#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:34:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703138.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_7703138
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         'C96 H78 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C96 H78 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2089.64
_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                 100.045(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0762(6)
_cell_length_b                   16.6019(4)
_cell_length_c                   19.2306(5)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9030
_cell_measurement_theta_min      3.2670
_cell_volume                     9140.7(4)
_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(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00  -22.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   43.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -77.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   94.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396 -178.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00   16.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521    0.0000  150.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0073604000
_diffrn_orient_matrix_UB_12      -0.0403733000
_diffrn_orient_matrix_UB_13      0.0069509000
_diffrn_orient_matrix_UB_21      0.0080529000
_diffrn_orient_matrix_UB_22      -0.0014459000
_diffrn_orient_matrix_UB_23      -0.0327421000
_diffrn_orient_matrix_UB_31      0.0222379000
_diffrn_orient_matrix_UB_32      0.0138895000
_diffrn_orient_matrix_UB_33      0.0168389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.121
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83657
_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    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0421
_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)+(0.0480P)²+35.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7129
_reflns_number_total             8057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04263f2.cif
_cod_data_source_block           '[CuIIpz(OMe)]6+H2O+12H'
_cod_depositor_comments
'Adding full bibliography for 7703129--7703138.cif.'
_cod_database_code               7703138
_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 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3B-C8
 1.75 with sigma of 0.005
 Cl3A-C8
 1.75 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48A) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1AA) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C28B) = Uanis(C28A)
Uanis(C29B) = Uanis(C33A)
Uanis(C32A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C30A) = Uanis(C32B)
Uanis(C29A) = Uanis(C33B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25B) = Uanis(C25A)
Uanis(C26B) = Uanis(C26A)
Uanis(C27B) = Uanis(C27A)
Uanis(C1AA) = Uanis(C48A)
Uanis(C0AA) = Uanis(C46A)
Uanis(C6A) = Uanis(C6B)
Uanis(Cl3B) = Uanis(Cl3A)
Uanis(Cl1B) = Uanis(Cl1A)
Uanis(C4A) = Uanis(C4B)
Uanis(C5B) = Uanis(C5A)
4. Others
 Sof(Cl3B)=1-FVAR(1)
 Sof(Cl3A)=FVAR(1)
 Sof(Cl1B)=1-FVAR(2)
 Sof(Cl1A)=FVAR(2)
 Fixed Sof: Cl2B(0.5) C5B(0.5) C6B(0.5) C22A(0.5) C23A(0.5) H23A(0.5)
 C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5) C27A(0.5)
 H27A(0.5) C4B(0.5) C32B(0.5) H32B(0.5) C33B(0.5) H33B(0.5) C28B(0.5) C29B(0.5)
 H29B(0.5) C30B(0.5) H30B(0.5) C31B(0.5) H31B(0.5) C28A(0.5) C33A(0.5)
 H33A(0.5) C32A(0.5) H32A(0.5) C31A(0.5) H31A(0.5) C30A(0.5) H30A(0.5)
 C29A(0.5) H29A(0.5) C22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5)
 C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C27B(0.5) H27B(0.5) C6A(0.5) C5A(0.5)
 C4A(0.5) Cl2A(0.5) C1AA(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25) C48A(0.75)
 H48A(0.75) H48B(0.75) H48C(0.75) C46A(0.75) H46A(0.75) H46B(0.75) H46C(0.75)
 C0AA(0.25) H0AA(0.25) H0AB(0.25) H0AC(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C11(H11), C39(H39), C12(H12), C35(H35),
 C21(H21), C20(H20), C15(H15), C14(H14), C13(H13), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C43(H43), C42(H42), C36(H36), C45(H45),
 C44(H44), C41(H41), C37(H37), C38(H38), C32B(H32B), C33B(H33B), C29B(H29B),
 C30B(H30B), C31B(H31B), C33A(H33A), C32A(H32A), C31A(H31A), C30A(H30A),
 C29A(H29A), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B)
5.b Fitted hexagon refined as free rotating group:
 C22A(C23A,C24A,C25A,C26A,C27A), C32B(C33B,C28B,C29B,C30B,C31B), C28A(C33A,
 C32A,C31A,C30A,C29A), C22B(C23B,C24B,C25B,C26B,C27B)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C1AA(H1AA,H1AB,H1AC), C48A(H48A,H48B,H48C), C46A(H46A,
 H46B,H46C), C0AA(H0AA,H0AB,H0AC)
;
_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 0.10090(2) 0.81896(2) 0.22269(2) 0.02175(11) Uani 1 1 d . . . . .
Cu1 Cu 0.05289(2) 0.66302(2) 0.24715(2) 0.02112(11) Uani 1 1 d . . . . .
Cu3 Cu 0.04672(2) 0.97290(3) 0.22742(2) 0.02461(12) Uani 1 1 d . . . . .
Cl1B Cl -0.0277(2) 0.4339(4) 0.0323(3) 0.0311(7) Uani 0.475(6) 1 d . . P A 2
Cl3B Cl 0.23202(14) 1.0419(3) 0.3716(3) 0.0341(6) Uani 0.380(6) 1 d D . P B 2
Cl2B Cl 0.14835(9) 0.99365(19) -0.00925(14) 0.0508(6) Uani 0.5 1 d . . P C 2
O2 O 0.09508(7) 0.74161(13) 0.29499(11) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.06133(9) 0.73819(14) 0.17389(11) 0.0319(6) Uani 1 1 d . . . . .
N5 N 0.13401(9) 0.90303(16) 0.28255(14) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.07189(9) 0.95904(17) 0.13861(15) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.01240(9) 0.59209(17) 0.18180(15) 0.0269(6) Uani 1 1 d . . . . .
N1 N -0.03486(9) 0.60295(17) 0.17379(15) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.01825(8) 0.96959(19) 0.31023(13) 0.0407(7) Uani 1 1 d . . . . .
