#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:46:20 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059922.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_7059922
loop_
_publ_author_name
'Ahmed, Naushad'
'Tripathi, Shalini'
'Sarkar, Arup'
'Ansari, Kamal Uddin'
'Das, Chinmoy'
'Prajesh, Neetu'
'Horike, Satoshi'
'Boomishankar, Ramamoorthy'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Chiral tetranuclear copper(ii) complexes: synthesis, optical and magnetic
 properties
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16845
_journal_page_last               16855
_journal_paper_doi               10.1039/D0NJ02856H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C76.5 H59 Cl0.75 Cu4 N4 O8'
_chemical_formula_weight         1443.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.870(4)
_cell_length_b                   13.090(3)
_cell_length_c                   23.560(5)
_cell_measurement_reflns_used    3424
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.54
_cell_volume                     6745(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24941
_diffrn_reflns_point_group_measured_fraction_full 0.819
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         0.864
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2955
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Flack x determined using 2200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1437P)²+5.9568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.660
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                7314
_reflns_number_total             9428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02856h2.cif
_cod_data_source_block           cu4r
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059922.cif.
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C76.50 H59 Cl0.75 Cu4 N4 O8'
_cod_database_code               7059922
_shelx_shelxl_version_number     2018/3
_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   0.867
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 1.23975(7) 0.98511(13) 1.18128(7) 0.0287(4) Uani 1 1 d . . . . .
Cu2 Cu 1.30764(7) 0.81911(12) 1.24667(7) 0.0257(4) Uani 1 1 d . . . . .
Cu1 Cu 1.15972(8) 0.80078(13) 1.23207(7) 0.0323(5) Uani 1 1 d . . . . .
Cu3 Cu 1.21706(8) 0.93445(14) 1.32449(7) 0.0312(5) Uani 1 1 d . . . . .
O151 O 1.2042(5) 1.0000(9) 1.1093(5) 0.047(3) Uani 1 1 d . . . . .
O152 O 1.2875(4) 0.9651(7) 1.2503(4) 0.023(2) Uani 1 1 d . . . . .
O51 O 1.3722(5) 0.8372(8) 1.1948(4) 0.033(2) Uani 1 1 d . . . . .
O52 O 1.2390(4) 0.7949(7) 1.2964(4) 0.029(2) Uani 1 1 d . . . . .
O11 O 1.1018(5) 0.7530(8) 1.2843(4) 0.037(3) Uani 1 1 d . . . . .
O12 O 1.2260(4) 0.8401(7) 1.1807(4) 0.027(2) Uani 1 1 d . . . . .
O111 O 1.2718(5) 0.9267(9) 1.3868(4) 0.039(3) Uani 1 1 d . . . . .
O112 O 1.1618(4) 0.9456(8) 1.2618(4) 0.032(2) Uani 1 1 d . . . . .
N151 N 1.2707(5) 1.1236(9) 1.1855(5) 0.028(3) Uani 1 1 d . . . . .
N51 N 1.3318(5) 0.6849(9) 1.2677(5) 0.030(3) Uani 1 1 d . . . . .
N11 N 1.1315(5) 0.7157(9) 1.1725(4) 0.027(3) Uani 1 1 d . . . . .
N111 N 1.1721(6) 1.0484(10) 1.3553(6) 0.038(3) Uani 1 1 d . . . . .
C151 C 1.2016(7) 1.0844(13) 1.0783(8) 0.044(4) Uani 1 1 d . . . . .
C160 C 1.2253(7) 1.1781(12) 1.0951(7) 0.034(4) Uani 1 1 d . . . . .
C159 C 1.2206(7) 1.2653(11) 1.0573(7) 0.036(4) Uani 1 1 d . . . . .
H159 H 1.238074 1.328871 1.067905 0.044 Uiso 1 1 calc R U . . .
C158 C 1.1907(8) 1.2559(13) 1.0058(7) 0.044(4) Uani 1 1 d . . . . .
H158 H 1.183529 1.315270 0.983595 0.053 Uiso 1 1 calc R U . . .
C157 C 1.1706(7) 1.1603(15) 0.9856(7) 0.045(4) Uani 1 1 d . . . . .
C156 C 1.1465(9) 1.1513(17) 0.9322(8) 0.059(5) Uani 1 1 d . . . . .
H156 H 1.139672 1.210615 0.909864 0.071 Uiso 1 1 calc R U . . .
C155 C 1.1312(10) 1.0499(18) 0.9094(9) 0.068(6) Uani 1 1 d . . . . .
H155 H 1.115786 1.042448 0.871908 0.081 Uiso 1 1 calc R U . . .
C154 C 1.1399(10) 0.9642(17) 0.9445(7) 0.068(6) Uani 1 1 d . . . . .
H154 H 1.130941 0.897665 0.930668 0.081 Uiso 1 1 calc R U . . .
C153 C 1.1617(9) 0.9774(16) 0.9999(8) 0.058(5) Uani 1 1 d . . . . .
H153 H 1.165827 0.919350 1.023848 0.069 Uiso 1 1 calc R U . . .
C152 C 1.1776(8) 1.0730(13) 1.0209(7) 0.045(4) Uani 1 1 d . . . . .
C161 C 1.2587(6) 1.1931(11) 1.1467(6) 0.031(3) Uani 1 1 d . . . . .
H161 H 1.273786 1.260049 1.153641 0.038 Uiso 1 1 calc R U . . .
C162 C 1.3045(7) 1.1459(12) 1.2367(8) 0.041(4) Uani 1 1 d . . . . .
