#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:05:58 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000540.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_8000540
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                91.6370(10)
_cell_angle_beta                 101.5450(10)
_cell_angle_gamma                103.5130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.27020(10)
_cell_length_b                   13.11950(10)
_cell_length_c                   15.86280(10)
_cell_measurement_reflns_used    28414
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.8360
_cell_measurement_theta_min      2.8460
_cell_volume                     2029.76(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_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            39677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.025
_diffrn_reflns_theta_min         2.852
_exptl_absorpt_coefficient_mu    26.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42390
_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    2.236
_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         0.550
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+1.2208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7513
_reflns_number_total             8171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_004.cif
_cod_data_source_block           1-200k
_cod_database_code               8000540
_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 0.56092(5) 0.93140(4) 0.37884(4) 0.03610(12) Uani 1 1 d . . . . .
Cu2 Cu 0.70397(5) 0.83417(4) 0.30985(3) 0.03627(12) Uani 1 1 d . . . . .
Cu3 Cu 0.44564(6) 0.75491(4) 0.20553(3) 0.03946(13) Uani 1 1 d . . . . .
Cu4 Cu 0.48042(6) 0.72212(4) 0.05144(3) 0.04080(13) Uani 1 1 d . . . . .
I1 I 0.48139(2) 0.72738(2) 0.36931(2) 0.03001(6) Uani 1 1 d . . . . .
I2 I 0.81416(2) 1.01438(2) 0.40465(2) 0.03379(6) Uani 1 1 d . . . . .
I3 I 0.65123(2) 0.88314(2) 0.14275(2) 0.03264(6) Uani 1 1 d . . . . .
I4 I 0.40757(3) 0.55806(2) 0.12501(2) 0.04095(7) Uani 1 1 d . . . . .
C1 C 0.2027(3) 0.0293(2) -0.6439(2) 0.0298(7) Uani 1 1 d . . . . .
H1A H 0.1059 0.0183 -0.6568 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2747(3) -0.0438(2) -0.6490(2) 0.0311(7) Uani 1 1 d . . . . .
H2A H 0.2355 -0.1161 -0.6668 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4232(3) 0.1021(2) -0.6047(2) 0.0325(7) Uani 1 1 d . . . . .
H3A H 0.5075 0.1530 -0.5849 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2729(3) 0.2233(2) -0.5991(2) 0.0259(6) Uani 1 1 d . . . . .
C5 C 0.1683(4) 0.2297(3) -0.5587(2) 0.0347(8) Uani 1 1 d . . . . .
H5A H 0.1111 0.1679 -0.5439 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1477(4) 0.3280(3) -0.5399(2) 0.0362(8) Uani 1 1 d . . . . .
H6A H 0.0747 0.3337 -0.5129 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2321(3) 0.4166(2) -0.5602(2) 0.0275(7) Uani 1 1 d . . . . .
C8 C 0.3348(4) 0.4104(3) -0.6010(3) 0.0462(10) Uani 1 1 d . . . . .
H8A H 0.3919 0.4724 -0.6156 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3554(4) 0.3122(3) -0.6211(3) 0.0488(11) Uani 1 1 d . . . . .
H9A H 0.4265 0.3068 -0.6500 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2456(3) 0.5585(2) -0.4591(2) 0.0264(6) Uani 1 1 d . . . . .
C11 C 0.2172(4) 0.6555(3) -0.4456(2) 0.0350(8) Uani 1 1 d . . . . .
H11A H 0.1743 0.6872 -0.4930 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2508(4) 0.7060(3) -0.3638(2) 0.0334(8) Uani 1 1 d . . . . .
H12A H 0.2282 0.7711 -0.3545 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3176(3) 0.6614(2) -0.2953(2) 0.0255(6) Uani 1 1 d . . . . .
C14 C 0.3486(3) 0.5657(2) -0.3089(2) 0.0282(7) Uani 1 1 d . . . . .
H14A H 0.3953 0.5356 -0.2620 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3115(3) 0.5134(2) -0.3908(2) 0.0288(7) Uani 1 1 d . . . . .
H15A H 0.3314 0.4473 -0.3998 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3956(4) 0.6746(3) -0.1356(2) 0.0330(7) Uani 1 1 d . . . . .
H16A H 0.4022 0.6038 -0.1309 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4009(4) 0.8363(3) -0.1042(2) 0.0366(8) Uani 1 1 d . . . . .
H17A H 0.4125 0.9010 -0.0718 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3593(4) 0.8194(3) -0.1911(2) 0.0364(8) Uani 1 1 d . . . . .
H18A H 0.3369 0.8691 -0.2305 0.044 Uiso 1 1 calc R U . . .
C19 C 1.0764(4) -0.1564(3) 0.1329(2) 0.0368(8) Uani 1 1 d . . . . .
