#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:04:25 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000536.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_8000536
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                91.932(2)
_cell_angle_beta                 101.499(2)
_cell_angle_gamma                103.064(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3279(4)
_cell_length_b                   13.1429(3)
_cell_length_c                   15.9454(2)
_cell_measurement_reflns_used    20338
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      75.6990
_cell_measurement_theta_min      2.8320
_cell_volume                     2059.02(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      330(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_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  0.0596
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.812
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    26.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46424
_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    2.204
_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         0.783
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0418
_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)+(0.0382P)²+7.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6122
_reflns_number_total             8242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_008.cif
_cod_data_source_block           1-330k
_cod_database_code               8000536
_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 0.56259(13) 0.93300(10) 0.37739(9) 0.0672(3) Uani 1 1 d . . . . .
Cu2 Cu 0.70781(14) 0.83670(10) 0.30912(9) 0.0702(4) Uani 1 1 d . . . . .
Cu3 Cu 0.44513(15) 0.75587(11) 0.20384(9) 0.0749(4) Uani 1 1 d . . . . .
Cu4 Cu 0.48094(16) 0.72240(11) 0.05023(8) 0.0762(4) Uani 1 1 d . . . . .
I1 I 0.48304(5) 0.72966(4) 0.36670(3) 0.05594(14) Uani 1 1 d . . . . .
I2 I 0.81374(5) 1.01591(4) 0.40377(4) 0.06262(16) Uani 1 1 d . . . . .
I3 I 0.65054(6) 0.88287(4) 0.14171(3) 0.06057(15) Uani 1 1 d . . . . .
I4 I 0.40948(7) 0.55944(4) 0.12279(4) 0.07487(19) Uani 1 1 d . . . . .
C1 C 0.2072(8) 0.0312(6) -0.6432(5) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.1130 0.0203 -0.6551 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2790(8) -0.0410(6) -0.6486(6) 0.060(2) Uani 1 1 d . . . . .
H2A H 0.2413 -0.1116 -0.6658 0.071 Uiso 1 1 calc R U . . .
C3 C 0.4241(8) 0.1044(6) -0.6059(6) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.5054 0.1545 -0.5873 0.069 Uiso 1 1 calc R U . . .
C4 C 0.2739(7) 0.2251(5) -0.5984(5) 0.0470(16) Uani 1 1 d . . . . .
C5 C 0.1695(8) 0.2318(6) -0.5596(6) 0.060(2) Uani 1 1 d . . . . .
H5A H 0.1127 0.1714 -0.5468 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1491(9) 0.3277(6) -0.5396(6) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.0781 0.3326 -0.5130 0.075 Uiso 1 1 calc R U . . .
C7 C 0.2319(8) 0.4166(6) -0.5583(5) 0.0511(18) Uani 1 1 d . . . . .
C8 C 0.3342(10) 0.4099(6) -0.5995(7) 0.074(3) Uani 1 1 d . . . . .
H8A H 0.3887 0.4700 -0.6146 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3551(9) 0.3128(6) -0.6181(7) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.4260 0.3074 -0.6446 0.091 Uiso 1 1 calc R U . . .
C10 C 0.2452(7) 0.5579(6) -0.4574(5) 0.0472(16) Uani 1 1 d . . . . .
C11 C 0.2177(9) 0.6537(6) -0.4430(5) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.1754 0.6848 -0.4888 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2513(9) 0.7039(6) -0.3626(5) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.2291 0.7676 -0.3539 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3179(7) 0.6609(5) -0.2944(5) 0.0465(16) Uani 1 1 d . . . . .
C14 C 0.3505(8) 0.5664(5) -0.3086(5) 0.0501(17) Uani 1 1 d . . . . .
H14A H 0.3983 0.5382 -0.2631 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3130(8) 0.5125(6) -0.3898(5) 0.0516(18) Uani 1 1 d . . . . .
H15A H 0.3328 0.4479 -0.3986 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3965(9) 0.6748(6) -0.1363(5) 0.058(2) Uani 1 1 d . . . . .
