#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:05:38 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000539.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_8000539
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                91.989(3)
_cell_angle_beta                 101.507(4)
_cell_angle_gamma                102.945(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3370(6)
_cell_length_b                   13.1443(6)
_cell_length_c                   15.9625(3)
_cell_measurement_reflns_used    16332
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      74.9160
_cell_measurement_theta_min      2.8210
_cell_volume                     2064.09(16)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.879
_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  0.1509
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       13
_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            32652
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         88.191
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    26.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49787
_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    2.199
_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         1.308
_refine_diff_density_min         -3.062
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1014P)²+16.2031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5109
_reflns_number_total             8290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_009.cif
_cod_data_source_block           1-350k
_cod_database_code               8000539
_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 0.5624(2) 0.93350(19) 0.37726(17) 0.0800(7) Uani 1 1 d . . . . .
Cu2 Cu 0.7087(3) 0.8371(2) 0.30897(17) 0.0834(7) Uani 1 1 d . . . . .
Cu3 Cu 0.4452(3) 0.7558(2) 0.20357(16) 0.0888(8) Uani 1 1 d . . . . .
Cu4 Cu 0.4810(3) 0.7224(2) 0.05019(15) 0.0905(8) Uani 1 1 d . . . . .
I1 I 0.48342(10) 0.73027(7) 0.36634(6) 0.0685(3) Uani 1 1 d . . . . .
I2 I 0.81383(10) 1.01609(8) 0.40357(7) 0.0755(3) Uani 1 1 d . . . . .
I3 I 0.65044(11) 0.88283(8) 0.14159(6) 0.0731(3) Uani 1 1 d . . . . .
I4 I 0.40959(13) 0.55975(8) 0.12242(7) 0.0877(4) Uani 1 1 d . . . . .
C1 C 0.2114(15) 0.0318(12) -0.6435(10) 0.070(4) Uani 1 1 d . . . . .
H1A H 0.1171 0.0198 -0.6561 0.085 Uiso 1 1 calc R U . . .
C2 C 0.2808(18) -0.0399(11) -0.6490(11) 0.076(4) Uani 1 1 d . . . . .
H2A H 0.2424 -0.1101 -0.6672 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4275(16) 0.1039(11) -0.6064(10) 0.070(4) Uani 1 1 d . . . . .
H3A H 0.5097 0.1533 -0.5893 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2738(13) 0.2244(11) -0.5990(8) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.1732(17) 0.2302(13) -0.5584(11) 0.076(4) Uani 1 1 d . . . . .
H5A H 0.1199 0.1694 -0.5438 0.092 Uiso 1 1 calc R U . . .
C6 C 0.1487(19) 0.3273(13) -0.5383(10) 0.078(4) Uani 1 1 d . . . . .
H6A H 0.0777 0.3318 -0.5117 0.094 Uiso 1 1 calc R U . . .
C7 C 0.2313(15) 0.4160(11) -0.5586(9) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.3351(19) 0.4096(12) -0.5996(12) 0.083(5) Uani 1 1 d . . . . .
H8A H 0.3908 0.4696 -0.6136 0.099 Uiso 1 1 calc R U . . .
C9 C 0.3536(19) 0.3132(12) -0.6189(14) 0.089(5) Uani 1 1 d . . . . .
H9A H 0.4230 0.3078 -0.6467 0.107 Uiso 1 1 calc R U . . .
C10 C 0.2440(16) 0.5591(12) -0.4579(9) 0.066(4) Uani 1 1 d . . . . .
C11 C 0.2172(19) 0.6550(12) -0.4430(10) 0.079(5) Uani 1 1 d . . . . .
H11A H 0.1767 0.6870 -0.4888 0.095 Uiso 1 1 calc R U . . .
C12 C 0.2487(17) 0.7038(11) -0.3628(9) 0.068(4) Uani 1 1 d . . . . .
H12A H 0.2233 0.7661 -0.3535 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3190(14) 0.6610(10) -0.2941(8) 0.059(3) Uani 1 1 d . . . . .
C14 C 0.3499(16) 0.5655(11) -0.3077(9) 0.064(4) Uani 1 1 d . . . . .
