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#$Date: 2024-02-04 14:15:01 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714738.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_7714738
loop_
_publ_author_name
'Galimova, Milyausha F.'
'Zueva, Ekaterina M.'
'Petrova, Maria M.'
'Dobrynin, Alexey B.'
'Kolesnikov, Ilya E.'
'Musina, Elvira I.'
'Musin, Rustem R.'
'Karasik, Andrey A.'
'Sinyashin, Oleg G.'
_publ_section_title
;
 Design of luminescent complexes with different
 Cu₄I₄ cores based on pyridyl phenoxarsines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1087
_journal_page_last               1098
_journal_paper_doi               10.1039/d3dt03273f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C72 H56 As4 Cu8 I8 N4 O4'
_chemical_formula_weight         2864.40
_chemical_name_systematic
'Di-μ-iodo-di-μ4-iodo-bis-[μ-4-methyl-6-(10H-phenoxarsinin-10-yl)pyridine-As,N]-tetracopper (I)'
_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-2014/7
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                117.28(3)
_cell_angle_beta                 110.95(3)
_cell_angle_gamma                90.70(3)
_cell_formula_units_Z            1
_cell_length_a                   12.740(3)
_cell_length_b                   12.961(3)
_cell_length_c                   14.868(3)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.24
_cell_volume                     1991.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    6.891
_exptl_absorpt_correction_T_max  0.433001
_exptl_absorpt_correction_T_min  0.328879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.048
_refine_diff_density_max         3.011
_refine_diff_density_min         -3.454
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0474
_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)+(0.0192P)²+41.4716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12844
_reflns_number_total             14251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03273f2.cif
_cod_data_source_block           m103_tw2_4z_a
_cod_depositor_comments
'Adding full bibliography for 7714737--7714744.cif.'
_cod_original_cell_volume        1991.4(10)
_cod_database_code               7714738
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.299
_shelx_estimated_absorpt_t_max   0.733
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
C1 C 0.3406(7) 0.4250(8) 0.1761(7) 0.0153(18) Uani 1 1 d . . . . .
C2 C 0.2317(8) 0.3740(8) 0.0869(7) 0.0159(18) Uani 1 1 d . . . . .
H2 H 0.1862 0.4222 0.0675 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1922(8) 0.2513(9) 0.0276(9) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.1199 0.2174 -0.0309 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2606(9) 0.1808(9) 0.0559(10) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.2350 0.0987 0.0144 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3672(10) 0.2294(10) 0.1452(10) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.4121 0.1810 0.1649 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4049(8) 0.3514(9) 0.2042(8) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.5448(8) 0.5013(9) 0.3864(8) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.6241(9) 0.5082(9) 0.4806(9) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.6499 0.4407 0.4784 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6668(9) 0.6162(10) 0.5803(9) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.7235 0.6215 0.6436 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6244(8) 0.7148(9) 0.5841(8) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.6497 0.7859 0.6510 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5452(8) 0.7083(8) 0.4899(8) 0.0190(19) Uani 1 1 d . . . . .
H11 H 0.5180 0.7758 0.4935 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5042(8) 0.6034(8) 0.3889(8) 0.0181(19) Uani 1 1 d . . . . .
C13 C 0.4939(7) 0.6148(8) 0.1894(7) 0.0165(18) Uani 1 1 d . . . . .
C14 C 0.5311(10) 0.6943(11) 0.0907(9) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.5123 0.7384 0.0545 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6282(10) 0.6465(11) 0.0960(11) 0.045(4) Uani 1 1 d . . . . .
H15 H 0.6725 0.6578 0.0620 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6610(9) 0.5825(11) 0.1504(10) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.5914(8) 0.5656(9) 0.1955(8) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.6087 0.5206 0.2308 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7677(10) 0.5304(13) 0.1582(11) 0.050(4) Uani 1 1 d . . . . .
H18A H 0.7455 0.4453 0.1157 0.075 Uiso 1 1 calc R U . . .
H18B H 0.8143 0.5545 0.2343 0.075 Uiso 1 1 calc R U . . .