H16A H 0.4037 0.6059 -0.1319 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4007(9) 0.8343(6) -0.1043(5) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.4119 0.8977 -0.0727 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3598(10) 0.8172(6) -0.1906(5) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.3375 0.8655 -0.2288 0.076 Uiso 1 1 calc R U . . .
C19 C 1.0783(9) -0.1543(7) 0.1330(6) 0.068(2) Uani 1 1 d . . . . .
H19A H 0.9841 -0.1667 0.1243 0.082 Uiso 1 1 calc R U . . .
C20 C 1.1539(9) -0.2256(6) 0.1481(6) 0.064(2) Uani 1 1 d . . . . .
H20A H 1.1191 -0.2970 0.1501 0.077 Uiso 1 1 calc R U . . .
C21 C 1.2934(8) -0.0779(6) 0.1501(5) 0.0565(19) Uani 1 1 d . . . . .
H21A H 1.3733 -0.0264 0.1546 0.068 Uiso 1 1 calc R U . . .
C22 C 1.1334(8) 0.0380(6) 0.1173(5) 0.0525(18) Uani 1 1 d . . . . .
C23 C 1.2157(10) 0.1134(7) 0.0817(6) 0.072(2) Uani 1 1 d . . . . .
H23A H 1.2947 0.1006 0.0685 0.086 Uiso 1 1 calc R U . . .
C24 C 1.1831(10) 0.2086(8) 0.0651(7) 0.076(3) Uani 1 1 d . . . . .
H24A H 1.2403 0.2603 0.0422 0.091 Uiso 1 1 calc R U . . .
C25 C 1.0635(10) 0.2248(7) 0.0835(6) 0.066(2) Uani 1 1 d . . . . .
C26 C 0.9841(11) 0.1523(9) 0.1208(7) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.9055 0.1652 0.1344 0.102 Uiso 1 1 calc R U . . .
C27 C 1.0199(10) 0.0578(8) 0.1389(7) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.9661 0.0084 0.1658 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9961(9) 0.3826(7) 0.1124(6) 0.063(2) Uani 1 1 d . . . . .
C29 C 1.0492(12) 0.3953(8) 0.1986(6) 0.083(3) Uani 1 1 d . . . . .
H29A H 1.1028 0.3519 0.2240 0.100 Uiso 1 1 calc R U . . .
C30 C 1.0221(10) 0.4743(7) 0.2482(5) 0.071(3) Uani 1 1 d . . . . .
H30A H 1.0562 0.4827 0.3072 0.085 Uiso 1 1 calc R U . . .
C31 C 0.9464(7) 0.5387(5) 0.2108(5) 0.0463(16) Uani 1 1 d . . . . .
C32 C 0.8886(8) 0.5240(6) 0.1240(5) 0.0532(19) Uani 1 1 d . . . . .
H32A H 0.8340 0.5669 0.0991 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9129(9) 0.4451(7) 0.0749(5) 0.061(2) Uani 1 1 d . . . . .
H33A H 0.8735 0.4338 0.0166 0.073 Uiso 1 1 calc R U . . .
C34 C 0.8217(8) 0.6678(6) 0.2499(5) 0.0537(18) Uani 1 1 d . . . . .
H34A H 0.7436 0.6444 0.2071 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9688(8) 0.7586(7) 0.3562(5) 0.0572(19) Uani 1 1 d . . . . .
H35A H 1.0100 0.8093 0.4015 0.069 Uiso 1 1 calc R U . . .
C36 C 1.0252(8) 0.6836(6) 0.3286(5) 0.057(2) Uani 1 1 d . . . . .
H36A H 1.1117 0.6739 0.3504 0.068 Uiso 1 1 calc R U . . .
N1 N 0.4151(7) 0.0035(5) -0.6252(5) 0.0602(17) Uani 1 1 d . . . . .
