#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:34:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703130.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_7703130
loop_
_publ_author_name
'Chen, Jing-Huo'
'Wei, Donghui'
'Yang, Guang'
'Ma, Jian-Gong'
'Cheng, Peng'
_publ_section_title
;
 A systematic investigation of structural transformation in a copper
 pyrazolato system: a case study.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1116
_journal_page_last               1123
_journal_paper_doi               10.1039/c9dt04263f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C95 H76 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C95 H76 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2075.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1236(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0987(5)
_cell_length_b                   16.5408(4)
_cell_length_c                   19.3641(4)
_cell_measurement_reflns_used    8681
_cell_measurement_temperature    120(14)
_cell_measurement_theta_max      28.9970
_cell_measurement_theta_min      3.7090
_cell_volume                     9175.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   57.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00    8.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   49.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521   77.0000    0.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0006709000
_diffrn_orient_matrix_UB_12      -0.0414790000
_diffrn_orient_matrix_UB_13      -0.0089855000
_diffrn_orient_matrix_UB_21      -0.0021172000
_diffrn_orient_matrix_UB_22      0.0105168000
_diffrn_orient_matrix_UB_23      -0.0359265000
_diffrn_orient_matrix_UB_31      0.0246782000
_diffrn_orient_matrix_UB_32      0.0020120000
_diffrn_orient_matrix_UB_33      0.0037305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.125
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8068
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+76.4620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7311
_reflns_number_total             8068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04263f2.cif
_cod_data_source_block           '[CuIIpz(OMe)]6+H2O+24H'
_cod_depositor_comments
'Adding full bibliography for 7703129--7703138.cif.'
_cod_database_code               7703130
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6
_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.
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C48A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C30A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C22B) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C27B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2B) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C22B) = Uanis(C22A)
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(C25B) = Uanis(C25A)
Uanis(C24B) = Uanis(C24A)
Uanis(C23A) = Uanis(C23B)
Uanis(C28A) = Uanis(C28B)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31A) = Uanis(C31B)
Uanis(C30B) = Uanis(C30A)
Uanis(C29B) = Uanis(C29A)
Uanis(C6A) = Uanis(C6B)
Uanis(C5B) = Uanis(C5A)
Uanis(C4A) = Uanis(C4B)
Uanis(O3A) = Uanis(O3B)
3. Others
 Fixed Sof: Cl2B(0.5) O3B(0.5) C5B(0.5) C22A(0.5) C27A(0.5) H27A(0.5)
 C26A(0.5) H26A(0.5) C25A(0.5) H25A(0.5) C24A(0.5) H24A(0.5) C23A(0.5)
 H23A(0.5) C6A(0.5) C4A(0.5) O3A(0.5) H3A(0.5) C48A(0.5) H48A(0.5) H48B(0.5)
 H48C(0.5) C22B(0.5) C27B(0.5) H27B(0.5) C26B(0.5) H26B(0.5) C25B(0.5)
 H25B(0.5) C24B(0.5) H24B(0.5) C23B(0.5) H23B(0.5) C28A(0.5) C29A(0.5)
 H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5) C32A(0.5) H32A(0.5)
 C33A(0.5) H33A(0.5) C28B(0.5) C33B(0.5) H33B(0.5) C32B(0.5) H32B(0.5)
 C31B(0.5) H31B(0.5) C30B(0.5) H30B(0.5) C29B(0.5) H29B(0.5) C6B(0.5) C5A(0.5)
 C4B(0.5) Cl2A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C18(H18), C39(H39), C17(H17), C11(H11), C12(H12),
 C20(H20), C14(H14), C35(H35), C15(H15), C27A(H27A), C26A(H26A), C25A(H25A),
 C24A(H24A), C23A(H23A), C36(H36), C41(H41), C38(H38), C13(H13), C45(H45),
 C42(H42), C37(H37), C44(H44), C43(H43), O3A(H3A), C27B(H27B), C26B(H26B),
 C25B(H25B), C24B(H24B), C23B(H23B), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C33B(H33B), C32B(H32B), C31B(H31B), C30B(H30B),
 C29B(H29B)
4.b Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A), C22B(C27B,C26B,C25B,C24B,C23B), C28A(C29A,
 C30A,C31A,C32A,C33A), C28B(C33B,C32B,C31B,C30B,C29B)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48A(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Cu2 Cu 0.10179(2) 0.32187(3) 0.22399(3) 0.02418(15) Uani 1 1 d . . . . .
Cu1 Cu 0.05311(2) 0.16595(3) 0.24769(2) 0.02176(14) Uani 1 1 d . . . . .
Cu3 Cu 0.04699(2) 0.47827(4) 0.22796(3) 0.03163(16) Uani 1 1 d . . . . .
Cl1 Cl -0.02978(4) -0.07262(7) 0.04465(7) 0.0403(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22956(4) 0.54017(9) 0.39473(9) 0.0567(4) Uani 1 1 d . . . . .
Cl2B Cl 0.1453(2) 0.5045(4) -0.0088(3) 0.0742(15) Uani 0.5 1 d . U P A 2
O1 O 0.06317(11) 0.23995(19) 0.17473(15) 0.0320(7) Uani 1 1 d . . . . .
O2 O 0.09476(10) 0.24531(18) 0.29643(14) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.01275(11) 0.0945(2) 0.18195(18) 0.0249(7) Uani 1 1 d . . . . .
N1 N -0.03437(11) 0.1058(2) 0.17363(18) 0.0253(7) Uani 1 1 d . . . . .
N5 N 0.13428(11) 0.4062(2) 0.28378(19) 0.0263(8) Uani 1 1 d . . . . .
N6 N 0.11106(12) 0.4783(2) 0.2810(2) 0.0289(8) Uani 1 1 d . . . . .
