#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:34:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703133.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_7703133
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         '2(C93.5 H73 Cl6 Cu6 N12 O6)'
_chemical_formula_sum            'C187 H146 Cl12 Cu12 N24 O12'
_chemical_formula_weight         4109.15
_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   mixed
_atom_sites_solution_primary     iterative
_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                 100.186(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.0473(9)
_cell_length_b                   16.4211(7)
_cell_length_c                   19.2985(7)
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.6940
_cell_measurement_theta_min      3.7140
_cell_volume                     9060.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  30.00   1.00   75.00    --  -19.25  37.00  90.00   73
  2  ω    -43.00  21.00   1.00   75.00    --  -19.25  19.00  30.00   64
  3  ω     37.00  70.00   1.00   75.00    --   18.94 178.00-150.00   33
  4  ω     36.00  94.00   1.00   75.00    --   18.94 178.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166769000
_diffrn_orient_matrix_UB_12      -0.0199237000
_diffrn_orient_matrix_UB_13      0.0257709000
_diffrn_orient_matrix_UB_21      0.0039962000
_diffrn_orient_matrix_UB_22      -0.0290722000
_diffrn_orient_matrix_UB_23      -0.0254627000
_diffrn_orient_matrix_UB_31      0.0179202000
_diffrn_orient_matrix_UB_32      0.0249697000
_diffrn_orient_matrix_UB_33      -0.0091090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17004
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.143
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      2.567
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0545
_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)+(0.0444P)²+73.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6326
_reflns_number_total             7954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04263f2.cif
_cod_data_source_block           '[CuIIpz(OMe)]6+H2O+72H'
_cod_depositor_comments
'Adding full bibliography for 7703129--7703138.cif.'
_cod_database_code               7703133
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6+H20
_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 99.62
_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. Restrained distances
 O3A-H3A
 0.84 with sigma of 0.005
 O1B-H1B
 1.84 with sigma of 0.005
 C4-C22A \\sim C4-C22B
 with sigma of 0.02
 C6-C28A \\sim C6-C28B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C48B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O1A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C48B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28A) = Uanis(C28B)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31A) = Uanis(C31B)
Uanis(C30A) = Uanis(C30B)
Uanis(C29A) = Uanis(C29B)
Uanis(C22A) = Uanis(C22B)
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(C25A) = Uanis(C25B)
Uanis(C24B) = Uanis(C24A)
Uanis(C23A) = Uanis(C23B)
Uanis(O3B) = Uanis(O3A)
Uanis(O1A) = Uanis(O1B)
4. Others
 Fixed Sof: Cl2A(0.75) O1B(0.5) H1B(0.5) O3B(0.25) C22A(0.75) C27A(0.75)
 H27A(0.75) C26A(0.75) H26A(0.75) C23A(0.75) H23A(0.75) C25A(0.75) H25A(0.75)
 C24A(0.75) H24A(0.75) C48B(0.25) H48A(0.25) H48B(0.25) H48C(0.25) O3A(0.75)
 H3A(0.75) C46A(0.5) H46A(0.5) H46B(0.5) H46C(0.5) O1A(0.5) C28A(0.75)
 C33A(0.75) H33A(0.75) C29A(0.75) H29A(0.75) C30A(0.75) H30A(0.75) C32A(0.75)
 H32A(0.75) C31A(0.75) H31A(0.75) C28B(0.25) C33B(0.25) H33B(0.25) C32B(0.25)
 H32B(0.25) C31B(0.25) H31B(0.25) C30B(0.25) H30B(0.25) C29B(0.25) H29B(0.25)
 C22B(0.25) C27B(0.25) H27B(0.25) C26B(0.25) H26B(0.25) C25B(0.25) H25B(0.25)
 C24B(0.25) H24B(0.25) C23B(0.25) H23B(0.25) Cl2B(0.25)
5.a Riding coordinates:
 O1B(H1B), O3A(H3A)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C17(H17), C11(H11), C12(H12), C39(H39), C21(H21),
 C37(H37), C14(H14), C13(H13), C35(H35), C43(H43), C36(H36), C15(H15), C38(H38),
  C20(H20), C44(H44), C27A(H27A), C26A(H26A), C41(H41), C23A(H23A), C25A(H25A),
 C42(H42), C45(H45), C24A(H24A), C33A(H33A), C29A(H29A), C30A(H30A), C32A(H32A),
  C31A(H31A), C33B(H33B), C32B(H32B), C31B(H31B), C30B(H30B), C29B(H29B),
 C27B(H27B), C26B(H26B), C25B(H25B), C24B(H24B), C23B(H23B)
5.c Fitted hexagon refined as free rotating group:
 C28B(C33B,C32B,C31B,C30B,C29B), C22B(C27B,C26B,C25B,C24B,C23B)
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48B(H48A,H48B,H48C), C46A(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.730
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
Cu1 Cu 0.60186(2) 0.32779(4) 0.72346(3) 0.02697(15) Uani 1 1 d . . . . .
Cu2 Cu 0.55323(2) 0.17129(4) 0.74721(3) 0.02667(15) Uani 1 1 d . . . . .
Cu3 Cu 0.54683(2) 0.48674(4) 0.72751(3) 0.03415(17) Uani 1 1 d . . . . .
Cl3 Cl 0.72940(4) 0.54551(10) 0.89745(9) 0.0569(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46918(4) -0.07019(9) 0.54586(8) 0.0446(3) Uani 1 1 d . . . . .
Cl2A Cl 0.64321(13) 0.53717(18) 0.50121(18) 0.0605(8) Uani 0.75 1 d . . P A 1
O2 O 0.59515(11) 0.2513(2) 0.79660(16) 0.0304(8) Uani 1 1 d . . . . .
