#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:06:16 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000541.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_8000541
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                91.7870(10)
_cell_angle_beta                 101.5420(10)
_cell_angle_gamma                103.293(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3022(2)
_cell_length_b                   13.1267(2)
_cell_length_c                   15.9106(2)
_cell_measurement_reflns_used    25607
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      75.8850
_cell_measurement_theta_min      2.8370
_cell_volume                     2044.93(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_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            39221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.474
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    26.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42569
_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    2.219
_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         0.534
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0340
_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)+(0.0362P)²+3.8213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7014
_reflns_number_total             8229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_006.cif
_cod_data_source_block           1-270k
_cod_original_cell_volume        2044.92(6)
_cod_database_code               8000541
_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 0.56181(9) 0.93231(6) 0.37813(6) 0.0509(2) Uani 1 1 d . . . . .
Cu2 Cu 0.70598(9) 0.83535(7) 0.30951(6) 0.0526(2) Uani 1 1 d . . . . .
Cu3 Cu 0.44520(10) 0.75547(7) 0.20460(6) 0.0565(2) Uani 1 1 d . . . . .
Cu4 Cu 0.48067(10) 0.72222(7) 0.05080(6) 0.0579(2) Uani 1 1 d . . . . .
I1 I 0.48219(4) 0.72848(2) 0.36793(2) 0.04247(9) Uani 1 1 d . . . . .
I2 I 0.81390(4) 1.01513(3) 0.40418(3) 0.04781(10) Uani 1 1 d . . . . .
I3 I 0.65086(4) 0.88297(3) 0.14217(2) 0.04619(10) Uani 1 1 d . . . . .
I4 I 0.40861(4) 0.55874(3) 0.12380(3) 0.05753(12) Uani 1 1 d . . . . .
C1 C 0.2053(5) 0.0305(4) -0.6432(3) 0.0411(12) Uani 1 1 d . . . . .
H1A H 0.1108 0.0197 -0.6550 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2769(6) -0.0423(4) -0.6488(4) 0.0442(13) Uani 1 1 d . . . . .
H2A H 0.2389 -0.1130 -0.6662 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4236(5) 0.1031(4) -0.6054(4) 0.0453(13) Uani 1 1 d . . . . .
H3A H 0.5057 0.1529 -0.5863 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2737(5) 0.2241(4) -0.5985(3) 0.0373(11) Uani 1 1 d . . . . .
C5 C 0.1704(5) 0.2301(4) -0.5587(4) 0.0449(13) Uani 1 1 d . . . . .
H5A H 0.1150 0.1694 -0.5444 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1484(6) 0.3281(4) -0.5395(4) 0.0502(14) Uani 1 1 d . . . . .
H6A H 0.0768 0.3335 -0.5134 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2325(5) 0.4160(4) -0.5592(3) 0.0376(11) Uani 1 1 d . . . . .
C8 C 0.3341(7) 0.4104(4) -0.5998(5) 0.0594(17) Uani 1 1 d . . . . .
H8A H 0.3893 0.4712 -0.6141 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3548(7) 0.3119(5) -0.6202(5) 0.0619(18) Uani 1 1 d . . . . .
H9A H 0.4239 0.3065 -0.6485 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2458(5) 0.5583(4) -0.4583(3) 0.0350(10) Uani 1 1 d . . . . .
C11 C 0.2174(6) 0.6544(4) -0.4444(3) 0.0466(13) Uani 1 1 d . . . . .
H11A H 0.1751 0.6853 -0.4905 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2509(6) 0.7049(4) -0.3633(4) 0.0484(14) Uani 1 1 d . . . . .
H12A H 0.2283 0.7684 -0.3545 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3182(5) 0.6613(4) -0.2946(3) 0.0325(10) Uani 1 1 d . . . . .
C14 C 0.3495(6) 0.5654(4) -0.3088(3) 0.0404(12) Uani 1 1 d . . . . .
H14A H 0.3960 0.5361 -0.2633 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3119(5) 0.5135(4) -0.3901(3) 0.0373(11) Uani 1 1 d . . . . .
