#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:38:14 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306334 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576653.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_1576653
loop_
_publ_author_name
'Kumar, Ashish'
'Kim, Dooyoung'
'Dunphy, Sean P.'
'Lewis, Erin N.'
'Figueroa, Joshua S.'
'Teets, Thomas S.'
_publ_section_title
;
 Steric augmentation of three-coordinate Cu(i) β-diketiminate
 isocyanide chromophores to achieve microsecond excited-state lifetime.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              7659
_journal_page_last               7666
_journal_paper_doi               10.1039/d5sc09786j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C40 H38 Cu N3'
_chemical_formula_weight         624.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8298(8)
_cell_length_b                   11.4789(4)
_cell_length_c                   29.6726(14)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.30
_cell_volume                     6646.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            104701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         0.733
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       rock
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.069(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1656
_refine_ls_number_reflns         29188
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0367
_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)+(0.0443P)²+1.2826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                23344
_reflns_number_total             29188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09786j2.cif
_cod_data_source_block           dmp-ArPh2
_cod_depositor_comments
'Adding full bibliography for 1576646--1576653.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1576653
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.928
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cu4 Cu 0.62560(2) 0.76858(4) 0.13972(2) 0.02544(12) Uani 1 1 d . . . . .
Cu3 Cu 0.48211(2) 0.32362(4) 0.36175(2) 0.02654(12) Uani 1 1 d . . . . .
Cu1 Cu 1.12296(2) 0.82837(4) 0.13687(2) 0.02850(12) Uani 1 1 d . . . . .
Cu2 Cu -0.01858(2) 0.25122(4) 0.36353(2) 0.02523(12) Uani 1 1 d . . . . .
N10 N 0.61878(17) 0.9014(3) 0.09668(12) 0.0261(7) Uani 1 1 d . . . . .
N11 N 0.53644(16) 0.7867(3) 0.14537(11) 0.0235(7) Uani 1 1 d . . . . .
N12 N 0.75085(17) 0.6207(3) 0.16981(12) 0.0268(8) Uani 1 1 d . . . . .
N4 N 0.01819(16) 0.3752(3) 0.41098(12) 0.0260(7) Uani 1 1 d . . . . .
N5 N -0.11249(16) 0.2605(3) 0.35981(12) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.08272(17) 0.1284(3) 0.33110(12) 0.0264(8) Uani 1 1 d . . . . .
N7 N 0.51914(17) 0.1924(3) 0.40500(13) 0.0296(8) Uani 1 1 d . . . . .
N8 N 0.38864(16) 0.3125(3) 0.35924(11) 0.0241(7) Uani 1 1 d . . . . .
N9 N 0.58274(16) 0.4565(3) 0.33151(12) 0.0234(7) Uani 1 1 d . . . . .
N1 N 1.11893(17) 0.6985(3) 0.09395(13) 0.0306(8) Uani 1 1 d . . . . .
N2 N 1.03455(17) 0.8038(3) 0.14229(12) 0.0275(8) Uani 1 1 d . . . . .
N3 N 1.24747(18) 0.9776(3) 0.16560(12) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.0090(2) 0.5363(4) 0.46297(17) 0.0383(11) Uani 1 1 d . . . . .
H6A H -0.000441 0.518459 0.492344 0.057 Uiso 1 1 calc R U . . .
H6B H -0.011461 0.611638 0.450178 0.057 Uiso 1 1 calc R U . . .
H6C H 0.058657 0.539726 0.470383 0.057 Uiso 1 1 calc R U . . .
C7 C -0.0213(2) 0.4426(3) 0.42608(14) 0.0280(9) Uani 1 1 d . . . . .
C8 C -0.0932(2) 0.4324(4) 0.40991(15) 0.0297(9) Uani 1 1 d . . . . .
H8A H -0.116478 0.493118 0.419658 0.036 Uiso 1 1 calc R U . . .
C9 C -0.1352(2) 0.3451(4) 0.38139(14) 0.0248(9) Uani 1 1 d . . . . .
C10 C -0.21017(19) 0.3482(4) 0.37610(15) 0.0299(9) Uani 1 1 d . . . . .
H10A H -0.238554 0.347514 0.341884 0.045 Uiso 1 1 calc R U . . .
H10B H -0.219476 0.419290 0.391073 0.045 Uiso 1 1 calc R U . . .
H10C H -0.221009 0.279936 0.391935 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0904(2) 0.3841(3) 0.43262(15) 0.0286(9) Uani 1 1 d . . . . .
C62 C 0.1250(2) 0.3295(4) 0.47661(16) 0.0369(10) Uani 1 1 d . . . . .
C63 C 0.1965(2) 0.3355(5) 0.49556(17) 0.0450(12) Uani 1 1 d . . . . .
H63A H 0.220398 0.298723 0.525429 0.054 Uiso 1 1 calc R U . . .
C64 C 0.2328(2) 0.3932(5) 0.47203(19) 0.0482(13) Uani 1 1 d . . . . .
H64A H 0.281422 0.395825 0.485536 0.058 Uiso 1 1 calc R U . . .
C65 C 0.1994(2) 0.4471(4) 0.42912(18) 0.0422(12) Uani 1 1 d . . . . .
H65A H 0.225162 0.487367 0.413157 0.051 Uiso 1 1 calc R U . . .
C66 C 0.1276(2) 0.4439(4) 0.40827(16) 0.0324(10) Uani 1 1 d . . . . .
C67 C 0.0851(3) 0.2653(4) 0.50218(18) 0.0477(12) Uani 1 1 d . . . . .
H67A H 0.058392 0.320970 0.513446 0.072 Uiso 1 1 calc R U . . .
H67B H 0.116826 0.223275 0.529774 0.072 Uiso 1 1 calc R U . . .
H67C H 0.054057 0.209644 0.480040 0.072 Uiso 1 1 calc R U . . .
C68 C 0.0905(2) 0.5043(4) 0.36151(17) 0.0403(11) Uani 1 1 d . . . . .
H68A H 0.059864 0.448947 0.338959 0.060 Uiso 1 1 calc R U . . .
H68B H 0.123869 0.534344 0.347909 0.060 Uiso 1 1 calc R U . . .
H68C H 0.063612 0.569084 0.367134 0.060 Uiso 1 1 calc R U . . .
C71 C -0.1599(2) 0.1702(3) 0.33653(14) 0.0232(8) Uani 1 1 d . . . . .
C72 C -0.1667(2) 0.0735(4) 0.36318(16) 0.0291(9) Uani 1 1 d . . . . .
C73 C -0.2132(2) -0.0120(4) 0.34076(18) 0.0387(11) Uani 1 1 d . . . . .
H73A H -0.218603 -0.077143 0.358877 0.046 Uiso 1 1 calc R U . . .
C74 C -0.2521(2) -0.0050(4) 0.2926(2) 0.0455(13) Uani 1 1 d . . . . .
H74A H -0.284490 -0.064205 0.277753 0.055 Uiso 1 1 calc R U . . .
C75 C -0.2437(2) 0.0880(4) 0.26613(17) 0.0394(11) Uani 1 1 d . . . . .
H75A H -0.269905 0.091590 0.232743 0.047 Uiso 1 1 calc R U . . .
C76 C -0.1977(2) 0.1773(4) 0.28701(15) 0.0290(9) Uani 1 1 d . . . . .
C77 C -0.1237(2) 0.0637(4) 0.41584(16) 0.0413(11) Uani 1 1 d . . . . .
H77A H -0.136019 -0.007627 0.429061 0.062 Uiso 1 1 calc R U . . .
H77B H -0.132055 0.131395 0.433131 0.062 Uiso 1 1 calc R U . . .
H77C H -0.075084 0.060904 0.419530 0.062 Uiso 1 1 calc R U . . .
