#------------------------------------------------------------------------------
#$Date: 2023-05-31 01:59:03 +0300 (Wed, 31 May 2023) $
#$Revision: 284078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713206.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_7713206
loop_
_publ_author_name
'Wang, Jian-Ge'
'Liu, Yang'
'Liu, Chun-Mei'
'Chen, Jing-Huo'
'Yang, Guang'
_publ_section_title
;
 An efficient mixed-valence copper pyrazolate catalyst for the conversion
 of carbon dioxide and epoxides into cyclic carbonates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00844D
_journal_year                    2023
_chemical_formula_moiety         'C45 H30 Cl3 Cu3 N6, C2 H3 N'
_chemical_formula_sum            'C47 H33 Cl3 Cu3 N7'
_chemical_formula_weight         992.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                70.930(5)
_cell_angle_beta                 80.498(5)
_cell_angle_gamma                84.925(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5699(8)
_cell_length_b                   14.0271(9)
_cell_length_c                   14.9724(8)
_cell_measurement_reflns_used    7879
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.5930
_cell_measurement_theta_min      3.0120
_cell_volume                     2067.9(2)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  61.00   1.00    4.73    --   18.94 -19.00   0.00   90
  2  ω     24.00  61.00   1.00    4.73    --   18.94 -99.00 120.00   37
  3  ω      8.00  37.00   1.00    4.73    --   18.94 -57.00 150.00   29
  4  ω    -48.00  -4.00   1.00    4.73    --   18.94 -57.00 150.00   44
  5  ω     -5.00  61.00   1.00    4.73    --   18.94 -99.00 -90.00   66
  6  ω    -48.00 -18.00   1.00    4.73    --   18.94 -37.00-180.00   30
  7  ω    -11.00  15.00   1.00    4.73    --   18.94  77.00 -60.00   26
  8  ω     47.00  87.00   1.00    4.73    --   18.94  77.00 -60.00   40
  9  ω    -10.00  44.00   1.00    4.73    --   18.94  77.00  30.00   54
;
_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      0.0286611000
_diffrn_orient_matrix_UB_12      -0.0463650000
_diffrn_orient_matrix_UB_13      0.0257283000
_diffrn_orient_matrix_UB_21      -0.0508250000
_diffrn_orient_matrix_UB_22      -0.0264310000
_diffrn_orient_matrix_UB_23      -0.0055540000
_diffrn_orient_matrix_UB_31      0.0350856000
_diffrn_orient_matrix_UB_32      -0.0042607000
_diffrn_orient_matrix_UB_33      -0.0432826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14600
_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         2.910
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40079
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0337
_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)+(0.0312P)²+0.8771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6266
_reflns_number_total             7283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00844d2.cif
_cod_data_source_block           (CuIpz)3
_cod_database_code               7713206
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cu'
_chemical_oxdiff_usercomment     CL+CU
_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 99.82
_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.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_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 2.743
_oxdiff_exptl_absorpt_empirical_full_min 0.689
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70004(3) 0.17710(2) 0.42598(2) 0.01432(9) Uani 1 1 d . . . . .
Cu2 Cu 0.84461(3) 0.25819(2) 0.20568(2) 0.01613(10) Uani 1 1 d . . . . .
Cu3 Cu 0.62250(3) 0.39466(2) 0.28192(2) 0.01539(10) Uani 1 1 d . . . . .
Cl1 Cl 0.25861(7) 0.33649(6) 0.61685(5) 0.02437(18) Uani 1 1 d . . . . .
Cl2 Cl 1.02701(7) -0.14798(5) 0.36489(5) 0.02468(18) Uani 1 1 d . . . . .
Cl3 Cl 0.75003(7) 0.59722(5) -0.11688(4) 0.02181(17) Uani 1 1 d . . . . .
N1 N 0.5335(2) 0.34658(16) 0.40557(14) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.5675(2) 0.25627(16) 0.47061(14) 0.0132(5) Uani 1 1 d . . . . .
N3 N 0.8207(2) 0.09360(17) 0.37626(15) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.8901(2) 0.13018(16) 0.28604(14) 0.0135(5) Uani 1 1 d . . . . .