H18C H 0.8109 0.5584 0.1295 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2565(7) 0.7879(8) 0.5420(7) 0.0161(18) Uani 1 1 d . . . . .
C22 C 0.3417(8) 0.8916(8) 0.6026(8) 0.0174(18) Uani 1 1 d . . . . .
H22 H 0.3623 0.9245 0.5658 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3959(8) 0.9458(9) 0.7171(8) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.4533 1.0141 0.7565 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3653(9) 0.8992(9) 0.7723(8) 0.024(2) Uani 1 1 d . . . . .
H24 H 0.4004 0.9364 0.8493 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2826(9) 0.7977(10) 0.7133(8) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.2611 0.7671 0.7512 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2296(8) 0.7386(8) 0.5983(8) 0.020(2) Uani 1 1 d . . . . .
C27 C 0.1106(8) 0.5510(9) 0.4399(8) 0.023(2) Uani 1 1 d . . . . .
C28 C 0.0657(9) 0.4367(9) 0.4159(9) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.0702 0.4228 0.4731 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0153(9) 0.3463(9) 0.3076(9) 0.024(2) Uani 1 1 d . . . . .
H29 H -0.0191 0.2728 0.2917 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0147(9) 0.3627(9) 0.2214(9) 0.027(2) Uani 1 1 d . . . . .
H30 H -0.0166 0.3003 0.1487 0.033 Uiso 1 1 calc R U . . .
C31 C 0.0622(8) 0.4747(8) 0.2468(8) 0.020(2) Uani 1 1 d . . . . .
H31 H 0.0624 0.4868 0.1899 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1093(8) 0.5691(8) 0.3550(7) 0.0177(19) Uani 1 1 d . . . . .
C33 C 0.0435(8) 0.8003(8) 0.3785(8) 0.020(2) Uani 1 1 d . . . . .
C34 C -0.0617(9) 0.9163(9) 0.3196(9) 0.027(2) Uani 1 1 d . . . . .
H34 H -0.0728 0.9624 0.2855 0.033 Uiso 1 1 calc R U . . .
C35 C -0.1402(9) 0.9040(10) 0.3617(10) 0.035(3) Uani 1 1 d . . . . .
H35 H -0.2027 0.9404 0.3539 0.042 Uiso 1 1 calc R U . . .
C36 C -0.1256(9) 0.8396(9) 0.4136(9) 0.031(3) Uani 1 1 d . . . . .
C37 C -0.0313(8) 0.7865(9) 0.4234(9) 0.026(2) Uani 1 1 d . . . . .
H37 H -0.0181 0.7422 0.4595 0.031 Uiso 1 1 calc R U . . .
C38 C -0.2081(10) 0.8247(11) 0.4627(10) 0.041(3) Uani 1 1 d . . . . .
H38A H -0.2085 0.7503 0.4620 0.062 Uiso 1 1 calc R U . . .
H38B H -0.2842 0.8262 0.4194 0.062 Uiso 1 1 calc R U . . .
H38C H -0.1831 0.8885 0.5377 0.062 Uiso 1 1 calc R U . . .
N1 N 0.4628(7) 0.6781(7) 0.1374(7) 0.0216(18) Uani 1 1 d . . . . .
N2 N 0.0305(7) 0.8634(7) 0.3264(7) 0.0203(17) Uani 1 1 d . . . . .
O1 O 0.5132(6) 0.3918(6) 0.2928(6) 0.0335(19) Uani 1 1 d . . . . .
O2 O 0.1507(7) 0.6346(7) 0.5504(6) 0.0319(19) Uani 1 1 d . . . . .
Cu1 Cu 0.26513(9) 0.72421(10) 0.27283(9) 0.01152(19) Uani 1 1 d . . . . .
Cu2 Cu 0.12869(12) 0.88107(13) 0.25105(12) 0.0291(3) Uani 1 1 d . . . . .
Cu3 Cu 0.2283(11) 0.9304(9) 0.1510(13) 0.042(2) Uani 0.50(3) 1 d . . P A 1
Cu3A Cu 0.1824(11) 0.8847(12) 0.1001(10) 0.041(2) Uani 0.50(3) 1 d . . P A 2
Cu4 Cu 0.32953(12) 0.76301(13) 0.13282(12) 0.0296(3) Uani 1 1 d . . . . .