C8 C 0.18033(15) 0.4956(3) 0.3470(3) 0.0362(11) Uani 1 1 d . . . . .
C19 C 0.16140(16) -0.0561(3) 0.1680(3) 0.0396(12) Uani 1 1 d . . . . .
H19 H 0.1925 -0.0761 0.1758 0.047 Uiso 1 1 calc R . . . .
O3B O 0.0179(4) 0.4634(5) 0.3142(5) 0.0342(15) Uani 0.5 1 d . U P B 1
C2 C -0.02071(15) 0.0047(3) 0.1048(2) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.07148(13) 0.4603(2) 0.1396(2) 0.0334(9) Uani 1 1 d . . . . .
N3 N 0.10004(13) 0.3958(2) 0.1429(2) 0.0302(8) Uani 1 1 d . . . . .
C5B C 0.1207(9) 0.4726(10) 0.0615(11) 0.029(3) Uani 0.5 1 d . . P A 2
C34 C 0.21130(15) 0.3496(3) 0.3346(3) 0.0315(10) Uani 1 1 d . . . . .
C7 C 0.17716(14) 0.4157(3) 0.3236(2) 0.0282(9) Uani 1 1 d . . . . .
C16 C 0.07014(14) 0.0028(3) 0.1458(2) 0.0266(9) Uani 1 1 d . . . . .
C21 C 0.10776(15) 0.0551(3) 0.1478(2) 0.0306(10) Uani 1 1 d . . . . .
H21 H 0.1023 0.1115 0.1411 0.037 Uiso 1 1 calc R . . . .
C10 C -0.10650(14) 0.0467(3) 0.1065(2) 0.0282(9) Uani 1 1 d . . . . .
C1 C -0.05540(14) 0.0509(3) 0.1266(2) 0.0254(9) Uani 1 1 d . . . . .
C18 C 0.12478(18) -0.1086(3) 0.1654(3) 0.0429(12) Uani 1 1 d . . . . .
H18 H 0.1305 -0.1650 0.1710 0.052 Uiso 1 1 calc R . . . .
C39 C 0.21872(18) 0.3011(3) 0.2792(3) 0.0429(12) Uani 1 1 d . . . . .
H39 H 0.2014 0.3106 0.2336 0.051 Uiso 1 1 calc R . . . .
C3 C 0.02202(14) 0.0327(2) 0.1416(2) 0.0248(9) Uani 1 1 d . . . . .
C17 C 0.07898(16) -0.0796(3) 0.1545(3) 0.0355(10) Uani 1 1 d . . . . .
H17 H 0.0537 -0.1164 0.1530 0.043 Uiso 1 1 calc R . . . .
C9 C 0.13850(15) 0.5337(3) 0.3191(3) 0.0329(10) Uani 1 1 d . . . . .
C11 C -0.12740(15) 0.0482(3) 0.0360(2) 0.0326(10) Uani 1 1 d . . . . .
H11 H -0.1085 0.0496 0.0007 0.039 Uiso 1 1 calc R . . . .
C12 C -0.17577(17) 0.0477(4) 0.0171(3) 0.0429(12) Uani 1 1 d . . . . .
H12 H -0.1899 0.0483 -0.0310 0.052 Uiso 1 1 calc R . . . .
C20 C 0.15327(16) 0.0258(3) 0.1594(2) 0.0361(11) Uani 1 1 d . . . . .
H20 H 0.1788 0.0621 0.1614 0.043 Uiso 1 1 calc R . . . .
C14 C -0.18279(17) 0.0431(4) 0.1389(3) 0.0517(15) Uani 1 1 d . . . . .
H14 H -0.2018 0.0414 0.1741 0.062 Uiso 1 1 calc R . . . .
C35 C 0.23696(16) 0.3335(3) 0.4016(3) 0.0410(12) Uani 1 1 d . . . . .
H35 H 0.2323 0.3658 0.4404 0.049 Uiso 1 1 calc R . . . .
C15 C -0.13459(16) 0.0424(3) 0.1578(3) 0.0402(12) Uani 1 1 d . . . . .
H15 H -0.1206 0.0390 0.2059 0.048 Uiso 1 1 calc R . . . .
C40 C 0.12285(16) 0.6183(3) 0.3236(3) 0.0404(12) Uani 1 1 d . . . . .
C22A C 0.1717(2) 0.3581(4) 0.0953(4) 0.0349(17) Uani 0.5 1 d . U P C 1
C27A C 0.1644(2) 0.2751(4) 0.0899(4) 0.0416(17) Uani 0.5 1 d G U P C 1
H27A H 0.1338 0.2538 0.0876 0.050 Uiso 0.5 1 calc R . P C 1
C26A C 0.2017(3) 0.2234(3) 0.0877(5) 0.062(2) Uani 0.5 1 d G U P C 1
H26A H 0.1967 0.1667 0.0840 0.074 Uiso 0.5 1 calc R . P C 1
C25A C 0.2464(2) 0.2546(5) 0.0910(5) 0.088(4) Uani 0.5 1 d G . P C 1
H25A H 0.2720 0.2193 0.0896 0.106 Uiso 0.5 1 calc R . P C 1
C24A C 0.25374(19) 0.3376(5) 0.0965(5) 0.067(3) Uani 0.5 1 d G . P C 1
H24A H 0.2843 0.3590 0.0988 0.081 Uiso 0.5 1 calc R . P C 1
C23A C 0.2164(2) 0.3893(4) 0.0987(5) 0.060(3) Uani 0.5 1 d G . P C 1
H23A H 0.2214 0.4460 0.1024 0.072 Uiso 0.5 1 calc R . P C 1
C6A C 0.0791(8) 0.515(2) 0.0964(15) 0.029(3) Uani 0.5 1 d . U P C 1
C4A C 0.1334(7) 0.4173(10) 0.1039(10) 0.027(3) Uani 0.5 1 d . U P C 1
C36 C 0.26901(19) 0.2707(4) 0.4113(3) 0.0545(15) Uani 1 1 d . . . . .