C78 C -0.1902(3) 0.2801(5) 0.25812(16) 0.0464(12) Uani 1 1 d . . . . .
H78A H -0.202697 0.351364 0.271269 0.070 Uiso 1 1 calc R U . . .
H78B H -0.220354 0.270451 0.224573 0.070 Uiso 1 1 calc R U . . .
H78C H -0.142512 0.285789 0.259619 0.070 Uiso 1 1 calc R U . . .
C81 C 0.1464(2) -0.0610(4) 0.39282(16) 0.0331(10) Uani 1 1 d . . . . .
C82 C 0.1525(3) 0.0163(4) 0.42994(18) 0.0523(13) Uani 1 1 d . . . . .
H82A H 0.165888 0.094685 0.428087 0.063 Uiso 1 1 calc R U . . .
C83 C 0.1385(3) -0.0230(5) 0.47030(19) 0.0630(16) Uani 1 1 d . . . . .
H83A H 0.145674 0.028500 0.496688 0.076 Uiso 1 1 calc R U . . .
C84 C 0.1153(3) -0.1305(5) 0.47279(19) 0.0607(15) Uani 1 1 d . . . . .
H84A H 0.102047 -0.152704 0.499115 0.073 Uiso 1 1 calc R U . . .
C85 C 0.1109(3) -0.2102(5) 0.43596(18) 0.0681(15) Uani 1 1 d . . . . .
H85A H 0.097506 -0.288474 0.438079 0.082 Uiso 1 1 calc R U . . .
C86 C 0.1264(3) -0.1733(4) 0.39643(17) 0.0529(12) Uani 1 1 d . . . . .
H86A H 0.123061 -0.227020 0.371340 0.064 Uiso 1 1 calc R U . . .
C90 C 0.0392(2) 0.1717(3) 0.34096(15) 0.0251(9) Uani 1 1 d . . . . .
C91 C 0.1350(2) 0.0672(4) 0.32126(15) 0.0260(9) Uani 1 1 d . . . . .
C92 C 0.1647(2) -0.0272(4) 0.35074(16) 0.0307(10) Uani 1 1 d . . . . .
C93 C 0.2132(2) -0.0918(4) 0.33911(18) 0.0403(11) Uani 1 1 d . . . . .
H93A H 0.235083 -0.155666 0.358865 0.048 Uiso 1 1 calc R U . . .
C94 C 0.2300(2) -0.0647(4) 0.29954(19) 0.0448(13) Uani 1 1 d . . . . .
H94A H 0.261730 -0.111996 0.291343 0.054 Uiso 1 1 calc R U . . .
C95 C 0.2012(2) 0.0307(4) 0.27171(17) 0.0398(11) Uani 1 1 d . . . . .
H95A H 0.214607 0.049959 0.245134 0.048 Uiso 1 1 calc R U . . .
C96 C 0.1527(2) 0.0996(4) 0.28180(15) 0.0292(9) Uani 1 1 d . . . . .
C101 C 0.1248(2) 0.2030(4) 0.25182(16) 0.0357(11) Uani 1 1 d . . . . .
C102 C 0.1049(2) 0.1964(6) 0.20166(18) 0.0562(15) Uani 1 1 d . . . . .
H10Z H 0.106869 0.123958 0.186673 0.067 Uiso 1 1 calc R U . . .
C103 C 0.0823(3) 0.2958(7) 0.17374(19) 0.069(2) Uani 1 1 d . . . . .
H10Y H 0.068178 0.289676 0.139723 0.083 Uiso 1 1 calc R U . . .
C104 C 0.0797(3) 0.4025(6) 0.1940(2) 0.0656(18) Uani 1 1 d . . . . .
H10X H 0.064806 0.469779 0.174516 0.079 Uiso 1 1 calc R U . . .
C105 C 0.0991(2) 0.4096(5) 0.2431(2) 0.0507(14) Uani 1 1 d . . . . .
H10D H 0.097866 0.482673 0.257841 0.061 Uiso 1 1 calc R U . . .
C106 C 0.1207(2) 0.3113(4) 0.27154(17) 0.0375(11) Uani 1 1 d . . . . .
H10E H 0.132876 0.318068 0.305417 0.045 Uiso 1 1 calc R U . . .
C6A C 0.5729(2) 1.0895(4) 0.06005(17) 0.0424(11) Uani 1 1 d . . . . .
H6A1 H 0.620282 1.117145 0.069211 0.064 Uiso 1 1 calc R U . . .
H6A2 H 0.544466 1.150646 0.066558 0.064 Uiso 1 1 calc R U . . .
H6A3 H 0.555353 1.070539 0.025677 0.064 Uiso 1 1 calc R U . . .
C7A C 0.5708(2) 0.9816(3) 0.08899(15) 0.0290(9) Uani 1 1 d . . . . .
C8A C 0.5149(2) 0.9720(3) 0.10502(14) 0.0267(9) Uani 1 1 d . . . . .
H8AA H 0.485681 1.038056 0.099331 0.032 Uiso 1 1 calc R U . . .
C9A C 0.4966(2) 0.8788(3) 0.12810(14) 0.0247(9) Uani 1 1 d . . . . .
C10A C 0.4262(2) 0.8842(4) 0.13188(16) 0.0332(10) Uani 1 1 d . . . . .
H10F H 0.398731 0.818189 0.114578 0.050 Uiso 1 1 calc R U . . .
H10G H 0.403749 0.957256 0.117717 0.050 Uiso 1 1 calc R U . . .
H10H H 0.430477 0.880783 0.165813 0.050 Uiso 1 1 calc R U . . .
C161 C 0.6656(2) 0.9080(4) 0.07176(15) 0.0287(9) Uani 1 1 d . . . . .
C162 C 0.7323(2) 0.9496(4) 0.09537(17) 0.0342(11) Uani 1 1 d . . . . .
C163 C 0.7778(3) 0.9476(5) 0.07051(19) 0.0483(13) Uani 1 1 d . . . . .
H16A H 0.823337 0.974266 0.086176 0.058 Uiso 1 1 calc R U . . .
C164 C 0.7588(3) 0.9084(5) 0.0242(2) 0.0542(14) Uani 1 1 d . . . . .
H16B H 0.790743 0.908899 0.007853 0.065 Uiso 1 1 calc R U . . .
C165 C 0.6928(3) 0.8680(4) 0.00127(17) 0.0478(12) Uani 1 1 d . . . . .
H16C H 0.679715 0.840568 -0.030902 0.057 Uiso 1 1 calc R U . . .
C166 C 0.6457(2) 0.8670(4) 0.02444(15) 0.0363(10) Uani 1 1 d . . . . .
C167 C 0.7527(3) 0.9952(5) 0.14566(17) 0.0472(13) Uani 1 1 d . . . . .
H16D H 0.727730 1.067555 0.145728 0.071 Uiso 1 1 calc R U . . .
H16E H 0.802059 1.010622 0.158105 0.071 Uiso 1 1 calc R U . . .
H16F H 0.741557 0.937311 0.166078 0.071 Uiso 1 1 calc R U . . .
C168 C 0.5736(2) 0.8221(4) -0.00034(15) 0.0461(11) Uani 1 1 d . . . . .
H16G H 0.568824 0.793258 -0.032432 0.069 Uiso 1 1 calc R U . . .
H16H H 0.540819 0.885467 -0.003296 0.069 Uiso 1 1 calc R U . . .
H16I H 0.564459 0.758665 0.018663 0.069 Uiso 1 1 calc R U . . .
C171 C 0.5097(2) 0.6944(3) 0.16592(15) 0.0252(9) Uani 1 1 d . . . . .
C172 C 0.4771(2) 0.6003(4) 0.13714(16) 0.0303(10) Uani 1 1 d . . . . .
