# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_comp2_x3162fin
_database_code_depnum_ccdc_archive 'CCDC 2280114'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 As N O'
_chemical_formula_sum            'C18 H14 As N O'
_chemical_formula_weight         335.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.8156(7)
_cell_length_b                   11.5695(4)
_cell_length_c                   6.0573(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1458.76(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3090
_cell_measurement_theta_min      2.6190
_cell_measurement_theta_max      29.7170

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.327
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            13757
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         32.573
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4854
_reflns_number_gt                3832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.875
_reflns_Friedel_fraction_full    0.989

_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0486P)²+0.0966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4854
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
As1 As 0.60179(2) 0.77305(3) 0.73917(11) 0.02616(12) Uani 1 1 d . . . . .
O1 O 0.64238(15) 0.6391(3) 0.2936(5) 0.0328(7) Uani 1 1 d . . . . .
N1 N 0.47433(17) 0.8281(3) 0.6555(6) 0.0252(7) Uani 1 1 d . . . . .
C1 C 0.6728(2) 0.7995(4) 0.5372(8) 0.0310(10) Uani 1 1 d . . . . .
C2 C 0.7155(2) 0.8901(5) 0.5750(10) 0.0423(13) Uani 1 1 d . . . . .
H2 H 0.711265 0.935410 0.705044 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7637(3) 0.9151(6) 0.4273(10) 0.0555(17) Uani 1 1 d . . . . .
H3 H 0.792363 0.977336 0.454669 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7701(2) 0.8482(5) 0.2367(14) 0.0553(15) Uani 1 1 d . . . . .
H4 H 0.802460 0.866104 0.131653 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7293(2) 0.7561(5) 0.2013(10) 0.0467(16) Uani 1 1 d . . . . .
H5 H 0.734403 0.709343 0.073505 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6813(2) 0.7315(4) 0.3506(8) 0.0327(10) Uani 1 1 d . . . . .
C7 C 0.61318(19) 0.5711(4) 0.4534(7) 0.0260(9) Uani 1 1 d . . . . .
C8 C 0.6014(2) 0.4583(4) 0.3888(7) 0.0294(9) Uani 1 1 d . . . . .
H8 H 0.613383 0.432756 0.245598 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5718(2) 0.3825(4) 0.5362(8) 0.0319(10) Uani 1 1 d . . . . .
H9 H 0.562456 0.305417 0.492721 0.038 Uiso 1 1 calc R U . . .
C10 C 0.55613(17) 0.4199(3) 0.7442(11) 0.0301(8) Uani 1 1 d . . . . .
H10 H 0.537367 0.367596 0.846409 0.036 Uiso 1 1 calc R U . . .
C11 C 0.56746(19) 0.5338(4) 0.8072(7) 0.0272(9) Uani 1 1 d . . . . .
H11 H 0.556327 0.558754 0.951604 0.033 Uiso 1 1 calc R U . . .
C12 C 0.59494(19) 0.6108(4) 0.6598(7) 0.0241(8) Uani 1 1 d . . . . .
C13 C 0.53070(19) 0.8270(4) 0.5466(7) 0.0244(8) Uani 1 1 d . . . . .
C14 C 0.5372(2) 0.8602(4) 0.3306(7) 0.0277(9) Uani 1 1 d . . . . .
H14 H 0.578137 0.859601 0.261160 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4830(2) 0.8947(4) 0.2154(8) 0.0286(9) Uani 1 1 d . . . . .
H15 H 0.485742 0.916603 0.064503 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4247(2) 0.8966(4) 0.3254(7) 0.0309(9) Uani 1 1 d . . . . .
H16 H 0.386855 0.920699 0.250987 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4220(2) 0.8630(4) 0.5448(8) 0.0282(9) Uani 1 1 d . . . . .
C18 C 0.3597(2) 0.8641(5) 0.6713(8) 0.0375(11) Uani 1 1 d . . . . .
H18A H 0.347203 0.784594 0.707003 0.056 Uiso 1 1 calc R U . . .
H18B H 0.326174 0.900179 0.581145 0.056 Uiso 1 1 calc R U . . .
H18C H 0.365266 0.908183 0.808126 0.056 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 C1 1.943(4) . ?
As1 C12 1.944(5) . ?
As1 C13 1.985(4) . ?
O1 C6 1.385(6) . ?
O1 C7 1.388(5) . ?
N1 C17 1.341(6) . ?
N1 C13 1.346(5) . ?
C1 C6 1.388(7) . ?
C1 C2 1.394(7) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.384(7) . ?
C7 C12 1.385(6) . ?
C8 C9 1.395(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C13 C14 1.371(6) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.506(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 C12 93.0(2) . . ?
C1 As1 C13 98.51(19) . . ?
C12 As1 C13 95.95(18) . . ?
C6 O1 C7 121.3(3) . . ?
C17 N1 C13 117.8(4) . . ?
C6 C1 C2 118.6(5) . . ?
C6 C1 As1 121.4(4) . . ?
C2 C1 As1 120.0(4) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 O1 114.8(5) . . ?
C5 C6 C1 120.7(5) . . ?
O1 C6 C1 124.4(4) . . ?
C8 C7 C12 121.3(4) . . ?
C8 C7 O1 114.5(4) . . ?
C12 C7 O1 124.2(4) . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 118.8(4) . . ?
C11 C12 As1 119.5(3) . . ?
C7 C12 As1 121.6(3) . . ?
N1 C13 C14 123.5(4) . . ?
N1 C13 As1 111.4(3) . . ?
C14 C13 As1 125.1(3) . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N1 C17 C16 122.0(4) . . ?
N1 C17 C18 116.6(4) . . ?
C16 C17 C18 121.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_m103_tw2_4z_a
_database_code_depnum_ccdc_archive 'CCDC 2280477'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Di-μ-iodo-di-μ4-iodo-bis-[μ-4-methyl-6-(10H-phenoxarsinin-10-yl)pyridine-As,N]-tetracopper (I)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H56 As4 Cu8 I8 N4 O4'
_chemical_formula_weight         2864.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.740(3)
_cell_length_b                   12.961(3)
_cell_length_c                   14.868(3)
_cell_angle_alpha                117.28(3)
_cell_angle_beta                 110.95(3)
_cell_angle_gamma                90.70(3)
_cell_volume                     1991.4(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9452
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    6.891
_shelx_estimated_absorpt_T_min   0.299
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.328879
_exptl_absorpt_correction_T_max  0.433001
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14251
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14251
_reflns_number_gt                12844
_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.
;

_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.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+41.4716P] 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         14251
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3406(7) 0.4250(8) 0.1761(7) 0.0153(18) Uani 1 1 d . . . . .
C2 C 0.2317(8) 0.3740(8) 0.0869(7) 0.0159(18) Uani 1 1 d . . . . .
H2 H 0.1862 0.4222 0.0675 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1922(8) 0.2513(9) 0.0276(9) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.1199 0.2174 -0.0309 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2606(9) 0.1808(9) 0.0559(10) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.2350 0.0987 0.0144 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3672(10) 0.2294(10) 0.1452(10) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.4121 0.1810 0.1649 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4049(8) 0.3514(9) 0.2042(8) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.5448(8) 0.5013(9) 0.3864(8) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.6241(9) 0.5082(9) 0.4806(9) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.6499 0.4407 0.4784 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6668(9) 0.6162(10) 0.5803(9) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.7235 0.6215 0.6436 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6244(8) 0.7148(9) 0.5841(8) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.6497 0.7859 0.6510 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5452(8) 0.7083(8) 0.4899(8) 0.0190(19) Uani 1 1 d . . . . .
H11 H 0.5180 0.7758 0.4935 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5042(8) 0.6034(8) 0.3889(8) 0.0181(19) Uani 1 1 d . . . . .
C13 C 0.4939(7) 0.6148(8) 0.1894(7) 0.0165(18) Uani 1 1 d . . . . .
C14 C 0.5311(10) 0.6943(11) 0.0907(9) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.5123 0.7384 0.0545 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6282(10) 0.6465(11) 0.0960(11) 0.045(4) Uani 1 1 d . . . . .
H15 H 0.6725 0.6578 0.0620 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6610(9) 0.5825(11) 0.1504(10) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.5914(8) 0.5656(9) 0.1955(8) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.6087 0.5206 0.2308 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7677(10) 0.5304(13) 0.1582(11) 0.050(4) Uani 1 1 d . . . . .
H18A H 0.7455 0.4453 0.1157 0.075 Uiso 1 1 calc R U . . .
H18B H 0.8143 0.5545 0.2343 0.075 Uiso 1 1 calc R U . . .
H18C H 0.8109 0.5584 0.1295 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2565(7) 0.7879(8) 0.5420(7) 0.0161(18) Uani 1 1 d . . . . .
C22 C 0.3417(8) 0.8916(8) 0.6026(8) 0.0174(18) Uani 1 1 d . . . . .
H22 H 0.3623 0.9245 0.5658 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3959(8) 0.9458(9) 0.7171(8) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.4533 1.0141 0.7565 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3653(9) 0.8992(9) 0.7723(8) 0.024(2) Uani 1 1 d . . . . .
H24 H 0.4004 0.9364 0.8493 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2826(9) 0.7977(10) 0.7133(8) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.2611 0.7671 0.7512 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2296(8) 0.7386(8) 0.5983(8) 0.020(2) Uani 1 1 d . . . . .
C27 C 0.1106(8) 0.5510(9) 0.4399(8) 0.023(2) Uani 1 1 d . . . . .
C28 C 0.0657(9) 0.4367(9) 0.4159(9) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.0702 0.4228 0.4731 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0153(9) 0.3463(9) 0.3076(9) 0.024(2) Uani 1 1 d . . . . .
H29 H -0.0191 0.2728 0.2917 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0147(9) 0.3627(9) 0.2214(9) 0.027(2) Uani 1 1 d . . . . .
H30 H -0.0166 0.3003 0.1487 0.033 Uiso 1 1 calc R U . . .
C31 C 0.0622(8) 0.4747(8) 0.2468(8) 0.020(2) Uani 1 1 d . . . . .
H31 H 0.0624 0.4868 0.1899 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1093(8) 0.5691(8) 0.3550(7) 0.0177(19) Uani 1 1 d . . . . .
C33 C 0.0435(8) 0.8003(8) 0.3785(8) 0.020(2) Uani 1 1 d . . . . .
C34 C -0.0617(9) 0.9163(9) 0.3196(9) 0.027(2) Uani 1 1 d . . . . .
H34 H -0.0728 0.9624 0.2855 0.033 Uiso 1 1 calc R U . . .
C35 C -0.1402(9) 0.9040(10) 0.3617(10) 0.035(3) Uani 1 1 d . . . . .
H35 H -0.2027 0.9404 0.3539 0.042 Uiso 1 1 calc R U . . .
C36 C -0.1256(9) 0.8396(9) 0.4136(9) 0.031(3) Uani 1 1 d . . . . .
C37 C -0.0313(8) 0.7865(9) 0.4234(9) 0.026(2) Uani 1 1 d . . . . .
H37 H -0.0181 0.7422 0.4595 0.031 Uiso 1 1 calc R U . . .
C38 C -0.2081(10) 0.8247(11) 0.4627(10) 0.041(3) Uani 1 1 d . . . . .
H38A H -0.2085 0.7503 0.4620 0.062 Uiso 1 1 calc R U . . .
H38B H -0.2842 0.8262 0.4194 0.062 Uiso 1 1 calc R U . . .
H38C H -0.1831 0.8885 0.5377 0.062 Uiso 1 1 calc R U . . .
N1 N 0.4628(7) 0.6781(7) 0.1374(7) 0.0216(18) Uani 1 1 d . . . . .
N2 N 0.0305(7) 0.8634(7) 0.3264(7) 0.0203(17) Uani 1 1 d . . . . .
O1 O 0.5132(6) 0.3918(6) 0.2928(6) 0.0335(19) Uani 1 1 d . . . . .
O2 O 0.1507(7) 0.6346(7) 0.5504(6) 0.0319(19) Uani 1 1 d . . . . .
Cu1 Cu 0.26513(9) 0.72421(10) 0.27283(9) 0.01152(19) Uani 1 1 d . . . . .
Cu2 Cu 0.12869(12) 0.88107(13) 0.25105(12) 0.0291(3) Uani 1 1 d . . . . .
Cu3 Cu 0.2283(11) 0.9304(9) 0.1510(13) 0.042(2) Uani 0.50(3) 1 d . . P A 1
Cu3A Cu 0.1824(11) 0.8847(12) 0.1001(10) 0.041(2) Uani 0.50(3) 1 d . . P A 2
Cu4 Cu 0.32953(12) 0.76301(13) 0.13282(12) 0.0296(3) Uani 1 1 d . . . . .
As1 As 0.39386(7) 0.59559(8) 0.25717(7) 0.01221(18) Uani 1 1 d . . . . .
As2 As 0.17497(7) 0.72130(8) 0.38427(7) 0.01403(19) Uani 1 1 d . . . . .
I1 I 0.36828(5) 0.94174(5) 0.34885(5) 0.01455(12) Uani 1 1 d . . . . .
I2 I 0.10633(5) 0.66028(5) 0.07354(5) 0.01471(12) Uani 1 1 d . . . . .
I3 I 0.06912(7) 1.03210(7) 0.17620(7) 0.0375(2) Uani 1 1 d . . . . .
I4 I 0.31119(7) 0.85994(7) 0.00761(6) 0.03250(18) Uani 1 1 d . . . . .