As1 As 0.39386(7) 0.59559(8) 0.25717(7) 0.01221(18) Uani 1 1 d . . . . .
As2 As 0.17497(7) 0.72130(8) 0.38427(7) 0.01403(19) Uani 1 1 d . . . . .
I1 I 0.36828(5) 0.94174(5) 0.34885(5) 0.01455(12) Uani 1 1 d . . . . .
I2 I 0.10633(5) 0.66028(5) 0.07354(5) 0.01471(12) Uani 1 1 d . . . . .
I3 I 0.06912(7) 1.03210(7) 0.17620(7) 0.0375(2) Uani 1 1 d . . . . .
I4 I 0.31119(7) 0.85994(7) 0.00761(6) 0.03250(18) 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C6 C1 C2 118.6(8) . . ?
C6 C1 As1 122.1(7) . . ?
C2 C1 As1 119.2(6) . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.4(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.4(10) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C1 C6 C5 122.0(9) . . ?
C1 C6 O1 123.9(9) . . ?
C5 C6 O1 114.1(9) . . ?
C8 C7 O1 115.0(9) . . ?
C8 C7 C12 120.3(9) . . ?
O1 C7 C12 124.7(9) . . ?
C7 C8 C9 120.5(10) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.5(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.6(9) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.0(9) . . ?
C11 C12 As1 121.2(7) . . ?
C7 C12 As1 120.8(7) . . ?
N1 C13 C17 122.5(9) . . ?
N1 C13 As1 115.8(6) . . ?
C17 C13 As1 121.7(8) . . ?
N1 C14 C15 121.1(13) . . ?
N1 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.7(11) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 116.7(11) . . ?
C17 C16 C18 120.8(13) . . ?
C15 C16 C18 122.5(12) . . ?
C16 C17 C13 120.7(11) . . ?
C16 C17 H17 119.6 . . ?
C13 C17 H17 119.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 118.7(8) . . ?
C26 C21 As2 121.7(7) . . ?
C22 C21 As2 119.6(7) . . ?
C23 C22 C21 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.3(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.2(9) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.1(10) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
O2 C26 C21 125.8(8) . . ?
O2 C26 C25 115.2(9) . . ?
C21 C26 C25 119.0(9) . . ?
O2 C27 C32 126.8(9) . . ?
O2 C27 C28 113.5(9) . . ?
C32 C27 C28 119.7(9) . . ?
C29 C28 C27 119.6(10) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.2(9) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 118.3(9) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C32 121.8(9) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C31 119.3(9) . . ?
C27 C32 As2 121.2(7) . . ?
C31 C32 As2 119.6(7) . . ?
N2 C33 C37 123.7(10) . . ?
N2 C33 As2 115.3(7) . . ?
C37 C33 As2 121.0(8) . . ?
N2 C34 C35 122.8(11) . . ?
N2 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 120.3(11) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 118.1(11) . . ?
C35 C36 C38 122.5(11) . . ?
C37 C36 C38 119.4(12) . . ?
C36 C37 C33 119.2(12) . . ?
C36 C37 H37 120.4 . . ?
C33 C37 H37 120.4 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 N1 C14 117.2(10) . . ?
C13 N1 Cu4 125.7(6) . . ?
C14 N1 Cu4 116.9(8) . . ?
C33 N2 C34 115.9(9) . . ?
C33 N2 Cu2 126.7(6) . . ?
C34 N2 Cu2 117.4(7) . . ?
C7 O1 C6 122.6(7) . . ?
C27 O2 C26 123.0(8) . . ?
As2 Cu1 As1 111.73(5) . . ?
As2 Cu1 I1 110.38(6) . . ?
As1 Cu1 I1 111.21(5) . . ?
As2 Cu1 I2 108.93(5) . . ?
As1 Cu1 I2 109.36(6) . . ?
I1 Cu1 I2 104.99(6) . . ?
As2 Cu1 Cu4 164.88(6) . . ?
As1 Cu1 Cu4 83.26(5) . . ?
