#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:03:39 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000534.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_8000534
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                91.4290(10)
_cell_angle_beta                 101.5530(10)
_cell_angle_gamma                103.7720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.23540(10)
_cell_length_b                   13.10080(10)
_cell_length_c                   15.8109(2)
_cell_measurement_reflns_used    30539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      2.8520
_cell_volume                     2011.56(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_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       -19
_diffrn_reflns_number            39261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.063
_diffrn_reflns_theta_min         2.861
_exptl_absorpt_coefficient_mu    26.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44211
_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    2.256
_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         0.644
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²+1.3852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7721
_reflns_number_total             8099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_002.cif
_cod_data_source_block           1-100k
_cod_database_code               8000534
_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 0.55992(5) 0.93038(3) 0.37990(3) 0.01955(10) Uani 1 1 d . . . . .
Cu2 Cu 0.70170(5) 0.83292(3) 0.31035(3) 0.01882(10) Uani 1 1 d . . . . .
Cu3 Cu 0.44627(5) 0.75419(4) 0.20674(3) 0.02103(10) Uani 1 1 d . . . . .
Cu4 Cu 0.47999(5) 0.72194(4) 0.05230(3) 0.02228(11) Uani 1 1 d . . . . .
I1 I 0.48051(2) 0.72612(2) 0.37120(2) 0.01622(5) Uani 1 1 d . . . . .
I2 I 0.81467(2) 1.01350(2) 0.40523(2) 0.01804(5) Uani 1 1 d . . . . .
I3 I 0.65160(2) 0.88342(2) 0.14342(2) 0.01760(5) Uani 1 1 d . . . . .
I4 I 0.40640(2) 0.55732(2) 0.12664(2) 0.02197(6) Uani 1 1 d . . . . .
C1 C 0.1997(3) 0.0283(2) -0.6439(2) 0.0170(6) Uani 1 1 d . . . . .
H1A H 0.1025 0.0175 -0.6567 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2720(3) -0.0454(2) -0.6494(2) 0.0170(6) Uani 1 1 d . . . . .
H2A H 0.2325 -0.1177 -0.6677 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4225(3) 0.1018(2) -0.6044(2) 0.0189(6) Uani 1 1 d . . . . .
H3A H 0.5073 0.1529 -0.5847 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2718(3) 0.2231(2) -0.5989(2) 0.0156(6) Uani 1 1 d . . . . .
C5 C 0.1674(3) 0.2296(2) -0.5583(2) 0.0193(6) Uani 1 1 d . . . . .
H5A H 0.1102 0.1676 -0.5428 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1463(3) 0.3281(3) -0.5399(2) 0.0208(7) Uani 1 1 d . . . . .
H6A H 0.0731 0.3339 -0.5129 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2320(3) 0.4171(2) -0.56119(19) 0.0155(6) Uani 1 1 d . . . . .
C8 C 0.3353(4) 0.4108(3) -0.6023(3) 0.0296(8) Uani 1 1 d . . . . .
H8A H 0.3931 0.4729 -0.6171 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3551(4) 0.3120(3) -0.6225(3) 0.0295(8) Uani 1 1 d . . . . .
H9A H 0.4254 0.3061 -0.6522 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2458(3) 0.5595(2) -0.46014(19) 0.0155(6) Uani 1 1 d . . . . .
C11 C 0.2174(4) 0.6565(3) -0.4474(2) 0.0209(7) Uani 1 1 d . . . . .
H11A H 0.1752 0.6884 -0.4952 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2505(4) 0.7070(2) -0.3652(2) 0.0206(7) Uani 1 1 d . . . . .
H12A H 0.2281 0.7721 -0.3560 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3168(3) 0.6617(2) -0.2959(2) 0.0151(6) Uani 1 1 d . . . . .
C14 C 0.3480(3) 0.5657(2) -0.3092(2) 0.0170(6) Uani 1 1 d . . . . .
H14A H 0.3950 0.5358 -0.2620 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3109(3) 0.5132(2) -0.3914(2) 0.0161(6) Uani 1 1 d . . . . .
H15A H 0.3298 0.4467 -0.4003 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3951(3) 0.6741(2) -0.1357(2) 0.0177(6) Uani 1 1 d . . . . .
H16A H 0.4016 0.6033 -0.1310 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4004(4) 0.8366(3) -0.1043(2) 0.0208(7) Uani 1 1 d . . . . .
H17A H 0.4121 0.9013 -0.0719 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3587(4) 0.8202(2) -0.1913(2) 0.0214(7) Uani 1 1 d . . . . .
H18A H 0.3362 0.8700 -0.2308 0.026 Uiso 1 1 calc R U . . .
C19 C 1.0751(3) -0.1572(2) 0.1332(2) 0.0207(7) Uani 1 1 d . . . . .
