#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:06:53 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000543.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_8000543
loop_
_publ_author_name
'Li, Miao'
'Cheng, Zhiqiang'
'Wang, Xiaoling'
'Yu, Zongsu'
'Zhou, Mingren'
'Miao, Huixian'
'Zhaxi, Wenjiang'
'Huang, Wei'
'Ma, Xiao'
'Chen, Qun'
'Jiang, Shenlong'
'Zhang, Qun'
'Wu, Dayu'
_publ_section_title
;
 Negative/Zero Thermal Quenching of Luminescence via Electronic
 Structural Transition in Copper-Iodide Cluster-Based Coordination
 Networks.
;
_journal_issue                   34
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              8237
_journal_page_last               8245
_journal_paper_doi               10.1021/acs.jpclett.1c02426
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C36 H28 Cu4 I4 N8 O2'
_chemical_formula_weight         1366.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                91.8510(10)
_cell_angle_beta                 101.507(2)
_cell_angle_gamma                103.186(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3155(3)
_cell_length_b                   13.1360(2)
_cell_length_c                   15.9320(2)
_cell_measurement_reflns_used    22514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.9200
_cell_measurement_theta_min      2.8360
_cell_volume                     2052.83(8)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.116
_diffrn_reflns_theta_min         2.840
_exptl_absorpt_coefficient_mu    26.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0365
_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)+(0.0300P)²+7.7472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6561
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_007.cif
_cod_data_source_block           1-300k
_cod_database_code               8000543
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56218(11) 0.93268(8) 0.37773(8) 0.0584(3) Uani 1 1 d . . . . .
Cu2 Cu 0.70692(12) 0.83600(9) 0.30926(8) 0.0608(3) Uani 1 1 d . . . . .
Cu3 Cu 0.44502(13) 0.75562(10) 0.20420(7) 0.0652(3) Uani 1 1 d . . . . .
Cu4 Cu 0.48089(14) 0.72234(10) 0.05053(7) 0.0665(3) Uani 1 1 d . . . . .
I1 I 0.48258(5) 0.72905(3) 0.36729(3) 0.04890(12) Uani 1 1 d . . . . .
I2 I 0.81383(5) 1.01552(3) 0.40398(3) 0.05482(13) Uani 1 1 d . . . . .
I3 I 0.65072(5) 0.88296(4) 0.14194(3) 0.05301(13) Uani 1 1 d . . . . .
I4 I 0.40896(6) 0.55905(4) 0.12332(3) 0.06565(16) Uani 1 1 d . . . . .
C1 C 0.2065(7) 0.0309(5) -0.6435(4) 0.0485(16) Uani 1 1 d . . . . .
H1A H 0.1122 0.0202 -0.6557 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2774(7) -0.0415(5) -0.6489(5) 0.0497(16) Uani 1 1 d . . . . .
H2A H 0.2394 -0.1121 -0.6661 0.060 Uiso 1 1 calc R U . . .
C3 C 0.4245(7) 0.1031(5) -0.6060(5) 0.0543(18) Uani 1 1 d . . . . .
H3A H 0.5065 0.1528 -0.5876 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2740(7) 0.2242(5) -0.5987(4) 0.0430(14) Uani 1 1 d . . . . .
C5 C 0.1714(7) 0.2307(5) -0.5590(5) 0.0530(17) Uani 1 1 d . . . . .
H5A H 0.1162 0.1700 -0.5450 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1486(8) 0.3278(5) -0.5392(5) 0.0578(19) Uani 1 1 d . . . . .
H6A H 0.0775 0.3325 -0.5126 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2311(7) 0.4165(5) -0.5592(4) 0.0434(15) Uani 1 1 d . . . . .
C8 C 0.3345(9) 0.4094(5) -0.5989(6) 0.067(2) Uani 1 1 d . . . . .
H8A H 0.3911 0.4700 -0.6121 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3550(9) 0.3128(6) -0.6194(6) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.4244 0.3079 -0.6475 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2460(7) 0.5586(5) -0.4577(4) 0.0419(14) Uani 1 1 d . . . . .