I1 Cu1 Cu4 63.56(5) . . ?
I2 Cu1 Cu4 62.12(5) . . ?
As2 Cu1 Cu2 83.23(5) . . ?
As1 Cu1 Cu2 164.96(6) . . ?
I1 Cu1 Cu2 62.48(5) . . ?
I2 Cu1 Cu2 62.19(5) . . ?
Cu4 Cu1 Cu2 81.74(5) . . ?
N2 Cu2 Cu3 169.1(3) . . ?
N2 Cu2 Cu3A 159.6(4) . . ?
N2 Cu2 I3 112.2(2) . . ?
Cu3 Cu2 I3 56.93(13) . . ?
Cu3A Cu2 I3 56.96(13) . . ?
N2 Cu2 Cu1 98.8(2) . . ?
Cu3 Cu2 Cu1 92.15(13) . . ?
Cu3A Cu2 Cu1 93.21(11) . . ?
I3 Cu2 Cu1 149.06(6) . . ?
N2 Cu2 I2 109.3(2) . . ?
Cu3 Cu2 I2 76.5(3) . . ?
Cu3A Cu2 I2 64.1(3) . . ?
I3 Cu2 I2 108.82(6) . . ?
Cu1 Cu2 I2 57.05(5) . . ?
N2 Cu2 I1 124.2(2) . . ?
Cu3 Cu2 I1 62.6(4) . . ?
Cu3A Cu2 I1 76.2(3) . . ?
I3 Cu2 I1 103.70(6) . . ?
Cu1 Cu2 I1 56.57(5) . . ?
I2 Cu2 I1 97.11(6) . . ?
I3 Cu3 Cu4 152.4(3) . . ?
I3 Cu3 I4 135.2(5) . . ?
Cu4 Cu3 I4 63.39(13) . . ?
I3 Cu3 Cu2 64.04(11) . . ?
Cu4 Cu3 Cu2 90.75(15) . . ?
I4 Cu3 Cu2 148.8(4) . . ?
I3 Cu3 I1 109.1(4) . . ?
Cu4 Cu3 I1 64.4(2) . . ?
I4 Cu3 I1 114.3(3) . . ?
Cu2 Cu3 I1 63.1(2) . . ?
I4 Cu3A I3 138.9(4) . . ?
I4 Cu3A Cu4 64.23(11) . . ?
I3 Cu3A Cu4 148.0(4) . . ?
I4 Cu3A Cu2 151.9(3) . . ?
I3 Cu3A Cu2 62.95(12) . . ?
Cu4 Cu3A Cu2 88.96(14) . . ?
I4 Cu3A I2 108.4(3) . . ?
I3 Cu3A I2 111.2(3) . . ?
Cu4 Cu3A I2 61.64(19) . . ?
Cu2 Cu3A I2 61.29(18) . . ?
N1 Cu4 Cu3 157.5(4) . . ?
N1 Cu4 Cu3A 165.5(3) . . ?
N1 Cu4 I4 109.4(2) . . ?
Cu3 Cu4 I4 58.74(19) . . ?
Cu3A Cu4 I4 56.20(11) . . ?
N1 Cu4 Cu1 99.1(2) . . ?
Cu3 Cu4 Cu1 93.59(15) . . ?
Cu3A Cu4 Cu1 95.24(11) . . ?
I4 Cu4 Cu1 151.40(7) . . ?
N1 Cu4 I2 125.0(2) . . ?
Cu3 Cu4 I2 77.4(3) . . ?
Cu3A Cu4 I2 65.1(3) . . ?
I4 Cu4 I2 105.27(6) . . ?
Cu1 Cu4 I2 57.46(5) . . ?
N1 Cu4 I1 109.9(2) . . ?
Cu3 Cu4 I1 62.6(4) . . ?
Cu3A Cu4 I1 76.6(3) . . ?
I4 Cu4 I1 109.36(6) . . ?
Cu1 Cu4 I1 56.44(4) . . ?
I2 Cu4 I1 96.71(6) . . ?
C12 As1 C1 95.8(4) . . ?
C12 As1 C13 101.2(4) . . ?