O1B O 0.5604(8) 0.2490(17) 0.6757(16) 0.027(3) Uani 0.5 1 d D . P B 2
H1B H 0.5492 0.2452 0.6315 0.033 Uiso 0.5 1 d DR . P B 2
N1 N 0.46551(12) 0.1110(3) 0.6736(2) 0.0295(9) Uani 1 1 d . . . . .
O3B O 0.4819(9) 0.4568(14) 0.6898(14) 0.0507(17) Uani 0.25 1 d . U P C 2
N2 N 0.51270(12) 0.0999(2) 0.6814(2) 0.0282(9) Uani 1 1 d . . . . .
N6 N 0.61115(13) 0.4847(3) 0.7805(2) 0.0304(9) Uani 1 1 d . . . . .
N5 N 0.63430(13) 0.4129(2) 0.7831(2) 0.0291(9) Uani 1 1 d . . . . .
N4 N 0.57046(14) 0.4671(3) 0.6387(2) 0.0355(10) Uani 1 1 d . . . . .
N3 N 0.59924(13) 0.4024(3) 0.6422(2) 0.0317(9) Uani 1 1 d . . . . .
C1 C 0.44419(16) 0.0555(3) 0.6273(2) 0.0296(11) Uani 1 1 d . . . . .
C7 C 0.67704(15) 0.4217(3) 0.8233(2) 0.0303(11) Uani 1 1 d . . . . .
C34 C 0.71130(16) 0.3542(3) 0.8348(3) 0.0333(11) Uani 1 1 d . . . . .
C2 C 0.47851(16) 0.0083(3) 0.6050(3) 0.0300(11) Uani 1 1 d . . . . .
C10 C 0.39266(16) 0.0511(3) 0.6075(3) 0.0314(11) Uani 1 1 d . . . . .
C8 C 0.68024(16) 0.5015(3) 0.8473(3) 0.0368(12) Uani 1 1 d . . . . .
C18 C 0.65283(17) 0.0291(4) 0.6573(3) 0.0392(13) Uani 1 1 d . . . . .
H18 H 0.6784 0.0656 0.6592 0.047 Uiso 1 1 calc R . . . .
C3 C 0.52144(16) 0.0375(3) 0.6409(3) 0.0295(11) Uani 1 1 d . . . . .
C19 C 0.66079(18) -0.0532(4) 0.6653(3) 0.0432(14) Uani 1 1 d . . . . .
H19 H 0.6919 -0.0736 0.6729 0.052 Uiso 1 1 calc R . . . .
C17 C 0.60717(17) 0.0590(3) 0.6463(3) 0.0358(12) Uani 1 1 d . . . . .
H17 H 0.6018 0.1158 0.6401 0.043 Uiso 1 1 calc R . . . .
C11 C 0.37168(17) 0.0499(3) 0.5375(3) 0.0366(12) Uani 1 1 d . . . . .
H11 H 0.3905 0.0493 0.5019 0.044 Uiso 1 1 calc R . . . .
C16 C 0.56951(16) 0.0068(3) 0.6445(2) 0.0307(11) Uani 1 1 d . . . . .
C9 C 0.63837(16) 0.5402(3) 0.8194(3) 0.0341(12) Uani 1 1 d . . . . .
C12 C 0.32338(18) 0.0497(4) 0.5189(3) 0.0471(15) Uani 1 1 d . . . . .
H12 H 0.3091 0.0491 0.4706 0.057 Uiso 1 1 calc R . . . .
C39 C 0.71920(19) 0.3072(4) 0.7786(3) 0.0450(14) Uani 1 1 d . . . . .
H39 H 0.7026 0.3181 0.7325 0.054 Uiso 1 1 calc R . . . .
C5 C 0.61794(19) 0.4894(4) 0.5644(3) 0.0437(14) Uani 1 1 d . . . . .
C21 C 0.57849(17) -0.0760(3) 0.6522(3) 0.0394(12) Uani 1 1 d . . . . .
H21 H 0.5532 -0.1130 0.6506 0.047 Uiso 1 1 calc R . . . .
C37 C 0.7758(2) 0.2278(4) 0.8563(4) 0.0618(19) Uani 1 1 d . . . . .
H37 H 0.7979 0.1845 0.8635 0.074 Uiso 1 1 calc R . . . .
C14 C 0.31687(18) 0.0493(4) 0.6402(3) 0.0546(17) Uani 1 1 d . . . . .
H14 H 0.2979 0.0491 0.6756 0.066 Uiso 1 1 calc R . . . .
C4 C 0.62878(18) 0.4151(4) 0.5968(3) 0.0425(14) Uani 1 1 d D . . . .
C13 C 0.29612(18) 0.0503(5) 0.5703(3) 0.0564(18) Uani 1 1 d . . . . .
H13 H 0.2630 0.0513 0.5576 0.068 Uiso 1 1 calc R . . . .
C35 C 0.73622(17) 0.3361(4) 0.9019(3) 0.0433(14) Uani 1 1 d . . . . .
H35 H 0.7309 0.3673 0.9412 0.052 Uiso 1 1 calc R . . . .
C6 C 0.58085(19) 0.5208(3) 0.5908(3) 0.0383(12) Uani 1 1 d D . . . .
C40 C 0.62311(18) 0.6249(3) 0.8242(3) 0.0412(13) Uani 1 1 d . . . . .
C47 C 0.6126(2) 0.2553(4) 0.8697(3) 0.0582(18) Uani 1 1 d . . . . .
H47A H 0.6435 0.2298 0.8798 0.087 Uiso 1 1 calc GR . . . .