_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
C1 C6 1.376(13) . ?
C1 C2 1.407(12) . ?
C1 As1 1.933(9) . ?
C2 C3 1.392(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(14) . ?
C5 H5 0.9300 . ?
C6 O1 1.402(11) . ?
C7 C8 1.363(14) . ?
C7 O1 1.374(12) . ?
C7 C12 1.416(13) . ?
C8 C9 1.398(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(13) . ?
C11 H11 0.9300 . ?
C12 As1 1.915(9) . ?
C13 N1 1.340(13) . ?
C13 C17 1.396(13) . ?
C13 As1 1.961(9) . ?
C14 N1 1.360(13) . ?
C14 C15 1.384(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(16) . ?
C16 C18 1.517(16) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C26 1.384(13) . ?
C21 C22 1.397(12) . ?
C21 As2 1.925(9) . ?
C22 C23 1.385(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(14) . ?
C25 H25 0.9300 . ?
C26 O2 1.382(11) . ?
C27 O2 1.374(11) . ?
C27 C32 1.381(14) . ?
C27 C28 1.413(14) . ?
C28 C29 1.376(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(12) . ?
C31 H31 0.9300 . ?
C32 As2 1.921(10) . ?
C33 N2 1.339(13) . ?
C33 C37 1.394(14) . ?
C33 As2 1.970(10) . ?
C34 N2 1.363(13) . ?
C34 C35 1.397(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.348(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(15) . ?
C36 C38 1.532(15) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 Cu4 2.032(9) . ?
N2 Cu2 2.025(8) . ?
Cu1 As2 2.3415(15) . ?
Cu1 As1 2.3468(15) . ?
Cu1 I1 2.6231(17) . ?
Cu1 I2 2.6422(18) . ?
Cu1 Cu4 2.7260(17) . ?
Cu1 Cu2 2.7474(19) . ?
Cu2 Cu3 2.537(5) . ?
Cu2 Cu3A 2.589(4) . ?
Cu2 I3 2.6600(17) . ?
Cu2 I2 2.785(2) . ?
Cu2 I1 2.7873(19) . ?
Cu3 I3 2.479(5) . ?
Cu3 Cu4 2.495(4) . ?
Cu3 I4 2.518(7) . ?
Cu3 I1 2.775(15) . ?
Cu3A I4 2.430(4) . ?
Cu3A I3 2.504(6) . ?
Cu3A Cu4 2.522(4) . ?
Cu3A I2 2.856(12) . ?
Cu4 I4 2.6340(15) . ?
Cu4 I2 2.7704(19) . ?
Cu4 I1 2.819(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.6(8) . . ?
C6 C1 As1 122.1(7) . . ?
C2 C1 As1 119.2(6) . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.4(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.4(10) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C1 C6 C5 122.0(9) . . ?
C1 C6 O1 123.9(9) . . ?
C5 C6 O1 114.1(9) . . ?
C8 C7 O1 115.0(9) . . ?
C8 C7 C12 120.3(9) . . ?
O1 C7 C12 124.7(9) . . ?
C7 C8 C9 120.5(10) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.5(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.6(9) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.0(9) . . ?
C11 C12 As1 121.2(7) . . ?
C7 C12 As1 120.8(7) . . ?
N1 C13 C17 122.5(9) . . ?
N1 C13 As1 115.8(6) . . ?
C17 C13 As1 121.7(8) . . ?
N1 C14 C15 121.1(13) . . ?
N1 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.7(11) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 116.7(11) . . ?
C17 C16 C18 120.8(13) . . ?
C15 C16 C18 122.5(12) . . ?
C16 C17 C13 120.7(11) . . ?
C16 C17 H17 119.6 . . ?
C13 C17 H17 119.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 118.7(8) . . ?
C26 C21 As2 121.7(7) . . ?
C22 C21 As2 119.6(7) . . ?
C23 C22 C21 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.3(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.2(9) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.1(10) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
O2 C26 C21 125.8(8) . . ?
O2 C26 C25 115.2(9) . . ?
C21 C26 C25 119.0(9) . . ?
O2 C27 C32 126.8(9) . . ?
O2 C27 C28 113.5(9) . . ?
C32 C27 C28 119.7(9) . . ?
C29 C28 C27 119.6(10) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.2(9) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 118.3(9) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C32 121.8(9) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C31 119.3(9) . . ?
C27 C32 As2 121.2(7) . . ?
C31 C32 As2 119.6(7) . . ?
N2 C33 C37 123.7(10) . . ?
N2 C33 As2 115.3(7) . . ?
C37 C33 As2 121.0(8) . . ?
N2 C34 C35 122.8(11) . . ?
N2 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 120.3(11) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 118.1(11) . . ?
C35 C36 C38 122.5(11) . . ?
C37 C36 C38 119.4(12) . . ?
C36 C37 C33 119.2(12) . . ?
C36 C37 H37 120.4 . . ?
C33 C37 H37 120.4 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 N1 C14 117.2(10) . . ?
C13 N1 Cu4 125.7(6) . . ?
C14 N1 Cu4 116.9(8) . . ?
C33 N2 C34 115.9(9) . . ?
C33 N2 Cu2 126.7(6) . . ?
C34 N2 Cu2 117.4(7) . . ?
C7 O1 C6 122.6(7) . . ?
C27 O2 C26 123.0(8) . . ?
As2 Cu1 As1 111.73(5) . . ?
As2 Cu1 I1 110.38(6) . . ?
As1 Cu1 I1 111.21(5) . . ?
As2 Cu1 I2 108.93(5) . . ?
As1 Cu1 I2 109.36(6) . . ?
I1 Cu1 I2 104.99(6) . . ?
As2 Cu1 Cu4 164.88(6) . . ?
As1 Cu1 Cu4 83.26(5) . . ?
I1 Cu1 Cu4 63.56(5) . . ?
I2 Cu1 Cu4 62.12(5) . . ?
As2 Cu1 Cu2 83.23(5) . . ?
As1 Cu1 Cu2 164.96(6) . . ?
I1 Cu1 Cu2 62.48(5) . . ?
I2 Cu1 Cu2 62.19(5) . . ?
Cu4 Cu1 Cu2 81.74(5) . . ?
N2 Cu2 Cu3 169.1(3) . . ?
N2 Cu2 Cu3A 159.6(4) . . ?
N2 Cu2 I3 112.2(2) . . ?
Cu3 Cu2 I3 56.93(13) . . ?
Cu3A Cu2 I3 56.96(13) . . ?
N2 Cu2 Cu1 98.8(2) . . ?
Cu3 Cu2 Cu1 92.15(13) . . ?
Cu3A Cu2 Cu1 93.21(11) . . ?
I3 Cu2 Cu1 149.06(6) . . ?
N2 Cu2 I2 109.3(2) . . ?
Cu3 Cu2 I2 76.5(3) . . ?
Cu3A Cu2 I2 64.1(3) . . ?
I3 Cu2 I2 108.82(6) . . ?
Cu1 Cu2 I2 57.05(5) . . ?
N2 Cu2 I1 124.2(2) . . ?
Cu3 Cu2 I1 62.6(4) . . ?
Cu3A Cu2 I1 76.2(3) . . ?
I3 Cu2 I1 103.70(6) . . ?
Cu1 Cu2 I1 56.57(5) . . ?
I2 Cu2 I1 97.11(6) . . ?
I3 Cu3 Cu4 152.4(3) . . ?
I3 Cu3 I4 135.2(5) . . ?
Cu4 Cu3 I4 63.39(13) . . ?
I3 Cu3 Cu2 64.04(11) . . ?
Cu4 Cu3 Cu2 90.75(15) . . ?
I4 Cu3 Cu2 148.8(4) . . ?
I3 Cu3 I1 109.1(4) . . ?
Cu4 Cu3 I1 64.4(2) . . ?
I4 Cu3 I1 114.3(3) . . ?
Cu2 Cu3 I1 63.1(2) . . ?
I4 Cu3A I3 138.9(4) . . ?
I4 Cu3A Cu4 64.23(11) . . ?
I3 Cu3A Cu4 148.0(4) . . ?
I4 Cu3A Cu2 151.9(3) . . ?
I3 Cu3A Cu2 62.95(12) . . ?
Cu4 Cu3A Cu2 88.96(14) . . ?
I4 Cu3A I2 108.4(3) . . ?
I3 Cu3A I2 111.2(3) . . ?
Cu4 Cu3A I2 61.64(19) . . ?
Cu2 Cu3A I2 61.29(18) . . ?
N1 Cu4 Cu3 157.5(4) . . ?
N1 Cu4 Cu3A 165.5(3) . . ?
N1 Cu4 I4 109.4(2) . . ?
Cu3 Cu4 I4 58.74(19) . . ?
Cu3A Cu4 I4 56.20(11) . . ?
N1 Cu4 Cu1 99.1(2) . . ?
Cu3 Cu4 Cu1 93.59(15) . . ?
Cu3A Cu4 Cu1 95.24(11) . . ?
I4 Cu4 Cu1 151.40(7) . . ?
N1 Cu4 I2 125.0(2) . . ?
Cu3 Cu4 I2 77.4(3) . . ?
Cu3A Cu4 I2 65.1(3) . . ?
I4 Cu4 I2 105.27(6) . . ?
Cu1 Cu4 I2 57.46(5) . . ?
N1 Cu4 I1 109.9(2) . . ?
Cu3 Cu4 I1 62.6(4) . . ?
Cu3A Cu4 I1 76.6(3) . . ?
I4 Cu4 I1 109.36(6) . . ?
Cu1 Cu4 I1 56.44(4) . . ?
I2 Cu4 I1 96.71(6) . . ?
C12 As1 C1 95.8(4) . . ?
C12 As1 C13 101.2(4) . . ?
C1 As1 C13 101.3(4) . . ?
C12 As1 Cu1 119.1(3) . . ?
C1 As1 Cu1 121.6(3) . . ?
C13 As1 Cu1 114.2(3) . . ?
C32 As2 C21 96.3(4) . . ?
C32 As2 C33 101.7(4) . . ?
C21 As2 C33 100.3(4) . . ?
C32 As2 Cu1 117.7(3) . . ?
C21 As2 Cu1 122.3(3) . . ?
C33 As2 Cu1 114.8(3) . . ?
Cu1 I1 Cu3 89.7(2) . . ?
Cu1 I1 Cu2 60.95(5) . . ?
Cu3 I1 Cu2 54.27(15) . . ?
Cu1 I1 Cu4 60.00(5) . . ?
Cu3 I1 Cu4 52.98(16) . . ?
Cu2 I1 Cu4 79.41(6) . . ?
Cu1 I2 Cu4 60.43(5) . . ?
Cu1 I2 Cu2 60.76(5) . . ?
Cu4 I2 Cu2 80.28(6) . . ?
Cu1 I2 Cu3A 89.7(3) . . ?
Cu4 I2 Cu3A 53.23(17) . . ?
Cu2 I2 Cu3A 54.62(17) . . ?
Cu3 I3 Cu2 59.03(12) . . ?
Cu3A I3 Cu2 60.09(10) . . ?
Cu3A I4 Cu4 59.57(10) . . ?
Cu3 I4 Cu4 57.88(12) . . ?

