# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_yv58
_database_code_depnum_ccdc_archive 'CCDC 2090738'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Complex of Cu(I) chloride with bis(2-pyridyl)phenylarsine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H13 As Br Cu N2'
_chemical_formula_sum            'C16 H13 As Br Cu N2'
_chemical_formula_weight         451.65

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.220(3)
_cell_length_b                   11.284(4)
_cell_length_c                   16.043(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.547(13)
_cell_angle_gamma                90
_cell_volume                     1658.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6308
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.701
_shelx_estimated_absorpt_T_min   0.280
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17017
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3806
_reflns_number_gt                3101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+1.4464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3806
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.31425(4) 0.14255(3) 0.49312(2) 0.04304(12) Uani 1 1 d . . . . .
As1 As 0.37317(4) 0.46514(3) 0.59453(2) 0.03448(11) Uani 1 1 d . . . . .
Cu1 Cu 0.42343(5) 0.33682(3) 0.48888(3) 0.03429(12) Uani 1 1 d . . . . .
C16 C 0.5485(4) 0.5188(3) 0.6651(2) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.6316(3) 0.5985(3) 0.63107(18) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.6403(3) 0.3080(2) 0.48018(18) 0.0338(6) Uani 1 1 d . . . . .
C1 C 0.2492(4) 0.4176(3) 0.6787(2) 0.0360(8) Uani 1 1 d . . . . .
C2 C 0.1643(4) 0.3179(3) 0.6637(3) 0.0467(9) Uani 1 1 d . . . . .
H5 H 0.1719 0.2720 0.6163 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0667(5) 0.2863(4) 0.7201(3) 0.0554(11) Uani 1 1 d . . . . .
H4 H 0.0069 0.2204 0.7095 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0584(5) 0.3517(4) 0.7909(3) 0.0536(11) Uani 1 1 d . . . . .
H1 H -0.0059 0.3292 0.8287 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1434(5) 0.4496(4) 0.8068(3) 0.0513(10) Uani 1 1 d . . . . .
H2 H 0.1379 0.4934 0.8554 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2383(5) 0.4836(4) 0.7500(3) 0.0478(9) Uani 1 1 d . . . . .
H3 H 0.2949 0.5514 0.7601 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5910(5) 0.4708(4) 0.7437(3) 0.0512(10) Uani 1 1 d . . . . .
H13 H 0.5333 0.4139 0.7659 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7178(5) 0.5076(5) 0.7883(3) 0.0612(12) Uani 1 1 d . . . . .
H12 H 0.7486 0.4749 0.8406 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7993(5) 0.5934(5) 0.7552(3) 0.0620(12) Uani 1 1 d . . . . .
H6 H 0.8844 0.6218 0.7853 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7532(4) 0.6367(4) 0.6768(3) 0.0493(10) Uani 1 1 d . . . . .
H7 H 0.8086 0.6950 0.6544 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7024(4) 0.2043(4) 0.5079(3) 0.0469(9) Uani 1 1 d . . . . .
H8 H 0.6461 0.1499 0.5335 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8448(5) 0.1761(4) 0.4996(3) 0.0571(11) Uani 1 1 d . . . . .
H11 H 0.8848 0.1047 0.5199 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0736(5) 0.7441(5) 0.5392(3) 0.0661(13) Uani 1 1 d . . . . .
H9 H -0.0236 0.7604 0.5451 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1359(4) 0.6398(4) 0.5695(3) 0.0539(11) Uani 1 1 d . . . . .
H10 H 0.0816 0.5852 0.5964 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2801(4) 0.6168(3) 0.5596(2) 0.0342(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 Cu1 2.4163(8) . ?
As1 C1 1.941(3) . ?
As1 C16 1.961(4) . ?
As1 C15 1.967(4) . ?
As1 Cu1 2.3158(7) . ?
Cu1 N1 2.046(3) . ?
Cu1 N2 2.066(3) 3_666 ?
C16 N2 1.338(4) . ?
C16 C7 1.387(5) . ?
N2 C10 1.339(5) . ?
N2 Cu1 2.066(3) 3_666 ?
N1 C15 1.332(4) 3_666 ?
N1 C11 1.355(5) . ?
C1 C2 1.376(5) . ?
C1 C6 1.378(5) . ?
C2 C3 1.394(5) . ?
C2 H5 0.9300 . ?
C3 C4 1.364(6) . ?
C3 H4 0.9300 . ?
C4 C5 1.362(6) . ?
C4 H1 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H2 0.9300 . ?
C6 H3 0.9300 . ?
C7 C8 1.364(7) . ?
C7 H13 0.9300 . ?
C8 C9 1.370(7) . ?
C8 H12 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H6 0.9300 . ?
C10 H7 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H8 0.9300 . ?
C12 C13 1.368(6) 3_666 ?
C12 H11 0.9300 . ?
C13 C12 1.368(6) 3_666 ?
C13 C14 1.375(6) . ?
C13 H9 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H10 0.9300 . ?
C15 N1 1.332(4) 3_666 ?

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
C1 As1 C16 101.28(15) . . ?
C1 As1 C15 99.57(14) . . ?
C16 As1 C15 101.58(14) . . ?
C1 As1 Cu1 121.28(11) . . ?
C16 As1 Cu1 113.27(9) . . ?
C15 As1 Cu1 116.88(10) . . ?
N1 Cu1 N2 97.50(11) . 3_666 ?
N1 Cu1 As1 115.35(8) . . ?
N2 Cu1 As1 114.37(8) 3_666 . ?