N2 N 0.3003(6) 0.1243(5) -0.6167(4) 0.0471(14) Uani 1 1 d . . . . .
N3 N 0.3577(6) 0.7151(4) -0.2107(4) 0.0477(14) Uani 1 1 d . . . . .
N4 N 0.4229(7) 0.7439(5) -0.0708(4) 0.0590(17) Uani 1 1 d . . . . .
N5 N 1.2873(7) -0.1786(5) 0.1598(4) 0.0567(16) Uani 1 1 d . . . . .
N6 N 1.1671(6) -0.0609(5) 0.1329(4) 0.0536(15) Uani 1 1 d . . . . .
N7 N 0.9288(6) 0.6243(5) 0.2619(4) 0.0494(14) Uani 1 1 d . . . . .
N8 N 0.8413(6) 0.7479(5) 0.3064(4) 0.0519(15) Uani 1 1 d . . . . .
O1 O 0.2080(6) 0.5143(4) -0.5413(3) 0.0587(14) Uani 1 1 d . . . . .
O2 O 1.0270(8) 0.3144(5) 0.0559(4) 0.089(2) 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 127.5(2) 1_566 . ?
N1 Cu1 Cu2 154.0(2) 1_566 . ?
I2 Cu1 Cu2 62.85(4) . . ?
N1 Cu1 I1 113.5(2) 1_566 . ?
I2 Cu1 I1 118.67(5) . . ?
Cu2 Cu1 I1 65.18(4) . . ?
N8 Cu2 Cu1 156.0(2) . . ?
N8 Cu2 I2 113.33(19) . . ?
Cu1 Cu2 I2 58.20(4) . . ?
N8 Cu2 I3 101.90(19) . . ?
Cu1 Cu2 I3 102.08(5) . . ?
I2 Cu2 I3 107.25(5) . . ?
N8 Cu2 I1 111.24(19) . . ?
Cu1 Cu2 I1 58.48(4) . . ?
I2 Cu2 I1 109.07(5) . . ?
I3 Cu2 I1 113.93(5) . . ?
N8 Cu2 Cu3 115.43(19) . . ?
Cu1 Cu2 Cu3 77.92(5) . . ?
I2 Cu2 Cu3 131.11(5) . . ?
I3 Cu2 Cu3 59.29(4) . . ?
I1 Cu2 Cu3 55.08(4) . . ?
N5 Cu3 Cu4 91.98(19) 1_465 . ?
N5 Cu3 I1 114.06(19) 1_465 . ?
Cu4 Cu3 I1 153.12(7) . . ?
N5 Cu3 I3 101.1(2) 1_465 . ?
Cu4 Cu3 I3 58.03(5) . . ?
I1 Cu3 I3 119.06(6) . . ?
N5 Cu3 I4 111.9(2) 1_465 . ?
Cu4 Cu3 I4 55.68(5) . . ?
I1 Cu3 I4 105.45(5) . . ?
I3 Cu3 I4 105.00(5) . . ?
N5 Cu3 Cu2 132.9(2) 1_465 . ?
Cu4 Cu3 Cu2 106.46(7) . . ?
I1 Cu3 Cu2 61.08(4) . . ?
I3 Cu3 Cu2 58.47(5) . . ?
I4 Cu3 Cu2 114.28(5) . . ?
N4 Cu4 I4 126.9(2) . . ?
N4 Cu4 Cu3 145.0(2) . . ?
I4 Cu4 Cu3 65.70(5) . . ?
N4 Cu4 I3 114.7(2) . . ?
I4 Cu4 I3 118.37(5) . . ?
Cu3 Cu4 I3 64.33(5) . . ?
Cu3 I1 Cu1 81.48(5) . . ?
Cu3 I1 Cu2 63.85(5) . . ?
Cu1 I1 Cu2 56.34(4) . . ?
Cu1 I2 Cu2 58.95(4) . . ?
Cu4 I3 Cu2 109.26(4) . . ?
Cu4 I3 Cu3 57.65(5) . . ?
