
O7 O 0.43214(11) 0.2882(3) 0.06322(11) 0.0813(14) Uani 1 1 d .
O8 O 0.50573(11) 0.2951(3) 0.02565(11) 0.0851(15) Uani 1 1 d .
O9 O 0.48998(10) 0.2079(3) 0.06352(10) 0.0745(13) Uani 1 1 d .
O10 O 0.57714(10) 0.2249(3) 0.05530(10) 0.0768(13) Uani 1 1 d .
O11 O 0.54618(11) 0.2850(3) 0.09242(10) 0.0751(13) Uani 1 1 d .
O12 O 0.63728(11) 0.2935(3) 0.10431(11) 0.0745(13) Uani 1 1 d .
O13 O 0.60058(11) 0.2090(3) 0.12646(11) 0.0764(13) Uani 1 1 d .
O14 O 0.68939(11) 0.2269(3) 0.16142(10) 0.0776(13) Uani 1 1 d .
O15 O 0.63940(11) 0.2844(3) 0.17659(10) 0.0774(14) Uani 1 1 d .
O16 O 0.71903(11) 0.2866(3) 0.23215(10) 0.0791(14) Uani 1 1 d .
O17 O 0.66981(11) 0.2077(3) 0.22909(10) 0.0806(14) Uani 1 1 d .
O18 O 0.73145(11) 0.2018(3) 0.30329(10) 0.0869(16) Uani 1 1 d .
O19 O 0.31488(11) 0.2869(3) 0.21374(10) 0.0775(14) Uani 1 1 d .
O20 O 0.27473(11) 0.2658(3) 0.12897(10) 0.0831(14) Uani 1 1 d .
N1 N 0.30302(13) 0.0895(4) 0.12132(13) 0.0882(19) Uani 1 1 d .
H1A H 0.3191 0.0606 0.1176 0.106 Uiso 1 1 d R
N2 N 0.32299(13) 0.3656(4) 0.05532(13) 0.0819(17) Uani 1 1 d .
H2B H 0.3365 0.4021 0.0522 0.098 Uiso 1 1 d R
N3 N 0.39525(13) 0.1006(4) 0.03228(13) 0.0873(19) Uani 1 1 d .
H3B H 0.4125 0.0724 0.0393 0.105 Uiso 1 1 d R
N4 N 0.45263(14) 0.3877(5) 0.01979(18) 0.112(3) Uani 1 1 d .
H4B H 0.4643 0.4247 0.0301 0.134 Uiso 1 1 d R
N5 N 0.53259(13) 0.1139(4) 0.03850(12) 0.0846(18) Uani 1 1 d .
H5B H 0.5459 0.0832 0.0509 0.101 Uiso 1 1 d R
N6 N 0.58932(13) 0.4010(4) 0.08671(14) 0.0803(17) Uani 1 1 d .
H6A H 0.5973 0.4276 0.1036 0.096 Uiso 1 1 d R
N7 N 0.65292(15) 0.1116(4) 0.12856(15) 0.0932(19) Uani 1 1 d .
H7C H 0.6572 0.0808 0.1448 0.112 Uiso 1 1 d R
N8 N 0.68694(13) 0.3969(4) 0.19219(13) 0.0812(17) Uani 1 1 d .
H8C H 0.6851 0.4274 0.2079 0.097 Uiso 1 1 d R
N9 N 0.72148(15) 0.1120(4) 0.25262(13) 0.0893(19) Uani 1 1 d .
H9A H 0.7177 0.0756 0.2654 0.107 Uiso 1 1 d R
N10 N 0.27502(12) 0.3832(4) 0.17119(12) 0.0820(18) Uani 1 1 d .
H10L H 0.2843 0.4135 0.1593 0.098 Uiso 1 1 d R
C1 C 0.33828(16) 0.1533(5) 0.17955(16) 0.080(2) Uani 1 1 d .
C2 C 0.36507(18) 0.1683(6) 0.20264(17) 0.092(2) Uani 1 1 d .
H2A H 0.3732 0.2159 0.2054 0.110 Uiso 1 1 calc R
C3 C 0.37875(19) 0.1114(7) 0.22078(19) 0.099(3) Uani 1 1 d .
H3A H 0.3961 0.1209 0.2361 0.119 Uiso 1 1 calc R
C4 C 0.3672(2) 0.0406(7) 0.21671(19) 0.105(3) Uani 1 1 d .
H4A H 0.3774 0.0027 0.2288 0.125 Uiso 1 1 calc R
C5 C 0.34089(18) 0.0249(5) 0.19507(17) 0.092(2) Uani 1 1 d .
H5A H 0.3327 -0.0227 0.1930 0.111 Uiso 1 1 calc R
C6 C 0.32635(18) 0.0833(6) 0.17583(17) 0.089(2) Uani 1 1 d .
C7 C 0.29684(18) 0.0702(5) 0.15209(16) 0.090(2) Uani 1 1 d .
H7A H 0.2906 0.0189 0.1524 0.108 Uiso 1 1 calc R
H7B H 0.2798 0.1004 0.1566 0.108 Uiso 1 1 calc R
C8 C 0.27484(16) 0.0718(5) 0.09867(17) 0.092(2) Uani 1 1 d .
H8A H 0.2585 0.1074 0.1002 0.111 Uiso 1 1 calc R
H8B H 0.2672 0.0235 0.1032 0.111 Uiso 1 1 calc R
C9 C 0.28072(17) 0.0717(5) 0.06588(16) 0.082(2) Uani 1 1 d .
C10 C 0.27080(18) 0.0144(5) 0.04684(17) 0.092(2) Uani 1 1 d .
H10F H 0.2630 -0.0278 0.0546 0.110 Uiso 1 1 calc R
C11 C 0.27194(18) 0.0171(6) 0.01608(18) 0.092(2) Uani 1 1 d .
H11G H 0.2658 -0.0233 0.0036 0.110 Uiso 1 1 calc R
C12 C 0.28248(16) 0.0813(6) 0.00454(17) 0.085(2) Uani 1 1 d .
H12B H 0.2821 0.0852 -0.0162 0.102 Uiso 1 1 calc R
C13 C 0.29322(17) 0.1382(5) 0.02300(16) 0.083(2) Uani 1 1 d .
H13B H 0.3006 0.1803 0.0148 0.099 Uiso 1 1 calc R
C14 C 0.29352(15) 0.1352(5) 0.05485(16) 0.082(2) Uani 1 1 d .
C15 C 0.34067(14) 0.3466(5) 0.12368(16) 0.077(2) Uani 1 1 d .
C16 C 0.35684(15) 0.3581(5) 0.15431(16) 0.078(2) Uani 1 1 d .
H16A H 0.3671 0.3188 0.1654 0.094 Uiso 1 1 calc R
C17 C 0.35728(16) 0.4254(6) 0.16726(18) 0.085(2) Uani 1 1 d .
H17A H 0.3682 0.4314 0.1871 0.102 Uiso 1 1 calc R
C18 C 0.34209(17) 0.4861(5) 0.15207(18) 0.087(2) Uani 1 1 d .
H18A H 0.3433 0.5324 0.1611 0.104 Uiso 1 1 calc R
C19 C 0.32502(16) 0.4748(6) 0.12294(18) 0.089(2) Uani 1 1 d .
H19A H 0.3140 0.5141 0.1125 0.107 Uiso 1 1 calc R
C20 C 0.32390(17) 0.4057(5) 0.10883(17) 0.081(2) Uani 1 1 d .
C21 C 0.30432(17) 0.3928(5) 0.07774(16) 0.086(2) Uani 1 1 d .
H21A H 0.2880 0.3571 0.0793 0.104 Uiso 1 1 calc R
H21B H 0.2940 0.4386 0.0703 0.104 Uiso 1 1 calc R
C22 C 0.30097(17) 0.3505(5) 0.02573(16) 0.085(2) Uani 1 1 d .
H22A H 0.2888 0.3066 0.0280 0.102 Uiso 1 1 calc R
H22B H 0.2863 0.3914 0.0212 0.102 Uiso 1 1 calc R
C23 C 0.31704(16) 0.3397(5) -0.00058(16) 0.082(2) Uani 1 1 d .
C24 C 0.30353(17) 0.3695(5) -0.02872(16) 0.084(2) Uani 1 1 d .
H24A H 0.2851 0.3969 -0.0303 0.101 Uiso 1 1 calc R
C25 C 0.31637(18) 0.3600(5) -0.05434(17) 0.089(2) Uani 1 1 d .
H25A H 0.3068 0.3803 -0.0729 0.107 Uiso 1 1 calc R
C26 C 0.34408(18) 0.3193(5) -0.05174(16) 0.091(2) Uani 1 1 d .
H26A H 0.3531 0.3119 -0.0687 0.109 Uiso 1 1 calc R
C27 C 0.35854(18) 0.2894(5) -0.02368(16) 0.089(2) Uani 1 1 d .
H27A H 0.3776 0.2644 -0.0222 0.107 Uiso 1 1 calc R
C28 C 0.34475(16) 0.2966(5) 0.00250(17) 0.083(2) Uani 1 1 d .
C29 C 0.38110(15) 0.1374(5) 0.09404(16) 0.076(2) Uani 1 1 d .
C30 C 0.38626(15) 0.1377(5) 0.12579(16) 0.083(2) Uani 1 1 d .
H30A H 0.3898 0.1822 0.1362 0.100 Uiso 1 1 calc R
C31 C 0.38610(18) 0.0722(6) 0.1421(2) 0.092(2) Uani 1 1 d .
H31A H 0.3896 0.0732 0.1632 0.111 Uiso 1 1 calc R
C32 C 0.3810(2) 0.0091(7) 0.1276(2) 0.105(3) Uani 1 1 d .
H32A H 0.3817 -0.0346 0.1385 0.126 Uiso 1 1 calc R
C33 C 0.37459(17) 0.0073(6) 0.0955(2) 0.093(2) Uani 1 1 d .
