# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_(RR)2b
_database_code_depnum_ccdc_archive 'CCDC 1058093'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H16 As2 Br2'
_chemical_formula_moiety         'C18 H16 As2 Br2'
_chemical_formula_weight         541.98
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
_space_group_IT_number           18
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 1/2-X,1/2+Y,-Z
4 -X,-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.9940(3)
_cell_length_b                   18.5146(6)
_cell_length_c                   4.97201(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     919.99(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9613
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520.00
_exptl_absorpt_coefficient_mu    7.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_T_max  0.354

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14325
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2108
_reflns_number_gt                1475
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0653
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2108
_refine_ls_number_parameters     100
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+2.5951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  848 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(5)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.91892(11) 0.39826(5) 0.4466(3) 0.0713(4) Uani 1 4 d . . .
As1 As 0.84570(10) 0.03664(5) -0.1506(2) 0.0562(3) Uani 1 4 d . . .
C1 C 1.1151(9) 0.0559(4) 0.009(2) 0.055(2) Uani 1 4 d . . .
C2 C 0.9962(9) 0.0882(4) 0.017(2) 0.051(2) Uani 1 4 d . . .
C3 C 0.6979(9) 0.0614(5) 0.089(2) 0.069(3) Uani 1 4 d . . .
C4 C 0.9755(9) 0.1616(5) 0.126(2) 0.050(2) Uani 1 4 d . . .
C5 C 0.8809(9) 0.2086(5) 0.015(2) 0.060(3) Uani 1 4 d . . .
C6 C 0.8637(10) 0.2779(5) 0.109(2) 0.061(3) Uani 1 4 d . . .
C7 C 0.9424(9) 0.3024(5) 0.316(2) 0.054(2) Uani 1 4 d . . .
C8 C 1.0364(10) 0.2581(5) 0.431(2) 0.062(3) Uani 1 4 d . . .
C9 C 1.0515(9) 0.1880(5) 0.341(2) 0.056(2) Uani 1 4 d . . .
H1 H 1.18619 0.08025 0.08902 0.0660 Uiso 1 4 calc R . .
H2 H 0.62876 0.02567 0.07322 0.0829 Uiso 1 4 calc R . .
H3 H 0.66271 0.10785 0.03998 0.0829 Uiso 1 4 calc R . .
H4 H 0.72951 0.06293 0.27108 0.0829 Uiso 1 4 calc R . .
H5 H 0.82797 0.19247 -0.12665 0.0724 Uiso 1 4 calc R . .
H6 H 0.79948 0.3079 0.03254 0.0732 Uiso 1 4 calc R . .
H7 H 1.09031 0.27536 0.56888 0.0743 Uiso 1 4 calc R . .
H8 H 1.11309 0.15785 0.42506 0.0671 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C7 1.904(9) yes . .
As1 C1 1.929(9) yes . 4_755
As1 C2 1.966(9) yes . .
As1 C3 1.952(10) yes . .
C1 C2 1.331(13) yes . .
C2 C4 1.478(12) yes . .
C4 C5 1.397(13) yes . .
C4 C9 1.401(14) yes . .
C5 C6 1.377(12) yes . .
C6 C7 1.373(15) yes . .
C7 C8 1.371(14) yes . .
C8 C9 1.380(13) yes . .
C1 H1 0.930 no . .
C3 H2 0.960 no . .
C3 H3 0.960 no . .
C3 H4 0.960 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H7 0.930 no . .
C9 H8 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C2 95.9(4) yes 4_755 . .
C1 As1 C3 96.4(4) yes 4_755 . .
C2 As1 C3 102.0(4) yes . . .
As1 C1 C2 126.3(7) yes 4_755 . .
As1 C2 C1 116.9(6) yes . . .
As1 C2 C4 119.6(6) yes . . .
C1 C2 C4 123.3(8) yes . . .
C2 C4 C5 121.5(9) yes . . .
C2 C4 C9 121.7(8) yes . . .
C5 C4 C9 116.8(8) yes . . .
C4 C5 C6 122.1(9) yes . . .
C5 C6 C7 119.4(9) yes . . .
Br1 C7 C6 119.5(7) yes . . .
Br1 C7 C8 120.1(8) yes . . .
C6 C7 C8 120.4(8) yes . . .
C7 C8 C9 120.2(9) yes . . .
C4 C9 C8 121.0(9) yes . . .
As1 C1 H1 116.850 no 4_755 . .
C2 C1 H1 116.849 no . . .
As1 C3 H2 109.467 no . . .
As1 C3 H3 109.469 no . . .
As1 C3 H4 109.470 no . . .
H2 C3 H3 109.472 no . . .
H2 C3 H4 109.476 no . . .
H3 C3 H4 109.473 no . . .
C4 C5 H5 118.977 no . . .
C6 C5 H5 118.969 no . . .
C5 C6 H6 120.304 no . . .
C7 C6 H6 120.299 no . . .
C7 C8 H7 119.882 no . . .
C9 C8 H7 119.871 no . . .
C4 C9 H8 119.503 no . . .
C8 C9 H8 119.501 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C2 C1 46.0(7) no 4_755 . . .
C1 As1 C2 C4 -138.1(6) no 4_755 . . .
C2 As1 C1 C2 -48.0(8) no . . 4_755 4_755
C3 As1 C1 C2 -150.8(8) no . . 4_755 4_755
C3 As1 C2 C1 143.8(6) no . . . .
C3 As1 C2 C4 -40.3(7) no . . . .
As1 C1 C2 As1 0.2(12) no 4_755 . . .
As1 C1 C2 C4 -175.5(6) no 4_755 . . .
As1 C2 C4 C5 -30.3(11) no . . . .
As1 C2 C4 C9 151.2(6) no . . . .
C1 C2 C4 C5 145.3(9) no . . . .
C1 C2 C4 C9 -33.2(14) no . . . .
C2 C4 C5 C6 -177.7(8) no . . . .
C2 C4 C9 C8 176.1(8) no . . . .
C5 C4 C9 C8 -2.5(13) no . . . .
C9 C4 C5 C6 0.9(14) no . . . .
C4 C5 C6 C7 0.6(15) no . . . .
C5 C6 C7 Br1 180.0(8) no . . . .
C5 C6 C7 C8 -0.5(15) no . . . .
Br1 C7 C8 C9 178.4(6) no . . . .
C6 C7 C8 C9 -1.1(15) no . . . .
C7 C8 C9 C4 2.6(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 As1 3.3694(14) no . 4_755
As1 C5 3.307(9) no . .
C1 C1 3.095(12) no . 4_755
C1 C9 3.019(13) no . .
C2 C2 3.268(12) no . 4_755
C3 C4 3.342(13) no . .
C3 C5 3.302(13) no . .
C4 C7 2.792(12) no . .
C5 C8 2.743(15) no . .
C6 C9 2.761(13) no . .
C5 C8 3.421(15) no . 1_554
C8 C5 3.421(15) no . 1_556
Br1 H6 2.9090 no . .
Br1 H7 2.9122 no . .
As1 H5 2.8930 no . .
C1 H2 2.9886 no . 4_755
C1 H4 2.9905 no . 4_755
C1 H8 2.7996 no . .
C2 H3 3.3551 no . .
C2 H4 2.9878 no . .
C2 H5 2.6571 no . .
C2 H8 2.6739 no . .
C3 H1 2.8674 no . 4_755
C3 H5 2.9538 no . .
C4 H1 2.5961 no . .
C4 H3 3.3080 no . .
C4 H4 3.1468 no . .
C4 H6 3.2622 no . .
C4 H7 3.2564 no . .
C5 H3 2.8721 no . .
C5 H4 3.3439 no . .
C5 H8 3.2282 no . .
C6 H7 3.2188 no . .
C7 H5 3.2092 no . .
C7 H8 3.2195 no . .
C8 H6 3.2209 no . .
C9 H1 2.7137 no . .
C9 H5 3.2260 no . .
H1 H2 2.6967 no . 4_755
H1 H4 2.9252 no . 4_755
H1 H8 2.3215 no . .
H3 H5 2.4226 no . .
H4 H5 3.2605 no . .
H5 H6 2.2967 no . .
H7 H8 2.3014 no . .
Br1 H1 3.5581 no . 2_455
Br1 H1 3.3014 no . 2_456
Br1 H2 3.4759 no . 2_556
Br1 H2 3.5315 no . 3_655
Br1 H2 3.3899 no . 3_656
Br1 H3 3.4354 no . 2_555
Br1 H3 3.5306 no . 2_556
Br1 H4 3.4816 no . 2_556
Br1 H6 3.5653 no . 1_556
Br1 H8 3.2906 no . 2_456
As1 H4 3.1392 no . 1_554
C1 H6 3.1302 no . 2_555
C1 H8 3.4645 no . 1_554
C2 H6 3.5975 no . 2_555
C2 H8 3.4169 no . 1_554
C4 H6 3.3801 no . 2_555
C5 H7 3.2906 no . 1_554
C5 H7 3.5785 no . 2_456
C6 H1 3.3186 no . 2_455
C6 H7 3.5126 no . 1_554
C6 H7 3.3177 no . 2_456
C7 H3 3.2786 no . 2_555
C8 H5 3.2657 no . 1_556
C8 H5 3.4072 no . 2_555
C9 H5 3.4641 no . 1_556
C9 H6 3.0982 no . 2_555
H1 Br1 3.5581 no . 2_555
H1 Br1 3.3014 no . 2_556
H1 C6 3.3186 no . 2_555
H1 H6 2.4363 no . 2_555
H2 Br1 3.4759 no . 2_456
H2 Br1 3.5315 no . 3_645
H2 Br1 3.3899 no . 3_646
H2 H2 2.7436 no . 4_655
H3 Br1 3.4354 no . 2_455
H3 Br1 3.5306 no . 2_456
H3 C7 3.2786 no . 2_455
H3 H7 2.9969 no . 2_456
H4 Br1 3.4816 no . 2_456
H4 As1 3.1392 no . 1_556
H4 H7 3.3960 no . 2_456
H5 C8 3.2657 no . 1_554
H5 C8 3.4072 no . 2_455
H5 C9 3.4641 no . 1_554
H5 H7 3.3942 no . 1_554
H5 H7 3.2910 no . 2_455
H6 Br1 3.5653 no . 1_554
H6 C1 3.1302 no . 2_455
H6 C2 3.5975 no . 2_455
H6 C4 3.3801 no . 2_455
H6 C9 3.0982 no . 2_455
H6 H1 2.4363 no . 2_455
H6 H7 3.2670 no . 2_456
H6 H8 3.0081 no . 2_455
H6 H8 3.3384 no . 2_456
H7 C5 3.2906 no . 1_556
H7 C5 3.5785 no . 2_556
H7 C6 3.5126 no . 1_556
H7 C6 3.3177 no . 2_556
H7 H3 2.9969 no . 2_556
H7 H4 3.3960 no . 2_556
H7 H5 3.3942 no . 1_556
H7 H5 3.2910 no . 2_555
H7 H6 3.2670 no . 2_556
H8 Br1 3.2906 no . 2_556
H8 C1 3.4645 no . 1_556
H8 C2 3.4169 no . 1_556
H8 H6 3.0081 no . 2_555
H8 H6 3.3384 no . 2_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_(SS)2b
_database_code_depnum_ccdc_archive 'CCDC 1058094'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H16 As2 Br2'
_chemical_formula_moiety         'C18 H16 As2 Br2'
_chemical_formula_weight         541.98
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
_space_group_IT_number           18
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 1/2-X,1/2+Y,-Z
4 -X,-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.9977(4)
_cell_length_b                   18.5103(8)
_cell_length_c                   4.96616(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     919.04(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6750
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520.00
_exptl_absorpt_coefficient_mu    7.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_T_max  0.528

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9017
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2103
_reflns_number_gt                1535
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0468
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2103
_refine_ls_number_parameters     100
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+0.9938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  845 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(4)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.08156(9) 0.60174(4) 0.55270(18) 0.0690(3) Uani 1 4 d . . .
As1 As 0.84566(8) 1.03656(4) 1.15124(15) 0.0528(2) Uani 1 4 d . . .
C1 C 0.6982(8) 1.0611(4) 0.9114(16) 0.065(2) Uani 1 4 d . . .
C2 C 0.8847(7) 0.9438(4) 0.9901(14) 0.0498(18) Uani 1 4 d . . .
C3 C 1.0038(8) 0.9120(3) 0.9844(14) 0.0470(17) Uani 1 4 d . . .
C4 C 1.0245(7) 0.8381(4) 0.8742(15) 0.0484(17) Uani 1 4 d . . .
C5 C 1.1203(8) 0.7914(4) 0.9861(16) 0.057(2) Uani 1 4 d . . .
C6 C 1.1363(8) 0.7218(4) 0.8906(16) 0.060(2) Uani 1 4 d . . .
C7 C 1.0581(8) 0.6978(4) 0.6824(16) 0.0519(18) Uani 1 4 d . . .
C8 C 0.9632(8) 0.7419(4) 0.5677(16) 0.060(2) Uani 1 4 d . . .
C9 C 0.9484(7) 0.8120(4) 0.6586(15) 0.0527(18) Uani 1 4 d . . .
H1 H 0.6546 1.10396 0.97565 0.0777 Uiso 1 4 calc R . .
H2 H 0.63531 1.02195 0.90714 0.0777 Uiso 1 4 calc R . .
H3 H 0.7322 1.06948 0.73332 0.0777 Uiso 1 4 calc R . .
H4 H 0.81393 0.9194 0.9096 0.0597 Uiso 1 4 calc R . .
H5 H 1.17386 0.80753 1.1269 0.0678 Uiso 1 4 calc R . .
H6 H 1.19991 0.69146 0.96724 0.0720 Uiso 1 4 calc R . .
H7 H 0.90923 0.72461 0.42952 0.0720 Uiso 1 4 calc R . .
H8 H 0.88686 0.84236 0.57516 0.0632 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C7 1.905(7) yes . .
As1 C1 1.949(8) yes . .
As1 C2 1.933(7) yes . .
As1 C3 1.964(7) yes . 4_775
C2 C3 1.329(10) yes . .
C3 C4 1.487(9) yes . .
C4 C5 1.406(10) yes . .
C4 C9 1.400(10) yes . .
C5 C6 1.381(10) yes . .
C6 C7 1.371(11) yes . .
C7 C8 1.375(11) yes . .
C8 C9 1.383(10) yes . .
C1 H1 0.960 no . .
C1 H2 0.960 no . .
C1 H3 0.960 no . .
C2 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H7 0.930 no . .
C9 H8 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C2 96.1(3) yes . . .
C1 As1 C3 102.0(3) yes . . 4_775
C2 As1 C3 95.8(3) yes . . 4_775
As1 C2 C3 125.7(5) yes . . .
As1 C3 C2 117.6(5) yes 4_775 . .
As1 C3 C4 119.6(5) yes 4_775 . .
C2 C3 C4 122.7(7) yes . . .
C3 C4 C5 121.0(7) yes . . .
C3 C4 C9 121.6(6) yes . . .
C5 C4 C9 117.4(6) yes . . .
C4 C5 C6 121.2(7) yes . . .
C5 C6 C7 119.7(7) yes . . .