Cu2 I3 Cu3 62.23(4) . . ?
Cu4 I4 Cu3 58.62(4) . . ?
C2 C1 N2 106.2(7) . . ?
C2 C1 H1A 126.9 . . ?
N2 C1 H1A 126.9 . . ?
C1 C2 N1 110.5(7) . . ?
C1 C2 H2A 124.8 . . ?
N1 C2 H2A 124.8 . . ?
N1 C3 N2 111.0(7) . . ?
N1 C3 H3A 124.5 . . ?
N2 C3 H3A 124.5 . . ?
C9 C4 C5 120.2(7) . . ?
C9 C4 N2 119.7(7) . . ?
C5 C4 N2 120.1(7) . . ?
C6 C5 C4 119.5(8) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 120.5(8) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 O1 120.7(7) . . ?
C8 C7 O1 119.1(7) . . ?
C7 C8 C9 118.8(8) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C4 C9 C8 120.8(8) . . ?
C4 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C11 C10 O1 116.4(6) . . ?
C11 C10 C15 119.8(7) . . ?
O1 C10 C15 123.7(6) . . ?
C12 C11 C10 121.1(7) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 119.0(7) . . ?
C12 C13 N3 120.6(7) . . ?
C14 C13 N3 120.3(6) . . ?
C13 C14 C15 121.2(7) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C14 C15 C10 118.4(6) . . ?
C14 C15 H15A 120.8 . . ?
C10 C15 H15A 120.8 . . ?
N4 C16 N3 111.9(7) . . ?
N4 C16 H16A 124.0 . . ?
N3 C16 H16A 124.0 . . ?
C18 C17 N4 109.2(7) . . ?
C18 C17 H17A 125.4 . . ?
N4 C17 H17A 125.4 . . ?
C17 C18 N3 106.6(7) . . ?
C17 C18 H18A 126.7 . . ?
N3 C18 H18A 126.7 . . ?
C20 C19 N6 106.2(8) . . ?
C20 C19 H19A 126.9 . . ?
N6 C19 H19A 126.9 . . ?
C19 C20 N5 110.3(7) . . ?
C19 C20 H20A 124.9 . . ?
N5 C20 H20A 124.9 . . ?
N5 C21 N6 110.3(7) . . ?
N5 C21 H21A 124.9 . . ?
N6 C21 H21A 124.9 . . ?
C23 C22 C27 119.5(8) . . ?
C23 C22 N6 120.5(7) . . ?
C27 C22 N6 120.0(8) . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 118.4(9) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C26 C25 O2 122.8(9) . . ?
C26 C25 C24 120.9(8) . . ?
O2 C25 C24 116.2(9) . . ?
C25 C26 C27 120.0(9) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.1(10) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 O2 124.2(7) . . ?
C29 C28 C33 120.5(8) . . ?
O2 C28 C33 115.2(7) . . ?
C28 C29 C30 119.2(8) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 120.2(8) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 N7 119.3(7) . . ?
C32 C31 N7 119.9(6) . . ?
C33 C32 C31 119.3(6) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C28 119.9(7) . . ?
C32 C33 H33A 120.0 . . ?
C28 C33 H33A 120.0 . . ?
N8 C34 N7 111.2(7) . . ?
N8 C34 H34A 124.4 . . ?
N7 C34 H34A 124.4 . . ?
C36 C35 N8 109.1(7) . . ?
C36 C35 H35A 125.5 . . ?
N8 C35 H35A 125.5 . . ?
C35 C36 N7 106.3(7) . . ?
C35 C36 H36A 126.8 . . ?
N7 C36 H36A 126.8 . . ?
C3 N1 C2 105.1(6) . . ?
C3 N1 Cu1 128.1(5) . 1_544 ?
C2 N1 Cu1 126.8(5) . 1_544 ?
C3 N2 C1 107.2(6) . . ?
C3 N2 C4 125.1(6) . . ?
C1 N2 C4 127.6(6) . . ?
