# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI3CuII2(OH)pz6
_database_code_depnum_ccdc_archive 'CCDC 1975110'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C90 H61 Cl6 Cu5 N12 O, C2 H3 N'
_chemical_formula_sum            'C92 H64 Cl6 Cu5 N13 O'
_chemical_formula_weight         1897.96
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
_chemical_oxdiff_usercomment     FIVE+Cu
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2041(3)
_cell_length_b                   27.2031(4)
_cell_length_c                   13.3387(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.457(2)
_cell_angle_gamma                90
_cell_volume                     4092.47(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11715
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.8430
_cell_measurement_theta_min      3.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83633
_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_absorpt_special_details   ?
_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    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.876
_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    -18.00  14.00   1.00   15.45    --   18.94  19.00  90.00   32
  2  ω     29.00  92.00   1.00   15.45    --   18.94  19.00  90.00   63
  3  ω    -10.00  88.00   1.00   15.45    --   18.94  77.00-120.00   98
  4  ω     36.00  91.00   1.00   15.45    --   18.94 178.00-150.00   55
  5  ω    -47.00 -19.00   1.00   15.45    --  -19.25  77.00  60.00   28
;
_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      0.0028777000
_diffrn_orient_matrix_UB_12      -0.0259984000
_diffrn_orient_matrix_UB_13      0.0042291000
_diffrn_orient_matrix_UB_21      0.0076925000
_diffrn_orient_matrix_UB_22      0.0017084000
_diffrn_orient_matrix_UB_23      0.0553486000
_diffrn_orient_matrix_UB_31      -0.0623605000
_diffrn_orient_matrix_UB_32      -0.0009851000
_diffrn_orient_matrix_UB_33      -0.0151421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12521
_reflns_number_total             13275
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.423(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         13275
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.041
_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)+(0.0332P)²+1.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.577(12)
 0.423(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1-H1
 0.84 with sigma of 0.01
 C58-C59
 1.39 with sigma of 0.01
4. Rigid bond restraints
 C55, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C60 \\sim C59 \\sim C58 \\sim
C57 \\sim C56: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
6.a Aromatic/amide H refined with riding coordinates:
 C68(H68), C35(H35), C87(H87), C84(H84), C88(H88), C62(H62), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C66(H66), C29(H29), C72(H72), C27(H27),
  C48(H48), C30(H30), C26(H26), C80(H80), C69(H69), C81(H81), C71(H71),
 C54(H54), C82(H82), C60(H60), C46(H46), C47(H47), C86(H86), C74(H74), C36(H36),
  C89(H89), C33(H33), C52(H52), C50(H50), C32(H32), C44(H44), C34(H34),
 C75(H75), C70(H70), C83(H83), C51(H51), C28(H28), C64(H64), C45(H45), C78(H78),
  C90(H90), C53(H53), C77(H77), C65(H65), C63(H63), C76(H76), C24(H24),
 C20(H20), C21(H21), C22(H22), C23(H23), C56(H56), C57(H57), C59(H59), C58(H58)
6.b Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42)
6.c Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.83369(6) 0.65891(2) 0.18748(6) 0.01318(16) Uani 1 1 d . . . . .
Cu1 Cu 0.79844(6) 0.77451(2) 0.18562(6) 0.01409(16) Uani 1 1 d . . . . .
Cu3 Cu 0.74679(6) 0.65216(2) 0.39208(6) 0.01606(17) Uani 1 1 d . . . . .
Cu5 Cu 1.01448(6) 0.71943(3) 0.38693(6) 0.01855(17) Uani 1 1 d . . . . .
Cu4 Cu 0.70500(6) 0.77128(3) 0.38997(6) 0.01860(17) Uani 1 1 d . . . . .
Cl6 Cl 1.01484(15) 0.91439(5) 0.53289(13) 0.0259(4) Uani 1 1 d . . . . .
Cl2 Cl 0.45014(13) 0.51802(6) 0.08803(13) 0.0229(3) Uani 1 1 d . . . . .
Cl3 Cl 0.92700(16) 0.71461(7) 0.83137(11) 0.0315(4) Uani 1 1 d . . . . .
Cl5 Cl 1.14646(14) 0.52041(5) 0.49298(14) 0.0295(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36195(15) 0.88354(7) 0.06316(14) 0.0329(4) Uani 1 1 d . . . . .
Cl1 Cl 1.22299(15) 0.74399(6) 0.09944(17) 0.0360(4) Uani 1 1 d . . . . .
O1 O 0.7275(4) 0.71273(15) 0.1314(3) 0.0181(9) Uani 1 1 d D . . . .
N10 N 1.0433(4) 0.65193(18) 0.3835(4) 0.0179(11) Uani 1 1 d . . . . .
N6 N 0.7831(4) 0.73770(17) 0.5194(4) 0.0176(11) Uani 1 1 d . . . . .
N2 N 0.9471(4) 0.70031(16) 0.1532(4) 0.0146(11) Uani 1 1 d . . . . .
N9 N 0.9560(4) 0.62365(17) 0.3092(4) 0.0172(11) Uani 1 1 d . . . . .
N7 N 0.6168(4) 0.80402(18) 0.2616(4) 0.0166(11) Uani 1 1 d . . . . .
N5 N 0.8010(4) 0.68801(17) 0.5212(4) 0.0159(11) Uani 1 1 d . . . . .
N8 N 0.6489(4) 0.80506(17) 0.1744(4) 0.0153(11) Uani 1 1 d . . . . .
N12 N 0.9002(4) 0.81226(18) 0.3151(4) 0.0185(12) Uani 1 1 d . . . . .
N1 N 0.9308(4) 0.75008(17) 0.1484(4) 0.0161(11) Uani 1 1 d . . . . .
N4 N 0.6742(4) 0.61454(17) 0.2677(4) 0.0143(11) Uani 1 1 d . . . . .
N3 N 0.7038(4) 0.61491(17) 0.1789(4) 0.0132(10) Uani 1 1 d . . . . .
N11 N 0.9830(4) 0.78549(17) 0.3977(4) 0.0174(11) Uani 1 1 d . . . . .
C17 C 0.9797(5) 0.8616(2) 0.4566(5) 0.0177(13) Uani 1 1 d . . . . .
C6 C 0.5862(5) 0.5811(2) 0.2505(5) 0.0147(13) Uani 1 1 d . . . . .
C43 C 0.8878(5) 0.6205(2) 0.6500(5) 0.0172(13) Uani 1 1 d . . . . .
C7 C 0.8537(5) 0.6728(2) 0.6245(5) 0.0178(14) Uani 1 1 d . . . . .
C67 C 0.9030(5) 0.53432(19) 0.2809(5) 0.0140(12) Uani 1 1 d . . . . .
C68 C 0.8336(5) 0.5111(2) 0.3297(5) 0.0180(13) Uani 1 1 d . . . . .
H68 H 0.8326 0.5233 0.3961 0.022 Uiso 1 1 calc R . . . .
C35 C 0.6415(6) 0.5254(3) -0.1504(5) 0.0269(16) Uani 1 1 d . . . . .
H35 H 0.6280 0.4942 -0.1851 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0868(5) 0.6396(2) 0.1300(5) 0.0158(13) Uani 1 1 d . . . . .