N5 N 0.7871(2) 0.37851(17) 0.12001(14) 0.0147(5) Uani 1 1 d . . . . .
N6 N 0.6977(2) 0.44061(17) 0.15392(15) 0.0157(5) Uani 1 1 d . . . . .
N7 N 0.8645(3) 0.3440(2) 0.3459(2) 0.0371(7) Uani 1 1 d . . . . .
C1 C 0.4249(3) 0.3850(2) 0.44541(18) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.3898(3) 0.3192(2) 0.53656(17) 0.0137(6) Uani 1 1 d . . . . .
C3 C 0.4804(3) 0.2384(2) 0.55069(18) 0.0136(6) Uani 1 1 d . . . . .
C4 C 0.8561(3) -0.0047(2) 0.41519(18) 0.0126(6) Uani 1 1 d . . . . .
C5 C 0.9503(3) -0.0305(2) 0.34906(18) 0.0137(6) Uani 1 1 d . . . . .
C6 C 0.9690(3) 0.0545(2) 0.26862(18) 0.0133(6) Uani 1 1 d . . . . .
C7 C 0.8183(3) 0.4220(2) 0.02411(18) 0.0146(6) Uani 1 1 d . . . . .
C8 C 0.7467(3) 0.5123(2) -0.00275(17) 0.0139(6) Uani 1 1 d . . . . .
C9 C 0.6712(3) 0.5222(2) 0.07988(18) 0.0140(6) Uani 1 1 d . . . . .
C10 C 0.3595(3) 0.4802(2) 0.39315(18) 0.0136(6) Uani 1 1 d . . . . .
C11 C 0.3313(3) 0.4954(2) 0.30128(18) 0.0164(6) Uani 1 1 d . . . . .
H11 H 0.358196 0.445777 0.270828 0.020 Uiso 1 1 calc R . . . .
C12 C 0.2645(3) 0.5819(2) 0.25422(19) 0.0195(6) Uani 1 1 d . . . . .
H12 H 0.246311 0.591536 0.191746 0.023 Uiso 1 1 calc R . . . .
C13 C 0.2244(3) 0.6542(2) 0.2984(2) 0.0231(7) Uani 1 1 d . . . . .
H13 H 0.177581 0.713080 0.266626 0.028 Uiso 1 1 calc R . . . .
C14 C 0.2526(3) 0.6408(2) 0.3890(2) 0.0208(7) Uani 1 1 d . . . . .
H14 H 0.225571 0.690940 0.418792 0.025 Uiso 1 1 calc R . . . .
C15 C 0.3202(3) 0.5543(2) 0.43662(19) 0.0170(6) Uani 1 1 d . . . . .
H15 H 0.339542 0.545759 0.498593 0.020 Uiso 1 1 calc R . . . .
C16 C 0.4870(3) 0.1479(2) 0.63592(18) 0.0145(6) Uani 1 1 d . . . . .
C17 C 0.6037(3) 0.1117(2) 0.66879(19) 0.0181(6) Uani 1 1 d . . . . .
H17 H 0.681032 0.142608 0.633924 0.022 Uiso 1 1 calc R . . . .
C18 C 0.6076(3) 0.0308(2) 0.7521(2) 0.0243(7) Uani 1 1 d . . . . .
H18 H 0.687620 0.007105 0.773881 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4959(3) -0.0157(2) 0.8037(2) 0.0278(8) Uani 1 1 d . . . . .
H19 H 0.498858 -0.070355 0.861114 0.033 Uiso 1 1 calc R . . . .
C20 C 0.3794(3) 0.0187(2) 0.7703(2) 0.0270(7) Uani 1 1 d . . . . .
H20 H 0.302590 -0.013541 0.804633 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3747(3) 0.0998(2) 0.68708(19) 0.0208(7) Uani 1 1 d . . . . .
H21 H 0.294793 0.122630 0.664865 0.025 Uiso 1 1 calc R . . . .