C163 C 1.3606(8) 1.2238(16) 1.2233(9) 0.0400(14) Uiso 0.512(18) 1 d G U P A 1
C168 C 1.3757(9) 1.2891(17) 1.2677(8) 0.0400(14) Uiso 0.512(18) 1 d G U P A 1
H168 H 1.349921 1.293554 1.299986 0.048 Uiso 0.512(18) 1 calc R U P A 1
C167 C 1.4285(10) 1.3480(15) 1.2648(8) 0.0400(14) Uiso 0.512(18) 1 d G U P A 1
H167 H 1.438795 1.392671 1.295111 0.048 Uiso 0.512(18) 1 calc R U P A 1
C166 C 1.4662(8) 1.3415(15) 1.2175(9) 0.0400(14) Uiso 0.512(18) 1 d G U P A 1
H166 H 1.502264 1.381787 1.215525 0.048 Uiso 0.512(18) 1 calc R U P A 1
C165 C 1.4511(8) 1.2762(16) 1.1731(8) 0.0400(14) Uiso 0.512(18) 1 d G U P A 1
H165 H 1.476859 1.271786 1.140813 0.048 Uiso 0.512(18) 1 calc R U P A 1
C164 C 1.3983(9) 1.2173(15) 1.1760(8) 0.0400(14) Uiso 0.512(18) 1 d G U P A 1
H164 H 1.387984 1.172668 1.145687 0.048 Uiso 0.512(18) 1 calc R U P A 1
C23A C 1.3490(10) 1.2233(19) 1.2427(11) 0.0524(14) Uiso 0.488(18) 1 d G U P A 2
C24A C 1.3504(10) 1.296(2) 1.2859(10) 0.0524(14) Uiso 0.488(18) 1 d G U P A 2
H24A H 1.318061 1.298833 1.312652 0.063 Uiso 0.488(18) 1 calc R U P A 2
C25A C 1.3993(12) 1.3632(17) 1.2900(10) 0.0524(14) Uiso 0.488(18) 1 d G U P A 2
H25A H 1.400250 1.412661 1.319479 0.063 Uiso 0.488(18) 1 calc R U P A 2
C26A C 1.4466(10) 1.3586(17) 1.2508(11) 0.0524(14) Uiso 0.488(18) 1 d G U P A 2
H26A H 1.480005 1.404768 1.253596 0.063 Uiso 0.488(18) 1 calc R U P A 2
C27A C 1.4452(10) 1.2863(19) 1.2076(11) 0.0524(14) Uiso 0.488(18) 1 d G U P A 2
H27A H 1.477570 1.283046 1.180887 0.063 Uiso 0.488(18) 1 calc R U P A 2
C28A C 1.3964(11) 1.2186(18) 1.2036(10) 0.0524(14) Uiso 0.488(18) 1 d G U P A 2
H28A H 1.395380 1.169217 1.174060 0.063 Uiso 0.488(18) 1 calc R U P A 2
C169 C 1.3331(7) 1.0445(12) 1.2550(7) 0.033(4) Uani 1 1 d . . . . .
H16A H 1.368477 1.028166 1.230511 0.040 Uiso 1 1 calc R U . . .
H16B H 1.347721 1.049438 1.294741 0.040 Uiso 1 1 calc R U . . .
C51 C 1.4178(6) 0.7767(10) 1.1884(5) 0.025(3) Uani 1 1 d . . . . .
C52 C 1.4274(7) 0.6843(12) 1.2164(6) 0.032(3) Uani 1 1 d . . . . .
C53 C 1.4817(8) 0.6254(14) 1.2074(8) 0.051(5) Uani 1 1 d . . . . .
H53 H 1.487841 0.563850 1.228062 0.061 Uiso 1 1 calc R U . . .
C54 C 1.5250(9) 0.6573(16) 1.1692(9) 0.064(6) Uani 1 1 d . . . . .
H54 H 1.559823 0.615772 1.162161 0.077 Uiso 1 1 calc R U . . .
C55 C 1.5184(7) 0.7526(13) 1.1396(7) 0.039(4) Uani 1 1 d . . . . .
C56 C 1.5618(8) 0.7828(15) 1.1006(7) 0.049(5) Uani 1 1 d . . . . .
H56 H 1.597530 0.742705 1.095293 0.059 Uiso 1 1 calc R U . . .
C57 C 1.5537(8) 0.8681(19) 1.0704(7) 0.059(6) Uani 1 1 d . . . . .
H57 H 1.583951 0.887539 1.043609 0.070 Uiso 1 1 calc R U . . .
C58 C 1.5020(8) 0.9294(15) 1.0772(6) 0.046(4) Uani 1 1 d . . . . .
H58 H 1.496845 0.990119 1.055594 0.055 Uiso 1 1 calc R U . . .
C59 C 1.4595(8) 0.8998(12) 1.1154(7) 0.040(4) Uani 1 1 d . . . . .
H59 H 1.424040 0.940564 1.120890 0.048 Uiso 1 1 calc R U . . .
C60 C 1.4669(6) 0.8087(11) 1.1476(6) 0.030(3) Uani 1 1 d . . . . .
C61 C 1.3842(7) 0.6428(12) 1.2537(6) 0.034(4) Uani 1 1 d . . . . .
H61 H 1.393653 0.578595 1.270421 0.041 Uiso 1 1 calc R U . . .
C62 C 1.2890(7) 0.6312(10) 1.3060(6) 0.030(3) Uani 1 1 d . . . . .
H62 H 1.313789 0.595864 1.335836 0.036 Uiso 1 1 calc R U . . .
C63 C 1.2500(4) 0.5499(7) 1.2755(4) 0.038(3) Uani 1 1 d G U . . .
C64 C 1.2126(5) 0.4898(8) 1.3095(3) 0.047(3) Uani 1 1 d G U . . .
H64 H 1.211550 0.500700 1.349353 0.056 Uiso 1 1 calc R U . . .
C65 C 1.1768(5) 0.4136(8) 1.2852(5) 0.055(4) Uani 1 1 d G U . . .
H65 H 1.151267 0.372543 1.308435 0.066 Uiso 1 1 calc R U . . .
C66 C 1.1784(5) 0.3977(8) 1.2269(5) 0.056(4) Uani 1 1 d G U . . .
H66 H 1.153876 0.345625 1.210283 0.067 Uiso 1 1 calc R U . . .
C67 C 1.2157(6) 0.4578(8) 1.1929(3) 0.054(4) Uani 1 1 d G U . . .
H67 H 1.216769 0.446864 1.153048 0.065 Uiso 1 1 calc R U . . .
C68 C 1.2515(5) 0.5339(7) 1.2172(4) 0.043(3) Uani 1 1 d G U . . .
H68 H 1.277053 0.575023 1.193964 0.051 Uiso 1 1 calc R U . . .