H36 H 0.2862 0.2602 0.4568 0.065 Uiso 1 1 calc R . . . .
C41 C 0.0939(2) 0.6521(3) 0.2669(3) 0.0522(14) Uani 1 1 d . . . . .
H41 H 0.0849 0.6214 0.2253 0.063 Uiso 1 1 calc R . . . .
C47 C 0.1130(2) 0.2492(4) 0.3694(2) 0.0476(14) Uani 1 1 d . . . . .
H47A H 0.1436 0.2227 0.3789 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.0916 0.2217 0.3956 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.1163 0.3059 0.3841 0.071 Uiso 1 1 calc GR . . . .
C38 C 0.2513(2) 0.2387(4) 0.2898(4) 0.0596(16) Uani 1 1 d . . . . .
H38 H 0.2565 0.2065 0.2512 0.072 Uiso 1 1 calc R . . . .
C13 C -0.20330(17) 0.0462(4) 0.0686(3) 0.0511(15) Uani 1 1 d . . . . .
H13 H -0.2363 0.0473 0.0558 0.061 Uiso 1 1 calc R . . . .
C45 C 0.1357(2) 0.6641(4) 0.3845(4) 0.065(2) Uani 1 1 d . . . . .
H45 H 0.1549 0.6410 0.4244 0.078 Uiso 1 1 calc R . . . .
C42 C 0.0778(3) 0.7313(4) 0.2703(4) 0.0663(18) Uani 1 1 d . . . . .
H42 H 0.0572 0.7537 0.2315 0.080 Uiso 1 1 calc R . . . .
C37 C 0.2761(2) 0.2237(4) 0.3558(4) 0.0615(17) Uani 1 1 d . . . . .
H37 H 0.2980 0.1807 0.3629 0.074 Uiso 1 1 calc R . . . .
C44 C 0.1204(2) 0.7439(4) 0.3866(5) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.1298 0.7754 0.4277 0.092 Uiso 1 1 calc R . . . .
C43 C 0.0918(3) 0.7771(4) 0.3300(5) 0.074(2) Uani 1 1 d . . . . .
H43 H 0.0816 0.8315 0.3317 0.089 Uiso 1 1 calc R . . . .
C46 C 0.0333(3) 0.2471(4) 0.1088(3) 0.073(2) Uani 1 1 d . . . . .
H46A H 0.0013 0.2571 0.1159 0.109 Uiso 1 1 calc GR . . . .
H46B H 0.0343 0.1969 0.0821 0.109 Uiso 1 1 calc GR . . . .
H46C H 0.0438 0.2922 0.0826 0.109 Uiso 1 1 calc GR . . . .
O3A O 0.0179(4) 0.4935(5) 0.3033(5) 0.0342(15) Uani 0.5 1 d . U P B 2
H3A H 0.0326 0.5067 0.3497 0.041 Uiso 0.5 1 calc R . P B 2
C48A C 0.0384(4) 0.4358(11) 0.3803(6) 0.071(4) Uani 0.5 1 d . U P B 1
H48A H 0.0528 0.3830 0.3759 0.106 Uiso 0.5 1 calc GR . P B 1
H48B H 0.0146 0.4308 0.4100 0.106 Uiso 0.5 1 calc GR . P B 1
H48C H 0.0624 0.4744 0.4016 0.106 Uiso 0.5 1 calc GR . P B 1
C22B C 0.1573(2) 0.3243(4) 0.0808(4) 0.0349(17) Uani 0.5 1 d . U P A 2
C27B C 0.13390(19) 0.2527(4) 0.0599(4) 0.0416(17) Uani 0.5 1 d G U P A 2
H27B H 0.1009 0.2501 0.0559 0.050 Uiso 0.5 1 calc R . P A 2
C26B C 0.1587(3) 0.1851(4) 0.0448(5) 0.062(2) Uani 0.5 1 d G . P A 2
H26B H 0.1427 0.1362 0.0305 0.074 Uiso 0.5 1 calc R . P A 2
C25B C 0.2070(3) 0.1890(4) 0.0507(5) 0.088(4) Uani 0.5 1 d G U P A 2
H25B H 0.2239 0.1428 0.0403 0.106 Uiso 0.5 1 calc R . P A 2
C24B C 0.2304(2) 0.2605(5) 0.0716(5) 0.067(3) Uani 0.5 1 d G . P A 2
H24B H 0.2634 0.2632 0.0756 0.081 Uiso 0.5 1 calc R . P A 2
C23B C 0.2056(2) 0.3282(4) 0.0867(4) 0.060(3) Uani 0.5 1 d G . P A 2
H23B H 0.2216 0.3771 0.1010 0.072 Uiso 0.5 1 calc R . P A 2
C28A C 0.0487(2) 0.5835(4) 0.0753(4) 0.034(2) Uani 0.5 1 d . . P C 1
C29A C 0.0676(2) 0.6605(4) 0.0736(5) 0.051(2) Uani 0.5 1 d G . P C 1
H29A H 0.1005 0.6672 0.0792 0.062 Uiso 0.5 1 calc R . P C 1
C30A C 0.0385(3) 0.7276(3) 0.0637(5) 0.068(3) Uani 0.5 1 d G U P C 1
H30A H 0.0514 0.7802 0.0625 0.082 Uiso 0.5 1 calc R . P C 1