C173 C 0.4509(2) 0.5113(4) 0.15709(18) 0.0388(11) Uani 1 1 d . . . . .
H17A H 0.428733 0.447042 0.137701 0.047 Uiso 1 1 calc R U . . .
C174 C 0.4565(2) 0.5150(4) 0.20439(19) 0.0443(13) Uani 1 1 d . . . . .
H17B H 0.437758 0.453884 0.217554 0.053 Uiso 1 1 calc R U . . .
C175 C 0.4895(2) 0.6079(4) 0.23320(17) 0.0385(12) Uani 1 1 d . . . . .
H17C H 0.493485 0.609713 0.266082 0.046 Uiso 1 1 calc R U . . .
C176 C 0.5167(2) 0.6982(4) 0.21438(15) 0.0305(10) Uani 1 1 d . . . . .
C177 C 0.4712(3) 0.5966(4) 0.08480(16) 0.0437(12) Uani 1 1 d . . . . .
H17D H 0.449881 0.668726 0.068800 0.066 Uiso 1 1 calc R U . . .
H17E H 0.443006 0.529881 0.068936 0.066 Uiso 1 1 calc R U . . .
H17F H 0.517019 0.588907 0.082805 0.066 Uiso 1 1 calc R U . . .
C178 C 0.5529(2) 0.7983(4) 0.24605(15) 0.0418(12) Uani 1 1 d . . . . .
H17G H 0.602339 0.792433 0.252696 0.063 Uiso 1 1 calc R U . . .
H17H H 0.544146 0.795473 0.276386 0.063 Uiso 1 1 calc R U . . .
H17I H 0.535820 0.872111 0.229620 0.063 Uiso 1 1 calc R U . . .
C181 C 0.8775(2) 0.6402(4) 0.25464(16) 0.0282(9) Uani 1 1 d . . . . .
C182 C 0.9053(2) 0.6066(4) 0.30211(16) 0.0353(11) Uani 1 1 d . . . . .
H18A H 0.912857 0.526313 0.309894 0.042 Uiso 1 1 calc R U . . .
C183 C 0.9225(2) 0.6886(4) 0.33857(18) 0.0418(11) Uani 1 1 d . . . . .
H18B H 0.942540 0.664506 0.371146 0.050 Uiso 1 1 calc R U . . .
C184 C 0.9102(2) 0.8072(4) 0.32752(18) 0.0442(12) Uani 1 1 d . . . . .
H18C H 0.922159 0.863911 0.352414 0.053 Uiso 1 1 calc R U . . .
C185 C 0.8807(2) 0.8404(4) 0.28018(19) 0.0443(12) Uani 1 1 d . . . . .
H18D H 0.871145 0.920375 0.272526 0.053 Uiso 1 1 calc R U . . .
C186 C 0.8646(2) 0.7589(4) 0.24359(17) 0.0337(10) Uani 1 1 d . . . . .
H18E H 0.844930 0.783189 0.211013 0.040 Uiso 1 1 calc R U . . .
C190 C 0.7009(2) 0.6753(4) 0.15973(14) 0.0265(9) Uani 1 1 d . . . . .
C191 C 0.8067(2) 0.5454(3) 0.17468(16) 0.0279(9) Uani 1 1 d . . . . .
C192 C 0.8653(2) 0.5523(4) 0.21583(16) 0.0284(9) Uani 1 1 d . . . . .
C193 C 0.9167(2) 0.4704(4) 0.21905(17) 0.0328(10) Uani 1 1 d . . . . .
H19A H 0.957799 0.471835 0.246337 0.039 Uiso 1 1 calc R U . . .
C194 C 0.9096(2) 0.3881(4) 0.18398(17) 0.0387(11) Uani 1 1 d . . . . .
H19B H 0.945356 0.333685 0.187378 0.046 Uiso 1 1 calc R U . . .
C195 C 0.8506(2) 0.3844(4) 0.14377(17) 0.0363(11) Uani 1 1 d . . . . .
H19C H 0.845773 0.326787 0.119831 0.044 Uiso 1 1 calc R U . . .
C196 C 0.7979(2) 0.4651(4) 0.13806(15) 0.0290(10) Uani 1 1 d . . . . .
C201 C 0.7360(2) 0.4609(4) 0.09380(16) 0.0308(10) Uani 1 1 d . . . . .
C202 C 0.7185(3) 0.5580(4) 0.06325(18) 0.0474(12) Uani 1 1 d . . . . .
H20A H 0.745053 0.627136 0.071504 0.057 Uiso 1 1 calc R U . . .
C203 C 0.6624(3) 0.5528(5) 0.02110(19) 0.0555(14) Uani 1 1 d . . . . .
H20B H 0.651408 0.617841 -0.000051 0.067 Uiso 1 1 calc R U . . .
C204 C 0.6222(3) 0.4540(5) 0.00950(17) 0.0465(13) Uani 1 1 d . . . . .
H20C H 0.583109 0.451322 -0.019133 0.056 Uiso 1 1 calc R U . . .
C205 C 0.6392(3) 0.3610(5) 0.03927(18) 0.0582(15) Uani 1 1 d . . . . .
H20D H 0.611859 0.292607 0.031248 0.070 Uiso 1 1 calc R U . . .
C206 C 0.6963(3) 0.3642(5) 0.08175(18) 0.0489(12) Uani 1 1 d . . . . .
H20E H 0.707396 0.298043 0.102293 0.059 Uiso 1 1 calc R U . . .
C1A C 0.5120(2) 0.0213(4) 0.45302(17) 0.0440(12) Uani 1 1 d . . . . .
H1A1 H 0.544233 -0.020503 0.441439 0.066 Uiso 1 1 calc R U . . .
H1A2 H 0.476336 -0.032385 0.454660 0.066 Uiso 1 1 calc R U . . .
H1A3 H 0.536623 0.053064 0.485108 0.066 Uiso 1 1 calc R U . . .
C2A C 0.4791(2) 0.1206(4) 0.41855(15) 0.0300(9) Uani 1 1 d . . . . .
C3A C 0.4082(2) 0.1318(4) 0.40384(14) 0.0288(9) Uani 1 1 d . . . . .
H3AA H 0.384746 0.068925 0.412076 0.035 Uiso 1 1 calc R U . . .
C4A C 0.3667(2) 0.2236(4) 0.37850(14) 0.0251(9) Uani 1 1 d . . . . .
C5A C 0.2923(2) 0.2197(4) 0.37485(16) 0.0313(10) Uani 1 1 d . . . . .
H5A1 H 0.286247 0.267798 0.400333 0.047 Uiso 1 1 calc R U . . .
H5A2 H 0.279409 0.139045 0.378460 0.047 Uiso 1 1 calc R U . . .
H5A3 H 0.263264 0.249594 0.343395 0.047 Uiso 1 1 calc R U . . .
C111 C 0.5928(2) 0.1809(4) 0.42685(15) 0.0289(9) Uani 1 1 d . . . . .
C112 C 0.6262(2) 0.2395(4) 0.46965(17) 0.0384(11) Uani 1 1 d . . . . .
C113 C 0.6972(2) 0.2293(5) 0.48935(18) 0.0472(12) Uani 1 1 d . . . . .
H11A H 0.721373 0.268266 0.518642 0.057 Uiso 1 1 calc R U . . .
C114 C 0.7335(2) 0.1633(5) 0.46711(19) 0.0476(13) Uani 1 1 d . . . . .
H11B H 0.781889 0.155799 0.481262 0.057 Uiso 1 1 calc R U . . .
C115 C 0.6983(2) 0.1092(4) 0.42431(18) 0.0418(11) Uani 1 1 d . . . . .
H11C H 0.723128 0.065179 0.408784 0.050 Uiso 1 1 calc R U . . .