_refine_diff_density_max         3.011
_refine_diff_density_min         -3.454
_refine_diff_density_rms         0.222

####################################################################### 
# 
# 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_Milya26_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2280475'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetra-μ-iodo-bis-[(η1-N)-2-(10H-phenoxarsinin-10-yl)pyridine]-bis-[μ-2-(10H-phenoxarsinin-10-yl)pyridine -As,N]-tetracopper (I)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 As2 Cu2 I2 N2 O2'
_chemical_formula_weight         1023.27

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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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                   10.1142(18)
_cell_length_b                   11.804(2)
_cell_length_c                   14.647(3)
_cell_angle_alpha                81.337(10)
_cell_angle_beta                 86.102(10)
_cell_angle_gamma                70.406(9)
_cell_volume                     1628.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8975
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.72

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    5.253
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37415
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7046
_reflns_number_gt                4995
_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)+(0.1375P)²] 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         7046
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.4554(9) 0.7806(9) 0.6448(6) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.4027(10) 0.8920(9) 0.5925(6) 0.026(2) Uani 1 1 d . . . . .
H2 H 0.3905 0.9623 0.6182 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3670(11) 0.9001(10) 0.5000(7) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.3345 0.9748 0.4631 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3821(11) 0.7916(11) 0.4649(7) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.3579 0.7956 0.4041 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4304(10) 0.6824(9) 0.5168(7) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.4376 0.6124 0.4921 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4693(9) 0.6742(9) 0.6071(6) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.5624(9) 0.5220(9) 0.7402(6) 0.0211(19) Uani 1 1 d . . . . .
C8 C 0.6016(10) 0.3992(9) 0.7673(8) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.6004 0.3480 0.7252 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6427(11) 0.3514(9) 0.8565(8) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.6656 0.2682 0.8744 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6507(12) 0.4229(10) 0.9195(8) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.6797 0.3895 0.9794 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6127(10) 0.5521(9) 0.8904(7) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.6182 0.6026 0.9319 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5685(9) 0.6014(9) 0.8018(6) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.3296(8) 0.8132(7) 0.8392(6) 0.0140(16) Uani 1 1 d . . . . .
C15 C 0.1974(9) 0.8985(8) 0.9611(6) 0.0203(19) Uani 1 1 d . . . . .
H15 H 0.1869 0.9433 1.0097 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0957(9) 0.8516(9) 0.9492(7) 0.026(2) Uani 1 1 d . . . . .
H16 H 0.0165 0.8665 0.9876 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1113(9) 0.7806(9) 0.8784(6) 0.024(2) Uani 1 1 d . . . . .
H17 H 0.0435 0.7463 0.8695 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2281(9) 0.7628(9) 0.8229(7) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.2402 0.7174 0.7744 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9948(9) 0.6005(9) 0.7168(7) 0.025(2) Uani 1 1 d . . . . .
C22 C 0.9681(12) 0.5593(9) 0.8087(8) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.8779 0.5877 0.8337 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0743(13) 0.4771(10) 0.8622(8) 0.045(3) Uani 1 1 d . . . . .
H23 H 1.0568 0.4522 0.9238 0.054 Uiso 1 1 calc R U . . .
C24 C 1.2060(11) 0.4321(10) 0.8242(7) 0.035(2) Uani 1 1 d . . . . .
H24 H 1.2763 0.3741 0.8601 0.043 Uiso 1 1 calc R U . . .
C25 C 1.2368(11) 0.4706(9) 0.7343(8) 0.034(2) Uani 1 1 d . . . . .
H25 H 1.3277 0.4434 0.7103 0.041 Uiso 1 1 calc R U . . .
C26 C 1.1265(9) 0.5522(9) 0.6800(7) 0.027(2) Uani 1 1 d . . . . .
C27 C 1.0781(9) 0.6220(9) 0.5190(7) 0.026(2) Uani 1 1 d . . . . .
C28 C 1.1381(10) 0.5998(9) 0.4319(7) 0.029(2) Uani 1 1 d . . . . .
H28 H 1.2337 0.5583 0.4270 0.034 Uiso 1 1 calc R U . . .
C29 C 1.0621(11) 0.6365(9) 0.3564(7) 0.030(2) Uani 1 1 d . . . . .
H29 H 1.1043 0.6221 0.2989 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9171(10) 0.6972(9) 0.3637(7) 0.029(2) Uani 1 1 d . . . . .
H30 H 0.8627 0.7204 0.3111 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8554(10) 0.7226(9) 0.4472(8) 0.031(2) Uani 1 1 d . . . . .
H31 H 0.7596 0.7642 0.4509 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9349(9) 0.6866(9) 0.5278(7) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.8937(8) 0.8607(9) 0.6636(7) 0.024(2) Uani 1 1 d . . . . .
C35 C 0.8485(11) 1.0194(10) 0.7521(8) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.7950 1.0637 0.7970 0.041 Uiso 1 1 calc R U . . .
C36 C 0.9567(11) 1.0536(10) 0.7097(8) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.9800 1.1160 0.7290 0.043 Uiso 1 1 calc R U . . .
C37 C 1.0298(12) 0.9959(11) 0.6394(8) 0.041(3) Uani 1 1 d . . . . .
H37 H 1.0972 1.0234 0.6060 0.049 Uiso 1 1 calc R U . . .
C38 C 1.0023(9) 0.8937(9) 0.6178(7) 0.029(2) Uani 1 1 d . . . . .
H38 H 1.0564 0.8490 0.5733 0.035 Uiso 1 1 calc R U . . .
N14 N 0.3129(7) 0.8840(7) 0.9064(5) 0.0181(15) Uani 1 1 d . . . . .
N34 N 0.8151(7) 0.9214(7) 0.7311(5) 0.0222(17) Uani 1 1 d . . . . .
As1 As 0.51052(8) 0.77643(8) 0.76942(6) 0.0171(2) Uani 1 1 d . . . . .
As2 As 0.84246(9) 0.71840(9) 0.64541(7) 0.0243(3) Uani 1 1 d . . . . .
I1 I 0.69894(5) 0.84561(5) 0.97343(4) 0.0213(2) Uani 1 1 d . . . . .
I2 I 0.45207(6) 1.11981(6) 0.76132(4) 0.0268(2) Uani 1 1 d . . . . .
Cu1 Cu 0.44137(10) 0.98509(10) 0.92076(8) 0.0222(3) Uani 1 1 d . . . . .
Cu2 Cu 0.64060(10) 0.89890(10) 0.79330(8) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.5209(7) 0.5572(6) 0.6504(5) 0.0322(16) Uani 1 1 d . . . . .
O2 O 1.1693(6) 0.5823(6) 0.5914(5) 0.0304(16) 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
C1 C2 1.372(14) . ?
C1 C6 1.408(13) . ?
C1 As1 1.933(8) . ?
C2 C3 1.407(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(12) . ?
C5 H5 0.9300 . ?
C6 O1 1.371(12) . ?
C7 O1 1.369(11) . ?
C7 C8 1.370(14) . ?
C7 C12 1.413(12) . ?
C8 C9 1.376(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.445(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(13) . ?
C11 H11 0.9300 . ?
C12 As1 1.941(10) . ?
C13 N14 1.351(10) . ?
C13 C18 1.397(12) . ?
C13 As1 1.982(8) . ?
C15 N14 1.348(11) . ?
C15 C16 1.352(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C21 C26 1.369(12) . ?
C21 C22 1.401(15) . ?
C21 As2 1.935(9) . ?
C22 C23 1.378(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(14) . ?
C25 H25 0.9300 . ?
C26 O2 1.374(12) . ?
C27 O2 1.374(11) . ?
C27 C28 1.397(13) . ?
C27 C32 1.399(12) . ?
C28 C29 1.324(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(14) . ?
C31 H31 0.9300 . ?
C32 As2 1.930(9) . ?
C33 N34 1.359(11) . ?
C33 C38 1.384(13) . ?
C33 As2 1.975(9) . ?
C35 C36 1.370(15) . ?
C35 N34 1.390(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.357(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.409(15) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N14 Cu1 2.076(7) . ?
N34 Cu2 2.009(8) . ?
As1 Cu2 2.3311(13) . ?
I1 Cu1 2.6657(13) . ?
I1 Cu1 2.6724(12) 2_677 ?
I1 Cu2 2.6771(13) . ?
I2 Cu1 2.6376(14) . ?
I2 Cu2 2.6597(14) . ?
Cu1 I1 2.6723(12) 2_677 ?
Cu1 Cu2 2.6957(15) . ?
Cu1 Cu1 2.796(2) 2_677 ?

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
C2 C1 C6 120.1(8) . . ?
C2 C1 As1 117.7(6) . . ?
C6 C1 As1 122.2(7) . . ?
C1 C2 C3 120.1(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 118.1(10) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C5 113.5(8) . . ?
O1 C6 C1 126.7(7) . . ?
C5 C6 C1 119.8(9) . . ?
O1 C7 C8 114.1(8) . . ?
O1 C7 C12 124.9(9) . . ?
C8 C7 C12 120.9(9) . . ?
C7 C8 C9 120.3(9) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.7(10) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.1(10) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 118.1(9) . . ?
C11 C12 As1 118.5(7) . . ?
C7 C12 As1 123.3(7) . . ?
N14 C13 C18 121.9(7) . . ?
N14 C13 As1 116.6(5) . . ?
C18 C13 As1 121.4(6) . . ?
N14 C15 C16 123.7(8) . . ?
N14 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 119.2(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C13 119.5(8) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C26 C21 C22 118.6(9) . . ?
C26 C21 As2 122.6(8) . . ?
C22 C21 As2 118.8(7) . . ?
C23 C22 C21 120.5(10) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.7(11) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.6(10) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.9(10) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C21 C26 O2 125.7(9) . . ?
C21 C26 C25 121.5(10) . . ?
O2 C26 C25 112.7(8) . . ?
O2 C27 C28 115.8(8) . . ?
O2 C27 C32 124.1(8) . . ?
C28 C27 C32 120.1(9) . . ?
C29 C28 C27 121.6(9) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.4(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.6(9) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.7(9) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 117.5(9) . . ?
C27 C32 As2 122.9(7) . . ?
C31 C32 As2 119.4(7) . . ?
N34 C33 C38 122.2(8) . . ?
N34 C33 As2 112.5(6) . . ?
C38 C33 As2 125.2(7) . . ?
C36 C35 N34 123.0(9) . . ?
C36 C35 H35 118.5 . . ?
N34 C35 H35 118.5 . . ?
C37 C36 C35 119.5(10) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 119.1(10) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C37 119.2(9) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C15 N14 C13 117.1(7) . . ?
C15 N14 Cu1 118.5(5) . . ?
C13 N14 Cu1 124.0(5) . . ?
C33 N34 C35 116.7(8) . . ?
C33 N34 Cu2 127.3(6) . . ?
C35 N34 Cu2 115.6(6) . . ?
C1 As1 C12 96.4(4) . . ?
C1 As1 C13 103.0(3) . . ?
C12 As1 C13 96.5(4) . . ?
C1 As1 Cu2 118.1(3) . . ?
C12 As1 Cu2 125.5(2) . . ?
C13 As1 Cu2 113.3(2) . . ?
C32 As2 C21 94.3(4) . . ?
C32 As2 C33 99.6(4) . . ?
C21 As2 C33 95.4(4) . . ?
Cu1 I1 Cu1 63.18(4) . 2_677 ?
Cu1 I1 Cu2 60.60(4) . . ?
Cu1 I1 Cu2 116.07(4) 2_677 . ?
Cu1 I2 Cu2 61.18(4) . . ?
N14 Cu1 I2 108.2(2) . . ?
N14 Cu1 I1 112.3(2) . . ?
I2 Cu1 I1 110.41(4) . . ?
N14 Cu1 I1 107.08(18) . 2_677 ?
I2 Cu1 I1 101.24(5) . 2_677 ?
I1 Cu1 I1 116.82(4) . 2_677 ?
N14 Cu1 Cu2 98.94(18) . . ?
I2 Cu1 Cu2 59.82(4) . . ?
I1 Cu1 Cu2 59.91(4) . . ?
I1 Cu1 Cu2 151.96(5) 2_677 . ?
N14 Cu1 Cu1 130.0(2) . 2_677 ?
I2 Cu1 Cu1 121.25(6) . 2_677 ?
I1 Cu1 Cu1 58.53(4) . 2_677 ?
I1 Cu1 Cu1 58.30(4) 2_677 2_677 ?
Cu2 Cu1 Cu1 111.44(6) . 2_677 ?
N34 Cu2 As1 132.0(2) . . ?
N34 Cu2 I2 102.8(2) . . ?
As1 Cu2 I2 101.84(5) . . ?
N34 Cu2 I1 104.9(2) . . ?
As1 Cu2 I1 104.75(5) . . ?
I2 Cu2 I1 109.38(4) . . ?
N34 Cu2 Cu1 142.2(2) . . ?
As1 Cu2 Cu1 85.65(5) . . ?
I2 Cu2 Cu1 59.01(4) . . ?
I1 Cu2 Cu1 59.49(4) . . ?
C7 O1 C6 126.3(7) . . ?
C26 O2 C27 122.1(7) . . ?