N6 N 0.11079(9) 0.97426(16) 0.27996(15) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.17719(11) 0.9129(2) 0.32148(19) 0.0271(7) Uani 1 1 d . . . . .
C19 C 0.16118(12) 0.4433(2) 0.1686(2) 0.0363(9) Uani 1 1 d . . . . .
H19 H 0.1924 0.4239 0.1768 0.044 Uiso 1 1 calc R . . . .
C18 C 0.12445(13) 0.3903(2) 0.1659(2) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.1303 0.3342 0.1718 0.047 Uiso 1 1 calc R . . . .
C2 C -0.02100(12) 0.5029(2) 0.1040(2) 0.0353(9) Uani 1 1 d . . . . .
C16 C 0.06969(11) 0.5009(2) 0.14561(19) 0.0304(8) Uani 1 1 d . . . . .
C17 C 0.07871(12) 0.4189(2) 0.1545(2) 0.0360(9) Uani 1 1 d . . . . .
H17 H 0.0535 0.3821 0.1529 0.043 Uiso 1 1 calc R . . . .
N3 N 0.09881(10) 0.89219(18) 0.14126(15) 0.0308(7) Uani 1 1 d . . . . .
C10 C -0.10677(12) 0.5433(2) 0.1061(2) 0.0317(8) Uani 1 1 d . . . . .
C8 C 0.18020(10) 0.9927(2) 0.3438(2) 0.0343(9) Uani 1 1 d D . . . .
C9 C 0.13831(11) 1.0303(2) 0.3167(2) 0.0312(8) Uani 1 1 d . . . . .
C34 C 0.21121(11) 0.8468(2) 0.3328(2) 0.0302(8) Uani 1 1 d . . . . .
C5B C 0.1217(8) 0.9665(10) 0.0585(9) 0.024(2) Uani 0.5 1 d . . P C 2
C11 C -0.12786(12) 0.5470(2) 0.0354(2) 0.0344(8) Uani 1 1 d . . . . .
H11 H -0.1091 0.5498 -0.0004 0.041 Uiso 1 1 calc R . . . .
C39 C 0.21818(14) 0.7975(3) 0.2776(2) 0.0428(10) Uani 1 1 d . . . . .
H39 H 0.2008 0.8066 0.2317 0.051 Uiso 1 1 calc R . . . .
C6B C 0.0879(9) 1.0078(16) 0.0877(11) 0.021(3) Uani 0.5 1 d . U P C 2
C12 C -0.17585(12) 0.5467(3) 0.0170(2) 0.0397(9) Uani 1 1 d . . . . .
H12 H -0.1900 0.5492 -0.0313 0.048 Uiso 1 1 calc R . . . .
C35 C 0.23730(12) 0.8322(2) 0.3997(2) 0.0389(9) Uani 1 1 d . . . . .
H35 H 0.2330 0.8651 0.4385 0.047 Uiso 1 1 calc R . . . .
C21 C 0.10710(12) 0.5538(2) 0.14736(19) 0.0331(8) Uani 1 1 d . . . . .
H21 H 0.1015 0.6098 0.1404 0.040 Uiso 1 1 calc R . . . .
C20 C 0.15242(12) 0.5249(2) 0.1592(2) 0.0347(8) Uani 1 1 d . . . . .
H20 H 0.1778 0.5614 0.1608 0.042 Uiso 1 1 calc R . . . .
C47 C 0.11565(12) 0.7434(2) 0.36759(17) 0.0307(8) Uani 1 1 d . . . . .
H47A H 0.1458 0.7154 0.3743 0.046 Uiso 1 1 calc GR . . . .
H47B H 0.0949 0.7165 0.3954 0.046 Uiso 1 1 calc GR . . . .
H47C H 0.1204 0.7994 0.3832 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.12242(12) 1.1144(2) 0.3209(2) 0.0387(9) Uani 1 1 d . . . . .
C1 C -0.05567(12) 0.5485(2) 0.1264(2) 0.0321(8) Uani 1 1 d . . . . .
C15 C -0.13468(13) 0.5375(3) 0.1576(2) 0.0421(10) Uani 1 1 d . . . . .
H15 H -0.1206 0.5333 0.2059 0.051 Uiso 1 1 calc R . . . .
C14 C -0.18275(14) 0.5376(3) 0.1391(2) 0.0525(12) Uani 1 1 d . . . . .
H14 H -0.2017 0.5342 0.1746 0.063 Uiso 1 1 calc R . . . .
C3 C 0.02148(12) 0.5307(2) 0.1409(2) 0.0311(8) Uani 1 1 d . . . . .
C13 C -0.20326(13) 0.5428(3) 0.0683(2) 0.0505(12) Uani 1 1 d . . . . .
H13 H -0.2363 0.5437 0.0554 0.061 Uiso 1 1 calc R . . . .
C22A C 0.17217(13) 0.8553(3) 0.0958(3) 0.0272(11) Uani 0.5 1 d . . P C 1
C23A C 0.16459(14) 0.7728(3) 0.0882(3) 0.0369(13) Uani 0.5 1 d G . P C 1
H23A H 0.1339 0.7517 0.0847 0.044 Uiso 0.5 1 calc R . P C 1
C24A C 0.2019(2) 0.7213(2) 0.0856(3) 0.0523(17) Uani 0.5 1 d G . P C 1
H24A H 0.1967 0.6649 0.0803 0.063 Uiso 0.5 1 calc R . P C 1
C25A C 0.24681(16) 0.7521(3) 0.0907(3) 0.064(2) Uani 0.5 1 d G . P C 1
H25A H 0.2723 0.7169 0.0889 0.077 Uiso 0.5 1 calc R . P C 1
C26A C 0.25439(12) 0.8346(3) 0.0984(3) 0.0527(17) Uani 0.5 1 d G . P C 1
H26A H 0.2851 0.8557 0.1018 0.063 Uiso 0.5 1 calc R . P C 1
C27A C 0.21707(16) 0.8861(2) 0.1010(3) 0.0439(14) Uani 0.5 1 d G . P C 1
H27A H 0.2223 0.9425 0.1062 0.053 Uiso 0.5 1 calc R . P C 1
C43 C 0.09054(17) 1.2728(3) 0.3261(3) 0.0611(14) Uani 1 1 d . . . . .