C1 As1 C13 101.3(4) . . ?
C12 As1 Cu1 119.1(3) . . ?
C1 As1 Cu1 121.6(3) . . ?
C13 As1 Cu1 114.2(3) . . ?
C32 As2 C21 96.3(4) . . ?
C32 As2 C33 101.7(4) . . ?
C21 As2 C33 100.3(4) . . ?
C32 As2 Cu1 117.7(3) . . ?
C21 As2 Cu1 122.3(3) . . ?
C33 As2 Cu1 114.8(3) . . ?
Cu1 I1 Cu3 89.7(2) . . ?
Cu1 I1 Cu2 60.95(5) . . ?
Cu3 I1 Cu2 54.27(15) . . ?
Cu1 I1 Cu4 60.00(5) . . ?
Cu3 I1 Cu4 52.98(16) . . ?
Cu2 I1 Cu4 79.41(6) . . ?
Cu1 I2 Cu4 60.43(5) . . ?
Cu1 I2 Cu2 60.76(5) . . ?
Cu4 I2 Cu2 80.28(6) . . ?
Cu1 I2 Cu3A 89.7(3) . . ?
Cu4 I2 Cu3A 53.23(17) . . ?
Cu2 I2 Cu3A 54.62(17) . . ?
Cu3 I3 Cu2 59.03(12) . . ?
Cu3A I3 Cu2 60.09(10) . . ?
Cu3A I4 Cu4 59.57(10) . . ?
Cu3 I4 Cu4 57.88(12) . . ?
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
C1 C6 1.376(13) . ?
C1 C2 1.407(12) . ?
C1 As1 1.933(9) . ?
C2 C3 1.392(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(14) . ?
C5 H5 0.9300 . ?
C6 O1 1.402(11) . ?
C7 C8 1.363(14) . ?
C7 O1 1.374(12) . ?
C7 C12 1.416(13) . ?
C8 C9 1.398(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(13) . ?
C11 H11 0.9300 . ?
C12 As1 1.915(9) . ?
C13 N1 1.340(13) . ?
C13 C17 1.396(13) . ?
C13 As1 1.961(9) . ?
C14 N1 1.360(13) . ?
C14 C15 1.384(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(16) . ?
C16 C18 1.517(16) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C26 1.384(13) . ?
C21 C22 1.397(12) . ?
C21 As2 1.925(9) . ?
C22 C23 1.385(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(14) . ?
C25 H25 0.9300 . ?
C26 O2 1.382(11) . ?
C27 O2 1.374(11) . ?
C27 C32 1.381(14) . ?
C27 C28 1.413(14) . ?
C28 C29 1.376(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(12) . ?
C31 H31 0.9300 . ?
C32 As2 1.921(10) . ?
C33 N2 1.339(13) . ?
C33 C37 1.394(14) . ?
C33 As2 1.970(10) . ?
C34 N2 1.363(13) . ?
C34 C35 1.397(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.348(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(15) . ?
C36 C38 1.532(15) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 Cu4 2.032(9) . ?
N2 Cu2 2.025(8) . ?
Cu1 As2 2.3415(15) . ?
Cu1 As1 2.3468(15) . ?
Cu1 I1 2.6231(17) . ?
Cu1 I2 2.6422(18) . ?
Cu1 Cu4 2.7260(17) . ?
Cu1 Cu2 2.7474(19) . ?
Cu2 Cu3 2.537(5) . ?
Cu2 Cu3A 2.589(4) . ?
Cu2 I3 2.6600(17) . ?
Cu2 I2 2.785(2) . ?
Cu2 I1 2.7873(19) . ?
Cu3 I3 2.479(5) . ?
Cu3 Cu4 2.495(4) . ?
Cu3 I4 2.518(7) . ?
Cu3 I1 2.775(15) . ?
Cu3A I4 2.430(4) . ?
Cu3A I3 2.504(6) . ?
Cu3A Cu4 2.522(4) . ?
Cu3A I2 2.856(12) . ?
Cu4 I4 2.6340(15) . ?
Cu4 I2 2.7704(19) . ?
Cu4 I1 2.819(2) . ?