C11 C 0.2175(8) 0.6538(5) -0.4442(4) 0.0521(18) Uani 1 1 d . . . . .
H11A H 0.1752 0.6847 -0.4902 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2509(8) 0.7041(5) -0.3630(4) 0.0531(18) Uani 1 1 d . . . . .
H12A H 0.2274 0.7672 -0.3539 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3194(7) 0.6612(5) -0.2948(4) 0.0406(14) Uani 1 1 d . . . . .
C14 C 0.3492(7) 0.5655(5) -0.3088(4) 0.0445(15) Uani 1 1 d . . . . .
H14A H 0.3950 0.5359 -0.2633 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3113(7) 0.5133(5) -0.3901(4) 0.0435(15) Uani 1 1 d . . . . .
H15A H 0.3297 0.4482 -0.3990 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3962(8) 0.6750(5) -0.1360(4) 0.0501(17) Uani 1 1 d . . . . .
H16A H 0.4030 0.6060 -0.1315 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4014(8) 0.8355(6) -0.1052(5) 0.0591(19) Uani 1 1 d . . . . .
H17A H 0.4139 0.8993 -0.0739 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3592(8) 0.8181(5) -0.1909(5) 0.0550(18) Uani 1 1 d . . . . .
H18A H 0.3359 0.8662 -0.2291 0.066 Uiso 1 1 calc R U . . .
C19 C 1.0777(7) -0.1553(6) 0.1333(5) 0.0545(18) Uani 1 1 d . . . . .
H19A H 0.9834 -0.1679 0.1249 0.065 Uiso 1 1 calc R U . . .
C20 C 1.1530(8) -0.2261(6) 0.1483(5) 0.0583(19) Uani 1 1 d . . . . .
H20A H 1.1179 -0.2976 0.1500 0.070 Uiso 1 1 calc R U . . .
C21 C 1.2937(7) -0.0785(5) 0.1503(5) 0.0509(17) Uani 1 1 d . . . . .
H21A H 1.3738 -0.0270 0.1546 0.061 Uiso 1 1 calc R U . . .
C22 C 1.1333(7) 0.0381(5) 0.1180(4) 0.0457(15) Uani 1 1 d . . . . .
C23 C 1.2152(9) 0.1126(6) 0.0808(5) 0.063(2) Uani 1 1 d . . . . .
H23A H 1.2927 0.0988 0.0661 0.076 Uiso 1 1 calc R U . . .
C24 C 1.1835(9) 0.2089(7) 0.0647(6) 0.069(2) Uani 1 1 d . . . . .
H24A H 1.2409 0.2607 0.0419 0.083 Uiso 1 1 calc R U . . .
C25 C 1.0660(9) 0.2248(6) 0.0834(5) 0.063(2) Uani 1 1 d . . . . .
C26 C 0.9838(10) 0.1517(7) 0.1209(6) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.9050 0.1646 0.1342 0.090 Uiso 1 1 calc R U . . .
C27 C 1.0197(9) 0.0573(7) 0.1390(6) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.9654 0.0075 0.1655 0.082 Uiso 1 1 calc R U . . .
C28 C 0.9950(8) 0.3829(6) 0.1124(5) 0.0549(18) Uani 1 1 d . . . . .
C29 C 1.0482(10) 0.3949(7) 0.1987(5) 0.075(3) Uani 1 1 d . . . . .
H29A H 1.1013 0.3510 0.2239 0.089 Uiso 1 1 calc R U . . .
C30 C 1.0220(9) 0.4734(6) 0.2480(5) 0.065(2) Uani 1 1 d . . . . .
H30A H 1.0565 0.4816 0.3070 0.078 Uiso 1 1 calc R U . . .
C31 C 0.9458(7) 0.5390(5) 0.2106(4) 0.0410(14) Uani 1 1 d . . . . .
C32 C 0.8894(7) 0.5238(5) 0.1239(4) 0.0468(15) Uani 1 1 d . . . . .
H32A H 0.8358 0.5674 0.0989 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9116(7) 0.4447(6) 0.0740(5) 0.0521(17) Uani 1 1 d . . . . .
