#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:04:43 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000537.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_8000537
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                91.5410(10)
_cell_angle_beta                 101.5370(10)
_cell_angle_gamma                103.6420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.25300(10)
_cell_length_b                   13.10700(10)
_cell_length_c                   15.83820(10)
_cell_measurement_reflns_used    29735
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      2.8460
_cell_volume                     2020.46(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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            39473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.115
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    26.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43182
_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    2.246
_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         0.595
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0232
_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)+(0.0257P)²+2.2265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7637
_reflns_number_total             8138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02426_si_003.cif
_cod_data_source_block           1-150k
_cod_database_code               8000537
_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 0.56038(5) 0.93088(4) 0.37932(3) 0.02724(11) Uani 1 1 d . . . . .
Cu2 Cu 0.70280(5) 0.83350(4) 0.31011(3) 0.02690(11) Uani 1 1 d . . . . .
Cu3 Cu 0.44591(5) 0.75455(4) 0.20623(3) 0.02939(11) Uani 1 1 d . . . . .
Cu4 Cu 0.48015(6) 0.72205(4) 0.05191(3) 0.03079(12) Uani 1 1 d . . . . .
I1 I 0.48089(2) 0.72669(2) 0.37028(2) 0.02265(5) Uani 1 1 d . . . . .
I2 I 0.81438(2) 1.01391(2) 0.40496(2) 0.02544(5) Uani 1 1 d . . . . .
I3 I 0.65141(2) 0.88328(2) 0.14310(2) 0.02456(5) Uani 1 1 d . . . . .
I4 I 0.40697(2) 0.55766(2) 0.12583(2) 0.03080(6) Uani 1 1 d . . . . .
C1 C 0.2013(3) 0.0288(2) -0.6441(2) 0.0237(7) Uani 1 1 d . . . . .
H1A H 0.1043 0.0180 -0.6570 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2735(3) -0.0446(2) -0.6493(2) 0.0234(7) Uani 1 1 d . . . . .
H2A H 0.2343 -0.1170 -0.6673 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4231(3) 0.1021(3) -0.6043(2) 0.0260(7) Uani 1 1 d . . . . .
H3A H 0.5074 0.1532 -0.5842 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2719(3) 0.2232(2) -0.5992(2) 0.0195(6) Uani 1 1 d . . . . .
C5 C 0.1681(3) 0.2301(3) -0.5587(2) 0.0261(7) Uani 1 1 d . . . . .
H5A H 0.1111 0.1682 -0.5433 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1464(4) 0.3280(3) -0.5400(2) 0.0273(7) Uani 1 1 d . . . . .
H6A H 0.0732 0.3336 -0.5131 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2316(3) 0.4167(2) -0.5608(2) 0.0214(6) Uani 1 1 d . . . . .
C8 C 0.3345(4) 0.4106(3) -0.6019(3) 0.0364(9) Uani 1 1 d . . . . .
H8A H 0.3915 0.4727 -0.6170 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3551(4) 0.3121(3) -0.6217(3) 0.0384(9) Uani 1 1 d . . . . .
H9A H 0.4262 0.3065 -0.6506 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2461(3) 0.5594(2) -0.4596(2) 0.0202(6) Uani 1 1 d . . . . .
C11 C 0.2170(4) 0.6558(3) -0.4463(2) 0.0279(7) Uani 1 1 d . . . . .
H11A H 0.1732 0.6871 -0.4937 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2512(4) 0.7066(3) -0.3644(2) 0.0268(7) Uani 1 1 d . . . . .
H12A H 0.2295 0.7721 -0.3554 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3172(3) 0.6619(2) -0.2956(2) 0.0189(6) Uani 1 1 d . . . . .
C14 C 0.3482(3) 0.5655(2) -0.3092(2) 0.0221(6) Uani 1 1 d . . . . .
H14A H 0.3949 0.5354 -0.2622 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3110(3) 0.5134(2) -0.3910(2) 0.0221(6) Uani 1 1 d . . . . .
H15A H 0.3298 0.4468 -0.3999 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3951(4) 0.6744(3) -0.1359(2) 0.0245(7) Uani 1 1 d . . . . .
H16A H 0.4013 0.6035 -0.1312 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4009(4) 0.8364(3) -0.1043(2) 0.0286(7) Uani 1 1 d . . . . .
H17A H 0.4127 0.9011 -0.0718 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3593(4) 0.8199(3) -0.1911(2) 0.0276(7) Uani 1 1 d . . . . .
H18A H 0.3368 0.8697 -0.2305 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0753(4) -0.1569(3) 0.1332(2) 0.0291(7) Uani 1 1 d . . . . .