N1 Cu1 Br1 105.72(8) . . ?
N2 Cu1 Br1 106.72(8) 3_666 . ?
As1 Cu1 Br1 115.33(3) . . ?
N2 C16 C7 121.2(4) . . ?
N2 C16 As1 116.4(2) . . ?
C7 C16 As1 122.3(3) . . ?
C10 N2 C16 118.3(3) . . ?
C10 N2 Cu1 119.9(2) . 3_666 ?
C16 N2 Cu1 121.8(2) . 3_666 ?
C15 N1 C11 118.2(3) 3_666 . ?
C15 N1 Cu1 121.8(2) 3_666 . ?
C11 N1 Cu1 119.7(2) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 As1 118.2(3) . . ?
C6 C1 As1 122.2(3) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H5 120.2 . . ?
C3 C2 H5 120.2 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H4 119.9 . . ?
C2 C3 H4 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H1 119.7 . . ?
C5 C4 H1 119.7 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H2 120.2 . . ?
C6 C5 H2 120.2 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H3 119.8 . . ?
C1 C6 H3 119.8 . . ?
C8 C7 C16 119.7(4) . . ?
C8 C7 H13 120.2 . . ?
C16 C7 H13 120.2 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H12 120.4 . . ?
C9 C8 H12 120.4 . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 H6 120.6 . . ?
C10 C9 H6 120.6 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H7 118.6 . . ?
C9 C10 H7 118.6 . . ?
N1 C11 C12 122.8(4) . . ?
N1 C11 H8 118.6 . . ?
C12 C11 H8 118.6 . . ?
C13 C12 C11 118.3(4) 3_666 . ?
C13 C12 H11 120.9 3_666 . ?
C11 C12 H11 120.9 . . ?
C12 C13 C14 119.6(4) 3_666 . ?
C12 C13 H9 120.2 3_666 . ?
C14 C13 H9 120.2 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H10 120.3 . . ?
C15 C14 H10 120.3 . . ?
N1 C15 C14 121.7(3) 3_666 . ?
N1 C15 As1 116.4(2) 3_666 . ?
C14 C15 As1 121.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C16 N2 C10 -3.9(5) . . . . ?
As1 C16 N2 C10 -179.3(3) . . . . ?
C7 C16 N2 Cu1 176.1(3) . . . 3_666 ?
As1 C16 N2 Cu1 0.7(3) . . . 3_666 ?
C6 C1 C2 C3 1.1(6) . . . . ?
As1 C1 C2 C3 -175.5(3) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
As1 C1 C6 C5 177.0(3) . . . . ?
N2 C16 C7 C8 1.7(6) . . . . ?
As1 C16 C7 C8 176.9(3) . . . . ?
C16 C7 C8 C9 1.4(7) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
C16 N2 C10 C9 3.1(6) . . . . ?
Cu1 N2 C10 C9 -176.9(3) 3_666 . . . ?
C8 C9 C10 N2 0.0(7) . . . . ?
C15 N1 C11 C12 2.7(6) 3_666 . . . ?
Cu1 N1 C11 C12 176.2(3) . . . . ?
N1 C11 C12 C13 -0.9(7) . . . 3_666 ?
C12 C13 C14 C15 -0.5(8) 3_666 . . . ?
C13 C14 C15 N1 -1.4(6) . . . 3_666 ?
C13 C14 C15 As1 -175.9(4) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv49a
_database_code_depnum_ccdc_archive 'CCDC 2090737'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
; Institute of Organic Chemistry,  Novosibirsk 
Russia
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Complex of Cu(I) iodide with bis(2-pyridyl)phenylarsine   
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 As2 Cu2 I2 N4'
_chemical_formula_sum            'C32 H26 As2 Cu2 I2 N4'
_chemical_formula_weight         997.29

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0573(11)
_cell_length_b                   9.1282(10)
_cell_length_c                   20.279(3)
_cell_angle_alpha                86.324(4)
_cell_angle_beta                 87.224(5)
_cell_angle_gamma                87.348(4)
_cell_volume                     1669.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.118
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15424
_diffrn_reflns_av_unetI/netI     0.1460
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.007
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5853
_reflns_number_gt                4423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique       
 Friedel pairs measured divided by the number that would be        
 possible theoretically, ignoring centric projections and          
 systematic absences. Completness statistics refer to single and   
 composite reflections containing twin component 1 only.           
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin:
 0.8277(14) 0.1723(14)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5853
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_restrained_S_all      0.715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I1 I 0.15152(6) 0.79066(6) 0.31727(3) 0.03980(18) Uani 1 1 d . . . . .
I2 I 0.62877(6) 0.75284(6) 1.17634(3) 0.03607(17) Uani 1 1 d . . . . .
As1 As 0.15150(9) 0.39971(8) 0.43561(4) 0.0263(2) Uani 1 1 d . . . . .
As2 As 0.36313(8) 0.61582(8) 0.93582(4) 0.0249(2) Uani 1 1 d . . . . .
Cu1 Cu 0.05374(11) 0.64176(10) 0.42277(5) 0.0298(2) Uani 1 1 d . . . . .
Cu2 Cu 0.54578(10) 0.62627(10) 1.07435(5) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.1743(7) 0.3468(7) 0.5743(3) 0.0307(15) Uani 1 1 d . . . . .
N2 N -0.0811(7) 0.2356(6) 0.4967(3) 0.0264(14) Uani 1 1 d . . . . .
N3 N 0.5886(7) 0.7667(7) 0.9917(3) 0.0272(15) Uani 1 1 d . . . . .