H14A H 0.3947 0.5358 -0.2620 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3144(16) 0.5142(11) -0.3887(9) 0.066(4) Uani 1 1 d . . . . .
H15A H 0.3364 0.4505 -0.3979 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3958(17) 0.6759(11) -0.1346(9) 0.066(4) Uani 1 1 d . . . . .
H16A H 0.4020 0.6069 -0.1289 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4024(18) 0.8351(12) -0.1040(10) 0.075(4) Uani 1 1 d . . . . .
H17A H 0.4172 0.8993 -0.0729 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3584(18) 0.8163(13) -0.1905(10) 0.077(4) Uani 1 1 d . . . . .
H18A H 0.3326 0.8636 -0.2286 0.093 Uiso 1 1 calc R U . . .
C19 C 1.0814(18) -0.1560(15) 0.1322(12) 0.091(6) Uani 1 1 d . . . . .
H19A H 0.9872 -0.1697 0.1224 0.110 Uiso 1 1 calc R U . . .
C20 C 1.1573(19) -0.2283(14) 0.1490(12) 0.086(5) Uani 1 1 d . . . . .
H20A H 1.1242 -0.2995 0.1527 0.103 Uiso 1 1 calc R U . . .
C21 C 1.2941(16) -0.0779(12) 0.1502(10) 0.070(4) Uani 1 1 d . . . . .
H21A H 1.3739 -0.0263 0.1554 0.084 Uiso 1 1 calc R U . . .
C22 C 1.1317(15) 0.0369(12) 0.1177(9) 0.065(3) Uani 1 1 d . . . . .
C23 C 1.2142(18) 0.1139(15) 0.0817(11) 0.085(5) Uani 1 1 d . . . . .
H23A H 1.2930 0.1012 0.0683 0.102 Uiso 1 1 calc R U . . .
C24 C 1.182(2) 0.2088(15) 0.0653(12) 0.093(6) Uani 1 1 d . . . . .
H24A H 1.2390 0.2605 0.0426 0.112 Uiso 1 1 calc R U . . .
C25 C 1.064(2) 0.2245(13) 0.0835(10) 0.077(4) Uani 1 1 d . . . . .
C26 C 0.985(2) 0.1544(17) 0.1192(14) 0.100(6) Uani 1 1 d . . . . .
H26A H 0.9057 0.1682 0.1311 0.120 Uiso 1 1 calc R U . . .
C27 C 1.0185(18) 0.0579(18) 0.1399(13) 0.098(6) Uani 1 1 d . . . . .
H27A H 0.9648 0.0101 0.1679 0.118 Uiso 1 1 calc R U . . .
C28 C 0.9960(17) 0.3828(12) 0.1125(10) 0.072(4) Uani 1 1 d . . . . .
C29 C 1.050(2) 0.3953(15) 0.1987(11) 0.099(7) Uani 1 1 d . . . . .
H29A H 1.1033 0.3515 0.2241 0.119 Uiso 1 1 calc R U . . .
C30 C 1.025(2) 0.4745(13) 0.2470(10) 0.084(5) Uani 1 1 d . . . . .
H30A H 1.0615 0.4838 0.3056 0.101 Uiso 1 1 calc R U . . .
C31 C 0.9468(14) 0.5396(10) 0.2116(9) 0.058(3) Uani 1 1 d . . . . .
C32 C 0.8875(15) 0.5236(12) 0.1257(10) 0.068(4) Uani 1 1 d . . . . .
H32A H 0.8326 0.5666 0.1011 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9094(18) 0.4441(13) 0.0760(9) 0.074(4) Uani 1 1 d . . . . .
H33A H 0.8665 0.4313 0.0184 0.089 Uiso 1 1 calc R U . . .
C34 C 0.8212(16) 0.6666(11) 0.2504(10) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.7417 0.6412 0.2093 0.083 Uiso 1 1 calc R U . . .
C35 C 0.9678(16) 0.7599(12) 0.3574(10) 0.070(4) Uani 1 1 d . . . . .
H35A H 1.0080 0.8103 0.4030 0.084 Uiso 1 1 calc R U . . .
C36 C 1.0237(16) 0.6828(12) 0.3290(9) 0.069(4) Uani 1 1 d . . . . .
H36A H 1.1093 0.6721 0.3517 0.082 Uiso 1 1 calc R U . . .
