#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:57:53 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713517.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_7713517
loop_
_publ_author_name
'Kikuchi, Kazuma'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Robust and highly emissive copper(I) halide 1D-coordination polymers with
 triphenylarsine and a series of bridging N-heteroaromatic co-ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00784G
_journal_year                    2023
_chemical_formula_moiety         'C40 H34 As2 Cu2 I2 N2'
_chemical_formula_sum            'C40 H34 As2 Cu2 I2 N2'
_chemical_formula_weight         1073.41
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-14
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.728(6)
_cell_angle_beta                 105.226(7)
_cell_angle_gamma                102.281(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7290(8)
_cell_length_b                   12.2506(9)
_cell_length_c                   15.0848(12)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.8080
_cell_measurement_theta_min      2.8200
_cell_volume                     1864.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -45.00   0.10    9.00    --   30.00  54.00 -60.00  270
  2  ω      9.00  35.00   0.10    9.00    --   30.00  54.00 -60.00  260
  3  ω    -72.00  32.50   0.10    9.00    --   30.00  54.00-180.00 1045
  4  ω    -74.00 109.00   0.10    9.00    --   30.00  54.00  60.00 1830
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0493599000
_diffrn_orient_matrix_UB_12      -0.0504485000
_diffrn_orient_matrix_UB_13      -0.0123383000
_diffrn_orient_matrix_UB_21      -0.0440943000
_diffrn_orient_matrix_UB_22      0.0294835000
_diffrn_orient_matrix_UB_23      -0.0278718000
_diffrn_orient_matrix_UB_31      0.0237033000
_diffrn_orient_matrix_UB_32      -0.0107523000
_diffrn_orient_matrix_UB_33      -0.0381897000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.2906
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15730
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.589
_diffrn_reflns_theta_min         2.754
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         11799
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.0676
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             11799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2I2(AsPh3)2(pym)]n_93K'
_cod_database_code               7713517
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C80H68As4Cu4I4N4
_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_max   0.852
_shelx_estimated_absorpt_t_min   0.398
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C31, C36, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C19, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C38, C37, N1, C40, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C38(H38), C40(H40),
 C30(H30), C29(H29), C28(H28), C27(H27), C26(H26), C37(H37), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C39(H39), C2(H2), C3(H3), C4(H4), C5(H5),
 C6(H6), C8(H8), C12(H12), C11(H11), C10(H10), C9(H9), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
3.b Fitted hexagon refined as free rotating group:
 C13(C18,C17,C16,C15,C14), C25(C30,C29,C28,C27,C26), C31(C32,C33,C34,C35,C36),
 C1(C2,C3,C4,C5,C6), C8(C7,C12,C11,C10,C9), C20(C21,C22,C23,C24,C19)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.789
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
I2 I 0.39413(7) 0.61868(6) -0.08679(5) 0.01995(18) Uani 1 1 d . . . . .
I1 I 0.33301(7) 0.55549(7) 0.54426(5) 0.02074(18) Uani 1 1 d . . . . .
As2 As 0.75450(11) 0.71094(9) 0.09895(8) 0.0165(3) Uani 1 1 d . . . . .
As1 As 0.28923(11) 0.26992(10) 0.40744(8) 0.0171(3) Uani 1 1 d . . . . .
Cu2 Cu 0.54773(13) 0.58284(12) 0.07355(10) 0.0193(3) Uani 1 1 d . . . . .
Cu1 Cu 0.41232(14) 0.45584(12) 0.41865(10) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.4399(9) 0.5981(8) 0.1648(6) 0.0176(19) Uani 1 1 d . . . . .
N1 N 0.3899(9) 0.5543(8) 0.3088(6) 0.019(2) Uani 1 1 d . . . . .
C13 C 0.3081(7) 0.1692(6) 0.3104(4) 0.018(2) Uani 1 1 d G . . . .
C18 C 0.2102(6) 0.0766(6) 0.2669(5) 0.029(3) Uani 1 1 d G . . . .