N4 N 0.3180(7) 0.6400(7) 1.0746(3) 0.0290(15) Uani 1 1 d . . . . .
C1 C 0.2247(8) 0.7096(8) 0.8732(4) 0.0286(18) Uani 1 1 d . . . . .
C2 C -0.1867(9) 0.1376(9) 0.4998(5) 0.039(2) Uani 1 1 d . . . . .
H2 H -0.2423 0.1246 0.5393 0.047 Uiso 1 1 calc R U . . .
C3 C -0.2183(10) 0.0559(10) 0.4493(5) 0.046(2) Uani 1 1 d . . . . .
H3 H -0.2952 -0.0086 0.4538 0.056 Uiso 1 1 calc R U . . .
C4 C -0.1318(10) 0.0708(10) 0.3898(5) 0.045(2) Uani 1 1 d . . . . .
H4 H -0.1486 0.0174 0.3536 0.053 Uiso 1 1 calc R U . . .
C5 C -0.0217(10) 0.1686(9) 0.3885(4) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.0386 0.1805 0.3503 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0039(9) 0.2498(8) 0.4410(4) 0.0291(18) Uani 1 1 d . . . . .
C7 C 0.2986(9) 0.3190(8) 0.3734(4) 0.0303(18) Uani 1 1 d . . . . .
C8 C 0.3661(10) 0.4109(9) 0.3265(4) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.3339 0.5089 0.3207 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4840(12) 0.3549(12) 0.2877(5) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.5329 0.4189 0.2575 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5298(10) 0.2144(11) 0.2918(5) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.6081 0.1808 0.2646 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4592(11) 0.1192(10) 0.3372(5) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.4887 0.0201 0.3402 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3432(11) 0.1714(9) 0.3787(5) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.2962 0.1075 0.4096 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2438(9) 0.3263(10) 0.6317(4) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.1877 0.3224 0.6714 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3976(10) 0.3106(11) 0.6332(5) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.4432 0.2953 0.6733 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4805(10) 0.3180(11) 0.5751(5) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.5833 0.3109 0.5753 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4092(9) 0.3362(9) 0.5155(4) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.4633 0.3388 0.4753 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2567(8) 0.3502(8) 0.5175(4) 0.0255(17) Uani 1 1 d . . . . .
C18 C 0.5142(9) 0.7659(8) 0.9362(4) 0.0301(19) Uani 1 1 d . . . . .
C19 C 0.1888(10) 0.8597(8) 0.8722(4) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.2375 0.9186 0.8992 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0823(11) 0.9217(10) 0.8318(5) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.0562 1.0213 0.8330 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0142(11) 0.8370(11) 0.7897(5) 0.050(3) Uani 1 1 d . . . . .
H21 H -0.0550 0.8796 0.7611 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0495(11) 0.6885(10) 0.7903(5) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.0010 0.6297 0.7632 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1591(10) 0.6255(9) 0.8318(4) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.1862 0.5262 0.8306 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2441(8) 0.6473(7) 1.0182(4) 0.0258(17) Uani 1 1 d . . . . .
C25 C 0.0918(9) 0.6648(9) 1.0174(4) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.0426 0.6685 0.9781 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0156(9) 0.6768(10) 1.0782(5) 0.043(2) Uani 1 1 d . . . . .
H26 H -0.0868 0.6909 1.0795 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0867(9) 0.6684(9) 1.1352(4) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.0344 0.6734 1.1757 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2395(9) 0.6523(9) 1.1322(4) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.2896 0.6498 1.1712 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5487(10) 0.8528(10) 0.8807(5) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.4965 0.8466 0.8427 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6625(10) 0.9509(10) 0.8812(5) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.6877 1.0105 0.8438 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7360(10) 0.9566(9) 0.9385(5) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.8118 1.0211 0.9410 0.056 Uiso 1 1 calc R U . . .
C32 C 0.6949(9) 0.8643(9) 0.9925(4) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.7437 0.8702 1.0315 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1 Cu1 2.6007(11) . ?
I2 Cu2 2.5914(11) . ?
As1 C7 1.943(8) . ?
As1 C6 1.951(8) . ?
As1 C17 1.971(7) . ?
As1 Cu1 2.3455(11) . ?
As2 C1 1.959(7) . ?
As2 C24 1.973(8) . ?
As2 C18 1.981(8) . ?
As2 Cu2 2.3409(11) 2_667 ?
Cu1 N2 2.069(7) 2_566 ?
Cu1 N1 2.061(7) 2_566 ?
Cu2 N4 2.061(6) . ?
Cu2 N3 2.075(6) . ?
Cu2 As2 2.3409(11) 2_667 ?
N1 C17 1.341(10) . ?
N1 C13 1.349(10) . ?
N1 Cu1 2.061(6) 2_566 ?
N2 C6 1.339(10) . ?
N2 C2 1.336(10) . ?
N2 Cu1 2.069(7) 2_566 ?
N3 C18 1.341(10) . ?
N3 C32 1.343(10) . ?
N4 C28 1.344(10) . ?
N4 C24 1.350(10) . ?
C1 C23 1.348(12) . ?
C1 C19 1.392(11) . ?
C2 C3 1.353(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(11) . ?
C5 H5 0.9300 . ?
C7 C12 1.387(11) . ?
C7 C8 1.368(11) . ?
C8 C9 1.393(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.329(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.396(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(11) . ?
C16 H16 0.9300 . ?
C18 C29 1.367(11) . ?
C19 C20 1.375(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(12) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.382(11) . ?
C25 C26 1.391(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.347(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.397(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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
C7 As1 C6 101.5(3) . . ?