H19A H 0.9794 -0.1694 0.1229 0.044 Uiso 1 1 calc R U . . .
C20 C 1.1526(4) -0.2277(3) 0.1494(2) 0.0370(8) Uani 1 1 d . . . . .
H20A H 1.1167 -0.3009 0.1520 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2942(3) -0.0791(3) 0.1516(2) 0.0308(7) Uani 1 1 d . . . . .
H21A H 1.3768 -0.0262 0.1565 0.037 Uiso 1 1 calc R U . . .
C22 C 1.1345(3) 0.0381(3) 0.1177(2) 0.0307(7) Uani 1 1 d . . . . .
C23 C 1.2176(4) 0.1127(3) 0.0794(3) 0.0403(8) Uani 1 1 d . . . . .
H23A H 1.2973 0.0991 0.0643 0.048 Uiso 1 1 calc R U . . .
C24 C 1.1836(4) 0.2078(3) 0.0629(3) 0.0426(9) Uani 1 1 d . . . . .
H24A H 1.2414 0.2605 0.0381 0.051 Uiso 1 1 calc R U . . .
C25 C 1.0660(4) 0.2251(3) 0.0828(2) 0.0387(8) Uani 1 1 d . . . . .
C26 C 0.9843(4) 0.1512(3) 0.1216(3) 0.0481(10) Uani 1 1 d . . . . .
H26A H 0.9037 0.1643 0.1356 0.058 Uiso 1 1 calc R U . . .
C27 C 1.0197(4) 0.0577(3) 0.1402(3) 0.0419(9) Uani 1 1 d . . . . .
H27A H 0.9648 0.0071 0.1685 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9940(4) 0.3822(3) 0.1105(2) 0.0346(8) Uani 1 1 d . . . . .
C29 C 1.0473(5) 0.3938(3) 0.1981(2) 0.0460(10) Uani 1 1 d . . . . .
H29A H 1.1018 0.3491 0.2240 0.055 Uiso 1 1 calc R U . . .
C30 C 1.0201(4) 0.4719(3) 0.2479(2) 0.0406(9) Uani 1 1 d . . . . .
H30A H 1.0546 0.4799 0.3085 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9432(3) 0.5377(2) 0.2093(2) 0.0257(6) Uani 1 1 d . . . . .
C32 C 0.8863(3) 0.5234(2) 0.1219(2) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.8313 0.5678 0.0959 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9102(4) 0.4438(3) 0.0726(2) 0.0318(7) Uani 1 1 d . . . . .
H33A H 0.8691 0.4317 0.0128 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8175(3) 0.6660(2) 0.2498(2) 0.0285(7) Uani 1 1 d . . . . .
H34A H 0.7362 0.6408 0.2067 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9666(3) 0.7573(3) 0.3562(2) 0.0305(7) Uani 1 1 d . . . . .
H35A H 1.0095 0.8092 0.4026 0.037 Uiso 1 1 calc R U . . .
C36 C 1.0235(3) 0.6823(3) 0.3287(2) 0.0316(7) Uani 1 1 d . . . . .
H36A H 1.1119 0.6721 0.3517 0.038 Uiso 1 1 calc R U . . .
N1 N 0.4128(3) 0.0016(2) -0.62476(19) 0.0325(6) Uani 1 1 d . . . . .
N2 N 0.2984(3) 0.12303(19) -0.61617(17) 0.0266(6) Uani 1 1 d . . . . .
N3 N 0.3560(3) 0.7157(2) -0.21096(17) 0.0282(6) Uani 1 1 d . . . . .
N4 N 0.4239(3) 0.7449(2) -0.06985(18) 0.0345(6) Uani 1 1 d . . . . .
N5 N 1.2884(3) -0.1793(2) 0.16174(18) 0.0306(6) Uani 1 1 d . . . . .
N6 N 1.1678(3) -0.0613(2) 0.13346(18) 0.0293(6) Uani 1 1 d . . . . .
N7 N 0.9269(3) 0.62376(19) 0.26072(17) 0.0258(5) Uani 1 1 d . . . . .
N8 N 0.8374(3) 0.7466(2) 0.30640(18) 0.0291(6) Uani 1 1 d . . . . .
O1 O 0.2088(3) 0.51572(17) -0.54342(14) 0.0338(5) Uani 1 1 d . . . . .
O2 O 1.0275(3) 0.3151(2) 0.05407(16) 0.0489(7) 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 127.80(8) 1_566 . ?
N1 Cu1 Cu2 153.29(9) 1_566 . ?
I2 Cu1 Cu2 63.135(17) . . ?
N1 Cu1 I1 113.85(8) 1_566 . ?
I2 Cu1 I1 118.10(2) . . ?
Cu2 Cu1 I1 64.550(17) . . ?
N8 Cu2 Cu1 156.31(8) . . ?
N8 Cu2 I2 112.87(8) . . ?
