#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:06:35 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000542.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_8000542
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                91.7160(10)
_cell_angle_beta                 101.5770(10)
_cell_angle_gamma                103.3690(10)
_cell_formula_units_Z            2
_cell_length_a                   10.29090(10)
_cell_length_b                   13.13010(10)
_cell_length_c                   15.8935(2)
_cell_measurement_reflns_used    26554
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      75.9540
_cell_measurement_theta_min      2.8340
_cell_volume                     2040.26(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_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            39891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.136
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    26.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46347
_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    2.224
_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         0.458
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+1.4515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7365
_reflns_number_total             8204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_005.cif
_cod_data_source_block           1-250k
_cod_database_code               8000542
_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 0.56156(6) 0.93201(4) 0.37828(4) 0.04585(14) Uani 1 1 d . . . . .
Cu2 Cu 0.70526(6) 0.83492(4) 0.30957(4) 0.04704(14) Uani 1 1 d . . . . .
Cu3 Cu 0.44528(7) 0.75532(5) 0.20484(4) 0.05050(15) Uani 1 1 d . . . . .
Cu4 Cu 0.48059(7) 0.72218(5) 0.05096(4) 0.05204(15) Uani 1 1 d . . . . .
I1 I 0.48193(2) 0.72813(2) 0.36831(2) 0.03818(6) Uani 1 1 d . . . . .
I2 I 0.81399(2) 1.01491(2) 0.40432(2) 0.04318(7) Uani 1 1 d . . . . .
I3 I 0.65100(2) 0.88299(2) 0.14234(2) 0.04160(7) Uani 1 1 d . . . . .
I4 I 0.40824(3) 0.55852(2) 0.12414(2) 0.05217(8) Uani 1 1 d . . . . .
C1 C 0.2042(4) 0.0301(3) -0.6437(2) 0.0384(8) Uani 1 1 d . . . . .
H1A H 0.1086 0.0194 -0.6562 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2761(4) -0.0433(3) -0.6488(3) 0.0401(8) Uani 1 1 d . . . . .
H2A H 0.2376 -0.1148 -0.6662 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4236(4) 0.1025(3) -0.6052(3) 0.0408(8) Uani 1 1 d . . . . .
H3A H 0.5067 0.1528 -0.5859 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2727(3) 0.2236(2) -0.5991(2) 0.0322(7) Uani 1 1 d . . . . .
C5 C 0.1694(4) 0.2301(3) -0.5590(3) 0.0414(8) Uani 1 1 d . . . . .
H5A H 0.1129 0.1690 -0.5445 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1483(4) 0.3281(3) -0.5397(3) 0.0444(9) Uani 1 1 d . . . . .
H6A H 0.0763 0.3334 -0.5129 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2319(4) 0.4164(3) -0.5596(2) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.3345(5) 0.4101(3) -0.6002(3) 0.0558(11) Uani 1 1 d . . . . .
H8A H 0.3907 0.4714 -0.6145 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3557(5) 0.3123(3) -0.6203(3) 0.0568(12) Uani 1 1 d . . . . .
H9A H 0.4264 0.3070 -0.6483 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2460(3) 0.5583(3) -0.4587(2) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.2171(4) 0.6550(3) -0.4448(2) 0.0437(9) Uani 1 1 d . . . . .
H11A H 0.1742 0.6864 -0.4914 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2507(4) 0.7048(3) -0.3638(2) 0.0421(9) Uani 1 1 d . . . . .
H12A H 0.2279 0.7690 -0.3548 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3181(3) 0.6613(2) -0.2950(2) 0.0311(7) Uani 1 1 d . . . . .
C14 C 0.3490(4) 0.5656(3) -0.3090(2) 0.0346(7) Uani 1 1 d . . . . .
H14A H 0.3959 0.5360 -0.2628 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3116(4) 0.5135(3) -0.3900(2) 0.0360(8) Uani 1 1 d . . . . .
H15A H 0.3306 0.4478 -0.3986 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3960(4) 0.6745(3) -0.1358(2) 0.0410(8) Uani 1 1 d . . . . .