H15A H 0.3309 0.4485 -0.3989 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3958(6) 0.6742(4) -0.1361(3) 0.0453(13) Uani 1 1 d . . . . .
H16A H 0.4021 0.6050 -0.1317 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4010(7) 0.8357(4) -0.1049(4) 0.0516(14) Uani 1 1 d . . . . .
H17A H 0.4126 0.8992 -0.0734 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3600(7) 0.8189(4) -0.1904(4) 0.0495(14) Uani 1 1 d . . . . .
H18A H 0.3379 0.8675 -0.2287 0.059 Uiso 1 1 calc R U . . .
C19 C 1.0774(6) -0.1555(4) 0.1329(4) 0.0522(14) Uani 1 1 d . . . . .
H19A H 0.9828 -0.1682 0.1235 0.063 Uiso 1 1 calc R U . . .
C20 C 1.1532(6) -0.2268(5) 0.1487(4) 0.0528(14) Uani 1 1 d . . . . .
H20A H 1.1183 -0.2984 0.1509 0.063 Uiso 1 1 calc R U . . .
C21 C 1.2936(5) -0.0792(4) 0.1507(4) 0.0422(12) Uani 1 1 d . . . . .
H21A H 1.3738 -0.0275 0.1549 0.051 Uiso 1 1 calc R U . . .
C22 C 1.1335(5) 0.0382(4) 0.1174(4) 0.0424(12) Uani 1 1 d . . . . .
C23 C 1.2164(7) 0.1127(5) 0.0805(4) 0.0566(16) Uani 1 1 d . . . . .
H23A H 1.2946 0.0993 0.0665 0.068 Uiso 1 1 calc R U . . .
C24 C 1.1835(7) 0.2082(5) 0.0640(5) 0.0604(16) Uani 1 1 d . . . . .
H24A H 1.2403 0.2598 0.0402 0.073 Uiso 1 1 calc R U . . .
C25 C 1.0656(7) 0.2251(5) 0.0834(4) 0.0546(15) Uani 1 1 d . . . . .
C26 C 0.9835(7) 0.1514(6) 0.1209(5) 0.0638(18) Uani 1 1 d . . . . .
H26A H 0.9041 0.1641 0.1336 0.077 Uiso 1 1 calc R U . . .
C27 C 1.0189(6) 0.0574(5) 0.1401(5) 0.0580(16) Uani 1 1 d . . . . .
H27A H 0.9657 0.0082 0.1679 0.070 Uiso 1 1 calc R U . . .
C28 C 0.9939(6) 0.3828(4) 0.1113(4) 0.0468(13) Uani 1 1 d . . . . .
C29 C 1.0479(8) 0.3949(5) 0.1982(4) 0.0634(19) Uani 1 1 d . . . . .
H29A H 1.1017 0.3513 0.2232 0.076 Uiso 1 1 calc R U . . .
C30 C 1.0214(7) 0.4727(5) 0.2478(4) 0.0554(16) Uani 1 1 d . . . . .
H30A H 1.0556 0.4808 0.3070 0.067 Uiso 1 1 calc R U . . .
C31 C 0.9444(5) 0.5380(4) 0.2097(3) 0.0372(11) Uani 1 1 d . . . . .
C32 C 0.8886(5) 0.5235(4) 0.1230(4) 0.0417(12) Uani 1 1 d . . . . .
H32A H 0.8357 0.5675 0.0977 0.050 Uiso 1 1 calc R U . . .
C33 C 0.9106(6) 0.4442(4) 0.0737(4) 0.0430(12) Uani 1 1 d . . . . .
H33A H 0.8697 0.4321 0.0155 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8195(5) 0.6663(4) 0.2504(4) 0.0408(12) Uani 1 1 d . . . . .
H34A H 0.7403 0.6414 0.2084 0.049 Uiso 1 1 calc R U . . .