H33A H 0.3702 -0.0373 0.0853 0.111 Uiso 1 1 calc R
C34 C 0.37490(16) 0.0724(6) 0.07912(18) 0.085(2) Uani 1 1 d .
C35 C 0.36832(16) 0.0708(5) 0.04511(18) 0.089(2) Uani 1 1 d .
H35A H 0.3642 0.0203 0.0383 0.107 Uiso 1 1 calc R
H35B H 0.3496 0.0997 0.0375 0.107 Uiso 1 1 calc R
C36 C 0.38759(18) 0.0954(6) -0.00242(17) 0.097(3) Uani 1 1 d .
H36A H 0.3798 0.0463 -0.0083 0.116 Uiso 1 1 calc R
H36B H 0.3710 0.1303 -0.0103 0.116 Uiso 1 1 calc R
C37 C 0.41578(19) 0.1111(6) -0.01618(17) 0.091(2) Uani 1 1 d .
C38 C 0.4225(2) 0.0618(6) -0.03877(18) 0.105(3) Uani 1 1 d .
H38A H 0.4106 0.0193 -0.0433 0.126 Uiso 1 1 calc R
C39 C 0.4471(2) 0.0768(7) -0.05436(19) 0.101(3) Uani 1 1 d .
H39A H 0.4517 0.0441 -0.0689 0.122 Uiso 1 1 calc R
C40 C 0.4640(2) 0.1395(8) -0.0478(2) 0.117(4) Uani 1 1 d .
H40A H 0.4800 0.1498 -0.0582 0.140 Uiso 1 1 calc R
C41 C 0.45799(19) 0.1893(6) -0.02573(17) 0.097(3) Uani 1 1 d .
H41A H 0.4697 0.2325 -0.0220 0.117 Uiso 1 1 calc R
C42 C 0.43403(16) 0.1738(6) -0.00914(17) 0.088(2) Uani 1 1 d .
C43 C 0.42052(16) 0.3536(6) 0.0720(2) 0.094(3) Uani 1 1 d .
C44 C 0.41394(18) 0.3613(6) 0.1018(2) 0.102(3) Uani 1 1 d .
H44A H 0.4170 0.3220 0.1154 0.122 Uiso 1 1 calc R
C45 C 0.4026(2) 0.4297(8) 0.1102(3) 0.128(4) Uani 1 1 d .
H45A H 0.3996 0.4352 0.1301 0.154 Uiso 1 1 calc R
C46 C 0.3960(3) 0.4881(8) 0.0911(4) 0.150(5) Uani 1 1 d .
H46A H 0.3878 0.5315 0.0974 0.180 Uiso 1 1 calc R
C47 C 0.4017(2) 0.4812(6) 0.0624(4) 0.138(4) Uani 1 1 d .
H47A H 0.3986 0.5220 0.0495 0.166 Uiso 1 1 calc R
C48 C 0.4126(2) 0.4119(6) 0.0509(2) 0.106(3) Uani 1 1 d .
C49 C 0.41797(18) 0.4030(6) 0.0203(2) 0.119(4) Uani 1 1 d .
H49A H 0.4114 0.4475 0.0088 0.143 Uiso 1 1 calc R
H49B H 0.4052 0.3625 0.0106 0.143 Uiso 1 1 calc R
C50 C 0.4578(2) 0.3884(7) -0.0104(2) 0.125(4) Uani 1 1 d .
H50A H 0.4483 0.4324 -0.0205 0.150 Uiso 1 1 calc R
H50B H 0.4474 0.3460 -0.0211 0.150 Uiso 1 1 calc R
C51 C 0.49218(19) 0.3868(6) -0.0126(2) 0.110(3) Uani 1 1 d .
C52 C 0.5019(2) 0.4295(7) -0.0349(3) 0.136(4) Uani 1 1 d .
H52A H 0.4875 0.4619 -0.0461 0.163 Uiso 1 1 calc R
C53 C 0.53278(19) 0.4257(6) -0.0410(2) 0.108(3) Uani 1 1 d .
H53A H 0.5390 0.4559 -0.0555 0.129 Uiso 1 1 calc R
C54 C 0.55288(18) 0.3765(5) -0.02495(18) 0.093(2) Uani 1 1 d .
H54A H 0.5729 0.3705 -0.0292 0.112 Uiso 1 1 calc R
C55 C 0.54395(16) 0.3356(5) -0.00257(18) 0.086(2) Uani 1 1 d .
H55A H 0.5587 0.3041 0.0087 0.104 Uiso 1 1 calc R
C56 C 0.51354(15) 0.3385(5) 0.00439(15) 0.077(2) Uani 1 1 d .
C57 C 0.47959(15) 0.1422(5) 0.07282(14) 0.074(2) Uani 1 1 d .
C58 C 0.46204(15) 0.1397(5) 0.09668(16) 0.083(2) Uani 1 1 d .
H58A H 0.4566 0.1832 0.1054 0.100 Uiso 1 1 calc R
C59 C 0.45309(15) 0.0723(5) 0.10693(16) 0.080(2) Uani 1 1 d .
H59A H 0.4422 0.0713 0.1229 0.096 Uiso 1 1 calc R
C60 C 0.45984(17) 0.0069(6) 0.09404(18) 0.089(2) Uani 1 1 d .
H60A H 0.4539 -0.0381 0.1012 0.107 Uiso 1 1 calc R
C61 C 0.47592(16) 0.0103(5) 0.06990(17) 0.082(2) Uani 1 1 d .
H61A H 0.4806 -0.0335 0.0609 0.099 Uiso 1 1 calc R
C62 C 0.48513(15) 0.0764(5) 0.05899(15) 0.076(2) Uani 1 1 d .
C63 C 0.50066(16) 0.0788(5) 0.03204(16) 0.086(2) Uani 1 1 d .
H63A H 0.4873 0.1060 0.0159 0.103 Uiso 1 1 calc R
H63B H 0.5026 0.0289 0.0249 0.103 Uiso 1 1 calc R
C64 C 0.54460(18) 0.1232(6) 0.00921(18) 0.096(3) Uani 1 1 d .
H64A H 0.5405 0.0783 -0.0027 0.115 Uiso 1 1 calc R
H64B H 0.5331 0.1630 -0.0025 0.115 Uiso 1 1 calc R
C65 C 0.57912(16) 0.1396(5) 0.01459(16) 0.080(2) Uani 1 1 d .
C66 C 0.5966(2) 0.1084(6) -0.00476(19) 0.104(3) Uani 1 1 d .
H66A H 0.5869 0.0778 -0.0204 0.125 Uiso 1 1 calc R
C67 C 0.6291(2) 0.1223(7) -0.0010(2) 0.125(4) Uani 1 1 d .
H67A H 0.6411 0.0974 -0.0129 0.150 Uiso 1 1 calc R
C68 C 0.6432(2) 0.1730(6) 0.0202(2) 0.101(3) Uani 1 1 d .
H68A H 0.6644 0.1848 0.0218 0.121 Uiso 1 1 calc R
C69 C 0.62585(17) 0.2057(5) 0.03882(18) 0.086(2) Uani 1 1 d .
H69A H 0.6357 0.2390 0.0534 0.103 Uiso 1 1 calc R
C70 C 0.59319(16) 0.1906(4) 0.03674(15) 0.0743(19) Uani 1 1 d .
C71 C 0.52864(16) 0.3380(6) 0.10169(15) 0.081(2) Uani 1 1 d .
C72 C 0.50583(16) 0.3220(5) 0.11899(17) 0.086(2) Uani 1 1 d .
H72A H 0.5021 0.2731 0.1235 0.104 Uiso 1 1 calc R
C73 C 0.48836(19) 0.3783(7) 0.1297(2) 0.097(3) Uani 1 1 d .
H73A H 0.4732 0.3666 0.1411 0.116 Uiso 1 1 calc R
C74 C 0.49391(19) 0.4496(7) 0.1234(2) 0.107(3) Uani 1 1 d .
H74A H 0.4828 0.4868 0.1310 0.128 Uiso 1 1 calc R
C75 C 0.5159(2) 0.4682(6) 0.10569(19) 0.101(3) Uani 1 1 d .
H75A H 0.5189 0.5172 0.1009 0.121 Uiso 1 1 calc R
C76 C 0.53378(17) 0.4115(5) 0.09508(16) 0.081(2) Uani 1 1 d .
C77 C 0.55647(17) 0.4278(5) 0.07476(19) 0.093(2) Uani 1 1 d .
H77A H 0.5571 0.4807 0.0717 0.112 Uiso 1 1 calc R
H77B H 0.5488 0.4052 0.0551 0.112 Uiso 1 1 calc R
C78 C 0.60919(17) 0.4149(5) 0.06447(19) 0.093(2) Uani 1 1 d .
H78A H 0.6054 0.4647 0.0567 0.111 Uiso 1 1 calc R
H78B H 0.6032 0.3812 0.0475 0.111 Uiso 1 1 calc R
C79 C 0.64412(19) 0.4059(5) 0.0771(2) 0.094(2) Uani 1 1 d .
C80 C 0.6646(2) 0.4561(6) 0.0687(2) 0.112(3) Uani 1 1 d .
H80A H 0.6564 0.4963 0.0570 0.134 Uiso 1 1 calc R
C81 C 0.6973(2) 0.4493(7) 0.0772(3) 0.134(4) Uani 1 1 d .
H81A H 0.7106 0.4859 0.0725 0.160 Uiso 1 1 calc R
C82 C 0.7090(2) 0.3874(7) 0.0924(2) 0.110(3) Uani 1 1 d .
H82A H 0.7307 0.3809 0.0973 0.132 Uiso 1 1 calc R
C83 C 0.68911(17) 0.3325(5) 0.10098(17) 0.084(2) Uani 1 1 d .