H33A H 0.8715 0.4331 0.0157 0.062 Uiso 1 1 calc R U . . .
C34 C 0.8208(7) 0.6671(5) 0.2504(5) 0.0475(16) Uani 1 1 d . . . . .
H34A H 0.7419 0.6424 0.2083 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9682(7) 0.7583(5) 0.3563(4) 0.0493(16) Uani 1 1 d . . . . .
H35A H 1.0101 0.8093 0.4014 0.059 Uiso 1 1 calc R U . . .
C36 C 1.0245(7) 0.6825(5) 0.3294(4) 0.0512(17) Uani 1 1 d . . . . .
H36A H 1.1101 0.6717 0.3523 0.061 Uiso 1 1 calc R U . . .
N1 N 0.4139(6) 0.0033(4) -0.6254(4) 0.0496(14) Uani 1 1 d . . . . .
N2 N 0.2998(5) 0.1241(4) -0.6165(3) 0.0430(12) Uani 1 1 d . . . . .
N3 N 0.3572(6) 0.7151(4) -0.2108(3) 0.0439(12) Uani 1 1 d . . . . .
N4 N 0.4234(7) 0.7444(5) -0.0705(4) 0.0550(15) Uani 1 1 d . . . . .
N5 N 1.2878(6) -0.1788(4) 0.1604(4) 0.0494(14) Uani 1 1 d . . . . .
N6 N 1.1670(6) -0.0609(4) 0.1328(4) 0.0471(13) Uani 1 1 d . . . . .
N7 N 0.9294(5) 0.6250(4) 0.2614(3) 0.0434(12) Uani 1 1 d . . . . .
N8 N 0.8400(5) 0.7482(4) 0.3067(4) 0.0452(13) Uani 1 1 d . . . . .
O1 O 0.2084(5) 0.5149(3) -0.5418(3) 0.0533(12) Uani 1 1 d . . . . .
O2 O 1.0264(7) 0.3150(4) 0.0549(3) 0.0786(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
N1 Cu1 I2 127.67(17) 1_566 . ?
N1 Cu1 Cu2 153.69(19) 1_566 . ?
I2 Cu1 Cu2 62.91(4) . . ?
N1 Cu1 I1 113.57(17) 1_566 . ?
I2 Cu1 I1 118.49(4) . . ?
Cu2 Cu1 I1 64.99(4) . . ?
N8 Cu2 Cu1 156.00(18) . . ?
N8 Cu2 I2 113.09(17) . . ?
Cu1 Cu2 I2 58.14(4) . . ?
N8 Cu2 I3 101.84(17) . . ?
Cu1 Cu2 I3 102.14(5) . . ?
I2 Cu2 I3 107.05(4) . . ?
N8 Cu2 I1 111.38(16) . . ?
Cu1 Cu2 I1 58.57(4) . . ?
I2 Cu2 I1 109.04(4) . . ?
I3 Cu2 I1 114.32(4) . . ?
N8 Cu2 Cu3 115.60(17) . . ?
Cu1 Cu2 Cu3 78.07(5) . . ?
I2 Cu2 Cu3 131.17(5) . . ?
I3 Cu2 Cu3 59.45(4) . . ?
I1 Cu2 Cu3 55.32(3) . . ?
N5 Cu3 Cu4 92.05(17) 1_465 . ?
N5 Cu3 I1 113.96(17) 1_465 . ?
Cu4 Cu3 I1 153.15(5) . . ?
N5 Cu3 I3 101.04(17) 1_465 . ?
Cu4 Cu3 I3 58.00(4) . . ?
I1 Cu3 I3 119.18(5) . . ?
N5 Cu3 I4 112.07(17) 1_465 . ?
Cu4 Cu3 I4 55.75(4) . . ?
I1 Cu3 I4 105.35(4) . . ?
I3 Cu3 I4 105.06(4) . . ?
N5 Cu3 Cu2 132.83(17) 1_465 . ?
Cu4 Cu3 Cu2 106.50(6) . . ?
I1 Cu3 Cu2 61.09(4) . . ?
I3 Cu3 Cu2 58.59(4) . . ?