_refine_diff_density_max         1.799
_refine_diff_density_min         -2.554
_refine_diff_density_rms         0.379


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_comp6_x3171fin
_database_code_depnum_ccdc_archive 'CCDC 2280116'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 As2 Cu4 I4 N2 O2'
_chemical_formula_sum            'C36 H28 As2 Cu4 I4 N2 O2'
_chemical_formula_weight         1432.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
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'

_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                   10.0169(2)
_cell_length_b                   10.2066(2)
_cell_length_c                   10.8297(2)
_cell_angle_alpha                102.188(2)
_cell_angle_beta                 100.864(2)
_cell_angle_gamma                110.067(2)
_cell_volume                     974.64(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    19095
_cell_measurement_theta_min      2.4310
_cell_measurement_theta_max      35.6170

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    7.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            34231
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         35.732
_diffrn_reflns_theta_full        34.340
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8651
_reflns_number_gt                7826
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0294P)²+0.8300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8651
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
I1 I 0.79793(2) 0.48543(2) 0.34381(2) 0.01585(3) Uani 1 1 d . . . . .
I2 I 0.93542(2) 0.13509(2) 0.35101(2) 0.01889(3) Uani 1 1 d . . . . .
As1 As 0.79826(2) 0.46708(2) 0.71520(2) 0.01264(4) Uani 1 1 d . . . . .
Cu1 Cu 0.95757(3) 0.57398(3) 0.59452(2) 0.01631(4) Uani 1 1 d . . . . .
Cu2 Cu 0.78427(3) 0.26349(3) 0.43614(2) 0.01801(5) Uani 1 1 d . . . . .
O1 O 0.71609(19) 0.42285(17) 0.98122(15) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.60475(17) 0.22699(17) 0.49829(15) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.84547(19) 0.35324(19) 0.82375(17) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.9231(2) 0.2677(2) 0.78765(19) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.956460 0.269736 0.711305 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9521(2) 0.1797(2) 0.8617(2) 0.0196(3) Uani 1 1 d . . . . .
H3 H 1.004165 0.121338 0.835917 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9041(2) 0.1780(2) 0.9744(2) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.924116 0.118520 1.025735 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8277(2) 0.2620(2) 1.01213(19) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.795334 0.260292 1.089025 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7981(2) 0.3496(2) 0.93660(18) 0.0167(3) Uani 1 1 d . . . . .
C7 C 0.7120(2) 0.5458(2) 0.95131(18) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.6684(2) 0.6307(2) 1.0403(2) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.647356 0.602938 1.115212 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6558(2) 0.7554(2) 1.0196(2) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.625764 0.813285 1.080198 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6869(3) 0.7966(2) 0.9103(2) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.678304 0.882574 0.896299 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7304(2) 0.7120(2) 0.8218(2) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.752266 0.740635 0.747470 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7423(2) 0.58477(19) 0.84100(17) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.60219(19) 0.32217(19) 0.60473(17) 0.0143(3) Uani 1 1 d . . . . .
C14 C 0.4715(2) 0.3172(2) 0.63335(19) 0.0181(3) Uani 1 1 d . . . . .
H14 H 0.473031 0.387103 0.707646 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3383(2) 0.2075(2) 0.5508(2) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.247010 0.201001 0.567909 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3409(2) 0.1083(2) 0.4435(2) 0.0192(3) Uani 1 1 d . . . . .
H16 H 0.251097 0.031772 0.386986 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4751(2) 0.1206(2) 0.41828(18) 0.0155(3) Uani 1 1 d . . . . .
C18 C 0.4825(2) 0.0191(2) 0.2998(2) 0.0207(3) Uani 1 1 d . . . . .
H18A H 0.519165 0.074311 0.240720 0.031 Uiso 1 1 calc R U . . .
H18B H 0.383309 -0.056992 0.253241 0.031 Uiso 1 1 calc R U . . .
H18C H 0.549803 -0.026413 0.327962 0.031 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 Cu2 2.6354(3) . ?
I1 Cu1 2.6610(3) . ?
I1 Cu1 2.7177(3) 2_766 ?
I2 Cu2 2.4975(3) . ?
I2 Cu1 2.6743(3) 2_766 ?
As1 C12 1.9163(18) . ?
As1 C1 1.9235(17) . ?
As1 C13 1.9622(18) . ?
As1 Cu1 2.3745(3) . ?
Cu1 Cu2 2.6762(3) 2_766 ?
Cu1 Cu1 2.7251(5) 2_766 ?
Cu1 Cu2 2.9675(4) . ?
Cu2 N1 1.9819(16) . ?
O1 C7 1.372(2) . ?
O1 C6 1.374(2) . ?
N1 C17 1.352(2) . ?
N1 C13 1.352(2) . ?
C1 C6 1.395(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.387(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.501(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 I1 Cu1 68.148(8) . . ?
Cu2 I1 Cu1 59.968(8) . 2_766 ?
Cu1 I1 Cu1 60.871(9) . 2_766 ?
Cu2 I2 Cu1 62.213(8) . 2_766 ?
C12 As1 C1 96.84(8) . . ?
C12 As1 C13 100.32(8) . . ?
C1 As1 C13 98.29(7) . . ?
C12 As1 Cu1 120.98(6) . . ?
C1 As1 Cu1 121.98(5) . . ?
C13 As1 Cu1 114.01(5) . . ?
As1 Cu1 I1 107.527(10) . . ?
As1 Cu1 I2 117.400(11) . 2_766 ?
I1 Cu1 I2 102.144(9) . 2_766 ?
As1 Cu1 Cu2 155.126(13) . 2_766 ?
I1 Cu1 Cu2 97.342(10) . 2_766 ?
I2 Cu1 Cu2 55.651(8) 2_766 2_766 ?
As1 Cu1 I1 106.846(10) . 2_766 ?
I1 Cu1 I1 119.129(9) . 2_766 ?
I2 Cu1 I1 104.371(9) 2_766 2_766 ?
Cu2 Cu1 I1 58.488(8) 2_766 2_766 ?
As1 Cu1 Cu1 125.668(15) . 2_766 ?
I1 Cu1 Cu1 60.592(9) . 2_766 ?
I2 Cu1 Cu1 116.932(13) 2_766 2_766 ?
Cu2 Cu1 Cu1 66.643(11) 2_766 2_766 ?
I1 Cu1 Cu1 58.537(9) 2_766 2_766 ?
As1 Cu1 Cu2 73.577(9) . . ?
I1 Cu1 Cu2 55.515(8) . . ?
I2 Cu1 Cu2 157.639(11) 2_766 . ?
Cu2 Cu1 Cu2 122.532(10) 2_766 . ?
I1 Cu1 Cu2 89.544(9) 2_766 . ?
Cu1 Cu1 Cu2 55.889(10) 2_766 . ?
N1 Cu2 I2 141.26(5) . . ?
N1 Cu2 I1 102.21(4) . . ?
I2 Cu2 I1 112.150(10) . . ?
N1 Cu2 Cu1 155.86(5) . 2_766 ?
I2 Cu2 Cu1 62.137(8) . 2_766 ?
I1 Cu2 Cu1 61.543(8) . 2_766 ?
N1 Cu2 Cu1 99.05(5) . . ?
I2 Cu2 Cu1 114.458(10) . . ?
I1 Cu2 Cu1 56.336(7) . . ?
Cu1 Cu2 Cu1 57.467(10) 2_766 . ?
C7 O1 C6 124.10(16) . . ?
C17 N1 C13 118.68(16) . . ?
C17 N1 Cu2 118.48(12) . . ?
C13 N1 Cu2 121.56(12) . . ?
C6 C1 C2 118.72(16) . . ?
C6 C1 As1 120.91(14) . . ?
C2 C1 As1 120.32(13) . . ?
C3 C2 C1 121.02(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.29(18) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.68(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.67(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O1 C6 C1 125.28(17) . . ?
O1 C6 C5 114.04(17) . . ?
C1 C6 C5 120.63(18) . . ?
O1 C7 C12 125.29(16) . . ?
O1 C7 C8 114.04(17) . . ?
C12 C7 C8 120.64(18) . . ?
C9 C8 C7 119.85(19) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.24(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.49(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.95(17) . . ?
C7 C12 As1 121.30(13) . . ?
C11 C12 As1 119.75(14) . . ?
N1 C13 C14 122.64(17) . . ?
N1 C13 As1 114.44(13) . . ?
C14 C13 As1 122.93(14) . . ?
C13 C14 C15 118.51(18) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.94(18) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.95(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N1 C17 C16 121.25(17) . . ?
N1 C17 C18 117.01(16) . . ?
C16 C17 C18 121.72(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_Milya145_a
_database_code_depnum_ccdc_archive 'CCDC 2296716'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 As2 Cu4 I4 N2 O2'
_chemical_formula_weight         1432.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0801(17)
_cell_length_b                   10.3208(18)
_cell_length_c                   10.9161(19)
_cell_angle_alpha                103.093(7)
_cell_angle_beta                 100.312(7)
_cell_angle_gamma                109.725(6)
_cell_volume                     1000.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9172
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      35.54

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.205
_exptl_absorpt_coefficient_mu    6.862
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84543
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         36.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9081
_reflns_number_gt                7825
_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)+(0.1000P)²+0.2005P] 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         9081
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_restrained_S_all      0.891
_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
As1 As 0.20303(2) 0.53305(2) 0.28623(2) 0.02758(5) Uani 1 1 d . . . . .
C1 C 0.1563(2) 0.6456(2) 0.18012(19) 0.0300(3) Uani 1 1 d . . . . .
C2 C 0.0791(2) 0.7311(2) 0.2173(2) 0.0371(4) Uani 1 1 d . . . . .
H2 H 0.0470 0.7301 0.2919 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0498(3) 0.8172(3) 0.1444(3) 0.0471(6) Uani 1 1 d . . . . .
H3 H -0.0003 0.8746 0.1707 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0956(3) 0.8172(3) 0.0323(3) 0.0498(6) Uani 1 1 d . . . . .
H4 H 0.0743 0.8736 -0.0174 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1730(4) 0.7343(3) -0.0072(2) 0.0477(6) Uani 1 1 d . . . . .
H5 H 0.2053 0.7362 -0.0817 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2014(3) 0.6480(2) 0.0672(2) 0.0358(4) Uani 1 1 d . . . . .
C7 C 0.2869(3) 0.4534(2) 0.0499(2) 0.0360(4) Uani 1 1 d . . . . .
C8 C 0.3301(3) 0.3682(3) -0.0405(3) 0.0479(6) Uani 1 1 d . . . . .
H8 H 0.3505 0.3945 -0.1133 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3422(4) 0.2446(4) -0.0206(4) 0.0579(8) Uani 1 1 d . . . . .
H9 H 0.3704 0.1874 -0.0808 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3132(4) 0.2055(4) 0.0861(4) 0.0590(8) Uani 1 1 d . . . . .
H10 H 0.3214 0.1218 0.0982 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2716(3) 0.2905(3) 0.1769(3) 0.0468(5) Uani 1 1 d . . . . .
H11 H 0.2520 0.2634 0.2495 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2590(2) 0.4159(2) 0.1600(2) 0.0326(3) Uani 1 1 d . . . . .
C13 C 0.3970(2) 0.6774(2) 0.39652(19) 0.0295(3) Uani 1 1 d . . . . .
C14 C 0.5264(2) 0.6825(3) 0.3672(3) 0.0406(4) Uani 1 1 d . . . . .
H14 H 0.5254 0.6148 0.2941 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6577(3) 0.7907(3) 0.4494(3) 0.0474(6) Uani 1 1 d . . . . .
H15 H 0.7464 0.7961 0.4327 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6547(3) 0.8902(3) 0.5563(3) 0.0445(5) Uani 1 1 d . . . . .
H16 H 0.7413 0.9650 0.6110 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5213(2) 0.8780(2) 0.5818(2) 0.0351(4) Uani 1 1 d . . . . .
C18 C 0.5141(3) 0.9798(3) 0.7003(3) 0.0467(5) Uani 1 1 d . . . . .
H18A H 0.4368 1.0114 0.6756 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6059 1.0622 0.7368 0.070 Uiso 1 1 calc R U . . .
H18C H 0.4949 0.9311 0.7643 0.070 Uiso 1 1 calc R U . . .
Cu1 Cu 0.04400(3) 0.42620(3) 0.40525(3) 0.03713(7) Uani 1 1 d . . . . .
Cu2 Cu 0.21490(3) 0.73524(4) 0.56524(3) 0.04123(7) Uani 1 1 d . . . . .
I1 I 0.20086(2) 0.51526(2) 0.65524(2) 0.03614(5) Uani 1 1 d . . . . .
I2 I 0.06268(2) 0.86198(2) 0.65019(2) 0.04537(6) Uani 1 1 d . . . . .
N1 N 0.39356(18) 0.77163(18) 0.50260(16) 0.0290(3) Uani 1 1 d . . . . .
O1 O 0.2818(3) 0.5744(3) 0.0203(2) 0.0538(5) 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
As1 C12 1.914(2) . ?
As1 C1 1.922(2) . ?
As1 C13 1.9674(19) . ?
As1 Cu1 2.3823(4) . ?
C1 C6 1.390(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.372(3) . ?
C7 O1 1.374(3) . ?
C7 C12 1.390(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C13 N1 1.347(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9300 . ?
C17 N1 1.352(3) . ?
C17 C18 1.501(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cu1 I1 2.6702(6) . ?
Cu1 I2 2.6761(6) 2_566 ?
Cu1 Cu2 2.7018(6) 2_566 ?
Cu1 I1 2.7380(5) 2_566 ?
Cu1 Cu1 2.7438(7) 2_566 ?
Cu1 Cu2 2.9801(7) . ?
Cu2 N1 1.9882(18) . ?
Cu2 I2 2.4980(4) . ?
Cu2 I1 2.6426(5) . ?
Cu2 Cu1 2.7018(6) 2_566 ?
I1 Cu1 2.7381(5) 2_566 ?
I2 Cu1 2.6761(6) 2_566 ?