H83A H 0.6977 0.2902 0.1110 0.101 Uiso 1 1 calc R
C84 C 0.65570(17) 0.3428(5) 0.09405(17) 0.083(2) Uani 1 1 d .
C85 C 0.58384(19) 0.1461(5) 0.12713(16) 0.085(2) Uani 1 1 d .
C86 C 0.55419(17) 0.1469(5) 0.13606(16) 0.085(2) Uani 1 1 d .
H86A H 0.5457 0.1912 0.1411 0.102 Uiso 1 1 calc R
C87 C 0.5378(2) 0.0817(7) 0.1373(2) 0.098(3) Uani 1 1 d .
H87A H 0.5181 0.0826 0.1427 0.118 Uiso 1 1 calc R
C88 C 0.5502(2) 0.0175(7) 0.1308(2) 0.111(3) Uani 1 1 d .
H88A H 0.5394 -0.0262 0.1323 0.134 Uiso 1 1 calc R
C89 C 0.5792(2) 0.0158(6) 0.1218(2) 0.105(3) Uani 1 1 d .
H89A H 0.5875 -0.0296 0.1178 0.125 Uiso 1 1 calc R
C90 C 0.59625(19) 0.0795(5) 0.11864(17) 0.084(2) Uani 1 1 d .
C91 C 0.62544(19) 0.0795(5) 0.10666(19) 0.093(2) Uani 1 1 d .
H91A H 0.6222 0.1077 0.0879 0.112 Uiso 1 1 calc R
H91B H 0.6305 0.0292 0.1019 0.112 Uiso 1 1 calc R
C92 C 0.6806(2) 0.1130(6) 0.1141(2) 0.106(3) Uani 1 1 d .
H92A H 0.6775 0.1503 0.0983 0.127 Uiso 1 1 calc R
H92B H 0.6824 0.0656 0.1045 0.127 Uiso 1 1 calc R
C93 C 0.71130(17) 0.1290(5) 0.13631(19) 0.093(2) Uani 1 1 d .
C94 C 0.7378(2) 0.0854(6) 0.1351(2) 0.106(3) Uani 1 1 d .
H94A H 0.7357 0.0448 0.1221 0.127 Uiso 1 1 calc R
C95 C 0.7673(2) 0.1016(6) 0.1529(2) 0.111(3) Uani 1 1 d .
H95A H 0.7846 0.0717 0.1519 0.133 Uiso 1 1 calc R
C96 C 0.77064(17) 0.1621(6) 0.17186(19) 0.092(2) Uani 1 1 d .
H96A H 0.7904 0.1746 0.1830 0.110 Uiso 1 1 calc R
C97 C 0.74432(17) 0.2045(5) 0.17432(17) 0.081(2) Uani 1 1 d .
H97A H 0.7468 0.2452 0.1872 0.097 Uiso 1 1 calc R
C98 C 0.71358(17) 0.1868(5) 0.15740(17) 0.082(2) Uani 1 1 d .
C99 C 0.61923(16) 0.3438(6) 0.17301(15) 0.080(2) Uani 1 1 d .
C100 C 0.58680(19) 0.3331(6) 0.17434(17) 0.096(3) Uani 1 1 d .
H10J H 0.5788 0.2861 0.1763 0.115 Uiso 1 1 calc R
C101 C 0.56767(18) 0.3944(7) 0.17264(18) 0.102(3) Uani 1 1 d .
H10H H 0.5469 0.3882 0.1751 0.123 Uiso 1 1 calc R
C102 C 0.5779(2) 0.4641(7) 0.1675(2) 0.110(3) Uani 1 1 d .
H10I H 0.5642 0.5041 0.1653 0.132 Uiso 1 1 calc R
C103 C 0.6093(2) 0.4731(6) 0.1657(2) 0.106(3) Uani 1 1 d .
H10K H 0.6169 0.5199 0.1627 0.127 Uiso 1 1 calc R
C104 C 0.62974(18) 0.4128(6) 0.16851(17) 0.086(2) Uani 1 1 d .
C105 C 0.66378(17) 0.4212(5) 0.16396(18) 0.089(2) Uani 1 1 d .
H10D H 0.6668 0.3915 0.1468 0.107 Uiso 1 1 calc R
H10E H 0.6677 0.4723 0.1595 0.107 Uiso 1 1 calc R
C106 C 0.71916(16) 0.4038(5) 0.18571(16) 0.088(2) Uani 1 1 d .
H10B H 0.7216 0.4528 0.1778 0.105 Uiso 1 1 calc R
H10C H 0.7215 0.3686 0.1700 0.105 Uiso 1 1 calc R
C107 C 0.74555(15) 0.3908(5) 0.21359(15) 0.076(2) Uani 1 1 d .
C108 C 0.77238(17) 0.4330(5) 0.21578(16) 0.083(2) Uani 1 1 d .
H10A H 0.7730 0.4711 0.2020 0.099 Uiso 1 1 calc R
C109 C 0.79892(17) 0.4186(5) 0.23890(18) 0.091(2) Uani 1 1 d .
H10G H 0.8170 0.4474 0.2406 0.110 Uiso 1 1 calc R
C110 C 0.79769(17) 0.3625(5) 0.25844(16) 0.087(2) Uani 1 1 d .
H11C H 0.8152 0.3525 0.2735 0.104 Uiso 1 1 calc R
C111 C 0.77059(16) 0.3192(5) 0.25641(15) 0.080(2) Uani 1 1 d .
H11B H 0.7701 0.2810 0.2702 0.097 Uiso 1 1 calc R
C112 C 0.74430(16) 0.3332(5) 0.23377(16) 0.081(2) Uani 1 1 d .
C113 C 0.65571(19) 0.1440(5) 0.21719(16) 0.087(2) Uani 1 1 d .
C114 C 0.6224(2) 0.1412(6) 0.20765(17) 0.098(3) Uani 1 1 d .
H11H H 0.6103 0.1834 0.2085 0.118 Uiso 1 1 calc R
C115 C 0.6079(3) 0.0749(7) 0.19703(18) 0.113(3) Uani 1 1 d .
H11D H 0.5860 0.0713 0.1922 0.135 Uiso 1 1 calc R
C116 C 0.6267(3) 0.0141(7) 0.1938(2) 0.117(3) Uani 1 1 d .
H11I H 0.6171 -0.0295 0.1860 0.141 Uiso 1 1 calc R
C117 C 0.6590(2) 0.0164(6) 0.20179(18) 0.107(3) Uani 1 1 d .
H11A H 0.6710 -0.0251 0.1996 0.128 Uiso 1 1 calc R
C118 C 0.6737(2) 0.0828(6) 0.21336(18) 0.096(3) Uani 1 1 d .
C119 C 0.70875(19) 0.0874(5) 0.22055(17) 0.094(2) Uani 1 1 d .
H11E H 0.7157 0.1216 0.2066 0.112 Uiso 1 1 calc R
H11F H 0.7174 0.0393 0.2174 0.112 Uiso 1 1 calc R
C120 C 0.75609(18) 0.1211(6) 0.25668(17) 0.094(2) Uani 1 1 d .
H12D H 0.7603 0.1636 0.2449 0.113 Uiso 1 1 calc R
H12E H 0.7646 0.0782 0.2482 0.113 Uiso 1 1 calc R
C121 C 0.77358(18) 0.1309(5) 0.28850(17) 0.086(2) Uani 1 1 d .
C122 C 0.80471(18) 0.1066(5) 0.29678(19) 0.091(2) Uani 1 1 d .
H12G H 0.8138 0.0816 0.2826 0.110 Uiso 1 1 calc R
C123 C 0.82190(19) 0.1182(5) 0.3247(2) 0.101(3) Uani 1 1 d .
H12H H 0.8431 0.1049 0.3292 0.121 Uiso 1 1 calc R
C124 C 0.80820(19) 0.1493(5) 0.3465(2) 0.098(3) Uani 1 1 d .
H12I H 0.8195 0.1527 0.3663 0.118 Uiso 1 1 calc R
C125 C 0.77806(16) 0.1756(5) 0.33970(16) 0.084(2) Uani 1 1 d .
H12C H 0.7691 0.1973 0.3548 0.101 Uiso 1 1 calc R
C126 C 0.76055(17) 0.1699(5) 0.30986(16) 0.084(2) Uani 1 1 d .
C127 C 0.32817(18) 0.3524(5) 0.22576(15) 0.081(2) Uani 1 1 d .
C128 C 0.35812(17) 0.3528(5) 0.24444(16) 0.084(2) Uani 1 1 d .
H12F H 0.3690 0.3088 0.2491 0.100 Uiso 1 1 calc R
C129 C 0.37124(18) 0.4174(6) 0.25581(17) 0.090(2) Uani 1 1 d .
H12A H 0.3909 0.4165 0.2686 0.108 Uiso 1 1 calc R
C130 C 0.35616(19) 0.4856(5) 0.24898(17) 0.089(2) Uani 1 1 d .
H13F H 0.3658 0.5297 0.2562 0.107 Uiso 1 1 calc R
C131 C 0.32623(19) 0.4845(5) 0.23094(16) 0.086(2) Uani 1 1 d .
H13C H 0.3154 0.5287 0.2264 0.103 Uiso 1 1 calc R
C132 C 0.31197(17) 0.4184(5) 0.21944(16) 0.084(2) Uani 1 1 d .
C133 C 0.27816(17) 0.4177(5) 0.20190(15) 0.086(2) Uani 1 1 d .
H13D H 0.2651 0.3908 0.2135 0.104 Uiso 1 1 calc R
H13E H 0.2704 0.4680 0.1996 0.104 Uiso 1 1 calc R
C134 C 0.24068(16) 0.3782(5) 0.15768(16) 0.089(2) Uani 1 1 d .
H13J H 0.2309 0.4252 0.1604 0.107 Uiso 1 1 calc R
H13K H 0.2312 0.3413 0.1687 0.107 Uiso 1 1 calc R
C135 C 0.23347(17) 0.3588(5) 0.12415(16) 0.083(2) Uani 1 1 d .