C16 N3 C18 106.5(6) . . ?
C16 N3 C13 126.8(6) . . ?
C18 N3 C13 126.7(6) . . ?
C16 N4 C17 105.8(7) . . ?
C16 N4 Cu4 127.1(6) . . ?
C17 N4 Cu4 127.1(6) . . ?
C21 N5 C20 105.9(7) . . ?
C21 N5 Cu3 126.9(6) . 1_645 ?
C20 N5 Cu3 126.4(6) . 1_645 ?
C21 N6 C19 107.3(7) . . ?
C21 N6 C22 126.1(7) . . ?
C19 N6 C22 126.6(7) . . ?
C34 N7 C36 106.9(6) . . ?
C34 N7 C31 127.1(6) . . ?
C36 N7 C31 125.8(6) . . ?
C34 N8 C35 106.5(6) . . ?
C34 N8 Cu2 123.9(5) . . ?
C35 N8 Cu2 129.5(5) . . ?
C10 O1 C7 118.2(5) . . ?
C25 O2 C28 120.2(7) . . ?
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 1.948(7) 1_566 ?
Cu1 I2 2.5197(14) . ?
Cu1 Cu2 2.5402(17) . ?
Cu1 I1 2.6014(14) . ?
Cu2 N8 2.004(6) . ?
Cu2 I2 2.6381(14) . ?
Cu2 I3 2.7361(15) . ?
Cu2 I1 2.7697(15) . ?
Cu2 Cu3 2.840(2) . ?
Cu3 N5 2.027(7) 1_465 ?
Cu3 Cu4 2.5868(19) . ?
Cu3 I1 2.5945(14) . ?
Cu3 I3 2.7599(16) . ?
Cu3 I4 2.7616(15) . ?
Cu4 N4 1.954(6) . ?
Cu4 I4 2.5026(16) . ?
Cu4 I3 2.5976(15) . ?
C1 C2 1.341(11) . ?
C1 N2 1.368(9) . ?
C1 H1A 0.9300 . ?
C2 N1 1.365(10) . ?
C2 H2A 0.9300 . ?
C3 N1 1.329(9) . ?
C3 N2 1.341(9) . ?
C3 H3A 0.9300 . ?
C4 C9 1.350(11) . ?
C4 C5 1.363(10) . ?
C4 N2 1.444(9) . ?
C5 C6 1.361(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.364(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(12) . ?
C7 O1 1.389(8) . ?
C8 C9 1.373(11) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(10) . ?
C10 O1 1.381(8) . ?
C10 C15 1.393(10) . ?
C11 C12 1.364(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(10) . ?
C13 N3 1.429(9) . ?
C14 C15 1.393(10) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4 1.303(10) . ?
C16 N3 1.341(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.352(11) . ?
C17 N4 1.366(10) . ?
C17 H17A 0.9300 . ?
C18 N3 1.363(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.348(12) . ?
C19 N6 1.357(10) . ?
C19 H19A 0.9300 . ?
C20 N5 1.349(11) . ?
C20 H20A 0.9300 . ?
C21 N5 1.327(10) . ?
C21 N6 1.349(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.369(12) . ?
C22 C27 1.362(11) . ?
C22 N6 1.437(9) . ?
C23 C24 1.388(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.385(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.346(14) . ?
C25 O2 1.376(10) . ?
C26 C27 1.397(13) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(12) . ?
C28 O2 1.381(10) . ?
C28 C33 1.386(10) . ?
C29 C30 1.395(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.353(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.382(10) . ?
C31 N7 1.433(9) . ?
C32 C33 1.375(11) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 N8 1.314(10) . ?
C34 N7 1.340(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.356(11) . ?
C35 N8 1.368(10) . ?
C35 H35A 0.9300 . ?
C36 N7 1.379(10) . ?
C36 H36A 0.9300 . ?
N1 Cu1 1.948(7) 1_544 ?
N5 Cu3 2.027(7) 1_645 ?