C4 C 0.6341(5) 0.5831(2) 0.1043(5) 0.0139(13) Uani 1 1 d . . . . .
C87 C 0.6739(6) 0.9608(2) 0.2771(5) 0.0232(15) Uani 1 1 d . . . . .
H87 H 0.6226 0.9766 0.3057 0.028 Uiso 1 1 calc R . . . .
C84 C 1.1000(6) 0.7509(2) 0.6290(5) 0.0241(15) Uani 1 1 d . . . . .
H84 H 1.0388 0.7299 0.5841 0.029 Uiso 1 1 calc R . . . .
C73 C 1.2245(5) 0.6409(2) 0.5488(5) 0.0225(15) Uani 1 1 d . . . . .
C88 C 0.6796(6) 0.9772(2) 0.1819(6) 0.0247(15) Uani 1 1 d . . . . .
H88 H 0.6335 1.0047 0.1458 0.030 Uiso 1 1 calc R . . . .
C79 C 1.1150(5) 0.7975(2) 0.5912(5) 0.0185(13) Uani 1 1 d . . . . .
C5 C 0.5597(5) 0.5609(2) 0.1487(5) 0.0134(13) Uani 1 1 d . . . . .
C62 C 0.5554(5) 0.8828(2) -0.0654(5) 0.0202(14) Uani 1 1 d . . . . .
H62 H 0.5370 0.9105 -0.0313 0.024 Uiso 1 1 calc R . . . .
C1 C 1.0195(5) 0.7715(2) 0.1311(5) 0.0188(13) Uani 1 1 d . . . . .
C61 C 0.5766(5) 0.8373(2) -0.0132(5) 0.0176(13) Uani 1 1 d . . . . .
C37 C 0.5358(4) 0.57174(14) 0.3333(3) 0.0192(14) Uani 1 1 d . . . . .
C38 C 0.5230(4) 0.52374(13) 0.3629(3) 0.0262(15) Uani 1 1 d G . . . .
H38 H 0.5421 0.4970 0.3268 0.031 Uiso 1 1 calc R . . . .
C39 C 0.4823(4) 0.51490(14) 0.4454(4) 0.0395(19) Uani 1 1 d G . . . .
H39 H 0.4736 0.4821 0.4656 0.047 Uiso 1 1 calc R . . . .
C40 C 0.4545(4) 0.5541(2) 0.4983(3) 0.044(2) Uani 1 1 d G . . . .
H40 H 0.4267 0.5480 0.5547 0.053 Uiso 1 1 calc R . . . .
C41 C 0.4673(4) 0.60206(17) 0.4688(3) 0.043(2) Uani 1 1 d G . . . .
H41 H 0.4482 0.6288 0.5049 0.051 Uiso 1 1 calc R . . . .
C42 C 0.5079(4) 0.61090(12) 0.3863(3) 0.0274(16) Uani 1 1 d G . . . .
H42 H 0.5167 0.6437 0.3660 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6448(5) 0.5766(2) -0.0015(5) 0.0165(13) Uani 1 1 d . . . . .
C2 C 1.0959(5) 0.7354(2) 0.1258(5) 0.0205(14) Uani 1 1 d . . . . .
C12 C 0.5705(5) 0.8318(2) 0.0943(5) 0.0161(13) Uani 1 1 d . . . . .
C9 C 0.8244(5) 0.7543(2) 0.6237(5) 0.0198(14) Uani 1 1 d . . . . .
N13 N 0.4781(6) 0.6934(3) 0.0769(8) 0.062(2) Uani 1 1 d . . . . .
C16 C 1.0316(5) 0.8154(2) 0.4848(5) 0.0175(13) Uani 1 1 d . . . . .
C66 C 0.6049(6) 0.7971(3) -0.0648(5) 0.0257(15) Uani 1 1 d . . . . .
H66 H 0.6197 0.7658 -0.0307 0.031 Uiso 1 1 calc R . . . .
C15 C 1.1195(5) 0.6224(2) 0.4588(5) 0.0173(13) Uani 1 1 d . . . . .
C13 C 0.9782(5) 0.5765(2) 0.3383(5) 0.0173(13) Uani 1 1 d . . . . .
C29 C 1.2165(6) 0.5704(3) 0.2009(6) 0.0305(17) Uani 1 1 d . . . . .
H29 H 1.2807 0.5556 0.2581 0.037 Uiso 1 1 calc R . . . .
C3 C 1.0485(5) 0.6908(2) 0.1382(5) 0.0164(13) Uani 1 1 d . . . . .
C8 C 0.8690(5) 0.7136(2) 0.6909(4) 0.0196(13) Uani 1 1 d . . . . .
C10 C 0.5184(5) 0.8315(2) 0.2376(5) 0.0186(13) Uani 1 1 d . . . . .
C72 C 0.9035(5) 0.5159(2) 0.1846(5) 0.0225(14) Uani 1 1 d . . . . .
H72 H 0.9494 0.5316 0.1503 0.027 Uiso 1 1 calc R . . . .
C18 C 0.8974(5) 0.8581(2) 0.3524(5) 0.0152(13) Uani 1 1 d . . . . .
C27 C 1.0618(6) 0.5652(2) 0.0249(6) 0.0250(15) Uani 1 1 d . . . . .
H27 H 1.0205 0.5471 -0.0395 0.030 Uiso 1 1 calc R . . . .
C48 C 0.8115(6) 0.5834(2) 0.5959(5) 0.0229(14) Uani 1 1 d . . . . .
H48 H 0.7341 0.5913 0.5459 0.028 Uiso 1 1 calc R . . . .
C30 C 1.1831(5) 0.6182(2) 0.2125(5) 0.0236(15) Uani 1 1 d . . . . .
H30 H 1.2258 0.6363 0.2765 0.028 Uiso 1 1 calc R . . . .
C26 C 1.0261(5) 0.6126(2) 0.0363(5) 0.0188(13) Uani 1 1 d . . . . .
H26 H 0.9600 0.6268 -0.0201 0.023 Uiso 1 1 calc R . . . .
C80 C 1.2052(5) 0.8274(2) 0.6579(5) 0.0218(14) Uani 1 1 d . . . . .
H80 H 1.2171 0.8589 0.6331 0.026 Uiso 1 1 calc R . . . .
C69 C 0.7667(5) 0.4704(2) 0.2815(5) 0.0223(15) Uani 1 1 d . . . . .
H69 H 0.7194 0.4550 0.3147 0.027 Uiso 1 1 calc R . . . .
C81 C 1.2797(6) 0.8114(3) 0.7625(6) 0.0283(16) Uani 1 1 d . . . . .
H81 H 1.3412 0.8321 0.8081 0.034 Uiso 1 1 calc R . . . .
C71 C 0.8376(6) 0.4746(2) 0.1376(6) 0.0262(15) Uani 1 1 d . . . . .
H71 H 0.8404 0.4618 0.0723 0.031 Uiso 1 1 calc R . . . .
C54 C 0.7255(6) 0.8358(2) 0.5871(5) 0.0270(16) Uani 1 1 d . . . . .
H54 H 0.6569 0.8210 0.5350 0.032 Uiso 1 1 calc R . . . .
