#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:57:53 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713514.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_7713514
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             2023-06-20
_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                92.592(11)
_cell_angle_beta                 104.505(13)
_cell_angle_gamma                102.386(11)
_cell_formula_units_Z            2
_cell_length_a                   10.6943(15)
_cell_length_b                   12.4420(16)
_cell_length_c                   15.200(2)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      19.2960
_cell_measurement_theta_min      2.8770
_cell_volume                     1902.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_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      298.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -43.96   0.12   13.00    --   30.00  54.00-180.00  242
  2  ω     11.00  36.08   0.12   13.00    --   30.00  54.00-180.00  209
  3  ω    -73.00 111.08   0.12   13.00    --   30.00  54.00 -60.00 1534
  4  ω    -71.00  34.00   0.12   13.00    --   30.00  54.00  60.00  875
;
_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      -0.0286974000
_diffrn_orient_matrix_UB_12      -0.0554304000
_diffrn_orient_matrix_UB_13      0.0053316000
_diffrn_orient_matrix_UB_21      -0.0634946000
_diffrn_orient_matrix_UB_22      0.0068840000
_diffrn_orient_matrix_UB_23      -0.0236514000
_diffrn_orient_matrix_UB_31      0.0104412000
_diffrn_orient_matrix_UB_32      -0.0180136000
_diffrn_orient_matrix_UB_33      -0.0419683000
_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  0.1194
_diffrn_reflns_av_unetI/netI     0.2350
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8621
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.046
_diffrn_reflns_theta_max         23.046
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.499
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.874
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0701
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2286
_reflns_number_total             5288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2I2(AsPh3)2(pym)]n_298K'
_cod_original_cell_volume        1901.9(5)
_cod_database_code               7713514
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsCuIN
_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   0.841
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C20, C19, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C25, C30, C29, C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C32, C31, C36, C35, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, N2, C40, N1, C37, C38
 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:
 C39(H39), C2(H2), C30(H30), C18(H18), C40(H40), C38(H38), C36(H36), C14(H14),
 C3(H3), C24(H24), C15(H15), C10(H10), C8(H8), C23(H23), C32(H32), C29(H29),
 C28(H28), C12(H12), C20(H20), C33(H33), C27(H27), C17(H17), C34(H34), C6(H6),
 C37(H37), C26(H26), C21(H21), C4(H4), C22(H22), C11(H11), C9(H9), C16(H16),
 C35(H35), C5(H5)
;
_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 2.838
_oxdiff_exptl_absorpt_empirical_full_min 0.477
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 0.39562(15) 0.61668(12) -0.08132(9) 0.0525(5) Uani 1 1 d . . . . .
I1 I 0.33285(15) 0.55426(12) 0.54436(9) 0.0569(5) Uani 1 1 d . . . . .
As2 As 0.7555(2) 0.70941(17) 0.10352(14) 0.0455(6) Uani 1 1 d . . . . .
As1 As 0.2910(2) 0.27010(17) 0.40443(14) 0.0476(6) Uani 1 1 d . . . . .
Cu2 Cu 0.5489(3) 0.5819(2) 0.07629(17) 0.0534(8) Uani 1 1 d . . . . .
Cu1 Cu 0.4131(3) 0.4544(2) 0.41812(17) 0.0530(8) Uani 1 1 d . . . . .
N2 N 0.4380(15) 0.5940(14) 0.1680(10) 0.046(4) Uani 1 1 d . . . . .
N1 N 0.3900(17) 0.5475(15) 0.3088(10) 0.053(5) Uani 1 1 d . . . . .
C1 C 0.349(2) 0.1990(14) 0.5175(12) 0.040(5) Uani 1 1 d . . . . .
C19 C 0.860(2) 0.6783(15) 0.0215(13) 0.043(5) Uani 1 1 d . . . . .
C39 C 0.359(2) 0.6623(18) 0.1583(14) 0.057(6) Uani 1 1 d . . . . .
H39 H 0.346763 0.700441 0.106758 0.069 Uiso 1 1 calc R U . . .
C13 C 0.099(2) 0.2348(17) 0.3868(13) 0.047(5) Uani 1 1 d . . . . .