H47B H 0.5912 0.2264 0.8952 0.087 Uiso 1 1 calc GR . . . .
H47C H 0.6150 0.3124 0.8846 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.5915(3) 0.7842(4) 0.8311(5) 0.078(2) Uani 1 1 d . . . . .
H43 H 0.5815 0.8391 0.8331 0.093 Uiso 1 1 calc R . . . .
C22A C 0.6696(2) 0.3620(5) 0.5939(3) 0.0354(17) Uani 0.75 1 d D . P D 1
C36 C 0.7682(2) 0.2741(4) 0.9116(4) 0.0563(17) Uani 1 1 d . . . . .
H36 H 0.7851 0.2633 0.9574 0.068 Uiso 1 1 calc R . . . .
C15 C 0.36513(17) 0.0487(4) 0.6594(3) 0.0422(13) Uani 1 1 d . . . . .
H15 H 0.3793 0.0467 0.7076 0.051 Uiso 1 1 calc R . . . .
C38 C 0.7514(2) 0.2441(4) 0.7896(4) 0.0626(18) Uani 1 1 d . . . . .
H38 H 0.7567 0.2118 0.7509 0.075 Uiso 1 1 calc R . . . .
C20 C 0.62393(19) -0.1055(4) 0.6624(3) 0.0467(14) Uani 1 1 d . . . . .
H20 H 0.6294 -0.1625 0.6673 0.056 Uiso 1 1 calc R . . . .
C44 C 0.5779(3) 0.7391(5) 0.7705(5) 0.079(2) Uani 1 1 d . . . . .
H44 H 0.5572 0.7619 0.7317 0.095 Uiso 1 1 calc R . . . .
C27A C 0.6620(3) 0.2792(4) 0.5867(4) 0.0386(16) Uani 0.75 1 d . . P D 1
H27A H 0.6315 0.2573 0.5836 0.046 Uiso 0.75 1 calc R . P D 1
C26A C 0.6993(3) 0.2298(6) 0.5840(5) 0.060(2) Uani 0.75 1 d . . P D 1
H26A H 0.6940 0.1729 0.5788 0.072 Uiso 0.75 1 calc R . P D 1
C41 C 0.6350(2) 0.6709(4) 0.8854(4) 0.0598(18) Uani 1 1 d . . . . .
H41 H 0.6540 0.6474 0.9255 0.072 Uiso 1 1 calc R . . . .
C23A C 0.7141(3) 0.3944(6) 0.5973(5) 0.052(2) Uani 0.75 1 d . . P D 1
H23A H 0.7190 0.4515 0.6017 0.062 Uiso 0.75 1 calc R . P D 1
C25A C 0.7448(3) 0.2590(6) 0.5887(6) 0.074(3) Uani 0.75 1 d . . P D 1
H25A H 0.7704 0.2231 0.5882 0.089 Uiso 0.75 1 calc R . P D 1
C42 C 0.6197(3) 0.7500(5) 0.8885(5) 0.074(2) Uani 1 1 d . . . . .
H42 H 0.6286 0.7809 0.9303 0.089 Uiso 1 1 calc R . . . .
C45 C 0.5946(3) 0.6601(4) 0.7664(4) 0.0588(17) Uani 1 1 d . . . . .
H45 H 0.5865 0.6301 0.7239 0.071 Uiso 1 1 calc R . . . .
C24A C 0.7511(3) 0.3423(6) 0.5942(5) 0.066(3) Uani 0.75 1 d . . P D 1
H24A H 0.7815 0.3642 0.5958 0.080 Uiso 0.75 1 calc R . P D 1
C48B C 0.4625(7) 0.4251(14) 0.6254(11) 0.039(5) Uani 0.25 1 d . U P C 2
H48A H 0.4772 0.4500 0.5887 0.058 Uiso 0.25 1 calc GR . P C 2
H48B H 0.4289 0.4365 0.6159 0.058 Uiso 0.25 1 calc GR . P C 2
H48C H 0.4676 0.3661 0.6257 0.058 Uiso 0.25 1 calc GR . P C 2
O3A O 0.4818(2) 0.4952(4) 0.6921(4) 0.0507(17) Uani 0.75 1 d D . P C 1
H3A H 0.4683 0.5039 0.6493 0.061 Uiso 0.75 1 d DR . P C 1
C46A C 0.5327(4) 0.2493(7) 0.6082(6) 0.052(3) Uani 0.5 1 d . U P B 1
H46A H 0.5029 0.2654 0.6213 0.078 Uiso 0.5 1 calc GR . P B 1
H46B H 0.5288 0.1972 0.5829 0.078 Uiso 0.5 1 calc GR . P B 1
H46C H 0.5427 0.2910 0.5777 0.078 Uiso 0.5 1 calc GR . P B 1
O1A O 0.5680(8) 0.2405(17) 0.6716(16) 0.027(3) Uani 0.5 1 d . U P B 1
C28A C 0.5490(3) 0.5929(4) 0.5710(4) 0.0424(19) Uani 0.75 1 d D . P E 1
C33A C 0.5004(3) 0.5849(6) 0.5580(5) 0.061(2) Uani 0.75 1 d . . P E 1
H33A H 0.4870 0.5332 0.5640 0.073 Uiso 0.75 1 calc R . P E 1
C29A C 0.5682(3) 0.6680(5) 0.5620(5) 0.060(2) Uani 0.75 1 d . . P E 1
H29A H 0.6013 0.6736 0.5689 0.073 Uiso 0.75 1 calc R . P E 1