H19A H 0.9777 -0.1705 0.1228 0.025 Uiso 1 1 calc R U . . .
C20 C 1.1513(3) -0.2285(3) 0.1503(2) 0.0219(7) Uani 1 1 d . . . . .
H20A H 1.1149 -0.3018 0.1533 0.026 Uiso 1 1 calc R U . . .
C21 C 1.2954(3) -0.0791(2) 0.1525(2) 0.0178(6) Uani 1 1 d . . . . .
H21A H 1.3786 -0.0261 0.1574 0.021 Uiso 1 1 calc R U . . .
C22 C 1.1355(3) 0.0381(2) 0.1177(2) 0.0179(6) Uani 1 1 d . . . . .
C23 C 1.2191(4) 0.1128(3) 0.0781(2) 0.0217(7) Uani 1 1 d . . . . .
H23A H 1.2984 0.0989 0.0624 0.026 Uiso 1 1 calc R U . . .
C24 C 1.1853(4) 0.2080(3) 0.0618(2) 0.0233(7) Uani 1 1 d . . . . .
H24A H 1.2436 0.2610 0.0370 0.028 Uiso 1 1 calc R U . . .
C25 C 1.0667(4) 0.2258(3) 0.0817(2) 0.0214(7) Uani 1 1 d . . . . .
C26 C 0.9849(4) 0.1518(3) 0.1214(2) 0.0254(7) Uani 1 1 d . . . . .
H26A H 0.9044 0.1651 0.1357 0.030 Uiso 1 1 calc R U . . .
C27 C 1.0200(3) 0.0577(3) 0.1406(2) 0.0230(7) Uani 1 1 d . . . . .
H27A H 0.9649 0.0071 0.1693 0.028 Uiso 1 1 calc R U . . .
C28 C 0.9941(3) 0.3822(2) 0.1094(2) 0.0195(6) Uani 1 1 d . . . . .
C29 C 1.0477(4) 0.3940(3) 0.1974(2) 0.0260(8) Uani 1 1 d . . . . .
H29A H 1.1030 0.3496 0.2233 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0199(4) 0.4714(3) 0.2477(2) 0.0228(7) Uani 1 1 d . . . . .
H30A H 1.0546 0.4794 0.3085 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9413(3) 0.5369(2) 0.2087(2) 0.0151(6) Uani 1 1 d . . . . .
C32 C 0.8843(3) 0.5233(2) 0.1206(2) 0.0173(6) Uani 1 1 d . . . . .
H32A H 0.8288 0.5674 0.0945 0.021 Uiso 1 1 calc R U . . .
C33 C 0.9100(3) 0.4437(2) 0.0712(2) 0.0186(6) Uani 1 1 d . . . . .
H33A H 0.8696 0.4318 0.0111 0.022 Uiso 1 1 calc R U . . .
C34 C 0.8150(3) 0.6652(2) 0.2489(2) 0.0163(6) Uani 1 1 d . . . . .
H34A H 0.7335 0.6404 0.2055 0.020 Uiso 1 1 calc R U . . .
C35 C 0.9658(3) 0.7562(2) 0.3564(2) 0.0181(6) Uani 1 1 d . . . . .
H35A H 1.0090 0.8078 0.4032 0.022 Uiso 1 1 calc R U . . .
C36 C 1.0228(3) 0.6815(2) 0.3285(2) 0.0184(6) Uani 1 1 d . . . . .
H36A H 1.1117 0.6715 0.3514 0.022 Uiso 1 1 calc R U . . .
N1 N 0.4114(3) 0.0005(2) -0.62436(17) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.2969(3) 0.12231(19) -0.61592(17) 0.0157(5) Uani 1 1 d . . . . .
N3 N 0.3555(3) 0.71578(19) -0.21110(17) 0.0168(5) Uani 1 1 d . . . . .
N4 N 0.4236(3) 0.7449(2) -0.06962(17) 0.0196(6) Uani 1 1 d . . . . .
N5 N 1.2890(3) -0.1795(2) 0.16279(17) 0.0183(5) Uani 1 1 d . . . . .
N6 N 1.1679(3) -0.06111(19) 0.13381(17) 0.0163(5) Uani 1 1 d . . . . .
N7 N 0.9253(3) 0.62292(19) 0.26011(16) 0.0145(5) Uani 1 1 d . . . . .
N8 N 0.8357(3) 0.74571(19) 0.30640(17) 0.0159(5) Uani 1 1 d . . . . .
O1 O 0.2096(2) 0.51633(16) -0.54520(14) 0.0190(5) Uani 1 1 d . . . . .
O2 O 1.0283(3) 0.31538(19) 0.05299(15) 0.0270(5) 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 127.96(8) 1_566 . ?
N1 Cu1 Cu2 152.78(8) 1_566 . ?