C136 C 0.20820(18) 0.3931(5) 0.10574(18) 0.093(2) Uani 1 1 d .
H13I H 0.1975 0.4306 0.1136 0.111 Uiso 1 1 calc R
C137 C 0.1986(2) 0.3718(6) 0.07523(19) 0.103(3) Uani 1 1 d .
H13L H 0.1824 0.3972 0.0627 0.124 Uiso 1 1 calc R
C138 C 0.21317(18) 0.3128(5) 0.06356(17) 0.087(2) Uani 1 1 d .
H13H H 0.2058 0.2960 0.0439 0.104 Uiso 1 1 calc R
C139 C 0.23904(17) 0.2796(5) 0.08198(15) 0.081(2) Uani 1 1 d .
H13A H 0.2495 0.2416 0.0741 0.098 Uiso 1 1 calc R
C140 C 0.24999(16) 0.3024(5) 0.11273(16) 0.081(2) Uani 1 1 d .
O26 O 0.3158(2) 0.5554(7) 0.0351(3) 0.188(4) Uani 1 1 d .
H26B H 0.3174 0.5106 0.0408 0.282 Uiso 1 1 d R
C142 C 0.3200(6) 0.5596(15) 0.0093(5) 0.279(13) Uani 1 1 d .
H14C H 0.3208 0.6105 0.0036 0.418 Uiso 1 1 calc R
H14D H 0.3030 0.5354 -0.0041 0.418 Uiso 1 1 calc R
H14E H 0.3396 0.5361 0.0079 0.418 Uiso 1 1 calc R
O27 O 0.1904(3) 0.3856(8) 0.3727(3) 0.242(6) Uani 1 1 d .
H27B H 0.1940 0.4315 0.3717 0.364 Uiso 1 1 d R
C144 C 0.2061(4) 0.3436(9) 0.3551(4) 0.184(6) Uani 1 1 d .
H14I H 0.2270 0.3626 0.3563 0.276 Uiso 1 1 calc R
H14J H 0.1950 0.3450 0.3344 0.276 Uiso 1 1 calc R
H14K H 0.2072 0.2936 0.3623 0.276 Uiso 1 1 calc R
Cl1 Cl 0.15355(11) 0.3565(4) 0.15497(11) 0.237(3) Uani 1 1 d .
Cl2 Cl 0.11873(12) 0.3372(3) 0.09462(11) 0.221(2) Uani 1 1 d .
C141 C 0.1413(7) 0.3049(10) 0.1242(3) 0.306(16) Uani 1 1 d .
H14A H 0.1600 0.2864 0.1178 0.367 Uiso 1 1 calc R
H14B H 0.1306 0.2624 0.1307 0.367 Uiso 1 1 calc R
O21 O 0.0283(8) 0.6925(13) 0.2126(4) 0.49(2) Uani 1 1 d .
H21E H 0.0112 0.6895 0.2193 0.734 Uiso 1 1 d R
H21F H 0.0432 0.6972 0.2278 0.734 Uiso 1 1 d R
O22 O 0.0328(9) 0.6997(18) 0.3126(5) 0.58(3) Uani 1 1 d .
H22E H 0.0365 0.6988 0.2946 0.864 Uiso 1 1 d R
H22F H 0.0130 0.6954 0.3113 0.864 Uiso 1 1 d R
O23 O 0.1788(11) 0.3318(17) 0.4344(14) 1.04(7) Uani 1 1 d .
H23A H 0.1805 0.3340 0.4159 1.563 Uiso 1 1 d R
H23B H 0.1713 0.2899 0.4378 1.563 Uiso 1 1 d R
O24 O 0.2457(7) 0.616(3) 0.0561(5) 0.69(3) Uani 1 1 d .
H24B H 0.2472 0.6097 0.0751 1.031 Uiso 1 1 d R
H24C H 0.2628 0.6028 0.0510 1.031 Uiso 1 1 d R
O25 O 0.3577(6) 0.6503(11) 0.0218(10) 0.70(4) Uani 1 1 d .
H25B H 0.3768 0.6378 0.0284 1.046 Uiso 1 1 d R
H25C H 0.3547 0.6585 0.0028 1.046 Uiso 1 1 d R
O28 O 0.0949(5) 0.1285(12) 0.1056(6) 0.456(17) Uani 1 1 d .
H28A H 0.0998 0.0883 0.0979 0.684 Uiso 1 1 d R
H28B H 0.1049 0.1638 0.0993 0.684 Uiso 1 1 d R
O29 O 0.2772(10) 0.789(3) 0.0615(9) 1.12(7) Uani 1 1 d .
H29A H 0.2696 0.8122 0.0750 1.679 Uiso 1 1 d R
H29B H 0.2692 0.8099 0.0448 1.679 Uiso 1 1 d R
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'
N N 0.0061 0.0033 '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'
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
O2 Cu1 O1 174.1(2) . .
O2 Cu1 O3 82.7(2) . .
O1 Cu1 O3 92.2(2) . .
O2 Cu1 N1 94.3(2) . .
O1 Cu1 N1 91.5(2) . .
O3 Cu1 N1 159.1(2) . .
O2 Cu1 O20 104.08(18) . .
O1 Cu1 O20 73.18(18) . .
O3 Cu1 O20 93.9(2) . .
N1 Cu1 O20 106.9(2) . .
O4 Cu2 O3 174.4(2) . .
O4 Cu2 N2 91.4(2) . .
O3 Cu2 N2 93.8(2) . .
O4 Cu2 O5 81.1(2) . .
O3 Cu2 O5 93.4(2) . .
N2 Cu2 O5 164.1(2) . .
O4 Cu2 O2 109.6(2) . .
O3 Cu2 O2 71.77(19) . .
N2 Cu2 O2 99.9(2) . .
O5 Cu2 O2 95.8(2) . .
O6 Cu3 O5 173.4(2) . .
O6 Cu3 O7 81.8(2) . .
O5 Cu3 O7 92.3(2) . .
O6 Cu3 N3 92.9(2) . .
O5 Cu3 N3 93.7(2) . .
O7 Cu3 N3 156.7(2) . .
O6 Cu3 O4 105.27(19) . .
O5 Cu3 O4 72.74(18) . .
O7 Cu3 O4 100.4(2) . .
N3 Cu3 O4 102.8(2) . .
O8 Cu4 O7 171.1(2) . .
O8 Cu4 O9 79.7(2) . .
O7 Cu4 O9 94.3(2) . .
O8 Cu4 N4 90.9(2) . .
O7 Cu4 N4 94.3(2) . .
O9 Cu4 N4 168.3(2) . .
O8 Cu4 O6 112.8(2) . .
O7 Cu4 O6 73.90(19) . .
O9 Cu4 O6 94.3(2) . .
N4 Cu4 O6 95.8(3) . .
O10 Cu5 O9 176.0(2) . .
O10 Cu5 O11 82.29(19) . .
O9 Cu5 O11 94.2(2) . .
O10 Cu5 N5 90.2(2) . .
O9 Cu5 N5 93.7(2) . .
O11 Cu5 N5 155.6(2) . .
O10 Cu5 O8 106.11(19) . .
O9 Cu5 O8 72.27(19) . .
O11 Cu5 O8 95.6(2) . .
N5 Cu5 O8 108.8(2) . .
O12 Cu6 O11 174.8(2) . .
O12 Cu6 O13 81.1(2) . .
O11 Cu6 O13 94.8(2) . .
O12 Cu6 N6 92.6(2) . .
O11 Cu6 N6 92.4(2) . .
O13 Cu6 N6 156.1(2) . .
O12 Cu6 O10 102.80(19) . .
O11 Cu6 O10 74.11(18) . .
O13 Cu6 O10 95.6(2) . .
N6 Cu6 O10 108.3(2) . .
O14 Cu7 O13 173.9(2) . .
O14 Cu7 N7 92.8(2) . .
O13 Cu7 N7 92.7(2) . .
O14 Cu7 O15 82.64(19) . .
O13 Cu7 O15 93.5(2) . .
N7 Cu7 O15 153.7(2) . .
O14 Cu7 O12 102.4(2) . .
O13 Cu7 O12 73.38(19) . .
N7 Cu7 O12 109.0(2) . .
O15 Cu7 O12 97.29(19) . .
O16 Cu8 O15 172.5(2) . .
O16 Cu8 O17 81.2(2) . .
O15 Cu8 O17 92.2(2) . .
O16 Cu8 N8 93.5(2) . .
O15 Cu8 N8 94.0(2) . .
O17 Cu8 N8 159.3(2) . .
O16 Cu8 O14 103.42(19) . .
O15 Cu8 O14 74.06(18) . .
O17 Cu8 O14 99.3(2) . .
N8 Cu8 O14 101.4(2) . .
O18 Cu9 O17 172.1(2) 2_655 2_655
O18 Cu9 O19 80.7(2) 2_655 .
O17 Cu9 O19 95.0(2) 2_655 .
O18 Cu9 N9 90.0(2) 2_655 2_655
O17 Cu9 N9 93.2(2) 2_655 2_655
O19 Cu9 N9 166.8(2) . 2_655
O18 Cu9 O16 112.7(2) 2_655 2_655
O17 Cu9 O16 73.7(2) 2_655 2_655
O19 Cu9 O16 91.7(2) . 2_655
N9 Cu9 O16 100.6(2) 2_655 2_655
O20 Cu10 O19 172.5(2) . .
O20 Cu10 N10 92.9(2) . .
O19 Cu10 N10 94.2(2) . .
O20 Cu10 O1 81.4(2) . .
O19 Cu10 O1 93.0(2) . .
N10 Cu10 O1 156.1(2) . .