H18 H 0.131610 0.055769 0.286398 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2271(6) 0.0146(5) 0.1949(5) 0.032(3) Uani 1 1 d G . . . .
H17 H 0.160155 -0.048593 0.165139 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3420(7) 0.0452(5) 0.1663(4) 0.021(2) Uani 1 1 d G . . . .
H16 H 0.353621 0.002806 0.117106 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4400(6) 0.1377(6) 0.2098(5) 0.022(2) Uani 1 1 d G . . . .
H15 H 0.518543 0.158565 0.190331 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4230(6) 0.1997(5) 0.2819(5) 0.019(2) Uani 1 1 d G . . . .
H14 H 0.490000 0.262929 0.311590 0.023 Uiso 1 1 calc R U . . .
C38 C 0.2956(11) 0.6909(9) 0.2211(8) 0.018(2) Uani 1 1 d . . . . .
H38 H 0.242113 0.744588 0.213361 0.022 Uiso 1 1 calc R U . . .
C40 C 0.4525(11) 0.5418(10) 0.2424(8) 0.021(2) Uani 1 1 d . . . . .
H40 H 0.508638 0.490164 0.251263 0.026 Uiso 1 1 calc R U . . .
C25 C 0.8570(6) 0.6803(6) 0.0146(4) 0.016(2) Uani 1 1 d G . . . .
C30 C 0.9805(6) 0.6542(6) 0.0451(4) 0.022(2) Uani 1 1 d G . . . .
H30 H 1.020249 0.653433 0.109158 0.026 Uiso 1 1 calc R U . . .
C29 C 1.0458(5) 0.6293(6) -0.0183(5) 0.029(3) Uani 1 1 d G . . . .
H29 H 1.130227 0.611503 0.002556 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9877(7) 0.6305(6) -0.1121(4) 0.022(2) Uani 1 1 d G . . . .
H28 H 1.032358 0.613480 -0.155351 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8642(7) 0.6566(6) -0.1425(3) 0.027(3) Uani 1 1 d G . . . .
H27 H 0.824509 0.657387 -0.206656 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7989(5) 0.6815(6) -0.0792(5) 0.018(2) Uani 1 1 d G . . . .
H26 H 0.714529 0.699318 -0.100055 0.021 Uiso 1 1 calc R U . . .
C37 C 0.3100(11) 0.6285(9) 0.2974(8) 0.021(2) Uani 1 1 d . . . . .
H37 H 0.264040 0.637558 0.341898 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8821(7) 0.7159(6) 0.2211(4) 0.018(2) Uani 1 1 d G . . . .
C32 C 0.9696(8) 0.8137(5) 0.2653(5) 0.028(3) Uani 1 1 d G . . . .
H32 H 0.971490 0.882028 0.236065 0.034 Uiso 1 1 calc R U . . .
C33 C 1.0542(7) 0.8115(5) 0.3523(5) 0.028(3) Uani 1 1 d G . . . .
H33 H 1.113909 0.878306 0.382499 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0513(7) 0.7115(6) 0.3951(4) 0.024(3) Uani 1 1 d G . . . .
H34 H 1.109133 0.710006 0.454535 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9639(7) 0.6138(5) 0.3509(5) 0.027(3) Uani 1 1 d G . . . .
H35 H 0.961938 0.545428 0.380138 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8793(7) 0.6160(5) 0.2639(5) 0.028(3) Uani 1 1 d G . . . .
H36 H 0.819517 0.549148 0.233704 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3619(11) 0.6729(9) 0.1556(8) 0.017(2) Uani 1 1 d . . . . .
H39 H 0.351654 0.714918 0.102644 0.020 Uiso 1 1 calc R U . . .
C1 C 0.0961(5) 0.2327(6) 0.3913(5) 0.018(2) Uani 1 1 d G . . . .
C2 C 0.0255(7) 0.3118(5) 0.3538(5) 0.020(3) Uani 1 1 d G . . . .