C35 C 0.9671(6) 0.7576(4) 0.3565(4) 0.0444(12) Uani 1 1 d . . . . .
H35A H 1.0087 0.8081 0.4022 0.053 Uiso 1 1 calc R U . . .
C36 C 1.0240(6) 0.6826(4) 0.3289(3) 0.0427(12) Uani 1 1 d . . . . .
H36A H 1.1103 0.6725 0.3511 0.051 Uiso 1 1 calc R U . . .
N1 N 0.4135(4) 0.0027(3) -0.6251(3) 0.0442(11) Uani 1 1 d . . . . .
N2 N 0.2995(4) 0.1238(3) -0.6167(3) 0.0397(10) Uani 1 1 d . . . . .
N3 N 0.3567(4) 0.7150(3) -0.2108(3) 0.0382(9) Uani 1 1 d . . . . .
N4 N 0.4238(5) 0.7443(4) -0.0702(3) 0.0460(11) Uani 1 1 d . . . . .
N5 N 1.2891(5) -0.1783(3) 0.1610(3) 0.0443(10) Uani 1 1 d . . . . .
N6 N 1.1670(4) -0.0610(3) 0.1332(3) 0.0410(10) Uani 1 1 d . . . . .
N7 N 0.9280(4) 0.6247(3) 0.2615(3) 0.0369(9) Uani 1 1 d . . . . .
N8 N 0.8393(4) 0.7476(3) 0.3068(3) 0.0401(10) Uani 1 1 d . . . . .
O1 O 0.2084(4) 0.5152(3) -0.5423(2) 0.0475(9) Uani 1 1 d . . . . .
O2 O 1.0269(6) 0.3144(4) 0.0547(3) 0.0684(14) 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 127.77(13) 1_566 . ?
N1 Cu1 Cu2 153.58(15) 1_566 . ?
I2 Cu1 Cu2 62.96(3) . . ?
N1 Cu1 I1 113.61(13) 1_566 . ?
I2 Cu1 I1 118.35(3) . . ?
Cu2 Cu1 I1 64.83(3) . . ?
N8 Cu2 Cu1 156.06(14) . . ?
N8 Cu2 I2 113.01(13) . . ?
Cu1 Cu2 I2 58.12(3) . . ?
N8 Cu2 I3 101.66(14) . . ?
Cu1 Cu2 I3 102.24(4) . . ?
I2 Cu2 I3 106.82(3) . . ?
N8 Cu2 I1 111.40(13) . . ?
Cu1 Cu2 I1 58.67(3) . . ?
I2 Cu2 I1 109.07(3) . . ?
I3 Cu2 I1 114.73(3) . . ?
N8 Cu2 Cu3 115.56(13) . . ?
Cu1 Cu2 Cu3 78.25(4) . . ?
I2 Cu2 Cu3 131.26(4) . . ?
I3 Cu2 Cu3 59.59(3) . . ?
I1 Cu2 Cu3 55.60(3) . . ?
N5 Cu3 Cu4 92.04(14) 1_465 . ?
N5 Cu3 I1 113.88(14) 1_465 . ?
Cu4 Cu3 I1 153.23(4) . . ?
N5 Cu3 I3 100.72(14) 1_465 . ?
Cu4 Cu3 I3 58.02(3) . . ?
I1 Cu3 I3 119.40(4) . . ?
N5 Cu3 I4 112.34(14) 1_465 . ?
Cu4 Cu3 I4 55.79(3) . . ?
I1 Cu3 I4 105.24(3) . . ?
I3 Cu3 I4 105.12(3) . . ?
N5 Cu3 Cu2 132.55(14) 1_465 . ?
Cu4 Cu3 Cu2 106.66(4) . . ?
I1 Cu3 Cu2 61.13(3) . . ?
I3 Cu3 Cu2 58.77(3) . . ?
I4 Cu3 Cu2 114.25(4) . . ?
N4 Cu4 I4 127.22(14) . . ?
N4 Cu4 Cu3 145.28(15) . . ?
I4 Cu4 Cu3 65.66(3) . . ?