C82 C 1.2625(6) 0.7654(3) 0.7982(6) 0.0317(17) Uani 1 1 d . . . . .
H82 H 1.3122 0.7546 0.8687 0.038 Uiso 1 1 calc R . . . .
C60 C 0.4330(8) 0.8859(4) 0.3385(7) 0.0588(14) Uani 1 1 d . U . . .
H60 H 0.4568 0.9128 0.3061 0.071 Uiso 1 1 calc R . . . .
C46 C 0.9584(7) 0.5224(2) 0.6863(6) 0.0315(17) Uani 1 1 d . . . . .
H46 H 0.9831 0.4891 0.6970 0.038 Uiso 1 1 calc R . . . .
C11 C 0.4864(5) 0.8495(2) 0.1333(5) 0.0181(13) Uani 1 1 d . . . . .
C47 C 0.8466(6) 0.5342(2) 0.6135(6) 0.0274(16) Uani 1 1 d . . . . .
H47 H 0.7933 0.5090 0.5753 0.033 Uiso 1 1 calc R . . . .
C86 C 0.7431(5) 0.9212(2) 0.3320(5) 0.0214(14) Uani 1 1 d . . . . .
H86 H 0.7401 0.9102 0.3984 0.026 Uiso 1 1 calc R . . . .
C74 C 1.2755(6) 0.6152(2) 0.6459(5) 0.0271(16) Uani 1 1 d . . . . .
H74 H 1.2402 0.5853 0.6555 0.032 Uiso 1 1 calc R . . . .
C36 C 0.6241(5) 0.5311(2) -0.0541(5) 0.0190(14) Uani 1 1 d . . . . .
H36 H 0.5981 0.5040 -0.0239 0.023 Uiso 1 1 calc R . . . .
C89 C 0.7517(6) 0.9539(2) 0.1383(6) 0.0258(15) Uani 1 1 d . . . . .
H89 H 0.7543 0.9652 0.0719 0.031 Uiso 1 1 calc R . . . .
C33 C 0.6974(6) 0.6098(3) -0.1465(5) 0.0262(15) Uani 1 1 d . . . . .
H33 H 0.7226 0.6366 -0.1780 0.031 Uiso 1 1 calc R . . . .
C49 C 0.8233(6) 0.8071(2) 0.6474(5) 0.0235(15) Uani 1 1 d . . . . .
C55 C 0.4589(6) 0.8382(3) 0.3150(6) 0.0320(15) Uani 1 1 d . U . . .
C52 C 0.8278(8) 0.9083(3) 0.6808(7) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.8297 0.9428 0.6921 0.055 Uiso 1 1 calc R . . . .
C85 C 0.8162(5) 0.8982(2) 0.2892(5) 0.0163(13) Uani 1 1 d . . . . .
C14 C 1.0800(5) 0.5739(2) 0.4317(5) 0.0165(13) Uani 1 1 d . . . . .
C50 C 0.9211(7) 0.8294(2) 0.7243(6) 0.0293(16) Uani 1 1 d . . . . .
H50 H 0.9874 0.8099 0.7662 0.035 Uiso 1 1 calc R . . . .
C32 C 0.6800(5) 0.6159(2) -0.0502(5) 0.0206(14) Uani 1 1 d . . . . .
H32 H 0.6921 0.6474 -0.0168 0.025 Uiso 1 1 calc R . . . .
C44 C 0.9991(6) 0.6082(2) 0.7253(6) 0.0304(16) Uani 1 1 d . . . . .
H44 H 1.0520 0.6333 0.7647 0.036 Uiso 1 1 calc R . . . .
C92 C 0.3997(6) 0.6683(3) 0.0354(7) 0.0351(19) Uani 1 1 d . . . . .
C34 C 0.6776(6) 0.5637(3) -0.1961(6) 0.0305(17) Uani 1 1 d . . . . .
H34 H 0.6892 0.5591 -0.2620 0.037 Uiso 1 1 calc R . . . .
C75 C 1.3761(6) 0.6322(3) 0.7282(6) 0.0333(18) Uani 1 1 d . . . . .
H75 H 1.4111 0.6134 0.7926 0.040 Uiso 1 1 calc R . . . .
C70 C 0.7678(6) 0.4518(2) 0.1845(6) 0.0248(15) Uani 1 1 d . . . . .
H70 H 0.7213 0.4239 0.1512 0.030 Uiso 1 1 calc R . . . .
C83 C 1.1746(6) 0.7354(3) 0.7325(6) 0.0336(17) Uani 1 1 d . . . . .
H83 H 1.1641 0.7037 0.7574 0.040 Uiso 1 1 calc R . . . .
C51 C 0.9240(8) 0.8797(3) 0.7414(6) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.9919 0.8945 0.7946 0.049 Uiso 1 1 calc R . . . .
C28 C 1.1573(6) 0.5443(2) 0.1072(6) 0.0263(16) Uani 1 1 d . . . . .
H28 H 1.1822 0.5120 0.0991 0.032 Uiso 1 1 calc R . . . .
C64 C 0.5886(7) 0.8479(3) -0.2171(6) 0.0399(19) Uani 1 1 d . . . . .
H64 H 0.5920 0.8515 -0.2867 0.048 Uiso 1 1 calc R . . . .
C45 C 1.0339(6) 0.5590(3) 0.7434(6) 0.0356(18) Uani 1 1 d . . . . .
H45 H 1.1102 0.5509 0.7954 0.043 Uiso 1 1 calc R . . . .
C78 C 1.2772(6) 0.6857(2) 0.5388(6) 0.0314(18) Uani 1 1 d . . . . .
H78 H 1.2449 0.7041 0.4736 0.038 Uiso 1 1 calc R . . . .
C90 C 0.8202(5) 0.9141(2) 0.1914(5) 0.0216(14) Uani 1 1 d . . . . .
H90 H 0.8695 0.8978 0.1614 0.026 Uiso 1 1 calc R . . . .
C53 C 0.7297(8) 0.8868(3) 0.6045(6) 0.040(2) Uani 1 1 d . . . . .
H53 H 0.6639 0.9066 0.5630 0.048 Uiso 1 1 calc R . . . .
C77 C 1.3772(6) 0.7029(3) 0.6245(7) 0.042(2) Uani 1 1 d . . . . .
H77 H 1.4116 0.7334 0.6179 0.051 Uiso 1 1 calc R . . . .
C65 C 0.6112(7) 0.8032(3) -0.1653(6) 0.0358(18) Uani 1 1 d . . . . .
H65 H 0.6314 0.7759 -0.1992 0.043 Uiso 1 1 calc R . . . .
C91 C 0.2989(6) 0.6373(3) -0.0166(6) 0.0383(18) Uani 1 1 d . . . . .
H91A H 0.3007 0.6249 -0.0849 0.058 Uiso 1 1 calc GR . . . .
H91B H 0.2261 0.6563 -0.0315 0.058 Uiso 1 1 calc GR . . . .
H91C H 0.3010 0.6096 0.0311 0.058 Uiso 1 1 calc GR . . . .
C63 C 0.5608(6) 0.8878(3) -0.1663(6) 0.0329(17) Uani 1 1 d . . . . .