C2 C 0.304(2) 0.2126(16) 0.5898(12) 0.053(6) Uani 1 1 d . . . . .
H2 H 0.240622 0.254410 0.586458 0.064 Uiso 1 1 calc R U . . .
C30 C 0.654(2) 0.9074(17) 0.0978(12) 0.050(5) Uani 1 1 d . . . . .
H30 H 0.578846 0.858716 0.105525 0.060 Uiso 1 1 calc R U . . .
C18 C 0.034(2) 0.1339(18) 0.4065(15) 0.066(6) Uani 1 1 d . . . . .
H18 H 0.082006 0.083848 0.432356 0.079 Uiso 1 1 calc R U . . .
C25 C 0.765(2) 0.8651(16) 0.0918(13) 0.050(5) Uani 1 1 d . . . . .
C40 C 0.453(2) 0.5396(18) 0.2446(13) 0.057(6) Uani 1 1 d . . . . .
H40 H 0.512402 0.493559 0.252529 0.069 Uiso 1 1 calc R U . . .
C38 C 0.293(2) 0.6784(19) 0.2257(13) 0.059(6) Uani 1 1 d . . . . .
H38 H 0.238245 0.728329 0.220023 0.071 Uiso 1 1 calc R U . . .
C36 C 0.881(2) 0.6180(19) 0.2642(14) 0.060(6) Uani 1 1 d . . . . .
H36 H 0.820636 0.552926 0.235527 0.072 Uiso 1 1 calc R U . . .
C14 C 0.029(2) 0.3050(18) 0.3532(13) 0.056(5) Uani 1 1 d . . . . .
H14 H 0.075244 0.373377 0.342753 0.067 Uiso 1 1 calc R U . . .
C3 C 0.346(2) 0.1677(18) 0.6692(13) 0.058(6) Uani 1 1 d . . . . .
H3 H 0.309599 0.175733 0.717865 0.070 Uiso 1 1 calc R U . . .
C7 C 0.307(2) 0.1690(17) 0.3068(14) 0.054(5) Uani 1 1 d . . . . .
C24 C 0.798(2) 0.6777(19) -0.0731(13) 0.072(7) Uani 1 1 d . . . . .
H24 H 0.714605 0.692577 -0.092433 0.087 Uiso 1 1 calc R U . . .
C31 C 0.881(2) 0.7118(18) 0.2217(12) 0.049(5) Uani 1 1 d . . . . .
C15 C -0.106(2) 0.287(2) 0.3322(14) 0.065(6) Uani 1 1 d . . . . .
H15 H -0.151196 0.337974 0.304960 0.078 Uiso 1 1 calc R U . . .
C10 C 0.337(2) 0.0444(17) 0.1623(14) 0.061(6) Uani 1 1 d . . . . .
H10 H 0.343526 0.004205 0.111239 0.073 Uiso 1 1 calc R U . . .
C8 C 0.217(2) 0.0711(19) 0.2717(16) 0.078(8) Uani 1 1 d . . . . .
H8 H 0.145630 0.045685 0.295725 0.093 Uiso 1 1 calc R U . . .
C23 C 0.867(2) 0.654(2) -0.1365(14) 0.075(7) Uani 1 1 d . . . . .
H23 H 0.827389 0.652459 -0.198705 0.090 Uiso 1 1 calc R U . . .
C32 C 0.967(2) 0.8127(18) 0.2695(13) 0.060(6) Uani 1 1 d . . . . .
H32 H 0.968176 0.880097 0.245319 0.072 Uiso 1 1 calc R U . . .
C29 C 0.651(3) 1.0196(18) 0.0926(17) 0.082(8) Uani 1 1 d . . . . .
H29 H 0.576496 1.045604 0.093825 0.098 Uiso 1 1 calc R U . . .
C28 C 0.767(2) 1.0885(19) 0.0857(15) 0.072(7) Uani 1 1 d . . . . .
H28 H 0.770142 1.163653 0.084204 0.086 Uiso 1 1 calc R U . . .