C22 C 0.7937(3) -0.0688(2) 0.50930(18) 0.0126(6) Uani 1 1 d . . . . .
C23 C 0.6609(3) -0.0624(2) 0.53427(18) 0.0158(6) Uani 1 1 d . . . . .
H23 H 0.610881 -0.015077 0.491479 0.019 Uiso 1 1 calc R . . . .
C24 C 0.6009(3) -0.1241(2) 0.62041(19) 0.0199(6) Uani 1 1 d . . . . .
H24 H 0.510641 -0.117402 0.637374 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6725(3) -0.1959(2) 0.68211(19) 0.0211(7) Uani 1 1 d . . . . .
H25 H 0.631221 -0.239477 0.740629 0.025 Uiso 1 1 calc R . . . .
C26 C 0.8044(3) -0.2036(2) 0.65790(19) 0.0226(7) Uani 1 1 d . . . . .
H26 H 0.853183 -0.253054 0.699987 0.027 Uiso 1 1 calc R . . . .
C27 C 0.8663(3) -0.1400(2) 0.57297(18) 0.0181(6) Uani 1 1 d . . . . .
H27 H 0.957088 -0.144664 0.557940 0.022 Uiso 1 1 calc R . . . .
C28 C 1.0609(3) 0.0677(2) 0.17919(18) 0.0140(6) Uani 1 1 d . . . . .
C29 C 1.0811(3) -0.0096(2) 0.13792(19) 0.0199(6) Uani 1 1 d . . . . .
H29 H 1.031234 -0.068118 0.164309 0.024 Uiso 1 1 calc R . . . .
C30 C 1.1740(3) -0.0013(2) 0.0583(2) 0.0223(7) Uani 1 1 d . . . . .
H30 H 1.186729 -0.054067 0.030627 0.027 Uiso 1 1 calc R . . . .
C31 C 1.2477(3) 0.0829(2) 0.0191(2) 0.0224(7) Uani 1 1 d . . . . .
H31 H 1.312168 0.087435 -0.034298 0.027 Uiso 1 1 calc R . . . .
C32 C 1.2268(3) 0.1611(2) 0.05868(19) 0.0212(7) Uani 1 1 d . . . . .
H32 H 1.276159 0.219808 0.031444 0.025 Uiso 1 1 calc R . . . .
C33 C 1.1341(3) 0.1535(2) 0.13772(18) 0.0160(6) Uani 1 1 d . . . . .
H33 H 1.120214 0.207431 0.163960 0.019 Uiso 1 1 calc R . . . .
C34 C 0.9103(3) 0.3740(2) -0.03583(18) 0.0151(6) Uani 1 1 d . . . . .
C35 C 0.9936(3) 0.4320(2) -0.11331(19) 0.0181(6) Uani 1 1 d . . . . .
H35 H 0.994676 0.502868 -0.125938 0.022 Uiso 1 1 calc R . . . .
C36 C 1.0748(3) 0.3866(2) -0.1720(2) 0.0240(7) Uani 1 1 d . . . . .
H36 H 1.129349 0.426826 -0.225518 0.029 Uiso 1 1 calc R . . . .
C37 C 1.0765(3) 0.2832(2) -0.1529(2) 0.0248(7) Uani 1 1 d . . . . .
H37 H 1.132637 0.252452 -0.192865 0.030 Uiso 1 1 calc R . . . .
C38 C 0.9960(3) 0.2244(2) -0.0752(2) 0.0218(7) Uani 1 1 d . . . . .
H38 H 0.997730 0.153289 -0.061533 0.026 Uiso 1 1 calc R . . . .
C39 C 0.9128(3) 0.2697(2) -0.01734(19) 0.0167(6) Uani 1 1 d . . . . .
H39 H 0.857125 0.229228 0.035251 0.020 Uiso 1 1 calc R . . . .
C40 C 0.5839(3) 0.6071(2) 0.09091(18) 0.0154(6) Uani 1 1 d . . . . .
C41 C 0.5000(3) 0.6531(2) 0.0237(2) 0.0204(7) Uani 1 1 d . . . . .