H16A H 0.4030 0.6047 -0.1311 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4008(4) 0.8354(3) -0.1044(3) 0.0452(9) Uani 1 1 d . . . . .
H17A H 0.4123 0.8994 -0.0724 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3591(4) 0.8187(3) -0.1909(3) 0.0456(9) Uani 1 1 d . . . . .
H18A H 0.3367 0.8678 -0.2296 0.055 Uiso 1 1 calc R U . . .
C19 C 1.0768(4) -0.1560(3) 0.1331(3) 0.0467(9) Uani 1 1 d . . . . .
H19A H 0.9811 -0.1689 0.1240 0.056 Uiso 1 1 calc R U . . .
C20 C 1.1530(4) -0.2271(3) 0.1489(3) 0.0468(9) Uani 1 1 d . . . . .
H20A H 1.1176 -0.2995 0.1512 0.056 Uiso 1 1 calc R U . . .
C21 C 1.2936(4) -0.0791(3) 0.1511(3) 0.0400(8) Uani 1 1 d . . . . .
H21A H 1.3750 -0.0269 0.1558 0.048 Uiso 1 1 calc R U . . .
C22 C 1.1339(4) 0.0381(3) 0.1182(2) 0.0378(8) Uani 1 1 d . . . . .
C23 C 1.2164(4) 0.1124(3) 0.0800(3) 0.0511(10) Uani 1 1 d . . . . .
H23A H 1.2949 0.0987 0.0650 0.061 Uiso 1 1 calc R U . . .
C24 C 1.1831(5) 0.2082(3) 0.0638(3) 0.0540(11) Uani 1 1 d . . . . .
H24A H 1.2407 0.2604 0.0399 0.065 Uiso 1 1 calc R U . . .
C25 C 1.0654(5) 0.2252(3) 0.0830(3) 0.0485(10) Uani 1 1 d . . . . .
C26 C 0.9841(5) 0.1513(4) 0.1210(3) 0.0584(11) Uani 1 1 d . . . . .
H26A H 0.9042 0.1641 0.1345 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0193(4) 0.0580(3) 0.1395(3) 0.0546(11) Uani 1 1 d . . . . .
H27A H 0.9644 0.0080 0.1669 0.066 Uiso 1 1 calc R U . . .
C28 C 0.9946(4) 0.3821(3) 0.1112(2) 0.0431(9) Uani 1 1 d . . . . .
C29 C 1.0475(5) 0.3945(3) 0.1981(3) 0.0572(12) Uani 1 1 d . . . . .
H29A H 1.1016 0.3504 0.2238 0.069 Uiso 1 1 calc R U . . .
C30 C 1.0209(5) 0.4724(3) 0.2477(3) 0.0516(11) Uani 1 1 d . . . . .
H30A H 1.0558 0.4807 0.3075 0.062 Uiso 1 1 calc R U . . .
C31 C 0.9435(3) 0.5380(3) 0.2098(2) 0.0325(7) Uani 1 1 d . . . . .
C32 C 0.8874(4) 0.5237(3) 0.1230(2) 0.0362(8) Uani 1 1 d . . . . .
H32A H 0.8331 0.5676 0.0973 0.043 Uiso 1 1 calc R U . . .
C33 C 0.9114(4) 0.4441(3) 0.0736(2) 0.0398(8) Uani 1 1 d . . . . .
H33A H 0.8709 0.4324 0.0145 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8190(4) 0.6670(3) 0.2502(2) 0.0361(8) Uani 1 1 d . . . . .
H34A H 0.7390 0.6425 0.2074 0.043 Uiso 1 1 calc R U . . .
C35 C 0.9671(4) 0.7576(3) 0.3561(2) 0.0392(8) Uani 1 1 d . . . . .
H35A H 1.0097 0.8089 0.4020 0.047 Uiso 1 1 calc R U . . .
C36 C 1.0234(4) 0.6828(3) 0.3290(2) 0.0405(8) Uani 1 1 d . . . . .