C12 C 0.417(2) 0.2054(18) 0.2744(15) 0.072(8) Uani 1 1 d . . . . .
H12 H 0.479755 0.270494 0.299826 0.087 Uiso 1 1 calc R U . . .
C20 C 0.976(3) 0.655(2) 0.0462(16) 0.086(9) Uani 1 1 d . . . . .
H20 H 1.015284 0.653859 0.107964 0.104 Uiso 1 1 calc R U . . .
C33 C 1.054(2) 0.804(2) 0.3572(14) 0.074(7) Uani 1 1 d . . . . .
H33 H 1.114258 0.867649 0.389183 0.089 Uiso 1 1 calc R U . . .
C27 C 0.881(3) 1.0518(19) 0.0807(16) 0.080(7) Uani 1 1 d . . . . .
H27 H 0.957360 1.101131 0.076085 0.096 Uiso 1 1 calc R U . . .
C17 C -0.104(2) 0.1072(19) 0.3875(15) 0.072(7) Uani 1 1 d . . . . .
H17 H -0.149943 0.038118 0.396815 0.086 Uiso 1 1 calc R U . . .
C34 C 1.050(2) 0.7083(19) 0.3944(15) 0.065(7) Uani 1 1 d . . . . .
H34 H 1.104599 0.706019 0.452126 0.078 Uiso 1 1 calc R U . . .
C6 C 0.447(2) 0.142(2) 0.5204(16) 0.076(7) Uani 1 1 d . . . . .
H6 H 0.480699 0.133267 0.470423 0.091 Uiso 1 1 calc R U . . .
C37 C 0.310(2) 0.620(2) 0.2980(15) 0.070(7) Uani 1 1 d . . . . .
H37 H 0.265470 0.628902 0.342210 0.084 Uiso 1 1 calc R U . . .
C26 C 0.876(2) 0.9354(18) 0.0828(15) 0.063(6) Uani 1 1 d . . . . .
H26 H 0.948397 0.908253 0.078050 0.075 Uiso 1 1 calc R U . . .
C21 C 1.044(3) 0.632(2) -0.0183(15) 0.084(8) Uani 1 1 d . . . . .
H21 H 1.126726 0.614958 0.001339 0.100 Uiso 1 1 calc R U . . .
C4 C 0.443(3) 0.1108(19) 0.6752(16) 0.078(7) Uani 1 1 d . . . . .
H4 H 0.474779 0.081797 0.729565 0.094 Uiso 1 1 calc R U . . .
C22 C 0.990(2) 0.634(2) -0.1080(16) 0.079(7) Uani 1 1 d . . . . .
H22 H 1.036522 0.622096 -0.150291 0.095 Uiso 1 1 calc R U . . .
C11 C 0.429(3) 0.1384(17) 0.2008(15) 0.081(8) Uani 1 1 d . . . . .
H11 H 0.502916 0.159473 0.178052 0.097 Uiso 1 1 calc R U . . .
C9 C 0.236(3) 0.011(2) 0.1991(18) 0.101(10) Uani 1 1 d . . . . .
H9 H 0.175964 -0.056264 0.175171 0.121 Uiso 1 1 calc R U . . .
C16 C -0.172(2) 0.188(2) 0.3537(16) 0.080(7) Uani 1 1 d . . . . .
H16 H -0.263618 0.174712 0.345720 0.096 Uiso 1 1 calc R U . . .
C35 C 0.966(2) 0.615(2) 0.3474(15) 0.079(8) Uani 1 1 d . . . . .
H35 H 0.966113 0.548044 0.371851 0.094 Uiso 1 1 calc R U . . .
C5 C 0.495(3) 0.095(2) 0.6050(17) 0.098(9) Uani 1 1 d . . . . .
H5 H 0.560900 0.055782 0.610468 0.117 Uiso 1 1 calc R U . . .
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
-9 4 -13 0.0351
13 -8 -11 0.0254
-9 8 18 0.0466
12 -13 -1 0.0248
1 12 -17 0.0263
3 -17 8 0.0130
5 14 4 0.0351
-9 -12 3 0.0326
-15 6 3 0.0248
-1 17 -4 0.0230
11 6 3 0.0263
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 64.59(10) . 2_665 ?