H63 H 0.5454 0.9189 -0.2014 0.039 Uiso 1 1 calc R . . . .
C76 C 1.4261(7) 0.6762(3) 0.7181(7) 0.044(2) Uani 1 1 d . . . . .
H76 H 1.4945 0.6881 0.7759 0.052 Uiso 1 1 calc R . . . .
C24 C 0.9293(8) 0.8449(3) 0.0175(8) 0.0543(14) Uani 1 1 d . U . . .
H24 H 0.8678 0.8239 -0.0272 0.065 Uiso 1 1 calc R . . . .
C19 C 1.0208(6) 0.8253(2) 0.1094(7) 0.0289(17) Uani 1 1 d . . . . .
C20 C 1.1085(8) 0.8555(3) 0.1719(9) 0.0594(15) Uani 1 1 d . U . . .
H20 H 1.1704 0.8430 0.2345 0.071 Uiso 1 1 calc R . . . .
C21 C 1.1082(8) 0.9058(3) 0.1440(9) 0.0586(14) Uani 1 1 d . U . . .
H21 H 1.1697 0.9271 0.1874 0.070 Uiso 1 1 calc R . . . .
C22 C 1.0176(8) 0.9233(3) 0.0532(9) 0.0562(13) Uani 1 1 d . U . . .
H22 H 1.0185 0.9568 0.0337 0.067 Uiso 1 1 calc R . . . .
C23 C 0.9278(8) 0.8945(3) -0.0087(9) 0.0553(13) Uani 1 1 d . U . . .
H23 H 0.8645 0.9077 -0.0693 0.066 Uiso 1 1 calc R . . . .
C56 C 0.4229(8) 0.7991(4) 0.3609(8) 0.0627(15) Uani 1 1 d . U . . .
H56 H 0.4359 0.7663 0.3440 0.075 Uiso 1 1 calc R . . . .
C57 C 0.3668(8) 0.8088(4) 0.4331(8) 0.0640(14) Uani 1 1 d . U . . .
H57 H 0.3460 0.7824 0.4687 0.077 Uiso 1 1 calc R . . . .
C59 C 0.3749(8) 0.8954(4) 0.4062(8) 0.0619(13) Uani 1 1 d D U . . .
H59 H 0.3580 0.9282 0.4205 0.074 Uiso 1 1 calc R . . . .
C58 C 0.3418(8) 0.8561(4) 0.4527(8) 0.0641(13) Uani 1 1 d D U . . .
H58 H 0.3006 0.8618 0.4994 0.077 Uiso 1 1 calc R . . . .
H1 H 0.661(3) 0.711(3) 0.135(5) 0.03(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu2 O1 1.909(4) . ?
Cu2 N2 1.968(5) . ?
Cu2 N9 1.983(5) . ?
Cu2 N3 1.954(5) . ?
Cu1 O1 1.902(4) . ?
Cu1 N8 1.958(5) . ?
Cu1 N12 1.985(5) . ?
Cu1 N1 1.978(5) . ?
Cu3 N5 1.867(5) . ?
Cu3 N4 1.860(5) . ?
Cu5 N10 1.874(5) . ?
Cu5 N11 1.855(5) . ?
Cu4 N6 1.862(5) . ?
Cu4 N7 1.865(5) . ?
Cl6 C17 1.717(6) . ?
Cl2 C5 1.725(5) . ?
Cl3 C8 1.732(6) . ?
Cl5 C14 1.715(6) . ?
Cl4 C11 1.719(6) . ?
Cl1 C2 1.733(6) . ?
O1 H1 0.832(14) . ?
N10 N9 1.379(7) . ?
N10 C15 1.343(7) . ?
N6 N5 1.368(6) . ?
N6 C9 1.363(8) . ?
N2 N1 1.366(7) . ?
N2 C3 1.353(8) . ?
N9 C13 1.337(7) . ?
N7 N8 1.362(7) . ?
N7 C10 1.345(8) . ?
N5 C7 1.344(8) . ?
N8 C12 1.344(7) . ?
N12 N11 1.384(7) . ?
N12 C18 1.348(7) . ?
N1 C1 1.324(7) . ?
N4 N3 1.365(7) . ?
N4 C6 1.358(7) . ?
N3 C4 1.347(7) . ?
N11 C16 1.355(7) . ?
C17 C16 1.394(8) . ?
C17 C18 1.372(8) . ?
C6 C5 1.384(8) . ?
C6 C37 1.478(7) . ?
C43 C7 1.485(8) . ?
C43 C48 1.377(9) . ?
C43 C44 1.387(9) . ?
C7 C8 1.387(9) . ?
C67 C68 1.401(8) . ?
C67 C13 1.486(8) . ?
C67 C72 1.382(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(9) . ?
C35 C34 1.363(10) . ?
C25 C3 1.488(8) . ?
C25 C30 1.394(8) . ?
C25 C26 1.393(8) . ?
C4 C5 1.397(8) . ?
C4 C31 1.476(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.372(10) . ?
C87 C86 1.392(9) . ?
C84 H84 0.9500 . ?
C84 C79 1.401(8) . ?
C84 C83 1.398(9) . ?
C73 C15 1.471(8) . ?
C73 C74 1.392(9) . ?
C73 C78 1.406(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(9) . ?
C79 C16 1.477(8) . ?
C79 C80 1.384(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.397(9) . ?
C62 C63 1.379(9) . ?
C1 C2 1.374(8) . ?
C1 C19 1.493(9) . ?
C61 C12 1.472(8) . ?
C61 C66 1.402(9) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C31 C36 1.398(8) . ?
C31 C32 1.402(9) . ?
C2 C3 1.379(8) . ?
C12 C11 1.402(8) . ?
C9 C8 1.396(8) . ?
C9 C49 1.473(9) . ?
N13 C92 1.132(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.381(10) . ?
C15 C14 1.403(8) . ?
C13 C14 1.385(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(9) . ?
C29 C28 1.378(10) . ?
C10 C11 1.383(9) . ?
C10 C55 1.482(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.383(9) . ?
C18 C85 1.497(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(9) . ?
C27 C28 1.381(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.395(9) . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.412(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.394(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.383(9) . ?
C54 H54 0.9500 . ?
C54 C49 1.395(9) . ?
C54 C53 1.405(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.365(10) . ?
C60 H60 0.9500 . ?
C60 C55 1.400(12) . ?
C60 C59 1.370(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(10) . ?
C46 C45 1.373(10) . ?
C47 H47 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.380(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(9) . ?
C36 H36 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.386(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(9) . ?
C33 C34 1.394(10) . ?
C49 C50 1.382(10) . ?
C55 C56 1.379(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.383(12) . ?
C52 C53 1.371(12) . ?
C85 C90 1.393(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(10) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.396(9) . ?
C92 C91 1.433(10) . ?
C34 H34 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.374(10) . ?
C70 H70 0.9500 . ?
C83 H83 0.9500 . ?
C51 H51 0.9500 . ?
C28 H28 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.375(11) . ?
C64 C63 1.387(10) . ?
C45 H45 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.397(9) . ?
C90 H90 0.9500 . ?
C53 H53 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.368(11) . ?