H43 H 0.0804 1.3271 0.3273 0.073 Uiso 1 1 calc R . . . .
C42 C 0.07596(18) 1.2262(3) 0.2681(3) 0.0536(12) Uani 1 1 d . . . . .
H42 H 0.0545 1.2474 0.2294 0.064 Uiso 1 1 calc R . . . .
C36 C 0.26935(14) 0.7699(3) 0.4098(3) 0.0522(12) Uani 1 1 d . . . . .
H36 H 0.2871 0.7605 0.4555 0.063 Uiso 1 1 calc R . . . .
C45 C 0.13571(17) 1.1610(3) 0.3812(3) 0.078(2) Uani 1 1 d . . . . .
H45 H 0.1554 1.1387 0.4211 0.094 Uiso 1 1 calc R . . . .
C44 C 0.1203(2) 1.2401(3) 0.3831(4) 0.091(2) Uani 1 1 d . . . . .
H44 H 0.1303 1.2719 0.4240 0.109 Uiso 1 1 calc R . . . .
C4B C 0.1240(5) 0.8915(8) 0.0918(9) 0.023(2) Uani 0.5 1 d . . P C 2
C41 C 0.09221(15) 1.1477(2) 0.2650(2) 0.0430(10) Uani 1 1 d . . . . .
H41 H 0.0823 1.1165 0.2237 0.052 Uiso 1 1 calc R . . . .
C37 C 0.27566(16) 0.7217(3) 0.3546(3) 0.0616(14) Uani 1 1 d . . . . .
H37 H 0.2977 0.6789 0.3620 0.074 Uiso 1 1 calc R . . . .
C38 C 0.25018(17) 0.7351(3) 0.2883(3) 0.0604(13) Uani 1 1 d . . . . .
H38 H 0.2546 0.7016 0.2500 0.072 Uiso 1 1 calc R . . . .
C32B C 0.0913(2) 1.2294(3) 0.0441(3) 0.0481(17) Uani 0.5 1 d . . P C 2
H32B H 0.1130 1.2672 0.0316 0.058 Uiso 0.5 1 calc R . P C 2
C33B C 0.10480(15) 1.1499(3) 0.0582(3) 0.0376(14) Uani 0.5 1 d G . P C 2
H33B H 0.1357 1.1334 0.0552 0.045 Uiso 0.5 1 calc R . P C 2
C28B C 0.07311(18) 1.0945(2) 0.0765(3) 0.0286(17) Uani 0.5 1 d G . P C 2
C29B C 0.02791(16) 1.1186(3) 0.0808(3) 0.0455(17) Uani 0.5 1 d G . P C 2
H29B H 0.0063 1.0808 0.0934 0.055 Uiso 0.5 1 calc R . P C 2
C30B C 0.01441(18) 1.1981(4) 0.0668(4) 0.059(2) Uani 0.5 1 d G . P C 2
H30B H -0.0165 1.2146 0.0697 0.071 Uiso 0.5 1 calc R . P C 2
C31B C 0.0461(2) 1.2535(3) 0.0484(4) 0.062(2) Uani 0.5 1 d G . P C 2
H31B H 0.0369 1.3078 0.0388 0.074 Uiso 0.5 1 calc R . P C 2
C28A C 0.05404(16) 1.0874(3) 0.0801(3) 0.0286(17) Uani 0.5 1 d . . P C 1
C33A C 0.00641(16) 1.0836(3) 0.0811(4) 0.0455(17) Uani 0.5 1 d G . P C 1
H33A H -0.0077 1.0334 0.0885 0.055 Uiso 0.5 1 calc R . P C 1
C32A C -0.02055(15) 1.1531(4) 0.0714(3) 0.059(2) Uani 0.5 1 d G . P C 1
H32A H -0.0531 1.1505 0.0721 0.071 Uiso 0.5 1 calc R . P C 1
C31A C 0.0001(2) 1.2265(3) 0.0606(3) 0.062(2) Uani 0.5 1 d G . P C 1
H31A H -0.0183 1.2741 0.0540 0.074 Uiso 0.5 1 calc R . P C 1
C30A C 0.0478(2) 1.2303(3) 0.0596(3) 0.0481(17) Uani 0.5 1 d G . P C 1
H30A H 0.0619 1.2805 0.0522 0.058 Uiso 0.5 1 calc R . P C 1
C29A C 0.07472(15) 1.1608(3) 0.0693(3) 0.0376(14) Uani 0.5 1 d G . P C 1
H29A H 0.1073 1.1634 0.0686 0.045 Uiso 0.5 1 calc R . P C 1
C22B C 0.15013(15) 0.8139(3) 0.0754(3) 0.0272(11) Uani 0.5 1 d . . P C 2
C23B C 0.12666(13) 0.7428(3) 0.0538(3) 0.0369(13) Uani 0.5 1 d G . P C 2
H23B H 0.0936 0.7403 0.0494 0.044 Uiso 0.5 1 calc R . P C 2
C24B C 0.15151(18) 0.6754(2) 0.0386(3) 0.0523(17) Uani 0.5 1 d G . P C 2
H24B H 0.1355 0.6269 0.0239 0.063 Uiso 0.5 1 calc R . P C 2
C25B C 0.19982(18) 0.6792(3) 0.0450(3) 0.064(2) Uani 0.5 1 d G . P C 2
H25B H 0.2168 0.6331 0.0346 0.077 Uiso 0.5 1 calc R . P C 2
C26B C 0.22329(12) 0.7503(4) 0.0666(3) 0.0527(17) Uani 0.5 1 d G . P C 2
H26B H 0.2563 0.7528 0.0709 0.063 Uiso 0.5 1 calc R . P C 2