O20 Cu10 O18 102.8(2) . 2_655
O19 Cu10 O18 72.42(19) . 2_655
N10 Cu10 O18 109.7(2) . 2_655
O1 Cu10 O18 94.3(2) . 2_655
C1 O1 Cu1 120.9(5) . .
C1 O1 Cu10 125.9(4) . .
Cu1 O1 Cu10 107.3(2) . .
C14 O2 Cu1 127.5(5) . .
C14 O2 Cu2 130.3(4) . .
Cu1 O2 Cu2 93.9(2) . .
C15 O3 Cu2 119.3(4) . .
C15 O3 Cu1 125.2(4) . .
Cu2 O3 Cu1 107.9(3) . .
C28 O4 Cu2 128.7(5) . .
C28 O4 Cu3 134.0(4) . .
Cu2 O4 Cu3 96.08(19) . .
C29 O5 Cu3 120.1(4) . .
C29 O5 Cu2 125.6(4) . .
Cu3 O5 Cu2 106.1(2) . .
C42 O6 Cu3 129.1(6) . .
C42 O6 Cu4 125.2(4) . .
Cu3 O6 Cu4 95.1(2) . .
C43 O7 Cu4 118.1(5) . .
C43 O7 Cu3 124.3(4) . .
Cu4 O7 Cu3 104.9(2) . .
C56 O8 Cu4 129.2(4) . .
C56 O8 Cu5 132.6(4) . .
Cu4 O8 Cu5 97.8(2) . .
C57 O9 Cu5 117.3(4) . .
C57 O9 Cu4 131.7(4) . .
Cu5 O9 Cu4 108.0(2) . .
C70 O10 Cu5 129.1(4) . .
C70 O10 Cu6 133.5(4) . .
Cu5 O10 Cu6 96.23(18) . .
C71 O11 Cu6 121.0(5) . .
C71 O11 Cu5 128.4(4) . .
Cu6 O11 Cu5 106.1(2) . .
C84 O12 Cu6 127.4(5) . .
C84 O12 Cu7 133.5(4) . .
Cu6 O12 Cu7 96.13(19) . .
C85 O13 Cu7 120.8(5) . .
C85 O13 Cu6 129.4(4) . .
Cu7 O13 Cu6 106.6(2) . .
C98 O14 Cu7 128.1(5) . .
C98 O14 Cu8 131.4(4) . .
Cu7 O14 Cu8 94.52(19) . .
C99 O15 Cu8 119.2(4) . .
C99 O15 Cu7 126.2(4) . .
Cu8 O15 Cu7 106.6(2) . .
C112 O16 Cu8 126.8(5) . .
C112 O16 Cu9 134.3(4) . 2_655
Cu8 O16 Cu9 96.9(2) . 2_655
C113 O17 Cu9 120.8(5) . 2_655
C113 O17 Cu8 123.9(4) . .
Cu9 O17 Cu8 106.0(2) 2_655 .
C126 O18 Cu9 127.9(4) . 2_655
C126 O18 Cu10 132.9(4) . 2_655
Cu9 O18 Cu10 98.2(2) 2_655 2_655
C127 O19 Cu10 119.2(4) . .
C127 O19 Cu9 128.2(4) . .
Cu10 O19 Cu9 107.5(2) . .
C140 O20 Cu10 126.7(5) . .
C140 O20 Cu1 134.6(4) . .
Cu10 O20 Cu1 96.54(19) . .
C8 N1 C7 108.5(5) . .
C8 N1 Cu1 109.6(5) . .
C7 N1 Cu1 114.4(5) . .
C8 N1 H1A 108.0 . .
C7 N1 H1A 108.2 . .
Cu1 N1 H1A 108.0 . .
C21 N2 C22 108.9(5) . .
C21 N2 Cu2 114.4(5) . .
C22 N2 Cu2 108.7(5) . .
C21 N2 H2B 108.1 . .
C22 N2 H2B 108.1 . .
Cu2 N2 H2B 108.5 . .
C35 N3 C36 109.7(6) . .
C35 N3 Cu3 112.7(5) . .
C36 N3 Cu3 109.5(5) . .
C35 N3 H3B 108.1 . .
C36 N3 H3B 108.6 . .
Cu3 N3 H3B 108.2 . .
C50 N4 C49 110.6(7) . .
C50 N4 Cu4 111.8(7) . .
C49 N4 Cu4 111.3(5) . .
C50 N4 H4B 107.7 . .
C49 N4 H4B 107.8 . .
Cu4 N4 H4B 107.5 . .
C63 N5 C64 109.7(6) . .
C63 N5 Cu5 114.2(5) . .
C64 N5 Cu5 108.1(5) . .
C63 N5 H5B 108.1 . .
C64 N5 H5B 108.4 . .
Cu5 N5 H5B 108.1 . .
C78 N6 C77 109.9(6) . .
C78 N6 Cu6 109.7(5) . .
C77 N6 Cu6 114.1(5) . .
C78 N6 H6A 107.5 . .
C77 N6 H6A 107.8 . .
Cu6 N6 H6A 107.5 . .
C92 N7 C91 109.0(6) . .
C92 N7 Cu7 110.0(6) . .
C91 N7 Cu7 114.7(5) . .
C92 N7 H7C 108.0 . .
C91 N7 H7C 107.4 . .
Cu7 N7 H7C 107.6 . .
C106 N8 C105 107.7(6) . .
C106 N8 Cu8 109.4(5) . .
C105 N8 Cu8 112.4(5) . .
C106 N8 H8C 109.1 . .
C105 N8 H8C 109.0 . .
Cu8 N8 H8C 109.1 . .
C120 N9 C119 109.0(6) . .
C120 N9 Cu9 108.4(5) . 2_655
C119 N9 Cu9 115.2(5) . 2_655
C120 N9 H9A 107.8 . .
C119 N9 H9A 108.2 . .
Cu9 N9 H9A 108.1 2_655 .
C134 N10 C133 107.8(5) . .
C134 N10 Cu10 109.1(5) . .
C133 N10 Cu10 115.0(5) . .
C134 N10 H10L 108.2 . .
C133 N10 H10L 108.3 . .
Cu10 N10 H10L 108.3 . .
O1 C1 C6 119.2(7) . .
O1 C1 C2 120.7(8) . .
C6 C1 C2 120.1(8) . .
C3 C2 C1 118.9(9) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 121.2(9) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 121.0(9) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 118.6(9) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C1 C6 C5 120.1(8) . .
C1 C6 C7 118.6(8) . .
C5 C6 C7 121.3(9) . .
N1 C7 C6 109.7(6) . .
N1 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N1 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N1 C8 C9 113.2(6) . .
N1 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
N1 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C10 C9 C14 120.1(7) . .
C10 C9 C8 120.6(8) . .
C14 C9 C8 118.9(7) . .
C9 C10 C11 121.9(9) . .
C9 C10 H10F 119.1 . .
C11 C10 H10F 119.1 . .
C12 C11 C10 118.5(8) . .
C12 C11 H11G 120.7 . .
C10 C11 H11G 120.7 . .
C13 C12 C11 120.8(7) . .
C13 C12 H12B 119.6 . .
C11 C12 H12B 119.6 . .
C12 C13 C14 121.4(8) . .
C12 C13 H13B 119.3 . .
C14 C13 H13B 119.3 . .
O2 C14 C9 123.1(6) . .
O2 C14 C13 119.8(8) . .
C9 C14 C13 117.1(8) . .
O3 C15 C20 121.4(7) . .
O3 C15 C16 121.2(7) . .
C20 C15 C16 117.4(8) . .
C17 C16 C15 120.6(8) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 122.6(7) . .
C16 C17 H17A 118.7 . .
C18 C17 H17A 118.7 . .
C19 C18 C17 117.4(8) . .
C19 C18 H18A 121.3 . .
C17 C18 H18A 121.3 . .
C18 C19 C20 121.6(8) . .
C18 C19 H19A 119.2 . .
C20 C19 H19A 119.2 . .
C15 C20 C19 120.3(7) . .
C15 C20 C21 118.2(8) . .
C19 C20 C21 121.5(8) . .
N2 C21 C20 113.4(6) . .
N2 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
N2 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C23 C22 N2 114.2(6) . .
C23 C22 H22A 108.7 . .
N2 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
N2 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C24 C23 C28 120.1(7) . .
C24 C23 C22 119.2(7) . .
C28 C23 C22 120.6(6) . .
C25 C24 C23 122.7(7) . .
C25 C24 H24A 118.6 . .
C23 C24 H24A 118.6 . .
C24 C25 C26 118.3(7) . .
C24 C25 H25A 120.9 . .
C26 C25 H25A 120.9 . .
C25 C26 C27 120.5(7) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C26 C27 C28 121.4(7) . .
C26 C27 H27A 119.3 . .
C28 C27 H27A 119.3 . .
O4 C28 C23 123.1(6) . .
O4 C28 C27 120.0(7) . .
C23 C28 C27 116.8(7) . .
C34 C29 O5 120.4(7) . .
C34 C29 C30 118.9(8) . .
O5 C29 C30 120.7(8) . .
C31 C30 C29 121.0(9) . .
C31 C30 H30A 119.5 . .
C29 C30 H30A 119.5 . .
C32 C31 C30 119.9(9) . .
C32 C31 H31A 120.1 . .
C30 C31 H31A 120.1 . .
C31 C32 C33 120.4(10) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C34 C33 C32 119.9(9) . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C29 C34 C33 119.8(8) . .
C29 C34 C35 120.0(8) . .
C33 C34 C35 120.2(9) . .
N3 C35 C34 112.1(6) . .
N3 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
N3 C35 H35B 109.2 . .
C34 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C37 C36 N3 112.0(6) . .
C37 C36 H36A 109.2 . .
N3 C36 H36A 109.2 . .
C37 C36 H36B 109.2 . .
N3 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C42 C37 C38 119.4(8) . .
C42 C37 C36 122.4(8) . .
C38 C37 C36 118.1(9) . .