C7 As1 C17 98.2(3) . . ?
C6 As1 C17 101.4(3) . . ?
C7 As1 Cu1 122.4(2) . . ?
C6 As1 Cu1 114.5(2) . . ?
C17 As1 Cu1 115.6(2) . . ?
C1 As2 C24 98.2(3) . . ?
C1 As2 C18 101.5(3) . . ?
C24 As2 C18 102.7(3) . . ?
C1 As2 Cu2 121.2(2) . 2_667 ?
C24 As2 Cu2 114.4(2) . 2_667 ?
C18 As2 Cu2 115.8(2) . 2_667 ?
N2 Cu1 N1 97.4(3) 2_566 2_566 ?
N2 Cu1 As1 113.67(17) 2_566 . ?
N1 Cu1 As1 112.61(18) 2_566 . ?
N2 Cu1 I1 107.94(18) 2_566 . ?
N1 Cu1 I1 108.86(18) 2_566 . ?
As1 Cu1 I1 114.87(4) . . ?
N4 Cu2 N3 98.3(2) . . ?
N4 Cu2 As2 111.21(17) . 2_667 ?
N3 Cu2 As2 114.40(17) . 2_667 ?
N4 Cu2 I2 108.44(19) . . ?
N3 Cu2 I2 107.35(18) . . ?
As2 Cu2 I2 115.64(4) 2_667 . ?
C17 N1 C13 118.4(7) . . ?
C17 N1 Cu1 122.8(5) . 2_566 ?
C13 N1 Cu1 118.7(5) . 2_566 ?
C6 N2 C2 118.0(7) . . ?
C6 N2 Cu1 122.5(5) . 2_566 ?
C2 N2 Cu1 119.5(6) . 2_566 ?
C18 N3 C32 117.0(7) . . ?
C18 N3 Cu2 123.1(5) . . ?
C32 N3 Cu2 119.9(6) . . ?
C28 N4 C24 118.3(7) . . ?
C28 N4 Cu2 119.5(6) . . ?
C24 N4 Cu2 122.0(5) . . ?
C23 C1 C19 119.6(7) . . ?
C23 C1 As2 118.9(6) . . ?
C19 C1 As2 121.4(6) . . ?
C3 C2 N2 124.5(8) . . ?
C3 C2 H2 117.7 . . ?
N2 C2 H2 117.7 . . ?
C2 C3 C4 118.4(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 116.1(8) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C4 C5 C6 123.0(9) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
N2 C6 C5 120.0(8) . . ?
N2 C6 As1 117.6(6) . . ?
C5 C6 As1 122.2(6) . . ?
C12 C7 C8 119.5(8) . . ?
C12 C7 As1 121.0(6) . . ?
C8 C7 As1 119.4(6) . . ?
C9 C8 C7 118.7(8) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 123.1(9) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.1(8) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.7(8) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C14 121.7(8) . . ?
N1 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.4(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.5(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N1 C17 C16 122.8(7) . . ?
N1 C17 As1 116.7(5) . . ?
C16 C17 As1 120.2(6) . . ?
N3 C18 C29 122.7(8) . . ?
N3 C18 As2 115.8(6) . . ?
C29 C18 As2 121.2(7) . . ?
C20 C19 C1 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C1 C19 H19 119.7 . . ?
C19 C20 C21 120.2(8) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C1 C23 C22 119.9(8) . . ?
C1 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N4 C24 C25 122.7(7) . . ?
N4 C24 As2 116.6(5) . . ?
C25 C24 As2 120.6(6) . . ?
C26 C25 C24 116.9(8) . . ?
C26 C25 H25 121.6 . . ?
C24 C25 H25 121.6 . . ?
C27 C26 C25 121.5(8) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 118.4(8) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N4 C28 C27 122.2(8) . . ?
N4 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C18 C29 C30 119.9(9) . . ?
C18 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 118.0(9) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 118.6(8) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N3 C32 C31 123.7(8) . . ?
N3 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C2 C3 -3.0(12) . . . . ?
Cu1 N2 C2 C3 177.2(7) 2_566 . . . ?
N2 C2 C3 C4 2.0(14) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C2 N2 C6 C5 2.0(11) . . . . ?
Cu1 N2 C6 C5 -178.3(6) 2_566 . . . ?
C2 N2 C6 As1 177.2(6) . . . . ?
Cu1 N2 C6 As1 -3.1(8) 2_566 . . . ?
C4 C5 C6 N2 -0.2(13) . . . . ?
C4 C5 C6 As1 -175.1(7) . . . . ?
C12 C7 C8 C9 -3.6(14) . . . . ?
As1 C7 C8 C9 172.1(8) . . . . ?
C7 C8 C9 C10 3.3(17) . . . . ?
C8 C9 C10 C11 -0.9(18) . . . . ?
C9 C10 C11 C12 -1.1(16) . . . . ?
C8 C7 C12 C11 1.7(14) . . . . ?
As1 C7 C12 C11 -174.0(8) . . . . ?
C10 C11 C12 C7 0.7(16) . . . . ?
C17 N1 C13 C14 0.9(12) . . . . ?
Cu1 N1 C13 C14 176.9(7) 2_566 . . . ?
N1 C13 C14 C15 0.8(15) . . . . ?
C13 C14 C15 C16 -2.1(15) . . . . ?
C14 C15 C16 C17 1.7(14) . . . . ?
C13 N1 C17 C16 -1.2(11) . . . . ?
Cu1 N1 C17 C16 -177.1(6) 2_566 . . . ?