H41 H 0.492146 0.624626 -0.024547 0.024 Uiso 1 1 calc R . . . .
C42 C 0.4284(3) 0.7402(2) 0.0279(2) 0.0266(7) Uani 1 1 d . . . . .
H42 H 0.372522 0.771330 -0.017858 0.032 Uiso 1 1 calc R . . . .
C43 C 0.4385(3) 0.7816(2) 0.0990(2) 0.0295(8) Uani 1 1 d . . . . .
H43 H 0.390513 0.841619 0.101101 0.035 Uiso 1 1 calc R . . . .
C44 C 0.5186(3) 0.7356(2) 0.1669(2) 0.0254(7) Uani 1 1 d . . . . .
H44 H 0.524530 0.763641 0.215767 0.030 Uiso 1 1 calc R . . . .
C45 C 0.5900(3) 0.6486(2) 0.16338(19) 0.0192(6) Uani 1 1 d . . . . .
H45 H 0.643654 0.616839 0.210665 0.023 Uiso 1 1 calc R . . . .
C46 C 0.9345(3) 0.3737(2) 0.3801(2) 0.0258(7) Uani 1 1 d . . . . .
C47 C 1.0232(4) 0.4101(3) 0.4252(3) 0.0452(10) Uani 1 1 d . . . . .
H47A H 1.063463 0.470697 0.379511 0.068 Uiso 1 1 calc GR . . . .
H47B H 1.089583 0.357624 0.445785 0.068 Uiso 1 1 calc GR . . . .
H47C H 0.976287 0.426449 0.480862 0.068 Uiso 1 1 calc GR . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 174.49(10) . . ?
N5 Cu2 N4 173.48(10) . . ?
N1 Cu3 N6 174.57(10) . . ?
N2 N1 Cu3 122.35(16) . . ?
C1 N1 Cu3 129.03(18) . . ?
C1 N1 N2 108.4(2) . . ?
N1 N2 Cu1 116.85(15) . . ?
C3 N2 Cu1 133.57(18) . . ?
C3 N2 N1 108.7(2) . . ?
N4 N3 Cu1 120.96(16) . . ?
C4 N3 Cu1 130.37(18) . . ?
C4 N3 N4 108.7(2) . . ?
N3 N4 Cu2 118.92(16) . . ?
C6 N4 Cu2 131.69(18) . . ?
C6 N4 N3 108.5(2) . . ?
N6 N5 Cu2 119.42(16) . . ?
C7 N5 Cu2 132.16(18) . . ?
C7 N5 N6 108.4(2) . . ?
N5 N6 Cu3 118.50(16) . . ?
C9 N6 Cu3 132.03(18) . . ?
C9 N6 N5 109.0(2) . . ?
N1 C1 C2 108.1(2) . . ?
N1 C1 C10 122.5(2) . . ?
C2 C1 C10 129.4(2) . . ?
C1 C2 Cl1 125.5(2) . . ?
C1 C2 C3 107.1(2) . . ?
C3 C2 Cl1 127.4(2) . . ?
N2 C3 C2 107.7(2) . . ?
N2 C3 C16 123.5(2) . . ?
C2 C3 C16 128.9(2) . . ?
N3 C4 C5 107.6(2) . . ?
N3 C4 C22 122.6(2) . . ?
C5 C4 C22 129.6(2) . . ?
C4 C5 Cl2 125.7(2) . . ?
C6 C5 Cl2 126.8(2) . . ?
C6 C5 C4 107.5(2) . . ?
N4 C6 C5 107.7(2) . . ?
N4 C6 C28 123.3(2) . . ?
C5 C6 C28 129.0(2) . . ?
N5 C7 C8 107.8(2) . . ?
N5 C7 C34 122.7(2) . . ?
C8 C7 C34 129.4(2) . . ?
C7 C8 Cl3 126.7(2) . . ?
C7 C8 C9 107.2(2) . . ?
C9 C8 Cl3 126.0(2) . . ?
N6 C9 C8 107.6(2) . . ?
N6 C9 C40 123.6(2) . . ?
C8 C9 C40 128.7(2) . . ?