Br1 C7 C6 119.2(5) yes . . .
Br1 C7 C8 119.9(6) yes . . .
C6 C7 C8 120.9(7) yes . . .
C7 C8 C9 119.8(7) yes . . .
C4 C9 C8 121.0(7) yes . . .
As1 C1 H1 109.471 no . . .
As1 C1 H2 109.469 no . . .
As1 C1 H3 109.467 no . . .
H1 C1 H2 109.474 no . . .
H1 C1 H3 109.472 no . . .
H2 C1 H3 109.474 no . . .
As1 C2 H4 117.162 no . . .
C3 C2 H4 117.172 no . . .
C4 C5 H5 119.425 no . . .
C6 C5 H5 119.423 no . . .
C5 C6 H6 120.137 no . . .
C7 C6 H6 120.143 no . . .
C7 C8 H7 120.104 no . . .
C9 C8 H7 120.115 no . . .
C4 C9 H8 119.474 no . . .
C8 C9 H8 119.489 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C2 C3 150.9(6) no . . . .
C1 As1 C3 C2 -143.6(5) no . . 4_775 4_775
C1 As1 C3 C4 40.4(5) no . . 4_775 4_775
C2 As1 C3 C2 -46.0(5) no . . 4_775 4_775
C2 As1 C3 C4 137.9(5) no . . 4_775 4_775
C3 As1 C2 C3 48.1(6) no 4_775 . . .
As1 C2 C3 As1 -0.5(9) no . . . 4_775
As1 C2 C3 C4 175.4(4) no . . . .
As1 C3 C4 C5 30.0(8) no 4_775 . . .
As1 C3 C4 C9 -151.0(5) no 4_775 . . .
C2 C3 C4 C5 -145.9(7) no . . . .
C2 C3 C4 C9 33.2(10) no . . . .
C3 C4 C5 C6 177.6(6) no . . . .
C3 C4 C9 C8 -176.3(6) no . . . .
C5 C4 C9 C8 2.7(10) no . . . .
C9 C4 C5 C6 -1.5(10) no . . . .
C4 C5 C6 C7 0.3(11) no . . . .
C5 C6 C7 Br1 179.9(6) no . . . .
C5 C6 C7 C8 -0.3(11) no . . . .
Br1 C7 C8 C9 -178.7(5) no . . . .
C6 C7 C8 C9 1.6(12) no . . . .
C7 C8 C9 C4 -2.8(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 As1 3.3699(11) no . 4_775
As1 C5 3.306(7) no . 4_775
C1 C4 3.346(11) no . 4_775
C1 C5 3.299(11) no . 4_775
C2 C2 3.105(10) no . 4_775
C2 C9 3.011(10) no . .
C3 C3 3.258(9) no . 4_775
C4 C7 2.788(10) no . .
C5 C8 2.761(11) no . .
C6 C9 2.765(11) no . .
C5 C8 3.413(11) no . 1_556
C8 C5 3.413(11) no . 1_554
Br1 H6 2.8976 no . .
Br1 H7 2.9181 no . .
As1 H5 2.8951 no . 4_775
C1 H4 2.8666 no . .
C1 H5 2.9485 no . 4_775
C2 H2 2.9112 no . .
C2 H3 3.0590 no . .
C2 H8 2.7885 no . .
C3 H1 3.4280 no . 4_775
C3 H3 2.9388 no . 4_775
C3 H5 2.6705 no . .
C3 H8 2.6759 no . .
C4 H1 3.4198 no . 4_775
C4 H3 3.0545 no . 4_775
C4 H4 2.5932 no . .
C4 H6 3.2652 no . .
C4 H7 3.2592 no . .
C5 H1 2.9699 no . 4_775
C5 H3 3.2225 no . 4_775
C5 H8 3.2410 no . .
C6 H7 3.2251 no . .
C7 H5 3.2156 no . .
C7 H8 3.2216 no . .
C8 H6 3.2261 no . .
C9 H4 2.7037 no . .
C9 H5 3.2400 no . .
H1 H5 2.4879 no . 4_775
H2 H4 2.6062 no . .
H3 H4 3.0251 no . .
H3 H5 3.1441 no . 4_775
H4 H8 2.3073 no . .
H5 H6 2.3049 no . .
H7 H8 2.3073 no . .
Br1 H1 3.5300 no . 3_646
Br1 H1 3.3261 no . 3_647
Br1 H2 3.2781 no . 2_566
Br1 H2 3.5674 no . 2_567
Br1 H2 3.4781 no . 3_646
Br1 H3 3.4949 no . 3_646
Br1 H4 3.2896 no . 2_566
Br1 H4 3.5610 no . 2_567
Br1 H6 3.5513 no . 1_554
Br1 H8 3.2849 no . 2_566
As1 H3 3.1645 no . 1_556
C2 H6 3.1193 no . 2_467
C2 H8 3.4600 no . 1_556
C3 H6 3.5999 no . 2_467
C3 H8 3.4115 no . 1_556
C4 H6 3.3840 no . 2_467
C5 H7 3.2909 no . 1_556
C5 H7 3.5625 no . 2_566
C6 H4 3.3123 no . 2_567
C6 H7 3.5100 no . 1_556
C6 H7 3.3098 no . 2_566
C7 H1 3.2285 no . 3_647
C8 H5 3.2715 no . 1_554
C8 H5 3.3922 no . 2_467
C9 H5 3.4729 no . 1_554
C9 H6 3.1029 no . 2_467
H1 Br1 3.5300 no . 3_656
H1 Br1 3.3261 no . 3_657
H1 C7 3.2285 no . 3_657
H1 H7 3.0730 no . 3_656
H2 Br1 3.2781 no . 2_466
H2 Br1 3.5674 no . 2_467
H2 Br1 3.4781 no . 3_656
H2 H2 2.8250 no . 4_675
H3 Br1 3.4949 no . 3_656
H3 As1 3.1645 no . 1_554
H3 H7 3.3013 no . 3_656
H4 Br1 3.2896 no . 2_466
H4 Br1 3.5610 no . 2_467
H4 C6 3.3123 no . 2_467
H4 H6 2.4258 no . 2_467
H5 C8 3.2715 no . 1_556
H5 C8 3.3922 no . 2_567
H5 C9 3.4729 no . 1_556
H5 H7 3.4080 no . 1_556
H5 H7 3.2778 no . 2_567
H6 Br1 3.5513 no . 1_556
H6 C2 3.1193 no . 2_567
H6 C3 3.5999 no . 2_567
H6 C4 3.3840 no . 2_567
H6 C9 3.1029 no . 2_567
H6 H4 2.4258 no . 2_567
H6 H7 3.2673 no . 2_566
H6 H8 3.3378 no . 2_566
H6 H8 3.0083 no . 2_567
H7 C5 3.2909 no . 1_554
H7 C5 3.5625 no . 2_466
H7 C6 3.5100 no . 1_554
H7 C6 3.3098 no . 2_466
H7 H1 3.0730 no . 3_646
H7 H3 3.3013 no . 3_646
H7 H5 3.4080 no . 1_554
H7 H5 3.2778 no . 2_467
H7 H6 3.2673 no . 2_466
H8 Br1 3.2849 no . 2_466
H8 C2 3.4600 no . 1_554
H8 C3 3.4115 no . 1_554
H8 H6 3.3378 no . 2_466
H8 H6 3.0083 no . 2_467

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1058095'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H18 As2'
_chemical_formula_moiety         'C18 H18 As2'
_chemical_formula_weight         384.18
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3383(6)
_cell_length_b                   10.5512(6)
_cell_length_c                   10.7149(6)
_cell_angle_alpha                65.9677(15)
_cell_angle_beta                 63.8478(15)
_cell_angle_gamma                65.3787(17)
_cell_volume                     828.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4985
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      27.38
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384.00
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.923

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            8169
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3735
_reflns_number_gt                2004
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.2240
_refine_ls_wR_factor_gt          0.1492
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3735
_refine_ls_number_parameters     182
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0963P)²+1.4398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.023(4)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.17251(11) 0.35709(9) 0.44648(8) 0.0598(3) Uani 1 2 d . . .
As2 As 0.18509(11) 0.69059(9) 0.15393(10) 0.0642(4) Uani 1 2 d . . .
C1 C 0.3451(13) 0.1733(10) 0.4307(11) 0.079(3) Uani 1 2 d . . .
C2 C 0.3630(13) 0.7092(12) -0.0359(10) 0.087(3) Uani 1 2 d . . .
C3 C 0.1269(10) 0.4032(9) 0.2700(9) 0.060(2) Uani 1 2 d . . .
C4 C 0.1424(10) 0.5238(9) 0.1604(9) 0.062(2) Uani 1 2 d . . .
C5 C 0.3275(9) 0.5974(8) 0.2751(8) 0.0564(19) Uani 1 2 d . . .
C6 C 0.3212(10) 0.4724(9) 0.3773(8) 0.060(2) Uani 1 2 d . . .
C7 C 0.0611(11) 0.2973(9) 0.2669(9) 0.062(2) Uani 1 2 d . . .
C8 C -0.0604(12) 0.2438(11) 0.3886(10) 0.078(3) Uani 1 2 d . . .
C9 C -0.1273(14) 0.1503(11) 0.3892(11) 0.087(3) Uani 1 2 d . . .
C10 C -0.0755(13) 0.1075(11) 0.2682(12) 0.085(3) Uani 1 2 d . . .
C11 C 0.0448(13) 0.1595(11) 0.1441(11) 0.081(3) Uani 1 2 d . . .
C12 C 0.1123(11) 0.2532(10) 0.1465(10) 0.070(2) Uani 1 2 d . . .
C13 C 0.4406(10) 0.6784(9) 0.2498(8) 0.0576(19) Uani 1 2 d . . .
C14 C 0.3881(12) 0.8293(10) 0.2183(11) 0.074(2) Uani 1 2 d . . .
C15 C 0.4860(14) 0.9063(11) 0.2012(11) 0.081(3) Uani 1 2 d . . .
C16 C 0.6394(15) 0.8333(15) 0.2167(10) 0.087(3) Uani 1 2 d . . .
C17 C 0.6972(13) 0.6843(14) 0.2470(11) 0.088(3) Uani 1 2 d . . .
C18 C 0.5967(11) 0.6077(11) 0.2632(9) 0.071(2) Uani 1 2 d . . .
H1A H 0.40962 0.14885 0.49076 0.0954 Uiso 1 2 calc R . .
H1B H 0.41646 0.18215 0.33199 0.0954 Uiso 1 2 calc R . .
H1C H 0.29395 0.09855 0.46155 0.0954 Uiso 1 2 calc R . .
H2A H 0.32011 0.72533 -0.10936 0.1050 Uiso 1 2 calc R . .
H2B H 0.45414 0.62173 -0.03338 0.1050 Uiso 1 2 calc R . .
H2C H 0.40135 0.7895 -0.05715 0.1050 Uiso 1 2 calc R . .
H4 H 0.13101 0.5274 0.07696 0.0740 Uiso 1 2 calc R . .
H6 H 0.40115 0.43479 0.42257 0.0724 Uiso 1 2 calc R . .
H8 H -0.09716 0.2725 0.47162 0.0930 Uiso 1 2 calc R . .
H9 H -0.20802 0.11585 0.4721 0.1042 Uiso 1 2 calc R . .
H10 H -0.12071 0.04353 0.26868 0.1024 Uiso 1 2 calc R . .
H11 H 0.07958 0.13191 0.06071 0.0974 Uiso 1 2 calc R . .
H12 H 0.1943 0.28677 0.06425 0.0834 Uiso 1 2 calc R . .
H14 H 0.28307 0.87936 0.20865 0.0890 Uiso 1 2 calc R . .
H15 H 0.44835 1.00696 0.17926 0.0978 Uiso 1 2 calc R . .
H16 H 0.70582 0.88466 0.20673 0.1047 Uiso 1 2 calc R . .
H17 H 0.80241 0.6354 0.25645 0.1053 Uiso 1 2 calc R . .
H18 H 0.63566 0.50721 0.28352 0.0846 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.951(9) yes . .
As1 C3 1.945(11) yes . .
As1 C6 1.930(10) yes . .
As2 C2 1.976(9) yes . .
As2 C4 1.929(11) yes . .
As2 C5 1.952(10) yes . .
C3 C4 1.344(10) yes . .
C3 C7 1.498(17) yes . .
C5 C6 1.332(10) yes . .
C5 C13 1.494(16) yes . .
C7 C8 1.392(12) yes . .
C7 C12 1.367(15) yes . .
C8 C9 1.37(2) yes . .
C9 C10 1.365(19) yes . .
C10 C11 1.391(14) yes . .
C11 C12 1.39(2) yes . .
C13 C14 1.396(13) yes . .
C13 C18 1.376(13) yes . .
C14 C15 1.37(2) yes . .
C15 C16 1.363(18) yes . .
C16 C17 1.378(19) yes . .
C17 C18 1.39(2) yes . .
C1 H1A 0.960 no . .
C1 H1B 0.960 no . .
C1 H1C 0.960 no . .
C2 H2A 0.960 no . .
C2 H2B 0.960 no . .
C2 H2C 0.960 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C3 97.4(4) yes . . .
C1 As1 C6 96.6(4) yes . . .
C3 As1 C6 99.8(4) yes . . .
C2 As2 C4 98.0(5) yes . . .
C2 As2 C5 97.7(4) yes . . .
C4 As2 C5 100.2(4) yes . . .
As1 C3 C4 124.1(9) yes . . .
As1 C3 C7 114.9(5) yes . . .
C4 C3 C7 120.9(10) yes . . .
As2 C4 C3 128.4(9) yes . . .
As2 C5 C6 122.8(9) yes . . .
As2 C5 C13 115.6(5) yes . . .
C6 C5 C13 121.6(9) yes . . .
As1 C6 C5 130.2(8) yes . . .
C3 C7 C8 119.8(10) yes . . .
C3 C7 C12 122.5(8) yes . . .
C8 C7 C12 117.7(11) yes . . .
C7 C8 C9 121.7(11) yes . . .
C8 C9 C10 120.0(10) yes . . .
C9 C10 C11 119.9(14) yes . . .
C10 C11 C12 119.0(12) yes . . .
C7 C12 C11 121.6(8) yes . . .
C5 C13 C14 120.8(8) yes . . .
C5 C13 C18 121.7(8) yes . . .
C14 C13 C18 117.4(11) yes . . .
C13 C14 C15 122.2(10) yes . . .
C14 C15 C16 119.1(11) yes . . .
C15 C16 C17 120.8(16) yes . . .
C16 C17 C18 119.4(11) yes . . .
C13 C18 C17 121.0(9) yes . . .
As1 C1 H1A 109.473 no . . .
As1 C1 H1B 109.472 no . . .
As1 C1 H1C 109.472 no . . .
H1A C1 H1B 109.474 no . . .
H1A C1 H1C 109.467 no . . .
H1B C1 H1C 109.469 no . . .
As2 C2 H2A 109.469 no . . .
As2 C2 H2B 109.468 no . . .
As2 C2 H2C 109.471 no . . .
H2A C2 H2B 109.469 no . . .
H2A C2 H2C 109.472 no . . .
H2B C2 H2C 109.478 no . . .