C65 H65 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C63 H63 0.9500 . ?
C76 H76 0.9500 . ?
C24 H24 0.9500 . ?
C24 C19 1.410(12) . ?
C24 C23 1.392(11) . ?
C19 C20 1.355(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.416(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.344(13) . ?
C23 H23 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.403(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.371(13) . ?
C59 H59 0.9500 . ?
C59 C58 1.371(10) . ?
C58 H58 0.9500 . ?

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
O1 Cu2 N2 84.41(19) . . ?
O1 Cu2 N9 151.42(19) . . ?
O1 Cu2 N3 91.87(19) . . ?
N2 Cu2 N9 95.2(2) . . ?
N3 Cu2 N2 164.4(2) . . ?
N3 Cu2 N9 95.3(2) . . ?
O1 Cu1 N8 94.03(19) . . ?
O1 Cu1 N12 146.2(2) . . ?
O1 Cu1 N1 84.53(19) . . ?
N8 Cu1 N12 95.9(2) . . ?
N8 Cu1 N1 161.9(2) . . ?
N1 Cu1 N12 95.3(2) . . ?
N4 Cu3 N5 172.0(2) . . ?
N11 Cu5 N10 176.3(2) . . ?
N6 Cu4 N7 175.9(2) . . ?
Cu2 O1 H1 118(5) . . ?
Cu1 O1 Cu2 112.7(2) . . ?
Cu1 O1 H1 109(5) . . ?
N9 N10 Cu5 117.6(3) . . ?
C15 N10 Cu5 130.6(4) . . ?
C15 N10 N9 109.2(5) . . ?
N5 N6 Cu4 121.5(4) . . ?
C9 N6 Cu4 130.0(4) . . ?
C9 N6 N5 108.4(5) . . ?
N1 N2 Cu2 118.4(4) . . ?
C3 N2 Cu2 133.6(4) . . ?
C3 N2 N1 107.8(5) . . ?
N10 N9 Cu2 116.9(3) . . ?
C13 N9 Cu2 135.0(4) . . ?
C13 N9 N10 108.1(5) . . ?
N8 N7 Cu4 122.7(4) . . ?
C10 N7 Cu4 129.3(4) . . ?
C10 N7 N8 107.9(5) . . ?
N6 N5 Cu3 120.1(4) . . ?
C7 N5 Cu3 130.4(4) . . ?
C7 N5 N6 109.4(5) . . ?
N7 N8 Cu1 119.3(4) . . ?
C12 N8 Cu1 130.6(4) . . ?
C12 N8 N7 109.9(5) . . ?
N11 N12 Cu1 116.4(3) . . ?
C18 N12 Cu1 134.7(4) . . ?
C18 N12 N11 107.9(5) . . ?
N2 N1 Cu1 116.0(4) . . ?
C1 N1 Cu1 134.1(4) . . ?
C1 N1 N2 109.3(5) . . ?
N3 N4 Cu3 125.2(4) . . ?
C6 N4 Cu3 126.6(4) . . ?
C6 N4 N3 108.2(5) . . ?
N4 N3 Cu2 115.6(4) . . ?
C4 N3 Cu2 134.9(4) . . ?
C4 N3 N4 109.6(5) . . ?
N12 N11 Cu5 123.9(4) . . ?
C16 N11 Cu5 127.7(4) . . ?
C16 N11 N12 108.3(5) . . ?
C16 C17 Cl6 127.6(5) . . ?
C18 C17 Cl6 125.4(5) . . ?
C18 C17 C16 107.0(5) . . ?
N4 C6 C5 107.8(5) . . ?
N4 C6 C37 121.1(5) . . ?
C5 C6 C37 131.1(5) . . ?
C48 C43 C7 120.6(5) . . ?
C48 C43 C44 118.7(6) . . ?
C44 C43 C7 120.6(6) . . ?
N5 C7 C43 120.8(5) . . ?
N5 C7 C8 107.7(5) . . ?
C8 C7 C43 131.5(6) . . ?
C68 C67 C13 118.3(6) . . ?
C72 C67 C68 119.1(5) . . ?
C72 C67 C13 122.6(6) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(6) . . ?
C69 C68 H68 120.0 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(6) . . ?
C30 C25 C3 121.7(5) . . ?
C26 C25 C3 119.0(5) . . ?
C26 C25 C30 119.2(5) . . ?
N3 C4 C5 107.1(5) . . ?
N3 C4 C31 121.4(5) . . ?
C5 C4 C31 131.5(5) . . ?
C88 C87 H87 119.9 . . ?
C88 C87 C86 120.1(6) . . ?
C86 C87 H87 119.9 . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C79 120.2(6) . . ?
C74 C73 C15 121.8(6) . . ?
C74 C73 C78 117.8(6) . . ?
C78 C73 C15 120.4(6) . . ?
C87 C88 H88 119.7 . . ?
C87 C88 C89 120.5(6) . . ?
C89 C88 H88 119.7 . . ?
C84 C79 C16 120.4(6) . . ?
C80 C79 C84 118.8(6) . . ?
C80 C79 C16 120.7(6) . . ?
C6 C5 Cl2 125.3(5) . . ?
C6 C5 C4 107.3(5) . . ?
C4 C5 Cl2 127.4(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C63 C62 C61 120.3(6) . . ?
N1 C1 C2 108.1(5) . . ?
N1 C1 C19 122.3(5) . . ?
C2 C1 C19 129.2(6) . . ?
C62 C61 C12 120.4(6) . . ?
C62 C61 C66 118.7(6) . . ?
C66 C61 C12 120.9(6) . . ?
C38 C37 C6 119.9(3) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C6 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C36 C31 C4 121.4(6) . . ?
C36 C31 C32 118.2(6) . . ?
C32 C31 C4 120.4(6) . . ?
C1 C2 Cl1 126.3(5) . . ?
C1 C2 C3 107.3(5) . . ?
C3 C2 Cl1 126.3(5) . . ?
N8 C12 C61 122.9(5) . . ?
N8 C12 C11 106.9(5) . . ?
C11 C12 C61 130.1(5) . . ?
N6 C9 C8 107.1(5) . . ?
N6 C9 C49 120.8(5) . . ?
C8 C9 C49 132.0(6) . . ?
N11 C16 C17 107.7(5) . . ?
N11 C16 C79 122.8(5) . . ?
C17 C16 C79 129.2(6) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 119.9(7) . . ?
C65 C66 H66 120.0 . . ?
N10 C15 C73 123.0(5) . . ?
N10 C15 C14 107.3(5) . . ?
C14 C15 C73 129.7(5) . . ?
N9 C13 C67 125.1(5) . . ?
N9 C13 C14 108.8(5) . . ?
C14 C13 C67 126.1(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
N2 C3 C25 121.3(5) . . ?
N2 C3 C2 107.4(5) . . ?
C2 C3 C25 131.1(6) . . ?
C7 C8 Cl3 127.0(5) . . ?
C7 C8 C9 107.5(5) . . ?
C9 C8 Cl3 125.5(5) . . ?
N7 C10 C11 108.6(5) . . ?
N7 C10 C55 122.2(6) . . ?
C11 C10 C55 129.2(6) . . ?
C67 C72 H72 119.7 . . ?