I2 Cu1 Cu2 63.242(16) . . ?
N1 Cu1 I1 114.04(8) 1_566 . ?
I2 Cu1 I1 117.767(18) . . ?
Cu2 Cu1 I1 64.287(15) . . ?
N8 Cu2 Cu1 156.40(8) . . ?
N8 Cu2 I2 112.52(8) . . ?
Cu1 Cu2 I2 58.221(15) . . ?
N8 Cu2 I3 100.71(8) . . ?
Cu1 Cu2 I3 102.765(19) . . ?
I2 Cu2 I3 106.022(17) . . ?
N8 Cu2 I1 111.52(7) . . ?
Cu1 Cu2 I1 59.054(15) . . ?
I2 Cu2 I1 109.172(17) . . ?
I3 Cu2 I1 116.667(18) . . ?
N8 Cu2 Cu3 115.06(8) . . ?
Cu1 Cu2 Cu3 79.232(19) . . ?
I2 Cu2 Cu3 132.14(2) . . ?
I3 Cu2 Cu3 60.366(15) . . ?
I1 Cu2 Cu3 56.820(14) . . ?
N5 Cu3 Cu4 91.69(8) 1_465 . ?
N5 Cu3 I1 113.33(8) 1_465 . ?
Cu4 Cu3 I1 153.97(2) . . ?
N5 Cu3 Cu2 132.32(8) 1_465 . ?
Cu4 Cu3 Cu2 107.43(2) . . ?
I1 Cu3 Cu2 61.381(15) . . ?
N5 Cu3 I3 100.23(8) 1_465 . ?
Cu4 Cu3 I3 58.199(15) . . ?
I1 Cu3 I3 120.222(19) . . ?
Cu2 Cu3 I3 59.399(15) . . ?
N5 Cu3 I4 112.12(8) 1_465 . ?
Cu4 Cu3 I4 56.224(15) . . ?
I1 Cu3 I4 105.012(17) . . ?
Cu2 Cu3 I4 114.843(19) . . ?
I3 Cu3 I4 105.876(17) . . ?
N4 Cu4 I4 127.59(8) . . ?
N4 Cu4 Cu3 145.74(9) . . ?
I4 Cu4 Cu3 65.430(16) . . ?
N4 Cu4 I3 114.02(8) . . ?
I4 Cu4 I3 118.395(19) . . ?
Cu3 Cu4 I3 64.190(16) . . ?
Cu1 I1 Cu3 80.635(16) . . ?
Cu1 I1 Cu2 56.659(14) . . ?
Cu3 I1 Cu2 61.799(15) . . ?
Cu1 I2 Cu2 58.537(15) . . ?
Cu4 I3 Cu2 107.639(16) . . ?
Cu4 I3 Cu3 57.610(15) . . ?
Cu2 I3 Cu3 60.235(15) . . ?
Cu4 I4 Cu3 58.346(15) . . ?
C2 C1 N2 105.9(3) . . ?
C2 C1 H1A 127.1 . . ?
N2 C1 H1A 127.1 . . ?
C1 C2 N1 110.0(3) . . ?
C1 C2 H2A 125.0 . . ?
N1 C2 H2A 125.0 . . ?
N1 C3 N2 110.9(3) . . ?
N1 C3 H3A 124.6 . . ?
N2 C3 H3A 124.6 . . ?
C5 C4 C9 121.3(3) . . ?
C5 C4 N2 119.5(3) . . ?
C9 C4 N2 119.1(3) . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 O1 120.1(3) . . ?
C8 C7 O1 118.4(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C4 C9 C8 119.3(3) . . ?
C4 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
O1 C10 C15 123.9(3) . . ?
O1 C10 C11 115.4(3) . . ?
C15 C10 C11 120.7(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 N3 120.2(3) . . ?
C12 C13 N3 119.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 119.1(3) . . ?
C10 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
N3 C16 N4 111.0(3) . . ?
N3 C16 H16A 124.5 . . ?
N4 C16 H16A 124.5 . . ?
C18 C17 N4 109.8(3) . . ?
C18 C17 H17A 125.1 . . ?
N4 C17 H17A 125.1 . . ?
C17 C18 N3 105.9(3) . . ?
C17 C18 H18A 127.1 . . ?
N3 C18 H18A 127.1 . . ?
C20 C19 N6 106.1(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 124.4 . . ?
N6 C21 H21A 124.4 . . ?
C23 C22 C27 120.7(3) . . ?
C23 C22 N6 119.8(3) . . ?
C27 C22 N6 119.5(3) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 O2 117.3(3) . . ?
C24 C25 C26 120.5(3) . . ?
O2 C25 C26 121.9(3) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 119.6(3) . . ?
C22 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
O2 C28 C29 123.3(3) . . ?