C116 C 0.6278(2) 0.1167(4) 0.40307(16) 0.0334(10) Uani 1 1 d . . . . .
C117 C 0.5875(3) 0.3110(5) 0.49394(19) 0.0586(15) Uani 1 1 d . . . . .
H11D H 0.566981 0.378532 0.473831 0.088 Uiso 1 1 calc R U . . .
H11E H 0.618951 0.337816 0.525237 0.088 Uiso 1 1 calc R U . . .
H11F H 0.551259 0.263460 0.498608 0.088 Uiso 1 1 calc R U . . .
C118 C 0.5917(3) 0.0569(5) 0.35646(18) 0.0509(13) Uani 1 1 d . . . . .
H11G H 0.564857 -0.008413 0.361809 0.076 Uiso 1 1 calc R U . . .
H11H H 0.625395 0.027578 0.343065 0.076 Uiso 1 1 calc R U . . .
H11I H 0.560959 0.112111 0.333863 0.076 Uiso 1 1 calc R U . . .
C121 C 0.3425(2) 0.4064(4) 0.33912(15) 0.0264(9) Uani 1 1 d . . . . .
C122 C 0.3039(2) 0.4085(4) 0.28991(15) 0.0322(10) Uani 1 1 d . . . . .
C123 C 0.2586(2) 0.5004(5) 0.27206(18) 0.0438(13) Uani 1 1 d . . . . .
H12A H 0.232245 0.503083 0.238687 0.053 Uiso 1 1 calc R U . . .
C124 C 0.2510(3) 0.5881(4) 0.3018(2) 0.0474(13) Uani 1 1 d . . . . .
H12B H 0.219235 0.649488 0.289113 0.057 Uiso 1 1 calc R U . . .
C125 C 0.2902(2) 0.5854(4) 0.3502(2) 0.0434(12) Uani 1 1 d . . . . .
H12C H 0.285450 0.645990 0.370646 0.052 Uiso 1 1 calc R U . . .
C126 C 0.3365(2) 0.4957(4) 0.36953(17) 0.0318(10) Uani 1 1 d . . . . .
C127 C 0.3108(3) 0.3129(5) 0.25786(16) 0.0492(13) Uani 1 1 d . . . . .
H12D H 0.358712 0.306950 0.259977 0.074 Uiso 1 1 calc R U . . .
H12E H 0.281796 0.329815 0.224575 0.074 Uiso 1 1 calc R U . . .
H12F H 0.296443 0.239063 0.267967 0.074 Uiso 1 1 calc R U . . .
C128 C 0.3799(2) 0.4953(4) 0.42210(17) 0.0458(12) Uani 1 1 d . . . . .
H12G H 0.369136 0.426187 0.437513 0.069 Uiso 1 1 calc R U . . .
H12H H 0.370448 0.565580 0.437438 0.069 Uiso 1 1 calc R U . . .
H12I H 0.428460 0.493786 0.425573 0.069 Uiso 1 1 calc R U . . .
C131 C 0.6395(2) 0.6314(3) 0.40055(15) 0.0293(9) Uani 1 1 d . . . . .
C132 C 0.5774(3) 0.6862(5) 0.39329(18) 0.0634(15) Uani 1 1 d . . . . .
H13A H 0.549733 0.709894 0.361788 0.076 Uiso 1 1 calc R U . . .
C133 C 0.5550(3) 0.7070(5) 0.43162(19) 0.0706(16) Uani 1 1 d . . . . .
H13B H 0.511969 0.743413 0.426123 0.085 Uiso 1 1 calc R U . . .
C134 C 0.5950(3) 0.6750(5) 0.47712(18) 0.0569(14) Uani 1 1 d . . . . .
H13C H 0.581667 0.693773 0.503755 0.068 Uiso 1 1 calc R U . . .
C135 C 0.6530(3) 0.6171(7) 0.4837(2) 0.079(2) Uani 1 1 d . . . . .
H13D H 0.679006 0.588725 0.514791 0.095 Uiso 1 1 calc R U . . .
C136 C 0.6759(3) 0.5978(6) 0.44576(19) 0.0676(17) Uani 1 1 d . . . . .
H13E H 0.718527 0.559574 0.451859 0.081 Uiso 1 1 calc R U . . .
C140 C 0.5400(2) 0.4095(4) 0.34084(15) 0.0279(9) Uani 1 1 d . . . . .
C141 C 0.6356(2) 0.5221(3) 0.32565(15) 0.0249(9) Uani 1 1 d . . . . .
C142 C 0.6640(2) 0.6102(3) 0.35980(15) 0.0266(9) Uani 1 1 d . . . . .
C143 C 0.7158(2) 0.6780(4) 0.35388(17) 0.0370(10) Uani 1 1 d . . . . .
H14A H 0.736163 0.737923 0.376428 0.044 Uiso 1 1 calc R U . . .
C144 C 0.7382(2) 0.6597(4) 0.31588(18) 0.0395(11) Uani 1 1 d . . . . .
H14B H 0.773336 0.707473 0.312205 0.047 Uiso 1 1 calc R U . . .
C145 C 0.7096(2) 0.5722(4) 0.28324(16) 0.0333(10) Uani 1 1 d . . . . .
H14C H 0.725314 0.560918 0.257107 0.040 Uiso 1 1 calc R U . . .
C146 C 0.6582(2) 0.4996(4) 0.28743(15) 0.0276(9) Uani 1 1 d . . . . .
C151 C 0.6314(2) 0.4030(4) 0.25261(16) 0.0307(10) Uani 1 1 d . . . . .
C152 C 0.6226(2) 0.2908(4) 0.26793(16) 0.0336(10) Uani 1 1 d . . . . .
H15A H 0.631684 0.275476 0.301056 0.040 Uiso 1 1 calc R U . . .
C153 C 0.6004(2) 0.2022(4) 0.23414(19) 0.0450(12) Uani 1 1 d . . . . .
H15B H 0.593310 0.126106 0.244143 0.054 Uiso 1 1 calc R U . . .
C154 C 0.5885(2) 0.2239(5) 0.18605(19) 0.0536(15) Uani 1 1 d . . . . .
H15C H 0.573679 0.162563 0.163229 0.064 Uiso 1 1 calc R U . . .
C155 C 0.5980(2) 0.3340(5) 0.17115(17) 0.0491(13) Uani 1 1 d . . . . .
H15D H 0.590490 0.348332 0.138163 0.059 Uiso 1 1 calc R U . . .
C156 C 0.6182(2) 0.4229(4) 0.20378(16) 0.0398(11) Uani 1 1 d . . . . .
H15E H 0.623337 0.499171 0.193072 0.048 Uiso 1 1 calc R U . . .
C1 C 1.0718(3) 0.5173(5) 0.0505(2) 0.0525(14) Uani 1 1 d . . . . .
H1A H 1.068660 0.546694 0.018793 0.079 Uiso 1 1 calc R U . . .
H1B H 1.033178 0.465080 0.047055 0.079 Uiso 1 1 calc R U . . .
H1C H 1.114932 0.474561 0.064865 0.079 Uiso 1 1 calc R U . . .
C2 C 1.0699(2) 0.6188(4) 0.08274(15) 0.0342(10) Uani 1 1 d . . . . .
C3 C 1.0145(2) 0.6222(4) 0.09885(16) 0.0346(10) Uani 1 1 d . . . . .
H3A H 0.985860 0.555262 0.091942 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9955(2) 0.7118(4) 0.12397(15) 0.0291(10) Uani 1 1 d . . . . .
C5 C 0.9257(2) 0.7005(4) 0.12879(16) 0.0336(10) Uani 1 1 d . . . . .
H5A H 0.928883 0.723419 0.161331 0.050 Uiso 1 1 calc R U . . .