C13 N1 C17 As1 -174.2(6) . . . . ?
Cu1 N1 C17 As1 9.9(8) 2_566 . . . ?
C15 C16 C17 N1 -0.1(12) . . . . ?
C15 C16 C17 As1 172.7(7) . . . . ?
C32 N3 C18 C29 4.1(11) . . . . ?
Cu2 N3 C18 C29 -176.1(6) . . . . ?
C32 N3 C18 As2 177.9(6) . . . . ?
Cu2 N3 C18 As2 -2.3(8) . . . . ?
C23 C1 C19 C20 3.1(14) . . . . ?
As2 C1 C19 C20 -174.5(7) . . . . ?
C1 C19 C20 C21 -2.8(15) . . . . ?
C19 C20 C21 C22 2.6(16) . . . . ?
C20 C21 C22 C23 -2.6(15) . . . . ?
C19 C1 C23 C22 -3.2(13) . . . . ?
As2 C1 C23 C22 174.5(7) . . . . ?
C21 C22 C23 C1 3.0(15) . . . . ?
C28 N4 C24 C25 -0.9(11) . . . . ?
Cu2 N4 C24 C25 -176.2(6) . . . . ?
C28 N4 C24 As2 -176.2(6) . . . . ?
Cu2 N4 C24 As2 8.5(7) . . . . ?
N4 C24 C25 C26 0.8(12) . . . . ?
As2 C24 C25 C26 175.9(6) . . . . ?
C24 C25 C26 C27 -1.4(13) . . . . ?
C25 C26 C27 C28 2.1(14) . . . . ?
C24 N4 C28 C27 1.6(12) . . . . ?
Cu2 N4 C28 C27 177.1(6) . . . . ?
C26 C27 C28 N4 -2.2(13) . . . . ?
N3 C18 C29 C30 -2.2(13) . . . . ?
As2 C18 C29 C30 -175.7(7) . . . . ?
C18 C29 C30 C31 -0.2(14) . . . . ?
C29 C30 C31 C32 0.6(13) . . . . ?
C18 N3 C32 C31 -3.7(12) . . . . ?
Cu2 N3 C32 C31 176.5(6) . . . . ?
C30 C31 C32 N3 1.4(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 I1 0.93 3.21 3.840(10) 126.6 2_566
C8 H8 I1 0.93 2.99 3.893(8) 164.1 .
C13 H13 I1 0.93 3.28 3.857(9) 122.4 2_566
C14 H14 I2 0.93 3.09 3.867(10) 141.6 2_667
C23 H23 I2 0.93 2.99 3.883(8) 161.2 2_667
C27 H27 I1 0.93 3.36 4.002(9) 127.9 1_556
C28 H28 I2 0.93 3.26 3.846(8) 122.7 .
C32 H32 I2 0.93 3.20 3.827(9) 126.2 .

_refine_diff_density_max         1.478
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.142

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yv50
_database_code_depnum_ccdc_archive 'CCDC 2095153'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Complex of Cu(I) tetrafluoroborate with bis(2-pyridyl)phenylarsine  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 As2 B2 Cu2 F8 N6'
_chemical_formula_sum            'C36 H32 As2 B2 Cu2 F8 N6'
_chemical_formula_weight         999.21

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9008(12)
_cell_length_b                   9.7467(16)
_cell_length_c                   22.795(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.882(5)
_cell_angle_gamma                90
_cell_volume                     1976.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3244
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.13

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.811
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5306
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21894
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_full        25.149
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             3401
_reflns_number_gt                2305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+3.5926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3401
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.003

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
B1 B 0.2946(11) 0.9255(9) 0.3407(4) 0.066(2) Uani 1 1 d . . . . .
F1 F 0.170(2) 0.913(3) 0.3663(10) 0.150(14) Uani 0.47(2) 1 d . . P A 1
F2 F 0.359(2) 0.8066(16) 0.3318(9) 0.134(8) Uani 0.47(2) 1 d . . P A 1
F3 F 0.284(3) 0.989(2) 0.2876(8) 0.142(13) Uani 0.47(2) 1 d . . P A 1
F1' F 0.214(2) 0.817(2) 0.3598(9) 0.148(11) Uani 0.53(2) 1 d . . P A 2
F2' F 0.3549(13) 0.893(3) 0.2911(8) 0.133(12) Uani 0.53(2) 1 d . . P A 2
F3' F 0.189(2) 1.0234(15) 0.3306(8) 0.116(6) Uani 0.53(2) 1 d . . P A 2
F4 F 0.3960(6) 0.9863(6) 0.3786(2) 0.1266(19) Uani 1 1 d . . . . .
As1 As 0.10829(6) 0.46709(6) 0.58163(2) 0.03842(19) Uani 1 1 d . . . . .
Cu1 Cu 0.12993(7) 0.44212(7) 0.43628(3) 0.0440(2) Uani 1 1 d . . . . .
N1 N 0.2662(5) 0.5699(5) 0.4854(2) 0.0428(11) Uani 1 1 d . . . . .
N2 N 0.1401(5) 0.2742(5) 0.4909(2) 0.0405(11) Uani 1 1 d . . . . .
N3 N 0.2420(6) 0.3853(5) 0.3660(2) 0.0544(13) Uani 1 1 d . . . . .
C1 C 0.2002(6) 0.4509(5) 0.6604(2) 0.0402(13) Uani 1 1 d . . . . .
C2 C 0.3395(7) 0.3940(6) 0.6700(3) 0.0555(16) Uani 1 1 d . . . . .