C27B C 0.19844(15) 0.8176(3) 0.0817(3) 0.0439(14) Uani 0.5 1 d G . P C 2
H27B H 0.2145 0.8662 0.0965 0.053 Uiso 0.5 1 calc R . P C 2
C6A C 0.0828(9) 1.0160(16) 0.0985(11) 0.021(3) Uani 0.5 1 d . . P C 1
C5A C 0.1213(8) 0.9893(10) 0.0740(9) 0.024(2) Uani 0.5 1 d . . P C 1
C4A C 0.1354(5) 0.9145(8) 0.1027(9) 0.023(2) Uani 0.5 1 d . . P C 1
Cl2A Cl 0.15009(7) 1.03551(14) 0.01129(11) 0.0302(4) Uani 0.5 1 d . . P C 1
C1AA C 0.0372(8) 0.8992(17) 0.3614(12) 0.065(2) Uani 0.25 1 d . U P D 1
H1AA H 0.0362 0.8487 0.3347 0.097 Uiso 0.25 1 calc GR . P D 1
H1AB H 0.0178 0.8940 0.3980 0.097 Uiso 0.25 1 calc GR . P D 1
H1AC H 0.0695 0.9107 0.3836 0.097 Uiso 0.25 1 calc GR . P D 1
C48A C 0.0410(2) 0.9466(5) 0.3817(4) 0.065(2) Uani 0.75 1 d . U P D 2
H48A H 0.0581 0.8960 0.3796 0.097 Uiso 0.75 1 calc GR . P D 2
H48B H 0.0173 0.9395 0.4117 0.097 Uiso 0.75 1 calc GR . P D 2
H48C H 0.0629 0.9891 0.4015 0.097 Uiso 0.75 1 calc GR . P D 2
C46A C 0.0355(2) 0.7445(4) 0.1046(3) 0.0454(17) Uani 0.75 1 d . . P E 2
H46A H 0.0021 0.7427 0.1063 0.068 Uiso 0.75 1 calc GR . P E 2
H46B H 0.0437 0.6997 0.0760 0.068 Uiso 0.75 1 calc GR . P E 2
H46C H 0.0430 0.7956 0.0836 0.068 Uiso 0.75 1 calc GR . P E 2
C0AA C 0.0144(7) 0.7518(15) 0.1191(11) 0.0454(17) Uani 0.25 1 d . U P E 1
H0AA H -0.0110 0.7645 0.1447 0.068 Uiso 0.25 1 calc GR . P E 1
H0AB H 0.0067 0.7027 0.0912 0.068 Uiso 0.25 1 calc GR . P E 1
H0AC H 0.0186 0.7965 0.0876 0.068 Uiso 0.25 1 calc GR . P E 1
Cl3A Cl 0.22872(8) 1.03633(18) 0.3991(2) 0.0341(6) Uani 0.620(6) 1 d D . P B 1
Cl1A Cl -0.03217(18) 0.4188(3) 0.0534(3) 0.0311(7) Uani 0.525(6) 1 d . . P A 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
Cu3 Cu2 Cu1 117.698(16) . .
O2 Cu2 Cu1 38.02(6) . .
O2 Cu2 Cu3 115.64(7) . .
O2 Cu2 N5 98.50(10) . .
O2 Cu2 N3 172.13(11) . .
O1 Cu2 Cu1 38.40(7) . .
O1 Cu2 Cu3 109.77(8) . .
O1 Cu2 O2 76.36(9) . .
O1 Cu2 N5 170.83(11) . .
O1 Cu2 N3 96.33(12) . .
N5 Cu2 Cu1 135.68(8) . .
N5 Cu2 Cu3 65.31(8) . .
N5 Cu2 N3 88.35(12) . .
N3 Cu2 Cu1 134.49(10) . .
N3 Cu2 Cu3 63.75(8) . .
O2 Cu1 Cu2 38.22(6) . .
O2 Cu1 O1 75.97(9) . .
O2 Cu1 N2 169.08(11) . .
O2 Cu1 N1 102.08(10) . 2
O1 Cu1 Cu2 37.81(7) . .
O1 Cu1 N2 93.39(11) . .
O1 Cu1 N1 168.10(12) . 2
N2 Cu1 Cu2 131.20(9) . .
N2 Cu1 N1 88.83(12) . 2
N1 Cu1 Cu2 138.55(9) 2 .
Cu3 Cu3 Cu2 120.982(11) 2 .
N4 Cu3 Cu2 66.58(8) . .
N4 Cu3 Cu3 137.65(8) . 2
O3 Cu3 Cu2 107.72(9) . .
O3 Cu3 Cu2 117.00(9) 2 .
O3 Cu3 Cu3 38.65(8) 2 2
O3 Cu3 Cu3 38.24(7) . 2
O3 Cu3 N4 170.92(13) . .
O3 Cu3 N4 99.20(11) 2 .
O3 Cu3 O3 76.79(12) 2 .
O3 Cu3 N6 171.43(11) 2 .
O3 Cu3 N6 94.67(11) . .
N6 Cu3 Cu2 64.52(8) . .
N6 Cu3 Cu3 132.86(8) . 2
N6 Cu3 N4 89.13(11) . .
Cu1 O2 Cu2 103.76(9) . .
C47 O2 Cu2 128.5(2) . .
C47 O2 Cu1 127.71(19) . .
Cu2 O1 Cu1 103.79(10) . .
C46A O1 Cu2 126.0(3) . .
C46A O1 Cu1 128.4(3) . .
C0AA O1 Cu2 127.1(9) . .
C0AA O1 Cu1 111.8(9) . .
N6 N5 Cu2 114.20(19) . .
C7 N5 Cu2 136.6(2) . .
C7 N5 N6 108.7(3) . .
N3 N4 Cu3 111.1(2) . .
N3 N4 C6B 103.8(10) . .
C6B N4 Cu3 138.3(10) . .
C6A N4 Cu3 126.4(10) . .
C6A N4 N3 114.9(11) . .
N1 N2 Cu1 118.2(2) . .