C31A C -0.0096(3) 0.7178(4) 0.0554(5) 0.078(4) Uani 0.5 1 d G . P C 1
H31A H -0.0295 0.7636 0.0486 0.093 Uiso 0.5 1 calc R . P C 1
C32A C -0.0286(2) 0.6408(5) 0.0571(4) 0.066(3) Uani 0.5 1 d G . P C 1
H32A H -0.0614 0.6341 0.0515 0.079 Uiso 0.5 1 calc R . P C 1
C33A C 0.0006(2) 0.5737(4) 0.0671(4) 0.050(2) Uani 0.5 1 d G . P C 1
H33A H -0.0123 0.5211 0.0682 0.059 Uiso 0.5 1 calc R . P C 1
C28B C 0.0709(2) 0.5978(3) 0.0779(4) 0.034(2) Uani 0.5 1 d . . P A 2
C33B C 0.0258(2) 0.6222(5) 0.0825(4) 0.050(2) Uani 0.5 1 d G . P A 2
H33B H 0.0044 0.5846 0.0958 0.059 Uiso 0.5 1 calc R . P A 2
C32B C 0.0122(3) 0.7018(5) 0.0675(5) 0.066(3) Uani 0.5 1 d G . P A 2
H32B H -0.0186 0.7185 0.0706 0.079 Uiso 0.5 1 calc R . P A 2
C31B C 0.0436(3) 0.7569(4) 0.0479(5) 0.078(4) Uani 0.5 1 d G . P A 2
H31B H 0.0343 0.8112 0.0376 0.093 Uiso 0.5 1 calc R . P A 2
C30B C 0.0887(3) 0.7324(4) 0.0433(5) 0.068(3) Uani 0.5 1 d G . P A 2
H30B H 0.1102 0.7701 0.0299 0.082 Uiso 0.5 1 calc R . P A 2
C29B C 0.1023(2) 0.6529(4) 0.0583(4) 0.051(2) Uani 0.5 1 d G . P A 2
H29B H 0.1331 0.6362 0.0552 0.062 Uiso 0.5 1 calc R . P A 2
C6B C 0.0872(8) 0.512(2) 0.0894(15) 0.029(3) Uani 0.5 1 d . . P A 2
C5A C 0.1195(9) 0.4909(10) 0.0720(11) 0.029(3) Uani 0.5 1 d . U P C 1
C4B C 0.1273(7) 0.3994(10) 0.0933(10) 0.027(3) Uani 0.5 1 d . . P A 2
Cl2A Cl 0.14715(17) 0.5370(2) 0.0095(2) 0.0440(9) Uani 0.5 1 d . U P C 1
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
Cu1 Cu2 Cu3 117.40(2) . .
O1 Cu2 Cu1 38.45(9) . .
O1 Cu2 Cu3 110.55(10) . .
O1 Cu2 O2 76.61(12) . .
O1 Cu2 N5 171.27(14) . .
O1 Cu2 N3 96.39(14) . .
O2 Cu2 Cu1 38.24(8) . .
O2 Cu2 Cu3 114.62(10) . .
O2 Cu2 N5 98.07(14) . .
O2 Cu2 N3 171.86(14) . .
N5 Cu2 Cu1 135.53(11) . .
N5 Cu2 Cu3 65.08(10) . .
N5 Cu2 N3 88.35(16) . .
N3 Cu2 Cu1 134.44(11) . .
N3 Cu2 Cu3 63.62(11) . .
O1 Cu1 Cu2 37.88(9) . .
O1 Cu1 N2 93.29(14) . .
O1 Cu1 N1 169.14(14) . 2
O2 Cu1 Cu2 38.45(8) . .
O2 Cu1 O1 76.24(12) . .
O2 Cu1 N2 169.40(13) . .
O2 Cu1 N1 101.61(13) . 2
N2 Cu1 Cu2 131.15(11) . .
N2 Cu1 N1 88.99(15) . 2
N1 Cu1 Cu2 138.49(11) 2 .
Cu3 Cu3 Cu2 120.909(14) 2 .
N6 Cu3 Cu2 63.93(11) . .
N6 Cu3 Cu3 132.77(11) . 2
N6 Cu3 O3B 93.7(3) . .
N6 Cu3 N4 89.96(15) . .
O3B Cu3 Cu2 102.4(2) . .
O3B Cu3 Cu2 110.9(2) 2 .
O3B Cu3 Cu3 41.5(3) 2 2
O3B Cu3 Cu3 39.6(3) . 2
O3B Cu3 N6 170.4(3) 2 .
O3B Cu3 O3B 79.2(4) 2 .
O3B Cu3 N4 95.1(3) 2 .
N4 Cu3 Cu2 65.37(11) . .
N4 Cu3 Cu3 136.59(11) . 2
N4 Cu3 O3B 164.0(3) . .
O3A Cu3 Cu2 117.1(3) . .
O3A Cu3 Cu2 126.9(2) 2 .
O3A Cu3 Cu3 35.5(3) 2 2
O3A Cu3 Cu3 37.0(3) . 2
O3A Cu3 N6 165.4(3) 2 .
O3A Cu3 N6 96.5(3) . .
O3A Cu3 N4 103.4(3) 2 .
O3A Cu3 N4 173.5(3) . .
O3A Cu3 O3A 70.2(5) . 2
Cu2 O1 Cu1 103.68(13) . .
C46 O1 Cu2 127.3(3) . .
C46 O1 Cu1 124.4(3) . .
Cu1 O2 Cu2 103.31(13) . .
C47 O2 Cu2 128.7(3) . .
C47 O2 Cu1 127.8(3) . .
N1 N2 Cu1 117.9(3) . .
C3 N2 Cu1 132.5(3) . .
C3 N2 N1 109.6(3) . .
N2 N1 Cu1 112.7(2) . 2
C1 N1 Cu1 134.7(3) . 2
C1 N1 N2 108.3(3) . .
N6 N5 Cu2 114.6(3) . .
C7 N5 Cu2 136.3(3) . .
C7 N5 N6 108.7(3) . .