N1 N 0.4152(14) 0.0027(9) -0.6246(9) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.2989(12) 0.1261(8) -0.6165(7) 0.058(3) Uani 1 1 d . . . . .
N3 N 0.3594(12) 0.7140(8) -0.2108(7) 0.058(3) Uani 1 1 d . . . . .
N4 N 0.4211(15) 0.7446(10) -0.0705(8) 0.075(4) Uani 1 1 d . . . . .
N5 N 1.2881(14) -0.1784(10) 0.1592(8) 0.073(3) Uani 1 1 d . . . . .
N6 N 1.1663(12) -0.0604(9) 0.1323(8) 0.064(3) Uani 1 1 d . . . . .
N7 N 0.9313(11) 0.6255(8) 0.2619(7) 0.057(3) Uani 1 1 d . . . . .
N8 N 0.8429(13) 0.7480(10) 0.3061(8) 0.067(3) Uani 1 1 d . . . . .
O1 O 0.2081(13) 0.5148(8) -0.5406(6) 0.079(3) Uani 1 1 d . . . . .
O2 O 1.0275(17) 0.3147(11) 0.0560(7) 0.103(4) 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 128.0(4) 1_566 . ?
N1 Cu1 Cu2 154.4(4) 1_566 . ?
I2 Cu1 Cu2 62.60(9) . . ?
N1 Cu1 I1 113.2(4) 1_566 . ?
I2 Cu1 I1 118.53(10) . . ?
Cu2 Cu1 I1 65.21(9) . . ?
N8 Cu2 Cu1 156.2(4) . . ?
N8 Cu2 I2 113.4(4) . . ?
Cu1 Cu2 I2 58.24(8) . . ?
N8 Cu2 I3 101.9(4) . . ?
Cu1 Cu2 I3 101.94(10) . . ?
I2 Cu2 I3 107.36(10) . . ?
N8 Cu2 I1 111.5(4) . . ?
Cu1 Cu2 I1 58.29(8) . . ?
I2 Cu2 I1 108.97(10) . . ?
I3 Cu2 I1 113.61(9) . . ?
N8 Cu2 Cu3 115.4(4) . . ?
Cu1 Cu2 Cu3 77.76(10) . . ?
I2 Cu2 Cu3 131.06(11) . . ?
I3 Cu2 Cu3 59.20(8) . . ?
I1 Cu2 Cu3 54.87(8) . . ?
N5 Cu3 Cu4 91.7(4) 1_465 . ?
N5 Cu3 I1 114.3(4) 1_465 . ?
Cu4 Cu3 I1 153.24(14) . . ?
N5 Cu3 I4 111.8(4) 1_465 . ?
Cu4 Cu3 I4 55.67(9) . . ?
I1 Cu3 I4 105.70(9) . . ?
N5 Cu3 I3 100.9(4) 1_465 . ?
Cu4 Cu3 I3 58.03(9) . . ?
I1 Cu3 I3 118.90(11) . . ?
I4 Cu3 I3 105.03(10) . . ?
N5 Cu3 Cu2 132.8(4) 1_465 . ?
Cu4 Cu3 Cu2 106.36(13) . . ?
I1 Cu3 Cu2 61.07(8) . . ?
I4 Cu3 Cu2 114.38(11) . . ?
I3 Cu3 Cu2 58.33(9) . . ?
N4 Cu4 I4 126.9(4) . . ?
N4 Cu4 Cu3 144.4(5) . . ?
I4 Cu4 Cu3 65.66(9) . . ?
N4 Cu4 I3 114.7(4) . . ?
I4 Cu4 I3 118.46(10) . . ?
Cu3 Cu4 I3 64.41(9) . . ?
Cu3 I1 Cu1 81.73(9) . . ?
Cu3 I1 Cu2 64.06(9) . . ?
Cu1 I1 Cu2 56.50(8) . . ?
Cu1 I2 Cu2 59.16(8) . . ?
Cu4 I3 Cu2 109.39(8) . . ?
Cu4 I3 Cu3 57.56(9) . . ?
Cu2 I3 Cu3 62.46(8) . . ?
Cu4 I4 Cu3 58.67(8) . . ?