N4 Cu4 I3 114.41(14) . . ?
I4 Cu4 I3 118.37(4) . . ?
Cu3 Cu4 I3 64.30(3) . . ?
Cu3 I1 Cu1 81.19(3) . . ?
Cu3 I1 Cu2 63.27(3) . . ?
Cu1 I1 Cu2 56.50(3) . . ?
Cu1 I2 Cu2 58.92(3) . . ?
Cu4 I3 Cu2 108.75(3) . . ?
Cu4 I3 Cu3 57.67(3) . . ?
Cu2 I3 Cu3 61.64(3) . . ?
Cu4 I4 Cu3 58.55(3) . . ?
C2 C1 N2 106.2(5) . . ?
C2 C1 H1A 126.9 . . ?
N2 C1 H1A 126.9 . . ?
C1 C2 N1 110.1(4) . . ?
C1 C2 H2A 125.0 . . ?
N1 C2 H2A 125.0 . . ?
N1 C3 N2 111.0(5) . . ?
N1 C3 H3A 124.5 . . ?
N2 C3 H3A 124.5 . . ?
C9 C4 C5 121.1(5) . . ?
C9 C4 N2 119.2(5) . . ?
C5 C4 N2 119.7(5) . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C8 C7 C6 121.6(5) . . ?
C8 C7 O1 118.5(5) . . ?
C6 C7 O1 119.7(5) . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C4 C9 C8 119.8(6) . . ?
C4 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
O1 C10 C11 115.8(4) . . ?
O1 C10 C15 124.5(4) . . ?
C11 C10 C15 119.6(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 N3 120.3(4) . . ?
C14 C13 N3 120.6(4) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15A 120.1 . . ?
C10 C15 H15A 120.1 . . ?
N4 C16 N3 111.6(5) . . ?
N4 C16 H16A 124.2 . . ?
N3 C16 H16A 124.2 . . ?
C18 C17 N4 109.8(5) . . ?
C18 C17 H17A 125.1 . . ?
N4 C17 H17A 125.1 . . ?
C17 C18 N3 106.5(5) . . ?
C17 C18 H18A 126.8 . . ?
N3 C18 H18A 126.8 . . ?
C20 C19 N6 106.4(5) . . ?
C20 C19 H19A 126.8 . . ?
N6 C19 H19A 126.8 . . ?
C19 C20 N5 110.0(5) . . ?
C19 C20 H20A 125.0 . . ?
N5 C20 H20A 125.0 . . ?
N5 C21 N6 111.7(5) . . ?
N5 C21 H21A 124.1 . . ?
N6 C21 H21A 124.1 . . ?
C23 C22 C27 120.7(5) . . ?
C23 C22 N6 119.8(5) . . ?
C27 C22 N6 119.4(5) . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 O2 121.7(6) . . ?
C24 C25 O2 116.7(6) . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 119.1(6) . . ?
C22 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C29 C28 C33 121.2(5) . . ?
C29 C28 O2 123.1(5) . . ?
C33 C28 O2 115.6(5) . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 N7 118.9(5) . . ?
C32 C31 N7 120.7(4) . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C28 119.3(5) . . ?
C32 C33 H33A 120.4 . . ?
C28 C33 H33A 120.4 . . ?
N8 C34 N7 111.4(5) . . ?
N8 C34 H34A 124.3 . . ?
N7 C34 H34A 124.3 . . ?
C36 C35 N8 109.6(5) . . ?
C36 C35 H35A 125.2 . . ?
N8 C35 H35A 125.2 . . ?
C35 C36 N7 106.0(5) . . ?
C35 C36 H36A 127.0 . . ?
N7 C36 H36A 127.0 . . ?
C3 N1 C2 105.7(4) . . ?
C3 N1 Cu1 127.6(4) . 1_544 ?
C2 N1 Cu1 126.7(3) . 1_544 ?
C3 N2 C1 107.0(4) . . ?
C3 N2 C4 125.5(4) . . ?