N5 N6 Cu3 115.9(3) . .
C9 N6 Cu3 134.7(3) . .
C9 N6 N5 109.3(3) . .
C7 C8 Cl3 125.4(4) . .
C9 C8 Cl3 126.9(4) . .
C9 C8 C7 107.4(4) . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.2(4) . .
C20 C19 H19 119.9 . .
Cu3 O3B Cu3 99.0(4) 2 .
C48A O3B Cu3 131.2(8) . 2
C48A O3B Cu3 128.9(8) . .
C1 C2 Cl1 125.6(3) . .
C1 C2 C3 106.9(4) . .
C3 C2 Cl1 127.5(3) . .
N3 N4 Cu3 112.9(3) . .
N3 N4 C6B 103.9(12) . .
C6A N4 Cu3 125.8(14) . .
C6A N4 N3 114.7(12) . .
C6B N4 Cu3 134.4(13) . .
N4 N3 Cu2 117.1(3) . .
N4 N3 C4A 105.0(8) . .
N4 N3 C4B 111.5(8) . .
C4A N3 Cu2 132.1(8) . .
C4B N3 Cu2 130.8(8) . .
C6B C5B Cl2B 126.0(19) . .
C4B C5B Cl2B 125.7(16) . .
C4B C5B C6B 108(2) . .
C39 C34 C7 120.8(4) . .
C39 C34 C35 118.4(5) . .
C35 C34 C7 120.8(4) . .
N5 C7 C8 107.3(4) . .
N5 C7 C34 121.9(4) . .
C8 C7 C34 130.9(4) . .
C21 C16 C3 121.8(4) . .
C21 C16 C17 118.6(4) . .
C17 C16 C3 119.3(4) . .
C16 C21 H21 119.7 . .
C20 C21 C16 120.6(4) . .
C20 C21 H21 119.7 . .
C11 C10 C1 120.3(4) . .
C11 C10 C15 119.3(4) . .
C15 C10 C1 120.4(4) . .
N1 C1 C2 107.9(3) . .
N1 C1 C10 121.7(4) . .
C2 C1 C10 130.4(4) . .
C19 C18 H18 119.9 . .
C19 C18 C17 120.3(5) . .
C17 C18 H18 119.9 . .
C34 C39 H39 119.6 . .
C34 C39 C38 120.7(5) . .
C38 C39 H39 119.6 . .
N2 C3 C2 107.3(4) . .
N2 C3 C16 120.7(4) . .
C2 C3 C16 131.9(4) . .
C16 C17 C18 120.4(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
N6 C9 C8 107.3(4) . .
N6 C9 C40 121.1(4) . .
C8 C9 C40 131.5(4) . .
C10 C11 H11 119.8 . .
C12 C11 C10 120.4(4) . .
C12 C11 H11 119.8 . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C19 C20 C21 120.0(4) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C15 C14 H14 120.0 . .
C15 C14 C13 120.0(5) . .
C13 C14 H14 120.0 . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.2(5) . .
C36 C35 H35 119.9 . .
C10 C15 H15 119.9 . .
C14 C15 C10 120.2(4) . .
C14 C15 H15 119.9 . .
C41 C40 C9 119.3(5) . .
C41 C40 C45 119.2(5) . .
C45 C40 C9 121.6(5) . .
C27A C22A C23A 120.0 . .
C27A C22A C4A 122.8(8) . .
C23A C22A C4A 117.0(8) . .
C22A C27A H27A 120.0 . .
C22A C27A C26A 120.0 . .
C26A C27A H27A 120.0 . .
C27A C26A H26A 120.0 . .
C25A C26A C27A 120.0 . .
C25A C26A H26A 120.0 . .
C26A C25A H25A 120.0 . .
C26A C25A C24A 120.0 . .
C24A C25A H25A 120.0 . .
C25A C24A H24A 120.0 . .
C23A C24A C25A 120.0 . .
C23A C24A H24A 120.0 . .
C22A C23A H23A 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A H23A 120.0 . .
N4 C6A C28A 124.8(18) . .
N4 C6A C5A 105(2) . .
C5A C6A C28A 130(2) . .
N3 C4A C22A 119.7(12) . .
N3 C4A C5A 106.9(17) . .
C5A C4A C22A 132.8(18) . .
C35 C36 H36 119.7 . .
C37 C36 C35 120.6(5) . .
C37 C36 H36 119.7 . .
C40 C41 H41 119.8 . .
C40 C41 C42 120.4(6) . .
C42 C41 H41 119.8 . .
O2 C47 H47A 109.5 . .
O2 C47 H47B 109.5 . .
O2 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C39 C38 H38 119.9 . .
C37 C38 C39 120.2(6) . .
C37 C38 H38 119.9 . .
C12 C13 C14 120.2(5) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C40 C45 H45 120.1 . .
C40 C45 C44 119.9(7) . .
C44 C45 H45 120.1 . .
C41 C42 H42 119.9 . .
C43 C42 C41 120.2(7) . .
C43 C42 H42 119.9 . .
C36 C37 C38 120.0(5) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C45 C44 H44 119.8 . .
C43 C44 C45 120.5(7) . .
C43 C44 H44 119.8 . .
C42 C43 H43 120.1 . .
C44 C43 C42 119.8(6) . .
C44 C43 H43 120.1 . .
O1 C46 H46A 109.5 . .
O1 C46 H46B 109.5 . .
O1 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Cu3 O3A Cu3 107.5(5) . 2
Cu3 O3A H3A 126.2 . .
Cu3 O3A H3A 126.2 2 .
O3B C48A H48A 109.5 . .
O3B C48A H48B 109.5 . .
O3B C48A H48C 109.5 . .
H48A C48A H48B 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C27B C22B C23B 120.0 . .
C27B C22B C4B 117.6(8) . .