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
C12 As1 C1 96.88(9) . . ?
C12 As1 C13 100.52(9) . . ?
C1 As1 C13 98.11(8) . . ?
C12 As1 Cu1 120.59(7) . . ?
C1 As1 Cu1 122.08(6) . . ?
C13 As1 Cu1 114.27(6) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 As1 121.35(16) . . ?
C2 C1 As1 120.43(16) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
O1 C6 C1 125.2(2) . . ?
O1 C6 C5 113.2(2) . . ?
C1 C6 C5 121.5(2) . . ?
O1 C7 C12 125.89(19) . . ?
O1 C7 C8 113.6(2) . . ?
C12 C7 C8 120.5(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 118.8(2) . . ?
C7 C12 As1 121.00(16) . . ?
C11 C12 As1 120.24(18) . . ?
N1 C13 C14 122.71(19) . . ?
N1 C13 As1 114.43(13) . . ?
C14 C13 As1 122.85(16) . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N1 C17 C16 121.3(2) . . ?
N1 C17 C18 117.4(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
As1 Cu1 I1 107.470(17) . . ?
As1 Cu1 I2 118.161(15) . 2_566 ?
I1 Cu1 I2 102.146(15) . 2_566 ?
As1 Cu1 Cu2 155.075(17) . 2_566 ?
I1 Cu1 Cu2 97.433(17) . 2_566 ?
I2 Cu1 Cu2 55.352(12) 2_566 2_566 ?
As1 Cu1 I1 106.775(16) . 2_566 ?
I1 Cu1 I1 119.043(14) . 2_566 ?
I2 Cu1 I1 103.883(15) 2_566 2_566 ?
Cu2 Cu1 I1 58.122(15) 2_566 2_566 ?
As1 Cu1 Cu1 125.46(2) . 2_566 ?
I1 Cu1 Cu1 60.743(16) . 2_566 ?
I2 Cu1 Cu1 116.372(18) 2_566 2_566 ?
Cu2 Cu1 Cu1 66.353(17) 2_566 2_566 ?
I1 Cu1 Cu1 58.299(15) 2_566 2_566 ?
As1 Cu1 Cu2 73.261(15) . . ?
I1 Cu1 Cu2 55.442(12) . . ?
I2 Cu1 Cu2 157.579(16) 2_566 . ?
Cu2 Cu1 Cu2 122.501(15) 2_566 . ?
I1 Cu1 Cu2 89.712(16) 2_566 . ?
Cu1 Cu1 Cu2 56.148(16) 2_566 . ?
N1 Cu2 I2 141.19(5) . . ?
N1 Cu2 I1 102.65(5) . . ?
I2 Cu2 I1 112.029(16) . . ?
N1 Cu2 Cu1 156.11(5) . 2_566 ?
I2 Cu2 Cu1 61.803(16) . 2_566 ?
I1 Cu2 Cu1 61.625(13) . 2_566 ?
N1 Cu2 Cu1 99.15(5) . . ?
I2 Cu2 Cu1 114.153(17) . . ?
I1 Cu2 Cu1 56.319(15) . . ?
Cu1 Cu2 Cu1 57.499(15) 2_566 . ?
Cu2 I1 Cu1 68.239(14) . . ?
Cu2 I1 Cu1 60.251(11) . 2_566 ?
Cu1 I1 Cu1 60.958(13) . 2_566 ?
Cu2 I2 Cu1 62.846(14) . 2_566 ?
C13 N1 C17 118.66(18) . . ?
C13 N1 Cu2 121.55(13) . . ?
C17 N1 Cu2 118.58(15) . . ?
C6 O1 C7 123.78(19) . . ?

_refine_diff_density_max         1.355
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.225

####################################################################### 
# 
# 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_comp4_x3180fin
_database_code_depnum_ccdc_archive 'CCDC 2280115'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 As N O'
_chemical_formula_sum            'C18 H14 As N O'
_chemical_formula_weight         335.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.7742(2)
_cell_length_b                   18.4805(2)
_cell_length_c                   13.5881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2700(10)
_cell_angle_gamma                90
_cell_volume                     2956.64(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14015
_cell_measurement_theta_min      2.0350
_cell_measurement_theta_max      31.9060

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            44419
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         32.424
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9928
_reflns_number_gt                7661
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_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)+(0.0326P)²+1.3580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9928
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
As1 As 0.10804(2) 0.66001(2) 0.30473(2) 0.02297(5) Uani 1 1 d . . . . .
As2 As 0.43183(2) 0.58975(2) 0.71220(2) 0.02593(5) Uani 1 1 d . . . . .
O1 O 0.38012(12) 0.63726(8) 0.33728(11) 0.0359(3) Uani 1 1 d . . . . .
O2 O 0.15743(11) 0.57725(7) 0.69900(10) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.06474(15) 0.66001(9) 0.10575(12) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.45876(16) 0.58202(10) 0.91412(13) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.23409(15) 0.72629(9) 0.29435(12) 0.0248(3) Uani 1 1 d . . . . .
C2 C 0.21247(19) 0.79815(10) 0.26878(14) 0.0337(4) Uani 1 1 d . . . . .
H2 H 0.136277 0.813209 0.257993 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2992(2) 0.84783(12) 0.25879(15) 0.0442(6) Uani 1 1 d . . . . .
H3 H 0.282873 0.896392 0.240638 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4100(2) 0.82612(13) 0.27550(15) 0.0454(6) Uani 1 1 d . . . . .
H4 H 0.470245 0.859940 0.268761 0.054 Uiso 1 1 calc R U . . .
C5 C 0.43351(18) 0.75560(13) 0.30190(14) 0.0391(5) Uani 1 1 d . . . . .
H5 H 0.509750 0.740932 0.313415 0.047 Uiso 1 1 calc R U . . .
C6 C 0.34556(16) 0.70607(10) 0.31163(13) 0.0283(4) Uani 1 1 d . . . . .
C7 C 0.30977(17) 0.58693(10) 0.38068(13) 0.0291(4) Uani 1 1 d . . . . .
C8 C 0.3673(2) 0.53132(12) 0.42919(15) 0.0395(5) Uani 1 1 d . . . . .
H8 H 0.447983 0.531362 0.431937 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3071(2) 0.47640(12) 0.47307(15) 0.0450(6) Uani 1 1 d . . . . .
H9 H 0.346384 0.438190 0.505266 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1898(2) 0.47643(11) 0.47064(14) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.148233 0.438867 0.501770 0.050 Uiso 1 1 calc R U . . .
C11 C 0.13378(19) 0.53182(10) 0.42233(14) 0.0334(4) Uani 1 1 d . . . . .
H11 H 0.053102 0.532105 0.421026 0.040 Uiso 1 1 calc R U . . .
C12 C 0.19277(16) 0.58725(9) 0.37550(12) 0.0253(3) Uani 1 1 d . . . . .
C13 C 0.12015(15) 0.61919(9) 0.17126(12) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.17614(15) 0.55591(9) 0.14665(13) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.214599 0.528836 0.196018 0.030 Uiso 1 1 calc R U . . .
C15 C 0.17606(16) 0.53197(10) 0.04948(13) 0.0286(4) Uani 1 1 d . . . . .
C16 C 0.11811(19) 0.57392(12) -0.01820(14) 0.0354(4) Uani 1 1 d . . . . .
H16 H 0.114879 0.559850 -0.085399 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0649(2) 0.63647(13) 0.01253(15) 0.0411(5) Uani 1 1 d . . . . .
H17 H 0.025950 0.664578 -0.035455 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2367(2) 0.46444(11) 0.01919(16) 0.0421(5) Uani 1 1 d . . . . .
H18A H 0.182513 0.424261 0.015781 0.063 Uiso 1 1 calc R U . . .
H18B H 0.296157 0.453155 0.067527 0.063 Uiso 1 1 calc R U . . .
H18C H 0.271186 0.471675 -0.045572 0.063 Uiso 1 1 calc R U . . .
C19 C 0.33183(15) 0.50749(9) 0.72686(12) 0.0230(3) Uani 1 1 d . . . . .
C20 C 0.37745(16) 0.43970(10) 0.74949(13) 0.0281(4) Uani 1 1 d . . . . .
H20 H 0.457570 0.433764 0.751620 0.034 Uiso 1 1 calc R U . . .
C21 C 0.30801(18) 0.38102(10) 0.76886(14) 0.0310(4) Uani 1 1 d . . . . .
H21 H 0.340202 0.335213 0.784126 0.037 Uiso 1 1 calc R U . . .
C22 C 0.19131(18) 0.38963(10) 0.76580(14) 0.0311(4) Uani 1 1 d . . . . .
H22 H 0.143123 0.349837 0.780255 0.037 Uiso 1 1 calc R U . . .
C23 C 0.14482(16) 0.45577(10) 0.74184(13) 0.0272(4) Uani 1 1 d . . . . .
H23 H 0.064667 0.461459 0.739472 0.033 Uiso 1 1 calc R U . . .
C24 C 0.21511(15) 0.51413(9) 0.72115(12) 0.0224(3) Uani 1 1 d . . . . .
C25 C 0.20577(16) 0.63334(9) 0.64634(12) 0.0244(3) Uani 1 1 d . . . . .
C26 C 0.12813(17) 0.67657(10) 0.59655(13) 0.0297(4) Uani 1 1 d . . . . .
H26 H 0.049437 0.665311 0.598138 0.036 Uiso 1 1 calc R U . . .
C27 C 0.16623(19) 0.73646(10) 0.54432(13) 0.0337(4) Uani 1 1 d . . . . .
H27 H 0.113434 0.766417 0.510405 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2805(2) 0.75241(10) 0.54170(13) 0.0345(4) Uani 1 1 d . . . . .
H28 H 0.306459 0.793489 0.506288 0.041 Uiso 1 1 calc R U . . .
C29 C 0.35714(18) 0.70873(10) 0.59048(13) 0.0304(4) Uani 1 1 d . . . . .
H29 H 0.435883 0.719661 0.587445 0.036 Uiso 1 1 calc R U . . .
C30 C 0.32089(16) 0.64846(9) 0.64449(12) 0.0250(3) Uani 1 1 d . . . . .
C31 C 0.40995(16) 0.62539(10) 0.84704(13) 0.0279(4) Uani 1 1 d . . . . .
C32 C 0.35450(18) 0.68871(10) 0.87056(14) 0.0317(4) Uani 1 1 d . . . . .
H32 H 0.322229 0.717969 0.820198 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3462(2) 0.70948(11) 0.96907(15) 0.0389(5) Uani 1 1 d . . . . .
C34 C 0.3954(2) 0.66396(13) 1.03809(15) 0.0439(6) Uani 1 1 d . . . . .
H34 H 0.391965 0.675650 1.106094 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4491(2) 0.60207(14) 1.00815(16) 0.0460(6) Uani 1 1 d . . . . .
H35 H 0.481381 0.571601 1.057154 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2851(3) 0.77774(13) 0.99692(19) 0.0630(8) Uani 1 1 d . . . . .
H36A H 0.207412 0.766022 1.016975 0.095 Uiso 1 1 calc R U . . .
H36B H 0.282863 0.810562 0.940296 0.095 Uiso 1 1 calc R U . . .
H36C H 0.325178 0.801191 1.051663 0.095 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 C12 1.9285(17) . ?
As1 C1 1.9300(18) . ?
As1 C13 1.9700(17) . ?
As2 C30 1.9283(19) . ?
As2 C19 1.9337(17) . ?
As2 C31 1.9651(18) . ?
O1 C6 1.379(2) . ?
O1 C7 1.380(2) . ?
O2 C24 1.382(2) . ?
O2 C25 1.383(2) . ?
N1 C13 1.335(2) . ?
N1 C17 1.339(3) . ?
N2 C35 1.336(3) . ?
N2 C31 1.341(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C7 C12 1.379(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.384(2) . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 C18 1.496(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.382(2) . ?
C19 C20 1.397(2) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C25 C30 1.384(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(2) . ?
C29 H29 0.9500 . ?
C31 C32 1.378(3) . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 C36 1.502(3) . ?
C34 C35 1.370(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
C12 As1 C1 94.74(8) . . ?
C12 As1 C13 98.77(7) . . ?
C1 As1 C13 96.70(7) . . ?
C30 As2 C19 94.60(7) . . ?
C30 As2 C31 99.49(7) . . ?
C19 As2 C31 94.87(7) . . ?
C6 O1 C7 123.54(15) . . ?
C24 O2 C25 122.82(14) . . ?
C13 N1 C17 116.37(17) . . ?
C35 N2 C31 116.5(2) . . ?
C6 C1 C2 118.09(18) . . ?
C6 C1 As1 123.05(14) . . ?
C2 C1 As1 118.85(15) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C1 124.77(17) . . ?
O1 C6 C5 114.36(18) . . ?
C1 C6 C5 120.86(19) . . ?
C12 C7 O1 125.23(16) . . ?
C12 C7 C8 120.69(19) . . ?
O1 C7 C8 114.04(19) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.48(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.27(17) . . ?
C7 C12 As1 122.87(14) . . ?
C11 C12 As1 118.85(15) . . ?
N1 C13 C14 123.24(16) . . ?
N1 C13 As1 111.11(13) . . ?
C14 C13 As1 125.63(13) . . ?
C13 C14 C15 119.96(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 116.82(18) . . ?
C16 C15 C18 121.34(18) . . ?
C14 C15 C18 121.84(18) . . ?
C17 C16 C15 119.49(18) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C17 C16 124.11(19) . . ?
N1 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.25(16) . . ?
C24 C19 As2 122.03(13) . . ?
C20 C19 As2 119.61(14) . . ?
C21 C20 C19 121.18(18) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.44(17) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.18(18) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.02(18) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 O2 125.08(15) . . ?
C19 C24 C23 120.88(16) . . ?
O2 C24 C23 114.00(15) . . ?
O2 C25 C30 124.47(16) . . ?
O2 C25 C26 114.32(17) . . ?
C30 C25 C26 121.17(17) . . ?
C25 C26 C27 119.59(19) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.06(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.96(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 121.14(19) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 118.07(17) . . ?
C25 C30 As2 122.60(13) . . ?
C29 C30 As2 119.32(15) . . ?
N2 C31 C32 123.49(17) . . ?
N2 C31 As2 112.07(15) . . ?
C32 C31 As2 124.40(14) . . ?
C31 C32 C33 119.40(19) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 116.8(2) . . ?
C34 C33 C36 122.6(2) . . ?
C32 C33 C36 120.5(2) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N2 C35 C34 123.9(2) . . ?
N2 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_Milya116z_a
_database_code_depnum_ccdc_archive 'CCDC 2280474'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
2-methoxy-6-(10H-phenoxarsinin-10-yl)pyridine 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 As N O2'
_chemical_formula_weight         351.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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                   13.8229(10)
_cell_length_b                   5.9104(4)
_cell_length_c                   18.3375(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.575(3)
_cell_angle_gamma                90
_cell_volume                     1481.41(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    9750
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      39.55