C3 N2 Cu1 132.5(2) . .
C3 N2 N1 109.3(3) . .
N2 N1 Cu1 112.23(19) . 2
C1 N1 Cu1 135.6(2) . 2
C1 N1 N2 108.1(3) . .
Cu3 O3 Cu3 103.11(12) 2 .
C1AA O3 Cu3 118.6(9) . 2
C1AA O3 Cu3 112.8(9) . .
C48A O3 Cu3 128.3(3) . 2
C48A O3 Cu3 126.5(3) . .
N5 N6 Cu3 115.5(2) . .
C9 N6 Cu3 134.8(2) . .
C9 N6 N5 109.7(3) . .
N5 C7 C8 106.8(3) . .
N5 C7 C34 121.8(3) . .
C8 C7 C34 131.4(3) . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.8(3) . .
C20 C19 H19 120.1 . .
C19 C18 H18 120.0 . .
C19 C18 C17 120.1(4) . .
C17 C18 H18 120.0 . .
C1 C2 Cl1B 127.2(3) . .
C1 C2 C3 106.8(3) . .
C1 C2 Cl1A 123.3(3) . .
C3 C2 Cl1B 125.3(3) . .
C3 C2 Cl1A 128.9(3) . .
C17 C16 C21 118.9(3) . .
C17 C16 C3 119.5(3) . .
C21 C16 C3 121.3(3) . .
C18 C17 H17 119.8 . .
C16 C17 C18 120.4(4) . .
C16 C17 H17 119.8 . .
N4 N3 Cu2 118.2(2) . .
N4 N3 C4A 104.1(7) . .
C4B N3 Cu2 129.3(8) . .
C4B N3 N4 112.1(8) . .
C4A N3 Cu2 129.8(7) . .
C11 C10 C1 120.5(3) . .
C15 C10 C11 119.1(3) . .
C15 C10 C1 120.3(3) . .
C7 C8 Cl3B 123.7(3) . .
C7 C8 Cl3A 125.2(3) . .
C9 C8 Cl3B 124.7(3) . .
C9 C8 C7 108.0(3) . .
C9 C8 Cl3A 126.7(3) . .
N6 C9 C8 106.8(3) . .
N6 C9 C40 121.3(3) . .
C8 C9 C40 131.9(3) . .
C39 C34 C7 120.9(3) . .
C39 C34 C35 118.4(3) . .
C35 C34 C7 120.7(3) . .
C6B C5B Cl2B 129.1(18) . .
C6B C5B C4B 103.5(19) . .
C4B C5B Cl2B 126.9(12) . .
C10 C11 H11 119.9 . .
C12 C11 C10 120.2(4) . .
C12 C11 H11 119.9 . .
C34 C39 H39 119.6 . .
C38 C39 C34 120.9(4) . .
C38 C39 H39 119.6 . .
N4 C6B C28B 121.8(16) . .
C5B C6B N4 110(2) . .
C5B C6B C28B 128(2) . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.3(4) . .
C13 C12 H12 119.9 . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.3(4) . .
C36 C35 H35 119.9 . .
C16 C21 H21 119.9 . .
C20 C21 C16 120.2(4) . .
C20 C21 H21 119.9 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
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 . .
C45 C40 C9 121.8(4) . .
C41 C40 C9 120.0(4) . .
C41 C40 C45 118.1(4) . .
N1 C1 C2 108.1(3) . .
N1 C1 C10 122.1(3) . .
C2 C1 C10 129.8(3) . .
C10 C15 H15 119.7 . .
C14 C15 C10 120.6(4) . .
C14 C15 H15 119.7 . .
C15 C14 H14 120.2 . .
C15 C14 C13 119.6(4) . .
C13 C14 H14 120.2 . .
N2 C3 C2 107.7(3) . .
N2 C3 C16 120.1(3) . .
C2 C3 C16 132.0(3) . .
C12 C13 C14 120.2(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C23A C22A C27A 120.0 . .
C23A C22A C4A 124.2(5) . .
C27A C22A C4A 115.7(5) . .
C22A C23A H23A 120.0 . .
C22A C23A C24A 120.0 . .
C24A C23A H23A 120.0 . .
C23A C24A H24A 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24A 120.0 . .
C24A C25A H25A 120.0 . .
C24A C25A C26A 120.0 . .
C26A C25A H25A 120.0 . .
C25A C26A H26A 120.0 . .
C27A C26A C25A 120.0 . .
C27A C26A H26A 120.0 . .
C22A C27A H27A 120.0 . .
C26A C27A C22A 120.0 . .
C26A C27A H27A 120.0 . .
C42 C43 H43 120.4 . .
C42 C43 C44 119.2(4) . .
C44 C43 H43 120.4 . .
C43 C42 H42 119.8 . .
C43 C42 C41 120.5(5) . .
C41 C42 H42 119.8 . .
C35 C36 H36 119.8 . .
C37 C36 C35 120.5(4) . .
C37 C36 H36 119.8 . .
C40 C45 H45 119.8 . .
C44 C45 C40 120.3(5) . .
C44 C45 H45 119.8 . .
C43 C44 C45 120.6(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
N3 C4B C5B 109.9(13) . .
N3 C4B C22B 121.0(11) . .
C5B C4B C22B 129.1(14) . .
C40 C41 C42 121.2(4) . .
C40 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
C36 C37 H37 120.0 . .
C36 C37 C38 120.1(4) . .
C38 C37 H37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 C39 119.9(5) . .
C37 C38 H38 120.0 . .
C33B C32B H32B 120.0 . .
C33B C32B C31B 120.0 . .
C31B C32B H32B 120.0 . .
C32B C33B H33B 120.0 . .
C28B C33B C32B 120.0 . .
C28B C33B H33B 120.0 . .
C33B C28B C6B 118.9(10) . .
C33B C28B C29B 120.0 . .
C29B C28B C6B 121.0(10) . .
C28B C29B H29B 120.0 . .
C30B C29B C28B 120.0 . .