H1 H 0.3914 0.3600 0.6384 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4038(7) 0.3861(7) 0.7255(3) 0.0629(18) Uani 1 1 d . . . . .
H5 H 0.4983 0.3469 0.7317 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3256(8) 0.4373(7) 0.7716(3) 0.0638(18) Uani 1 1 d . . . . .
H4 H 0.3680 0.4327 0.8094 0.077 Uiso 1 1 calc R U . . .
C5 C 0.1882(8) 0.4941(7) 0.7629(3) 0.0652(19) Uani 1 1 d . . . . .
H3 H 0.1379 0.5298 0.7946 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1217(6) 0.4995(6) 0.7073(2) 0.0452(14) Uani 1 1 d . . . . .
H2 H 0.0255 0.5354 0.7016 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2641(6) 0.5764(5) 0.5440(2) 0.0371(13) Uani 1 1 d . . . . .
C8 C 0.3526(6) 0.6654(6) 0.5760(3) 0.0515(15) Uani 1 1 d . . . . .
H6 H 0.3470 0.6683 0.6166 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4508(7) 0.7513(6) 0.5476(3) 0.0590(17) Uani 1 1 d . . . . .
H9 H 0.5124 0.8121 0.5687 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4546(7) 0.7444(7) 0.4877(3) 0.0617(18) Uani 1 1 d . . . . .
H7 H 0.5185 0.8014 0.4673 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3634(7) 0.6525(6) 0.4581(3) 0.0518(16) Uani 1 1 d . . . . .
H8 H 0.3688 0.6469 0.4175 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1434(5) 0.2843(6) 0.5494(2) 0.0394(13) Uani 1 1 d . . . . .
C13 C 0.1609(6) 0.1494(6) 0.4680(3) 0.0488(15) Uani 1 1 d . . . . .
H10 H 0.1594 0.1417 0.4273 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1842(7) 0.0333(7) 0.4999(3) 0.0595(17) Uani 1 1 d . . . . .
H13 H 0.2002 -0.0506 0.4818 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1831(8) 0.0444(6) 0.5604(3) 0.0619(18) Uani 1 1 d . . . . .
H11 H 0.1972 -0.0330 0.5838 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1613(7) 0.1700(6) 0.5855(3) 0.0536(16) Uani 1 1 d . . . . .
H12 H 0.1584 0.1788 0.6261 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3099(7) 0.3397(6) 0.3298(3) 0.0494(15) Uani 1 1 d . . . . .
C18 C 0.4015(7) 0.2803(7) 0.2847(3) 0.0688(19) Uani 1 1 d . . . . .
H16 H 0.3393 0.2256 0.2586 0.103 Uiso 1 1 calc R U . . .
H15 H 0.4782 0.2236 0.3027 0.103 Uiso 1 1 calc R U . . .
H14 H 0.4475 0.3523 0.2629 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 F2 1.314(14) . ?
B1 F2' 1.304(14) . ?
B1 F1 1.275(18) . ?
B1 F3 1.359(16) . ?
B1 F3' 1.355(14) . ?
B1 F4 1.365(10) . ?
B1 F1' 1.359(16) . ?
As1 C12 1.956(5) . ?
As1 C1 1.954(5) . ?
As1 C7 1.968(5) . ?
As1 Cu1 2.3213(9) 3_566 ?
Cu1 N3 1.993(5) . ?
Cu1 N1 2.047(5) . ?
Cu1 N2 2.057(5) . ?
Cu1 As1 2.3214(9) 3_566 ?
N1 C7 1.336(7) . ?
N1 C11 1.350(7) . ?
N2 C12 1.336(7) . ?
N2 C13 1.339(7) . ?
N3 C17 1.129(7) . ?
C1 C2 1.369(8) . ?
C1 C6 1.381(8) . ?
C2 C3 1.373(8) . ?
C2 H1 0.9300 . ?
C3 C4 1.374(9) . ?
C3 H5 0.9300 . ?
C4 C5 1.352(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H3 0.9300 . ?
C6 H2 0.9300 . ?
C7 C8 1.367(8) . ?
C8 C9 1.386(8) . ?
C8 H6 0.9300 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(9) . ?
C10 H7 0.9300 . ?
C11 H8 0.9300 . ?
C12 C16 1.391(8) . ?
C13 C14 1.357(8) . ?
C13 H10 0.9300 . ?
C14 C15 1.382(9) . ?
C14 H13 0.9300 . ?
C15 C16 1.369(8) . ?
C15 H11 0.9300 . ?
C16 H12 0.9300 . ?
C17 C18 1.455(8) . ?
C18 H16 0.9600 . ?
C18 H15 0.9600 . ?
C18 H14 0.9600 . ?

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
F2 B1 F1 112.1(16) . . ?
F2 B1 F3 106.4(14) . . ?
F1 B1 F3 114.5(17) . . ?
F2' B1 F3' 109.1(13) . . ?
F2 B1 F4 101.2(11) . . ?
F2' B1 F4 111.7(9) . . ?
F1 B1 F4 108.6(10) . . ?
F3 B1 F4 113.2(9) . . ?
F3' B1 F4 104.1(8) . . ?
F2' B1 F1' 109.2(14) . . ?
F3' B1 F1' 103.3(12) . . ?
F4 B1 F1' 118.7(10) . . ?
C12 As1 C1 101.8(2) . . ?
C12 As1 C7 101.8(2) . . ?
C1 As1 C7 99.5(2) . . ?
C12 As1 Cu1 115.95(15) . 3_566 ?
C1 As1 Cu1 122.99(16) . 3_566 ?