H19A H 0.9781 -0.1700 0.1233 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1518(4) -0.2283(3) 0.1499(2) 0.0290(7) Uani 1 1 d . . . . .
H20A H 1.1159 -0.3015 0.1528 0.035 Uiso 1 1 calc R U . . .
C21 C 1.2946(3) -0.0792(3) 0.1518(2) 0.0236(7) Uani 1 1 d . . . . .
H21A H 1.3775 -0.0263 0.1566 0.028 Uiso 1 1 calc R U . . .
C22 C 1.1348(3) 0.0378(3) 0.1180(2) 0.0237(7) Uani 1 1 d . . . . .
C23 C 1.2181(4) 0.1129(3) 0.0791(2) 0.0300(8) Uani 1 1 d . . . . .
H23A H 1.2978 0.0993 0.0639 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1843(4) 0.2080(3) 0.0624(2) 0.0339(8) Uani 1 1 d . . . . .
H24A H 1.2424 0.2609 0.0376 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0657(4) 0.2251(3) 0.0822(2) 0.0304(8) Uani 1 1 d . . . . .
C26 C 0.9842(4) 0.1515(3) 0.1215(3) 0.0351(8) Uani 1 1 d . . . . .
H26A H 0.9037 0.1648 0.1358 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0194(4) 0.0577(3) 0.1404(3) 0.0323(8) Uani 1 1 d . . . . .
H27A H 0.9641 0.0071 0.1687 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9941(4) 0.3822(3) 0.1098(2) 0.0267(7) Uani 1 1 d . . . . .
C29 C 1.0478(4) 0.3939(3) 0.1977(2) 0.0347(9) Uani 1 1 d . . . . .
H29A H 1.1029 0.3495 0.2237 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0197(4) 0.4719(3) 0.2477(2) 0.0316(8) Uani 1 1 d . . . . .
H30A H 1.0544 0.4801 0.3085 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9417(3) 0.5372(2) 0.2091(2) 0.0196(6) Uani 1 1 d . . . . .
C32 C 0.8861(3) 0.5231(2) 0.1215(2) 0.0225(7) Uani 1 1 d . . . . .
H32A H 0.8315 0.5678 0.0953 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9100(3) 0.4439(3) 0.0718(2) 0.0243(7) Uani 1 1 d . . . . .
H33A H 0.8688 0.4319 0.0119 0.029 Uiso 1 1 calc R U . . .
C34 C 0.8166(3) 0.6660(2) 0.2493(2) 0.0224(6) Uani 1 1 d . . . . .
H34A H 0.7354 0.6412 0.2058 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9662(3) 0.7565(3) 0.3562(2) 0.0237(7) Uani 1 1 d . . . . .
H35A H 1.0094 0.8082 0.4028 0.028 Uiso 1 1 calc R U . . .
C36 C 1.0229(3) 0.6817(3) 0.3286(2) 0.0239(7) Uani 1 1 d . . . . .
H36A H 1.1115 0.6715 0.3516 0.029 Uiso 1 1 calc R U . . .
N1 N 0.4123(3) 0.0012(2) -0.62456(18) 0.0235(6) Uani 1 1 d . . . . .
N2 N 0.2975(3) 0.12243(19) -0.61612(17) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.3560(3) 0.7157(2) -0.21106(17) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.4238(3) 0.7447(2) -0.06986(18) 0.0259(6) Uani 1 1 d . . . . .
N5 N 1.2886(3) -0.1793(2) 0.16202(18) 0.0240(6) Uani 1 1 d . . . . .
N6 N 1.1680(3) -0.0612(2) 0.13357(17) 0.0229(6) Uani 1 1 d . . . . .
N7 N 0.9263(3) 0.62338(19) 0.26051(17) 0.0198(5) Uani 1 1 d . . . . .
N8 N 0.8367(3) 0.7463(2) 0.30647(17) 0.0217(5) Uani 1 1 d . . . . .
O1 O 0.2094(2) 0.51609(17) -0.54408(14) 0.0255(5) Uani 1 1 d . . . . .
O2 O 1.0279(3) 0.3154(2) 0.05319(16) 0.0379(6) 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 127.82(8) 1_566 . ?
N1 Cu1 Cu2 153.08(9) 1_566 . ?
I2 Cu1 Cu2 63.191(17) . . ?
N1 Cu1 I1 114.00(8) 1_566 . ?
I2 Cu1 I1 117.926(19) . . ?
Cu2 Cu1 I1 64.431(16) . . ?
N8 Cu2 Cu1 156.36(8) . . ?
N8 Cu2 I2 112.61(8) . . ?