As2 C4 H4 115.821 no . . .
C3 C4 H4 115.816 no . . .
As1 C6 H6 114.904 no . . .
C5 C6 H6 114.905 no . . .
C7 C8 H8 119.132 no . . .
C9 C8 H8 119.134 no . . .
C8 C9 H9 119.995 no . . .
C10 C9 H9 119.990 no . . .
C9 C10 H10 120.025 no . . .
C11 C10 H10 120.034 no . . .
C10 C11 H11 120.493 no . . .
C12 C11 H11 120.494 no . . .
C7 C12 H12 119.215 no . . .
C11 C12 H12 119.207 no . . .
C13 C14 H14 118.880 no . . .
C15 C14 H14 118.879 no . . .
C14 C15 H15 120.469 no . . .
C16 C15 H15 120.467 no . . .
C15 C16 H16 119.576 no . . .
C17 C16 H16 119.574 no . . .
C16 C17 H17 120.302 no . . .
C18 C17 H17 120.296 no . . .
C13 C18 H18 119.489 no . . .
C17 C18 H18 119.477 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C3 C4 -121.2(6) no . . . .
C1 As1 C3 C7 62.6(5) no . . . .
C1 As1 C6 C5 129.6(7) no . . . .
C3 As1 C6 C5 30.8(7) no . . . .
C6 As1 C3 C4 -23.2(6) no . . . .
C6 As1 C3 C7 160.6(4) no . . . .
C2 As2 C4 C3 132.9(6) no . . . .
C2 As2 C5 C6 -125.6(7) no . . . .
C2 As2 C5 C13 56.7(6) no . . . .
C4 As2 C5 C6 -26.0(6) no . . . .
C4 As2 C5 C13 156.3(5) no . . . .
C5 As2 C4 C3 33.5(6) no . . . .
As1 C3 C4 As2 -8.1(10) no . . . .
As1 C3 C7 C8 43.1(8) no . . . .
As1 C3 C7 C12 -139.0(6) no . . . .
C4 C3 C7 C8 -133.3(7) no . . . .
C4 C3 C7 C12 44.6(10) no . . . .
C7 C3 C4 As2 168.0(6) no . . . .
As2 C5 C6 As1 -5.0(12) no . . . .
As2 C5 C13 C14 37.3(9) no . . . .
As2 C5 C13 C18 -145.8(5) no . . . .
C6 C5 C13 C14 -140.4(7) no . . . .
C6 C5 C13 C18 36.5(11) no . . . .
C13 C5 C6 As1 172.6(6) no . . . .
C3 C7 C8 C9 178.1(7) no . . . .
C3 C7 C12 C11 -177.3(6) no . . . .
C8 C7 C12 C11 0.7(12) no . . . .
C12 C7 C8 C9 0.1(12) no . . . .
C7 C8 C9 C10 -0.3(14) no . . . .
C8 C9 C10 C11 -0.2(15) no . . . .
C9 C10 C11 C12 0.9(14) no . . . .
C10 C11 C12 C7 -1.2(13) no . . . .
C5 C13 C14 C15 176.9(7) no . . . .
C5 C13 C18 C17 -176.5(7) no . . . .
C14 C13 C18 C17 0.4(13) no . . . .
C18 C13 C14 C15 -0.1(13) no . . . .
C13 C14 C15 C16 -0.7(15) no . . . .
C14 C15 C16 C17 1.0(15) no . . . .
C15 C16 C17 C18 -0.6(15) no . . . .
C16 C17 C18 C13 -0.1(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 C8 3.241(15) no . .
As2 C14 3.240(15) no . .
C1 C7 3.341(17) no . .
C2 C13 3.309(17) no . .
C2 C14 3.56(2) no . .
C3 C5 3.330(16) no . .
C4 C6 3.182(16) no . .
C4 C12 3.050(17) no . .
C6 C18 3.003(16) no . .
C7 C10 2.78(2) no . .
C8 C11 2.743(18) no . .
C9 C12 2.746(13) no . .
C13 C16 2.78(2) no . .
C14 C17 2.736(16) no . .
C15 C18 2.761(15) no . .
As1 As1 3.5006(11) no . 2_566
As1 H8 2.8792 no . .
As2 H14 2.8444 no . .
C1 H6 2.9768 no . .
C2 H4 3.0167 no . .
C2 H14 3.4113 no . .
C3 H1B 2.8740 no . .
C3 H1C 3.2015 no . .
C3 H8 2.6340 no . .
C3 H12 2.6646 no . .
C4 H2A 3.0554 no . .
C4 H2B 3.0471 no . .
C4 H12 2.8637 no . .
C5 H2B 2.9160 no . .
C5 H2C 3.2216 no . .
C5 H14 2.6529 no . .
C5 H18 2.6599 no . .
C6 H1A 2.9951 no . .
C6 H1B 2.9947 no . .
C6 H18 2.7861 no . .
C7 H1B 3.3111 no . .
C7 H1C 3.1797 no . .
C7 H4 2.5664 no . .
C7 H9 3.2445 no . .
C7 H11 3.2421 no . .
C8 H1C 3.3153 no . .
C8 H10 3.2052 no . .
C8 H12 3.2044 no . .
C9 H11 3.2261 no . .
C10 H8 3.1995 no . .
C10 H12 3.2334 no . .
C11 H9 3.2268 no . .
C12 H4 2.7394 no . .
C12 H8 3.2003 no . .
C12 H10 3.2383 no . .
C13 H2B 3.2645 no . .
C13 H2C 3.1450 no . .
C13 H6 2.5458 no . .
C13 H15 3.2591 no . .
C13 H17 3.2455 no . .
C14 H2C 3.0901 no . .
C14 H16 3.1968 no . .
C14 H18 3.2135 no . .
C15 H17 3.2215 no . .
C16 H14 3.1914 no . .
C16 H18 3.2283 no . .
C17 H15 3.2247 no . .
C18 H6 2.6588 no . .
C18 H14 3.2070 no . .
C18 H16 3.2310 no . .
H1A H6 2.7747 no . .
H1B H6 3.1202 no . .
H1C H8 3.3088 no . .
H2A H4 2.8345 no . .
H2B H4 3.1453 no . .
H2C H14 2.9638 no . .
H4 H12 2.4030 no . .
H6 H18 2.2782 no . .
H8 H9 2.2842 no . .
H9 H10 2.2951 no . .
H10 H11 2.3281 no . .
H11 H12 2.3160 no . .
H14 H15 2.2916 no . .
H15 H16 2.2939 no . .
H16 H17 2.3065 no . .
H17 H18 2.3185 no . .
As1 H17 3.3273 no . 2_666
As2 H11 3.5427 no . 2_565
As2 H17 3.4740 no . 1_455
C1 H1A 3.2237 no . 2_656
C1 H2C 3.5946 no . 2_665
C1 H9 3.3943 no . 2_556
C1 H10 3.4702 no . 2_556
C1 H15 3.3793 no . 1_545
C1 H16 3.5175 no . 2_666
C2 H1B 2.9775 no . 2_665
C2 H2B 3.1137 no . 2_665
C2 H10 3.5925 no . 2_565
C2 H15 3.5630 no . 2_675
C3 H2B 3.5702 no . 2_665
C3 H17 3.0194 no . 1_455
C4 H2B 3.2816 no . 2_665
C4 H17 2.7414 no . 1_455
C5 H2B 3.5359 no . 2_665
C5 H8 3.0506 no . 2_566
C6 H8 3.1799 no . 2_566
C6 H17 3.3897 no . 2_666
C7 H17 3.3624 no . 1_455
C8 H18 3.2771 no . 1_455
C9 H1C 3.1090 no . 2_556
C9 H18 3.4863 no . 1_455
C10 H1C 3.2606 no . 2_556
C10 H2A 2.9745 no . 2_565
C10 H14 3.1725 no . 1_545
C11 H2A 3.2443 no . 2_565
C11 H4 3.4285 no . 2_565
C11 H14 2.8942 no . 1_545
C11 H15 3.5551 no . 1_545
C11 H16 3.5460 no . 2_665
C12 H4 3.4862 no . 2_565
C12 H14 3.4788 no . 1_545
C12 H15 3.1867 no . 1_545
C13 H8 3.3018 no . 2_566
C14 H8 3.3378 no . 2_566
C14 H9 3.1624 no . 2_566
C15 H1B 3.4354 no . 1_565
C15 H1C 3.5045 no . 1_565
C15 H2C 3.3371 no . 2_675
C15 H9 3.2981 no . 2_566
C16 H1A 3.0357 no . 2_666
C16 H2C 3.5606 no . 2_675
C16 H11 2.9826 no . 2_665
C16 H12 3.2287 no . 2_665
C17 H1A 3.4764 no . 2_666
C17 H4 3.5824 no . 1_655
C17 H6 3.0709 no . 2_666
C17 H11 3.3283 no . 2_665
C17 H12 2.9480 no . 2_665
C18 H6 3.2183 no . 2_666
C18 H12 3.1549 no . 2_665
H1A C1 3.2237 no . 2_656
H1A C16 3.0357 no . 2_666
H1A C17 3.4764 no . 2_666
H1A H1A 2.8504 no . 2_656
H1A H1B 3.3215 no . 2_656
H1A H1C 2.9795 no . 2_656
H1A H9 3.3618 no . 1_655
H1A H10 3.4949 no . 2_556
H1A H16 2.8456 no . 2_666
H1B C2 2.9775 no . 2_665
H1B C15 3.4354 no . 1_545
H1B H1A 3.3215 no . 2_656
H1B H2A 2.7616 no . 2_665
H1B H2B 3.0434 no . 2_665
H1B H2C 2.6356 no . 2_665
H1B H15 2.7855 no . 1_545
H1B H16 3.4817 no . 1_545
H1C C9 3.1090 no . 2_556
H1C C10 3.2606 no . 2_556
H1C C15 3.5045 no . 1_545
H1C H1A 2.9795 no . 2_656
H1C H9 2.4426 no . 2_556
H1C H10 2.7548 no . 2_556
H1C H15 3.0882 no . 1_545
H2A C10 2.9745 no . 2_565
H2A C11 3.2443 no . 2_565
H2A H1B 2.7616 no . 2_665
H2A H2B 3.4700 no . 2_665
H2A H10 2.8207 no . 2_565
H2A H11 3.2728 no . 2_565
H2A H18 3.4465 no . 2_665
H2B C2 3.1137 no . 2_665
H2B C3 3.5702 no . 2_665
H2B C4 3.2816 no . 2_665
H2B C5 3.5359 no . 2_665
H2B H1B 3.0434 no . 2_665
H2B H2A 3.4700 no . 2_665
H2B H2B 2.2481 no . 2_665
H2B H4 3.4097 no . 2_665
H2C C1 3.5946 no . 2_665
H2C C15 3.3371 no . 2_675
H2C C16 3.5606 no . 2_675
H2C H1B 2.6356 no . 2_665
H2C H12 3.4894 no . 2_665
H2C H15 2.6264 no . 2_675
H2C H16 3.0739 no . 2_675
H4 C11 3.4285 no . 2_565
H4 C12 3.4862 no . 2_565
H4 C17 3.5824 no . 1_455
H4 H2B 3.4097 no . 2_665
H4 H11 3.3635 no . 2_565
H4 H12 3.4691 no . 2_565
H4 H17 2.8430 no . 1_455
H4 H18 3.5870 no . 2_665
H6 C17 3.0709 no . 2_666
H6 C18 3.2183 no . 2_666
H6 H8 3.4047 no . 2_566
H6 H17 3.0538 no . 2_666
H6 H18 3.2940 no . 2_666
H8 C5 3.0506 no . 2_566
H8 C6 3.1799 no . 2_566
H8 C13 3.3018 no . 2_566
H8 C14 3.3378 no . 2_566
H8 H6 3.4047 no . 2_566
H8 H14 3.1499 no . 2_566
H8 H17 3.5468 no . 1_455
H8 H18 3.4116 no . 1_455
H9 C1 3.3943 no . 2_556
H9 C14 3.1624 no . 2_566
H9 C15 3.2981 no . 2_566
H9 H1A 3.3618 no . 1_455
H9 H1C 2.4426 no . 2_556
H9 H14 3.1927 no . 2_566
H9 H15 3.4294 no . 2_566
H10 C1 3.4702 no . 2_556
H10 C2 3.5925 no . 2_565
H10 H1A 3.4949 no . 2_556
H10 H1C 2.7548 no . 2_556
H10 H2A 2.8207 no . 2_565
H10 H14 3.3104 no . 1_545
H10 H16 3.1609 no . 1_445
H11 As2 3.5427 no . 2_565
H11 C16 2.9826 no . 2_665
H11 C17 3.3283 no . 2_665
H11 H2A 3.2728 no . 2_565
H11 H4 3.3635 no . 2_565
H11 H14 2.8670 no . 1_545
H11 H16 2.7041 no . 2_665
H11 H17 3.3088 no . 2_665
H12 C16 3.2287 no . 2_665
H12 C17 2.9480 no . 2_665
H12 C18 3.1549 no . 2_665
H12 H2C 3.4894 no . 2_665
H12 H4 3.4691 no . 2_565
H12 H15 3.1050 no . 1_545
H12 H17 3.1801 no . 2_665
H12 H18 3.4921 no . 2_665
H14 C10 3.1725 no . 1_565
H14 C11 2.8942 no . 1_565
H14 C12 3.4788 no . 1_565
H14 H8 3.1499 no . 2_566
H14 H9 3.1927 no . 2_566
H14 H10 3.3104 no . 1_565
H14 H11 2.8670 no . 1_565
H15 C1 3.3793 no . 1_565
H15 C2 3.5630 no . 2_675
H15 C11 3.5551 no . 1_565
H15 C12 3.1867 no . 1_565
H15 H1B 2.7855 no . 1_565
H15 H1C 3.0882 no . 1_565
H15 H2C 2.6264 no . 2_675
H15 H9 3.4294 no . 2_566
H15 H12 3.1050 no . 1_565
H15 H15 3.5755 no . 2_675
H16 C1 3.5175 no . 2_666
H16 C11 3.5460 no . 2_665
H16 H1A 2.8456 no . 2_666
H16 H1B 3.4817 no . 1_565
H16 H2C 3.0739 no . 2_675
H16 H10 3.1609 no . 1_665
H16 H11 2.7041 no . 2_665
H17 As1 3.3273 no . 2_666
H17 As2 3.4740 no . 1_655
H17 C3 3.0194 no . 1_655
H17 C4 2.7414 no . 1_655
H17 C6 3.3897 no . 2_666
H17 C7 3.3624 no . 1_655
H17 H4 2.8430 no . 1_655
H17 H6 3.0538 no . 2_666
H17 H8 3.5468 no . 1_655
H17 H11 3.3088 no . 2_665
H17 H12 3.1801 no . 2_665
H18 C8 3.2771 no . 1_655
H18 C9 3.4863 no . 1_655
H18 H2A 3.4465 no . 2_665
H18 H4 3.5870 no . 2_665
H18 H6 3.2940 no . 2_666
H18 H8 3.4116 no . 1_655
H18 H12 3.4921 no . 2_665
####################################################################### 
# 
# 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_CuI-2a
_database_code_depnum_ccdc_archive 'CCDC 1058096'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H54 As6 Cu2 I2'
_chemical_formula_moiety         'C54 H54 As6 Cu2 I2'
_chemical_formula_weight         1533.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.9707(4)
_cell_length_b                   12.1624(2)
_cell_length_c                   22.9851(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.7162(7)
_cell_angle_gamma                90.0000
_cell_volume                     5684.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35532
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960.00
_exptl_absorpt_coefficient_mu    5.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_T_max  0.426

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            55264
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13001
_reflns_number_gt                9478
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0575
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13001
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0244P)²+4.2125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.80796(2) 0.44292(2) 0.08849(2) 0.06228(9) Uani 1 4 d . . .