C39 C38 C37 120.8(10) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C40 C39 C38 118.7(9) . .
C40 C39 H39A 120.7 . .
C38 C39 H39A 120.7 . .
C39 C40 C41 122.2(10) . .
C39 C40 H40A 118.9 . .
C41 C40 H40A 118.9 . .
C40 C41 C42 119.7(10) . .
C40 C41 H41A 120.1 . .
C42 C41 H41A 120.1 . .
O6 C42 C37 121.5(7) . .
O6 C42 C41 119.4(9) . .
C37 C42 C41 119.1(8) . .
O7 C43 C48 120.4(8) . .
O7 C43 C44 120.2(9) . .
C48 C43 C44 119.1(9) . .
C45 C44 C43 118.7(11) . .
C45 C44 H44A 120.7 . .
C43 C44 H44A 120.7 . .
C46 C45 C44 123.8(12) . .
C46 C45 H45A 118.1 . .
C44 C45 H45A 118.1 . .
C45 C46 C47 118.2(12) . .
C45 C46 H46A 120.9 . .
C47 C46 H46A 120.9 . .
C46 C47 C48 122.5(11) . .
C46 C47 H47A 118.7 . .
C48 C47 H47A 118.7 . .
C43 C48 C49 119.2(9) . .
C43 C48 C47 117.1(9) . .
C49 C48 C47 123.4(10) . .
C48 C49 N4 112.0(8) . .
C48 C49 H49A 109.2 . .
N4 C49 H49A 109.2 . .
C48 C49 H49B 109.2 . .
N4 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
N4 C50 C51 113.9(8) . .
N4 C50 H50A 108.8 . .
C51 C50 H50A 108.8 . .
N4 C50 H50B 108.8 . .
C51 C50 H50B 108.8 . .
H50A C50 H50B 107.7 . .
C56 C51 C52 119.0(7) . .
C56 C51 C50 122.3(8) . .
C52 C51 C50 118.3(8) . .
C51 C52 C53 122.5(8) . .
C51 C52 H52A 118.7 . .
C53 C52 H52A 118.7 . .
C54 C53 C52 117.5(8) . .
C54 C53 H53A 121.2 . .
C52 C53 H53A 121.2 . .
C53 C54 C55 120.5(7) . .
C53 C54 H54A 119.8 . .
C55 C54 H54A 119.8 . .
C54 C55 C56 123.5(7) . .
C54 C55 H55A 118.3 . .
C56 C55 H55A 118.3 . .
O8 C56 C51 122.2(6) . .
O8 C56 C55 120.9(7) . .
C51 C56 C55 116.9(7) . .
O9 C57 C62 121.2(6) . .
O9 C57 C58 120.7(7) . .
C62 C57 C58 118.1(8) . .
C59 C58 C57 120.0(8) . .
C59 C58 H58A 120.0 . .
C57 C58 H58A 120.0 . .
C60 C59 C58 121.6(7) . .
C60 C59 H59A 119.2 . .
C58 C59 H59A 119.2 . .
C59 C60 C61 117.8(8) . .
C59 C60 H60A 121.1 . .
C61 C60 H60A 121.1 . .
C62 C61 C60 122.2(8) . .
C62 C61 H61A 118.9 . .
C60 C61 H61A 118.9 . .
C61 C62 C57 120.1(6) . .
C61 C62 C63 121.2(8) . .
C57 C62 C63 118.7(8) . .
C62 C63 N5 113.5(6) . .
C62 C63 H63A 108.9 . .
N5 C63 H63A 108.9 . .
C62 C63 H63B 108.9 . .
N5 C63 H63B 108.9 . .
H63A C63 H63B 107.7 . .
C65 C64 N5 112.4(6) . .
C65 C64 H64A 109.1 . .
N5 C64 H64A 109.1 . .
C65 C64 H64B 109.1 . .
N5 C64 H64B 109.1 . .
H64A C64 H64B 107.9 . .
C66 C65 C70 120.0(7) . .
C66 C65 C64 117.9(7) . .
C70 C65 C64 121.8(6) . .
C65 C66 C67 120.6(8) . .
C65 C66 H66A 119.7 . .
C67 C66 H66A 119.7 . .
C68 C67 C66 120.0(8) . .
C68 C67 H67A 120.0 . .
C66 C67 H67A 120.0 . .
C69 C68 C67 119.6(8) . .
C69 C68 H68A 120.2 . .
C67 C68 H68A 120.2 . .
C68 C69 C70 122.2(8) . .
C68 C69 H69A 118.9 . .
C70 C69 H69A 118.9 . .
O10 C70 C65 122.7(6) . .
O10 C70 C69 119.8(6) . .
C65 C70 C69 117.4(6) . .
O11 C71 C76 119.8(7) . .
O11 C71 C72 121.7(9) . .
C76 C71 C72 118.4(8) . .
C71 C72 C73 121.4(9) . .
C71 C72 H72A 119.3 . .
C73 C72 H72A 119.3 . .
C74 C73 C72 119.4(9) . .
C74 C73 H73A 120.3 . .
C72 C73 H73A 120.3 . .
C73 C74 C75 121.3(9) . .
C73 C74 H74A 119.4 . .
C75 C74 H74A 119.4 . .
C74 C75 C76 119.4(10) . .
C74 C75 H75A 120.3 . .
C76 C75 H75A 120.3 . .
C71 C76 C75 120.1(8) . .
C71 C76 C77 118.1(7) . .
C75 C76 C77 121.7(9) . .
C76 C77 N6 114.0(6) . .
C76 C77 H77A 108.8 . .
N6 C77 H77A 108.8 . .
C76 C77 H77B 108.8 . .
N6 C77 H77B 108.8 . .
H77A C77 H77B 107.7 . .
N6 C78 C79 113.7(6) . .
N6 C78 H78A 108.8 . .
C79 C78 H78A 108.8 . .
N6 C78 H78B 108.8 . .
C79 C78 H78B 108.8 . .
H78A C78 H78B 107.7 . .
C80 C79 C84 120.3(8) . .
C80 C79 C78 118.5(8) . .
C84 C79 C78 120.8(7) . .
C79 C80 C81 122.8(9) . .
C79 C80 H80A 118.6 . .
C81 C80 H80A 118.6 . .
C82 C81 C80 117.9(9) . .
C82 C81 H81A 121.1 . .
C80 C81 H81A 121.1 . .
C81 C82 C83 122.1(8) . .
C81 C82 H82A 118.9 . .
C83 C82 H82A 118.9 . .
C82 C83 C84 119.3(8) . .
C82 C83 H83A 120.3 . .
C84 C83 H83A 120.3 . .
O12 C84 C79 123.7(7) . .
O12 C84 C83 118.8(7) . .
C79 C84 C83 117.4(8) . .
O13 C85 C90 119.0(7) . .
O13 C85 C86 121.1(9) . .
C90 C85 C86 119.9(8) . .
C87 C86 C85 120.1(9) . .
C87 C86 H86A 119.9 . .
C85 C86 H86A 119.9 . .
C88 C87 C86 120.3(9) . .
C88 C87 H87A 119.8 . .
C86 C87 H87A 119.8 . .
C87 C88 C89 120.3(10) . .
C87 C88 H88A 119.9 . .
C89 C88 H88A 119.9 . .
C88 C89 C90 122.5(10) . .
C88 C89 H89A 118.7 . .
C90 C89 H89A 118.7 . .
C89 C90 C85 116.6(8) . .
C89 C90 C91 123.3(9) . .
C85 C90 C91 120.0(8) . .
C90 C91 N7 112.8(7) . .
C90 C91 H91A 109.0 . .
N7 C91 H91A 109.0 . .
C90 C91 H91B 109.0 . .
N7 C91 H91B 109.0 . .
H91A C91 H91B 107.8 . .
N7 C92 C93 113.1(7) . .
N7 C92 H92A 109.0 . .
C93 C92 H92A 109.0 . .
N7 C92 H92B 109.0 . .
C93 C92 H92B 109.0 . .
H92A C92 H92B 107.8 . .
C94 C93 C98 119.8(7) . .
C94 C93 C92 118.7(8) . .
C98 C93 C92 121.5(7) . .
C95 C94 C93 121.3(9) . .
C95 C94 H94A 119.3 . .
C93 C94 H94A 119.3 . .
C96 C95 C94 119.6(8) . .
C96 C95 H95A 120.2 . .
C94 C95 H95A 120.2 . .
C95 C96 C97 119.9(8) . .
C95 C96 H96A 120.1 . .
C97 C96 H96A 120.1 . .
C96 C97 C98 121.4(8) . .
C96 C97 H97A 119.3 . .
C98 C97 H97A 119.3 . .
O14 C98 C93 123.5(7) . .
O14 C98 C97 118.9(7) . .
C93 C98 C97 117.5(7) . .
C104 C99 O15 121.1(7) . .
C104 C99 C100 119.4(8) . .
O15 C99 C100 119.6(9) . .
C101 C100 C99 118.1(10) . .
C101 C100 H10J 120.9 . .
C99 C100 H10J 120.9 . .
C102 C101 C100 122.8(9) . .
C102 C101 H10H 118.6 . .
C100 C101 H10H 118.6 . .
C101 C102 C103 118.0(9) . .
C101 C102 H10I 121.0 . .
C103 C102 H10I 121.0 . .
C102 C103 C104 120.8(10) . .
C102 C103 H10K 119.6 . .
C104 C103 H10K 119.6 . .
C99 C104 C103 120.7(8) . .
C99 C104 C105 117.9(8) . .
C103 C104 C105 121.2(9) . .
N8 C105 C104 110.8(6) . .
N8 C105 H10D 109.5 . .
C104 C105 H10D 109.5 . .
N8 C105 H10E 109.5 . .
C104 C105 H10E 109.5 . .
H10D C105 H10E 108.1 . .
N8 C106 C107 113.8(6) . .
N8 C106 H10B 108.8 . .