C30B C29B H29B 120.0 . .
C29B C30B H30B 120.0 . .
C29B C30B C31B 120.0 . .
C31B C30B H30B 120.0 . .
C32B C31B H31B 120.0 . .
C30B C31B C32B 120.0 . .
C30B C31B H31B 120.0 . .
C33A C28A C29A 120.0 . .
C33A C28A C6A 119.4(11) . .
C29A C28A C6A 120.2(11) . .
C28A C33A H33A 120.0 . .
C28A C33A C32A 120.0 . .
C32A C33A H33A 120.0 . .
C33A C32A H32A 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A H32A 120.0 . .
C32A C31A H31A 120.0 . .
C30A C31A C32A 120.0 . .
C30A C31A H31A 120.0 . .
C31A C30A H30A 120.0 . .
C29A C30A C31A 120.0 . .
C29A C30A H30A 120.0 . .
C28A C29A H29A 120.0 . .
C30A C29A C28A 120.0 . .
C30A C29A H29A 120.0 . .
C23B C22B C4B 122.1(4) . .
C23B C22B C27B 120.0 . .
C27B C22B C4B 117.9(4) . .
C22B C23B H23B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
C23B C24B H24B 120.0 . .
C23B C24B C25B 120.0 . .
C25B C24B H24B 120.0 . .
C24B C25B H25B 120.0 . .
C24B C25B C26B 120.0 . .
C26B C25B H25B 120.0 . .
C25B C26B H26B 120.0 . .
C27B C26B C25B 120.0 . .
C27B C26B H26B 120.0 . .
C22B C27B H27B 120.0 . .
C26B C27B C22B 120.0 . .
C26B C27B H27B 120.0 . .
N4 C6A C28A 123.3(17) . .
N4 C6A C5A 106(2) . .
C5A C6A C28A 131(2) . .
C6A C5A C4A 111(2) . .
C6A C5A Cl2A 127.8(18) . .
C4A C5A Cl2A 121.2(14) . .
N3 C4A C22A 118.9(10) . .
C5A C4A N3 103.8(14) . .
C5A C4A C22A 136.8(15) . .
O3 C1AA H1AA 109.5 . .
O3 C1AA H1AB 109.5 . .
O3 C1AA H1AC 109.5 . .
H1AA C1AA H1AB 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
O3 C48A H48A 109.5 . .
O3 C48A H48B 109.5 . .
O3 C48A H48C 109.5 . .
H48A C48A H48B 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
O1 C46A H46A 109.5 . .
O1 C46A H46B 109.5 . .
O1 C46A H46C 109.5 . .
H46A C46A H46B 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
O1 C0AA H0AA 109.5 . .
O1 C0AA H0AB 109.5 . .
O1 C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 Cu1 3.0168(5) .
Cu2 Cu3 3.0120(6) .
Cu2 O2 1.922(2) .
Cu2 O1 1.904(2) .
Cu2 N5 1.953(3) .
Cu2 N3 1.975(3) .
Cu1 O2 1.913(2) .
Cu1 O1 1.930(2) .
Cu1 N2 1.959(3) .
Cu1 N1 1.964(3) 2
Cu3 Cu3 2.9933(7) 2
Cu3 N4 1.985(3) .
Cu3 O3 1.902(2) 2
Cu3 O3 1.919(2) .
Cu3 N6 1.958(3) .
Cl1B C2 1.776(6) .
Cl3B C8 1.716(4) .
Cl2B C5B 1.69(2) .
O2 C47 1.420(4) .
O1 C46A 1.414(6) .
O1 C0AA 1.59(2) .
N5 N6 1.358(4) .
N5 C7 1.355(4) .
N4 N3 1.354(4) .
N4 C6B 1.41(3) .
N4 C6A 1.29(3) .
N2 N1 1.368(4) .
N2 C3 1.341(4) .
N1 Cu1 1.964(3) 2
N1 C1 1.349(4) .
O3 Cu3 1.902(2) 2
O3 C1AA 1.57(2) .
O3 C48A 1.468(7) .
N6 C9 1.344(4) .
C7 C8 1.390(5) .
C7 C34 1.468(5) .
C19 H19 0.9500 .
C19 C18 1.378(5) .
C19 C20 1.384(5) .
C18 H18 0.9500 .
C18 C17 1.393(5) .
C2 C1 1.388(5) .
C2 C3 1.392(5) .
C2 Cl1A 1.701(6) .
C16 C17 1.392(5) .
C16 C21 1.393(5) .
C16 C3 1.475(5) .
C17 H17 0.9500 .
N3 C4B 1.297(17) .
N3 C4A 1.448(16) .
C10 C11 1.393(5) .
C10 C1 1.472(5) .
C10 C15 1.388(6) .
C8 C9 1.386(5) .
C8 Cl3A 1.767(3) .
C9 C40 1.477(5) .
C34 C39 1.384(6) .
C34 C35 1.397(5) .
C5B C6B 1.39(3) .
C5B C4B 1.40(3) .
C11 H11 0.9500 .
C11 C12 1.378(5) .
C39 H39 0.9500 .
C39 C38 1.384(6) .
C6B C28B 1.51(3) .
C12 H12 0.9500 .
C12 C13 1.374(6) .
C35 H35 0.9500 .
C35 C36 1.383(6) .
C21 H21 0.9500 .
C21 C20 1.383(5) .
C20 H20 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C40 C45 1.392(6) .
C40 C41 1.379(6) .
C15 H15 0.9500 .
C15 C14 1.381(5) .
C14 H14 0.9500 .
C14 C13 1.391(6) .
C13 H13 0.9500 .
C22A C23A 1.3900 .
C22A C27A 1.3900 .
C22A C4A 1.474(17) .
C23A H23A 0.9500 .
C23A C24A 1.3900 .
C24A H24A 0.9500 .
C24A C25A 1.3900 .
C25A H25A 0.9500 .
C25A C26A 1.3900 .
C26A H26A 0.9500 .