Cu1 Cu2 I2 58.137(16) . . ?
N8 Cu2 I3 101.18(8) . . ?
Cu1 Cu2 I3 102.44(2) . . ?
I2 Cu2 I3 106.415(19) . . ?
N8 Cu2 I1 111.45(8) . . ?
Cu1 Cu2 I1 58.883(17) . . ?
I2 Cu2 I1 109.124(19) . . ?
I3 Cu2 I1 115.62(2) . . ?
N8 Cu2 Cu3 115.29(8) . . ?
Cu1 Cu2 Cu3 78.68(2) . . ?
I2 Cu2 Cu3 131.61(2) . . ?
I3 Cu2 Cu3 59.958(16) . . ?
I1 Cu2 Cu3 56.148(16) . . ?
N5 Cu3 Cu4 91.90(8) 1_465 . ?
N5 Cu3 I1 113.63(8) 1_465 . ?
Cu4 Cu3 I1 153.53(3) . . ?
N5 Cu3 I3 100.67(8) 1_465 . ?
Cu4 Cu3 I3 58.100(18) . . ?
I1 Cu3 I3 119.77(2) . . ?
N5 Cu3 I4 112.11(8) 1_465 . ?
Cu4 Cu3 I4 55.997(17) . . ?
I1 Cu3 I4 105.100(19) . . ?
I3 Cu3 I4 105.470(19) . . ?
N5 Cu3 Cu2 132.64(8) 1_465 . ?
Cu4 Cu3 Cu2 106.98(3) . . ?
I1 Cu3 Cu2 61.244(17) . . ?
I3 Cu3 Cu2 59.047(17) . . ?
I4 Cu3 Cu2 114.49(2) . . ?
N4 Cu4 I4 127.49(9) . . ?
N4 Cu4 Cu3 145.40(9) . . ?
I4 Cu4 Cu3 65.575(19) . . ?
N4 Cu4 I3 114.11(9) . . ?
I4 Cu4 I3 118.39(2) . . ?
Cu3 Cu4 I3 64.247(18) . . ?
Cu3 I1 Cu1 80.904(18) . . ?
Cu3 I1 Cu2 62.608(18) . . ?
Cu1 I1 Cu2 56.567(16) . . ?
Cu1 I2 Cu2 58.728(16) . . ?
Cu4 I3 Cu2 108.229(17) . . ?
Cu4 I3 Cu3 57.653(18) . . ?
Cu2 I3 Cu3 60.995(17) . . ?
Cu4 I4 Cu3 58.427(17) . . ?
C2 C1 N2 106.1(3) . . ?
C2 C1 H1A 127.0 . . ?
N2 C1 H1A 127.0 . . ?
C1 C2 N1 110.2(3) . . ?
C1 C2 H2A 124.9 . . ?
N1 C2 H2A 124.9 . . ?
N1 C3 N2 111.2(3) . . ?
N1 C3 H3A 124.4 . . ?
N2 C3 H3A 124.4 . . ?
C9 C4 C5 120.8(3) . . ?
C9 C4 N2 119.6(3) . . ?
C5 C4 N2 119.5(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 O1 118.7(3) . . ?
C6 C7 O1 120.1(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C4 C9 C8 119.8(3) . . ?
C4 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
O1 C10 C15 124.4(3) . . ?
O1 C10 C11 115.5(3) . . ?
C15 C10 C11 120.0(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 N3 119.5(3) . . ?
C14 C13 N3 120.5(3) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 119.5(3) . . ?
C10 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
N4 C16 N3 111.4(3) . . ?
N4 C16 H16A 124.3 . . ?
N3 C16 H16A 124.3 . . ?
C18 C17 N4 109.6(3) . . ?
C18 C17 H17A 125.2 . . ?
N4 C17 H17A 125.2 . . ?
C17 C18 N3 106.1(3) . . ?
C17 C18 H18A 126.9 . . ?
N3 C18 H18A 126.9 . . ?
C20 C19 N6 106.0(3) . . ?
C20 C19 H19A 127.0 . . ?
N6 C19 H19A 127.0 . . ?
C19 C20 N5 110.1(3) . . ?
C19 C20 H20A 124.9 . . ?
N5 C20 H20A 124.9 . . ?
N5 C21 N6 111.3(3) . . ?
N5 C21 H21A 124.3 . . ?
N6 C21 H21A 124.3 . . ?
C27 C22 C23 120.5(3) . . ?
C27 C22 N6 119.8(3) . . ?
C23 C22 N6 119.7(3) . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 O2 122.1(4) . . ?
C24 C25 O2 116.8(4) . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C22 C27 C26 119.8(4) . . ?
C22 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C29 C28 C33 121.1(3) . . ?
C29 C28 O2 123.3(3) . . ?