C67 C72 C71 120.5(6) . . ?
C71 C72 H72 119.7 . . ?
N12 C18 C17 109.0(5) . . ?
N12 C18 C85 124.8(5) . . ?
C17 C18 C85 126.2(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 119.9(6) . . ?
C43 C48 H48 119.6 . . ?
C43 C48 C47 120.8(6) . . ?
C47 C48 H48 119.6 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.5(6) . . ?
C81 C80 H80 119.7 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.7(6) . . ?
C70 C69 H69 119.6 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(6) . . ?
C82 C81 H81 120.2 . . ?
C72 C71 H71 119.6 . . ?
C70 C71 C72 120.8(6) . . ?
C70 C71 H71 119.6 . . ?
C49 C54 H54 120.4 . . ?
C49 C54 C53 119.2(7) . . ?
C53 C54 H54 120.4 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.3(6) . . ?
C83 C82 H82 119.8 . . ?
C55 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
C59 C60 C55 122.7(9) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(6) . . ?
C12 C11 Cl4 127.1(5) . . ?
C10 C11 Cl4 126.1(5) . . ?
C10 C11 C12 106.7(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(6) . . ?
C46 C47 H47 120.0 . . ?
C87 C86 H86 120.2 . . ?
C85 C86 C87 119.5(6) . . ?
C85 C86 H86 120.2 . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.1(7) . . ?
C75 C74 H74 119.4 . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0(6) . . ?
C90 C89 H89 120.0 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(6) . . ?
C34 C33 H33 120.4 . . ?
C54 C49 C9 119.9(6) . . ?
C50 C49 C9 120.8(6) . . ?
C50 C49 C54 119.3(6) . . ?
C60 C55 C10 118.8(7) . . ?
C56 C55 C10 122.5(7) . . ?
C56 C55 C60 118.5(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.1(7) . . ?
C86 C85 C18 119.4(6) . . ?
C86 C85 C90 120.3(6) . . ?
C90 C85 C18 120.1(6) . . ?
C15 C14 Cl5 128.5(5) . . ?
C13 C14 Cl5 124.8(4) . . ?
C13 C14 C15 106.6(5) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(7) . . ?
C51 C50 H50 119.5 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32 119.4 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
N13 C92 C91 178.8(8) . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.6(7) . . ?
C76 C75 H75 119.7 . . ?
C69 C70 H70 120.6 . . ?
C71 C70 C69 118.8(6) . . ?
C71 C70 H70 120.6 . . ?
C84 C83 H83 119.7 . . ?
C82 C83 C84 120.6(7) . . ?
C82 C83 H83 119.7 . . ?
C52 C51 C50 119.8(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C65 C64 H64 120.5 . . ?
C65 C64 C63 119.0(7) . . ?
C63 C64 H64 120.5 . . ?
C46 C45 C44 120.2(7) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0(7) . . ?
C77 C78 H78 120.0 . . ?
C89 C90 C85 119.5(6) . . ?
C89 C90 H90 120.3 . . ?
C85 C90 H90 120.3 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.6(8) . . ?
C52 C53 H53 119.7 . . ?
C78 C77 H77 119.7 . . ?
C76 C77 C78 120.6(7) . . ?
C76 C77 H77 119.7 . . ?
C66 C65 H65 119.4 . . ?
C64 C65 C66 121.3(7) . . ?
C64 C65 H65 119.4 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C62 C63 C64 120.8(7) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.8(7) . . ?
C77 C76 H76 120.1 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C19 121.0(9) . . ?
C24 C19 C1 118.4(6) . . ?
C20 C19 C1 122.8(7) . . ?
C20 C19 C24 118.8(7) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(10) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(9) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(8) . . ?
C23 C22 H22 118.9 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(10) . . ?
C22 C23 H23 120.6 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.7(10) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.7(10) . . ?
C58 C57 H57 119.6 . . ?
C60 C59 H59 121.0 . . ?
C60 C59 C58 117.9(9) . . ?
C58 C59 H59 121.0 . . ?
C57 C58 C59 121.3(9) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 N2 N1 Cu1 3.5(6) . . . . ?
Cu2 N2 N1 C1 176.2(4) . . . . ?
Cu2 N2 C3 C25 9.4(9) . . . . ?
Cu2 N2 C3 C2 -174.6(5) . . . . ?
Cu2 N9 C13 C67 -3.3(10) . . . . ?
Cu2 N9 C13 C14 178.4(5) . . . . ?
Cu2 N3 C4 C5 177.6(4) . . . . ?
Cu2 N3 C4 C31 -2.0(9) . . . . ?
Cu1 N8 C12 C61 9.4(9) . . . . ?
Cu1 N8 C12 C11 -173.2(4) . . . . ?
Cu1 N12 N11 Cu5 7.3(6) . . . . ?
Cu1 N12 N11 C16 -171.0(4) . . . . ?
Cu1 N12 C18 C17 169.4(5) . . . . ?
Cu1 N12 C18 C85 -10.1(10) . . . . ?
Cu1 N1 C1 C2 170.1(5) . . . . ?
Cu1 N1 C1 C19 -16.1(10) . . . . ?
Cu3 N5 C7 C43 5.8(9) . . . . ?
Cu3 N5 C7 C8 -175.9(4) . . . . ?
Cu3 N4 N3 Cu2 0.2(6) . . . . ?
Cu3 N4 N3 C4 179.6(4) . . . . ?
Cu3 N4 C6 C5 -178.9(4) . . . . ?
Cu3 N4 C6 C37 1.2(7) . . . . ?
Cu5 N10 N9 Cu2 17.7(6) . . . . ?
Cu5 N10 N9 C13 -163.6(4) . . . . ?
Cu5 N10 C15 C73 -20.6(9) . . . . ?
Cu5 N10 C15 C14 160.8(4) . . . . ?
Cu5 N11 C16 C17 -178.7(4) . . . . ?
Cu5 N11 C16 C79 -4.4(9) . . . . ?
Cu4 N6 N5 Cu3 0.0(6) . . . . ?
Cu4 N6 N5 C7 -176.9(4) . . . . ?
Cu4 N6 C9 C8 176.2(4) . . . . ?
Cu4 N6 C9 C49 -7.4(9) . . . . ?
Cu4 N7 N8 Cu1 -3.7(6) . . . . ?
Cu4 N7 N8 C12 -179.0(4) . . . . ?
Cu4 N7 C10 C11 178.3(4) . . . . ?
Cu4 N7 C10 C55 -3.0(9) . . . . ?
Cl6 C17 C16 N11 -175.4(5) . . . . ?
Cl6 C17 C16 C79 10.7(10) . . . . ?
Cl6 C17 C18 N12 175.0(5) . . . . ?
Cl6 C17 C18 C85 -5.4(9) . . . . ?
Cl1 C2 C3 N2 -177.5(5) . . . . ?
Cl1 C2 C3 C25 -2.0(11) . . . . ?
N10 N9 C13 C67 178.3(5) . . . . ?
N10 N9 C13 C14 0.0(7) . . . . ?
N10 C15 C14 Cl5 175.5(5) . . . . ?
N10 C15 C14 C13 -0.1(7) . . . . ?