O2 C28 C33 115.4(3) . . ?
C29 C28 C33 121.1(3) . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
N7 C31 C32 120.1(3) . . ?
N7 C31 C30 118.9(3) . . ?
C32 C31 C30 121.0(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C32 C33 C28 120.0(3) . . ?
C32 C33 H33A 120.0 . . ?
C28 C33 H33A 120.0 . . ?
N8 C34 N7 111.1(3) . . ?
N8 C34 H34A 124.5 . . ?
N7 C34 H34A 124.5 . . ?
C36 C35 N8 109.7(3) . . ?
C36 C35 H35A 125.1 . . ?
N8 C35 H35A 125.1 . . ?
C35 C36 N7 106.1(3) . . ?
C35 C36 H36A 126.9 . . ?
N7 C36 H36A 126.9 . . ?
C3 N1 C2 105.8(3) . . ?
C3 N1 Cu1 127.5(2) . 1_544 ?
C2 N1 Cu1 126.7(2) . 1_544 ?
C3 N2 C1 107.5(3) . . ?
C3 N2 C4 125.3(3) . . ?
C1 N2 C4 127.2(3) . . ?
C16 N3 C18 107.3(3) . . ?
C16 N3 C13 126.3(3) . . ?
C18 N3 C13 126.4(3) . . ?
C16 N4 C17 106.0(3) . . ?
C16 N4 Cu4 126.5(2) . . ?
C17 N4 Cu4 127.5(2) . . ?
C21 N5 C20 105.8(3) . . ?
C21 N5 Cu3 127.6(2) . 1_645 ?
C20 N5 Cu3 125.9(2) . 1_645 ?
C21 N6 C19 106.7(3) . . ?
C21 N6 C22 126.7(3) . . ?
C19 N6 C22 126.6(3) . . ?
C34 N7 C36 107.1(3) . . ?
C34 N7 C31 126.7(3) . . ?
C36 N7 C31 126.1(3) . . ?
C34 N8 C35 106.0(3) . . ?
C34 N8 Cu2 124.1(2) . . ?
C35 N8 Cu2 129.8(2) . . ?
C10 O1 C7 117.7(2) . . ?
C28 O2 C25 120.2(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 2.5206(5) . ?
Cu1 Cu2 2.5292(6) . ?
Cu1 I1 2.5965(5) . ?
Cu2 N8 1.992(3) . ?
Cu2 I2 2.6476(5) . ?
Cu2 I3 2.7153(5) . ?
Cu2 I1 2.7277(5) . ?
Cu2 Cu3 2.7385(7) . ?
Cu3 N5 2.019(3) 1_465 ?
Cu3 Cu4 2.5720(7) . ?
Cu3 I1 2.6007(5) . ?
Cu3 I3 2.7421(5) . ?
Cu3 I4 2.7479(5) . ?
Cu4 N4 1.951(3) . ?
Cu4 I4 2.5115(5) . ?
Cu4 I3 2.5887(5) . ?
C1 C2 1.359(4) . ?
C1 N2 1.384(4) . ?
C1 H1A 0.9500 . ?
C2 N1 1.381(4) . ?
C2 H2A 0.9500 . ?
C3 N1 1.329(4) . ?
C3 N2 1.353(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(4) . ?
C4 C9 1.377(4) . ?
C4 N2 1.433(4) . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.365(5) . ?
C7 O1 1.398(4) . ?
C8 C9 1.396(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 O1 1.389(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.384(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(4) . ?
C13 N3 1.437(4) . ?
C14 C15 1.392(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N3 1.351(4) . ?
C16 N4 1.318(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.351(5) . ?
C17 N4 1.385(4) . ?
C17 H17A 0.9500 . ?
C18 N3 1.387(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.352(5) . ?
C19 N6 1.383(4) . ?
C19 H19A 0.9500 . ?
C20 N5 1.374(4) . ?
C20 H20A 0.9500 . ?
C21 N5 1.318(4) . ?
C21 N6 1.357(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(4) . ?
C22 C27 1.380(5) . ?
C22 N6 1.432(4) . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24A 0.9500 . ?
C25 O2 1.384(4) . ?
C25 C26 1.374(5) . ?
C26 C27 1.389(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 O2 1.385(4) . ?
C28 C29 1.380(5) . ?
C28 C33 1.379(4) . ?
C29 C30 1.389(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9500 . ?
C31 N7 1.433(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.392(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 N8 1.324(4) . ?
C34 N7 1.355(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.358(4) . ?
C35 N8 1.379(4) . ?
C35 H35A 0.9500 . ?
C36 N7 1.384(4) . ?
C36 H36A 0.9500 . ?
N1 Cu1 1.946(3) 1_544 ?
N5 Cu3 2.019(3) 1_645 ?