C2 C1 N2 109.4(14) . . ?
C2 C1 H1A 125.3 . . ?
N2 C1 H1A 125.3 . . ?
C1 C2 N1 110.5(13) . . ?
C1 C2 H2A 124.8 . . ?
N1 C2 H2A 124.8 . . ?
N1 C3 N2 110.3(12) . . ?
N1 C3 H3A 124.8 . . ?
N2 C3 H3A 124.8 . . ?
C5 C4 C9 120.1(15) . . ?
C5 C4 N2 119.1(13) . . ?
C9 C4 N2 120.8(14) . . ?
C4 C5 C6 120.1(15) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 118.7(15) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 C8 120.9(15) . . ?
C6 C7 O1 120.2(14) . . ?
C8 C7 O1 118.8(13) . . ?
C9 C8 C7 118.1(15) . . ?
C9 C8 H8A 120.9 . . ?
C7 C8 H8A 120.9 . . ?
C4 C9 C8 122.1(16) . . ?
C4 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C11 C10 O1 117.6(13) . . ?
C11 C10 C15 118.9(14) . . ?
O1 C10 C15 123.4(14) . . ?
C12 C11 C10 121.3(14) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 120.4(13) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 119.4(12) . . ?
C12 C13 N3 121.1(13) . . ?
C14 C13 N3 119.4(12) . . ?
C15 C14 C13 120.2(13) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 119.6(14) . . ?
C14 C15 H15A 120.2 . . ?
C10 C15 H15A 120.2 . . ?
N4 C16 N3 113.2(12) . . ?
N4 C16 H16A 123.4 . . ?
N3 C16 H16A 123.4 . . ?
N4 C17 C18 108.7(14) . . ?
N4 C17 H17A 125.6 . . ?
C18 C17 H17A 125.6 . . ?
C17 C18 N3 106.9(14) . . ?
C17 C18 H18A 126.5 . . ?
N3 C18 H18A 126.5 . . ?
N6 C19 C20 108.8(16) . . ?
N6 C19 H19A 125.6 . . ?
C20 C19 H19A 125.6 . . ?
N5 C20 C19 107.7(15) . . ?
N5 C20 H20A 126.2 . . ?
C19 C20 H20A 126.2 . . ?
N5 C21 N6 110.4(13) . . ?
N5 C21 H21A 124.8 . . ?
N6 C21 H21A 124.8 . . ?
C23 C22 C27 118.6(16) . . ?
C23 C22 N6 120.2(14) . . ?
C27 C22 N6 121.1(15) . . ?
C22 C23 C24 121.5(17) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C25 C24 C23 118.1(17) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
C26 C25 C24 121.9(17) . . ?
C26 C25 O2 122.2(19) . . ?
C24 C25 O2 115.8(17) . . ?
C25 C26 C27 121.2(19) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C22 C27 C26 118.4(18) . . ?
C22 C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
C29 C28 O2 123.5(13) . . ?
C29 C28 C33 120.5(15) . . ?
O2 C28 C33 115.9(13) . . ?
C30 C29 C28 118.3(14) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C29 C30 C31 122.1(15) . . ?
C29 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C32 119.3(14) . . ?
C30 C31 N7 120.6(13) . . ?
C32 C31 N7 120.1(12) . . ?
C33 C32 C31 120.0(13) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C28 119.6(14) . . ?
C32 C33 H33A 120.2 . . ?
C28 C33 H33A 120.2 . . ?
N8 C34 N7 110.0(13) . . ?
N8 C34 H34A 125.0 . . ?
N7 C34 H34A 125.0 . . ?
N8 C35 C36 106.9(13) . . ?
N8 C35 H35A 126.5 . . ?
C36 C35 H35A 126.5 . . ?
N7 C36 C35 107.6(13) . . ?
N7 C36 H36A 126.2 . . ?
C35 C36 H36A 126.2 . . ?
C3 N1 C2 106.0(13) . . ?
C3 N1 Cu1 126.3(11) . 1_544 ?
C2 N1 Cu1 127.6(10) . 1_544 ?
C1 N2 C3 103.8(12) . . ?
C1 N2 C4 130.5(13) . . ?
C3 N2 C4 125.7(11) . . ?
C16 N3 C18 104.7(12) . . ?