C30A C 0.5397(4) 0.7369(8) 0.5426(7) 0.088(3) Uani 0.75 1 d . U P E 1
H30A H 0.5527 0.7893 0.5382 0.106 Uiso 0.75 1 calc R . P E 1
C32A C 0.4715(5) 0.6502(8) 0.5367(7) 0.092(3) Uani 0.75 1 d . U P E 1
H32A H 0.4384 0.6443 0.5267 0.111 Uiso 0.75 1 calc R . P E 1
C31A C 0.4926(6) 0.7242(12) 0.5307(10) 0.143(6) Uani 0.75 1 d . U P E 1
H31A H 0.4730 0.7699 0.5173 0.172 Uiso 0.75 1 calc R . P E 1
C28B C 0.5719(6) 0.6055(8) 0.5763(11) 0.0424(19) Uani 0.25 1 d D . P E 2
C33B C 0.5280(6) 0.6320(12) 0.5856(11) 0.061(2) Uani 0.25 1 d G . P E 2
H33B H 0.5067 0.5948 0.6006 0.073 Uiso 0.25 1 calc R . P E 2
C32B C 0.5152(7) 0.7130(13) 0.5730(15) 0.092(3) Uani 0.25 1 d G . P E 2
H32B H 0.4852 0.7311 0.5793 0.111 Uiso 0.25 1 calc R . P E 2
C31B C 0.5464(9) 0.7674(9) 0.5511(16) 0.143(6) Uani 0.25 1 d G . P E 2
H31B H 0.5377 0.8227 0.5425 0.172 Uiso 0.25 1 calc R . P E 2
C30B C 0.5903(8) 0.7408(9) 0.5418(13) 0.088(3) Uani 0.25 1 d G . P E 2
H30B H 0.6116 0.7780 0.5268 0.106 Uiso 0.25 1 calc R . P E 2
C29B C 0.6031(5) 0.6599(10) 0.5544(11) 0.060(2) Uani 0.25 1 d G . P E 2
H29B H 0.6331 0.6417 0.5481 0.073 Uiso 0.25 1 calc R . P E 2
C22B C 0.6514(5) 0.3288(7) 0.5757(8) 0.0354(17) Uani 0.25 1 d D . P D 2
C27B C 0.6292(4) 0.2554(8) 0.5556(8) 0.0386(16) Uani 0.25 1 d G . P D 2
H27B H 0.5962 0.2510 0.5517 0.046 Uiso 0.25 1 calc R . P D 2
C26B C 0.6552(6) 0.1884(7) 0.5410(9) 0.060(2) Uani 0.25 1 d G . P D 2
H26B H 0.6400 0.1383 0.5272 0.072 Uiso 0.25 1 calc R . P D 2
C25B C 0.7034(5) 0.1949(9) 0.5467(11) 0.074(3) Uani 0.25 1 d G . P D 2
H25B H 0.7212 0.1491 0.5367 0.089 Uiso 0.25 1 calc R . P D 2
C24B C 0.7256(4) 0.2683(11) 0.5669(12) 0.066(3) Uani 0.25 1 d G . P D 2
H24B H 0.7586 0.2727 0.5707 0.080 Uiso 0.25 1 calc R . P D 2
C23B C 0.6996(5) 0.3352(9) 0.5814(10) 0.052(2) Uani 0.25 1 d G . P D 2
H23B H 0.7148 0.3854 0.5952 0.062 Uiso 0.25 1 calc R . P D 2
Cl2B Cl 0.6441(4) 0.4982(6) 0.4850(5) 0.062(2) Uani 0.25 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 Cu2 38.67(9) . .
O2 Cu1 N5 97.83(15) . .
O2 Cu1 N3 171.65(15) . .
O1B Cu1 Cu2 38.2(9) . .
O1B Cu1 O2 76.9(9) . .
O1B Cu1 N5 168.5(8) . .
O1B Cu1 N3 96.0(9) . .
N5 Cu1 Cu2 135.70(12) . .
N5 Cu1 N3 88.34(17) . .
N3 Cu1 Cu2 134.10(12) . .
O1A Cu1 Cu2 39.6(9) . .
O1A Cu1 O2 77.7(9) . .
O1A Cu1 N5 175.2(9) . .
O1A Cu1 N3 96.0(9) . .
O2 Cu2 Cu1 38.65(9) . .
O2 Cu2 N1 101.27(15) . 2_656
O2 Cu2 N2 169.52(15) . .
O2 Cu2 O1A 76.7(8) . .
O1B Cu2 Cu1 37.6(8) . .
O1B Cu2 O2 76.3(8) . .
O1B Cu2 N1 165.9(7) . 2_656
O1B Cu2 N2 93.5(8) . .
N1 Cu2 Cu1 138.33(12) 2_656 .
N2 Cu2 Cu1 131.04(12) . .
N2 Cu2 N1 89.20(16) . 2_656
O1A Cu2 Cu1 38.6(8) . .
O1A Cu2 N1 174.1(8) . 2_656
O1A Cu2 N2 92.8(8) . .
O3B Cu3 Cu3 41.0(8) . 2_656
O3B Cu3 Cu3 40.2(7) 2_656 2_656
O3B Cu3 O3B 74.0(12) . 2_656
O3B Cu3 N6 162.3(7) . .
O3B Cu3 N4 95.5(8) . .
N6 Cu3 Cu3 132.60(12) . 2_656
N6 Cu3 O3B 94.2(7) . 2_656
N6 Cu3 N4 90.28(16) . .
N4 Cu3 Cu3 136.14(12) . 2_656
N4 Cu3 O3B 155.8(7) . 2_656
O3A Cu3 Cu3 37.6(2) . 2_656
O3A Cu3 Cu3 37.8(2) 2_656 2_656
O3A Cu3 N6 95.1(2) 2_656 .
O3A Cu3 N6 169.5(3) . .