H5B H 0.910107 0.619539 0.122933 0.050 Uiso 1 1 calc R U . . .
H5C H 0.892915 0.751337 0.105242 0.050 Uiso 1 1 calc R U . . .
C11 C 1.1703(2) 0.6932(4) 0.07199(16) 0.0328(10) Uani 1 1 d . . . . .
C12 C 1.1588(3) 0.7497(5) 0.02815(17) 0.0483(13) Uani 1 1 d . . . . .
C13 C 1.2109(3) 0.7491(5) 0.0091(2) 0.0642(16) Uani 1 1 d . . . . .
H13F H 1.204011 0.787577 -0.020534 0.077 Uiso 1 1 calc R U . . .
C14 C 1.2721(3) 0.6941(5) 0.0322(2) 0.0575(15) Uani 1 1 d . . . . .
H14D H 1.306837 0.693540 0.018336 0.069 Uiso 1 1 calc R U . . .
C15 C 1.2829(2) 0.6401(5) 0.07536(19) 0.0471(13) Uani 1 1 d . . . . .
H15F H 1.325435 0.602305 0.091296 0.057 Uiso 1 1 calc R U . . .
C16 C 1.2331(2) 0.6397(4) 0.09607(16) 0.0361(11) Uani 1 1 d . . . . .
C17 C 1.0914(3) 0.8109(6) 0.0030(2) 0.081(2) Uani 1 1 d . . . . .
H17J H 1.053498 0.756404 -0.001146 0.122 Uiso 1 1 calc R U . . .
H17K H 1.089978 0.838372 -0.028622 0.122 Uiso 1 1 calc R U . . .
H17L H 1.086944 0.877402 0.022370 0.122 Uiso 1 1 calc R U . . .
C18 C 1.2450(3) 0.5805(5) 0.14387(19) 0.0555(15) Uani 1 1 d . . . . .
H18F H 1.292894 0.555568 0.157738 0.083 Uiso 1 1 calc R U . . .
H18G H 1.214894 0.512486 0.139004 0.083 Uiso 1 1 calc R U . . .
H18H H 1.234826 0.635255 0.165841 0.083 Uiso 1 1 calc R U . . .
C21 C 1.0072(2) 0.8911(4) 0.16480(15) 0.0298(10) Uani 1 1 d . . . . .
C22 C 1.0169(2) 0.8822(4) 0.21393(16) 0.0362(11) Uani 1 1 d . . . . .
C23 C 0.9903(2) 0.9695(5) 0.23473(18) 0.0440(13) Uani 1 1 d . . . . .
H23A H 0.996441 0.964302 0.267932 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9556(2) 1.0626(5) 0.2088(2) 0.0491(14) Uani 1 1 d . . . . .
H24A H 0.937116 1.120385 0.223665 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9475(2) 1.0721(4) 0.1605(2) 0.0466(13) Uani 1 1 d . . . . .
H25A H 0.924068 1.137560 0.142673 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9731(2) 0.9874(4) 0.13752(18) 0.0356(11) Uani 1 1 d . . . . .
C27 C 1.0539(2) 0.7787(5) 0.24274(16) 0.0498(13) Uani 1 1 d . . . . .
H27A H 1.064115 0.793725 0.277068 0.075 Uiso 1 1 calc R U . . .
H27B H 1.096710 0.765831 0.236777 0.075 Uiso 1 1 calc R U . . .
H27C H 1.024791 0.709424 0.233106 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9652(3) 0.9986(4) 0.08576(17) 0.0446(12) Uani 1 1 d . . . . .
H28A H 0.937569 1.067617 0.072090 0.067 Uiso 1 1 calc R U . . .
H28B H 0.942322 0.929035 0.068270 0.067 Uiso 1 1 calc R U . . .
H28C H 1.010469 1.006420 0.082917 0.067 Uiso 1 1 calc R U . . .
C31 C 1.2337(2) 1.1460(4) 0.09393(15) 0.0338(10) Uani 1 1 d D U . . .
C32 C 1.2295(5) 1.1212(14) 0.0485(3) 0.059(3) Uani 0.630(18) 1 d D U P A 1
H32A H 1.269128 1.093622 0.042972 0.071 Uiso 0.630(18) 1 calc R U P A 1
C33 C 1.1693(6) 1.1348(16) 0.0100(3) 0.067(4) Uani 0.630(18) 1 d D U P A 1
H33A H 1.167192 1.113362 -0.021423 0.081 Uiso 0.630(18) 1 calc R U P A 1
C34 C 1.1121(7) 1.1795(16) 0.0169(4) 0.050(3) Uani 0.630(18) 1 d D U P A 1
H34A H 1.071405 1.193047 -0.009842 0.060 Uiso 0.630(18) 1 calc R U P A 1
C35 C 1.1140(5) 1.2040(9) 0.0617(3) 0.047(2) Uani 0.630(18) 1 d D U P A 1
H35A H 1.073893 1.231195 0.066661 0.056 Uiso 0.630(18) 1 calc R U P A 1
C36 C 1.1740(4) 1.1898(10) 0.1007(3) 0.039(2) Uani 0.630(18) 1 d D U P A 1
H36A H 1.175283 1.209460 0.132056 0.047 Uiso 0.630(18) 1 calc R U P A 1
C32A C 1.2231(9) 1.0588(18) 0.0583(6) 0.057(5) Uani 0.370(18) 1 d D U P A 2
H32B H 1.254474 0.995843 0.063546 0.068 Uiso 0.370(18) 1 calc R U P A 2
C33A C 1.1670(10) 1.064(2) 0.0155(6) 0.064(6) Uani 0.370(18) 1 d D U P A 2
H33B H 1.160354 1.007245 -0.008865 0.077 Uiso 0.370(18) 1 calc R U P A 2
C34A C 1.1222(14) 1.154(2) 0.0094(9) 0.055(6) Uani 0.370(18) 1 d D U P A 2
H34B H 1.083127 1.159261 -0.019174 0.066 Uiso 0.370(18) 1 calc R U P A 2
C35A C 1.1333(11) 1.2341(18) 0.0442(8) 0.069(7) Uani 0.370(18) 1 d D U P A 2
H35B H 1.101070 1.295429 0.040039 0.083 Uiso 0.370(18) 1 calc R U P A 2
C36A C 1.1902(10) 1.2302(15) 0.0858(7) 0.058(6) Uani 0.370(18) 1 d D U P A 2
H36B H 1.197501 1.290884 0.108806 0.070 Uiso 0.370(18) 1 calc R U P A 2
C40 C 1.1972(2) 0.9236(4) 0.15630(15) 0.0296(9) Uani 1 1 d . . . B 1
C41 C 1.3037(2) 1.0495(4) 0.17167(15) 0.0257(9) Uani 1 1 d . . . C 1
C42 C 1.2979(2) 1.1351(4) 0.13668(15) 0.0281(9) Uani 1 1 d . . . C 1
C43 C 1.3531(2) 1.2075(4) 0.14264(16) 0.0353(10) Uani 1 1 d . . . C 1
H43A H 1.350204 1.265183 0.119053 0.042 Uiso 1 1 calc R U . C 1
C44 C 1.4127(2) 1.1976(4) 0.18242(17) 0.0354(10) Uani 1 1 d . . . C 1
H44A H 1.449837 1.249483 0.186400 0.042 Uiso 1 1 calc R U . C 1
C45 C 1.4179(2) 1.1117(4) 0.21632(16) 0.0327(10) Uani 1 1 d . . . C 1
H45A H 1.459230 1.104621 0.243199 0.039 Uiso 1 1 calc R U . C 1
C46 C 1.3642(2) 1.0358(3) 0.21192(15) 0.0255(9) Uani 1 1 d . . . C 1
C51 C 1.3730(2) 0.9419(4) 0.24810(15) 0.0271(9) Uani 1 1 d . . . C 1
C52 C 1.3570(2) 0.8263(4) 0.23418(17) 0.0336(10) Uani 1 1 d . . . C 1
H52A H 1.336514 0.807259 0.201049 0.040 Uiso 1 1 calc R U . C 1
C53 C 1.3707(2) 0.7393(4) 0.26855(19) 0.0417(11) Uani 1 1 d . . . C 1
H53A H 1.360550 0.660449 0.258934 0.050 Uiso 1 1 calc R U . C 1
C54 C 1.3988(2) 0.7663(4) 0.3160(2) 0.0480(13) Uani 1 1 d . . . C 1
H54A H 1.407644 0.706182 0.339415 0.058 Uiso 1 1 calc R U . C 1
C55 C 1.4143(2) 0.8788(5) 0.33044(17) 0.0434(12) Uani 1 1 d . . . C 1
H55A H 1.434099 0.896315 0.363760 0.052 Uiso 1 1 calc R U . C 1
C56 C 1.4014(2) 0.9676(4) 0.29692(17) 0.0351(10) Uani 1 1 d . . . C 1
H56A H 1.411962 1.045900 0.307204 0.042 Uiso 1 1 calc R U . C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C190 Cu4 N11 141.22(16) . . ?