C69 C 1.2515(7) 0.7132(12) 1.3348(6) 0.031(3) Uani 1 1 d . . . . .
H69A H 1.212493 0.683450 1.348273 0.037 Uiso 1 1 calc R U . . .
H69B H 1.274029 0.739695 1.368134 0.037 Uiso 1 1 calc R U . . .
C11 C 1.0690(6) 0.6710(12) 1.2787(6) 0.031(3) Uani 1 1 d . . . . .
C12 C 1.0659(7) 0.6084(12) 1.2307(6) 0.032(3) Uani 1 1 d . . . . .
C13 C 1.0307(7) 0.5178(12) 1.2311(7) 0.038(4) Uani 1 1 d . . . . .
H13 H 1.031132 0.474402 1.198817 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9966(7) 0.4916(12) 1.2761(6) 0.037(4) Uani 1 1 d . . . . .
H14 H 0.973974 0.429660 1.275244 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9937(7) 0.5525(13) 1.3232(6) 0.037(4) Uani 1 1 d . . . . .
C16 C 0.9574(8) 0.5296(15) 1.3713(7) 0.049(5) Uani 1 1 d . . . . .
H16 H 0.932780 0.469786 1.371075 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9569(9) 0.5923(16) 1.4183(7) 0.060(6) Uani 1 1 d . . . . .
H17 H 0.933667 0.573928 1.450797 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9906(11) 0.6824(17) 1.4180(8) 0.071(7) Uani 1 1 d . . . . .
H18 H 0.987969 0.728120 1.449242 0.085 Uiso 1 1 calc R U . . .
C19 C 1.0275(8) 0.7056(15) 1.3728(6) 0.046(4) Uani 1 1 d . . . . .
H19 H 1.051124 0.766448 1.373307 0.055 Uiso 1 1 calc R U . . .
C20 C 1.0305(7) 0.6411(12) 1.3268(6) 0.030(3) Uani 1 1 d . . . . .
C21 C 1.0961(7) 0.6401(12) 1.1776(6) 0.036(4) Uani 1 1 d . . . . .
H21 H 1.088232 0.600452 1.144542 0.043 Uiso 1 1 calc R U . . .
C22 C 1.1543(7) 0.7556(12) 1.1176(6) 0.031(3) Uani 1 1 d . . . . .
H22 H 1.132369 0.821342 1.110204 0.037 Uiso 1 1 calc R U . . .
C23 C 1.1439(5) 0.6883(9) 1.0667(4) 0.044(4) Uani 1 1 d G . . . .
C24 C 1.1816(5) 0.6054(9) 1.0554(6) 0.056(5) Uani 1 1 d G . . . .
H24 H 1.212175 0.585845 1.081967 0.067 Uiso 1 1 calc R U . . .
C25 C 1.1747(7) 0.5510(9) 1.0051(7) 0.104(11) Uani 1 1 d G . . . .
H25 H 1.200462 0.494258 0.997342 0.125 Uiso 1 1 calc R U . . .
C26 C 1.1300(9) 0.5795(13) 0.9661(5) 0.103(12) Uani 1 1 d G . . . .
H26 H 1.125238 0.542316 0.931783 0.124 Uiso 1 1 calc R U . . .
C27 C 1.0923(7) 0.6624(14) 0.9775(5) 0.126(15) Uani 1 1 d G . . . .
H27 H 1.061725 0.681959 0.950849 0.151 Uiso 1 1 calc R U . . .
C28 C 1.0992(6) 0.7169(11) 1.0277(6) 0.072(7) Uani 1 1 d G . . . .
H28 H 1.073436 0.773546 1.035476 0.087 Uiso 1 1 calc R U . . .
C29 C 1.2217(6) 0.7823(11) 1.1283(6) 0.031(3) Uani 1 1 d . . . . .
H29A H 1.246277 0.718937 1.131352 0.038 Uiso 1 1 calc R U . . .
H29B H 1.237861 0.823277 1.096381 0.038 Uiso 1 1 calc R U . . .
C111 C 1.2746(7) 0.9899(15) 1.4287(6) 0.044(3) Uani 1 1 d . U . . .
C112 C 1.2371(8) 1.0744(16) 1.4366(7) 0.053(4) Uani 1 1 d . U . . .
C113 C 1.2445(10) 1.1389(18) 1.4845(8) 0.067(4) Uani 1 1 d . U . . .
H113 H 1.217783 1.195383 1.489638 0.080 Uiso 1 1 calc R U . . .
C114 C 1.2912(10) 1.1199(19) 1.5245(8) 0.070(4) Uani 1 1 d . U . . .
H114 H 1.297783 1.165901 1.555107 0.084 Uiso 1 1 calc R U . . .
C115 C 1.3282(9) 1.0322(19) 1.5187(7) 0.062(4) Uani 1 1 d . U . . .
C116 C 1.3742(9) 1.009(2) 1.5590(8) 0.070(4) Uani 1 1 d . U . . .
H116 H 1.381330 1.055046 1.589500 0.084 Uiso 1 1 calc R U . . .
C117 C 1.4082(9) 0.923(2) 1.5553(8) 0.073(4) Uani 1 1 d . U . . .
H117 H 1.437506 0.908154 1.583882 0.088 Uiso 1 1 calc R U . . .
C118 C 1.4004(9) 0.8552(19) 1.5088(8) 0.065(4) Uani 1 1 d . U . . .
H118 H 1.424677 0.795331 1.505437 0.078 Uiso 1 1 calc R U . . .
C119 C 1.3567(8) 0.8785(17) 1.4689(8) 0.056(4) Uani 1 1 d . U . . .
H119 H 1.351311 0.834044 1.437400 0.068 Uiso 1 1 calc R U . . .
C120 C 1.3203(7) 0.9647(15) 1.4731(6) 0.047(3) Uani 1 1 d . U . . .
C121 C 1.1877(8) 1.0989(15) 1.3994(7) 0.049(4) Uani 1 1 d . . . . .
H121 H 1.164310 1.157959 1.408199 0.058 Uiso 1 1 calc R U . . .
C122 C 1.1197(7) 1.0823(12) 1.3181(7) 0.039(4) Uani 1 1 d . . . . .