C107 C106 H10B 108.8 . .
N8 C106 H10C 108.8 . .
C107 C106 H10C 108.8 . .
H10B C106 H10C 107.7 . .
C108 C107 C112 120.6(6) . .
C108 C107 C106 117.0(7) . .
C112 C107 C106 121.9(7) . .
C107 C108 C109 120.2(8) . .
C107 C108 H10A 119.9 . .
C109 C108 H10A 119.9 . .
C110 C109 C108 119.1(8) . .
C110 C109 H10G 120.4 . .
C108 C109 H10G 120.4 . .
C109 C110 C111 121.2(7) . .
C109 C110 H11C 119.4 . .
C111 C110 H11C 119.4 . .
C112 C111 C110 120.0(8) . .
C112 C111 H11B 120.0 . .
C110 C111 H11B 120.0 . .
O16 C112 C107 124.0(6) . .
O16 C112 C111 117.1(7) . .
C107 C112 C111 118.9(7) . .
O17 C113 C118 120.5(7) . .
O17 C113 C114 119.8(8) . .
C118 C113 C114 119.7(9) . .
C115 C114 C113 119.7(10) . .
C115 C114 H11H 120.1 . .
C113 C114 H11H 120.1 . .
C116 C115 C114 118.8(10) . .
C116 C115 H11D 120.6 . .
C114 C115 H11D 120.6 . .
C117 C116 C115 122.3(10) . .
C117 C116 H11I 118.9 . .
C115 C116 H11I 118.9 . .
C116 C117 C118 119.0(10) . .
C116 C117 H11A 120.5 . .
C118 C117 H11A 120.5 . .
C113 C118 C117 120.3(9) . .
C113 C118 C119 120.1(8) . .
C117 C118 C119 119.6(9) . .
C118 C119 N9 113.1(6) . .
C118 C119 H11E 109.0 . .
N9 C119 H11E 109.0 . .
C118 C119 H11F 109.0 . .
N9 C119 H11F 109.0 . .
H11E C119 H11F 107.8 . .
N9 C120 C121 116.4(6) . .
N9 C120 H12D 108.2 . .
C121 C120 H12D 108.2 . .
N9 C120 H12E 108.2 . .
C121 C120 H12E 108.2 . .
H12D C120 H12E 107.3 . .
C126 C121 C122 118.3(7) . .
C126 C121 C120 121.4(7) . .
C122 C121 C120 120.1(7) . .
C123 C122 C121 121.9(8) . .
C123 C122 H12G 119.0 . .
C121 C122 H12G 119.0 . .
C122 C123 C124 119.8(8) . .
C122 C123 H12H 120.1 . .
C124 C123 H12H 120.1 . .
C123 C124 C125 120.8(8) . .
C123 C124 H12I 119.6 . .
C125 C124 H12I 119.6 . .
C124 C125 C126 120.2(8) . .
C124 C125 H12C 119.9 . .
C126 C125 H12C 119.9 . .
O18 C126 C121 123.0(6) . .
O18 C126 C125 118.6(7) . .
C121 C126 C125 118.4(7) . .
O19 C127 C132 120.4(7) . .
O19 C127 C128 120.3(8) . .
C132 C127 C128 119.3(8) . .
C129 C128 C127 120.0(9) . .
C129 C128 H12F 120.0 . .
C127 C128 H12F 120.0 . .
C128 C129 C130 122.4(7) . .
C128 C129 H12A 118.8 . .
C130 C129 H12A 118.8 . .
C131 C130 C129 117.1(8) . .
C131 C130 H13F 121.4 . .
C129 C130 H13F 121.4 . .
C130 C131 C132 121.5(8) . .
C130 C131 H13C 119.3 . .
C132 C131 H13C 119.3 . .
C127 C132 C131 119.6(7) . .
C127 C132 C133 119.6(8) . .
C131 C132 C133 120.6(8) . .
N10 C133 C132 112.8(6) . .
N10 C133 H13D 109.0 . .
C132 C133 H13D 109.0 . .
N10 C133 H13E 109.0 . .
C132 C133 H13E 109.0 . .
H13D C133 H13E 107.8 . .
N10 C134 C135 114.5(6) . .
N10 C134 H13J 108.6 . .
C135 C134 H13J 108.6 . .
N10 C134 H13K 108.6 . .
C135 C134 H13K 108.6 . .
H13J C134 H13K 107.6 . .
C136 C135 C140 120.6(7) . .
C136 C135 C134 118.4(7) . .
C140 C135 C134 120.7(7) . .
C135 C136 C137 120.6(9) . .
C135 C136 H13I 119.7 . .
C137 C136 H13I 119.7 . .
C138 C137 C136 120.5(8) . .
C138 C137 H13L 119.8 . .
C136 C137 H13L 119.8 . .
C139 C138 C137 118.6(7) . .
C139 C138 H13H 120.7 . .
C137 C138 H13H 120.7 . .
C138 C139 C140 121.7(8) . .
C138 C139 H13A 119.1 . .
C140 C139 H13A 119.1 . .
O20 C140 C135 124.7(6) . .
O20 C140 C139 117.4(7) . .
C135 C140 C139 117.8(7) . .
C142 O26 H26B 109.3 . .
O26 C142 H14C 109.5 . .
O26 C142 H14D 109.5 . .
H14C C142 H14D 109.5 . .
O26 C142 H14E 109.5 . .
H14C C142 H14E 109.5 . .
H14D C142 H14E 109.5 . .
C144 O27 H27B 113.7 . .
O27 C144 H14I 109.5 . .
O27 C144 H14J 109.5 . .
H14I C144 H14J 109.5 . .
O27 C144 H14K 109.5 . .
H14I C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
Cl2 C141 Cl1 121.8(13) . .
Cl2 C141 H14A 106.9 . .
Cl1 C141 H14A 106.9 . .
Cl2 C141 H14B 106.9 . .
Cl1 C141 H14B 106.9 . .
H14A C141 H14B 106.7 . .
H21E O21 H21F 107.2 . .
H22E O22 H22F 107.6 . .
H23A O23 H23B 108.9 . .
H24B O24 H24C 109.5 . .
H25B O25 H25C 110.5 . .
H28A O28 H28B 109.1 . .
H29A O29 H29B 105.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.936(5) .
Cu1 O1 1.956(5) .
Cu1 O3 1.981(5) .
Cu1 N1 1.986(7) .
Cu1 O20 2.318(5) .
Cu2 O4 1.927(4) .
Cu2 O3 1.966(5) .
Cu2 N2 1.983(6) .
Cu2 O5 1.986(5) .
Cu2 O2 2.406(5) .
Cu3 O6 1.936(5) .
Cu3 O5 1.962(5) .
Cu3 O7 1.979(5) .
Cu3 N3 1.999(7) .
Cu3 O4 2.304(5) .
Cu4 O8 1.931(5) .
Cu4 O7 1.960(5) .
Cu4 O9 1.985(5) .
Cu4 N4 2.018(8) .
Cu4 O6 2.283(5) .
Cu5 O10 1.921(4) .
Cu5 O9 1.949(4) .
Cu5 O11 1.987(5) .
Cu5 N5 2.012(7) .
Cu5 O8 2.282(5) .
Cu6 O12 1.927(5) .
Cu6 O11 1.950(5) .
Cu6 O13 1.980(5) .
Cu6 N6 2.005(7) .
Cu6 O10 2.294(5) .
Cu7 O14 1.933(5) .
Cu7 O13 1.942(5) .
Cu7 N7 2.004(7) .
Cu7 O15 2.011(5) .
Cu7 O12 2.287(5) .
Cu8 O16 1.916(5) .
Cu8 O15 1.933(5) .
Cu8 O17 1.996(5) .
Cu8 N8 2.011(7) .
Cu8 O14 2.356(5) .
Cu9 O18 1.909(5) 2_655
Cu9 O17 1.944(5) 2_655
Cu9 O19 1.993(5) .
Cu9 N9 1.998(7) 2_655
Cu9 O16 2.276(5) 2_655
Cu10 O20 1.934(5) .
Cu10 O19 1.958(5) .
Cu10 N10 1.995(7) .
Cu10 O1 1.998(5) .
Cu10 O18 2.293(5) 2_655
O1 C1 1.359(9) .
O2 C14 1.346(9) .
O3 C15 1.352(9) .
O4 C28 1.328(9) .
O5 C29 1.375(9) .
O6 C42 1.336(10) .
O7 C43 1.374(10) .
O8 C56 1.330(9) .
O9 C57 1.366(9) .
O10 C70 1.336(8) .
O11 C71 1.339(9) .
O12 C84 1.337(9) .
O13 C85 1.353(9) .
O14 C98 1.315(9) .
O15 C99 1.375(9) .
O16 C112 1.372(9) .
O16 Cu9 2.276(5) 2_655
O17 C113 1.365(10) .
O17 Cu9 1.944(5) 2_655
O18 C126 1.364(9) .
O18 Cu9 1.909(5) 2_655
O18 Cu10 2.293(5) 2_655
O19 C127 1.382(9) .
O20 C140 1.347(9) .
N1 C8 1.464(9) .
N1 C7 1.498(9) .
N1 H1A 0.9101 .
N2 C21 1.490(9) .
N2 C22 1.502(9) .
N2 H2B 0.9100 .
N3 C35 1.496(9) .
N3 C36 1.531(9) .
N3 H3B 0.9102 .
N4 C50 1.414(12) .
N4 C49 1.529(9) .
N4 H4B 0.9098 .
N5 C63 1.496(9) .
N5 C64 1.513(9) .
N5 H5B 0.9102 .
N6 C78 1.459(9) .
N6 C77 1.499(9) .
N6 H6A 0.9100 .
N7 C92 1.469(10) .
N7 C91 1.505(10) .
N7 H7C 0.9099 .
N8 C106 1.482(9) .
N8 C105 1.520(9) .