Cu1 Cu2 I2 58.189(16) . . ?
N8 Cu2 I3 100.96(8) . . ?
Cu1 Cu2 I3 102.58(2) . . ?
I2 Cu2 I3 106.221(18) . . ?
N8 Cu2 I1 111.54(8) . . ?
Cu1 Cu2 I1 58.974(16) . . ?
I2 Cu2 I1 109.146(18) . . ?
I3 Cu2 I1 116.150(19) . . ?
N8 Cu2 Cu3 115.28(8) . . ?
Cu1 Cu2 Cu3 78.91(2) . . ?
I2 Cu2 Cu3 131.86(2) . . ?
I3 Cu2 Cu3 60.180(16) . . ?
I1 Cu2 Cu3 56.468(15) . . ?
N5 Cu3 Cu4 91.63(8) 1_465 . ?
N5 Cu3 I1 113.64(8) 1_465 . ?
Cu4 Cu3 I1 153.75(2) . . ?
N5 Cu3 I3 100.34(8) 1_465 . ?
Cu4 Cu3 I3 58.122(17) . . ?
I1 Cu3 I3 120.02(2) . . ?
N5 Cu3 I4 112.05(8) 1_465 . ?
Cu4 Cu3 I4 56.093(16) . . ?
I1 Cu3 I4 105.063(18) . . ?
I3 Cu3 I4 105.625(18) . . ?
N5 Cu3 Cu2 132.53(8) 1_465 . ?
Cu4 Cu3 Cu2 107.19(2) . . ?
I1 Cu3 Cu2 61.331(16) . . ?
I3 Cu3 Cu2 59.228(16) . . ?
I4 Cu3 Cu2 114.65(2) . . ?
N4 Cu4 I4 127.49(8) . . ?
N4 Cu4 Cu3 145.68(9) . . ?
I4 Cu4 Cu3 65.501(18) . . ?
N4 Cu4 I3 114.12(8) . . ?
I4 Cu4 I3 118.39(2) . . ?
Cu3 Cu4 I3 64.233(17) . . ?
Cu1 I1 Cu3 80.723(17) . . ?
Cu1 I1 Cu2 56.595(15) . . ?
Cu3 I1 Cu2 62.201(17) . . ?
Cu1 I2 Cu2 58.620(16) . . ?
Cu4 I3 Cu2 107.929(17) . . ?
Cu4 I3 Cu3 57.645(17) . . ?
Cu2 I3 Cu3 60.592(16) . . ?
Cu4 I4 Cu3 58.406(16) . . ?
C2 C1 N2 105.9(3) . . ?
C2 C1 H1A 127.0 . . ?
N2 C1 H1A 127.0 . . ?
C1 C2 N1 109.9(3) . . ?
C1 C2 H2A 125.0 . . ?
N1 C2 H2A 125.0 . . ?
N1 C3 N2 110.7(3) . . ?
N1 C3 H3A 124.6 . . ?
N2 C3 H3A 124.6 . . ?
C5 C4 C9 120.8(3) . . ?
C5 C4 N2 119.8(3) . . ?
C9 C4 N2 119.4(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 O1 118.4(3) . . ?
C6 C7 O1 120.1(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C4 C9 C8 119.6(3) . . ?
C4 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
O1 C10 C11 115.7(3) . . ?
O1 C10 C15 124.0(3) . . ?
C11 C10 C15 120.3(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 N3 119.9(3) . . ?
C14 C13 N3 120.3(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C10 119.4(3) . . ?
C14 C15 H15A 120.3 . . ?
C10 C15 H15A 120.3 . . ?
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 125.2 . . ?
N4 C17 H17A 125.2 . . ?
C17 C18 N3 106.0(3) . . ?
C17 C18 H18A 127.0 . . ?
N3 C18 H18A 127.0 . . ?
C20 C19 N6 105.7(3) . . ?
C20 C19 H19A 127.1 . . ?
N6 C19 H19A 127.1 . . ?
C19 C20 N5 110.1(3) . . ?
C19 C20 H20A 125.0 . . ?
N5 C20 H20A 125.0 . . ?
N5 C21 N6 111.4(3) . . ?
N5 C21 H21A 124.3 . . ?
N6 C21 H21A 124.3 . . ?
C27 C22 C23 120.2(3) . . ?
C27 C22 N6 120.2(3) . . ?
C23 C22 N6 119.7(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 O2 122.3(3) . . ?
C24 C25 O2 116.5(3) . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C22 C27 C26 119.9(3) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C33 C28 C29 121.0(3) . . ?
C33 C28 O2 115.4(3) . . ?
C29 C28 O2 123.4(3) . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 N7 118.7(3) . . ?