C23B C22B C4B 122.3(8) . .
C22B C27B H27B 120.0 . .
C22B C27B C26B 120.0 . .
C26B C27B H27B 120.0 . .
C27B C26B H26B 120.0 . .
C25B C26B C27B 120.0 . .
C25B C26B H26B 120.0 . .
C26B C25B H25B 120.0 . .
C26B C25B C24B 120.0 . .
C24B C25B H25B 120.0 . .
C25B C24B H24B 120.0 . .
C23B C24B C25B 120.0 . .
C23B C24B H24B 120.0 . .
C22B C23B H23B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
C29A C28A C6A 119.7(12) . .
C29A C28A C33A 120.0 . .
C33A C28A C6A 119.6(12) . .
C28A C29A H29A 120.0 . .
C28A C29A C30A 120.0 . .
C30A C29A H29A 120.0 . .
C29A C30A H30A 120.0 . .
C31A C30A C29A 120.0 . .
C31A C30A H30A 120.0 . .
C30A C31A H31A 120.0 . .
C32A C31A C30A 120.0 . .
C32A C31A H31A 120.0 . .
C31A C32A H32A 120.0 . .
C33A C32A C31A 120.0 . .
C33A C32A H32A 120.0 . .
C28A C33A H33A 120.0 . .
C32A C33A C28A 120.0 . .
C32A C33A H33A 120.0 . .
C33B C28B C29B 120.0 . .
C33B C28B C6B 122.9(10) . .
C29B C28B C6B 117.0(10) . .
C28B C33B H33B 120.0 . .
C28B C33B C32B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C32B H32B 120.0 . .
C33B C32B C31B 120.0 . .
C31B C32B H32B 120.0 . .
C32B C31B H31B 120.0 . .
C30B C31B C32B 120.0 . .
C30B C31B H31B 120.0 . .
C31B C30B H30B 120.0 . .
C31B C30B C29B 120.0 . .
C29B C30B H30B 120.0 . .
C28B C29B H29B 120.0 . .
C30B C29B C28B 120.0 . .
C30B C29B H29B 120.0 . .
N4 C6B C28B 122.6(18) . .
C5B C6B N4 108(2) . .
C5B C6B C28B 129(2) . .
C6A C5A Cl2A 128.6(18) . .
C4A C5A C6A 107(2) . .
C4A C5A Cl2A 123.9(17) . .
N3 C4B C5B 107.9(16) . .
N3 C4B C22B 119.4(13) . .
C5B C4B C22B 132.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 Cu1 3.0161(7) .
Cu2 Cu3 3.0470(7) .
Cu2 O1 1.906(3) .
Cu2 O2 1.927(3) .
Cu2 N5 1.948(4) .
Cu2 N3 1.984(4) .
Cu1 O1 1.930(3) .
Cu1 O2 1.918(3) .
Cu1 N2 1.967(3) .
Cu1 N1 1.975(3) 2
Cu3 Cu3 3.0045(10) 2
Cu3 N6 1.964(4) .
Cu3 O3B 1.937(10) 2
Cu3 O3B 2.015(10) .
Cu3 N4 1.988(4) .
Cu3 O3A 1.895(10) 2
Cu3 O3A 1.830(11) .
Cl1 C2 1.718(4) .
Cl3 C8 1.728(4) .
Cl2B C5B 1.73(2) .
O1 C46 1.418(6) .
O2 C47 1.421(5) .
N2 N1 1.365(5) .
N2 C3 1.343(5) .
N1 Cu1 1.975(3) 2
N1 C1 1.354(5) .
N5 N6 1.367(5) .
N5 C7 1.356(5) .
N6 C9 1.347(6) .
C8 C7 1.395(7) .
C8 C9 1.393(7) .
C19 H19 0.9500 .
C19 C18 1.368(7) .
C19 C20 1.381(7) .
O3B Cu3 1.937(10) 2
O3B C48A 1.391(15) .
C2 C1 1.390(6) .
C2 C3 1.399(6) .
N4 N3 1.347(5) .
N4 C6A 1.28(3) .
N4 C6B 1.43(3) .
N3 C4A 1.38(2) .
N3 C4B 1.35(2) .
C5B C6B 1.36(3) .
C5B C4B 1.36(3) .
C34 C7 1.468(6) .
C34 C39 1.385(7) .
C34 C35 1.404(7) .
C16 C21 1.392(6) .
C16 C3 1.474(6) .
C16 C17 1.392(7) .
C21 H21 0.9500 .
C21 C20 1.391(6) .
C10 C1 1.471(6) .
C10 C11 1.393(6) .
C10 C15 1.395(6) .
C18 H18 0.9500 .
C18 C17 1.397(7) .
C39 H39 0.9500 .
C39 C38 1.392(8) .
C17 H17 0.9500 .
C9 C40 1.479(7) .
C11 H11 0.9500 .
C11 C12 1.391(6) .
C12 H12 0.9500 .
C12 C13 1.386(7) .
C20 H20 0.9500 .
C14 H14 0.9500 .
C14 C15 1.386(7) .
C14 C13 1.387(7) .
C35 H35 0.9500 .
C35 C36 1.387(8) .
C15 H15 0.9500 .
C40 C41 1.379(8) .
C40 C45 1.397(8) .
C22A C27A 1.3900 .
C22A C23A 1.3900 .
C22A C4A 1.51(2) .
C27A H27A 0.9500 .
C27A C26A 1.3900 .
C26A H26A 0.9500 .
C26A C25A 1.3900 .
C25A H25A 0.9500 .
C25A C24A 1.3900 .
C24A H24A 0.9500 .
C24A C23A 1.3900 .
C23A H23A 0.9500 .
C6A C28A 1.45(3) .
C6A C5A 1.40(3) .
C4A C5A 1.39(3) .