C26A C27A 1.3900 .
C27A H27A 0.9500 .
C43 H43 0.9500 .
C43 C42 1.363(7) .
C43 C44 1.385(8) .
C42 H42 0.9500 .
C42 C41 1.390(6) .
C36 H36 0.9500 .
C36 C37 1.367(7) .
C45 H45 0.9500 .
C45 C44 1.389(7) .
C44 H44 0.9500 .
C4B C22B 1.557(16) .
C41 H41 0.9500 .
C37 H37 0.9500 .
C37 C38 1.377(7) .
C38 H38 0.9500 .
C32B H32B 0.9500 .
C32B C33B 1.3900 .
C32B C31B 1.3900 .
C33B H33B 0.9500 .
C33B C28B 1.3900 .
C28B C29B 1.3900 .
C29B H29B 0.9500 .
C29B C30B 1.3900 .
C30B H30B 0.9500 .
C30B C31B 1.3900 .
C31B H31B 0.9500 .
C28A C33A 1.3900 .
C28A C29A 1.3900 .
C28A C6A 1.46(3) .
C33A H33A 0.9500 .
C33A C32A 1.3900 .
C32A H32A 0.9500 .
C32A C31A 1.3900 .
C31A H31A 0.9500 .
C31A C30A 1.3900 .
C30A H30A 0.9500 .
C30A C29A 1.3900 .
C29A H29A 0.9500 .
C22B C23B 1.3900 .
C22B C27B 1.3900 .
C23B H23B 0.9500 .
C23B C24B 1.3900 .
C24B H24B 0.9500 .
C24B C25B 1.3900 .
C25B H25B 0.9500 .
C25B C26B 1.3900 .
C26B H26B 0.9500 .
C26B C27B 1.3900 .
C27B H27B 0.9500 .
C6A C5A 1.36(3) .
C5A C4A 1.39(3) .
C5A Cl2A 1.76(2) .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
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 N5 N6 Cu3 7.7(3) . .
Cu2 N5 N6 C9 -173.5(2) . .
Cu2 N5 C7 C8 171.8(3) . .
Cu2 N5 C7 C34 -7.4(5) . .
Cu2 N3 C4B C5B -161.2(10) . .
Cu2 N3 C4B C22B 20.4(11) . .
Cu2 N3 C4A C22A 31.7(12) . .
Cu2 N3 C4A C5A -155.1(8) . .
Cu1 N2 N1 Cu1 -19.5(3) . 2
Cu1 N2 N1 C1 179.5(2) . .
Cu1 N2 C3 C2 -178.9(3) . .
Cu1 N2 C3 C16 6.0(6) . .
Cu1 N1 C1 C2 -154.6(3) 2 .
Cu1 N1 C1 C10 24.9(6) 2 .
Cu3 N4 N3 Cu2 7.3(3) . .
Cu3 N4 N3 C4B -165.3(5) . .
Cu3 N4 N3 C4A -144.6(5) . .
Cu3 N4 C6B C5B 150.1(11) . .
Cu3 N4 C6B C28B -23(3) . .
Cu3 N4 C6A C28A -43(2) . .
Cu3 N4 C6A C5A 143.6(11) . .
Cu3 N6 C9 C8 178.1(3) . .
Cu3 N6 C9 C40 -3.5(6) . .
Cl1B C2 C1 N1 -169.2(4) . .
Cl1B C2 C1 C10 11.4(7) . .
Cl1B C2 C3 N2 168.8(4) . .
Cl1B C2 C3 C16 -16.8(7) . .
Cl3B C8 C9 N6 159.8(4) . .
Cl3B C8 C9 C40 -18.5(7) . .
Cl2B C5B C6B N4 173.9(14) . .
Cl2B C5B C6B C28B -13(3) . .
Cl2B C5B C4B N3 -179.5(13) . .
Cl2B C5B C4B C22B -1(2) . .
N5 N6 C9 C8 -0.4(4) . .
N5 N6 C9 C40 178.0(3) . .
N5 C7 C8 Cl3B -160.0(3) . .
N5 C7 C8 C9 -0.8(4) . .
N5 C7 C8 Cl3A 177.6(3) . .
N5 C7 C34 C39 44.4(5) . .
N5 C7 C34 C35 -135.5(4) . .
N4 N3 C4B C5B 10.3(12) . .
N4 N3 C4B C22B -168.0(7) . .
N4 N3 C4A C22A 179.0(8) . .
N4 N3 C4A C5A -7.7(10) . .
N4 C6B C28B C33B 145.7(14) . .
N4 C6B C28B C29B -37(2) . .
N4 C6A C5A C4A -2(2) . .
N4 C6A C5A Cl2A 174.2(12) . .
N2 N1 C1 C2 -0.2(4) . .
N2 N1 C1 C10 179.3(3) . .
N1 N2 C3 C2 1.8(4) . .
N1 N2 C3 C16 -173.4(3) . .
N6 N5 C7 C8 0.5(4) . .
N6 N5 C7 C34 -178.7(3) . .
N6 C9 C40 C45 146.1(4) . .
N6 C9 C40 C41 -31.5(6) . .
C7 N5 N6 Cu3 -178.9(2) . .
C7 N5 N6 C9 0.0(4) . .
C7 C8 C9 N6 0.7(4) . .
C7 C8 C9 C40 -177.5(4) . .
C7 C34 C39 C38 -179.8(4) . .
C7 C34 C35 C36 -179.9(3) . .
C19 C18 C17 C16 0.2(6) . .
C18 C19 C20 C21 0.2(6) . .
C16 C21 C20 C19 0.7(6) . .
C17 C16 C21 C20 -1.2(6) . .
C17 C16 C3 N2 129.2(4) . .
C17 C16 C3 C2 -44.6(6) . .
N3 N4 C6B C5B 3.8(18) . .
N3 N4 C6B C28B -169.5(15) . .
N3 N4 C6A C28A 170.4(13) . .
N3 N4 C6A C5A -3.1(19) . .