I4 Cu3 Cu2 114.24(4) . . ?
N4 Cu4 I4 127.12(18) . . ?
N4 Cu4 Cu3 145.1(2) . . ?
I4 Cu4 Cu3 65.66(4) . . ?
N4 Cu4 I3 114.50(18) . . ?
I4 Cu4 I3 118.37(4) . . ?
Cu3 Cu4 I3 64.34(4) . . ?
Cu3 I1 Cu1 81.36(4) . . ?
Cu3 I1 Cu2 63.59(4) . . ?
Cu1 I1 Cu2 56.44(3) . . ?
Cu1 I2 Cu2 58.95(4) . . ?
Cu4 I3 Cu2 109.00(4) . . ?
Cu4 I3 Cu3 57.66(4) . . ?
Cu2 I3 Cu3 61.96(4) . . ?
Cu4 I4 Cu3 58.59(4) . . ?
C2 C1 N2 106.6(6) . . ?
C2 C1 H1A 126.7 . . ?
N2 C1 H1A 126.7 . . ?
C1 C2 N1 110.2(6) . . ?
C1 C2 H2A 124.9 . . ?
N1 C2 H2A 124.9 . . ?
N1 C3 N2 110.9(6) . . ?
N1 C3 H3A 124.6 . . ?
N2 C3 H3A 124.6 . . ?
C5 C4 C9 120.2(6) . . ?
C5 C4 N2 119.8(6) . . ?
C9 C4 N2 120.0(6) . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 O1 119.1(6) . . ?
C6 C7 O1 120.7(6) . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 120.2(7) . . ?
C4 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C15 120.1(6) . . ?
C11 C10 O1 115.8(5) . . ?
C15 C10 O1 124.1(5) . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 N3 120.8(5) . . ?
C12 C13 N3 120.1(6) . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 119.6(6) . . ?
C10 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
N4 C16 N3 112.1(6) . . ?
N4 C16 H16A 124.0 . . ?
N3 C16 H16A 124.0 . . ?
C18 C17 N4 109.7(6) . . ?
C18 C17 H17A 125.1 . . ?
N4 C17 H17A 125.1 . . ?
C17 C18 N3 106.5(6) . . ?
C17 C18 H18A 126.8 . . ?
N3 C18 H18A 126.8 . . ?
C20 C19 N6 106.4(6) . . ?
C20 C19 H19A 126.8 . . ?
N6 C19 H19A 126.8 . . ?
C19 C20 N5 110.5(6) . . ?
C19 C20 H20A 124.7 . . ?
N5 C20 H20A 124.7 . . ?
N5 C21 N6 110.7(6) . . ?
N5 C21 H21A 124.6 . . ?
N6 C21 H21A 124.6 . . ?
C27 C22 C23 120.0(7) . . ?
C27 C22 N6 120.3(7) . . ?
C23 C22 N6 119.7(6) . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 118.1(8) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
C24 C25 C26 121.7(7) . . ?
C24 C25 O2 116.8(8) . . ?
C26 C25 O2 121.2(8) . . ?
C25 C26 C27 119.2(8) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C22 C27 C26 120.1(8) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C33 121.4(6) . . ?
C29 C28 O2 124.2(6) . . ?
C33 C28 O2 114.2(6) . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 120.5(7) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 N7 119.6(6) . . ?
C32 C31 N7 120.6(5) . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C28 118.5(6) . . ?
C32 C33 H33A 120.7 . . ?
C28 C33 H33A 120.7 . . ?
N8 C34 N7 111.6(6) . . ?
N8 C34 H34A 124.2 . . ?
N7 C34 H34A 124.2 . . ?
C36 C35 N8 109.7(6) . . ?
C36 C35 H35A 125.2 . . ?
N8 C35 H35A 125.2 . . ?
C35 C36 N7 106.1(6) . . ?
C35 C36 H36A 126.9 . . ?
N7 C36 H36A 126.9 . . ?
C3 N1 C2 105.8(5) . . ?
C3 N1 Cu1 127.3(5) . 1_544 ?
C2 N1 Cu1 126.9(4) . 1_544 ?