H122 H 1.132782 1.140794 1.293681 0.047 Uiso 1 1 calc R U . . .
C123 C 1.0628(5) 1.1107(9) 1.3505(5) 0.045(4) Uani 1 1 d G . . . .
C124 C 1.0327(6) 1.2011(8) 1.3371(6) 0.055(5) Uani 1 1 d G . . . .
H124 H 1.049879 1.246780 1.310150 0.066 Uiso 1 1 calc R U . . .
C125 C 0.9776(6) 1.2248(10) 1.3632(7) 0.085(7) Uani 1 1 d G . . . .
H125 H 0.957034 1.286617 1.354062 0.102 Uiso 1 1 calc R U . . .
C126 C 0.9525(5) 1.1580(12) 1.4026(6) 0.075(7) Uani 1 1 d G . . . .
H126 H 0.914777 1.174175 1.420472 0.090 Uiso 1 1 calc R U . . .
C127 C 0.9825(6) 1.0675(11) 1.4160(6) 0.092(8) Uani 1 1 d G . . . .
H127 H 0.965365 1.021896 1.442971 0.110 Uiso 1 1 calc R U . . .
C128 C 1.0377(6) 1.0439(9) 1.3899(6) 0.074(7) Uani 1 1 d G . . . .
H128 H 1.058211 0.982058 1.399060 0.089 Uiso 1 1 calc R U . . .
C129 C 1.1062(7) 0.9884(13) 1.2809(7) 0.038(4) Uani 1 1 d . . . . .
H12A H 1.083210 0.937093 1.303186 0.046 Uiso 1 1 calc R U . . .
H12B H 1.080803 1.008723 1.247981 0.046 Uiso 1 1 calc R U . . .
Cl3S Cl 1.4835(6) 1.4601(9) 1.9409(5) 0.023(3) Uiso 0.25 1 d . . P . .
C2S C 1.500000 1.542(6) 2.000000 0.081(19) Uiso 0.5 2 d S . P . .
Cl1S Cl 0.8888(6) 0.8540(10) 1.5128(6) 0.026(3) Uiso 0.25 1 d . . P . .
Cl2S Cl 0.8072(8) 0.9036(13) 1.4225(7) 0.047(4) Uiso 0.25 1 d . . P . .
C1S C 0.864(2) 0.824(4) 1.440(2) 0.023(11) Uiso 0.25 1 d . . P . .
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'
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'
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'
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
_geom_angle_publ_flag
O151 Cu4 O12 91.8(4) . . ?
O151 Cu4 N151 95.4(5) . . ?
O12 Cu4 N151 168.2(4) . . ?
O151 Cu4 O152 171.8(5) . . ?
O12 Cu4 O152 87.5(4) . . ?
N151 Cu4 O152 84.1(4) . . ?
O151 Cu4 Cu2 137.1(4) . . ?
O12 Cu4 Cu2 51.3(3) . . ?
N151 Cu4 Cu2 118.1(3) . . ?
O152 Cu4 Cu2 39.0(3) . . ?
O51 Cu2 N51 94.4(5) . . ?
O51 Cu2 O52 176.4(4) . . ?
N51 Cu2 O52 84.6(5) . . ?
O51 Cu2 O152 94.3(4) . . ?
N51 Cu2 O152 162.0(4) . . ?
O52 Cu2 O152 87.6(4) . . ?
O51 Cu2 O12 97.1(4) . . ?
N51 Cu2 O12 119.0(4) . . ?
O52 Cu2 O12 80.3(3) . . ?
O152 Cu2 O12 75.4(3) . . ?
O51 Cu2 Cu4 87.0(3) . . ?
N51 Cu2 Cu4 157.8(4) . . ?
O52 Cu2 Cu4 92.6(3) . . ?
O152 Cu2 Cu4 38.7(2) . . ?
O12 Cu2 Cu4 39.1(2) . . ?
O11 Cu1 N11 94.0(5) . . ?
O11 Cu1 O12 174.1(5) . . ?
N11 Cu1 O12 86.4(4) . . ?
O11 Cu1 O112 95.7(4) . . ?
N11 Cu1 O112 144.6(5) . . ?
O12 Cu1 O112 87.2(4) . . ?
O11 Cu1 O52 93.8(4) . . ?
N11 Cu1 O52 135.4(4) . . ?
O12 Cu1 O52 81.8(4) . . ?
O112 Cu1 O52 77.7(4) . . ?
O11 Cu1 Cu3 90.0(3) . . ?
N11 Cu1 Cu3 174.8(4) . . ?
O12 Cu1 Cu3 89.2(3) . . ?
O112 Cu1 Cu3 37.6(3) . . ?
O52 Cu1 Cu3 40.9(2) . . ?
O111 Cu3 O112 178.7(5) . . ?
O111 Cu3 N111 94.1(5) . . ?
O112 Cu3 N111 84.8(5) . . ?
O111 Cu3 O52 93.2(4) . . ?
O112 Cu3 O52 88.0(4) . . ?
N111 Cu3 O52 162.3(5) . . ?
O111 Cu3 O152 99.8(4) . . ?
O112 Cu3 O152 80.1(4) . . ?
N111 Cu3 O152 118.7(5) . . ?
O52 Cu3 O152 75.7(3) . . ?
O111 Cu3 Cu1 141.0(4) . . ?
O112 Cu3 Cu1 40.2(3) . . ?
N111 Cu3 Cu1 120.1(4) . . ?
O52 Cu3 Cu1 48.8(3) . . ?
O152 Cu3 Cu1 80.7(2) . . ?
C151 O151 Cu4 127.0(11) . . ?
C169 O152 Cu4 109.6(8) . . ?
C169 O152 Cu2 123.2(8) . . ?
Cu4 O152 Cu2 102.4(4) . . ?
C169 O152 Cu3 121.1(8) . . ?
Cu4 O152 Cu3 106.9(4) . . ?
Cu2 O152 Cu3 90.8(3) . . ?
C51 O51 Cu2 125.7(9) . . ?
C69 O52 Cu2 111.1(8) . . ?
C69 O52 Cu3 121.3(8) . . ?
Cu2 O52 Cu3 103.7(5) . . ?