N6 N5 C7 C43 -177.6(5) . . . . ?
N6 N5 C7 C8 0.6(7) . . . . ?
N6 C9 C8 Cl3 -177.5(5) . . . . ?
N6 C9 C8 C7 0.2(7) . . . . ?
N6 C9 C49 C54 41.3(9) . . . . ?
N6 C9 C49 C50 -134.8(7) . . . . ?
N2 N1 C1 C2 -0.7(7) . . . . ?
N2 N1 C1 C19 173.0(6) . . . . ?
N9 N10 C15 C73 178.8(6) . . . . ?
N9 N10 C15 C14 0.1(7) . . . . ?
N9 C13 C14 Cl5 -175.8(5) . . . . ?
N9 C13 C14 C15 0.1(7) . . . . ?
N7 N8 C12 C61 -176.0(5) . . . . ?
N7 N8 C12 C11 1.4(6) . . . . ?
N7 C10 C11 Cl4 176.0(5) . . . . ?
N7 C10 C11 C12 -0.3(7) . . . . ?
N7 C10 C55 C60 128.6(7) . . . . ?
N7 C10 C55 C56 -54.6(10) . . . . ?
N5 N6 C9 C8 0.1(7) . . . . ?
N5 N6 C9 C49 176.5(6) . . . . ?
N5 C7 C8 Cl3 177.1(5) . . . . ?
N5 C7 C8 C9 -0.5(7) . . . . ?
N8 N7 C10 C11 1.1(7) . . . . ?
N8 N7 C10 C55 179.8(6) . . . . ?
N8 C12 C11 Cl4 -176.9(5) . . . . ?
N8 C12 C11 C10 -0.7(7) . . . . ?
N12 N11 C16 C17 -0.5(7) . . . . ?
N12 N11 C16 C79 173.8(5) . . . . ?
N12 C18 C85 C86 124.5(7) . . . . ?
N12 C18 C85 C90 -59.8(8) . . . . ?
N1 N2 C3 C25 -175.0(5) . . . . ?
N1 N2 C3 C2 1.0(7) . . . . ?
N1 C1 C2 Cl1 177.4(5) . . . . ?
N1 C1 C2 C3 1.3(7) . . . . ?
N1 C1 C19 C24 -60.6(9) . . . . ?
N1 C1 C19 C20 122.0(8) . . . . ?
N4 N3 C4 C5 -1.6(6) . . . . ?
N4 N3 C4 C31 178.8(5) . . . . ?
N4 C6 C5 Cl2 -177.7(4) . . . . ?
N4 C6 C5 C4 -0.1(6) . . . . ?
N4 C6 C37 C38 -131.4(5) . . . . ?
N4 C6 C37 C42 44.7(6) . . . . ?
N3 N4 C6 C5 -0.8(6) . . . . ?
N3 N4 C6 C37 179.2(5) . . . . ?
N3 C4 C5 Cl2 178.6(4) . . . . ?
N3 C4 C5 C6 1.0(6) . . . . ?
N3 C4 C31 C36 146.8(6) . . . . ?
N3 C4 C31 C32 -31.1(8) . . . . ?
N11 N12 C18 C17 1.8(7) . . . . ?
N11 N12 C18 C85 -177.8(5) . . . . ?
C17 C18 C85 C86 -55.0(9) . . . . ?
C17 C18 C85 C90 120.7(7) . . . . ?
C6 N4 N3 Cu2 -177.8(4) . . . . ?
C6 N4 N3 C4 1.5(6) . . . . ?
C6 C37 C38 C39 176.1(4) . . . . ?
C6 C37 C42 C41 -176.1(4) . . . . ?
C43 C7 C8 Cl3 -4.9(11) . . . . ?
C43 C7 C8 C9 177.4(7) . . . . ?
C43 C48 C47 C46 0.4(10) . . . . ?
C43 C44 C45 C46 0.4(11) . . . . ?
C7 C43 C48 C47 175.0(6) . . . . ?
C7 C43 C44 C45 -175.4(7) . . . . ?
C67 C68 C69 C70 0.4(9) . . . . ?
C67 C13 C14 Cl5 6.0(10) . . . . ?
C67 C13 C14 C15 -178.2(6) . . . . ?
C67 C72 C71 C70 1.6(10) . . . . ?
C68 C67 C13 N9 -106.5(7) . . . . ?
C68 C67 C13 C14 71.5(8) . . . . ?
C68 C67 C72 C71 -0.8(9) . . . . ?
C68 C69 C70 C71 0.3(9) . . . . ?
C4 C31 C36 C35 -176.3(5) . . . . ?
C4 C31 C32 C33 176.1(6) . . . . ?
C87 C88 C89 C90 -0.8(10) . . . . ?
C87 C86 C85 C18 175.3(5) . . . . ?
C87 C86 C85 C90 -0.4(9) . . . . ?
C84 C79 C16 N11 -36.6(9) . . . . ?
C84 C79 C16 C17 136.4(7) . . . . ?
C84 C79 C80 C81 -0.7(10) . . . . ?
C73 C15 C14 Cl5 -3.1(11) . . . . ?
C73 C15 C14 C13 -178.7(6) . . . . ?
C73 C74 C75 C76 2.5(11) . . . . ?
C73 C78 C77 C76 1.2(11) . . . . ?
C88 C87 C86 C85 -0.8(10) . . . . ?
C88 C89 C90 C85 -0.5(10) . . . . ?
C79 C84 C83 C82 0.3(11) . . . . ?
C79 C80 C81 C82 0.3(10) . . . . ?
C5 C6 C37 C38 48.7(7) . . . . ?
C5 C6 C37 C42 -135.2(6) . . . . ?
C5 C4 C31 C36 -32.7(9) . . . . ?
C5 C4 C31 C32 149.3(6) . . . . ?
C62 C61 C12 N8 -138.5(6) . . . . ?
C62 C61 C12 C11 44.8(9) . . . . ?
C62 C61 C66 C65 0.0(9) . . . . ?
C1 C2 C3 N2 -1.4(7) . . . . ?
C1 C2 C3 C25 174.0(6) . . . . ?
C1 C19 C20 C21 176.7(7) . . . . ?
C61 C62 C63 C64 -0.6(10) . . . . ?
C61 C12 C11 Cl4 0.2(10) . . . . ?
C61 C12 C11 C10 176.5(6) . . . . ?
C61 C66 C65 C64 -0.9(11) . . . . ?
C37 C6 C5 Cl2 2.2(9) . . . . ?
C37 C6 C5 C4 179.8(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C31 C4 C5 Cl2 -1.8(10) . . . . ?
C31 C4 C5 C6 -179.4(6) . . . . ?
C2 C1 C19 C24 111.7(8) . . . . ?
C2 C1 C19 C20 -65.6(11) . . . . ?
C12 C61 C66 C65 -179.4(6) . . . . ?
C9 N6 N5 Cu3 176.5(4) . . . . ?
C9 N6 N5 C7 -0.5(7) . . . . ?
C9 C49 C50 C51 175.2(6) . . . . ?
C16 C17 C18 N12 -2.1(7) . . . . ?
C16 C17 C18 C85 177.5(6) . . . . ?