C32 C31 N7 120.7(3) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C28 C33 C32 119.5(3) . . ?
C28 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
N8 C34 N7 111.3(3) . . ?
N8 C34 H34A 124.3 . . ?
N7 C34 H34A 124.3 . . ?
C36 C35 N8 109.9(3) . . ?
C36 C35 H35A 125.1 . . ?
N8 C35 H35A 125.1 . . ?
C35 C36 N7 106.2(3) . . ?
C35 C36 H36A 126.9 . . ?
N7 C36 H36A 126.9 . . ?
C3 N1 C2 105.9(3) . . ?
C3 N1 Cu1 127.6(2) . 1_544 ?
C2 N1 Cu1 126.5(2) . 1_544 ?
C3 N2 C1 107.5(3) . . ?
C3 N2 C4 125.2(3) . . ?
C1 N2 C4 127.2(3) . . ?
C16 N3 C18 107.0(3) . . ?
C16 N3 C13 126.6(3) . . ?
C18 N3 C13 126.4(3) . . ?
C16 N4 C17 105.9(3) . . ?
C16 N4 Cu4 126.7(2) . . ?
C17 N4 Cu4 127.4(2) . . ?
C21 N5 C20 105.9(3) . . ?
C21 N5 Cu3 127.6(2) . 1_645 ?
C20 N5 Cu3 125.7(2) . 1_645 ?
C21 N6 C19 106.9(3) . . ?
C21 N6 C22 127.0(3) . . ?
C19 N6 C22 126.1(3) . . ?
C34 N7 C36 106.9(3) . . ?
C34 N7 C31 126.6(3) . . ?
C36 N7 C31 126.5(3) . . ?
C34 N8 C35 105.7(3) . . ?
C34 N8 Cu2 124.1(2) . . ?
C35 N8 Cu2 130.1(2) . . ?
C10 O1 C7 118.1(2) . . ?
C28 O2 C25 119.8(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 2.5195(5) . ?
Cu1 Cu2 2.5312(7) . ?
Cu1 I1 2.5983(5) . ?
Cu2 N8 1.990(3) . ?
Cu2 I2 2.6462(5) . ?
Cu2 I3 2.7198(6) . ?
Cu2 I1 2.7352(5) . ?
Cu2 Cu3 2.7576(7) . ?
Cu3 N5 2.021(3) 1_465 ?
Cu3 Cu4 2.5761(7) . ?
Cu3 I1 2.5986(5) . ?
Cu3 I3 2.7464(6) . ?
Cu3 I4 2.7521(5) . ?
Cu4 N4 1.952(3) . ?
Cu4 I4 2.5101(6) . ?
Cu4 I3 2.5896(6) . ?
C1 C2 1.356(5) . ?
C1 N2 1.378(4) . ?
C1 H1A 0.9500 . ?
C2 N1 1.378(4) . ?
C2 H2A 0.9500 . ?
C3 N1 1.326(4) . ?
C3 N2 1.354(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(5) . ?
C4 C9 1.373(5) . ?
C4 N2 1.434(4) . ?
C5 C6 1.387(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.370(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(5) . ?
C7 O1 1.402(4) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 O1 1.382(4) . ?
C10 C11 1.386(4) . ?
C10 C15 1.386(4) . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(4) . ?
C13 N3 1.433(4) . ?
C14 C15 1.386(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N4 1.314(4) . ?
C16 N3 1.349(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.352(5) . ?
C17 N4 1.383(4) . ?
C17 H17A 0.9500 . ?
C18 N3 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.355(5) . ?
C19 N6 1.383(4) . ?
C19 H19A 0.9500 . ?
C20 N5 1.370(4) . ?
C20 H20A 0.9500 . ?
C21 N5 1.315(4) . ?
C21 N6 1.350(4) . ?
C21 H21A 0.9500 . ?
C22 C27 1.379(5) . ?
C22 C23 1.388(5) . ?
C22 N6 1.432(4) . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(5) . ?
C25 O2 1.391(4) . ?
C26 C27 1.385(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.381(5) . ?
C28 C29 1.382(5) . ?
C28 O2 1.384(4) . ?
C29 C30 1.393(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(4) . ?
C31 N7 1.432(4) . ?
C32 C33 1.382(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 N8 1.320(4) . ?
C34 N7 1.353(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.356(5) . ?
C35 N8 1.376(4) . ?
C35 H35A 0.9500 . ?
C36 N7 1.378(4) . ?
C36 H36A 0.9500 . ?
N1 Cu1 1.946(3) 1_544 ?
N5 Cu3 2.021(3) 1_645 ?