C11 C10 C1 120.6(2) . . ?
C15 C10 C1 120.4(2) . . ?
C15 C10 C11 118.9(2) . . ?
C12 C11 C10 120.8(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C15 C10 119.9(2) . . ?
C17 C16 C3 121.0(3) . . ?
C17 C16 C21 118.8(3) . . ?
C21 C16 C3 120.2(2) . . ?
C18 C17 C16 120.5(3) . . ?
C19 C18 C17 120.6(3) . . ?
C18 C19 C20 119.2(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C16 120.4(3) . . ?
C23 C22 C4 120.3(2) . . ?
C23 C22 C27 118.9(3) . . ?
C27 C22 C4 120.8(2) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 120.0(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C27 120.9(3) . . ?
C26 C27 C22 119.6(3) . . ?
C29 C28 C6 119.8(3) . . ?
C33 C28 C6 121.6(2) . . ?
C33 C28 C29 118.5(3) . . ?
C30 C29 C28 120.3(3) . . ?
C31 C30 C29 120.7(3) . . ?
C30 C31 C32 119.4(3) . . ?
C33 C32 C31 120.2(3) . . ?
C32 C33 C28 120.8(3) . . ?
C35 C34 C7 121.0(3) . . ?
C39 C34 C7 120.3(2) . . ?
C39 C34 C35 118.7(2) . . ?
C36 C35 C34 120.4(3) . . ?
C37 C36 C35 120.3(3) . . ?
C36 C37 C38 119.9(3) . . ?
C37 C38 C39 120.0(3) . . ?
C38 C39 C34 120.6(3) . . ?
C41 C40 C9 120.2(2) . . ?
C45 C40 C9 120.9(2) . . ?
C45 C40 C41 118.7(3) . . ?
C42 C41 C40 120.1(3) . . ?
C43 C42 C41 120.2(3) . . ?
C44 C43 C42 120.1(3) . . ?
C43 C44 C45 120.1(3) . . ?
C44 C45 C40 120.7(3) . . ?
N7 C46 C47 179.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.883(2) . ?
Cu1 N3 1.883(2) . ?
Cu2 N4 1.879(2) . ?
Cu2 N5 1.878(2) . ?
Cu3 N1 1.868(2) . ?
Cu3 N6 1.871(2) . ?
Cl1 C2 1.734(3) . ?
Cl2 C5 1.733(3) . ?
Cl3 C8 1.732(3) . ?
N1 N2 1.382(3) . ?
N1 C1 1.356(3) . ?
N2 C3 1.352(3) . ?
N3 N4 1.383(3) . ?
N3 C4 1.355(3) . ?
N4 C6 1.358(3) . ?
N5 N6 1.376(3) . ?
N5 C7 1.360(3) . ?
N6 C9 1.354(3) . ?
N7 C46 1.141(4) . ?
C1 C2 1.386(4) . ?
C1 C10 1.485(4) . ?
C2 C3 1.402(3) . ?
C3 C16 1.483(4) . ?
C4 C5 1.396(3) . ?
C4 C22 1.483(4) . ?
C5 C6 1.391(4) . ?
C6 C28 1.487(4) . ?
C7 C8 1.391(4) . ?
C7 C34 1.482(4) . ?
C8 C9 1.398(4) . ?
C9 C40 1.477(4) . ?
C10 C11 1.400(4) . ?
C10 C15 1.398(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.393(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.388(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.393(4) . ?
C20 C21 1.391(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.407(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.388(4) . ?
C28 C29 1.400(4) . ?
C28 C33 1.397(4) . ?
C29 C30 1.394(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.388(4) . ?
C34 C35 1.398(4) . ?
C34 C39 1.396(4) . ?
C35 C36 1.391(4) . ?
C36 C37 1.382(4) . ?
C37 C38 1.389(4) . ?
C38 C39 1.391(4) . ?
C40 C41 1.409(4) . ?
C40 C45 1.401(4) . ?
C41 C42 1.392(4) . ?
C42 C43 1.392(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.389(4) . ?
C46 C47 1.455(5) . ?