O3A Cu3 N4 100.1(3) . .
O3A Cu3 N4 172.5(2) 2_656 .
O3A Cu3 O3A 74.7(4) 2_656 .
Cu1 O2 Cu2 102.67(14) . .
C47 O2 Cu1 129.6(3) . .
C47 O2 Cu2 127.5(3) . .
Cu1 O1B Cu2 104.2(14) . .
Cu1 O1B H1B 129.1 . .
Cu2 O1B H1B 126.5 . .
N2 N1 Cu2 113.0(3) . 2_656
C1 N1 Cu2 134.0(3) . 2_656
C1 N1 N2 108.5(4) . .
Cu3 O3B Cu3 98.8(12) . 2_656
C48B O3B Cu3 131.0(18) . 2_656
C48B O3B Cu3 130.2(19) . .
N1 N2 Cu2 117.9(3) . .
C3 N2 Cu2 132.9(3) . .
C3 N2 N1 109.1(4) . .
N5 N6 Cu3 117.0(3) . .
C9 N6 Cu3 133.6(4) . .
C9 N6 N5 109.3(4) . .
N6 N5 Cu1 114.8(3) . .
C7 N5 Cu1 135.9(3) . .
C7 N5 N6 109.1(4) . .
N3 N4 Cu3 113.1(3) . .
N3 N4 C6 109.8(4) . .
C6 N4 Cu3 129.8(4) . .
N4 N3 Cu1 117.7(3) . .
C4 N3 Cu1 132.1(4) . .
C4 N3 N4 107.9(4) . .
N1 C1 C2 108.2(4) . .
N1 C1 C10 122.0(4) . .
C2 C1 C10 129.9(4) . .
N5 C7 C34 122.0(4) . .
N5 C7 C8 107.1(4) . .
C8 C7 C34 130.8(4) . .
C39 C34 C7 120.1(5) . .
C39 C34 C35 118.5(5) . .
C35 C34 C7 121.5(5) . .
C1 C2 Cl1 126.1(4) . .
C1 C2 C3 106.3(4) . .
C3 C2 Cl1 127.6(4) . .
C11 C10 C1 120.3(4) . .
C11 C10 C15 119.7(4) . .
C15 C10 C1 120.0(4) . .
C7 C8 Cl3 125.4(4) . .
C7 C8 C9 107.4(4) . .
C9 C8 Cl3 127.0(4) . .
C19 C18 H18 120.0 . .
C19 C18 C17 119.9(5) . .
C17 C18 H18 120.0 . .
N2 C3 C2 107.8(4) . .
N2 C3 C16 120.6(4) . .
C2 C3 C16 131.3(5) . .
C18 C19 H19 120.0 . .
C20 C19 C18 119.9(5) . .
C20 C19 H19 120.0 . .
C18 C17 H17 119.6 . .
C16 C17 C18 120.8(5) . .
C16 C17 H17 119.6 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.3(5) . .
C12 C11 H11 119.8 . .
C17 C16 C3 121.8(5) . .
C17 C16 C21 118.1(5) . .
C21 C16 C3 119.9(4) . .
N6 C9 C8 107.1(5) . .
N6 C9 C40 121.5(5) . .
C8 C9 C40 131.3(5) . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.0(5) . .
C13 C12 H12 120.0 . .
C34 C39 H39 120.1 . .
C34 C39 C38 119.9(6) . .
C38 C39 H39 120.1 . .
C4 C5 Cl2A 129.2(5) . .
C4 C5 Cl2B 110.6(5) . .
C6 C5 Cl2A 123.6(5) . .
C6 C5 C4 107.2(5) . .
C6 C5 Cl2B 138.6(6) . .
C16 C21 H21 119.5 . .
C16 C21 C20 120.9(5) . .
C20 C21 H21 119.5 . .
C36 C37 H37 120.2 . .
C36 C37 C38 119.6(6) . .
C38 C37 H37 120.2 . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.6(5) . .
C15 C14 H14 119.7 . .
N3 C4 C5 108.1(5) . .
N3 C4 C22A 122.8(5) . .
N3 C4 C22B 110.9(7) . .
C5 C4 C22A 128.5(5) . .
C5 C4 C22B 135.9(7) . .
C12 C13 C14 119.9(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C34 C35 H35 119.6 . .
C36 C35 C34 120.8(6) . .
C36 C35 H35 119.6 . .
N4 C6 C5 107.1(5) . .
N4 C6 C28A 118.9(5) . .
N4 C6 C28B 135.4(9) . .
C5 C6 C28A 133.5(5) . .
C5 C6 C28B 114.9(9) . .
C41 C40 C9 122.3(6) . .
C41 C40 C45 118.5(6) . .
C45 C40 C9 119.1(5) . .
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 . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C42 C43 C44 120.2(7) . .
C27A C22A C4 117.9(6) . .
C27A C22A C23A 120.9(7) . .
C23A C22A C4 121.2(7) . .
C37 C36 C35 120.7(6) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C10 C15 H15 120.3 . .
C14 C15 C10 119.5(5) . .
C14 C15 H15 120.3 . .
C39 C38 H38 119.7 . .
C37 C38 C39 120.6(6) . .
C37 C38 H38 119.7 . .
C19 C20 C21 120.3(5) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C43 C44 H44 120.1 . .
C43 C44 C45 119.8(8) . .
C45 C44 H44 120.1 . .
C22A C27A H27A 120.7 . .
C26A C27A C22A 118.5(7) . .
C26A C27A H27A 120.7 . .
C27A C26A H26A 118.5 . .
C27A C26A C25A 122.9(9) . .
C25A C26A H26A 118.5 . .
C40 C41 H41 119.5 . .