C69 O52 Cu1 125.8(8) . . ?
Cu2 O52 Cu1 100.4(4) . . ?
Cu3 O52 Cu1 90.4(3) . . ?
C11 O11 Cu1 125.7(9) . . ?
C29 O12 Cu4 122.1(8) . . ?
C29 O12 Cu1 110.0(7) . . ?
Cu4 O12 Cu1 111.8(5) . . ?
C29 O12 Cu2 122.9(8) . . ?
Cu4 O12 Cu2 89.6(3) . . ?
Cu1 O12 Cu2 97.0(4) . . ?
C111 O111 Cu3 126.0(11) . . ?
C129 O112 Cu3 109.1(8) . . ?
C129 O112 Cu1 117.6(9) . . ?
Cu3 O112 Cu1 102.1(5) . . ?
C161 N151 C162 122.8(12) . . ?
C161 N151 Cu4 122.8(10) . . ?
C162 N151 Cu4 114.2(9) . . ?
C61 N51 C62 120.4(12) . . ?
C61 N51 Cu2 124.4(10) . . ?
C62 N51 Cu2 115.0(9) . . ?
C21 N11 C22 124.5(12) . . ?
C21 N11 Cu1 126.2(9) . . ?
C22 N11 Cu1 109.2(8) . . ?
C121 N111 C122 121.5(14) . . ?
C121 N111 Cu3 124.8(13) . . ?
C122 N111 Cu3 113.3(9) . . ?
O151 C151 C160 124.3(15) . . ?
O151 C151 C152 116.1(15) . . ?
C160 C151 C152 119.2(14) . . ?
C151 C160 C161 123.6(13) . . ?
C151 C160 C159 119.5(14) . . ?
C161 C160 C159 116.7(14) . . ?
C158 C159 C160 120.2(15) . . ?
C159 C158 C157 121.5(14) . . ?
C156 C157 C158 120.5(16) . . ?
C156 C157 C152 120.7(18) . . ?
C158 C157 C152 118.8(15) . . ?
C157 C156 C155 120.1(18) . . ?
C154 C155 C156 118.4(18) . . ?
C153 C154 C155 120(2) . . ?
C152 C153 C154 121.8(18) . . ?
C153 C152 C157 119.3(16) . . ?
C153 C152 C151 120.8(15) . . ?
C157 C152 C151 119.9(16) . . ?
N151 C161 C160 126.6(13) . . ?
C23A C162 N151 125.6(18) . . ?
C23A C162 C169 108.3(16) . . ?
N151 C162 C169 105.6(12) . . ?
N151 C162 C163 110.5(14) . . ?
C169 C162 C163 106.9(14) . . ?
C168 C163 C164 120.0 . . ?
C168 C163 C162 114.7(13) . . ?
C164 C163 C162 124.5(13) . . ?
C167 C168 C163 120.0 . . ?
C168 C167 C166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C166 C165 C164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C162 125.3(17) . . ?
C28A C23A C162 114.6(17) . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
O152 C169 C162 108.7(11) . . ?
O51 C51 C52 126.6(12) . . ?
O51 C51 C60 117.4(12) . . ?
C52 C51 C60 116.0(13) . . ?
C51 C52 C61 122.2(13) . . ?
C51 C52 C53 121.4(14) . . ?
C61 C52 C53 116.3(14) . . ?
C54 C53 C52 120.4(17) . . ?
C53 C54 C55 120.9(17) . . ?
C60 C55 C56 120.6(15) . . ?
C60 C55 C54 119.1(14) . . ?
C56 C55 C54 120.1(16) . . ?
C57 C56 C55 120.2(16) . . ?
C56 C57 C58 121.7(15) . . ?
C59 C58 C57 118.0(16) . . ?
C58 C59 C60 121.2(15) . . ?
C55 C60 C59 118.2(13) . . ?
C55 C60 C51 122.2(13) . . ?
C59 C60 C51 119.6(14) . . ?
N51 C61 C52 125.7(14) . . ?
N51 C62 C69 106.4(11) . . ?
N51 C62 C63 113.2(11) . . ?
C69 C62 C63 113.4(12) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 C62 116.6(8) . . ?
C68 C63 C62 123.3(8) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C68 C63 120.0 . . ?
O52 C69 C62 110.5(11) . . ?
O11 C11 C12 126.4(13) . . ?
O11 C11 C20 117.4(14) . . ?
C12 C11 C20 116.2(14) . . ?
C11 C12 C13 120.7(14) . . ?
C11 C12 C21 120.0(14) . . ?
C13 C12 C21 119.1(14) . . ?
C14 C13 C12 121.6(14) . . ?
C13 C14 C15 121.2(15) . . ?
C14 C15 C20 120.0(14) . . ?
C14 C15 C16 123.5(15) . . ?
C20 C15 C16 116.4(15) . . ?
C17 C16 C15 121.5(16) . . ?
C16 C17 C18 119.7(16) . . ?
C19 C18 C17 120.3(19) . . ?
C18 C19 C20 120.4(17) . . ?
C19 C20 C15 121.5(15) . . ?
C19 C20 C11 118.3(14) . . ?
C15 C20 C11 120.0(14) . . ?
N11 C21 C12 125.1(13) . . ?
N11 C22 C23 116.0(11) . . ?
N11 C22 C29 105.2(11) . . ?
C23 C22 C29 114.0(12) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 121.5(10) . . ?
C28 C23 C22 118.2(10) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
O12 C29 C22 108.6(11) . . ?
O111 C111 C112 125.9(16) . . ?
O111 C111 C120 115.4(16) . . ?
C112 C111 C120 118.6(14) . . ?
C111 C112 C113 120.9(18) . . ?
C111 C112 C121 122.9(15) . . ?
C113 C112 C121 116.1(19) . . ?
C114 C113 C112 121(2) . . ?
C115 C114 C113 119.6(18) . . ?
C120 C115 C114 121.1(19) . . ?
C120 C115 C116 118(2) . . ?
C114 C115 C116 121.1(19) . . ?
C117 C116 C115 121.7(19) . . ?
C116 C117 C118 120.4(19) . . ?
C119 C118 C117 118(2) . . ?