N3 C4B C22B C23B 60.5(12) . .
N3 C4B C22B C27B -120.5(7) . .
C10 C11 C12 C13 0.1(6) . .
C10 C15 C14 C13 0.7(7) . .
C8 C7 C34 C39 -134.5(4) . .
C8 C7 C34 C35 45.6(6) . .
C8 C9 C40 C45 -35.9(7) . .
C8 C9 C40 C41 146.5(4) . .
C9 C40 C45 C44 179.7(5) . .
C9 C40 C41 C42 178.7(4) . .
C34 C7 C8 Cl3B 19.0(7) . .
C34 C7 C8 C9 178.3(4) . .
C34 C7 C8 Cl3A -3.3(6) . .
C34 C39 C38 C37 -0.2(7) . .
C34 C35 C36 C37 -0.4(6) . .
C5B C6B C28B C33B -26(3) . .
C5B C6B C28B C29B 150.6(18) . .
C5B C4B C22B C23B -117.5(13) . .
C5B C4B C22B C27B 61.5(16) . .
C11 C10 C1 N1 126.0(4) . .
C11 C10 C1 C2 -54.5(6) . .
C11 C10 C15 C14 -1.8(6) . .
C11 C12 C13 C14 -1.2(7) . .
C39 C34 C35 C36 0.2(5) . .
C6B N4 N3 Cu2 164.0(10) . .
C6B N4 N3 C4B -8.6(11) . .
C6B C5B C4B N3 -7.2(18) . .
C6B C5B C4B C22B 171.0(13) . .
C6B C28B C29B C30B -176.8(11) . .
C35 C34 C39 C38 0.1(6) . .
C35 C36 C37 C38 0.2(7) . .
C21 C16 C17 C18 0.8(6) . .
C21 C16 C3 N2 -45.2(5) . .
C21 C16 C3 C2 141.0(4) . .
C20 C19 C18 C17 -0.7(6) . .
C40 C45 C44 C43 1.8(10) . .
C1 C2 C3 N2 -1.9(5) . .
C1 C2 C3 C16 172.5(4) . .
C1 C10 C11 C12 -176.3(4) . .
C1 C10 C15 C14 175.9(4) . .
C15 C10 C11 C12 1.5(6) . .
C15 C10 C1 N1 -51.7(6) . .
C15 C10 C1 C2 127.7(5) . .
C15 C14 C13 C12 0.8(8) . .
C3 N2 N1 Cu1 159.9(2) . 2
C3 N2 N1 C1 -1.0(4) . .
C3 C2 C1 N1 1.2(5) . .
C3 C2 C1 C10 -178.2(4) . .
C3 C16 C17 C18 -173.8(4) . .
C3 C16 C21 C20 173.2(3) . .
C22A C23A C24A C25A 0.0 . .
C23A C22A C27A C26A 0.0 . .
C23A C22A C4A N3 35.9(13) . .
C23A C22A C4A C5A -134.5(13) . .
C23A C24A C25A C26A 0.0 . .
C24A C25A C26A C27A 0.0 . .
C25A C26A C27A C22A 0.0 . .
C27A C22A C23A C24A 0.0 . .
C27A C22A C4A N3 -141.1(6) . .
C27A C22A C4A C5A 48.5(18) . .
C43 C42 C41 C40 1.6(7) . .
C42 C43 C44 C45 0.9(10) . .
C36 C37 C38 C39 0.1(8) . .
C45 C40 C41 C42 1.1(7) . .
C44 C43 C42 C41 -2.5(8) . .
C4B C5B C6B N4 2(2) . .
C4B C5B C6B C28B 174.6(18) . .
C4B C22B C23B C24B 179.0(9) . .
C4B C22B C27B C26B -179.0(8) . .
C41 C40 C45 C44 -2.7(8) . .
C32B C33B C28B C6B 176.8(11) . .
C32B C33B C28B C29B 0.0 . .
C33B C32B C31B C30B 0.0 . .
C33B C28B C29B C30B 0.0 . .
C28B C29B C30B C31B 0.0 . .
C29B C30B C31B C32B 0.0 . .
C31B C32B C33B C28B 0.0 . .
C28A C33A C32A C31A 0.0 . .
C28A C6A C5A C4A -175.3(19) . .
C28A C6A C5A Cl2A 1(3) . .
C33A C28A C29A C30A 0.0 . .
C33A C28A C6A N4 -25(2) . .
C33A C28A C6A C5A 147(2) . .
C33A C32A C31A C30A 0.0 . .
C32A C31A C30A C29A 0.0 . .
C31A C30A C29A C28A 0.0 . .
C29A C28A C33A C32A 0.0 . .
C29A C28A C6A N4 147.7(15) . .
C29A C28A C6A C5A -41(3) . .
C22B C23B C24B C25B 0.0 . .
C23B C22B C27B C26B 0.0 . .
C23B C24B C25B C26B 0.0 . .
C24B C25B C26B C27B 0.0 . .
C25B C26B C27B C22B 0.0 . .
C27B C22B C23B C24B 0.0 . .
C6A N4 N3 Cu2 159.0(12) . .
C6A N4 N3 C4A 7.1(13) . .
C6A C28A C33A C32A 172.8(11) . .
C6A C28A C29A C30A -172.8(11) . .
C6A C5A C4A N3 6.5(18) . .
C6A C5A C4A C22A 177.8(15) . .
C4A C22A C23A C24A -176.9(9) . .
C4A C22A C27A C26A 177.1(8) . .
Cl2A C5A C4A N3 -170.5(10) . .
Cl2A C5A C4A C22A 1(2) . .
Cl3A C8 C9 N6 -177.6(3) . .
Cl3A C8 C9 C40 4.2(7) . .
Cl1A C2 C1 N1 170.8(4) . .
Cl1A C2 C1 C10 -8.7(7) . .
Cl1A C2 C3 N2 -170.6(4) . .
Cl1A C2 C3 C16 3.8(8) . .