H36A H 1.1107 0.6727 0.3518 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4135(3) 0.0023(2) -0.6250(2) 0.0401(7) Uani 1 1 d . . . . .
N2 N 0.2991(3) 0.1234(2) -0.61640(19) 0.0338(6) Uani 1 1 d . . . . .
N3 N 0.3559(3) 0.7152(2) -0.21103(18) 0.0340(6) Uani 1 1 d . . . . .
N4 N 0.4239(3) 0.7447(2) -0.0703(2) 0.0428(7) Uani 1 1 d . . . . .
N5 N 1.2883(3) -0.1791(2) 0.1610(2) 0.0397(7) Uani 1 1 d . . . . .
N6 N 1.1670(3) -0.0610(2) 0.1330(2) 0.0372(7) Uani 1 1 d . . . . .
N7 N 0.9276(3) 0.6242(2) 0.26114(18) 0.0328(6) Uani 1 1 d . . . . .
N8 N 0.8386(3) 0.7472(2) 0.3067(2) 0.0374(7) Uani 1 1 d . . . . .
O1 O 0.2087(3) 0.51529(19) -0.54275(16) 0.0431(6) Uani 1 1 d . . . . .
O2 O 1.0271(4) 0.3150(2) 0.05456(18) 0.0624(9) 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 127.75(9) 1_566 . ?
N1 Cu1 Cu2 153.54(10) 1_566 . ?
I2 Cu1 Cu2 63.07(2) . . ?
N1 Cu1 I1 113.69(9) 1_566 . ?
I2 Cu1 I1 118.29(2) . . ?
Cu2 Cu1 I1 64.708(19) . . ?
N8 Cu2 Cu1 156.11(10) . . ?
N8 Cu2 I2 112.99(9) . . ?
Cu1 Cu2 I2 58.088(18) . . ?
N8 Cu2 I3 101.53(9) . . ?
Cu1 Cu2 I3 102.32(2) . . ?
I2 Cu2 I3 106.66(2) . . ?
N8 Cu2 I1 111.37(9) . . ?
Cu1 Cu2 I1 58.775(19) . . ?
I2 Cu2 I1 109.09(2) . . ?
I3 Cu2 I1 115.06(2) . . ?
N8 Cu2 Cu3 115.48(9) . . ?
Cu1 Cu2 Cu3 78.41(2) . . ?
I2 Cu2 Cu3 131.35(2) . . ?
I3 Cu2 Cu3 59.737(18) . . ?
I1 Cu2 Cu3 55.785(18) . . ?
N5 Cu3 Cu4 92.01(9) 1_465 . ?
N5 Cu3 I1 113.80(9) 1_465 . ?
Cu4 Cu3 I1 153.28(3) . . ?
N5 Cu3 I3 100.88(9) 1_465 . ?
Cu4 Cu3 I3 58.05(2) . . ?
I1 Cu3 I3 119.51(3) . . ?
N5 Cu3 I4 112.11(9) 1_465 . ?
Cu4 Cu3 I4 55.84(2) . . ?
I1 Cu3 I4 105.18(2) . . ?
I3 Cu3 I4 105.22(2) . . ?
N5 Cu3 Cu2 132.77(9) 1_465 . ?
Cu4 Cu3 Cu2 106.74(3) . . ?
I1 Cu3 Cu2 61.17(2) . . ?
I3 Cu3 Cu2 58.85(2) . . ?
I4 Cu3 Cu2 114.31(2) . . ?
N4 Cu4 I4 127.38(9) . . ?
N4 Cu4 Cu3 145.28(10) . . ?
I4 Cu4 Cu3 65.67(2) . . ?
N4 Cu4 I3 114.22(9) . . ?
I4 Cu4 I3 118.40(2) . . ?
Cu3 Cu4 I3 64.28(2) . . ?
Cu3 I1 Cu1 81.09(2) . . ?
Cu3 I1 Cu2 63.05(2) . . ?
Cu1 I1 Cu2 56.517(17) . . ?
Cu1 I2 Cu2 58.840(18) . . ?