C16 C79 C80 C81 175.7(6) . . . . ?
C66 C61 C12 N8 40.9(9) . . . . ?
C66 C61 C12 C11 -135.8(7) . . . . ?
C15 N10 N9 Cu2 -178.8(4) . . . . ?
C15 N10 N9 C13 -0.1(7) . . . . ?
C15 C73 C74 C75 177.9(6) . . . . ?
C15 C73 C78 C77 -179.8(7) . . . . ?
C13 C67 C68 C69 -177.1(5) . . . . ?
C13 C67 C72 C71 175.9(6) . . . . ?
C3 N2 N1 Cu1 -172.8(4) . . . . ?
C3 N2 N1 C1 -0.2(7) . . . . ?
C3 C25 C30 C29 -179.3(6) . . . . ?
C3 C25 C26 C27 178.1(6) . . . . ?
C8 C9 C49 C54 -143.3(7) . . . . ?
C8 C9 C49 C50 40.6(11) . . . . ?
C10 N7 N8 Cu1 173.7(4) . . . . ?
C10 N7 N8 C12 -1.6(6) . . . . ?
C10 C55 C56 C57 -179.8(8) . . . . ?
C72 C67 C68 C69 -0.2(9) . . . . ?
C72 C67 C13 N9 76.7(8) . . . . ?
C72 C67 C13 C14 -105.3(8) . . . . ?
C72 C71 C70 C69 -1.4(10) . . . . ?
C18 N12 N11 Cu5 177.5(4) . . . . ?
C18 N12 N11 C16 -0.8(7) . . . . ?
C18 C17 C16 N11 1.6(7) . . . . ?
C18 C17 C16 C79 -172.3(6) . . . . ?
C18 C85 C90 C89 -174.6(6) . . . . ?
C48 C43 C7 N5 -43.6(9) . . . . ?
C48 C43 C7 C8 138.7(7) . . . . ?
C48 C43 C44 C45 1.7(10) . . . . ?
C30 C25 C3 N2 -108.7(7) . . . . ?
C30 C25 C3 C2 76.4(9) . . . . ?
C30 C25 C26 C27 -0.5(9) . . . . ?
C30 C29 C28 C27 -1.8(10) . . . . ?
C26 C25 C3 N2 72.8(8) . . . . ?
C26 C25 C3 C2 -102.2(8) . . . . ?
C26 C25 C30 C29 -0.7(9) . . . . ?
C26 C27 C28 C29 0.6(10) . . . . ?
C80 C79 C16 N11 147.1(6) . . . . ?
C80 C79 C16 C17 -39.9(10) . . . . ?
C80 C81 C82 C83 0.3(11) . . . . ?
C81 C82 C83 C84 -0.7(11) . . . . ?
C54 C49 C50 C51 -0.9(10) . . . . ?
C60 C55 C56 C57 -2.9(13) . . . . ?
C60 C59 C58 C57 0.6(15) . . . . ?
C11 C10 C55 C60 -53.0(10) . . . . ?
C11 C10 C55 C56 123.8(8) . . . . ?
C47 C46 C45 C44 -2.0(11) . . . . ?
C86 C87 C88 C89 1.4(10) . . . . ?
C86 C85 C90 C89 1.1(9) . . . . ?
C74 C73 C15 N10 154.7(6) . . . . ?
C74 C73 C15 C14 -26.9(11) . . . . ?
C74 C73 C78 C77 -0.1(10) . . . . ?
C74 C75 C76 C77 -1.4(12) . . . . ?
C36 C35 C34 C33 -0.2(10) . . . . ?
C36 C31 C32 C33 -1.9(9) . . . . ?
C49 C9 C8 Cl3 6.7(11) . . . . ?
C49 C9 C8 C7 -175.6(7) . . . . ?
C49 C54 C53 C52 -1.0(11) . . . . ?
C49 C50 C51 C52 0.1(11) . . . . ?
C55 C10 C11 Cl4 -2.5(10) . . . . ?
C55 C10 C11 C12 -178.8(6) . . . . ?
C55 C60 C59 C58 0.4(14) . . . . ?
C55 C56 C57 C58 3.9(15) . . . . ?
C32 C31 C36 C35 1.7(9) . . . . ?
C32 C33 C34 C35 0.0(10) . . . . ?
C44 C43 C7 N5 133.5(7) . . . . ?
C44 C43 C7 C8 -44.3(11) . . . . ?
C44 C43 C48 C47 -2.1(10) . . . . ?
C34 C35 C36 C31 -0.7(10) . . . . ?
C34 C33 C32 C31 1.1(10) . . . . ?
C83 C84 C79 C16 -176.0(6) . . . . ?
C83 C84 C79 C80 0.4(10) . . . . ?
C51 C52 C53 C54 0.1(11) . . . . ?
C28 C29 C30 C25 1.9(10) . . . . ?
C28 C27 C26 C25 0.5(9) . . . . ?
C45 C46 C47 C48 1.6(11) . . . . ?
C78 C73 C15 N10 -25.6(9) . . . . ?
C78 C73 C15 C14 152.7(7) . . . . ?
C78 C73 C74 C75 -1.7(10) . . . . ?
C78 C77 C76 C75 -0.5(12) . . . . ?
C53 C54 C49 C9 -174.8(6) . . . . ?
C53 C54 C49 C50 1.4(10) . . . . ?
C53 C52 C51 C50 0.3(11) . . . . ?
C65 C64 C63 C62 -0.2(11) . . . . ?
C63 C62 C61 C12 -179.8(6) . . . . ?
C63 C62 C61 C66 0.8(9) . . . . ?
C63 C64 C65 C66 1.0(12) . . . . ?
C24 C19 C20 C21 -0.6(13) . . . . ?
C19 C1 C2 Cl1 4.2(11) . . . . ?
C19 C1 C2 C3 -171.9(7) . . . . ?
C19 C24 C23 C22 2.2(13) . . . . ?
C19 C20 C21 C22 0.3(14) . . . . ?
C20 C21 C22 C23 1.4(14) . . . . ?
C21 C22 C23 C24 -2.6(14) . . . . ?
C23 C24 C19 C1 -178.0(7) . . . . ?
C23 C24 C19 C20 -0.6(12) . . . . ?
C56 C57 C58 C59 -2.7(15) . . . . ?
C59 C60 C55 C10 177.8(8) . . . . ?
C59 C60 C55 C56 0.8(13) . . . . ?

_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.798
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.577(12)
2 0.423(12)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(CuIpz)3
_database_code_depnum_ccdc_archive 'CCDC 1994824'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H30 Cl3 Cu3 N6, C2 H3 N'
_chemical_formula_sum            'C47 H33 Cl3 Cu3 N7'
_chemical_formula_weight         992.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
_chemical_oxdiff_usercomment     CL+CU
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5699(8)
_cell_length_b                   14.0271(9)
_cell_length_c                   14.9724(8)
_cell_angle_alpha                70.930(5)
_cell_angle_beta                 80.498(5)
_cell_angle_gamma                84.925(5)
_cell_volume                     2067.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7879
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.5930
_cell_measurement_theta_min      3.0120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_meas      ?
_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
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6266
_reflns_number_total             7283
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.019
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_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