C42 C41 C40 120.9(7) . .
C42 C41 H41 119.5 . .
C22A C23A H23A 120.5 . .
C24A C23A C22A 119.0(8) . .
C24A C23A H23A 120.5 . .
C26A C25A H25A 121.4 . .
C24A C25A C26A 117.2(8) . .
C24A C25A H25A 121.4 . .
C43 C42 C41 120.1(7) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C40 C45 H45 119.8 . .
C44 C45 C40 120.4(7) . .
C44 C45 H45 119.8 . .
C23A C24A H24A 119.3 . .
C25A C24A C23A 121.5(8) . .
C25A C24A H24A 119.3 . .
O3B C48B H48A 109.5 . .
O3B C48B H48B 109.5 . .
O3B C48B H48C 109.5 . .
H48A C48B H48B 109.5 . .
H48A C48B H48C 109.5 . .
H48B C48B H48C 109.5 . .
Cu3 O3A Cu3 104.7(4) 2_656 .
Cu3 O3A H3A 127.8 . .
Cu3 O3A H3A 127.5 2_656 .
H46A C46A H46B 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
O1A C46A H46A 109.5 . .
O1A C46A H46B 109.5 . .
O1A C46A H46C 109.5 . .
Cu1 O1A Cu2 101.8(13) . .
C46A O1A Cu1 125.7(18) . .
C46A O1A Cu2 117.9(15) . .
C33A C28A C6 121.8(7) . .
C29A C28A C6 119.2(7) . .
C29A C28A C33A 118.9(8) . .
C28A C33A H33A 119.2 . .
C32A C33A C28A 121.6(10) . .
C32A C33A H33A 119.2 . .
C28A C29A H29A 119.4 . .
C28A C29A C30A 121.1(9) . .
C30A C29A H29A 119.4 . .
C29A C30A H30A 121.7 . .
C31A C30A C29A 116.6(13) . .
C31A C30A H30A 121.7 . .
C33A C32A H32A 121.5 . .
C31A C32A C33A 117.0(13) . .
C31A C32A H32A 121.5 . .
C30A C31A C32A 124.8(17) . .
C30A C31A H31A 117.6 . .
C32A C31A H31A 117.6 . .
C33B C28B C6 114.7(12) . .
C33B C28B C29B 120.0 . .
C29B C28B C6 125.3(12) . .
C28B C33B H33B 120.0 . .
C28B C33B C32B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C32B H32B 120.0 . .
C31B C32B C33B 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 . .
C27B C22B C4 129.1(9) . .
C27B C22B C23B 120.0 . .
C23B C22B C4 110.9(9) . .
C22B C27B H27B 120.0 . .
C26B C27B C22B 120.0 . .
C26B C27B H27B 120.0 . .
C27B C26B H26B 120.0 . .
C27B C26B C25B 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 3.0064(8) .
Cu1 O2 1.925(3) .
Cu1 O1B 1.89(3) .
Cu1 N5 1.944(4) .
Cu1 N3 1.981(4) .
Cu1 O1A 1.92(3) .
Cu2 O2 1.926(3) .
Cu2 O1B 1.92(3) .
Cu2 N1 1.976(4) 2_656
Cu2 N2 1.960(4) .
Cu2 O1A 1.96(3) .
Cu3 Cu3 2.9985(11) 2_656
Cu3 O3B 1.96(2) .
Cu3 O3B 1.99(3) 2_656
Cu3 N6 1.965(4) .
Cu3 N4 1.982(4) .
Cu3 O3A 1.898(7) .
Cu3 O3A 1.891(7) 2_656
Cl3 C8 1.734(5) .
Cl1 C2 1.711(5) .
Cl2A C5 1.721(6) .
O2 C47 1.413(6) .
O1B H1B 0.8598 .
N1 Cu2 1.976(4) 2_656
N1 N2 1.364(5) .
N1 C1 1.349(6) .
O3B Cu3 1.99(3) 2_656
O3B C48B 1.37(3) .
N2 C3 1.342(6) .
N6 N5 1.354(6) .
N6 C9 1.345(6) .
N5 C7 1.351(6) .
N4 N3 1.347(6) .
N4 C6 1.350(7) .
N3 C4 1.346(6) .
C1 C2 1.389(7) .
C1 C10 1.480(6) .
C7 C34 1.480(7) .
C7 C8 1.387(7) .
C34 C39 1.383(7) .
C34 C35 1.399(7) .
C2 C3 1.400(6) .
C10 C11 1.380(7) .
C10 C15 1.389(7) .
C8 C9 1.393(7) .
C18 H18 0.9500 .
C18 C19 1.376(8) .
C18 C17 1.394(7) .
C3 C16 1.474(6) .
C19 H19 0.9500 .
C19 C20 1.366(8) .
C17 H17 0.9500 .
C17 C16 1.386(7) .
C11 H11 0.9500 .
C11 C12 1.385(7) .
C16 C21 1.387(7) .
C9 C40 1.467(7) .
C12 H12 0.9500 .
C12 C13 1.374(8) .
C39 H39 0.9500 .
C39 C38 1.388(8) .
C5 C4 1.382(8) .
C5 C6 1.371(8) .
C5 Cl2B 1.834(10) .
C21 H21 0.9500 .
C21 C20 1.387(7) .
C37 H37 0.9500 .
C37 C36 1.361(10) .
C37 C38 1.381(9) .
C14 H14 0.9500 .
C14 C13 1.378(8) .
C14 C15 1.385(7) .
C4 C22A 1.481(8) .
C4 C22B 1.643(11) .
C13 H13 0.9500 .
C35 H35 0.9500 .
C35 C36 1.368(9) .
C6 C28A 1.510(9) .