C190 Cu4 N10 121.89(16) . . ?
N11 Cu4 N10 96.89(14) . . ?
C140 Cu3 N8 143.25(17) . . ?
C140 Cu3 N7 118.93(16) . . ?
N8 Cu3 N7 97.79(14) . . ?
C40 Cu1 N2 142.70(17) . . ?
C40 Cu1 N1 120.45(17) . . ?
N2 Cu1 N1 96.85(15) . . ?
C90 Cu2 N5 143.03(16) . . ?
C90 Cu2 N4 119.19(15) . . ?
N5 Cu2 N4 97.76(14) . . ?
C7A N10 C161 119.4(3) . . ?
C7A N10 Cu4 122.2(3) . . ?
C161 N10 Cu4 118.4(3) . . ?
C9A N11 C171 118.0(3) . . ?
C9A N11 Cu4 122.7(3) . . ?
C171 N11 Cu4 119.1(2) . . ?
C190 N12 C191 170.6(4) . . ?
C7 N4 C61 119.6(3) . . ?
C7 N4 Cu2 122.5(3) . . ?
C61 N4 Cu2 117.6(3) . . ?
C9 N5 C71 117.2(3) . . ?
C9 N5 Cu2 122.4(3) . . ?
C71 N5 Cu2 120.2(3) . . ?
C90 N6 C91 175.1(4) . . ?
C2A N7 C111 119.1(3) . . ?
C2A N7 Cu3 122.1(3) . . ?
C111 N7 Cu3 118.5(3) . . ?
C4A N8 C121 118.5(3) . . ?
C4A N8 Cu3 122.1(3) . . ?
C121 N8 Cu3 119.3(3) . . ?
C140 N9 C141 172.5(4) . . ?
C2 N1 C11 119.3(4) . . ?
C2 N1 Cu1 123.2(3) . . ?
C11 N1 Cu1 117.5(3) . . ?
C4 N2 C21 117.5(3) . . ?
C4 N2 Cu1 123.3(3) . . ?
C21 N2 Cu1 119.1(3) . . ?
C40 N3 C41 173.2(4) . . ?
N4 C7 C8 123.5(4) . . ?
N4 C7 C6 120.9(4) . . ?
C8 C7 C6 115.7(4) . . ?
C9 C8 C7 129.0(4) . . ?
N5 C9 C8 123.9(4) . . ?
N5 C9 C10 119.5(4) . . ?
C8 C9 C10 116.6(4) . . ?
C62 C61 C66 120.0(4) . . ?
C62 C61 N4 120.6(4) . . ?
C66 C61 N4 119.3(4) . . ?
C63 C62 C61 118.8(4) . . ?
C63 C62 C67 121.5(4) . . ?
C61 C62 C67 119.7(4) . . ?
C64 C63 C62 121.4(4) . . ?
C65 C64 C63 120.2(4) . . ?
C64 C65 C66 121.0(5) . . ?
C65 C66 C61 118.6(4) . . ?
C65 C66 C68 121.3(4) . . ?
C61 C66 C68 120.1(4) . . ?
C72 C71 C76 120.5(4) . . ?
C72 C71 N5 119.4(4) . . ?
C76 C71 N5 120.1(4) . . ?
C73 C72 C71 119.1(4) . . ?
C73 C72 C77 120.6(4) . . ?
C71 C72 C77 120.3(4) . . ?
C72 C73 C74 121.3(4) . . ?
C75 C74 C73 119.5(4) . . ?
C74 C75 C76 121.6(5) . . ?
C75 C76 C71 117.9(4) . . ?
C75 C76 C78 121.3(4) . . ?
C71 C76 C78 120.8(4) . . ?
C86 C81 C82 119.0(5) . . ?
C86 C81 C92 119.2(4) . . ?
C82 C81 C92 121.7(4) . . ?
C81 C82 C83 119.1(5) . . ?
C84 C83 C82 122.0(5) . . ?
C83 C84 C85 119.0(5) . . ?
C86 C85 C84 119.3(5) . . ?
C81 C86 C85 121.3(5) . . ?
N6 C90 Cu2 171.2(4) . . ?
C92 C91 C96 123.1(4) . . ?
C92 C91 N6 117.5(4) . . ?
C96 C91 N6 119.4(4) . . ?
C93 C92 C91 117.3(4) . . ?
C93 C92 C81 119.6(4) . . ?
C91 C92 C81 123.1(4) . . ?
C94 C93 C92 121.1(4) . . ?
C93 C94 C95 120.3(4) . . ?
C94 C95 C96 121.2(5) . . ?
C91 C96 C95 116.9(4) . . ?
C91 C96 C101 123.9(4) . . ?
C95 C96 C101 119.2(4) . . ?
C106 C101 C102 117.2(5) . . ?
C106 C101 C96 122.4(4) . . ?
C102 C101 C96 120.3(5) . . ?
C103 C102 C101 120.0(6) . . ?
C104 C103 C102 121.8(5) . . ?
C105 C104 C103 118.4(5) . . ?
C104 C105 C106 120.7(6) . . ?
C105 C106 C101 121.8(5) . . ?
N10 C7A C8A 123.6(4) . . ?
N10 C7A C6A 119.8(4) . . ?
C8A C7A C6A 116.6(4) . . ?
C9A C8A C7A 128.9(4) . . ?
N11 C9A C8A 124.0(4) . . ?
N11 C9A C10A 119.6(4) . . ?
C8A C9A C10A 116.4(4) . . ?
C166 C161 C162 120.7(4) . . ?
C166 C161 N10 119.3(4) . . ?
C162 C161 N10 120.0(4) . . ?
C163 C162 C161 118.0(4) . . ?
C163 C162 C167 121.8(4) . . ?
C161 C162 C167 120.2(4) . . ?
C164 C163 C162 121.9(5) . . ?
C163 C164 C165 119.5(5) . . ?
C166 C165 C164 121.0(4) . . ?
C165 C166 C161 118.9(4) . . ?
C165 C166 C168 121.2(4) . . ?
C161 C166 C168 119.8(4) . . ?
C176 C171 C172 120.5(4) . . ?
C176 C171 N11 120.0(4) . . ?
C172 C171 N11 119.4(4) . . ?
C173 C172 C171 119.3(4) . . ?
C173 C172 C177 121.0(4) . . ?
C171 C172 C177 119.7(4) . . ?
C174 C173 C172 120.8(4) . . ?
C173 C174 C175 120.1(4) . . ?
C176 C175 C174 120.6(5) . . ?