I2 I 0.68084(2) -0.23132(2) 0.25083(2) 0.05417(8) Uani 1 4 d . . .
As1 As 0.66889(2) 0.21650(3) 0.04507(2) 0.03849(9) Uani 1 4 d . . .
As2 As 0.62446(2) -0.01124(3) 0.10611(2) 0.03593(9) Uani 1 4 d . . .
As3 As 0.85903(2) 0.13565(3) 0.15216(2) 0.04077(9) Uani 1 4 d . . .
As4 As 0.81297(2) -0.10663(3) 0.20066(2) 0.03706(9) Uani 1 4 d . . .
As5 As 0.76673(2) 0.32014(3) 0.22732(2) 0.04006(9) Uani 1 4 d . . .
As6 As 0.74078(2) 0.08064(3) 0.29246(2) 0.03678(9) Uani 1 4 d . . .
Cu1 Cu 0.77486(2) 0.26835(3) 0.13073(2) 0.04005(11) Uani 1 4 d . . .
Cu2 Cu 0.71650(2) -0.05867(3) 0.20966(2) 0.03604(10) Uani 1 4 d . . .
C1 C 0.6325(2) 0.3047(4) -0.0349(2) 0.0623(12) Uani 1 4 d . . .
C2 C 0.54645(18) -0.1012(3) 0.0824(2) 0.0558(11) Uani 1 4 d . . .
C3 C 0.65262(16) 0.0726(3) 0.00642(18) 0.0411(8) Uani 1 4 d . . .
C4 C 0.63686(16) -0.0184(3) 0.02806(17) 0.0375(8) Uani 1 4 d . . .
C5 C 0.58647(16) 0.1335(3) 0.09656(17) 0.0381(8) Uani 1 4 d . . .
C6 C 0.60191(16) 0.2242(3) 0.07448(17) 0.0378(8) Uani 1 4 d . . .
C7 C 0.63690(17) -0.1268(3) -0.00098(19) 0.0438(9) Uani 1 4 d . . .
C8 C 0.6189(2) -0.1377(4) -0.0674(2) 0.0640(12) Uani 1 4 d . . .
C9 C 0.6290(3) -0.2358(5) -0.0924(3) 0.0872(17) Uani 1 4 d . . .
C10 C 0.6561(3) -0.3239(5) -0.0515(4) 0.0902(19) Uani 1 4 d . . .
C11 C 0.6714(2) -0.3167(4) 0.0135(3) 0.0729(14) Uani 1 4 d . . .
C12 C 0.66102(18) -0.2201(3) 0.0385(2) 0.0541(10) Uani 1 4 d . . .
C13 C 0.57753(16) 0.3356(3) 0.07939(17) 0.0394(8) Uani 1 4 d . . .
C14 C 0.51699(19) 0.3492(4) 0.0779(2) 0.0575(11) Uani 1 4 d . . .
C15 C 0.4975(2) 0.4511(4) 0.0880(3) 0.0756(15) Uani 1 4 d . . .
C16 C 0.5372(2) 0.5416(4) 0.0992(3) 0.0692(13) Uani 1 4 d . . .
C17 C 0.5964(2) 0.5293(3) 0.1001(2) 0.0567(11) Uani 1 4 d . . .
C18 C 0.61612(19) 0.4279(3) 0.0891(2) 0.0506(10) Uani 1 4 d . . .
C19 C 0.9340(2) 0.1854(4) 0.1412(3) 0.0675(13) Uani 1 4 d . . .
C20 C 0.8435(2) -0.2586(3) 0.2154(2) 0.0645(12) Uani 1 4 d . . .
C21 C 0.90571(17) 0.0673(3) 0.23697(19) 0.0428(9) Uani 1 4 d . . .
C22 C 0.89055(16) -0.0235(3) 0.25879(18) 0.0395(8) Uani 1 4 d . . .
C23 C 0.81074(16) -0.0820(3) 0.11753(19) 0.0419(9) Uani 1 4 d . . .
C24 C 0.82545(16) 0.0088(3) 0.09466(18) 0.0401(8) Uani 1 4 d . . .
C25 C 0.92650(18) -0.0608(3) 0.32820(19) 0.0453(9) Uani 1 4 d . . .
C26 C 0.99335(19) -0.0415(4) 0.3658(2) 0.0576(11) Uani 1 4 d . . .
C27 C 1.0256(2) -0.0713(4) 0.4306(3) 0.0747(15) Uani 1 4 d . . .
C28 C 0.9923(3) -0.1207(5) 0.4598(3) 0.0845(17) Uani 1 4 d . . .
C29 C 0.9262(3) -0.1445(4) 0.4231(2) 0.0773(15) Uani 1 4 d . . .
C30 C 0.8939(2) -0.1143(4) 0.3578(2) 0.0606(11) Uani 1 4 d . . .
C31 C 0.80755(18) 0.0231(3) 0.0243(2) 0.0480(10) Uani 1 4 d . . .
C32 C 0.7955(2) -0.0673(4) -0.0167(2) 0.0641(12) Uani 1 4 d . . .
C33 C 0.7692(3) -0.0553(5) -0.0843(3) 0.0902(17) Uani 1 4 d . . .
C34 C 0.7556(3) 0.0479(6) -0.1109(3) 0.102(2) Uani 1 4 d . . .
C35 C 0.7690(3) 0.1383(5) -0.0722(3) 0.0911(19) Uani 1 4 d . . .
C36 C 0.7952(2) 0.1258(4) -0.0049(2) 0.0637(12) Uani 1 4 d . . .
C37 C 0.7792(2) 0.4777(3) 0.2444(2) 0.0612(12) Uani 1 4 d . . .
C38 C 0.7423(2) 0.0283(4) 0.3732(2) 0.0598(11) Uani 1 4 d . . .
C39 C 0.69039(17) 0.2928(3) 0.24002(18) 0.0410(8) Uani 1 4 d . . .
C40 C 0.67788(17) 0.2025(3) 0.26518(17) 0.0394(8) Uani 1 4 d . . .
C41 C 0.82171(17) 0.1629(3) 0.33085(18) 0.0427(9) Uani 1 4 d . . .
C42 C 0.83409(18) 0.2559(3) 0.3085(2) 0.0435(9) Uani 1 4 d . . .
C43 C 0.61555(18) 0.1851(3) 0.26832(19) 0.0464(9) Uani 1 4 d . . .
C44 C 0.5833(2) 0.2722(4) 0.2795(3) 0.0720(14) Uani 1 4 d . . .
C45 C 0.5233(3) 0.2538(5) 0.2801(3) 0.095(2) Uani 1 4 d . . .
C46 C 0.4969(3) 0.1519(6) 0.2711(3) 0.0937(19) Uani 1 4 d . . .
C47 C 0.5282(3) 0.0675(5) 0.2612(3) 0.0925(18) Uani 1 4 d . . .
C48 C 0.5873(2) 0.0819(4) 0.2598(3) 0.0681(13) Uani 1 4 d . . .
C49 C 0.89867(19) 0.3116(3) 0.3409(2) 0.0560(11) Uani 1 4 d . . .
C50 C 0.9296(2) 0.3265(4) 0.4081(3) 0.0860(17) Uani 1 4 d . . .
C51 C 0.9914(3) 0.3751(6) 0.4390(4) 0.133(3) Uani 1 4 d . . .
C52 C 1.0218(3) 0.4066(7) 0.4037(5) 0.146(4) Uani 1 4 d . . .
C53 C 0.9923(3) 0.3941(5) 0.3367(5) 0.119(3) Uani 1 4 d . . .
C54 C 0.9298(2) 0.3484(4) 0.3053(3) 0.0808(16) Uani 1 4 d . . .
H1A H 0.58686 0.28699 -0.06115 0.0747 Uiso 1 4 calc R . .
H1B H 0.65591 0.28917 -0.05937 0.0747 Uiso 1 4 calc R . .
H1C H 0.63687 0.38127 -0.02357 0.0747 Uiso 1 4 calc R . .
H2A H 0.50814 -0.06122 0.05241 0.0669 Uiso 1 4 calc R . .
H2B H 0.54276 -0.11887 0.12125 0.0669 Uiso 1 4 calc R . .
H2C H 0.55002 -0.16776 0.06185 0.0669 Uiso 1 4 calc R . .
H3 H 0.65619 0.06555 -0.03209 0.0493 Uiso 1 4 calc R . .
H5 H 0.55341 0.14063 0.10889 0.0458 Uiso 1 4 calc R . .
H8 H 0.59973 -0.07845 -0.09547 0.0768 Uiso 1 4 calc R . .
H9 H 0.6173 -0.24154 -0.13683 0.1047 Uiso 1 4 calc R . .
H10 H 0.66416 -0.38874 -0.06796 0.1083 Uiso 1 4 calc R . .
H11 H 0.68888 -0.37735 0.04078 0.0875 Uiso 1 4 calc R . .
H12 H 0.67021 -0.21692 0.08238 0.0649 Uiso 1 4 calc R . .
H14 H 0.48937 0.28891 0.06997 0.0690 Uiso 1 4 calc R . .
H15 H 0.45685 0.45903 0.0873 0.0907 Uiso 1 4 calc R . .
H16 H 0.52368 0.61028 0.10607 0.0830 Uiso 1 4 calc R . .
H17 H 0.62384 0.58991 0.10812 0.0680 Uiso 1 4 calc R . .
H18 H 0.65604 0.42133 0.08823 0.0608 Uiso 1 4 calc R . .
H19A H 0.96032 0.12325 0.14245 0.0810 Uiso 1 4 calc R . .
H19B H 0.96007 0.23523 0.17611 0.0810 Uiso 1 4 calc R . .
H19C H 0.91861 0.22229 0.09975 0.0810 Uiso 1 4 calc R . .
H20A H 0.88555 -0.26302 0.21617 0.0774 Uiso 1 4 calc R . .
H20B H 0.81249 -0.30404 0.18063 0.0774 Uiso 1 4 calc R . .
H20C H 0.84741 -0.28363 0.2567 0.0774 Uiso 1 4 calc R . .
H21 H 0.944 0.10266 0.26658 0.0514 Uiso 1 4 calc R . .
H23 H 0.79753 -0.14181 0.08903 0.0503 Uiso 1 4 calc R . .
H26 H 1.01659 -0.00776 0.34669 0.0691 Uiso 1 4 calc R . .
H27 H 1.07042 -0.0578 0.45504 0.0897 Uiso 1 4 calc R . .
H28 H 1.0141 -0.13821 0.50424 0.1014 Uiso 1 4 calc R . .
H29 H 0.90375 -0.18066 0.44226 0.0927 Uiso 1 4 calc R . .
H30 H 0.84937 -0.13001 0.33312 0.0727 Uiso 1 4 calc R . .
H32 H 0.80536 -0.13736 0.0016 0.0770 Uiso 1 4 calc R . .
H33 H 0.76095 -0.11663 -0.11114 0.1083 Uiso 1 4 calc R . .
H34 H 0.73686 0.05631 -0.15629 0.1225 Uiso 1 4 calc R . .
H35 H 0.7606 0.20817 -0.09076 0.1093 Uiso 1 4 calc R . .
H36 H 0.80479 0.18813 0.02138 0.0765 Uiso 1 4 calc R . .
H37A H 0.78242 0.4933 0.28674 0.0735 Uiso 1 4 calc R . .
H37B H 0.74243 0.51672 0.21118 0.0735 Uiso 1 4 calc R . .
H37C H 0.81884 0.5006 0.24369 0.0735 Uiso 1 4 calc R . .
H38A H 0.74299 0.09004 0.39957 0.0718 Uiso 1 4 calc R . .
H38B H 0.78089 -0.0157 0.39726 0.0718 Uiso 1 4 calc R . .
H38C H 0.70381 -0.0152 0.36268 0.0718 Uiso 1 4 calc R . .
H39 H 0.65913 0.34847 0.2272 0.0492 Uiso 1 4 calc R . .
H41 H 0.85572 0.13437 0.36911 0.0512 Uiso 1 4 calc R . .
H44 H 0.60124 0.3425 0.28654 0.0864 Uiso 1 4 calc R . .
H45 H 0.50126 0.31263 0.28676 0.1141 Uiso 1 4 calc R . .
H46 H 0.4572 0.14086 0.27181 0.1124 Uiso 1 4 calc R . .
H47 H 0.51001 -0.00249 0.25514 0.1110 Uiso 1 4 calc R . .
H48 H 0.60829 0.02159 0.25304 0.0817 Uiso 1 4 calc R . .
H50 H 0.90916 0.30397 0.43271 0.1032 Uiso 1 4 calc R . .
H51 H 1.01183 0.38611 0.48419 0.1599 Uiso 1 4 calc R . .
H52 H 1.06367 0.43731 0.42523 0.1758 Uiso 1 4 calc R . .
H53 H 1.01373 0.41585 0.3128 0.1432 Uiso 1 4 calc R . .
H54 H 0.90853 0.3423 0.25975 0.0970 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 Cu1 2.5914(6) yes . .
I2 Cu2 2.5878(6) yes . .
As1 Cu1 2.3961(5) yes . .
As1 C1 1.949(4) yes . .
As1 C3 1.920(4) yes . .
As1 C6 1.949(5) yes . .
As2 Cu2 2.4056(5) yes . .
As2 C2 1.948(4) yes . .
As2 C4 1.945(4) yes . .
As2 C5 1.932(3) yes . .
As3 Cu1 2.3874(6) yes . .
As3 C19 1.949(6) yes . .
As3 C21 1.923(4) yes . .
As3 C24 1.942(4) yes . .
As4 Cu2 2.3917(7) yes . .
As4 C20 1.950(4) yes . .
As4 C22 1.941(3) yes . .
As4 C23 1.911(5) yes . .
As5 Cu1 2.3971(7) yes . .
As5 C37 1.950(4) yes . .
As5 C39 1.936(5) yes . .
As5 C42 1.950(3) yes . .
As6 Cu2 2.4117(6) yes . .
As6 C38 1.947(5) yes . .
As6 C40 1.958(4) yes . .
As6 C41 1.926(3) yes . .
C3 C4 1.330(5) yes . .
C4 C7 1.478(5) yes . .
C5 C6 1.329(5) yes . .
C6 C13 1.490(5) yes . .
C7 C8 1.389(7) yes . .
C7 C12 1.396(5) yes . .
C8 C9 1.390(8) yes . .
C9 C10 1.369(8) yes . .
C10 C11 1.368(11) yes . .
C11 C12 1.378(7) yes . .
C13 C14 1.385(6) yes . .