H2 H 0.071014 0.382393 0.340614 0.024 Uiso 1 1 calc R U . . .
C3 C -0.1118(7) 0.2875(6) 0.3357(5) 0.029(3) Uani 1 1 d G . . . .
H3 H -0.160050 0.341540 0.310168 0.035 Uiso 1 1 calc R U . . .
C4 C -0.1784(5) 0.1842(7) 0.3551(6) 0.030(3) Uani 1 1 d G . . . .
H4 H -0.272215 0.167610 0.342721 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1078(7) 0.1051(5) 0.3925(6) 0.029(3) Uani 1 1 d G . . . .
H5 H -0.153317 0.034532 0.405720 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0295(7) 0.1294(5) 0.4106(6) 0.028(3) Uani 1 1 d G . . . .
H6 H 0.077747 0.075384 0.436167 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4449(8) 0.1351(7) 0.5302(5) 0.034(3) Uani 1 1 d G . . . .
H8 H 0.480100 0.124315 0.479935 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3487(7) 0.1974(6) 0.5210(4) 0.021(3) Uani 1 1 d G . . . .
C12 C 0.2973(6) 0.2132(6) 0.5945(5) 0.021(3) Uani 1 1 d G . . . .
H12 H 0.231468 0.255805 0.588191 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3421(7) 0.1666(6) 0.6771(4) 0.024(3) Uani 1 1 d G . . . .
H11 H 0.306910 0.177383 0.727372 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4383(8) 0.1043(6) 0.6863(4) 0.026(3) Uani 1 1 d G . . . .
H10 H 0.468946 0.072427 0.742836 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4898(7) 0.0885(6) 0.6128(6) 0.034(3) Uani 1 1 d G . . . .
H9 H 0.555543 0.045891 0.619119 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8721(6) 0.9442(6) 0.0723(6) 0.023(3) Uani 1 1 d G . . . .
H20 H 0.946597 0.916740 0.067381 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8758(6) 1.0582(5) 0.0698(6) 0.025(3) Uani 1 1 d G . . . .
H21 H 0.952806 1.108663 0.063252 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7667(7) 1.0984(4) 0.0770(6) 0.021(2) Uani 1 1 d G . . . .
H22 H 0.769257 1.176272 0.075315 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6540(6) 1.0245(6) 0.0866(6) 0.029(3) Uani 1 1 d G . . . .
H23 H 0.579497 1.051959 0.091507 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6503(6) 0.9105(5) 0.0891(5) 0.020(2) Uani 1 1 d G . . . .
H24 H 0.573285 0.860036 0.095636 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7594(7) 0.8703(4) 0.0819(5) 0.021(2) Uani 1 1 d G . . . .
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'
As As 0.0499 2.0058 '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'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 -1 0.1060
-6 -12 -7 0.0537
14 2 -10 0.0184
-15 3 8 0.0092
6 13 5 0.0364
13 -1 6 0.0425
3 -17 -5 0.0073
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
Cu2 I2 Cu2 63.84(6) . 2_665 ?
Cu1 I1 Cu1 61.29(6) . 2_666 ?
C25 As2 Cu2 113.2(2) . . ?
C25 As2 C31 102.4(3) . . ?
C31 As2 Cu2 116.8(2) . . ?
C19 As2 Cu2 119.5(2) . . ?
C19 As2 C25 100.1(3) . . ?
C19 As2 C31 102.3(3) . . ?
C13 As1 Cu1 115.4(2) . . ?
C1 As1 Cu1 122.5(2) . . ?
C1 As1 C13 102.1(3) . . ?
C7 As1 Cu1 110.6(2) . . ?
C7 As1 C13 103.6(3) . . ?
C7 As1 C1 100.2(3) . . ?
I2 Cu2 I2 116.16(6) . 2_665 ?
I2 Cu2 Cu2 57.67(5) 2_665 2_665 ?
I2 Cu2 Cu2 58.49(5) . 2_665 ?
As2 Cu2 I2 104.96(6) . 2_665 ?