C175 C176 C171 118.7(4) . . ?
C175 C176 C178 120.2(4) . . ?
C171 C176 C178 121.0(4) . . ?
C182 C181 C186 119.2(4) . . ?
C182 C181 C192 120.0(4) . . ?
C186 C181 C192 120.7(4) . . ?
C181 C182 C183 120.7(4) . . ?
C182 C183 C184 120.1(5) . . ?
C185 C184 C183 119.2(5) . . ?
C184 C185 C186 120.9(4) . . ?
C185 C186 C181 119.9(4) . . ?
N12 C190 Cu4 174.2(4) . . ?
C196 C191 C192 123.9(4) . . ?
C196 C191 N12 116.6(4) . . ?
C192 C191 N12 119.4(4) . . ?
C191 C192 C193 115.8(4) . . ?
C191 C192 C181 125.3(4) . . ?
C193 C192 C181 118.9(4) . . ?
C194 C193 C192 122.1(4) . . ?
C193 C194 C195 120.2(4) . . ?
C194 C195 C196 120.5(4) . . ?
C191 C196 C195 117.5(4) . . ?
C191 C196 C201 123.3(4) . . ?
C195 C196 C201 119.2(4) . . ?
C206 C201 C202 118.9(4) . . ?
C206 C201 C196 121.3(4) . . ?
C202 C201 C196 119.8(4) . . ?
C203 C202 C201 119.9(5) . . ?
C204 C203 C202 120.5(5) . . ?
C205 C204 C203 119.3(5) . . ?
C204 C205 C206 120.9(5) . . ?
C201 C206 C205 120.5(5) . . ?
N7 C2A C3A 123.8(4) . . ?
N7 C2A C1A 118.9(4) . . ?
C3A C2A C1A 117.2(4) . . ?
C2A C3A C4A 128.7(4) . . ?
N8 C4A C3A 124.6(4) . . ?
N8 C4A C5A 119.3(4) . . ?
C3A C4A C5A 116.0(4) . . ?
C112 C111 C116 122.4(4) . . ?
C112 C111 N7 118.6(4) . . ?
C116 C111 N7 118.9(4) . . ?
C111 C112 C113 117.5(4) . . ?
C111 C112 C117 121.5(4) . . ?
C113 C112 C117 121.0(5) . . ?
C114 C113 C112 121.4(5) . . ?
C115 C114 C113 118.8(4) . . ?
C114 C115 C116 122.2(5) . . ?
C115 C116 C111 117.6(4) . . ?
C115 C116 C118 120.3(4) . . ?
C111 C116 C118 122.0(4) . . ?
C122 C121 C126 120.8(4) . . ?
C122 C121 N8 120.4(4) . . ?
C126 C121 N8 118.8(4) . . ?
C123 C122 C121 118.4(4) . . ?
C123 C122 C127 121.3(4) . . ?
C121 C122 C127 120.3(4) . . ?
C124 C123 C122 121.5(5) . . ?
C125 C124 C123 119.3(5) . . ?
C124 C125 C126 121.1(5) . . ?
C125 C126 C121 118.8(4) . . ?
C125 C126 C128 120.5(4) . . ?
C121 C126 C128 120.6(4) . . ?
C136 C131 C132 117.0(4) . . ?
C136 C131 C142 122.0(4) . . ?
C132 C131 C142 121.0(4) . . ?
C131 C132 C133 120.8(5) . . ?
C134 C133 C132 119.9(5) . . ?
C135 C134 C133 119.2(5) . . ?
C134 C135 C136 120.9(5) . . ?
C131 C136 C135 122.0(5) . . ?
N9 C140 Cu3 171.9(4) . . ?
N9 C141 C146 120.5(4) . . ?
N9 C141 C142 116.8(4) . . ?
C146 C141 C142 122.7(4) . . ?
C143 C142 C141 117.5(4) . . ?
C143 C142 C131 120.9(4) . . ?
C141 C142 C131 121.6(4) . . ?
C144 C143 C142 121.2(4) . . ?
C145 C144 C143 119.9(4) . . ?
C144 C145 C146 122.0(4) . . ?
C145 C146 C141 116.7(4) . . ?
C145 C146 C151 119.8(4) . . ?
C141 C146 C151 123.4(4) . . ?
C156 C151 C152 119.2(4) . . ?
C156 C151 C146 119.3(4) . . ?
C152 C151 C146 121.4(4) . . ?
C153 C152 C151 119.2(4) . . ?
C154 C153 C152 120.5(5) . . ?
C155 C154 C153 120.2(5) . . ?
C156 C155 C154 120.1(5) . . ?
C155 C156 C151 120.8(5) . . ?
N1 C2 C3 123.6(4) . . ?
N1 C2 C1 120.0(4) . . ?
C3 C2 C1 116.4(4) . . ?
C2 C3 C4 128.4(4) . . ?
N2 C4 C3 123.6(4) . . ?
N2 C4 C5 120.0(4) . . ?
C3 C4 C5 116.4(4) . . ?
C16 C11 C12 120.4(4) . . ?
C16 C11 N1 120.1(4) . . ?
C12 C11 N1 119.4(4) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 C17 121.6(5) . . ?
C11 C12 C17 120.2(4) . . ?
C14 C13 C12 121.4(5) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 C16 121.0(5) . . ?
C15 C16 C11 119.2(4) . . ?
C15 C16 C18 121.2(5) . . ?
C11 C16 C18 119.6(4) . . ?
C22 C21 C26 121.0(4) . . ?
C22 C21 N2 119.9(4) . . ?
C26 C21 N2 119.1(4) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 121.3(4) . . ?
C21 C22 C27 120.3(4) . . ?
C24 C23 C22 121.9(5) . . ?
C23 C24 C25 119.5(5) . . ?
C24 C25 C26 121.4(5) . . ?
C25 C26 C21 117.9(5) . . ?
C25 C26 C28 121.3(5) . . ?
C21 C26 C28 120.8(4) . . ?
C36A C31 C32A 118.3(10) . . ?
C32 C31 C36 117.5(6) . . ?
C32 C31 C42 123.8(6) . . ?
C36 C31 C42 118.6(5) . . ?
C31 C32 C33 121.7(8) . . ?
C34 C33 C32 120.1(9) . . ?
C35 C34 C33 119.9(9) . . ?
C34 C35 C36 120.4(8) . . ?
C35 C36 C31 120.3(7) . . ?
C33A C32A C31 120.6(12) . . ?
C34A C33A C32A 118.4(14) . . ?
C35A C34A C33A 119.5(17) . . ?
C34A C35A C36A 121.8(15) . . ?
C31 C36A C35A 121.3(13) . . ?
N3 C40 Cu1 172.7(4) . . ?
N3 C41 C42 118.0(4) . . ?
N3 C41 C46 120.4(4) . . ?
C42 C41 C46 121.7(4) . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 C31 121.2(4) . . ?
C41 C42 C31 120.5(4) . . ?
C42 C43 C44 121.2(4) . . ?
C45 C44 C43 119.7(4) . . ?
C44 C45 C46 121.5(4) . . ?
C45 C46 C41 117.5(4) . . ?
C45 C46 C51 119.7(4) . . ?
C41 C46 C51 122.8(4) . . ?
C56 C51 C52 118.7(4) . . ?
C56 C51 C46 119.9(4) . . ?
C52 C51 C46 121.3(4) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 120.1(5) . . ?
C53 C54 C55 120.7(5) . . ?
C54 C55 C56 120.5(5) . . ?
C55 C56 C51 119.8(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
Cu4 C190 1.818(4) . ?
Cu4 N11 1.934(3) . ?
Cu4 N10 1.962(3) . ?
Cu3 C140 1.825(4) . ?
Cu3 N8 1.926(3) . ?
Cu3 N7 1.954(3) . ?