C13 C18 1.383(5) yes . .
C14 C15 1.375(7) yes . .
C15 C16 1.375(7) yes . .
C16 C17 1.360(8) yes . .
C17 C18 1.377(6) yes . .
C21 C22 1.324(6) yes . .
C22 C25 1.486(5) yes . .
C23 C24 1.333(6) yes . .
C24 C31 1.482(6) yes . .
C25 C26 1.388(5) yes . .
C25 C30 1.385(7) yes . .
C26 C27 1.368(7) yes . .
C27 C28 1.368(10) yes . .
C28 C29 1.381(8) yes . .
C29 C30 1.381(7) yes . .
C31 C32 1.389(6) yes . .
C31 C36 1.384(6) yes . .
C32 C33 1.389(7) yes . .
C33 C34 1.367(10) yes . .
C34 C35 1.357(10) yes . .
C35 C36 1.382(8) yes . .
C39 C40 1.333(6) yes . .
C40 C43 1.482(6) yes . .
C41 C42 1.326(6) yes . .
C42 C49 1.479(5) yes . .
C43 C44 1.384(7) yes . .
C43 C48 1.384(6) yes . .
C44 C45 1.402(9) yes . .
C45 C46 1.352(9) yes . .
C46 C47 1.332(10) yes . .
C47 C48 1.384(9) yes . .
C49 C50 1.379(7) yes . .
C49 C54 1.388(9) yes . .
C50 C51 1.389(8) yes . .
C51 C52 1.349(15) yes . .
C52 C53 1.373(14) yes . .
C53 C54 1.388(8) yes . .
C1 H1A 0.960 no . .
C1 H1B 0.960 no . .
C1 H1C 0.960 no . .
C2 H2A 0.960 no . .
C2 H2B 0.960 no . .
C2 H2C 0.960 no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C21 H21 0.930 no . .
C23 H23 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C30 H30 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C37 H37A 0.960 no . .
C37 H37B 0.960 no . .
C37 H37C 0.960 no . .
C38 H38A 0.960 no . .
C38 H38B 0.960 no . .
C38 H38C 0.960 no . .
C39 H39 0.930 no . .
C41 H41 0.930 no . .
C44 H44 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C50 H50 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu1 As1 C1 117.14(13) yes . . .
Cu1 As1 C3 121.67(9) yes . . .
Cu1 As1 C6 111.50(9) yes . . .
C1 As1 C3 99.18(17) yes . . .
C1 As1 C6 103.85(19) yes . . .
C3 As1 C6 100.89(17) yes . . .
Cu2 As2 C2 114.39(12) yes . . .
Cu2 As2 C4 117.62(9) yes . . .
Cu2 As2 C5 118.28(9) yes . . .
C2 As2 C4 103.12(18) yes . . .
C2 As2 C5 99.89(16) yes . . .
C4 As2 C5 100.85(16) yes . . .
Cu1 As3 C19 116.29(13) yes . . .
Cu1 As3 C21 121.18(14) yes . . .
Cu1 As3 C24 111.67(10) yes . . .
C19 As3 C21 98.94(19) yes . . .
C19 As3 C24 104.7(2) yes . . .
C21 As3 C24 101.79(15) yes . . .
Cu2 As4 C20 119.26(18) yes . . .
Cu2 As4 C22 113.84(13) yes . . .
Cu2 As4 C23 116.95(10) yes . . .
C20 As4 C22 103.51(15) yes . . .
C20 As4 C23 99.4(2) yes . . .
C22 As4 C23 101.28(17) yes . . .
Cu1 As5 C37 112.16(18) yes . . .
Cu1 As5 C39 124.10(11) yes . . .
Cu1 As5 C42 114.35(15) yes . . .
C37 As5 C39 101.4(2) yes . . .
C37 As5 C42 102.96(16) yes . . .
C39 As5 C42 99.08(18) yes . . .
Cu2 As6 C38 114.69(13) yes . . .
Cu2 As6 C40 114.44(10) yes . . .
Cu2 As6 C41 123.10(14) yes . . .
C38 As6 C40 103.7(2) yes . . .
C38 As6 C41 98.48(18) yes . . .
C40 As6 C41 99.48(15) yes . . .
I1 Cu1 As1 105.708(19) yes . . .
I1 Cu1 As3 106.30(2) yes . . .
I1 Cu1 As5 107.129(19) yes . . .
As1 Cu1 As3 114.04(2) yes . . .
As1 Cu1 As5 110.07(3) yes . . .
As3 Cu1 As5 113.02(2) yes . . .
I2 Cu2 As2 105.925(19) yes . . .
I2 Cu2 As4 107.297(19) yes . . .
I2 Cu2 As6 106.13(2) yes . . .
As2 Cu2 As4 113.34(3) yes . . .
As2 Cu2 As6 112.74(2) yes . . .
As4 Cu2 As6 110.86(2) yes . . .
As1 C3 C4 127.9(3) yes . . .
As2 C4 C3 119.3(3) yes . . .
As2 C4 C7 119.2(3) yes . . .
C3 C4 C7 121.0(4) yes . . .
As2 C5 C6 127.8(3) yes . . .
As1 C6 C5 119.1(3) yes . . .
As1 C6 C13 117.0(3) yes . . .
C5 C6 C13 123.3(4) yes . . .
C4 C7 C8 121.2(4) yes . . .
C4 C7 C12 121.0(4) yes . . .
C8 C7 C12 117.6(4) yes . . .
C7 C8 C9 120.9(4) yes . . .
C8 C9 C10 119.9(6) yes . . .
C9 C10 C11 120.2(6) yes . . .
C10 C11 C12 120.2(5) yes . . .
C7 C12 C11 121.0(5) yes . . .
C6 C13 C14 121.0(3) yes . . .
C6 C13 C18 121.0(4) yes . . .
C14 C13 C18 117.9(4) yes . . .
C13 C14 C15 120.4(4) yes . . .
C14 C15 C16 120.8(5) yes . . .
C15 C16 C17 119.2(5) yes . . .
C16 C17 C18 120.4(4) yes . . .
C13 C18 C17 121.1(4) yes . . .
As3 C21 C22 128.6(2) yes . . .
As4 C22 C21 119.5(2) yes . . .
As4 C22 C25 117.0(3) yes . . .
C21 C22 C25 123.3(3) yes . . .
As4 C23 C24 129.1(3) yes . . .
As3 C24 C23 118.9(3) yes . . .
As3 C24 C31 118.1(3) yes . . .
C23 C24 C31 122.3(3) yes . . .
C22 C25 C26 121.2(4) yes . . .
C22 C25 C30 120.9(3) yes . . .
C26 C25 C30 117.9(4) yes . . .
C25 C26 C27 121.0(5) yes . . .
C26 C27 C28 120.4(4) yes . . .
C27 C28 C29 120.0(5) yes . . .
C28 C29 C30 119.4(6) yes . . .
C25 C30 C29 121.3(4) yes . . .
C24 C31 C32 120.9(4) yes . . .
C24 C31 C36 121.7(4) yes . . .
C32 C31 C36 117.0(4) yes . . .
C31 C32 C33 121.4(5) yes . . .
C32 C33 C34 119.2(6) yes . . .
C33 C34 C35 121.0(6) yes . . .
C34 C35 C36 119.6(6) yes . . .
C31 C36 C35 121.8(5) yes . . .
As5 C39 C40 126.9(3) yes . . .
As6 C40 C39 119.1(3) yes . . .
As6 C40 C43 117.5(3) yes . . .
C39 C40 C43 123.1(3) yes . . .
As6 C41 C42 126.9(2) yes . . .
As5 C42 C41 119.6(2) yes . . .
As5 C42 C49 117.5(3) yes . . .
C41 C42 C49 122.8(3) yes . . .
C40 C43 C44 120.9(4) yes . . .
C40 C43 C48 121.5(4) yes . . .
C44 C43 C48 117.6(5) yes . . .
C43 C44 C45 119.5(5) yes . . .
C44 C45 C46 121.2(6) yes . . .
C45 C46 C47 119.6(7) yes . . .
C46 C47 C48 121.3(6) yes . . .
C43 C48 C47 120.8(5) yes . . .
C42 C49 C50 119.8(5) yes . . .
C42 C49 C54 121.5(4) yes . . .
C50 C49 C54 118.6(4) yes . . .
C49 C50 C51 120.0(6) yes . . .
C50 C51 C52 120.3(7) yes . . .
C51 C52 C53 121.3(7) yes . . .
C52 C53 C54 118.7(9) yes . . .
C49 C54 C53 121.0(7) yes . . .
As1 C1 H1A 109.469 no . . .
As1 C1 H1B 109.469 no . . .
As1 C1 H1C 109.467 no . . .
H1A C1 H1B 109.471 no . . .
H1A C1 H1C 109.470 no . . .
H1B C1 H1C 109.481 no . . .
As2 C2 H2A 109.470 no . . .
As2 C2 H2B 109.470 no . . .
As2 C2 H2C 109.468 no . . .
H2A C2 H2B 109.477 no . . .
H2A C2 H2C 109.469 no . . .
H2B C2 H2C 109.475 no . . .
As1 C3 H3 116.075 no . . .
C4 C3 H3 116.072 no . . .
As2 C5 H5 116.100 no . . .
C6 C5 H5 116.107 no . . .
C7 C8 H8 119.536 no . . .
C9 C8 H8 119.533 no . . .
C8 C9 H9 120.068 no . . .
C10 C9 H9 120.080 no . . .
C9 C10 H10 119.883 no . . .
C11 C10 H10 119.892 no . . .
C10 C11 H11 119.876 no . . .
C12 C11 H11 119.890 no . . .
C7 C12 H12 119.503 no . . .
C11 C12 H12 119.504 no . . .
C13 C14 H14 119.782 no . . .
C15 C14 H14 119.801 no . . .
C14 C15 H15 119.576 no . . .
C16 C15 H15 119.584 no . . .
C15 C16 H16 120.392 no . . .
C17 C16 H16 120.396 no . . .
C16 C17 H17 119.784 no . . .
C18 C17 H17 119.772 no . . .
C13 C18 H18 119.448 no . . .
C17 C18 H18 119.444 no . . .
As3 C19 H19A 109.479 no . . .
As3 C19 H19B 109.469 no . . .
As3 C19 H19C 109.471 no . . .
H19A C19 H19B 109.467 no . . .
H19A C19 H19C 109.468 no . . .
H19B C19 H19C 109.473 no . . .
As4 C20 H20A 109.476 no . . .
As4 C20 H20B 109.473 no . . .
As4 C20 H20C 109.462 no . . .
H20A C20 H20B 109.476 no . . .
H20A C20 H20C 109.473 no . . .
H20B C20 H20C 109.466 no . . .
As3 C21 H21 115.702 no . . .
C22 C21 H21 115.726 no . . .
As4 C23 H23 115.467 no . . .
C24 C23 H23 115.461 no . . .
C25 C26 H26 119.495 no . . .
C27 C26 H26 119.507 no . . .
C26 C27 H27 119.789 no . . .
C28 C27 H27 119.775 no . . .
C27 C28 H28 120.017 no . . .
C29 C28 H28 120.024 no . . .
C28 C29 H29 120.313 no . . .
C30 C29 H29 120.326 no . . .
C25 C30 H30 119.372 no . . .
C29 C30 H30 119.362 no . . .
C31 C32 H32 119.307 no . . .
C33 C32 H32 119.302 no . . .
C32 C33 H33 120.408 no . . .
C34 C33 H33 120.402 no . . .
C33 C34 H34 119.510 no . . .
C35 C34 H34 119.517 no . . .
C34 C35 H35 120.216 no . . .
C36 C35 H35 120.227 no . . .
C31 C36 H36 119.109 no . . .
C35 C36 H36 119.100 no . . .
As5 C37 H37A 109.470 no . . .
As5 C37 H37B 109.468 no . . .
As5 C37 H37C 109.475 no . . .
H37A C37 H37B 109.464 no . . .
H37A C37 H37C 109.469 no . . .
H37B C37 H37C 109.481 no . . .
As6 C38 H38A 109.475 no . . .
As6 C38 H38B 109.466 no . . .
As6 C38 H38C 109.471 no . . .
H38A C38 H38B 109.469 no . . .
H38A C38 H38C 109.468 no . . .
H38B C38 H38C 109.478 no . . .
As5 C39 H39 116.546 no . . .
C40 C39 H39 116.555 no . . .
As6 C41 H41 116.540 no . . .
C42 C41 H41 116.541 no . . .
C43 C44 H44 120.237 no . . .
C45 C44 H44 120.237 no . . .
C44 C45 H45 119.409 no . . .
C46 C45 H45 119.415 no . . .
C45 C46 H46 120.227 no . . .
C47 C46 H46 120.214 no . . .
C46 C47 H47 119.367 no . . .
C48 C47 H47 119.361 no . . .
C43 C48 H48 119.589 no . . .
C47 C48 H48 119.607 no . . .
C49 C50 H50 119.985 no . . .
C51 C50 H50 119.969 no . . .
C50 C51 H51 119.834 no . . .
C52 C51 H51 119.819 no . . .
C51 C52 H52 119.367 no . . .
C53 C52 H52 119.371 no . . .
C52 C53 H53 120.670 no . . .
C54 C53 H53 120.680 no . . .
C49 C54 H54 119.505 no . . .
C53 C54 H54 119.497 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 Cu1 I1 2.32(18) no . . . .
C1 As1 Cu1 As3 -114.07(18) no . . . .
C1 As1 Cu1 As5 117.70(18) no . . . .
Cu1 As1 C3 C4 84.8(3) no . . . .
C3 As1 Cu1 I1 124.12(16) no . . . .
C3 As1 Cu1 As3 7.72(17) no . . . .
C3 As1 Cu1 As5 -120.51(16) no . . . .
Cu1 As1 C6 C5 -95.3(2) no . . . .
Cu1 As1 C6 C13 76.44(18) no . . . .
C6 As1 Cu1 I1 -117.09(11) no . . . .
C6 As1 Cu1 As3 126.51(11) no . . . .
C6 As1 Cu1 As5 -1.72(11) no . . . .
C1 As1 C3 C4 -145.3(3) no . . . .
C1 As1 C6 C5 137.6(2) no . . . .
C1 As1 C6 C13 -50.6(2) no . . . .
C3 As1 C6 C5 35.2(2) no . . . .
C3 As1 C6 C13 -152.99(19) no . . . .
C6 As1 C3 C4 -39.1(3) no . . . .
C2 As2 Cu2 I2 4.68(16) no . . . .
C2 As2 Cu2 As4 122.06(16) no . . . .
C2 As2 Cu2 As6 -110.97(16) no . . . .
Cu2 As2 C4 C3 -95.6(2) no . . . .
Cu2 As2 C4 C7 76.7(2) no . . . .
C4 As2 Cu2 I2 -116.55(12) no . . . .
C4 As2 Cu2 As4 0.83(12) no . . . .
C4 As2 Cu2 As6 127.80(11) no . . . .
Cu2 As2 C5 C6 91.5(3) no . . . .
C5 As2 Cu2 I2 121.94(15) no . . . .
C5 As2 Cu2 As4 -120.68(15) no . . . .