C6 C28B 1.432(13) .
C40 C41 1.392(8) .
C40 C45 1.393(9) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C43 H43 0.9500 .
C43 C44 1.383(11) .
C43 C42 1.375(11) .
C22A C27A 1.380(10) .
C22A C23A 1.387(10) .
C36 H36 0.9500 .
C15 H15 0.9500 .
C38 H38 0.9500 .
C20 H20 0.9500 .
C44 H44 0.9500 .
C44 C45 1.392(9) .
C27A H27A 0.9500 .
C27A C26A 1.361(10) .
C26A H26A 0.9500 .
C26A C25A 1.394(13) .
C41 H41 0.9500 .
C41 C42 1.378(10) .
C23A H23A 0.9500 .
C23A C24A 1.384(11) .
C25A H25A 0.9500 .
C25A C24A 1.381(14) .
C42 H42 0.9500 .
C45 H45 0.9500 .
C24A H24A 0.9500 .
C48B H48A 0.9800 .
C48B H48B 0.9800 .
C48B H48C 0.9800 .
O3A Cu3 1.891(7) 2_656
O3A H3A 0.8602 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C46A O1A 1.46(3) .
C28A C33A 1.394(12) .
C28A C29A 1.378(11) .
C33A H33A 0.9500 .
C33A C32A 1.380(14) .
C29A H29A 0.9500 .
C29A C30A 1.413(14) .
C30A H30A 0.9500 .
C30A C31A 1.361(19) .
C32A H32A 0.9500 .
C32A C31A 1.38(2) .
C31A H31A 0.9500 .
C28B C33B 1.3900 .
C28B C29B 1.3900 .
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 .
C22B C27B 1.3900 .
C22B C23B 1.3900 .
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 .
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
Cu1 N5 C7 C34 -5.2(7) . .
Cu1 N5 C7 C8 174.0(4) . .
Cu1 N3 C4 C5 -161.8(4) . .
Cu1 N3 C4 C22A 9.4(9) . .
Cu1 N3 C4 C22B 39.2(9) . .
Cu2 N1 N2 Cu2 -19.5(4) 2_656 .
Cu2 N1 N2 C3 159.1(3) 2_656 .
Cu2 N1 C1 C2 -153.7(4) 2_656 .
Cu2 N1 C1 C10 26.3(7) 2_656 .
Cu2 N2 C3 C2 179.2(4) . .
Cu2 N2 C3 C16 4.4(7) . .
Cu3 N6 N5 Cu1 7.3(4) . .
Cu3 N6 N5 C7 -177.9(3) . .
Cu3 N6 C9 C8 176.9(4) . .
Cu3 N6 C9 C40 -5.6(7) . .
Cu3 N4 N3 Cu1 12.5(4) . .
Cu3 N4 N3 C4 -152.3(4) . .
Cu3 N4 C6 C5 146.0(4) . .
Cu3 N4 C6 C28A -40.8(7) . .
Cu3 N4 C6 C28B -13.8(14) . .
Cl3 C8 C9 N6 176.1(4) . .
Cl3 C8 C9 C40 -1.1(9) . .
Cl1 C2 C3 N2 179.4(4) . .
Cl1 C2 C3 C16 -6.5(8) . .
Cl2A C5 C4 N3 -179.2(5) . .
Cl2A C5 C4 C22A 10.2(10) . .
Cl2A C5 C6 N4 179.8(4) . .
Cl2A C5 C6 C28A 8.1(10) . .
O2 Cu1 O1B Cu2 -0.3(8) . .
N1 N2 C3 C2 1.0(5) . .
N1 N2 C3 C16 -173.8(4) . .
N1 C1 C2 Cl1 -179.7(4) . .
N1 C1 C2 C3 0.8(6) . .
N1 C1 C10 C11 129.1(5) . .
N1 C1 C10 C15 -50.4(7) . .
N2 N1 C1 C2 -0.2(5) . .
N2 N1 C1 C10 179.8(4) . .
N2 C3 C16 C17 -43.9(7) . .
N2 C3 C16 C21 130.4(5) . .
N6 Cu3 O3A Cu3 -22.9(14) . 2_656
N6 N5 C7 C34 -178.4(4) . .
N6 N5 C7 C8 0.8(5) . .
N6 C9 C40 C41 145.6(5) . .
N6 C9 C40 C45 -32.5(7) . .
N5 Cu1 O1B Cu2 -64(5) . .
N5 N6 C9 C8 0.0(5) . .
N5 N6 C9 C40 177.6(4) . .
N5 C7 C34 C39 45.5(7) . .
N5 C7 C34 C35 -134.3(5) . .
N5 C7 C8 Cl3 -176.5(4) . .
N5 C7 C8 C9 -0.8(6) . .
N4 Cu3 O3A Cu3 165.8(3) . 2_656
N4 N3 C4 C5 -0.1(6) . .
N4 N3 C4 C22A 171.1(6) . .
N4 N3 C4 C22B -159.1(7) . .
N4 C6 C28A C33A -43.9(10) . .
N4 C6 C28A C29A 139.3(7) . .
N4 C6 C28B C33B -37.9(18) . .
N4 C6 C28B C29B 142.3(11) . .
N3 Cu1 O1B Cu2 -175.8(8) . .
N3 N4 C6 C5 -1.2(6) . .
N3 N4 C6 C28A 171.9(5) . .
N3 N4 C6 C28B -161.0(12) . .
N3 C4 C22A C27A 52.8(9) . .
N3 C4 C22A C23A -128.1(7) . .
N3 C4 C22B C27B 46.9(13) . .
N3 C4 C22B C23B -132.0(8) . .
C1 N1 N2 Cu2 -179.0(3) . .