C118 C119 C120 122.1(19) . . ?
C119 C120 C115 119.9(17) . . ?
C119 C120 C111 121.1(15) . . ?
C115 C120 C111 118.9(19) . . ?
N111 C121 C112 125.8(18) . . ?
C123 C122 N111 113.9(13) . . ?
C123 C122 C129 109.2(12) . . ?
N111 C122 C129 103.9(12) . . ?
C124 C123 C128 120.0 . . ?
C124 C123 C122 119.0(10) . . ?
C128 C123 C122 120.7(9) . . ?
C123 C124 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C127 C128 C123 120.0 . . ?
O112 C129 C122 109.6(12) . . ?
Cl3S C2S Cl3S 106(4) 2_859 . ?
Cl2S C1S Cl1S 108(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu4 O151 1.874(10) . ?
Cu4 O12 1.922(10) . ?
Cu4 N151 1.938(12) . ?
Cu4 O152 1.949(9) . ?
Cu4 Cu2 3.048(2) . ?
Cu2 O51 1.885(10) . ?
Cu2 N51 1.900(12) . ?
Cu2 O52 1.933(9) . ?
Cu2 O152 1.963(9) . ?
Cu2 O12 2.379(9) . ?
Cu1 O11 1.875(10) . ?
Cu1 N11 1.894(12) . ?
Cu1 O12 1.960(9) . ?
Cu1 O112 2.022(10) . ?
Cu1 O52 2.301(9) . ?
Cu1 Cu3 3.060(2) . ?
Cu3 O111 1.894(10) . ?
Cu3 O112 1.911(10) . ?
Cu3 N111 1.930(13) . ?
Cu3 O52 2.002(10) . ?
Cu3 O152 2.366(9) . ?
O151 C151 1.326(19) . ?
O152 C169 1.445(18) . ?
O51 C51 1.283(17) . ?
O52 C69 1.427(17) . ?
O11 C11 1.297(18) . ?
O12 C29 1.451(17) . ?
O111 C111 1.290(18) . ?
O112 C129 1.414(17) . ?
N151 C161 1.316(18) . ?
N151 C162 1.442(19) . ?
N51 C61 1.314(18) . ?
N51 C62 1.479(18) . ?
N11 C21 1.26(2) . ?
N11 C22 1.483(18) . ?
N111 C121 1.28(2) . ?
N111 C122 1.51(2) . ?
C151 C160 1.39(2) . ?
C151 C152 1.46(2) . ?
C160 C161 1.43(2) . ?
C160 C159 1.45(2) . ?
C159 C158 1.38(2) . ?
C158 C157 1.41(3) . ?
C157 C156 1.37(3) . ?
C157 C152 1.42(2) . ?
C156 C155 1.47(3) . ?
C155 C154 1.41(3) . ?
C154 C153 1.40(2) . ?
C153 C152 1.39(3) . ?
C162 C23A 1.41(2) . ?
C162 C169 1.53(2) . ?
C162 C163 1.63(2) . ?
C163 C168 1.3900 . ?
C163 C164 1.3900 . ?
C168 C167 1.3900 . ?
C167 C166 1.3900 . ?
C166 C165 1.3900 . ?
C165 C164 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C51 C52 1.39(2) . ?
C51 C60 1.502(19) . ?
C52 C61 1.40(2) . ?
C52 C53 1.43(2) . ?
C53 C54 1.37(3) . ?
C54 C55 1.44(3) . ?
C55 C60 1.36(2) . ?
C55 C56 1.38(2) . ?
C56 C57 1.34(3) . ?
C57 C58 1.40(3) . ?
C58 C59 1.35(2) . ?
C59 C60 1.42(2) . ?
C62 C69 1.51(2) . ?
C62 C63 1.541(16) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C11 C12 1.40(2) . ?
C11 C20 1.47(2) . ?
C12 C13 1.41(2) . ?
C12 C21 1.48(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.37(2) . ?
C15 C20 1.41(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.38(3) . ?
C17 C18 1.39(3) . ?
C18 C19 1.37(2) . ?
C19 C20 1.38(2) . ?
C22 C23 1.506(16) . ?
C22 C29 1.536(19) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C111 C112 1.39(3) . ?
C111 C120 1.48(2) . ?
C112 C113 1.42(2) . ?
C112 C121 1.43(3) . ?
C113 C114 1.41(3) . ?
C114 C115 1.41(3) . ?
C115 C120 1.40(2) . ?
C115 C116 1.41(3) . ?
C116 C117 1.35(3) . ?
C117 C118 1.42(3) . ?
C118 C119 1.37(3) . ?
C119 C120 1.39(3) . ?
C122 C123 1.508(17) . ?
C122 C129 1.54(2) . ?
C123 C124 1.3900 . ?
C123 C128 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
Cl3S C2S 1.80(5) . ?
Cl1S C1S 1.85(5) . ?
Cl2S C1S 1.68(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Cu4 O151 C151 -174.2(14) . . . . ?
N151 Cu4 O151 C151 -3.5(14) . . . . ?
Cu2 Cu4 O151 C151 -146.3(12) . . . . ?
N51 Cu2 O51 C51 -8.7(11) . . . . ?
O152 Cu2 O51 C51 155.5(11) . . . . ?
O12 Cu2 O51 C51 -128.6(11) . . . . ?
Cu4 Cu2 O51 C51 -166.5(11) . . . . ?
N11 Cu1 O11 C11 15.2(12) . . . . ?
O112 Cu1 O11 C11 161.2(12) . . . . ?
O52 Cu1 O11 C11 -120.8(12) . . . . ?
Cu3 Cu1 O11 C11 -161.5(12) . . . . ?
N111 Cu3 O111 C111 -5.9(13) . . . . ?
O52 Cu3 O111 C111 -169.7(12) . . . . ?
O152 Cu3 O111 C111 114.2(12) . . . . ?
Cu1 Cu3 O111 C111 -158.6(10) . . . . ?
O51 Cu2 N51 C61 10.8(12) . . . . ?
O52 Cu2 N51 C61 -172.7(12) . . . . ?
O152 Cu2 N51 C61 -107.8(16) . . . . ?
O12 Cu2 N51 C61 111.5(12) . . . . ?