C16 N3 C13 129.2(11) . . ?
C18 N3 C13 125.9(11) . . ?
C16 N4 C17 106.3(12) . . ?
C16 N4 Cu4 126.2(10) . . ?
C17 N4 Cu4 127.5(11) . . ?
C21 N5 C20 108.1(14) . . ?
C21 N5 Cu3 127.0(11) . 1_645 ?
C20 N5 Cu3 123.9(12) . 1_645 ?
C19 N6 C21 105.0(14) . . ?
C19 N6 C22 128.2(14) . . ?
C21 N6 C22 126.8(12) . . ?
C34 N7 C36 107.0(12) . . ?
C34 N7 C31 125.9(12) . . ?
C36 N7 C31 127.1(12) . . ?
C34 N8 C35 108.5(13) . . ?
C34 N8 Cu2 123.5(11) . . ?
C35 N8 Cu2 128.0(11) . . ?
C10 O1 C7 119.5(11) . . ?
C28 O2 C25 120.4(13) . . ?
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 1.936(14) 1_566 ?
Cu1 I2 2.525(3) . ?
Cu1 Cu2 2.550(4) . ?
Cu1 I1 2.601(3) . ?
Cu2 N8 2.011(12) . ?
Cu2 I2 2.637(3) . ?
Cu2 I3 2.738(3) . ?
Cu2 I1 2.776(3) . ?
Cu2 Cu3 2.852(4) . ?
Cu3 N5 2.024(14) 1_465 ?
Cu3 Cu4 2.586(4) . ?
Cu3 I1 2.594(3) . ?
Cu3 I4 2.758(3) . ?
Cu3 I3 2.763(3) . ?
Cu4 N4 1.956(12) . ?
Cu4 I4 2.500(3) . ?
Cu4 I3 2.599(3) . ?
C1 C2 1.32(2) . ?
C1 N2 1.358(17) . ?
C1 H1A 0.9300 . ?
C2 N1 1.35(2) . ?
C2 H2A 0.9300 . ?
C3 N1 1.324(19) . ?
C3 N2 1.40(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.34(2) . ?
C4 C9 1.36(2) . ?
C4 N2 1.404(17) . ?
C5 C6 1.39(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.37(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.38(2) . ?
C7 O1 1.404(17) . ?
C8 C9 1.36(2) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.37(2) . ?
C10 O1 1.368(17) . ?
C10 C15 1.420(19) . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.398(18) . ?
C12 H12A 0.9300 . ?
C13 C14 1.38(2) . ?
C13 N3 1.419(17) . ?
C14 C15 1.38(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4 1.286(18) . ?
C16 N3 1.347(16) . ?
C16 H16A 0.9300 . ?
C17 N4 1.357(19) . ?
C17 C18 1.36(2) . ?
C17 H17A 0.9300 . ?
C18 N3 1.375(19) . ?
C18 H18A 0.9300 . ?
C19 N6 1.36(2) . ?
C19 C20 1.36(3) . ?
C19 H19A 0.9300 . ?
C20 N5 1.34(2) . ?
C20 H20A 0.9300 . ?
C21 N5 1.323(19) . ?
C21 N6 1.367(19) . ?
C21 H21A 0.9300 . ?
C22 C23 1.39(2) . ?
C22 C27 1.37(2) . ?
C22 N6 1.418(19) . ?
C23 C24 1.38(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.37(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.31(3) . ?
C25 O2 1.381(19) . ?
C26 C27 1.42(3) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.37(2) . ?
C28 O2 1.383(19) . ?
C28 C33 1.39(2) . ?
C29 C30 1.38(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.363(19) . ?
C30 H30A 0.9300 . ?
C31 C32 1.374(19) . ?
C31 N7 1.420(17) . ?
C32 C33 1.38(2) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 N8 1.316(19) . ?
C34 N7 1.350(19) . ?
C34 H34A 0.9300 . ?
C35 N8 1.357(19) . ?
C35 C36 1.38(2) . ?
C35 H35A 0.9300 . ?
C36 N7 1.357(18) . ?
C36 H36A 0.9300 . ?
N1 Cu1 1.936(14) 1_544 ?
N5 Cu3 2.024(14) 1_645 ?