C5 As2 Cu2 As6 6.29(15) no . . . .
C2 As2 C4 C3 137.5(2) no . . . .
C2 As2 C4 C7 -50.2(2) no . . . .
C2 As2 C5 C6 -143.7(3) no . . . .
C4 As2 C5 C6 -38.2(3) no . . . .
C5 As2 C4 C3 34.5(2) no . . . .
C5 As2 C4 C7 -153.17(19) no . . . .
C19 As3 Cu1 I1 4.51(17) no . . . .
C19 As3 Cu1 As1 120.56(17) no . . . .
C19 As3 Cu1 As5 -112.72(17) no . . . .
Cu1 As3 C21 C22 89.0(4) no . . . .
C21 As3 Cu1 I1 124.61(12) no . . . .
C21 As3 Cu1 As1 -119.34(13) no . . . .
C21 As3 Cu1 As5 7.38(13) no . . . .
Cu1 As3 C24 C23 -99.5(2) no . . . .
Cu1 As3 C24 C31 71.1(3) no . . . .
C24 As3 Cu1 I1 -115.57(14) no . . . .
C24 As3 Cu1 As1 0.49(15) no . . . .
C24 As3 Cu1 As5 127.20(14) no . . . .
C19 As3 C21 C22 -142.7(4) no . . . .
C19 As3 C24 C23 133.9(3) no . . . .
C19 As3 C24 C31 -55.5(3) no . . . .
C21 As3 C24 C23 31.2(3) no . . . .
C21 As3 C24 C31 -158.2(2) no . . . .
C24 As3 C21 C22 -35.5(4) no . . . .
C20 As4 Cu2 I2 5.72(15) no . . . .
C20 As4 Cu2 As2 -110.85(15) no . . . .
C20 As4 Cu2 As6 121.20(15) no . . . .
Cu2 As4 C22 C21 -93.4(3) no . . . .
Cu2 As4 C22 C25 81.0(2) no . . . .
C22 As4 Cu2 I2 -116.98(12) no . . . .
C22 As4 Cu2 As2 126.44(12) no . . . .
C22 As4 Cu2 As6 -1.51(12) no . . . .
Cu2 As4 C23 C24 86.8(3) no . . . .
C23 As4 Cu2 I2 125.32(12) no . . . .
C23 As4 Cu2 As2 8.75(12) no . . . .
C23 As4 Cu2 As6 -119.20(12) no . . . .
C20 As4 C22 C21 135.6(3) no . . . .
C20 As4 C22 C25 -49.9(3) no . . . .
C20 As4 C23 C24 -143.5(3) no . . . .
C22 As4 C23 C24 -37.5(3) no . . . .
C23 As4 C22 C21 33.0(3) no . . . .
C23 As4 C22 C25 -152.6(3) no . . . .
C37 As5 Cu1 I1 4.83(14) no . . . .
C37 As5 Cu1 As1 -109.64(14) no . . . .
C37 As5 Cu1 As3 121.57(14) no . . . .
Cu1 As5 C39 C40 87.8(3) no . . . .
C39 As5 Cu1 I1 127.03(13) no . . . .
C39 As5 Cu1 As1 12.56(13) no . . . .
C39 As5 Cu1 As3 -116.23(13) no . . . .
Cu1 As5 C42 C41 -93.9(3) no . . . .
Cu1 As5 C42 C49 83.2(3) no . . . .
C42 As5 Cu1 I1 -111.93(12) no . . . .
C42 As5 Cu1 As1 133.60(12) no . . . .
C42 As5 Cu1 As3 4.81(13) no . . . .
C37 As5 C39 C40 -145.3(3) no . . . .
C37 As5 C42 C41 144.2(4) no . . . .
C37 As5 C42 C49 -38.8(4) no . . . .
C39 As5 C42 C41 40.2(4) no . . . .
C39 As5 C42 C49 -142.8(3) no . . . .
C42 As5 C39 C40 -40.0(3) no . . . .
C38 As6 Cu2 I2 9.26(15) no . . . .
C38 As6 Cu2 As2 124.78(15) no . . . .
C38 As6 Cu2 As4 -106.94(15) no . . . .
Cu2 As6 C40 C39 -93.8(2) no . . . .
Cu2 As6 C40 C43 80.9(2) no . . . .
C40 As6 Cu2 I2 -110.37(15) no . . . .
C40 As6 Cu2 As2 5.16(15) no . . . .
C40 As6 Cu2 As4 133.43(15) no . . . .
Cu2 As6 C41 C42 88.2(3) no . . . .
C41 As6 Cu2 I2 128.82(13) no . . . .
C41 As6 Cu2 As2 -115.66(13) no . . . .
C41 As6 Cu2 As4 12.62(13) no . . . .
C38 As6 C40 C39 140.6(2) no . . . .
C38 As6 C40 C43 -44.7(3) no . . . .
C38 As6 C41 C42 -144.9(4) no . . . .
C40 As6 C41 C42 -39.4(4) no . . . .
C41 As6 C40 C39 39.4(3) no . . . .
C41 As6 C40 C43 -145.9(2) no . . . .
As1 C3 C4 As2 2.6(4) no . . . .
As1 C3 C4 C7 -169.54(19) no . . . .
As2 C4 C7 C8 153.5(3) no . . . .
As2 C4 C7 C12 -32.7(4) no . . . .
C3 C4 C7 C8 -34.4(5) no . . . .
C3 C4 C7 C12 139.5(3) no . . . .
As2 C5 C6 As1 1.7(4) no . . . .
As2 C5 C6 C13 -169.51(18) no . . . .
As1 C6 C13 C14 158.1(2) no . . . .
As1 C6 C13 C18 -25.4(4) no . . . .
C5 C6 C13 C14 -30.5(4) no . . . .
C5 C6 C13 C18 146.0(3) no . . . .
C4 C7 C8 C9 169.5(4) no . . . .
C4 C7 C12 C11 -169.0(3) no . . . .
C8 C7 C12 C11 5.1(6) no . . . .
C12 C7 C8 C9 -4.5(6) no . . . .
C7 C8 C9 C10 1.0(8) no . . . .
C8 C9 C10 C11 2.1(9) no . . . .
C9 C10 C11 C12 -1.5(9) no . . . .
C10 C11 C12 C7 -2.2(7) no . . . .
C6 C13 C14 C15 174.5(3) no . . . .
C6 C13 C18 C17 -173.6(3) no . . . .
C14 C13 C18 C17 3.0(6) no . . . .
C18 C13 C14 C15 -2.1(6) no . . . .
C13 C14 C15 C16 0.6(7) no . . . .
C14 C15 C16 C17 0.1(8) no . . . .
C15 C16 C17 C18 0.8(7) no . . . .
C16 C17 C18 C13 -2.4(6) no . . . .
As3 C21 C22 As4 1.6(6) no . . . .
As3 C21 C22 C25 -172.5(3) no . . . .
As4 C22 C25 C26 152.8(3) no . . . .
As4 C22 C25 C30 -28.6(5) no . . . .
C21 C22 C25 C26 -33.0(6) no . . . .
C21 C22 C25 C30 145.7(4) no . . . .
As4 C23 C24 As3 3.9(5) no . . . .
As4 C23 C24 C31 -166.2(2) no . . . .
As3 C24 C31 C32 167.4(2) no . . . .
As3 C24 C31 C36 -19.7(5) no . . . .
C23 C24 C31 C32 -22.3(6) no . . . .
C23 C24 C31 C36 150.6(4) no . . . .
C22 C25 C26 C27 176.8(3) no . . . .
C22 C25 C30 C29 -176.8(3) no . . . .
C26 C25 C30 C29 1.9(6) no . . . .
C30 C25 C26 C27 -1.9(6) no . . . .
C25 C26 C27 C28 -0.2(8) no . . . .
C26 C27 C28 C29 2.4(8) no . . . .
C27 C28 C29 C30 -2.5(8) no . . . .
C28 C29 C30 C25 0.3(8) no . . . .
C24 C31 C32 C33 170.1(4) no . . . .
C24 C31 C36 C35 -170.1(4) no . . . .
C32 C31 C36 C35 3.2(7) no . . . .
C36 C31 C32 C33 -3.1(7) no . . . .
C31 C32 C33 C34 0.8(9) no . . . .
C32 C33 C34 C35 1.7(10) no . . . .
C33 C34 C35 C36 -1.7(11) no . . . .
C34 C35 C36 C31 -0.8(9) no . . . .
As5 C39 C40 As6 -0.7(5) no . . . .
As5 C39 C40 C43 -175.1(2) no . . . .
As6 C40 C43 C44 150.4(2) no . . . .
As6 C40 C43 C48 -30.0(4) no . . . .
C39 C40 C43 C44 -35.1(5) no . . . .
C39 C40 C43 C48 144.5(3) no . . . .
As6 C41 C42 As5 -1.7(6) no . . . .
As6 C41 C42 C49 -178.5(3) no . . . .
As5 C42 C49 C50 136.3(3) no . . . .
As5 C42 C49 C54 -44.7(5) no . . . .
C41 C42 C49 C50 -46.8(6) no . . . .
C41 C42 C49 C54 132.2(5) no . . . .
C40 C43 C44 C45 177.9(3) no . . . .
C40 C43 C48 C47 -178.3(3) no . . . .
C44 C43 C48 C47 1.2(6) no . . . .
C48 C43 C44 C45 -1.6(6) no . . . .
C43 C44 C45 C46 1.2(8) no . . . .
C44 C45 C46 C47 -0.3(9) no . . . .
C45 C46 C47 C48 -0.1(9) no . . . .
C46 C47 C48 C43 -0.3(8) no . . . .
C42 C49 C50 C51 177.6(3) no . . . .
C42 C49 C54 C53 -175.8(3) no . . . .
C50 C49 C54 C53 3.3(7) no . . . .
C54 C49 C50 C51 -1.5(7) no . . . .
C49 C50 C51 C52 -1.0(8) no . . . .
C50 C51 C52 C53 1.7(10) no . . . .
C51 C52 C53 C54 0.2(11) no . . . .
C52 C53 C54 C49 -2.7(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 As2 3.4661(6) no . .
As1 C18 3.201(4) no . .
As2 C12 3.284(5) no . .
As3 As4 3.4846(6) no . .
As3 C36 3.206(5) no . .
As4 C30 3.203(4) no . .
As5 As6 3.4514(6) no . .
As5 C54 3.335(5) no . .
As6 C48 3.245(5) no . .
C1 C13 3.424(7) no . .
C1 C18 3.393(7) no . .
C2 C7 3.434(7) no . .
C2 C12 3.536(7) no . .
C3 C5 3.175(7) no . .
C3 C8 2.965(6) no . .
C3 C31 3.440(6) no . .
C3 C36 3.465(7) no . .
C4 C6 3.359(5) no . .
C5 C14 2.995(6) no . .
C5 C40 3.545(5) no . .
C6 C39 3.480(5) no . .
C7 C10 2.786(8) no . .
C8 C11 2.751(7) no . .
C9 C12 2.752(9) no . .
C12 C23 3.484(5) no . .
C13 C16 2.781(6) no . .
C13 C39 3.424(4) no . .
C14 C17 2.744(6) no . .
C15 C18 2.729(8) no . .
C18 C39 3.484(5) no . .
C19 C31 3.507(5) no . .
C19 C36 3.467(6) no . .
C20 C25 3.398(5) no . .
C20 C30 3.407(7) no . .
C21 C23 3.166(5) no . .
C21 C26 3.005(5) no . .
C22 C24 3.373(5) no . .
C22 C41 3.580(6) no . .
C23 C32 2.944(7) no . .
C25 C28 2.776(6) no . .
C26 C29 2.752(9) no . .
C27 C30 2.741(6) no . .
C31 C34 2.780(8) no . .
C32 C35 2.744(8) no . .
C33 C36 2.743(8) no . .
C37 C49 3.297(5) no . .
C37 C54 3.450(7) no . .
C38 C43 3.376(5) no . .
C38 C48 3.357(5) no . .
C39 C41 3.177(5) no . .
C39 C44 3.002(8) no . .
C40 C42 3.311(6) no . .
C41 C50 3.027(6) no . .
C41 C54 3.600(7) no . .
C43 C46 2.785(8) no . .
C44 C47 2.735(8) no . .
C45 C48 2.717(9) no . .
C49 C52 2.761(8) no . .
C50 C53 2.764(13) no . .
C51 C54 2.739(10) no . .
C10 C15 3.576(8) no . 3_655
C15 C10 3.576(8) no . 3_655
C27 C28 3.595(9) no . 3_756
C28 C27 3.595(9) no . 3_756
C28 C28 3.399(8) no . 3_756
I1 H18 3.4968 no . .
I1 H36 3.4472 no . .
I1 H37C 3.5286 no . .
I2 H2B 3.4662 no . .
I2 H38C 3.5405 no . .
I2 H48 3.5100 no . .
As1 H18 2.7477 no . .
As1 H36 3.4266 no . .
As2 H12 2.8623 no . .
As2 H48 3.5874 no . .
As3 H36 2.7408 no . .
As3 H54 3.3331 no . .
As4 H12 3.4134 no . .
As4 H30 2.7716 no . .
As5 H18 3.2618 no . .
As5 H54 2.9966 no . .
As6 H30 3.3898 no . .
As6 H48 2.8344 no . .
Cu1 H18 3.0636 no . .
Cu1 H36 3.0577 no . .
Cu1 H54 3.2498 no . .
Cu2 H12 3.2404 no . .
Cu2 H30 3.1725 no . .
Cu2 H48 3.2297 no . .
C1 H3 2.9538 no . .
C1 H18 2.9820 no . .
C2 H5 2.9925 no . .
C2 H12 3.1725 no . .
C3 H1A 3.0519 no . .
C3 H1B 3.0561 no . .
C3 H8 2.7725 no . .
C4 H2A 3.2964 no . .
C4 H2C 3.0533 no . .
C4 H8 2.6589 no . .
C4 H12 2.6618 no . .
C5 H2A 2.8598 no . .
C5 H2B 3.3590 no . .
C5 H14 2.7663 no . .
C6 H1A 3.0691 no . .
C6 H1C 3.3254 no . .
C6 H14 2.6579 no . .
C6 H18 2.6515 no . .
C6 H39 3.4704 no . .
C7 H2C 2.9995 no . .
C7 H3 2.5452 no . .
C7 H9 3.2544 no . .
C7 H11 3.2501 no . .
C7 H23 3.2905 no . .
C8 H3 2.6181 no . .
C8 H10 3.2283 no . .
C8 H12 3.2236 no . .
C9 H11 3.2112 no . .
C9 H33 3.5627 no . .
C10 H8 3.2231 no . .
C10 H12 3.2157 no . .
C11 H9 3.2123 no . .
C11 H23 3.3549 no . .
C12 H2C 2.9099 no . .
C12 H8 3.2248 no . .
C12 H10 3.2194 no . .
C12 H23 2.9497 no . .
C13 H1A 3.3874 no . .
C13 H1C 3.2815 no . .
C13 H5 2.5958 no . .
C13 H15 3.2312 no . .
C13 H17 3.2377 no . .
C13 H39 3.0260 no . .
C14 H5 2.6617 no . .
C14 H16 3.2307 no . .