C36 H36 0.9500 .
C36 C37 1.372(9) .
C41 H41 0.9500 .
C41 C42 1.395(8) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C38 H38 0.9500 .
C38 C37 1.376(9) .
C13 H13 0.9500 .
C45 H45 0.9500 .
C45 C44 1.397(9) .
C42 H42 0.9500 .
C42 C43 1.383(10) .
C37 H37 0.9500 .
C44 H44 0.9500 .
C44 C43 1.369(11) .
C43 H43 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O3A Cu3 1.895(10) 2
O3A H3A 0.9500 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C22B C27B 1.3900 .
C22B C23B 1.3900 .
C22B C4B 1.562(19) .
C27B H27B 0.9500 .
C27B C26B 1.3900 .
C26B H26B 0.9500 .
C26B C25B 1.3900 .
C25B H25B 0.9500 .
C25B C24B 1.3900 .
C24B H24B 0.9500 .
C24B C23B 1.3900 .
C23B H23B 0.9500 .
C28A C29A 1.3900 .
C28A C33A 1.3900 .
C29A H29A 0.9500 .
C29A C30A 1.3900 .
C30A H30A 0.9500 .
C30A C31A 1.3900 .
C31A H31A 0.9500 .
C31A C32A 1.3900 .
C32A H32A 0.9500 .
C32A C33A 1.3900 .
C33A H33A 0.9500 .
C28B C33B 1.3900 .
C28B C29B 1.3900 .
C28B C6B 1.49(3) .
C33B H33B 0.9500 .
C33B C32B 1.3900 .
C32B H32B 0.9500 .
C32B C31B 1.3900 .
C31B H31B 0.9500 .
C31B C30B 1.3900 .
C30B H30B 0.9500 .
C30B C29B 1.3900 .
C29B H29B 0.9500 .
C5A Cl2A 1.74(2) .
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_4
Cu2 Cu3 O3A Cu3 -106.3(3) . 2
Cu2 N5 N6 Cu3 7.8(4) . .
Cu2 N5 N6 C9 -174.4(3) . .
Cu2 N5 C7 C8 172.9(3) . .
Cu2 N5 C7 C34 -5.9(7) . .
Cu2 N3 C4A C22A 29.3(17) . .
Cu2 N3 C4A C5A -158.4(10) . .
Cu2 N3 C4B C5B -163.4(11) . .
Cu2 N3 C4B C22B 18.7(17) . .
Cu1 N2 N1 Cu1 -19.8(4) . 2
Cu1 N2 N1 C1 180.0(3) . .
Cu1 N2 C3 C2 -179.4(3) . .
Cu1 N2 C3 C16 4.9(6) . .
Cu1 N1 C1 C2 -154.2(3) 2 .
Cu1 N1 C1 C10 25.4(7) 2 .
Cu3 N6 C9 C8 177.1(3) . .
Cu3 N6 C9 C40 -4.7(7) . .
Cu3 N4 N3 Cu2 11.6(4) . .
Cu3 N4 N3 C4A -144.7(7) . .
Cu3 N4 N3 C4B -160.4(8) . .
Cu3 N4 C6A C28A -41(3) . .
Cu3 N4 C6A C5A 143.2(14) . .
Cu3 N4 C6B C5B 149.1(14) . .
Cu3 N4 C6B C28B -26(3) . .
Cl1 C2 C1 N1 -179.5(3) . .
Cl1 C2 C1 C10 0.9(7) . .
Cl1 C2 C3 N2 179.0(3) . .
Cl1 C2 C3 C16 -6.0(7) . .
Cl3 C8 C7 N5 -175.3(4) . .
Cl3 C8 C7 C34 3.4(8) . .
Cl3 C8 C9 N6 174.9(4) . .
Cl3 C8 C9 C40 -3.1(9) . .
Cl2B C5B C6B N4 171.4(14) . .
Cl2B C5B C6B C28B -14(4) . .
Cl2B C5B C4B N3 -176.2(14) . .
Cl2B C5B C4B C22B 1(3) . .
N2 N1 C1 C2 -0.3(5) . .
N2 N1 C1 C10 179.4(4) . .
N1 N2 C3 C2 1.5(5) . .
N1 N2 C3 C16 -174.2(4) . .
N5 N6 C9 C8 -0.2(5) . .
N5 N6 C9 C40 178.0(4) . .
N6 Cu3 O3A Cu3 -170.3(3) . 2
N6 N5 C7 C8 1.0(5) . .
N6 N5 C7 C34 -177.8(4) . .
N6 C9 C40 C41 -32.2(7) . .
N6 C9 C40 C45 146.2(5) . .
C8 C9 C40 C41 145.5(6) . .
C8 C9 C40 C45 -36.1(8) . .
C19 C18 C17 C16 0.4(8) . .
N4 N3 C4A C22A -179.4(10) . .
N4 N3 C4A C5A -7.1(14) . .
N4 N3 C4B C5B 7.2(16) . .
N4 N3 C4B C22B -170.7(9) . .
N4 C6A C28A C29A 134(2) . .
N4 C6A C28A C33A -36(3) . .
N4 C6A C5A C4A 1(3) . .
N4 C6A C5A Cl2A 177.2(14) . .
N3 N4 C6A C28A 169.5(18) . .
N3 N4 C6A C5A -6(2) . .
N3 N4 C6B C5B 6(2) . .
N3 N4 C6B C28B -169.2(17) . .
N3 C4A C5A C6A 4(2) . .
N3 C4A C5A Cl2A -172.5(12) . .
C34 C39 C38 C37 1.1(9) . .
C34 C35 C36 C37 0.0(8) . .
C7 N5 N6 Cu3 -178.3(3) . .
C7 N5 N6 C9 -0.5(5) . .
C7 C8 C9 N6 0.8(6) . .