C1 N2 C4 127.4(4) . . ?
C16 N3 C18 106.6(4) . . ?
C16 N3 C13 126.7(4) . . ?
C18 N3 C13 126.7(4) . . ?
C16 N4 C17 105.5(5) . . ?
C16 N4 Cu4 126.9(4) . . ?
C17 N4 Cu4 127.6(4) . . ?
C21 N5 C20 105.4(5) . . ?
C21 N5 Cu3 128.2(4) . 1_645 ?
C20 N5 Cu3 125.8(4) . 1_645 ?
C21 N6 C19 106.5(4) . . ?
C21 N6 C22 126.8(4) . . ?
C19 N6 C22 126.7(5) . . ?
C34 N7 C36 107.3(4) . . ?
C34 N7 C31 126.5(4) . . ?
C36 N7 C31 126.1(4) . . ?
C34 N8 C35 105.7(4) . . ?
C34 N8 Cu2 124.2(4) . . ?
C35 N8 Cu2 130.0(4) . . ?
C10 O1 C7 117.8(4) . . ?
C25 O2 C28 120.3(5) . . ?
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 1.953(4) 1_566 ?
Cu1 I2 2.5182(9) . ?
Cu1 Cu2 2.5397(11) . ?
Cu1 I1 2.6016(9) . ?
Cu2 N8 1.991(4) . ?
Cu2 I2 2.6412(9) . ?
Cu2 I3 2.7320(10) . ?
Cu2 I1 2.7567(10) . ?
Cu2 Cu3 2.8115(14) . ?
Cu3 N5 2.014(5) 1_465 ?
Cu3 Cu4 2.5838(13) . ?
Cu3 I1 2.5975(10) . ?
Cu3 I3 2.7552(10) . ?
Cu3 I4 2.7596(10) . ?
Cu4 N4 1.949(5) . ?
Cu4 I4 2.5046(10) . ?
Cu4 I3 2.5937(10) . ?
C1 C2 1.347(7) . ?
C1 N2 1.370(6) . ?
C1 H1A 0.9300 . ?
C2 N1 1.364(7) . ?
C2 H2A 0.9300 . ?
C3 N1 1.320(7) . ?
C3 N2 1.346(7) . ?
C3 H3A 0.9300 . ?
C4 C9 1.358(8) . ?
C4 C5 1.358(7) . ?
C4 N2 1.434(6) . ?
C5 C6 1.392(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.361(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.350(8) . ?
C7 O1 1.408(6) . ?
C8 C9 1.397(8) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 O1 1.378(6) . ?
C10 C11 1.379(7) . ?
C10 C15 1.385(7) . ?
C11 C12 1.373(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(7) . ?
C13 N3 1.426(6) . ?
C14 C15 1.382(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4 1.313(7) . ?
C16 N3 1.344(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.337(8) . ?
C17 N4 1.384(7) . ?
C17 H17A 0.9300 . ?
C18 N3 1.383(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.350(9) . ?
C19 N6 1.364(7) . ?
C19 H19A 0.9300 . ?
C20 N5 1.369(8) . ?
C20 H20A 0.9300 . ?
C21 N5 1.308(7) . ?
C21 N6 1.355(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.372(8) . ?
C22 C27 1.375(8) . ?
C22 N6 1.439(7) . ?
C23 C24 1.392(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.374(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.367(10) . ?
C25 O2 1.385(7) . ?
C26 C27 1.391(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(8) . ?
C28 C33 1.373(7) . ?
C28 O2 1.394(7) . ?
C29 C30 1.381(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.373(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.373(7) . ?
C31 N7 1.444(6) . ?
C32 C33 1.371(7) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 N8 1.323(7) . ?
C34 N7 1.337(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.360(7) . ?
C35 N8 1.369(7) . ?
C35 H35A 0.9300 . ?
C36 N7 1.372(7) . ?
C36 H36A 0.9300 . ?
N1 Cu1 1.953(4) 1_544 ?
N5 Cu3 2.014(5) 1_645 ?