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    2.301
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      106(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67222
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3935
_reflns_number_gt                3839
_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)+(0.0420P)²+0.8026P] 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         3935
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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
As1 As 0.79280(2) 0.59739(2) 0.49543(2) 0.01461(6) Uani 1 1 d . . . . .
O1 O 0.65528(8) 0.16063(18) 0.51404(6) 0.0183(2) Uani 1 1 d . . . . .
O17 O 0.90021(8) 0.48889(19) 0.24586(6) 0.0207(2) Uani 1 1 d . . . . .
N1 N 0.85522(8) 0.5044(2) 0.36239(6) 0.0150(2) Uani 1 1 d . . . . .
C1 C 0.65937(10) 0.5299(2) 0.45256(7) 0.0146(2) Uani 1 1 d . . . . .
C6 C 0.61269(10) 0.3297(2) 0.46766(7) 0.0148(2) Uani 1 1 d . . . . .
C13 C 0.85525(10) 0.4036(2) 0.42864(8) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.73199(11) 0.0520(3) 0.63098(8) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.6873 -0.0710 0.6281 0.023 Uiso 1 1 calc R U . . .
C5 C 0.51739(10) 0.2830(2) 0.43468(7) 0.0165(2) Uani 1 1 d . . . . .
H5 H 0.4869 0.1447 0.4447 0.020 Uiso 1 1 calc R U . . .
C7 C 0.72684(10) 0.2067(2) 0.57315(7) 0.0154(2) Uani 1 1 d . . . . .
C11 C 0.86089(11) 0.4124(2) 0.63980(8) 0.0193(3) Uani 1 1 d . . . . .
H11 H 0.9045 0.5375 0.6434 0.023 Uiso 1 1 calc R U . . .
C14 C 0.89646(11) 0.1939(3) 0.44610(8) 0.0198(3) Uani 1 1 d . . . . .
H14 H 0.8945 0.1273 0.4930 0.024 Uiso 1 1 calc R U . . .
C2 C 0.60734(11) 0.6856(2) 0.40426(7) 0.0174(3) Uani 1 1 d . . . . .
H2 H 0.6378 0.8234 0.3937 0.021 Uiso 1 1 calc R U . . .
C12 C 0.79207(11) 0.3870(2) 0.57629(8) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.94125(12) 0.0822(2) 0.39259(9) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.9703 -0.0623 0.4028 0.025 Uiso 1 1 calc R U . . .
C9 C 0.80247(12) 0.0778(3) 0.69282(9) 0.0215(3) Uani 1 1 d . . . . .
H9 H 0.8065 -0.0288 0.7319 0.026 Uiso 1 1 calc R U . . .
C17 C 0.89781(10) 0.3948(2) 0.31285(8) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.83702(12) 0.6789(3) 0.22631(8) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.7687 0.6318 0.2244 0.033 Uiso 1 1 calc R U . . .
H18B H 0.8471 0.7363 0.1779 0.033 Uiso 1 1 calc R U . . .
H18C H 0.8521 0.7985 0.2633 0.033 Uiso 1 1 calc R U . . .
C3 C 0.51194(11) 0.6424(3) 0.37152(8) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.4775 0.7496 0.3389 0.023 Uiso 1 1 calc R U . . .
C16 C 0.94296(10) 0.1830(2) 0.32514(8) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.9736 0.1116 0.2882 0.023 Uiso 1 1 calc R U . . .
C4 C 0.46742(11) 0.4408(3) 0.38695(8) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.4022 0.4105 0.3647 0.021 Uiso 1 1 calc R U . . .
C10 C 0.86712(11) 0.2596(3) 0.69764(8) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.9150 0.2786 0.7401 0.025 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 C1 1.9357(14) . ?
As1 C12 1.9363(14) . ?
As1 C13 1.9680(14) . ?
O1 C7 1.3811(16) . ?
O1 C6 1.3854(16) . ?
O17 C17 1.3533(17) . ?
O17 C18 1.4351(18) . ?
N1 C17 1.3233(18) . ?
N1 C13 1.3532(18) . ?
C1 C6 1.3950(19) . ?
C1 C2 1.3995(19) . ?
C6 C5 1.3927(19) . ?
C13 C14 1.3816(19) . ?
C8 C9 1.389(2) . ?
C8 C7 1.394(2) . ?
C8 H8 0.9500 . ?
C5 C4 1.390(2) . ?
C5 H5 0.9500 . ?
C7 C12 1.3916(19) . ?
C11 C10 1.386(2) . ?
C11 C12 1.398(2) . ?
C11 H11 0.9500 . ?
C14 C15 1.401(2) . ?
C14 H14 0.9500 . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
C15 C16 1.376(2) . ?
C15 H15 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C17 C16 1.402(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?

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 C12 93.74(6) . . ?
C1 As1 C13 96.14(6) . . ?
C12 As1 C13 98.95(6) . . ?
C7 O1 C6 121.92(11) . . ?
C17 O17 C18 116.87(11) . . ?
C17 N1 C13 117.39(12) . . ?
C6 C1 C2 118.30(13) . . ?
C6 C1 As1 122.35(10) . . ?
C2 C1 As1 119.34(10) . . ?
O1 C6 C5 114.29(12) . . ?
O1 C6 C1 124.53(12) . . ?
C5 C6 C1 121.17(13) . . ?
N1 C13 C14 123.24(13) . . ?
N1 C13 As1 111.15(9) . . ?
C14 C13 As1 125.59(11) . . ?
C9 C8 C7 119.93(14) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C4 C5 C6 119.29(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
O1 C7 C12 124.56(12) . . ?
O1 C7 C8 114.65(12) . . ?
C12 C7 C8 120.77(13) . . ?
C10 C11 C12 121.64(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C14 C15 118.06(14) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C3 C2 C1 121.18(13) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C7 C12 C11 118.23(13) . . ?
C7 C12 As1 122.51(10) . . ?
C11 C12 As1 119.24(10) . . ?
C16 C15 C14 119.60(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C8 C9 C10 120.16(14) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N1 C17 O17 119.71(12) . . ?
N1 C17 C16 124.04(13) . . ?
O17 C17 C16 116.25(13) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C3 C4 119.38(13) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C15 C16 C17 117.66(13) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C3 C4 C5 120.66(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C11 C10 C9 119.23(14) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_Mliya104_0ma
_database_code_depnum_ccdc_archive 'CCDC 2280476'
loop_
_audit_author_name
_audit_author_address
'Alexey Dobrynin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetra-μ3-iodo-tetrakis[(η1-As)-2-methoxy-6-(10H-phenoxarsinin-10-yl)pyridine]-tetracopper (I)'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H45 As3 Cu4 I4 N4 O6'
_chemical_formula_weight         1856.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9973(18)
_cell_length_b                   16.6381(12)
_cell_length_c                   17.2785(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.356(3)
_cell_angle_gamma                90
_cell_volume                     5966.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9562
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.14