Cu1 C40 1.814(4) . ?
Cu1 N2 1.925(3) . ?
Cu1 N1 1.943(4) . ?
Cu2 C90 1.815(4) . ?
Cu2 N5 1.923(3) . ?
Cu2 N4 1.959(3) . ?
N10 C7A 1.319(5) . ?
N10 C161 1.418(5) . ?
N11 C9A 1.331(5) . ?
N11 C171 1.430(5) . ?
N12 C190 1.161(5) . ?
N12 C191 1.415(5) . ?
N4 C7 1.318(5) . ?
N4 C61 1.417(5) . ?
N5 C9 1.337(5) . ?
N5 C71 1.431(5) . ?
N6 C90 1.158(5) . ?
N6 C91 1.410(5) . ?
N7 C2A 1.330(5) . ?
N7 C111 1.447(5) . ?
N8 C4A 1.327(5) . ?
N8 C121 1.429(5) . ?
N9 C140 1.156(5) . ?
N9 C141 1.393(5) . ?
N1 C2 1.324(5) . ?
N1 C11 1.436(5) . ?
N2 C4 1.327(5) . ?
N2 C21 1.428(5) . ?
N3 C40 1.165(5) . ?
N3 C41 1.391(5) . ?
C6 C7 1.506(6) . ?
C7 C8 1.407(6) . ?
C8 C9 1.403(6) . ?
C9 C10 1.515(5) . ?
C61 C62 1.399(6) . ?
C61 C66 1.410(6) . ?
C62 C63 1.398(6) . ?
C62 C67 1.500(6) . ?
C63 C64 1.367(7) . ?
C64 C65 1.367(7) . ?
C65 C66 1.405(6) . ?
C66 C68 1.501(6) . ?
C71 C72 1.398(6) . ?
C71 C76 1.406(6) . ?
C72 C73 1.377(6) . ?
C72 C77 1.509(6) . ?
C73 C74 1.377(7) . ?
C74 C75 1.373(7) . ?
C75 C76 1.392(6) . ?
C76 C78 1.499(6) . ?
C81 C86 1.371(6) . ?
C81 C82 1.385(6) . ?
C81 C92 1.478(6) . ?
C82 C83 1.402(7) . ?
C83 C84 1.337(8) . ?
C84 C85 1.403(8) . ?
C85 C86 1.387(7) . ?
C91 C92 1.393(6) . ?
C91 C96 1.395(6) . ?
C92 C93 1.392(6) . ?
C93 C94 1.373(7) . ?
C94 C95 1.376(7) . ?
C95 C96 1.396(6) . ?
C96 C101 1.475(6) . ?
C101 C106 1.389(7) . ?
C101 C102 1.400(7) . ?
C102 C103 1.392(9) . ?
C103 C104 1.375(9) . ?
C104 C105 1.371(8) . ?
C105 C106 1.386(7) . ?
C6A C7A 1.517(6) . ?
C7A C8A 1.407(6) . ?
C8A C9A 1.393(6) . ?
C9A C10A 1.511(5) . ?
C161 C166 1.399(6) . ?
C161 C162 1.402(6) . ?
C162 C163 1.390(7) . ?
C162 C167 1.496(6) . ?
C163 C164 1.367(7) . ?
C164 C165 1.383(7) . ?
C165 C166 1.382(6) . ?
C166 C168 1.513(6) . ?
C171 C176 1.394(6) . ?
C171 C172 1.397(6) . ?
C172 C173 1.385(6) . ?
C172 C177 1.515(6) . ?
C173 C174 1.368(7) . ?
C174 C175 1.389(7) . ?
C175 C176 1.389(6) . ?
C176 C178 1.509(6) . ?
C181 C182 1.377(6) . ?
C181 C186 1.406(6) . ?
C181 C192 1.484(6) . ?
C182 C183 1.383(6) . ?
C183 C184 1.403(7) . ?
C184 C185 1.375(7) . ?
C185 C186 1.382(7) . ?
C191 C196 1.388(6) . ?
C191 C192 1.394(6) . ?
C192 C193 1.404(6) . ?
C193 C194 1.374(6) . ?
C194 C195 1.382(6) . ?
C195 C196 1.400(6) . ?
C196 C201 1.484(6) . ?
C201 C206 1.356(6) . ?
C201 C202 1.401(6) . ?
C202 C203 1.382(7) . ?
C203 C204 1.380(7) . ?
C204 C205 1.351(7) . ?
C205 C206 1.399(7) . ?
C1A C2A 1.524(6) . ?
C2A C3A 1.393(6) . ?
C3A C4A 1.402(6) . ?
C4A C5A 1.514(5) . ?
C111 C112 1.390(6) . ?
C111 C116 1.391(6) . ?
C112 C113 1.392(6) . ?
C112 C117 1.500(7) . ?
C113 C114 1.389(7) . ?
C114 C115 1.373(7) . ?
C115 C116 1.383(6) . ?
C116 C118 1.491(6) . ?
C121 C122 1.399(6) . ?
C121 C126 1.399(6) . ?
C122 C123 1.391(7) . ?
C122 C127 1.492(7) . ?
C123 C124 1.384(7) . ?
C124 C125 1.381(7) . ?
C125 C126 1.390(6) . ?
C126 C128 1.505(6) . ?
C131 C136 1.346(6) . ?
C131 C132 1.386(6) . ?
C131 C142 1.488(6) . ?
C132 C133 1.392(6) . ?
C133 C134 1.366(7) . ?
C134 C135 1.331(8) . ?
C135 C136 1.384(8) . ?
C141 C146 1.397(6) . ?
C141 C142 1.408(6) . ?
C142 C143 1.390(6) . ?
C143 C144 1.379(6) . ?
C144 C145 1.378(6) . ?
C145 C146 1.396(6) . ?
C146 C151 1.485(6) . ?
C151 C156 1.396(6) . ?
C151 C152 1.399(6) . ?
C152 C153 1.390(6) . ?
C153 C154 1.383(7) . ?
C154 C155 1.377(8) . ?
C155 C156 1.367(7) . ?
C1 C2 1.517(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.406(6) . ?
C4 C5 1.516(6) . ?
C11 C16 1.394(6) . ?
C11 C12 1.398(6) . ?
C12 C13 1.387(7) . ?
C12 C17 1.513(7) . ?
C13 C14 1.372(7) . ?
C14 C15 1.368(7) . ?
C15 C16 1.379(6) . ?
C16 C18 1.513(7) . ?
C21 C22 1.404(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.389(7) . ?
C22 C27 1.508(7) . ?
C23 C24 1.367(8) . ?
C24 C25 1.387(7) . ?
C25 C26 1.396(7) . ?
C26 C28 1.492(7) . ?
C31 C36A 1.289(12) . ?
C31 C32 1.350(9) . ?
C31 C32A 1.417(13) . ?
C31 C36 1.418(8) . ?
C31 C42 1.491(6) . ?
C32 C33 1.380(11) . ?
C33 C34 1.376(13) . ?
C34 C35 1.346(12) . ?
C35 C36 1.383(9) . ?
C32A C33A 1.394(15) . ?
C33A C34A 1.355(16) . ?
C34A C35A 1.342(16) . ?
C35A C36A 1.381(15) . ?
C41 C42 1.403(6) . ?
C41 C46 1.409(6) . ?
C42 C43 1.379(6) . ?
C43 C44 1.387(6) . ?
C44 C45 1.385(6) . ?
C45 C46 1.389(6) . ?
C46 C51 1.487(6) . ?
C51 C56 1.391(6) . ?
C51 C52 1.395(6) . ?
C52 C53 1.384(6) . ?
C53 C54 1.358(7) . ?
C54 C55 1.363(7) . ?
C55 C56 1.384(6) . ?