Cu1 I1 Cu1 61.90(10) . 2_666 ?
C19 As2 Cu2 113.3(5) . . ?
C19 As2 C31 100.7(8) . . ?
C25 As2 Cu2 120.7(7) . . ?
C25 As2 C19 100.5(9) . . ?
C25 As2 C31 102.7(9) . . ?
C31 As2 Cu2 116.1(7) . . ?
C1 As1 Cu1 111.1(5) . . ?
C13 As1 Cu1 121.3(6) . . ?
C13 As1 C1 100.6(9) . . ?
C13 As1 C7 100.9(9) . . ?
C7 As1 Cu1 116.5(7) . . ?
C7 As1 C1 104.0(8) . . ?
I2 Cu2 I2 115.41(10) . 2_665 ?
I2 Cu2 Cu2 57.58(10) 2_665 2_665 ?
I2 Cu2 Cu2 57.83(9) . 2_665 ?
As2 Cu2 I2 105.45(12) . 2_665 ?
As2 Cu2 I2 107.82(11) . . ?
As2 Cu2 Cu2 122.39(15) . 2_665 ?
N2 Cu2 I2 107.5(5) . 2_665 ?
N2 Cu2 I2 103.9(5) . . ?
N2 Cu2 As2 117.2(4) . . ?
N2 Cu2 Cu2 120.4(4) . 2_665 ?
I1 Cu1 I1 118.10(10) . 2_666 ?
I1 Cu1 Cu1 59.20(9) . 2_666 ?
I1 Cu1 Cu1 58.90(10) 2_666 2_666 ?
As1 Cu1 I1 103.03(11) . . ?
As1 Cu1 I1 106.01(12) . 2_666 ?
As1 Cu1 Cu1 119.17(16) . 2_666 ?
N1 Cu1 I1 103.7(5) . 2_666 ?
N1 Cu1 I1 106.0(5) . . ?
N1 Cu1 As1 121.0(4) . . ?
N1 Cu1 Cu1 119.8(5) . 2_666 ?
C39 N2 Cu2 120.3(15) . . ?
C39 N2 C40 117.9(19) . . ?
C40 N2 Cu2 121.5(14) . . ?
C40 N1 Cu1 121.4(16) . . ?
C40 N1 C37 116(2) . . ?
C37 N1 Cu1 122.3(15) . . ?
C2 C1 As1 122.1(17) . . ?
C2 C1 C6 121(2) . . ?
C6 C1 As1 116.9(16) . . ?
C24 C19 As2 115.1(17) . . ?
C20 C19 As2 125.6(17) . . ?
C20 C19 C24 119(2) . . ?
N2 C39 C38 120(2) . . ?
C18 C13 As1 121.0(18) . . ?
C14 C13 As1 120.5(18) . . ?
C14 C13 C18 118(2) . . ?
C1 C2 C3 123(2) . . ?
C29 C30 C25 123(2) . . ?
C13 C18 C17 120(2) . . ?
C30 C25 As2 118.5(16) . . ?
C26 C25 As2 122.1(18) . . ?
C26 C25 C30 119(2) . . ?
N1 C40 N2 125(2) . . ?
C37 C38 C39 118(2) . . ?
C31 C36 C35 123(2) . . ?
C13 C14 C15 126(2) . . ?
C2 C3 C4 118(2) . . ?
C8 C7 As1 124.1(18) . . ?
C8 C7 C12 122(2) . . ?
C12 C7 As1 114.3(16) . . ?
C23 C24 C19 118(2) . . ?
C36 C31 As2 120.4(16) . . ?
C36 C31 C32 117.9(18) . . ?
C32 C31 As2 121.4(16) . . ?
C14 C15 C16 116(2) . . ?
C9 C10 C11 119(2) . . ?
C7 C8 C9 118(2) . . ?
C22 C23 C24 121(2) . . ?
C31 C32 C33 116(2) . . ?
C28 C29 C30 116(3) . . ?
C29 C28 C27 124(2) . . ?