Cu4 Cu2 N51 C61 103.6(14) . . . . ?
O51 Cu2 N51 C62 -174.1(10) . . . . ?
O52 Cu2 N51 C62 2.4(9) . . . . ?
O152 Cu2 N51 C62 67.2(19) . . . . ?
O12 Cu2 N51 C62 -73.4(10) . . . . ?
Cu4 Cu2 N51 C62 -81.3(13) . . . . ?
O11 Cu1 N11 C21 -14.4(14) . . . . ?
O12 Cu1 N11 C21 159.7(14) . . . . ?
O112 Cu1 N11 C21 -120.1(13) . . . . ?
O52 Cu1 N11 C21 85.2(14) . . . . ?
O11 Cu1 N11 C22 162.0(9) . . . . ?
O12 Cu1 N11 C22 -23.9(9) . . . . ?
O112 Cu1 N11 C22 56.2(13) . . . . ?
O52 Cu1 N11 C22 -98.4(10) . . . . ?
Cu4 O151 C151 C160 0(2) . . . . ?
Cu4 O151 C151 C152 173.1(11) . . . . ?
O151 C151 C160 C161 4(3) . . . . ?
C152 C151 C160 C161 -169.4(14) . . . . ?
O151 C151 C160 C159 179.1(15) . . . . ?
C152 C151 C160 C159 6(2) . . . . ?
C151 C160 C159 C158 2(2) . . . . ?
C161 C160 C159 C158 177.9(14) . . . . ?
C160 C159 C158 C157 -8(2) . . . . ?
C159 C158 C157 C156 -173.6(16) . . . . ?
C159 C158 C157 C152 4(2) . . . . ?
C158 C157 C156 C155 174.1(18) . . . . ?
C152 C157 C156 C155 -4(3) . . . . ?
C157 C156 C155 C154 2(3) . . . . ?
C156 C155 C154 C153 1(3) . . . . ?
C155 C154 C153 C152 -3(3) . . . . ?
C154 C153 C152 C157 1(3) . . . . ?
C154 C153 C152 C151 -178.7(17) . . . . ?
C156 C157 C152 C153 2(3) . . . . ?
C158 C157 C152 C153 -175.7(17) . . . . ?
C156 C157 C152 C151 -178.0(16) . . . . ?
C158 C157 C152 C151 4(2) . . . . ?
O151 C151 C152 C153 -3(2) . . . . ?
C160 C151 C152 C153 170.7(17) . . . . ?
O151 C151 C152 C157 177.1(15) . . . . ?
C160 C151 C152 C157 -9(2) . . . . ?
C162 N151 C161 C160 -179.5(13) . . . . ?
Cu4 N151 C161 C160 -3.8(19) . . . . ?
C151 C160 C161 N151 -1(2) . . . . ?
C159 C160 C161 N151 -176.9(14) . . . . ?
C161 N151 C162 C23A -28(3) . . . . ?
Cu4 N151 C162 C23A 156.2(17) . . . . ?
C161 N151 C162 C169 -154.7(13) . . . . ?
Cu4 N151 C162 C169 29.3(15) . . . . ?
C161 N151 C162 C163 -39.4(19) . . . . ?
Cu4 N151 C162 C163 144.6(12) . . . . ?
N151 C162 C163 C168 148.7(12) . . . . ?
C169 C162 C163 C168 -96.8(15) . . . . ?
N151 C162 C163 C164 -41.7(19) . . . . ?
C169 C162 C163 C164 72.8(18) . . . . ?
C164 C163 C168 C167 0.0 . . . . ?
C162 C163 C168 C167 170.1(18) . . . . ?
C163 C168 C167 C166 0.0 . . . . ?
C168 C167 C166 C165 0.0 . . . . ?
C167 C166 C165 C164 0.0 . . . . ?
C166 C165 C164 C163 0.0 . . . . ?
C168 C163 C164 C165 0.0 . . . . ?
C162 C163 C164 C165 -169(2) . . . . ?
N151 C162 C23A C24A 129.7(18) . . . . ?
C169 C162 C23A C24A -105(2) . . . . ?
N151 C162 C23A C28A -55(2) . . . . ?
C169 C162 C23A C28A 70.7(19) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C162 C23A C24A C25A 175(3) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C162 C23A C28A C27A -175(2) . . . . ?
Cu4 O152 C169 C162 40.5(14) . . . . ?
Cu2 O152 C169 C162 160.8(10) . . . . ?
Cu3 O152 C169 C162 -84.6(13) . . . . ?
C23A C162 C169 O152 178.6(15) . . . . ?
N151 C162 C169 O152 -44.7(16) . . . . ?
C163 C162 C169 O152 -162.4(12) . . . . ?
Cu2 O51 C51 C52 3(2) . . . . ?
Cu2 O51 C51 C60 -175.7(9) . . . . ?
O51 C51 C52 C61 4(2) . . . . ?
C60 C51 C52 C61 -177.1(13) . . . . ?
O51 C51 C52 C53 -177.1(15) . . . . ?
C60 C51 C52 C53 1(2) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C61 C52 C53 C54 176.4(18) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C53 C54 C55 C60 -4(3) . . . . ?
C53 C54 C55 C56 -179(2) . . . . ?
C60 C55 C56 C57 0(3) . . . . ?
C54 C55 C56 C57 175.6(19) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C56 C57 C58 C59 0(3) . . . . ?
C57 C58 C59 C60 0(3) . . . . ?
C56 C55 C60 C59 -1(2) . . . . ?
C54 C55 C60 C59 -176.3(17) . . . . ?
C56 C55 C60 C51 178.2(15) . . . . ?
C54 C55 C60 C51 3(2) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
C58 C59 C60 C51 -178.2(15) . . . . ?
O51 C51 C60 C55 176.8(14) . . . . ?
C52 C51 C60 C55 -2(2) . . . . ?
O51 C51 C60 C59 -3.9(19) . . . . ?
C52 C51 C60 C59 177.4(13) . . . . ?
C62 N51 C61 C52 177.6(14) . . . . ?
Cu2 N51 C61 C52 -8(2) . . . . ?
C51 C52 C61 N51 -2(2) . . . . ?