C7 As1 Cu1 111.70(15) . 3_566 ?
N3 Cu1 N1 107.8(2) . . ?
N3 Cu1 N2 104.62(19) . . ?
N1 Cu1 N2 98.00(18) . . ?
N3 Cu1 As1 116.28(15) . 3_566 ?
N1 Cu1 As1 112.68(13) . 3_566 ?
N2 Cu1 As1 115.57(12) . 3_566 ?
C7 N1 C11 117.6(5) . . ?
C7 N1 Cu1 123.2(4) . . ?
C11 N1 Cu1 119.2(4) . . ?
C12 N2 C13 117.2(5) . . ?
C12 N2 Cu1 123.0(4) . . ?
C13 N2 Cu1 119.4(4) . . ?
C17 N3 Cu1 171.9(5) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 As1 122.0(4) . . ?
C6 C1 As1 118.5(4) . . ?
C1 C2 C3 121.2(6) . . ?
C1 C2 H1 119.4 . . ?
C3 C2 H1 119.4 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H5 120.7 . . ?
C2 C3 H5 120.7 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H3 119.7 . . ?
C6 C5 H3 119.7 . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 H2 120.5 . . ?
C1 C6 H2 120.5 . . ?
N1 C7 C8 122.4(5) . . ?
N1 C7 As1 116.3(4) . . ?
C8 C7 As1 120.9(4) . . ?
C7 C8 C9 119.7(6) . . ?
C7 C8 H6 120.2 . . ?
C9 C8 H6 120.2 . . ?
C10 C9 C8 118.2(6) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H7 120.3 . . ?
C11 C10 H7 120.3 . . ?
N1 C11 C10 122.7(6) . . ?
N1 C11 H8 118.6 . . ?
C10 C11 H8 118.6 . . ?
N2 C12 C16 122.0(5) . . ?
N2 C12 As1 116.3(4) . . ?
C16 C12 As1 121.6(4) . . ?
N2 C13 C14 124.7(6) . . ?
N2 C13 H10 117.6 . . ?
C14 C13 H10 117.6 . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 H13 121.2 . . ?
C15 C14 H13 121.2 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H11 120.2 . . ?
C14 C15 H11 120.2 . . ?
C15 C16 C12 118.9(6) . . ?
C15 C16 H12 120.5 . . ?
C12 C16 H12 120.5 . . ?
N3 C17 C18 178.1(7) . . ?
C17 C18 H16 109.5 . . ?
C17 C18 H15 109.5 . . ?
H16 C18 H15 109.5 . . ?
C17 C18 H14 109.5 . . ?
H16 C18 H14 109.5 . . ?
H15 C18 H14 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(9) . . . . ?
As1 C1 C2 C3 178.6(5) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 C6 1.3(11) . . . . ?
C4 C5 C6 C1 -2.5(10) . . . . ?
C2 C1 C6 C5 2.4(9) . . . . ?
As1 C1 C6 C5 -177.2(5) . . . . ?
C11 N1 C7 C8 2.0(8) . . . . ?
Cu1 N1 C7 C8 -177.9(4) . . . . ?
C11 N1 C7 As1 174.6(4) . . . . ?
Cu1 N1 C7 As1 -5.4(5) . . . . ?
N1 C7 C8 C9 -1.2(8) . . . . ?
As1 C7 C8 C9 -173.4(4) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C7 N1 C11 C10 -2.3(8) . . . . ?
Cu1 N1 C11 C10 177.7(5) . . . . ?
C9 C10 C11 N1 1.7(9) . . . . ?
C13 N2 C12 C16 -2.7(7) . . . . ?
Cu1 N2 C12 C16 -175.2(4) . . . . ?
C13 N2 C12 As1 -178.7(4) . . . . ?
Cu1 N2 C12 As1 8.7(5) . . . . ?
C12 N2 C13 C14 0.4(8) . . . . ?
Cu1 N2 C13 C14 173.2(5) . . . . ?
N2 C13 C14 C15 1.4(10) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C14 C15 C16 C12 -1.2(9) . . . . ?
N2 C12 C16 C15 3.1(9) . . . . ?
As1 C12 C16 C15 178.9(5) . . . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.092

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_yv54
_database_code_depnum_ccdc_archive 'CCDC 2090739'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Complex of Cu(I) bromide with bis(2-pyridyl)phenylarsine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 As2 Cl2 Cu2 N4'
_chemical_formula_sum            'C32 H26 As2 Cl2 Cu2 N4'
_chemical_formula_weight         814.39

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2247(19)
_cell_length_b                   9.2436(18)
_cell_length_c                   18.964(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.668(9)
_cell_angle_gamma                90
_cell_volume                     1594.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    3188
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.591
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16399
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_full        25.069
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2806
_reflns_number_gt                1718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0011P)²+34.0951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2806
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
As1 As 0.13458(15) 0.64858(15) 0.56179(8) 0.0447(4) Uani 1 1 d . . . . .
Cu1 Cu 0.09791(18) 0.42666(18) 0.42179(9) 0.0467(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1941(4) 0.3180(4) 0.3304(2) 0.0551(10) Uani 1 1 d . . . . .
N2 N 0.2621(12) 0.3998(12) 0.5115(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.1211(12) 0.6473(11) 0.4117(6) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.1270(14) 0.7049(15) 0.3459(8) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.1188 0.6434 0.3066 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2412(16) 0.7965(15) 0.6234(7) 0.050(4) Uani 1 1 d . . . . .
C6 C 0.1642(13) 0.8877(14) 0.4611(9) 0.051(4) Uani 1 1 d . . . . .