N8 H8C 0.9101 .
N9 C120 1.481(10) .
N9 C119 1.506(9) .
N9 Cu9 1.998(7) 2_655
N9 H9A 0.9098 .
N10 C134 1.494(9) .
N10 C133 1.496(9) .
N10 H10L 0.9102 .
C1 C6 1.368(12) .
C1 C2 1.423(11) .
C2 C3 1.376(12) .
C2 H2A 0.9300 .
C3 C4 1.376(13) .
C3 H3A 0.9300 .
C4 C5 1.376(12) .
C4 H4A 0.9300 .
C5 C6 1.433(12) .
C5 H5A 0.9300 .
C6 C7 1.514(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.541(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.362(11) .
C9 C14 1.407(11) .
C10 C11 1.391(11) .
C10 H10F 0.9300 .
C11 C12 1.387(12) .
C11 H11G 0.9300 .
C12 C13 1.348(11) .
C12 H12B 0.9300 .
C13 C14 1.428(10) .
C13 H13B 0.9300 .
C15 C20 1.390(11) .
C15 C16 1.432(10) .
C16 C17 1.350(11) .
C16 H16A 0.9300 .
C17 C18 1.391(12) .
C17 H17A 0.9300 .
C18 C19 1.387(11) .
C18 H18A 0.9300 .
C19 C20 1.401(12) .
C19 H19A 0.9300 .
C20 C21 1.504(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.494(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.394(10) .
C23 C28 1.414(11) .
C24 C25 1.380(10) .
C24 H24A 0.9300 .
C25 C26 1.392(11) .
C25 H25A 0.9300 .
C26 C27 1.402(10) .
C26 H26A 0.9300 .
C27 C28 1.422(10) .
C27 H27A 0.9300 .
C29 C34 1.357(11) .
C29 C30 1.399(10) .
C30 C31 1.397(12) .
C30 H30A 0.9300 .
C31 C32 1.312(13) .
C31 H31A 0.9300 .
C32 C33 1.416(13) .
C32 H32A 0.9300 .
C33 C34 1.390(12) .
C33 H33A 0.9300 .
C34 C35 1.498(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.496(11) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C42 1.385(12) .
C37 C38 1.423(12) .
C38 C39 1.407(12) .
C38 H38A 0.9300 .
C39 C40 1.351(14) .
C39 H39A 0.9300 .
C40 C41 1.401(13) .
C40 H40A 0.9300 .
C41 C42 1.416(11) .
C41 H41A 0.9300 .
C43 C48 1.419(12) .
C43 C44 1.427(12) .
C44 C45 1.412(14) .
C44 H44A 0.9300 .
C45 C46 1.359(17) .
C45 H45A 0.9300 .
C46 C47 1.364(18) .
C46 H46A 0.9300 .
C47 C48 1.469(15) .
C47 H47A 0.9300 .
C48 C49 1.442(13) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.507(12) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C56 1.388(11) .
C51 C52 1.391(11) .
C52 C53 1.417(11) .
C52 H52A 0.9300 .
C53 C54 1.352(12) .
C53 H53A 0.9300 .
C54 C55 1.363(10) .
C54 H54A 0.9300 .
C55 C56 1.410(10) .
C55 H55A 0.9300 .
C57 C62 1.387(11) .
C57 C58 1.428(10) .
C58 C59 1.387(11) .
C58 H58A 0.9300 .
C59 C60 1.375(11) .
C59 H59A 0.9300 .
C60 C61 1.397(10) .
C60 H60A 0.9300 .
C61 C62 1.383(11) .
C61 H61A 0.9300 .
C62 C63 1.493(10) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.495(10) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.379(11) .
C65 C70 1.407(10) .
C66 C67 1.404(12) .
C66 H66A 0.9300 .
C67 C68 1.378(13) .
C67 H67A 0.9300 .
C68 C69 1.360(11) .
C68 H68A 0.9300 .
C69 C70 1.423(10) .
C69 H69A 0.9300 .
C71 C76 1.393(12) .
C71 C72 1.398(11) .
C72 C73 1.410(12) .
C72 H72A 0.9300 .
C73 C74 1.355(13) .
C73 H73A 0.9300 .
C74 C75 1.394(13) .
C74 H74A 0.9300 .
C75 C76 1.421(11) .
C75 H75A 0.9300 .
C76 C77 1.492(11) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.515(11) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.372(12) .
C79 C84 1.412(11) .
C80 C81 1.393(12) .
C80 H80A 0.9300 .
C81 C82 1.360(13) .
C81 H81A 0.9300 .
C82 C83 1.414(12) .
C82 H82A 0.9300 .
C83 C84 1.430(10) .
C83 H83A 0.9300 .
C85 C90 1.404(12) .
C85 C86 1.415(11) .
C86 C87 1.383(12) .
C86 H86A 0.9300 .
C87 C88 1.337(13) .
C87 H87A 0.9300 .
C88 C89 1.387(14) .
C88 H88A 0.9300 .
C89 C90 1.392(12) .
C89 H89A 0.9300 .
C90 C91 1.464(12) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.526(11) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.402(11) .
C93 C98 1.403(12) .
C94 C95 1.401(13) .
C94 H94A 0.9300 .
C95 C96 1.379(13) .
C95 H95A 0.9300 .
C96 C97 1.395(11) .
C96 H96A 0.9300 .
C97 C98 1.434(11) .
C97 H97A 0.9300 .
C99 C104 1.359(12) .
C99 C100 1.428(11) .
C100 C101 1.378(13) .
C100 H10J 0.9300 .
C101 C102 1.375(14) .
C101 H10H 0.9300 .
C102 C103 1.385(13) .
C102 H10I 0.9300 .
C103 C104 1.394(12) .
C103 H10K 0.9300 .
C104 C105 1.531(11) .
C105 H10D 0.9700 .
C105 H10E 0.9700 .
C106 C107 1.540(9) .
C106 H10B 0.9700 .
C106 H10C 0.9700 .
C107 C108 1.377(10) .
C107 C112 1.390(11) .
C108 C109 1.415(10) .
C108 H10A 0.9300 .
C109 C110 1.351(11) .
C109 H10G 0.9300 .
C110 C111 1.399(10) .
C110 H11C 0.9300 .
C111 C112 1.394(10) .
C111 H11B 0.9300 .
C113 C118 1.384(12) .
C113 C114 1.422(11) .
C114 C115 1.398(13) .
C114 H11H 0.9300 .
C115 C116 1.395(15) .
C115 H11D 0.9300 .
C116 C117 1.373(14) .
C116 H11I 0.9300 .
C117 C118 1.412(13) .
C117 H11A 0.9300 .
C118 C119 1.489(12) .
C119 H11E 0.9700 .
C119 H11F 0.9700 .
C120 C121 1.492(11) .
C120 H12D 0.9700 .
C120 H12E 0.9700 .
C121 C126 1.395(11) .
C121 C122 1.397(11) .
C122 C123 1.346(11) .
C122 H12G 0.9300 .
C123 C124 1.360(12) .
C123 H12H 0.9300 .
C124 C125 1.365(11) .
C124 H12I 0.9300 .
C125 C126 1.409(10) .
C125 H12C 0.9300 .
C127 C132 1.388(11) .
C127 C128 1.400(10) .
C128 C129 1.358(11) .
C128 H12F 0.9300 .
C129 C130 1.403(12) .
C129 H12A 0.9300 .
C130 C131 1.388(11) .
C130 H13F 0.9300 .
C131 C132 1.400(11) .
C131 H13C 0.9300 .
C132 C133 1.520(10) .
C133 H13D 0.9700 .
C133 H13E 0.9700 .
C134 C135 1.518(10) .
C134 H13J 0.9700 .
C134 H13K 0.9700 .
C135 C136 1.383(10) .
C135 C140 1.400(11) .
C136 C137 1.406(12) .
C136 H13I 0.9300 .
C137 C138 1.393(12) .
C137 H13L 0.9300 .
C138 C139 1.393(11) .
C138 H13H 0.9300 .
C139 C140 1.431(10) .
C139 H13A 0.9300 .
O26 C142 1.21(2) .
O26 H26B 0.8501 .
C142 H14C 0.9600 .
C142 H14D 0.9600 .
C142 H14E 0.9600 .
O27 C144 1.364(17) .
O27 H27B 0.8502 .
C144 H14I 0.9600 .
C144 H14J 0.9600 .
C144 H14K 0.9600 .
Cl1 C141 1.668(17) .
Cl2 C141 1.598(16) .
C141 H14A 0.9700 .
C141 H14B 0.9700 .
O21 H21E 0.8497 .
O21 H21F 0.8502 .
O22 H22E 0.8503 .
O22 H22F 0.8499 .
O23 H23A 0.8500 .
O23 H23B 0.8501 .
O24 H24B 0.8497 .
O24 H24C 0.8502 .
O25 H25B 0.8503 .
O25 H25C 0.8500 .
O28 H28A 0.8498 .
O28 H28B 0.8496 .
O29 H29A 0.8499 .
O29 H29B 0.8498 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.218 0.250 2040 51 ' '
2 0.000 0.782 0.750 2040 55 ' '
3 0.175 0.527 0.043 26 2 ' '
4 0.175 0.473 0.543 26 2 ' '
5 0.250 0.250 0.500 101 4 ' '
6 0.250 0.750 1.000 101 5 ' '
7 0.500 0.718 0.250 2041 51 ' '
8 0.500 0.282 0.750 2040 55 ' '
9 0.325 0.027 0.457 26 2 ' '
10 0.325 0.973 0.957 26 1 ' '
11 0.675 0.027 0.043 26 2 ' '
12 0.675 0.973 0.543 26 2 ' '
13 0.750 0.750 0.500 101 4 ' '
14 0.750 0.250 1.000 101 5 ' '
15 0.825 0.527 0.457 26 2 ' '
16 0.825 0.473 0.957 26 1 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139168296