C14 H18 3.2130 no . .
C14 H39 3.4663 no . .
C15 H17 3.2005 no . .
C16 H14 3.2270 no . .
C16 H18 3.2090 no . .
C17 H15 3.1972 no . .
C17 H37B 3.1347 no . .
C17 H39 3.3967 no . .
C18 H1C 2.8991 no . .
C18 H14 3.2149 no . .
C18 H16 3.2176 no . .
C18 H37B 3.1442 no . .
C18 H39 3.0110 no . .
C19 H21 2.9585 no . .
C19 H36 2.9657 no . .
C19 H54 3.5900 no . .
C20 H23 2.9527 no . .
C20 H30 3.0732 no . .
C21 H19A 3.0482 no . .
C21 H19B 3.0516 no . .
C21 H26 2.7759 no . .
C21 H54 3.3813 no . .
C22 H20A 3.0590 no . .
C22 H20C 3.3095 no . .
C22 H26 2.6570 no . .
C22 H30 2.6451 no . .
C22 H41 3.5555 no . .
C23 H12 3.3674 no . .
C23 H20A 3.0521 no . .
C23 H20B 3.0565 no . .
C23 H32 2.6949 no . .
C24 H19A 3.0944 no . .
C24 H19C 3.3316 no . .
C24 H32 2.6518 no . .
C24 H36 2.6596 no . .
C25 H20A 3.3629 no . .
C25 H20C 3.2506 no . .
C25 H21 2.5791 no . .
C25 H27 3.2350 no . .
C25 H29 3.2472 no . .
C25 H41 3.2537 no . .
C26 H21 2.6751 no . .
C26 H28 3.2130 no . .
C26 H30 3.2172 no . .
C27 H29 3.2202 no . .
C28 H26 3.2101 no . .
C28 H30 3.2208 no . .
C29 H27 3.2188 no . .
C29 H38B 3.4798 no . .
C30 H20C 2.9108 no . .
C30 H26 3.2174 no . .
C30 H28 3.2244 no . .
C30 H38B 3.3455 no . .
C30 H41 3.1927 no . .
C31 H3 3.1373 no . .
C31 H19A 3.5082 no . .
C31 H19C 3.3568 no . .
C31 H23 2.5706 no . .
C31 H33 3.2600 no . .
C31 H35 3.2513 no . .
C32 H3 3.4536 no . .
C32 H23 2.5731 no . .
C32 H34 3.2178 no . .
C32 H36 3.2074 no . .
C33 H35 3.2092 no . .
C34 H3 3.5204 no . .
C34 H32 3.2135 no . .
C34 H36 3.1996 no . .
C35 H1B 3.3036 no . .
C35 H3 3.2509 no . .
C35 H33 3.2087 no . .
C36 H1B 3.4677 no . .
C36 H3 3.0444 no . .
C36 H19C 2.9764 no . .
C36 H32 3.2078 no . .
C36 H34 3.2057 no . .
C37 H18 3.4514 no . .
C37 H39 3.0361 no . .
C37 H54 3.2692 no . .
C38 H30 3.5657 no . .
C38 H41 2.9477 no . .
C38 H48 3.0340 no . .
C39 H18 3.5609 no . .
C39 H37A 3.0757 no . .
C39 H37B 3.1663 no . .
C39 H44 2.7821 no . .
C40 H5 3.4774 no . .
C40 H38A 3.0582 no . .
C40 H38C 3.3387 no . .
C40 H44 2.6539 no . .
C40 H48 2.6571 no . .
C41 H38A 3.0342 no . .
C41 H38B 3.0428 no . .
C41 H50 2.8436 no . .
C42 H37A 3.0733 no . .
C42 H37C 3.2739 no . .
C42 H50 2.6236 no . .
C42 H54 2.6590 no . .
C43 H5 3.3005 no . .
C43 H38A 3.2853 no . .
C43 H38C 3.2651 no . .
C43 H39 2.5927 no . .
C43 H45 3.2422 no . .
C43 H47 3.2393 no . .
C44 H39 2.6995 no . .
C44 H46 3.2398 no . .
C44 H48 3.2118 no . .
C45 H47 3.1578 no . .
C46 H44 3.2325 no . .
C46 H48 3.1963 no . .
C47 H45 3.1552 no . .
C48 H5 3.2612 no . .
C48 H38A 3.5261 no . .
C48 H38C 2.8746 no . .
C48 H44 3.2156 no . .
C48 H46 3.2075 no . .
C49 H21 3.4806 no . .
C49 H37A 3.2359 no . .
C49 H37C 3.1347 no . .
C49 H41 2.5762 no . .
C49 H51 3.2346 no . .
C49 H53 3.2553 no . .
C50 H41 2.7805 no . .
C50 H52 3.2128 no . .
C50 H54 3.2182 no . .
C51 H53 3.2099 no . .
C52 H50 3.2106 no . .
C52 H54 3.2132 no . .
C53 H51 3.2079 no . .
C54 H21 3.1781 no . .
C54 H37C 2.9282 no . .
C54 H50 3.2227 no . .
C54 H52 3.2151 no . .
H1A H3 3.0408 no . .
H1A H18 3.4509 no . .
H1B H3 2.7904 no . .
H1B H35 2.9813 no . .
H1B H36 3.2782 no . .
H1C H18 2.4459 no . .
H2A H5 2.7455 no . .
H2B H5 3.1885 no . .
H2B H48 3.1810 no . .
H2C H12 2.6440 no . .
H3 H8 2.2614 no . .
H3 H36 3.3886 no . .
H5 H14 2.2344 no . .
H5 H48 3.2830 no . .
H8 H9 2.3147 no . .
H9 H10 2.2988 no . .
H9 H33 3.4253 no . .
H10 H11 2.2953 no . .
H11 H12 2.2993 no . .
H11 H20B 3.2711 no . .
H12 H20B 3.1684 no . .
H12 H23 2.9993 no . .
H14 H15 2.2966 no . .
H15 H16 2.3045 no . .
H16 H17 2.2926 no . .
H17 H18 2.2966 no . .
H17 H37B 2.7968 no . .
H18 H37B 2.8379 no . .
H18 H39 3.2837 no . .
H19A H21 3.0559 no . .
H19A H36 3.4471 no . .
H19B H21 2.7882 no . .
H19B H53 3.5516 no . .
H19B H54 2.9850 no . .
H19C H36 2.4233 no . .
H20A H23 3.0504 no . .
H20A H30 3.5513 no . .
H20B H23 2.7877 no . .
H20C H30 2.5504 no . .
H21 H26 2.2624 no . .
H21 H54 3.0107 no . .
H23 H32 2.1000 no . .
H26 H27 2.2885 no . .
H27 H28 2.2956 no . .
H28 H29 2.3157 no . .
H29 H30 2.3061 no . .
H29 H38B 3.2163 no . .
H30 H38B 2.9560 no . .
H30 H41 3.3065 no . .
H32 H33 2.3152 no . .
H33 H34 2.2963 no . .
H34 H35 2.2833 no . .
H35 H36 2.3021 no . .
H37A H39 3.0645 no . .
H37B H39 2.9393 no . .
H37C H54 2.7167 no . .
H38A H41 3.0286 no . .
H38A H48 3.4521 no . .
H38B H41 2.7819 no . .
H38C H48 2.4944 no . .
H39 H44 2.3067 no . .
H41 H50 2.4959 no . .
H44 H45 2.3275 no . .
H45 H46 2.2767 no . .
H46 H47 2.2562 no . .
H47 H48 2.2991 no . .
H50 H51 2.3161 no . .
H51 H52 2.2679 no . .
H52 H53 2.3032 no . .
H53 H54 2.3207 no . .
I1 H11 3.2669 no . 1_565
I1 H27 3.3773 no . 2_755
I2 H9 3.5231 no . 4_545
I2 H33 3.3825 no . 4_545
I2 H46 3.3477 no . 2_645
As5 H34 3.4049 no . 4_555
As6 H35 3.5879 no . 4_555
C1 H15 3.4095 no . 3_665
C1 H16 3.3407 no . 3_665
C2 H2A 3.3854 no . 3_655
C3 H2A 3.2923 no . 3_655
C4 H2A 3.1181 no . 3_655
C5 H2A 3.2092 no . 3_655
C5 H2C 3.5556 no . 3_655
C6 H2A 3.4593 no . 3_655
C6 H2C 3.5067 no . 3_655
C7 H14 3.2456 no . 3_655
C8 H14 3.0707 no . 3_655
C9 H14 3.0618 no . 3_655
C9 H15 3.3892 no . 3_655
C10 H14 3.1950 no . 3_655
C10 H15 2.8507 no . 3_655
C10 H38C 3.3065 no . 4_544
C11 H14 3.2930 no . 3_655
C11 H15 3.2698 no . 3_655
C11 H17 3.0708 no . 1_545
C12 H14 3.2923 no . 3_655
C12 H17 3.1466 no . 1_545
C14 H2C 3.5992 no . 3_655
C15 H1C 3.4084 no . 3_665
C16 H1A 3.3034 no . 3_665
C16 H46 3.1480 no . 2_655
C17 H11 3.2166 no . 1_565
C18 H11 3.3714 no . 1_565
C19 H52 3.3938 no . 2_745
C19 H53 3.4823 no . 2_745
C20 H37B 3.5572 no . 1_545
C20 H37C 3.1082 no . 1_545
C21 H53 3.1773 no . 2_745
C22 H53 3.3842 no . 2_745
C23 H52 3.4614 no . 2_745
C23 H53 3.5800 no . 2_745
C24 H52 2.9217 no . 2_745
C24 H53 3.4844 no . 2_745
C26 H19B 3.2262 no . 2_745
C26 H19C 3.3885 no . 2_745
C27 H19B 3.5241 no . 2_745
C27 H19C 3.0444 no . 2_745
C27 H28 3.2911 no . 3_756
C28 H19C 3.5092 no . 2_745
C28 H28 3.2762 no . 3_756
C28 H50 3.3164 no . 3_756
C28 H51 3.4931 no . 3_756
C29 H51 3.5180 no . 3_756
C31 H52 2.8273 no . 2_745
C32 H52 2.9250 no . 2_745
C33 H37A 3.2066 no . 4_554
C34 H37A 2.7406 no . 4_554
C34 H39 3.5595 no . 4_554
C34 H44 3.4825 no . 4_554
C35 H38A 3.3666 no . 4_554
C35 H50 3.2457 no . 4_554
C37 H20B 3.2900 no . 1_565
C37 H20C 3.2481 no . 1_565
C37 H34 2.8968 no . 4_555
C38 H10 3.1919 no . 4_545
C38 H35 3.2879 no . 4_555
C39 H34 2.7970 no . 4_555
C39 H35 3.4489 no . 4_555
C40 H34 3.3798 no . 4_555
C40 H35 3.1468 no . 4_555
C41 H35 3.1669 no . 4_555
C42 H34 3.5411 no . 4_555
C42 H35 3.4689 no . 4_555
C44 H1B 3.3634 no . 4_555
C44 H47 3.3387 no . 2_655
C45 H1A 3.2772 no . 4_555
C45 H1B 3.5658 no . 4_555
C45 H9 3.3765 no . 3_655
C45 H47 3.0746 no . 2_655
C46 H1A 3.5039 no . 4_555
C46 H9 3.1726 no . 3_655
C46 H16 3.1136 no . 2_645
C47 H8 3.5712 no . 3_655
C47 H15 3.5877 no . 2_645
C47 H45 3.2540 no . 2_645
C50 H28 2.9248 no . 3_756
C51 H28 3.1901 no . 3_756
C51 H29 3.5684 no . 3_756
C51 H51 3.4172 no . 3_766
C52 H19A 2.9395 no . 2_755
C52 H32 3.5695 no . 2_755
C53 H19A 2.9487 no . 2_755
H1A C16 3.3034 no . 3_665
H1A C45 3.2772 no . 4_554
H1A C46 3.5039 no . 4_554
H1A H2A 3.5707 no . 3_655
H1A H2B 3.3360 no . 3_655
H1A H2C 3.4558 no . 3_655
H1A H15 3.2171 no . 3_665
H1A H16 2.5760 no . 3_665
H1A H45 3.3408 no . 4_554
H1B C44 3.3634 no . 4_554
H1B C45 3.5658 no . 4_554
H1B H38A 2.9675 no . 4_554
H1B H44 3.5424 no . 4_554
H1C C15 3.4084 no . 3_665
H1C H10 3.1390 no . 1_565
H1C H11 3.2542 no . 1_565
H1C H15 2.7604 no . 3_665
H1C H16 3.2714 no . 3_665
H2A C2 3.3854 no . 3_655
H2A C3 3.2923 no . 3_655
H2A C4 3.1181 no . 3_655
H2A C5 3.2092 no . 3_655
H2A C6 3.4593 no . 3_655
H2A H1A 3.5707 no . 3_655
H2A H2A 2.7063 no . 3_655
H2A H3 3.5819 no . 3_655
H2A H5 3.4353 no . 3_655
H2A H8 3.5052 no . 3_655
H2B H1A 3.3360 no . 3_655
H2B H16 3.3201 no . 1_545
H2B H45 2.8594 no . 2_645
H2C C5 3.5556 no . 3_655
H2C C6 3.5067 no . 3_655
H2C C14 3.5992 no . 3_655
H2C H1A 3.4558 no . 3_655
H2C H5 3.5330 no . 3_655
H2C H14 3.1016 no . 3_655
H2C H16 3.0428 no . 1_545
H2C H17 3.3190 no . 1_545
H3 H2A 3.5819 no . 3_655
H5 H2A 3.4353 no . 3_655
H5 H2C 3.5330 no . 3_655
H5 H8 3.4687 no . 3_655
H8 C47 3.5712 no . 3_655
H8 H2A 3.5052 no . 3_655
H8 H5 3.4687 no . 3_655
H8 H14 3.4929 no . 3_655
H8 H47 3.4910 no . 3_655
H9 I2 3.5231 no . 4_544
H9 C45 3.3765 no . 3_655
H9 C46 3.1726 no . 3_655
H9 H14 3.4929 no . 3_655
H9 H38C 3.5670 no . 4_544
H9 H45 3.3631 no . 3_655
H9 H46 3.0191 no . 3_655
H10 C38 3.1919 no . 4_544
H10 H1C 3.1390 no . 1_545
H10 H15 2.7397 no . 3_655
H10 H38A 3.3297 no . 4_544
H10 H38B 3.3427 no . 4_544
H10 H38C 2.4671 no . 4_544
H11 I1 3.2669 no . 1_545
H11 C17 3.2166 no . 1_545
H11 C18 3.3714 no . 1_545
H11 H1C 3.2542 no . 1_545
H11 H15 3.4195 no . 3_655
H11 H17 2.6339 no . 1_545
H11 H18 2.9188 no . 1_545
H12 H17 2.7551 no . 1_545
H14 C7 3.2456 no . 3_655
H14 C8 3.0707 no . 3_655
H14 C9 3.0618 no . 3_655
H14 C10 3.1950 no . 3_655
H14 C11 3.2930 no . 3_655
H14 C12 3.2923 no . 3_655
H14 H2C 3.1016 no . 3_655
H14 H8 3.4929 no . 3_655
H14 H9 3.4929 no . 3_655
H15 C1 3.4095 no . 3_665
H15 C9 3.3892 no . 3_655
H15 C10 2.8507 no . 3_655
H15 C11 3.2698 no . 3_655
H15 C47 3.5877 no . 2_655
H15 H1A 3.2171 no . 3_665
H15 H1C 2.7604 no . 3_665
H15 H10 2.7397 no . 3_655
H15 H11 3.4195 no . 3_655
H15 H47 3.3689 no . 2_655
H16 C1 3.3407 no . 3_665
H16 C46 3.1136 no . 2_655
H16 H1A 2.5760 no . 3_665
H16 H1C 3.2714 no . 3_665
H16 H2B 3.3201 no . 1_565
H16 H2C 3.0428 no . 1_565
H16 H46 2.6577 no . 2_655
H17 C11 3.0708 no . 1_565
H17 C12 3.1466 no . 1_565
H17 H2C 3.3190 no . 1_565
H17 H11 2.6339 no . 1_565
H17 H12 2.7551 no . 1_565