As2 Cu2 I2 107.97(6) . . ?
As2 Cu2 Cu2 122.38(8) . 2_665 ?
N2 Cu2 I2 107.7(3) . 2_665 ?
N2 Cu2 I2 104.0(3) . . ?
N2 Cu2 As2 116.5(3) . . ?
N2 Cu2 Cu2 121.1(3) . 2_665 ?
I1 Cu1 I1 118.71(6) . 2_666 ?
I1 Cu1 Cu1 58.93(5) 2_666 2_666 ?
I1 Cu1 Cu1 59.78(6) . 2_666 ?
As1 Cu1 I1 106.31(6) . 2_666 ?
As1 Cu1 I1 102.66(6) . . ?
As1 Cu1 Cu1 119.39(8) . 2_666 ?
N1 Cu1 I1 105.2(3) . . ?
N1 Cu1 I1 103.1(3) . 2_666 ?
N1 Cu1 As1 121.9(3) . . ?
N1 Cu1 Cu1 118.7(3) . 2_666 ?
C40 N2 Cu2 121.9(8) . . ?
C39 N2 Cu2 121.6(7) . . ?
C39 N2 C40 116.2(9) . . ?
C40 N1 Cu1 119.2(8) . . ?
C37 N1 Cu1 122.3(7) . . ?
C37 N1 C40 118.4(10) . . ?
C18 C13 As1 123.5(4) . . ?
C18 C13 C14 120.0 . . ?
C14 C13 As1 116.4(4) . . ?
C13 C18 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C37 C38 C39 118.3(11) . . ?
N2 C40 N1 124.4(11) . . ?
C30 C25 As2 122.8(4) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 As2 117.2(4) . . ?
C29 C30 C25 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
N1 C37 C38 120.2(10) . . ?
C32 C31 As2 123.1(4) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 As2 116.8(4) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
N2 C39 C38 122.5(10) . . ?
C2 C1 As1 117.5(4) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 As1 122.4(4) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C7 As1 121.0(4) . . ?
C12 C7 As1 118.9(4) . . ?
C12 C7 C8 120.0 . . ?
C7 C12 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C19 C24 C23 120.0 . . ?
C20 C19 As2 121.9(4) . . ?
C24 C19 As2 117.7(4) . . ?
C24 C19 C20 120.0 . . ?
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
I2 Cu2 2.6457(16) . ?
I2 Cu2 2.6694(16) 2_665 ?
I1 Cu1 2.6523(17) . ?
I1 Cu1 2.6755(16) 2_666 ?
As2 Cu2 2.3639(17) . ?
As2 C25 1.967(5) . ?
As2 C31 1.978(5) . ?
As2 C19 1.964(5) . ?
As1 Cu1 2.3566(18) . ?
As1 C13 1.981(5) . ?
As1 C1 1.972(5) . ?
As1 C7 1.958(5) . ?
Cu2 Cu2 2.811(3) 2_665 ?
Cu2 N2 2.048(9) . ?
Cu1 Cu1 2.716(3) 2_666 ?
Cu1 N1 2.055(9) . ?
N2 C40 1.357(13) . ?
N2 C39 1.352(13) . ?
N1 C40 1.368(13) . ?
N1 C37 1.359(13) . ?
C13 C18 1.3900 . ?
C13 C14 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C38 C37 1.382(14) . ?
C38 C39 1.401(14) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C19 1.3900 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9998 1.9998 -0.9995 0.0102 0.1750 -0.0307
-5.8936 -11.7176 -6.7097 0.9648 0.1014 0.2425
14.0440 1.5682 -10.2404 -0.6460 -0.2876 0.7071
-14.9861 3.2545 8.2978 0.4731 0.5255 -0.7071
5.6735 12.8278 4.5939 -0.9839 0.0000 -0.1789
12.6218 -0.5903 5.9919 -0.6672 -0.7410 0.0767
2.5570 -16.5176 -5.4727 0.7746 -0.4472 0.4472