Cu4 I3 Cu2 108.56(2) . . ?
Cu4 I3 Cu3 57.67(2) . . ?
Cu2 I3 Cu3 61.417(19) . . ?
Cu4 I4 Cu3 58.492(19) . . ?
C2 C1 N2 106.2(3) . . ?
C2 C1 H1A 126.9 . . ?
N2 C1 H1A 126.9 . . ?
C1 C2 N1 109.8(3) . . ?
C1 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
N1 C3 N2 111.2(3) . . ?
N1 C3 H3A 124.4 . . ?
N2 C3 H3A 124.4 . . ?
C5 C4 C9 120.8(3) . . ?
C5 C4 N2 119.9(3) . . ?
C9 C4 N2 119.2(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 O1 120.3(3) . . ?
C8 C7 O1 118.8(3) . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C4 C9 C8 119.5(4) . . ?
C4 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
O1 C10 C15 124.8(3) . . ?
O1 C10 C11 115.8(3) . . ?
C15 C10 C11 119.4(3) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 N3 120.0(3) . . ?
C14 C13 N3 120.8(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
N4 C16 N3 111.4(3) . . ?
N4 C16 H16A 124.3 . . ?
N3 C16 H16A 124.3 . . ?
C18 C17 N4 109.7(3) . . ?
C18 C17 H17A 125.1 . . ?
N4 C17 H17A 125.1 . . ?
C17 C18 N3 106.3(3) . . ?
C17 C18 H18A 126.9 . . ?
N3 C18 H18A 126.9 . . ?
C20 C19 N6 106.3(3) . . ?
C20 C19 H19A 126.9 . . ?
N6 C19 H19A 126.9 . . ?
C19 C20 N5 110.3(3) . . ?
C19 C20 H20A 124.8 . . ?
N5 C20 H20A 124.8 . . ?
N5 C21 N6 111.5(3) . . ?
N5 C21 H21A 124.3 . . ?
N6 C21 H21A 124.3 . . ?
C27 C22 C23 120.0(4) . . ?
C27 C22 N6 120.4(4) . . ?
C23 C22 N6 119.6(3) . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 O2 122.2(4) . . ?
C24 C25 O2 116.9(4) . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.2(4) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C33 120.5(3) . . ?
C29 C28 O2 124.1(3) . . ?
C33 C28 O2 115.2(3) . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 N7 120.5(3) . . ?
C30 C31 N7 119.2(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C28 C33 C32 119.9(3) . . ?
C28 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
N8 C34 N7 111.7(3) . . ?
N8 C34 H34A 124.2 . . ?
N7 C34 H34A 124.2 . . ?
C36 C35 N8 109.7(3) . . ?
C36 C35 H35A 125.2 . . ?
N8 C35 H35A 125.2 . . ?
C35 C36 N7 106.4(3) . . ?
C35 C36 H36A 126.8 . . ?
N7 C36 H36A 126.8 . . ?
C3 N1 C2 105.8(3) . . ?
C3 N1 Cu1 127.7(3) . 1_544 ?
C2 N1 Cu1 126.6(2) . 1_544 ?
C3 N2 C1 106.9(3) . . ?
C3 N2 C4 125.9(3) . . ?
C1 N2 C4 127.1(3) . . ?
C16 N3 C18 106.6(3) . . ?
C16 N3 C13 126.6(3) . . ?
C18 N3 C13 126.8(3) . . ?
C16 N4 C17 106.0(3) . . ?
C16 N4 Cu4 126.5(3) . . ?
C17 N4 Cu4 127.5(3) . . ?
C21 N5 C20 105.5(3) . . ?
C21 N5 Cu3 127.6(3) . 1_645 ?
C20 N5 Cu3 126.2(3) . 1_645 ?
C21 N6 C19 106.4(3) . . ?
C21 N6 C22 126.8(3) . . ?
C19 N6 C22 126.8(3) . . ?
C34 N7 C36 106.5(3) . . ?
C34 N7 C31 126.9(3) . . ?