C7 C12 C11 117(2) . . ?
C19 C20 C21 122(2) . . ?
C34 C33 C32 122(2) . . ?
C28 C27 C26 118(2) . . ?
C18 C17 C16 118(2) . . ?
C33 C34 C35 119(2) . . ?
C1 C6 C5 117(2) . . ?
C38 C37 N1 122(2) . . ?
C25 C26 C27 120(2) . . ?
C22 C21 C20 120(3) . . ?
C5 C4 C3 122(3) . . ?
C21 C22 C23 120(2) . . ?
C10 C11 C12 122(2) . . ?
C10 C9 C8 123(2) . . ?
C15 C16 C17 121(2) . . ?
C34 C35 C36 121(2) . . ?
C4 C5 C6 119(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
I2 Cu2 2.654(3) . ?
I2 Cu2 2.662(3) 2_665 ?
I1 Cu1 2.651(3) . ?
I1 Cu1 2.660(3) 2_666 ?
As2 Cu2 2.356(3) . ?
As2 C19 1.947(19) . ?
As2 C25 1.94(2) . ?
As2 C31 1.948(19) . ?
As1 Cu1 2.355(3) . ?
As1 C1 1.990(19) . ?
As1 C13 1.95(2) . ?
As1 C7 1.96(2) . ?
Cu2 Cu2 2.840(5) 2_665 ?
Cu2 N2 2.064(16) . ?
Cu1 Cu1 2.731(5) 2_666 ?
Cu1 N1 2.063(16) . ?
N2 C39 1.31(2) . ?
N2 C40 1.37(2) . ?
N1 C40 1.33(2) . ?
N1 C37 1.36(3) . ?
C1 C2 1.32(2) . ?
C1 C6 1.39(3) . ?
C19 C24 1.42(3) . ?
C19 C20 1.30(3) . ?
C39 C38 1.42(3) . ?
C13 C18 1.38(3) . ?
C13 C14 1.31(3) . ?
C2 C3 1.37(3) . ?
C30 C25 1.42(3) . ?
C30 C29 1.41(3) . ?
C18 C17 1.39(3) . ?
C25 C26 1.36(2) . ?
C38 C37 1.34(3) . ?
C36 C31 1.36(3) . ?
C36 C35 1.37(3) . ?
C14 C15 1.37(3) . ?
C3 C4 1.37(3) . ?
C7 C8 1.37(3) . ?
C7 C12 1.39(3) . ?
C24 C23 1.40(3) . ?
C31 C32 1.43(3) . ?
C15 C16 1.37(3) . ?
C10 C11 1.36(3) . ?
C10 C9 1.33(3) . ?
C8 C9 1.39(3) . ?
C23 C22 1.36(3) . ?
C32 C33 1.44(3) . ?
C29 C28 1.38(3) . ?
C28 C27 1.41(3) . ?
C12 C11 1.41(3) . ?
C20 C21 1.41(3) . ?
C33 C34 1.34(3) . ?
C27 C26 1.44(3) . ?
C17 C16 1.41(3) . ?
C34 C35 1.35(3) . ?
C6 C5 1.45(3) . ?
C21 C22 1.35(3) . ?
C4 C5 1.34(3) . ?
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
-9.4646 3.6708 -12.7796 0.0000 0.9285 0.3714
13.4824 -8.0844 -11.4806 -0.0000 -0.6402 0.7682
-8.7873 7.7957 17.7663 -0.0852 0.1914 -0.9778
12.0914 -13.0780 -0.7646 0.3739 -0.8397 0.3939
0.6301 11.6365 -16.6596 -0.7519 0.4341 0.4961
3.1552 -16.5004 7.8673 0.8660 -0.5000 -0.0000
4.5466 13.9603 3.9884 -0.8830 -0.2869 -0.3714
-8.7321 -11.6866 2.8437 0.9135 0.4067 -0.0000
-14.8429 6.2411 3.0146 0.0961 0.9141 -0.3939
-1.3223 17.2501 -4.3634 -0.9415 0.3059 -0.1414
11.2078 6.4615 2.9704 -0.6640 -0.7374 -0.1240