C7 C8 C9 C40 -177.2(5) . .
C7 C34 C39 C38 179.6(5) . .
C7 C34 C35 C36 179.8(4) . .
C16 C21 C20 C19 1.0(7) . .
C21 C16 C3 N2 -44.5(6) . .
C21 C16 C3 C2 141.1(5) . .
C21 C16 C17 C18 0.4(7) . .
C10 C11 C12 C13 0.4(8) . .
C1 C2 C3 N2 -1.7(5) . .
C1 C2 C3 C16 173.3(4) . .
C1 C10 C11 C12 -177.3(5) . .
C1 C10 C15 C14 176.3(5) . .
C18 C19 C20 C21 -0.2(7) . .
C39 C34 C7 N5 44.0(6) . .
C39 C34 C7 C8 -134.4(6) . .
C39 C34 C35 C36 0.3(7) . .
C39 C38 C37 C36 -0.7(10) . .
C3 N2 N1 Cu1 159.5(3) . 2
C3 N2 N1 C1 -0.8(5) . .
C3 C2 C1 N1 1.2(5) . .
C3 C2 C1 C10 -178.5(4) . .
C3 C16 C21 C20 173.0(4) . .
C3 C16 C17 C18 -173.8(4) . .
C17 C16 C21 C20 -1.1(7) . .
C17 C16 C3 N2 129.6(5) . .
C17 C16 C3 C2 -44.9(7) . .
C9 C8 C7 N5 -1.1(5) . .
C9 C8 C7 C34 177.6(5) . .
C9 C40 C41 C42 178.6(5) . .
C9 C40 C45 C44 179.8(6) . .
C11 C10 C1 N1 127.8(5) . .
C11 C10 C1 C2 -52.6(7) . .
C11 C10 C15 C14 -2.7(8) . .
C11 C12 C13 C14 -1.7(10) . .
C20 C19 C18 C17 -0.5(8) . .
C35 C34 C7 N5 -135.5(5) . .
C35 C34 C7 C8 46.1(7) . .
C35 C34 C39 C38 -0.9(8) . .
C35 C36 C37 C38 0.1(9) . .
C15 C10 C1 N1 -51.2(7) . .
C15 C10 C1 C2 128.4(6) . .
C15 C10 C11 C12 1.7(8) . .
C15 C14 C13 C12 0.8(10) . .
C40 C41 C42 C43 1.7(10) . .
C40 C45 C44 C43 1.6(11) . .
C22A C27A C26A C25A 0.0 . .
C22A C4A C5A C6A 174.8(18) . .
C22A C4A C5A Cl2A -2(3) . .
C27A C22A C23A C24A 0.0 . .
C27A C22A C4A N3 35.4(17) . .
C27A C22A C4A C5A -134.5(17) . .
C27A C26A C25A C24A 0.0 . .
C26A C25A C24A C23A 0.0 . .
C25A C24A C23A C22A 0.0 . .
C23A C22A C27A C26A 0.0 . .
C23A C22A C4A N3 -139.6(10) . .
C23A C22A C4A C5A 50(2) . .
C6A N4 N3 Cu2 164.9(14) . .
C6A N4 N3 C4A 8.5(16) . .
C6A C28A C29A C30A -170.4(14) . .
C6A C28A C33A C32A 170.4(14) . .
C4A C22A C27A C26A -174.9(11) . .
C4A C22A C23A C24A 175.2(10) . .
C41 C40 C45 C44 -1.8(9) . .
C41 C42 C43 C44 -1.9(11) . .
C13 C14 C15 C10 1.4(10) . .
C45 C40 C41 C42 0.2(9) . .
C45 C44 C43 C42 0.2(12) . .
O3A Cu3 O3A Cu3 16.0(5) 2 2
C22B C27B C26B C25B 0.0 . .
C27B C22B C23B C24B 0.0 . .
C27B C22B C4B N3 60.8(15) . .
C27B C22B C4B C5B -116.4(19) . .
C27B C26B C25B C24B 0.0 . .
C26B C25B C24B C23B 0.0 . .
C25B C24B C23B C22B 0.0 . .
C23B C22B C27B C26B 0.0 . .
C23B C22B C4B N3 -122.3(11) . .
C23B C22B C4B C5B 60(2) . .
C28A C6A C5A C4A -174(2) . .
C28A C6A C5A Cl2A 2(4) . .
C28A C29A C30A C31A 0.0 . .
C29A C28A C33A C32A 0.0 . .
C29A C30A C31A C32A 0.0 . .
C30A C31A C32A C33A 0.0 . .
C31A C32A C33A C28A 0.0 . .
C33A C28A C29A C30A 0.0 . .
C28B C33B C32B C31B 0.0 . .
C33B C28B C29B C30B 0.0 . .
C33B C28B C6B N4 -35(3) . .
C33B C28B C6B C5B 151(2) . .
C33B C32B C31B C30B 0.0 . .
C32B C31B C30B C29B 0.0 . .
C31B C30B C29B C28B 0.0 . .
C29B C28B C33B C32B 0.0 . .
C29B C28B C6B N4 148.2(15) . .
C29B C28B C6B C5B -25(3) . .
C6B N4 N3 Cu2 164.2(12) . .
C6B N4 N3 C4B -7.8(14) . .
C6B C5B C4B N3 -3(2) . .
C6B C5B C4B C22B 174.2(18) . .
C6B C28B C33B C32B -176.5(14) . .
C6B C28B C29B C30B 176.7(14) . .
C5A C6A C28A C29A -51(3) . .
C5A C6A C28A C33A 138(2) . .
C4B C5B C6B N4 -1(3) . .
C4B C5B C6B C28B 173(2) . .
C4B C22B C27B C26B 176.9(10) . .
C4B C22B C23B C24B -176.8(11) . .