C1 N1 N2 C3 -0.5(5) . .
C1 C2 C3 N2 -1.1(6) . .
C1 C2 C3 C16 173.0(5) . .
C1 C10 C11 C12 -176.9(5) . .
C1 C10 C15 C14 176.3(6) . .
C7 C34 C39 C38 179.9(5) . .
C7 C34 C35 C36 -179.3(5) . .
C7 C8 C9 N6 0.4(6) . .
C7 C8 C9 C40 -176.7(5) . .
C34 C7 C8 Cl3 2.7(8) . .
C34 C7 C8 C9 178.4(5) . .
C34 C39 C38 C37 -0.2(10) . .
C34 C35 C36 C37 -1.1(9) . .
C2 C1 C10 C11 -50.9(8) . .
C2 C1 C10 C15 129.6(6) . .
C2 C3 C16 C17 142.7(6) . .
C2 C3 C16 C21 -43.0(8) . .
C10 C1 C2 Cl1 0.3(8) . .
C10 C1 C2 C3 -179.2(5) . .
C10 C11 C12 C13 -0.3(10) . .
C8 C7 C34 C39 -133.5(6) . .
C8 C7 C34 C35 46.7(8) . .
C8 C9 C40 C41 -37.6(9) . .
C8 C9 C40 C45 144.3(6) . .
C18 C19 C20 C21 -0.8(9) . .
C18 C17 C16 C3 173.1(5) . .
C18 C17 C16 C21 -1.4(7) . .
C3 C16 C21 C20 -173.9(5) . .
C19 C18 C17 C16 0.9(8) . .
C17 C18 C19 C20 0.2(8) . .
C17 C16 C21 C20 0.7(8) . .
C11 C10 C15 C14 -3.2(9) . .
C11 C12 C13 C14 -1.4(11) . .
C16 C21 C20 C19 0.4(9) . .
C9 N6 N5 Cu1 -175.3(3) . .
C9 N6 N5 C7 -0.5(5) . .
C9 C40 C41 C42 -179.2(6) . .
C9 C40 C45 C44 177.1(6) . .
C39 C34 C35 C36 0.9(8) . .
C5 C4 C22A C27A -137.9(7) . .
C5 C4 C22A C23A 41.2(10) . .
C5 C4 C22B C27B -103.8(12) . .
C5 C4 C22B C23B 77.3(12) . .
C5 C6 C28A C33A 127.1(9) . .
C5 C6 C28A C29A -49.7(11) . .
C5 C6 C28B C33B 163.4(10) . .
C5 C6 C28B C29B -16.4(17) . .
C4 C5 C6 N4 1.1(6) . .
C4 C5 C6 C28A -170.6(6) . .
C4 C5 C6 C28B 165.6(10) . .
C4 C22A C27A C26A -179.8(6) . .
C4 C22A C23A C24A -179.9(7) . .
C4 C22B C27B C26B -178.8(15) . .
C4 C22B C23B C24B 179.0(12) . .
C13 C14 C15 C10 1.6(10) . .
C35 C34 C39 C38 -0.3(8) . .
C6 N4 N3 Cu1 165.6(3) . .
C6 N4 N3 C4 0.8(6) . .
C6 C5 C4 N3 -0.6(7) . .
C6 C5 C4 C22A -171.2(6) . .
C6 C5 C4 C22B 150.6(9) . .
C6 C28A C33A C32A -176.9(9) . .
C6 C28A C29A C30A 179.3(9) . .
C6 C28B C33B C32B -179.8(18) . .
C6 C28B C29B C30B 180(2) . .
C40 C41 C42 C43 1.1(11) . .
C43 C44 C45 C40 3.2(11) . .
C22A C27A C26A C25A 0.3(13) . .
C22A C23A C24A C25A -0.9(15) . .
C36 C37 C38 C39 0.0(11) . .
C15 C10 C11 C12 2.6(9) . .
C15 C14 C13 C12 0.7(11) . .
C38 C37 C36 C35 0.6(10) . .
C44 C43 C42 C41 1.1(12) . .
C27A C22A C23A C24A -0.8(12) . .
C27A C26A C25A C24A -1.9(15) . .
C26A C25A C24A C23A 2.1(16) . .
C41 C40 C45 C44 -1.1(9) . .
C23A C22A C27A C26A 1.0(11) . .
C42 C43 C44 C45 -3.2(12) . .
C45 C40 C41 C42 -1.1(9) . .
O3A Cu3 O3A Cu3 -8.7(4) 2_656 2_656
C28A C33A C32A C31A -1.8(18) . .
C28A C29A C30A C31A -2.6(18) . .
C33A C28A C29A C30A 2.4(14) . .
C33A C32A C31A C30A 2(2) . .
C29A C28A C33A C32A -0.2(14) . .
C29A C30A C31A C32A 1(2) . .
C28B C33B C32B C31B 0.0 . .
C33B C28B C29B C30B 0.0 . .
C33B C32B C31B C30B 0.0 . .
C32B C31B C30B C29B 0.0 . .
C31B C30B C29B C28B 0.0 . .
C29B C28B C33B C32B 0.0 . .
C22B C27B C26B C25B 0.0 . .
C27B C22B C23B C24B 0.0 . .
C27B C26B C25B C24B 0.0 . .
C26B C25B C24B C23B 0.0 . .
C25B C24B C23B C22B 0.0 . .
C23B C22B C27B C26B 0.0 . .
Cl2B C5 C4 N3 -163.5(5) . .
Cl2B C5 C4 C22B -12.2(12) . .
Cl2B C5 C6 N4 156.5(7) . .
Cl2B C5 C6 C28B -39.0(13) . .