H6A H 0.1798 0.9478 0.5010 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2847(15) 0.4995(15) 0.5650(7) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.1433(13) 0.7386(13) 0.4679(7) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.1682(14) 0.8726(15) 0.6707(9) 0.061(4) Uani 1 1 d . . . . .
H9A H 0.0738 0.8456 0.6765 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3545(14) 0.2877(16) 0.5125(8) 0.055(4) Uani 1 1 d . . . . .
H10A H 0.3396 0.2208 0.4754 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1609(16) 0.9422(16) 0.3933(9) 0.061(4) Uani 1 1 d . . . . .
H11A H 0.1700 1.0413 0.3869 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1447(16) 0.8527(19) 0.3357(8) 0.062(4) Uani 1 1 d . . . . .
H12A H 0.1453 0.8895 0.2901 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4025(17) 0.4862(19) 0.6206(9) 0.073(5) Uani 1 1 d . . . . .
H13A H 0.4188 0.5559 0.6565 0.087 Uiso 1 1 calc R U . . .
C14 C 0.3886(19) 0.8327(19) 0.6217(9) 0.072(5) Uani 1 1 d . . . . .
H14A H 0.4414 0.7819 0.5921 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4724(18) 0.270(2) 0.5680(10) 0.077(5) Uani 1 1 d . . . . .
H15A H 0.5356 0.1910 0.5685 0.093 Uiso 1 1 calc R U . . .
C16 C 0.381(2) 1.017(2) 0.7074(10) 0.082(6) Uani 1 1 d . . . . .
H16A H 0.4285 1.0893 0.7369 0.098 Uiso 1 1 calc R U . . .
C17 C 0.494(2) 0.371(2) 0.6223(9) 0.085(6) Uani 1 1 d . . . . .
H17A H 0.5708 0.3597 0.6603 0.102 Uiso 1 1 calc R U . . .
C18 C 0.236(2) 0.987(2) 0.7082(10) 0.094(6) Uani 1 1 d . . . . .
H18A H 0.1828 1.0447 0.7348 0.113 Uiso 1 1 calc R U . . .
C19 C 0.454(2) 0.943(2) 0.6636(10) 0.078(5) Uani 1 1 d . . . . .
H19A H 0.5513 0.9663 0.6617 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
As1 C7 1.947(14) . ?
As1 C5 1.954(13) . ?
As1 C8 1.979(14) . ?
As1 Cu1 2.325(2) 3_566 ?
Cu1 N1 2.063(11) . ?
Cu1 N2 2.094(11) . ?
Cu1 Cl1 2.306(4) . ?
Cu1 As1 2.325(2) 3_566 ?
N2 C10 1.340(16) . ?
N2 C7 1.360(16) . ?
N1 C8 1.347(16) . ?
N1 C4 1.367(17) . ?
C4 C12 1.39(2) . ?
C5 C9 1.398(19) . ?
C5 C14 1.41(2) . ?
C6 C11 1.376(19) . ?
C6 C8 1.401(17) . ?
C7 C13 1.388(19) . ?
C9 C18 1.36(2) . ?
C10 C15 1.39(2) . ?
C11 C12 1.36(2) . ?
C13 C17 1.35(2) . ?
C14 C19 1.37(2) . ?
C15 C17 1.38(2) . ?
C16 C19 1.35(2) . ?
C16 C18 1.37(2) . ?

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
C7 As1 C5 101.1(6) . . ?
C7 As1 C8 100.9(5) . . ?
C5 As1 C8 98.7(5) . . ?
C7 As1 Cu1 116.8(4) . 3_566 ?
C5 As1 Cu1 120.8(4) . 3_566 ?
C8 As1 Cu1 115.1(3) . 3_566 ?
N1 Cu1 N2 96.9(4) . . ?
N1 Cu1 Cl1 107.6(3) . . ?
N2 Cu1 Cl1 104.0(3) . . ?
N1 Cu1 As1 114.9(3) . 3_566 ?
N2 Cu1 As1 114.4(3) . 3_566 ?
Cl1 Cu1 As1 116.77(12) . 3_566 ?
C10 N2 C7 119.7(12) . . ?
C10 N2 Cu1 118.3(10) . . ?
C7 N2 Cu1 121.6(9) . . ?
C8 N1 C4 117.0(12) . . ?
C8 N1 Cu1 123.4(9) . . ?
C4 N1 Cu1 119.3(9) . . ?
C12 C4 N1 122.2(14) . . ?
C9 C5 C14 117.9(13) . . ?
C9 C5 As1 119.2(11) . . ?
C14 C5 As1 123.0(11) . . ?
C11 C6 C8 117.7(14) . . ?
N2 C7 C13 120.6(13) . . ?
N2 C7 As1 115.9(10) . . ?
C13 C7 As1 123.3(11) . . ?
N1 C8 C6 123.3(13) . . ?
N1 C8 As1 115.1(9) . . ?
C6 C8 As1 121.6(11) . . ?
C18 C9 C5 119.7(15) . . ?
N2 C10 C15 121.3(15) . . ?
C12 C11 C6 120.7(14) . . ?
C11 C12 C4 119.0(14) . . ?
C17 C13 C7 119.4(16) . . ?
C19 C14 C5 119.8(16) . . ?
C17 C15 C10 118.5(16) . . ?
C19 C16 C18 119.4(18) . . ?
C15 C17 C13 120.5(16) . . ?
C16 C18 C9 121.1(19) . . ?
C16 C19 C14 121.5(17) . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.149