C3 N2 C1 106.6(5) . . ?
C3 N2 C4 125.6(5) . . ?
C1 N2 C4 127.8(5) . . ?
C16 N3 C18 106.5(6) . . ?
C16 N3 C13 126.9(5) . . ?
C18 N3 C13 126.6(5) . . ?
C16 N4 C17 105.3(6) . . ?
C16 N4 Cu4 126.9(5) . . ?
C17 N4 Cu4 127.8(5) . . ?
C21 N5 C20 105.6(6) . . ?
C21 N5 Cu3 127.2(5) . 1_645 ?
C20 N5 Cu3 126.5(5) . 1_645 ?
C21 N6 C19 106.7(6) . . ?
C21 N6 C22 126.6(6) . . ?
C19 N6 C22 126.7(6) . . ?
C34 N7 C36 107.1(5) . . ?
C34 N7 C31 126.8(6) . . ?
C36 N7 C31 126.2(5) . . ?
C34 N8 C35 105.5(5) . . ?
C34 N8 Cu2 124.3(5) . . ?
C35 N8 Cu2 130.1(5) . . ?
C10 O1 C7 118.4(5) . . ?
C28 O2 C25 119.7(6) . . ?
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 N1 1.955(5) 1_566 ?
Cu1 I2 2.5192(12) . ?
Cu1 Cu2 2.5412(14) . ?
Cu1 I1 2.6023(11) . ?
Cu2 N8 1.989(5) . ?
Cu2 I2 2.6409(12) . ?
Cu2 I3 2.7343(13) . ?
Cu2 I1 2.7637(13) . ?
Cu2 Cu3 2.8277(18) . ?
Cu3 N5 2.021(6) 1_465 ?
Cu3 Cu4 2.5862(16) . ?
Cu3 I1 2.5964(12) . ?
Cu3 I3 2.7591(13) . ?
Cu3 I4 2.7608(13) . ?
Cu4 N4 1.953(6) . ?
Cu4 I4 2.5049(13) . ?
Cu4 I3 2.5960(13) . ?
C1 C2 1.336(9) . ?
C1 N2 1.368(8) . ?
C1 H1A 0.9300 . ?
C2 N1 1.365(8) . ?
C2 H2A 0.9300 . ?
C3 N1 1.312(8) . ?
C3 N2 1.355(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(9) . ?
C4 C9 1.361(10) . ?
C4 N2 1.431(8) . ?
C5 C6 1.386(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.364(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.363(10) . ?
C7 O1 1.395(7) . ?
C8 C9 1.374(10) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(8) . ?
C10 C15 1.380(8) . ?
C10 O1 1.384(8) . ?
C11 C12 1.375(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(8) . ?
C13 N3 1.431(8) . ?
C14 C15 1.385(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4 1.305(9) . ?
C16 N3 1.344(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.343(10) . ?
C17 N4 1.380(9) . ?
C17 H17A 0.9300 . ?
C18 N3 1.374(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.339(10) . ?
C19 N6 1.368(9) . ?
C19 H19A 0.9300 . ?
C20 N5 1.359(9) . ?
C20 H20A 0.9300 . ?
C21 N5 1.322(8) . ?
C21 N6 1.354(8) . ?
C21 H21A 0.9300 . ?
C22 C27 1.355(10) . ?
C22 C23 1.373(10) . ?
C22 N6 1.435(8) . ?
C23 C24 1.396(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.363(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.366(12) . ?
C25 O2 1.400(9) . ?
C26 C27 1.395(11) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(10) . ?
C28 C33 1.383(9) . ?
C28 O2 1.392(8) . ?
C29 C30 1.382(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.368(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.376(9) . ?
C31 N7 1.430(8) . ?
C32 C33 1.376(9) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 N8 1.323(8) . ?
C34 N7 1.343(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.360(9) . ?
C35 N8 1.373(8) . ?
C35 H35A 0.9300 . ?
C36 N7 1.375(9) . ?
C36 H36A 0.9300 . ?
N1 Cu1 1.955(5) 1_544 ?
N5 Cu3 2.021(6) 1_645 ?