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.179
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            236865
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18284
_reflns_number_gt                16037
_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)+(0.0002P)²+370.1436P] 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         18284
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.2119
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.000
_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
As1 As 0.20548(6) 0.51927(7) 0.42409(7) 0.0155(2) Uani 1 1 d . . . . .
As2 As 0.17217(5) 0.51200(6) 0.77240(7) 0.0133(2) Uani 1 1 d . . . . .
As3 As 0.46362(5) 0.49562(6) 0.75657(7) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.1236(6) 0.5734(7) 0.3982(7) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.1055(6) 0.6101(7) 0.4605(8) 0.020(2) Uani 1 1 d . . . . .
H2 H 0.1330 0.6061 0.5159 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0481(6) 0.6519(7) 0.4419(8) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.0363 0.6771 0.4841 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0083(6) 0.6568(8) 0.3615(9) 0.029(3) Uani 1 1 d . . . . .
H4 H -0.0310 0.6857 0.3491 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0240(6) 0.6207(8) 0.2976(9) 0.028(3) Uani 1 1 d . . . . .
H5 H -0.0031 0.6262 0.2422 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0815(6) 0.5756(7) 0.3184(9) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.1288(6) 0.4712(7) 0.2602(7) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.1134(7) 0.4244(8) 0.1893(9) 0.028(3) Uani 1 1 d . . . . .
H8 H 0.0781 0.4383 0.1422 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1507(8) 0.3572(8) 0.1889(10) 0.034(3) Uani 1 1 d . . . . .
H9 H 0.1393 0.3240 0.1415 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2034(7) 0.3374(8) 0.2551(8) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.2296 0.2926 0.2530 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2177(6) 0.3847(7) 0.3253(7) 0.018(2) Uani 1 1 d . . . . .
H11 H 0.2528 0.3698 0.3724 0.021 Uiso 1 1 calc R U . . .
C12 C 0.1824(6) 0.4526(7) 0.3291(7) 0.019(2) Uani 1 1 d . . . . .
C13 C 0.2570(6) 0.6004(7) 0.3919(7) 0.018(2) Uani 1 1 d . . . . .
C14 C 0.3195(7) 0.6131(8) 0.4395(9) 0.027(3) Uani 1 1 d . . . . .
H14 H 0.3387 0.5832 0.4883 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3549(7) 0.6726(8) 0.4134(9) 0.027(3) Uani 1 1 d . . . . .
H15 H 0.3990 0.6824 0.4437 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3246(8) 0.7150(8) 0.3444(9) 0.032(3) Uani 1 1 d . . . . .
H16 H 0.3466 0.7556 0.3255 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2611(7) 0.6977(7) 0.3025(8) 0.025(3) Uani 1 1 d . . . . .
C18 C 0.1684(9) 0.7221(10) 0.1885(9) 0.042(4) Uani 1 1 d . . . . .
H18A H 0.1676 0.6725 0.1576 0.062 Uiso 1 1 calc R U . . .
H18B H 0.1494 0.7660 0.1503 0.062 Uiso 1 1 calc R U . . .
H18C H 0.1435 0.7143 0.2256 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0914(5) 0.5622(7) 0.7148(7) 0.017(2) Uani 1 1 d . . . . .
C22 C 0.0559(6) 0.5378(7) 0.6349(7) 0.019(2) Uani 1 1 d . . . . .
H22 H 0.0737 0.4992 0.6079 0.023 Uiso 1 1 calc R U . . .
C23 C -0.0039(6) 0.5689(8) 0.5952(7) 0.021(2) Uani 1 1 d . . . . .
H23 H -0.0267 0.5527 0.5406 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0314(6) 0.6232(8) 0.6335(8) 0.023(2) Uani 1 1 d . . . . .
H24 H -0.0738 0.6425 0.6064 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0029(6) 0.6499(8) 0.7117(8) 0.025(2) Uani 1 1 d . . . . .
H25 H -0.0155 0.6885 0.7378 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0639(6) 0.6203(6) 0.7518(7) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.1589(6) 0.6471(7) 0.8704(7) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.1795(6) 0.7014(8) 0.9346(7) 0.025(3) Uani 1 1 d . . . . .
H28 H 0.1498 0.7373 0.9457 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2441(7) 0.7027(8) 0.9823(8) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.2584 0.7395 1.0268 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2883(6) 0.6512(8) 0.9664(8) 0.025(2) Uani 1 1 d . . . . .
H30 H 0.3322 0.6525 1.0005 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2687(6) 0.5983(8) 0.9015(8) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.2992 0.5657 0.8880 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2023(6) 0.5935(7) 0.8551(7) 0.020(2) Uani 1 1 d . . . . .
C33 C 0.1445(5) 0.4347(7) 0.8383(7) 0.018(2) Uani 1 1 d . . . . .
C34 C 0.1522(6) 0.3524(7) 0.8310(8) 0.021(2) Uani 1 1 d . . . . .
H34 H 0.1701 0.3308 0.7923 0.026 Uiso 1 1 calc R U . . .
C35 C 0.1321(6) 0.3026(8) 0.8841(8) 0.026(3) Uani 1 1 d . . . . .
H35 H 0.1377 0.2461 0.8830 0.031 Uiso 1 1 calc R U . . .
C36 C 0.1047(7) 0.3350(8) 0.9370(9) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.0894 0.3017 0.9713 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0997(7) 0.4182(9) 0.9396(8) 0.028(3) Uani 1 1 d . . . . .
C38 C 0.0768(9) 0.5363(9) 1.0005(10) 0.038(4) Uani 1 1 d . . . . .
H38A H 0.1219 0.5535 1.0213 0.057 Uiso 1 1 calc R U . . .
H38B H 0.0549 0.5532 1.0388 0.057 Uiso 1 1 calc R U . . .
H38C H 0.0555 0.5608 0.9467 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4817(5) 0.5615(7) 0.8530(7) 0.0163(19) Uani 1 1 d . . . . .
C42 C 0.4457(5) 0.5515(7) 0.9060(7) 0.018(2) Uani 1 1 d . . . . .
H42 H 0.4120 0.5128 0.8929 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4583(6) 0.5969(8) 0.9768(8) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.4338 0.5890 1.0124 0.029 Uiso 1 1 calc R U . . .
C44 C 0.5073(7) 0.6542(8) 0.9952(8) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.5163 0.6858 1.0435 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5434(6) 0.6655(7) 0.9423(8) 0.024(2) Uani 1 1 d . . . . .
H45 H 0.5765 0.7048 0.9542 0.029 Uiso 1 1 calc R U . . .
C46 C 0.5297(6) 0.6180(7) 0.8721(8) 0.020(2) Uani 1 1 d . . . . .
C47 C 0.5508(6) 0.6198(7) 0.7434(7) 0.018(2) Uani 1 1 d . . . . .
C48 C 0.5852(6) 0.6636(7) 0.7029(8) 0.022(2) Uani 1 1 d . . . . .
H48 H 0.6188 0.6985 0.7332 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5710(6) 0.6567(7) 0.6201(8) 0.021(2) Uani 1 1 d . . . . .
H49 H 0.5943 0.6877 0.5933 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5226(6) 0.6048(8) 0.5743(8) 0.023(2) Uani 1 1 d . . . . .
H50 H 0.5129 0.6002 0.5166 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4891(5) 0.5598(7) 0.6147(7) 0.018(2) Uani 1 1 d . . . . .
H51 H 0.4566 0.5235 0.5844 0.021 Uiso 1 1 calc R U . . .
C52 C 0.5025(5) 0.5673(6) 0.6991(7) 0.017(2) Uani 1 1 d . . . . .
C53 C 0.5326(5) 0.4159(6) 0.7896(7) 0.0156(19) Uani 1 1 d . . . . .
C54 C 0.5195(6) 0.3366(7) 0.8016(7) 0.020(2) Uani 1 1 d . . . . .
H54 H 0.4770 0.3202 0.7966 0.024 Uiso 1 1 calc R U . . .
C55 C 0.5700(6) 0.2805(7) 0.8212(8) 0.022(2) Uani 1 1 d . . . . .
H55 H 0.5626 0.2258 0.8309 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6313(6) 0.3068(7) 0.8261(8) 0.021(2) Uani 1 1 d . . . . .
H56 H 0.6667 0.2705 0.8389 0.025 Uiso 1 1 calc R U . . .
C57 C 0.6392(5) 0.3877(6) 0.8117(7) 0.0163(19) Uani 1 1 d . . . . .
C58 C 0.7046(6) 0.4858(7) 0.7773(9) 0.025(2) Uani 1 1 d . . . . .
H58A H 0.6795 0.4826 0.7188 0.038 Uiso 1 1 calc R U . . .
H58B H 0.7501 0.4947 0.7841 0.038 Uiso 1 1 calc R U . . .
H58C H 0.6886 0.5304 0.8022 0.038 Uiso 1 1 calc R U . . .
C61 C 0.2836(6) 0.1491(7) 0.5758(7) 0.021(2) Uani 1 1 d . . . . .
C62 C 0.2868(8) 0.0747(9) 0.5298(10) 0.035(3) Uani 1 1 d . . . . .
H62A H 0.2933 0.0890 0.4780 0.052 Uiso 1 1 calc R U . . .
H62B H 0.2465 0.0446 0.5182 0.052 Uiso 1 1 calc R U . . .
H62C H 0.3229 0.0414 0.5627 0.052 Uiso 1 1 calc R U . . .
Cu1 Cu 0.28341(7) 0.32145(8) 0.64258(9) 0.0180(3) Uani 1 1 d . . . . .
Cu2 Cu 0.35706(7) 0.45202(8) 0.69251(9) 0.0169(3) Uani 1 1 d . . . . .
Cu3 Cu 0.23706(7) 0.45872(8) 0.70050(8) 0.0157(3) Uani 1 1 d . . . . .
Cu4 Cu 0.25290(7) 0.46067(8) 0.55404(8) 0.0172(3) Uani 1 1 d . . . . .
I1 I 0.32487(3) 0.36027(4) 0.80159(4) 0.01452(13) Uani 1 1 d . . . . .
I2 I 0.28897(4) 0.58752(4) 0.65660(5) 0.01771(14) Uani 1 1 d . . . . .
I3 I 0.16138(3) 0.36671(4) 0.57924(4) 0.01562(13) Uani 1 1 d . . . . .
I4 I 0.35739(4) 0.37589(4) 0.55719(5) 0.01813(14) Uani 1 1 d . . . . .
N1 N 0.2263(5) 0.6424(6) 0.3244(6) 0.0202(19) Uani 1 1 d . . . . .
N21 N 0.1188(5) 0.4682(6) 0.8933(6) 0.0196(19) Uani 1 1 d . . . . .
N41 N 0.5910(5) 0.4428(6) 0.7939(6) 0.0161(17) Uani 1 1 d . . . . .
N60 N 0.2822(5) 0.2059(6) 0.6103(6) 0.0184(18) Uani 1 1 d . . . . .
O1 O 0.0898(4) 0.5384(6) 0.2520(5) 0.0238(18) Uani 1 1 d . . . . .
O17 O 0.2326(6) 0.7416(6) 0.2345(6) 0.035(2) Uani 1 1 d . . . . .
O21 O 0.0936(5) 0.6497(6) 0.8296(5) 0.0261(19) Uani 1 1 d . . . . .
O37 O 0.0738(5) 0.4498(7) 0.9926(7) 0.035(2) Uani 1 1 d . . . . .
O41 O 0.5690(4) 0.6336(5) 0.8259(5) 0.0213(17) Uani 1 1 d . . . . .
O57 O 0.6979(4) 0.4117(6) 0.8169(6) 0.0249(18) 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
As1 C12 1.905(11) . ?
As1 C1 1.930(12) . ?
As1 C13 1.958(11) . ?
As1 Cu4 2.3510(18) . ?
As2 C21 1.917(11) . ?
As2 C32 1.922(12) . ?
As2 C33 1.944(12) . ?
As2 Cu3 2.3543(17) . ?
As3 C41 1.923(11) . ?
As3 C52 1.924(11) . ?
As3 C53 1.952(11) . ?
As3 Cu2 2.3508(17) . ?
C1 C6 1.383(18) . ?
C1 C2 1.405(16) . ?
C2 C3 1.383(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(17) . ?
C5 H5 0.9500 . ?
C6 O1 1.367(16) . ?
C7 O1 1.388(14) . ?
C7 C8 1.395(17) . ?
C7 C12 1.404(17) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(15) . ?
C11 H11 0.9500 . ?
C13 N1 1.335(15) . ?
C13 C14 1.365(19) . ?
C14 C15 1.422(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.330(15) . ?
C17 O17 1.348(16) . ?
C18 O17 1.41(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.402(16) . ?
C21 C26 1.403(15) . ?
C22 C23 1.368(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(17) . ?
C25 H25 0.9500 . ?
C26 O21 1.375(14) . ?
C27 C32 1.394(16) . ?
C27 C28 1.385(16) . ?
C27 O21 1.376(15) . ?
C28 C29 1.387(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(17) . ?
C31 H31 0.9500 . ?
C33 N21 1.375(15) . ?
C33 C34 1.391(16) . ?
C34 C35 1.412(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.36(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9500 . ?
C37 N21 1.314(16) . ?
C37 O37 1.337(16) . ?
C38 O37 1.444(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C46 1.370(15) . ?
C41 C42 1.405(15) . ?
C42 C43 1.386(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(16) . ?
C45 H45 0.9500 . ?
C46 O41 1.381(14) . ?
C47 O41 1.368(14) . ?
C47 C48 1.393(16) . ?
C47 C52 1.392(16) . ?
C48 C49 1.363(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(16) . ?
C51 H51 0.9500 . ?
C53 N41 1.340(14) . ?
C53 C54 1.380(15) . ?
C54 C55 1.405(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(15) . ?
C56 H56 0.9500 . ?
C57 O57 1.325(13) . ?
C57 N41 1.357(14) . ?
C58 O57 1.441(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 N60 1.124(15) . ?
C61 C62 1.485(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Cu1 N60 1.999(10) . ?
Cu1 I3 2.6502(16) . ?
Cu1 I1 2.6714(16) . ?
Cu1 Cu2 2.676(2) . ?
Cu1 I4 2.6903(16) . ?
Cu1 Cu4 2.734(2) . ?
Cu1 Cu3 2.8166(19) . ?
Cu2 I4 2.6613(16) . ?
Cu2 I2 2.6636(16) . ?
Cu2 Cu3 2.6908(19) . ?
Cu2 I1 2.6960(16) . ?
Cu2 Cu4 2.713(2) . ?
Cu3 I2 2.6544(15) . ?
Cu3 Cu4 2.6666(19) . ?
Cu3 I3 2.6819(15) . ?
Cu3 I1 2.6886(15) . ?
Cu4 I4 2.6820(16) . ?
Cu4 I3 2.6959(16) . ?
Cu4 I2 2.7004(16) . ?