C33 C28 O2 115.5(3) . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 N7 119.0(3) . . ?
C32 C31 N7 120.3(3) . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C28 C33 C32 119.7(3) . . ?
C28 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
N8 C34 N7 111.5(3) . . ?
N8 C34 H34A 124.3 . . ?
N7 C34 H34A 124.3 . . ?
C36 C35 N8 109.6(3) . . ?
C36 C35 H35A 125.2 . . ?
N8 C35 H35A 125.2 . . ?
C35 C36 N7 106.2(3) . . ?
C35 C36 H36A 126.9 . . ?
N7 C36 H36A 126.9 . . ?
C3 N1 C2 105.6(3) . . ?
C3 N1 Cu1 127.7(2) . 1_544 ?
C2 N1 Cu1 126.8(2) . 1_544 ?
C3 N2 C1 107.0(3) . . ?
C3 N2 C4 125.6(3) . . ?
C1 N2 C4 127.4(3) . . ?
C16 N3 C18 107.0(3) . . ?
C16 N3 C13 126.4(3) . . ?
C18 N3 C13 126.6(3) . . ?
C16 N4 C17 106.0(3) . . ?
C16 N4 Cu4 126.5(2) . . ?
C17 N4 Cu4 127.5(2) . . ?
C21 N5 C20 105.7(3) . . ?
C21 N5 Cu3 127.6(2) . 1_645 ?
C20 N5 Cu3 126.0(2) . 1_645 ?
C21 N6 C19 106.8(3) . . ?
C21 N6 C22 126.8(3) . . ?
C19 N6 C22 126.4(3) . . ?
C34 N7 C36 106.9(3) . . ?
C34 N7 C31 126.9(3) . . ?
C36 N7 C31 126.2(3) . . ?
C34 N8 C35 105.9(3) . . ?
C34 N8 Cu2 124.3(2) . . ?
C35 N8 Cu2 129.7(2) . . ?
C10 O1 C7 117.8(2) . . ?
C28 O2 C25 120.1(3) . . ?
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 1.946(3) 1_566 ?
Cu1 I2 2.5184(6) . ?
Cu1 Cu2 2.5345(7) . ?
Cu1 I1 2.6000(5) . ?
Cu2 N8 1.991(3) . ?
Cu2 I2 2.6452(5) . ?
Cu2 I3 2.7234(6) . ?
Cu2 I1 2.7423(6) . ?
Cu2 Cu3 2.7773(8) . ?
Cu3 N5 2.017(3) 1_465 ?
Cu3 Cu4 2.5786(7) . ?
Cu3 I1 2.5978(6) . ?
Cu3 I3 2.7490(6) . ?
Cu3 I4 2.7557(6) . ?
Cu4 N4 1.948(3) . ?
Cu4 I4 2.5090(6) . ?
Cu4 I3 2.5912(6) . ?
C1 C2 1.350(5) . ?
C1 N2 1.380(4) . ?
C1 H1A 0.9500 . ?
C2 N1 1.375(4) . ?
C2 H2A 0.9500 . ?
C3 N1 1.322(4) . ?
C3 N2 1.351(4) . ?
C3 H3A 0.9500 . ?
C4 C9 1.370(5) . ?
C4 C5 1.373(5) . ?
C4 N2 1.429(4) . ?
C5 C6 1.389(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.367(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.359(5) . ?
C7 O1 1.404(4) . ?
C8 C9 1.392(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 O1 1.380(4) . ?
C10 C15 1.383(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(4) . ?
C13 N3 1.434(4) . ?
C14 C15 1.390(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N4 1.312(4) . ?
C16 N3 1.353(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.356(5) . ?
C17 N4 1.381(4) . ?
C17 H17A 0.9500 . ?
C18 N3 1.379(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.354(5) . ?
C19 N6 1.373(4) . ?
C19 H19A 0.9500 . ?
C20 N5 1.362(5) . ?
C20 H20A 0.9500 . ?
C21 N5 1.318(4) . ?
C21 N6 1.348(4) . ?
C21 H21A 0.9500 . ?
C22 C27 1.375(5) . ?
C22 C23 1.381(5) . ?
C22 N6 1.439(4) . ?
C23 C24 1.391(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.372(6) . ?
C25 O2 1.391(4) . ?
C26 C27 1.382(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(5) . ?
C28 C33 1.378(5) . ?
C28 O2 1.384(4) . ?
C29 C30 1.388(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(4) . ?
C31 N7 1.434(4) . ?
C32 C33 1.383(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 N8 1.319(4) . ?
C34 N7 1.349(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.359(5) . ?
C35 N8 1.375(4) . ?
C35 H35A 0.9500 . ?
C36 N7 1.380(4) . ?
C36 H36A 0.9500 . ?
N1 Cu1 1.946(3) 1_544 ?
N5 Cu3 2.017(3) 1_645 ?