C36 N7 C31 126.6(3) . . ?
C34 N8 C35 105.7(3) . . ?
C34 N8 Cu2 124.2(2) . . ?
C35 N8 Cu2 130.0(2) . . ?
C10 O1 C7 117.9(3) . . ?
C28 O2 C25 119.9(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 1.949(3) 1_566 ?
Cu1 I2 2.5176(6) . ?
Cu1 Cu2 2.5379(8) . ?
Cu1 I1 2.6021(6) . ?
Cu2 N8 1.991(3) . ?
Cu2 I2 2.6442(6) . ?
Cu2 I3 2.7281(7) . ?
Cu2 I1 2.7512(7) . ?
Cu2 Cu3 2.7994(9) . ?
Cu3 N5 2.016(3) 1_465 ?
Cu3 Cu4 2.5825(8) . ?
Cu3 I1 2.5970(6) . ?
Cu3 I3 2.7534(7) . ?
Cu3 I4 2.7600(7) . ?
Cu4 N4 1.951(3) . ?
Cu4 I4 2.5065(7) . ?
Cu4 I3 2.5932(7) . ?
C1 C2 1.354(5) . ?
C1 N2 1.374(4) . ?
C1 H1A 0.9400 . ?
C2 N1 1.371(5) . ?
C2 H2A 0.9400 . ?
C3 N1 1.319(4) . ?
C3 N2 1.350(5) . ?
C3 H3A 0.9400 . ?
C4 C5 1.363(5) . ?
C4 C9 1.371(5) . ?
C4 N2 1.432(4) . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9400 . ?
C6 C7 1.362(5) . ?
C6 H6A 0.9400 . ?
C7 C8 1.359(6) . ?
C7 O1 1.401(4) . ?
C8 C9 1.390(5) . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9400 . ?
C10 O1 1.378(4) . ?
C10 C15 1.386(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.368(5) . ?
C11 H11A 0.9400 . ?
C12 C13 1.385(5) . ?
C12 H12A 0.9400 . ?
C13 C14 1.389(5) . ?
C13 N3 1.429(4) . ?
C14 C15 1.378(5) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 N4 1.309(5) . ?
C16 N3 1.352(5) . ?
C16 H16A 0.9400 . ?
C17 C18 1.349(5) . ?
C17 N4 1.373(5) . ?
C17 H17A 0.9400 . ?
C18 N3 1.378(4) . ?
C18 H18A 0.9400 . ?
C19 C20 1.351(6) . ?
C19 N6 1.372(5) . ?
C19 H19A 0.9400 . ?
C20 N5 1.361(5) . ?
C20 H20A 0.9400 . ?
C21 N5 1.317(5) . ?
C21 N6 1.354(5) . ?
C21 H21A 0.9400 . ?
C22 C27 1.369(5) . ?
C22 C23 1.378(6) . ?
C22 N6 1.433(4) . ?
C23 C24 1.396(5) . ?
C23 H23A 0.9400 . ?
C24 C25 1.371(6) . ?
C24 H24A 0.9400 . ?
C25 C26 1.367(6) . ?
C25 O2 1.388(5) . ?
C26 C27 1.379(6) . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9400 . ?
C28 C29 1.369(5) . ?
C28 C33 1.378(5) . ?
C28 O2 1.381(4) . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9400 . ?
C30 C31 1.376(5) . ?
C30 H30A 0.9400 . ?
C31 C32 1.374(5) . ?
C31 N7 1.435(4) . ?
C32 C33 1.385(5) . ?
C32 H32A 0.9400 . ?
C33 H33A 0.9400 . ?
C34 N8 1.315(5) . ?
C34 N7 1.346(4) . ?
C34 H34A 0.9400 . ?
C35 C36 1.351(5) . ?
C35 N8 1.370(5) . ?
C35 H35A 0.9400 . ?
C36 N7 1.378(5) . ?
C36 H36A 0.9400 . ?
N1 Cu1 1.949(3) 1_544 ?
N5 Cu3 2.016(3) 1_645 ?