C53 C52 C61 N51 179.8(16) . . . . ?
C61 N51 C62 C69 153.7(13) . . . . ?
Cu2 N51 C62 C69 -21.6(14) . . . . ?
C61 N51 C62 C63 -81.0(16) . . . . ?
Cu2 N51 C62 C63 103.7(11) . . . . ?
N51 C62 C63 C64 174.4(9) . . . . ?
C69 C62 C63 C64 -64.3(13) . . . . ?
N51 C62 C63 C68 -4.5(15) . . . . ?
C69 C62 C63 C68 116.8(11) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C62 C63 C64 C65 -178.9(11) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C62 C63 C68 C67 178.8(11) . . . . ?
Cu2 O52 C69 C62 -36.2(14) . . . . ?
Cu3 O52 C69 C62 -158.4(9) . . . . ?
Cu1 O52 C69 C62 84.9(13) . . . . ?
N51 C62 C69 O52 36.6(16) . . . . ?
C63 C62 C69 O52 -88.5(13) . . . . ?
Cu1 O11 C11 C12 -7(2) . . . . ?
Cu1 O11 C11 C20 174.1(9) . . . . ?
O11 C11 C12 C13 176.7(15) . . . . ?
C20 C11 C12 C13 -4(2) . . . . ?
O11 C11 C12 C21 -8(2) . . . . ?
C20 C11 C12 C21 171.3(13) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C21 C12 C13 C14 -172.1(15) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C20 -5(2) . . . . ?
C13 C14 C15 C16 178.5(16) . . . . ?
C14 C15 C16 C17 178.6(19) . . . . ?
C20 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -5(4) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C18 C19 C20 C15 3(3) . . . . ?
C18 C19 C20 C11 177.9(18) . . . . ?
C14 C15 C20 C19 178.2(16) . . . . ?
C16 C15 C20 C19 -5(2) . . . . ?
C14 C15 C20 C11 4(2) . . . . ?
C16 C15 C20 C11 -179.4(14) . . . . ?
O11 C11 C20 C19 5(2) . . . . ?
C12 C11 C20 C19 -173.9(15) . . . . ?
O11 C11 C20 C15 179.9(14) . . . . ?
C12 C11 C20 C15 1(2) . . . . ?
C22 N11 C21 C12 -170.7(14) . . . . ?
Cu1 N11 C21 C12 5(2) . . . . ?
C11 C12 C21 N11 9(3) . . . . ?
C13 C12 C21 N11 -175.7(15) . . . . ?
C21 N11 C22 C23 -12(2) . . . . ?
Cu1 N11 C22 C23 171.2(10) . . . . ?
C21 N11 C22 C29 -139.3(15) . . . . ?
Cu1 N11 C22 C29 44.2(13) . . . . ?
N11 C22 C23 C24 -79.8(14) . . . . ?
C29 C22 C23 C24 42.6(15) . . . . ?
N11 C22 C23 C28 106.5(12) . . . . ?
C29 C22 C23 C28 -131.0(11) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 -173.5(11) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 173.7(11) . . . . ?
Cu4 O12 C29 C22 -104.9(11) . . . . ?
Cu1 O12 C29 C22 29.0(13) . . . . ?
Cu2 O12 C29 C22 141.9(9) . . . . ?
N11 C22 C29 O12 -47.3(14) . . . . ?
C23 C22 C29 O12 -175.5(11) . . . . ?
Cu3 O111 C111 C112 2(2) . . . . ?
Cu3 O111 C111 C120 178.0(10) . . . . ?
O111 C111 C112 C113 -179.9(17) . . . . ?
C120 C111 C112 C113 4(3) . . . . ?
O111 C111 C112 C121 3(3) . . . . ?
C120 C111 C112 C121 -173.3(16) . . . . ?
C111 C112 C113 C114 1(3) . . . . ?
C121 C112 C113 C114 178.7(18) . . . . ?
C112 C113 C114 C115 -4(3) . . . . ?
C113 C114 C115 C120 2(3) . . . . ?
C113 C114 C115 C116 -178.0(19) . . . . ?
C120 C115 C116 C117 -2(3) . . . . ?
C114 C115 C116 C117 177(2) . . . . ?
C115 C116 C117 C118 3(3) . . . . ?
C116 C117 C118 C119 -1(3) . . . . ?
C117 C118 C119 C120 -1(3) . . . . ?
C118 C119 C120 C115 1(3) . . . . ?
C118 C119 C120 C111 178.2(16) . . . . ?
C114 C115 C120 C119 -179.2(18) . . . . ?
C116 C115 C120 C119 0(3) . . . . ?
C114 C115 C120 C111 4(3) . . . . ?
C116 C115 C120 C111 -176.8(16) . . . . ?
O111 C111 C120 C119 0(2) . . . . ?
C112 C111 C120 C119 176.6(16) . . . . ?
O111 C111 C120 C115 177.0(14) . . . . ?
C112 C111 C120 C115 -6(2) . . . . ?
C122 N111 C121 C112 -178.7(16) . . . . ?
Cu3 N111 C121 C112 -7(3) . . . . ?
C111 C112 C121 N111 0(3) . . . . ?
C113 C112 C121 N111 -177.4(17) . . . . ?
C121 N111 C122 C123 -47(2) . . . . ?
Cu3 N111 C122 C123 140.0(10) . . . . ?
C121 N111 C122 C129 -165.7(14) . . . . ?
Cu3 N111 C122 C129 21.3(15) . . . . ?
N111 C122 C123 C124 132.9(12) . . . . ?
C129 C122 C123 C124 -111.5(14) . . . . ?
N111 C122 C123 C128 -52.4(15) . . . . ?
C129 C122 C123 C128 63.2(15) . . . . ?
C128 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 C125 174.8(13) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C123 0.0 . . . . ?
C124 C123 C128 C127 0.0 . . . . ?
C122 C123 C128 C127 -174.7(13) . . . . ?
Cu3 O112 C129 C122 46.9(14) . . . . ?
Cu1 O112 C129 C122 162.5(10) . . . . ?
C123 C122 C129 O112 -165.2(12) . . . . ?
N111 C122 C129 O112 -43.4(16) . . . . ?