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
C12 As1 C1 96.3(5) . . ?
C12 As1 C13 99.8(5) . . ?
C1 As1 C13 101.3(5) . . ?
C12 As1 Cu4 119.3(4) . . ?
C1 As1 Cu4 120.0(4) . . ?
C13 As1 Cu4 116.2(4) . . ?
C21 As2 C32 96.4(5) . . ?
C21 As2 C33 100.1(4) . . ?
C32 As2 C33 97.4(5) . . ?
C21 As2 Cu3 120.7(3) . . ?
C32 As2 Cu3 122.5(4) . . ?
C33 As2 Cu3 115.0(3) . . ?
C41 As3 C52 95.4(5) . . ?
C41 As3 C53 102.5(5) . . ?
C52 As3 C53 97.8(5) . . ?
C41 As3 Cu2 118.1(3) . . ?
C52 As3 Cu2 119.5(3) . . ?
C53 As3 Cu2 119.0(3) . . ?
C6 C1 C2 119.2(11) . . ?
C6 C1 As1 120.5(9) . . ?
C2 C1 As1 120.3(9) . . ?
C3 C2 C1 120.5(12) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.4(12) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.0(11) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.6(13) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 O1 126.4(11) . . ?
C1 C6 C5 121.0(12) . . ?
O1 C6 C5 112.6(12) . . ?
O1 C7 C8 113.5(11) . . ?
O1 C7 C12 125.5(10) . . ?
C8 C7 C12 120.8(11) . . ?
C7 C8 C9 118.9(13) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 121.7(13) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.4(12) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 122.3(11) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 117.8(10) . . ?
C11 C12 As1 121.4(9) . . ?
C7 C12 As1 120.8(9) . . ?
N1 C13 C14 124.2(11) . . ?
N1 C13 As1 115.9(9) . . ?
C14 C13 As1 119.9(9) . . ?
C13 C14 C15 117.8(13) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 118.6(13) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 118.2(12) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N1 C17 O17 118.4(13) . . ?
N1 C17 C16 125.2(13) . . ?
O17 C17 C16 116.4(11) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 117.7(10) . . ?
C22 C21 As2 120.2(8) . . ?
C26 C21 As2 122.0(9) . . ?
C23 C22 C21 120.8(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.8(11) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.7(11) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.1(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
O21 C26 C25 115.6(10) . . ?
O21 C26 C21 123.7(11) . . ?
C25 C26 C21 120.7(11) . . ?
C32 C27 C28 120.4(12) . . ?
C32 C27 O21 126.0(11) . . ?
C28 C27 O21 113.4(10) . . ?
C29 C28 C27 119.0(12) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.3(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 120.3(12) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.8(12) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C27 C32 C31 120.0(11) . . ?
C27 C32 As2 120.2(9) . . ?
C31 C32 As2 119.8(9) . . ?
N21 C33 C34 123.5(11) . . ?
N21 C33 As2 114.7(8) . . ?
C34 C33 As2 121.8(9) . . ?
C33 C34 C35 116.4(12) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
C36 C35 C34 120.6(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 118.1(11) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
N21 C37 O37 117.6(13) . . ?
N21 C37 C36 124.5(12) . . ?
O37 C37 C36 117.9(12) . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C41 C42 118.8(10) . . ?
C46 C41 As3 121.4(9) . . ?
C42 C41 As3 119.8(8) . . ?
C43 C42 C41 121.3(10) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.1(12) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 120.2(11) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.0(11) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C41 C46 O41 124.8(11) . . ?
C41 C46 C45 121.6(11) . . ?
O41 C46 C45 113.6(10) . . ?
O41 C47 C48 114.6(11) . . ?
O41 C47 C52 125.8(10) . . ?
C48 C47 C52 119.6(11) . . ?
C49 C48 C47 120.6(12) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.9(11) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 118.7(11) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C52 120.9(11) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 119.3(10) . . ?
C51 C52 As3 120.5(8) . . ?
C47 C52 As3 119.7(9) . . ?
N41 C53 C54 123.7(10) . . ?
N41 C53 As3 115.3(8) . . ?
C54 C53 As3 120.8(9) . . ?
C53 C54 C55 118.9(11) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 118.7(10) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C55 C56 C57 117.9(10) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
O57 C57 N41 118.9(10) . . ?
O57 C57 C56 117.1(10) . . ?
N41 C57 C56 124.1(10) . . ?
O57 C58 H58A 109.5 . . ?
O57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N60 C61 C62 178.5(15) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N60 Cu1 I3 103.9(3) . . ?
N60 Cu1 I1 119.2(3) . . ?
I3 Cu1 I1 108.05(5) . . ?
N60 Cu1 Cu2 145.2(3) . . ?
I3 Cu1 Cu2 108.94(6) . . ?
I1 Cu1 Cu2 60.55(5) . . ?
N60 Cu1 I4 97.2(3) . . ?
I3 Cu1 I4 113.07(6) . . ?
I1 Cu1 I4 114.85(6) . . ?
Cu2 Cu1 I4 59.46(5) . . ?
N60 Cu1 Cu4 132.9(3) . . ?
I3 Cu1 Cu4 60.07(5) . . ?
I1 Cu1 Cu4 107.91(6) . . ?
Cu2 Cu1 Cu4 60.18(5) . . ?
I4 Cu1 Cu4 59.26(5) . . ?
N60 Cu1 Cu3 154.9(3) . . ?
I3 Cu1 Cu3 58.66(4) . . ?
I1 Cu1 Cu3 58.60(4) . . ?
Cu2 Cu1 Cu3 58.60(5) . . ?
I4 Cu1 Cu3 106.13(6) . . ?
Cu4 Cu1 Cu3 57.40(5) . . ?
As3 Cu2 I4 105.54(6) . . ?
As3 Cu2 I2 104.15(6) . . ?
I4 Cu2 I2 111.30(6) . . ?
As3 Cu2 Cu1 143.61(7) . . ?
I4 Cu2 Cu1 60.53(5) . . ?
I2 Cu2 Cu1 112.23(6) . . ?
As3 Cu2 Cu3 143.62(7) . . ?
I4 Cu2 Cu3 110.68(6) . . ?
I2 Cu2 Cu3 59.43(4) . . ?
Cu1 Cu2 Cu3 63.31(5) . . ?
As3 Cu2 I1 107.31(6) . . ?
I4 Cu2 I1 114.99(5) . . ?
I2 Cu2 I1 112.61(5) . . ?
Cu1 Cu2 I1 59.64(5) . . ?
Cu3 Cu2 I1 59.88(4) . . ?
As3 Cu2 Cu4 144.85(7) . . ?
I4 Cu2 Cu4 59.86(5) . . ?
I2 Cu2 Cu4 60.29(5) . . ?
Cu1 Cu2 Cu4 60.97(5) . . ?
Cu3 Cu2 Cu4 59.13(5) . . ?
I1 Cu2 Cu4 107.81(6) . . ?
As2 Cu3 I2 103.90(6) . . ?
As2 Cu3 Cu4 142.09(7) . . ?
I2 Cu3 Cu4 60.99(4) . . ?
As2 Cu3 I3 107.41(6) . . ?
I2 Cu3 I3 116.87(5) . . ?
Cu4 Cu3 I3 60.54(5) . . ?
As2 Cu3 I1 108.50(6) . . ?
I2 Cu3 I1 113.15(5) . . ?
Cu4 Cu3 I1 109.41(6) . . ?
I3 Cu3 I1 106.62(5) . . ?
As2 Cu3 Cu2 145.02(7) . . ?
I2 Cu3 Cu2 59.77(4) . . ?
Cu4 Cu3 Cu2 60.85(5) . . ?
I3 Cu3 Cu2 107.57(6) . . ?
I1 Cu3 Cu2 60.16(5) . . ?
As2 Cu3 Cu1 147.89(7) . . ?
I2 Cu3 Cu1 108.21(6) . . ?
Cu4 Cu3 Cu1 59.75(5) . . ?
I3 Cu3 Cu1 57.57(4) . . ?
I1 Cu3 Cu1 58.00(4) . . ?
Cu2 Cu3 Cu1 58.09(5) . . ?
As1 Cu4 Cu3 139.04(7) . . ?
As1 Cu4 I4 110.09(6) . . ?
Cu3 Cu4 I4 110.79(6) . . ?
As1 Cu4 I3 106.02(6) . . ?
Cu3 Cu4 I3 60.01(4) . . ?
I4 Cu4 I3 111.88(5) . . ?
As1 Cu4 I2 104.09(6) . . ?
Cu3 Cu4 I2 59.28(4) . . ?
I4 Cu4 I2 109.53(6) . . ?
I3 Cu4 I2 114.83(5) . . ?
As1 Cu4 Cu2 147.34(8) . . ?
Cu3 Cu4 Cu2 60.02(5) . . ?
I4 Cu4 Cu2 59.11(5) . . ?
I3 Cu4 Cu2 106.52(6) . . ?
I2 Cu4 Cu2 58.95(4) . . ?
As1 Cu4 Cu1 146.57(7) . . ?
Cu3 Cu4 Cu1 62.85(5) . . ?
I4 Cu4 Cu1 59.56(5) . . ?
I3 Cu4 Cu1 58.42(4) . . ?
I2 Cu4 Cu1 109.31(6) . . ?
Cu2 Cu4 Cu1 58.85(5) . . ?
Cu1 I1 Cu3 63.40(4) . . ?
Cu1 I1 Cu2 59.81(4) . . ?
Cu3 I1 Cu2 59.96(4) . . ?
Cu3 I2 Cu2 60.79(4) . . ?
Cu3 I2 Cu4 59.73(4) . . ?
Cu2 I2 Cu4 60.76(5) . . ?
Cu1 I3 Cu3 63.77(4) . . ?
Cu1 I3 Cu4 61.51(5) . . ?
Cu3 I3 Cu4 59.45(4) . . ?
Cu2 I4 Cu4 61.03(4) . . ?
Cu2 I4 Cu1 60.01(4) . . ?
Cu4 I4 Cu1 61.19(4) . . ?
C17 N1 C13 116.0(12) . . ?
C37 N21 C33 116.9(11) . . ?
C53 N41 C57 116.8(9) . . ?
C61 N60 Cu1 163.2(10) . . ?
C6 O1 C7 121.9(10) . . ?
C17 O17 C18 117.2(11) . . ?
C26 O21 C27 124.4(10) . . ?
C37 O37 C38 116.1(11) . . ?
C47 O41 C46 123.3(9) . . ?
C57 O57 C58 118.4(10) . . ?

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 -3.7(18) . . . . ?
As1 C1 C2 C3 177.2(9) . . . . ?
C1 C2 C3 C4 0.6(19) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C2 C1 C6 O1 -175.2(11) . . . . ?
As1 C1 C6 O1 3.9(18) . . . . ?
C2 C1 C6 C5 6.3(18) . . . . ?
As1 C1 C6 C5 -174.6(10) . . . . ?
C4 C5 C6 C1 -5.6(19) . . . . ?
C4 C5 C6 O1 175.7(12) . . . . ?
O1 C7 C8 C9 177.6(12) . . . . ?
C12 C7 C8 C9 2.2(19) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C12 -3.1(19) . . . . ?
C10 C11 C12 C7 3.0(18) . . . . ?
C10 C11 C12 As1 -176.8(10) . . . . ?
O1 C7 C12 C11 -177.2(11) . . . . ?
C8 C7 C12 C11 -2.5(17) . . . . ?
O1 C7 C12 As1 2.6(17) . . . . ?
C8 C7 C12 As1 177.3(9) . . . . ?
N1 C13 C14 C15 -2.7(18) . . . . ?
As1 C13 C14 C15 179.9(9) . . . . ?
C13 C14 C15 C16 1.8(19) . . . . ?
C14 C15 C16 C17 -0.7(19) . . . . ?
C15 C16 C17 N1 0(2) . . . . ?
C15 C16 C17 O17 179.6(12) . . . . ?
C26 C21 C22 C23 -1.1(17) . . . . ?
As2 C21 C22 C23 175.2(9) . . . . ?
C21 C22 C23 C24 -1.7(19) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 O21 -179.1(12) . . . . ?
C24 C25 C26 C21 -1.2(19) . . . . ?
C22 C21 C26 O21 -179.8(11) . . . . ?
As2 C21 C26 O21 4.0(16) . . . . ?
C22 C21 C26 C25 2.5(17) . . . . ?
As2 C21 C26 C25 -173.7(9) . . . . ?
C32 C27 C28 C29 1(2) . . . . ?
O21 C27 C28 C29 177.7(12) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 -4.5(19) . . . . ?
C28 C27 C32 C31 -4.7(18) . . . . ?
O21 C27 C32 C31 179.3(11) . . . . ?
C28 C27 C32 As2 174.4(10) . . . . ?
O21 C27 C32 As2 -1.6(17) . . . . ?
C30 C31 C32 C27 6.3(18) . . . . ?
C30 C31 C32 As2 -172.9(9) . . . . ?
N21 C33 C34 C35 -0.1(18) . . . . ?
As2 C33 C34 C35 178.0(9) . . . . ?
C33 C34 C35 C36 2.2(19) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 N21 1(2) . . . . ?
C35 C36 C37 O37 -178.9(13) . . . . ?
C46 C41 C42 C43 -0.5(18) . . . . ?
As3 C41 C42 C43 178.7(10) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C42 C41 C46 O41 179.5(11) . . . . ?
As3 C41 C46 O41 0.2(17) . . . . ?
C42 C41 C46 C45 -0.2(18) . . . . ?
As3 C41 C46 C45 -179.5(10) . . . . ?
C44 C45 C46 C41 1(2) . . . . ?
C44 C45 C46 O41 -178.9(12) . . . . ?
O41 C47 C48 C49 -178.6(11) . . . . ?
C52 C47 C48 C49 1.4(17) . . . . ?
C47 C48 C49 C50 -1.2(18) . . . . ?
C48 C49 C50 C51 -0.1(18) . . . . ?
C49 C50 C51 C52 1.1(18) . . . . ?
C50 C51 C52 C47 -0.9(17) . . . . ?
C50 C51 C52 As3 -172.3(9) . . . . ?
O41 C47 C52 C51 179.7(10) . . . . ?
C48 C47 C52 C51 -0.4(16) . . . . ?
O41 C47 C52 As3 -8.8(16) . . . . ?
C48 C47 C52 As3 171.1(8) . . . . ?
N41 C53 C54 C55 1.4(18) . . . . ?
As3 C53 C54 C55 176.8(9) . . . . ?
C53 C54 C55 C56 -1.4(18) . . . . ?
C54 C55 C56 C57 0.4(18) . . . . ?
C55 C56 C57 O57 179.8(11) . . . . ?
C55 C56 C57 N41 0.6(19) . . . . ?
O17 C17 N1 C13 179.7(10) . . . . ?
C16 C17 N1 C13 -1.1(17) . . . . ?
C14 C13 N1 C17 2.3(17) . . . . ?
As1 C13 N1 C17 179.8(8) . . . . ?
O37 C37 N21 C33 -179.1(11) . . . . ?
C36 C37 N21 C33 1(2) . . . . ?
C34 C33 N21 C37 -1.4(18) . . . . ?
As2 C33 N21 C37 -179.6(9) . . . . ?
C54 C53 N41 C57 -0.4(17) . . . . ?
As3 C53 N41 C57 -176.0(8) . . . . ?
O57 C57 N41 C53 -179.8(10) . . . . ?
C56 C57 N41 C53 -0.6(17) . . . . ?
C1 C6 O1 C7 24.1(19) . . . . ?
C5 C6 O1 C7 -157.3(11) . . . . ?
C8 C7 O1 C6 157.1(11) . . . . ?
C12 C7 O1 C6 -27.8(18) . . . . ?
N1 C17 O17 C18 -3.7(17) . . . . ?
C16 C17 O17 C18 177.0(13) . . . . ?
C25 C26 O21 C27 -160.4(12) . . . . ?
C21 C26 O21 C27 21.8(18) . . . . ?
C32 C27 O21 C26 -23.3(19) . . . . ?
C28 C27 O21 C26 160.4(12) . . . . ?
N21 C37 O37 C38 -7(2) . . . . ?
C36 C37 O37 C38 172.7(14) . . . . ?
C48 C47 O41 C46 158.5(11) . . . . ?
C52 C47 O41 C46 -21.6(17) . . . . ?
C41 C46 O41 C47 26.6(18) . . . . ?
C45 C46 O41 C47 -153.7(11) . . . . ?
N41 C57 O57 C58 -20.9(16) . . . . ?
C56 C57 O57 C58 159.9(11) . . . . ?

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
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646
C8 H8 O37 0.95 2.56 3.245(18) 129.0 1_554
C11 H11 I4 0.95 3.26 4.166(12) 159.9 .
C22 H22 I3 0.95 3.08 3.986(11) 160.9 .
C42 H42 I1 0.95 3.26 4.154(11) 158.5 .
C45 H45 I4 0.95 3.23 4.124(12) 157.2 2_656
C48 H48 I1 0.95 3.10 3.839(12) 135.4 2_656
C51 H51 I4 0.95 3.21 4.103(11) 156.5 .
C56 H56 I2 0.95 3.19 4.015(11) 146.3 2_646

_refine_diff_density_max         4.776
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.375


_exptl_crystal_preparation       Luminescent