H18 H11 2.9188 no . 1_565
H19A C52 2.9395 no . 2_745
H19A C53 2.9487 no . 2_745
H19A H52 2.6534 no . 2_745
H19A H53 2.6844 no . 2_745
H19B C26 3.2262 no . 2_755
H19B C27 3.5241 no . 2_755
H19B H20A 3.2464 no . 2_755
H19B H26 3.2549 no . 2_755
H19C C26 3.3885 no . 2_755
H19C C27 3.0444 no . 2_755
H19C C28 3.5092 no . 2_755
H19C H26 3.5786 no . 2_755
H19C H27 3.0163 no . 2_755
H19C H52 3.5674 no . 2_745
H20A H19B 3.2464 no . 2_745
H20A H37C 3.4518 no . 1_545
H20A H53 3.4586 no . 2_745
H20B C37 3.2900 no . 1_545
H20B H37B 2.9810 no . 1_545
H20B H37C 2.7516 no . 1_545
H20C C37 3.2481 no . 1_545
H20C H37A 3.3204 no . 1_545
H20C H37B 3.2341 no . 1_545
H20C H37C 2.6878 no . 1_545
H21 H53 3.3289 no . 2_745
H23 H52 3.4887 no . 2_745
H26 H19B 3.2549 no . 2_745
H26 H19C 3.5786 no . 2_745
H26 H53 3.5231 no . 2_745
H27 I1 3.3773 no . 2_745
H27 H19C 3.0163 no . 2_745
H27 H28 3.4668 no . 3_756
H28 C27 3.2911 no . 3_756
H28 C28 3.2762 no . 3_756
H28 C50 2.9248 no . 3_756
H28 C51 3.1901 no . 3_756
H28 H27 3.4668 no . 3_756
H28 H28 3.4121 no . 3_756
H28 H41 3.0531 no . 3_756
H28 H50 2.6260 no . 3_756
H28 H51 3.1086 no . 3_756
H29 C51 3.5684 no . 3_756
H29 H51 3.1325 no . 3_756
H32 C52 3.5695 no . 2_745
H32 H52 2.8280 no . 2_745
H33 I2 3.3825 no . 4_544
H33 H37A 3.0132 no . 4_554
H34 As5 3.4049 no . 4_554
H34 C37 2.8968 no . 4_554
H34 C39 2.7970 no . 4_554
H34 C40 3.3798 no . 4_554
H34 C42 3.5411 no . 4_554
H34 H37A 2.1092 no . 4_554
H34 H37B 3.2322 no . 4_554
H34 H39 2.6932 no . 4_554
H34 H44 3.0230 no . 4_554
H35 As6 3.5879 no . 4_554
H35 C38 3.2879 no . 4_554
H35 C39 3.4489 no . 4_554
H35 C40 3.1468 no . 4_554
H35 C41 3.1669 no . 4_554
H35 C42 3.4689 no . 4_554
H35 H38A 2.4805 no . 4_554
H35 H41 3.3417 no . 4_554
H35 H44 3.4829 no . 4_554
H35 H50 3.2009 no . 4_554
H37A C33 3.2066 no . 4_555
H37A C34 2.7406 no . 4_555
H37A H20C 3.3204 no . 1_565
H37A H33 3.0132 no . 4_555
H37A H34 2.1092 no . 4_555
H37B C20 3.5572 no . 1_565
H37B H20B 2.9810 no . 1_565
H37B H20C 3.2341 no . 1_565
H37B H34 3.2322 no . 4_555
H37C C20 3.1082 no . 1_565
H37C H20A 3.4518 no . 1_565
H37C H20B 2.7516 no . 1_565
H37C H20C 2.6878 no . 1_565
H38A C35 3.3666 no . 4_555
H38A H1B 2.9675 no . 4_555
H38A H10 3.3297 no . 4_545
H38A H35 2.4805 no . 4_555
H38B H10 3.3427 no . 4_545
H38C C10 3.3065 no . 4_545
H38C H9 3.5670 no . 4_545
H38C H10 2.4671 no . 4_545
H39 C34 3.5595 no . 4_555
H39 H34 2.6932 no . 4_555
H41 H28 3.0531 no . 3_756
H41 H35 3.3417 no . 4_555
H44 C34 3.4825 no . 4_555
H44 H1B 3.5424 no . 4_555
H44 H34 3.0230 no . 4_555
H44 H35 3.4829 no . 4_555
H44 H47 2.9539 no . 2_655
H45 C47 3.2540 no . 2_655
H45 H1A 3.3408 no . 4_555
H45 H2B 2.8594 no . 2_655
H45 H9 3.3631 no . 3_655
H45 H47 2.4122 no . 2_655
H45 H48 3.3892 no . 2_655
H46 I2 3.3477 no . 2_655
H46 C16 3.1480 no . 2_645
H46 H9 3.0191 no . 3_655
H46 H16 2.6577 no . 2_645
H47 C44 3.3387 no . 2_645
H47 C45 3.0746 no . 2_645
H47 H8 3.4910 no . 3_655
H47 H15 3.3689 no . 2_645
H47 H44 2.9539 no . 2_645
H47 H45 2.4122 no . 2_645
H48 H45 3.3892 no . 2_645
H50 C28 3.3164 no . 3_756
H50 C35 3.2457 no . 4_555
H50 H28 2.6260 no . 3_756
H50 H35 3.2009 no . 4_555
H51 C28 3.4931 no . 3_756
H51 C29 3.5180 no . 3_756
H51 C51 3.4172 no . 3_766
H51 H28 3.1086 no . 3_756
H51 H29 3.1325 no . 3_756
H51 H51 2.9776 no . 3_766
H52 C19 3.3938 no . 2_755
H52 C23 3.4614 no . 2_755
H52 C24 2.9217 no . 2_755
H52 C31 2.8273 no . 2_755
H52 C32 2.9250 no . 2_755
H52 H19A 2.6534 no . 2_755
H52 H19C 3.5674 no . 2_755
H52 H23 3.4887 no . 2_755
H52 H32 2.8280 no . 2_755
H53 C19 3.4823 no . 2_755
H53 C21 3.1773 no . 2_755
H53 C22 3.3842 no . 2_755
H53 C23 3.5800 no . 2_755
H53 C24 3.4844 no . 2_755
H53 H19A 2.6844 no . 2_755
H53 H20A 3.4586 no . 2_755
H53 H21 3.3289 no . 2_755
H53 H26 3.5231 no . 2_755

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_CuI-2b
_database_code_depnum_ccdc_archive 'CCDC 1058097'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-05-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 As6 Br6 Cu2 I2,3.5(C2 H3 N)'
_chemical_formula_sum            'C61 H58.50 As6 Br6 Cu2 I2 N3.50'
_chemical_formula_weight         2150.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.0767(3)
_cell_length_b                   18.0767(3)
_cell_length_c                   38.3573(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10854.6(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    25140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.44
_shelx_estimated_absorpt_T_max   0.399
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    7.515
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6126
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4297
_reflns_number_total             5509
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+17.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: C20(0.33333) N4(0.33333)
3.a Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.0000 0.0000 0.32026(2) 0.04676(13) Uani 1 3 d S T P . .
I2 I 1.0000 0.0000 0.05967(2) 0.05207(14) Uani 1 3 d S T P . .
Br1 Br 0.54685(4) -0.33963(4) 0.08213(2) 0.0966(2) Uani 1 1 d . . . . .
Br2 Br 1.16651(4) 0.47105(3) 0.30058(2) 0.06847(16) Uani 1 1 d . . . . .
As1 As 0.89511(2) 0.03709(2) 0.23506(2) 0.03663(11) Uani 1 1 d . . . . .
As2 As 0.91220(2) 0.05774(2) 0.14468(2) 0.03439(11) Uani 1 1 d . . . . .
Cu1 Cu 1.0000 0.0000 0.25307(2) 0.03569(18) Uani 1 3 d S T P . .
Cu2 Cu 1.0000 0.0000 0.12709(2) 0.03396(18) Uani 1 3 d S T P . .
C1 C 0.8062(2) -0.0318(2) 0.20231(11) 0.0392(8) Uani 1 1 d . . . . .
H1 H 0.7547 -0.0725 0.2121 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8081(2) -0.0293(2) 0.16781(11) 0.0375(8) Uani 1 1 d . . . . .
C3 C 0.9530(2) 0.1511(2) 0.17723(10) 0.0375(8) Uani 1 1 d . . . . .
H3 H 0.9779 0.2054 0.1675 0.045 Uiso 1 1 calc R . . . .
C4 C 0.9503(2) 0.1479(2) 0.21175(10) 0.0376(8) Uani 1 1 d . . . . .
C5 C 0.8239(3) 0.0475(3) 0.27087(12) 0.0548(11) Uani 1 1 d . . . . .
H5A H 0.8592 0.0812 0.2899 0.066 Uiso 1 1 calc R . . . .
H5B H 0.7946 0.0747 0.2611 0.066 Uiso 1 1 calc R . . . .
H5C H 0.7828 -0.0082 0.2792 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8727(3) 0.1048(3) 0.10816(12) 0.0509(11) Uani 1 1 d . . . . .
H6A H 0.8495 0.0650 0.0892 0.061 Uiso 1 1 calc R . . . .
H6B H 0.8293 0.1152 0.1174 0.061 Uiso 1 1 calc R . . . .
H6C H 0.9197 0.1576 0.0999 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7421(2) -0.0994(2) 0.14560(11) 0.0399(9) Uani 1 1 d . . . . .
C8 C 0.6603(3) -0.1548(3) 0.15879(13) 0.0505(10) Uani 1 1 d . . . . .
H8 H 0.6446 -0.1436 0.1804 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6025(3) -0.2264(3) 0.14000(15) 0.0603(13) Uani 1 1 d . . . . .
H9 H 0.5487 -0.2635 0.1491 0.072 Uiso 1 1 calc R . . . .
C10 C 0.6255(3) -0.2414(3) 0.10804(15) 0.0612(13) Uani 1 1 d . . . . .
C11 C 0.7042(3) -0.1865(3) 0.09372(14) 0.0600(12) Uani 1 1 d . . . . .
H11 H 0.7184 -0.1970 0.0717 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7620(3) -0.1155(3) 0.11252(11) 0.0478(10) Uani 1 1 d . . . . .
H12 H 0.8149 -0.0780 0.1028 0.057 Uiso 1 1 calc R . . . .
C13 C 0.9981(2) 0.2250(2) 0.23427(11) 0.0384(8) Uani 1 1 d . . . . .
C14 C 1.0208(3) 0.3063(3) 0.22167(12) 0.0467(10) Uani 1 1 d . . . . .
H14 H 1.0026 0.3118 0.1996 0.056 Uiso 1 1 calc R . . . .
C15 C 1.0699(3) 0.3789(3) 0.24152(13) 0.0524(11) Uani 1 1 d . . . . .
H15 H 1.0847 0.4326 0.2328 0.063 Uiso 1 1 calc R . . . .
C16 C 1.0961(3) 0.3709(3) 0.27376(12) 0.0503(11) Uani 1 1 d . . . . .
C17 C 1.0744(3) 0.2921(3) 0.28758(12) 0.0535(11) Uani 1 1 d . . . . .
H17 H 1.0926 0.2876 0.3098 0.064 Uiso 1 1 calc R . . . .
C18 C 1.0250(3) 0.2198(3) 0.26772(12) 0.0505(10) Uani 1 1 d . . . . .
H18 H 1.0094 0.1664 0.2770 0.061 Uiso 1 1 calc R . . . .
C19 C 1.0000 0.0000 0.4266(4) 0.117(4) Uani 1 3 d S T P . .
C20 C 0.9494(15) -0.0160(18) 0.4518(7) 0.101(7) Uani 0.3333 1 d . . . A -1
N4 N 0.9027(16) -0.0261(17) 0.4748(8) 0.153(9) Uani 0.3333 1 d . . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5772(9) . ?
I2 Cu2 2.5860(9) . ?
Br1 C10 1.908(5) . ?
Br2 C16 1.911(4) . ?
As1 Cu1 2.4068(4) . ?
As1 C1 1.926(4) . ?
As1 C4 1.951(4) . ?
As1 C5 1.956(4) . ?
As2 Cu2 2.3918(4) . ?
As2 C2 1.961(4) . ?
As2 C3 1.925(4) . ?
As2 C6 1.951(4) . ?
Cu1 As1 2.4068(4) 3_765 ?
Cu1 As1 2.4069(4) 2_645 ?
Cu2 As2 2.3917(4) 2_645 ?
Cu2 As2 2.3917(4) 3_765 ?
C1 H1 0.9300 . ?
C1 C2 1.324(6) . ?
C2 C7 1.498(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.326(5) . ?
C4 C13 1.494(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.401(6) . ?
C7 C12 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(8) . ?
C10 C11 1.378(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(6) . ?
C13 C18 1.392(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(7) . ?
C16 C17 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.26(2) . ?
C20 N4 1.17(3) . ?

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 Cu1 121.74(11) . . ?
C1 As1 C4 101.41(17) . . ?
C1 As1 C5 98.25(19) . . ?
C4 As1 Cu1 110.35(11) . . ?
C4 As1 C5 104.25(18) . . ?
C5 As1 Cu1 118.28(15) . . ?
C2 As2 Cu2 110.95(11) . . ?
C3 As2 Cu2 121.22(11) . . ?
C3 As2 C2 101.76(17) . . ?
C3 As2 C6 98.43(18) . . ?
C6 As2 Cu2 117.11(14) . . ?
C6 As2 C2 105.12(17) . . ?
As1 Cu1 I1 106.68(2) . . ?
As1 Cu1 I1 106.68(2) 3_765 . ?
As1 Cu1 I1 106.68(2) 2_645 . ?
As1 Cu1 As1 112.114(18) . 2_645 ?
As1 Cu1 As1 112.114(18) . 3_765 ?
As1 Cu1 As1 112.111(18) 3_765 2_645 ?
As2 Cu2 I2 106.39(2) . . ?
As2 Cu2 I2 106.39(2) 2_645 . ?
As2 Cu2 I2 106.40(2) 3_765 . ?
As2 Cu2 As2 112.365(18) 3_765 . ?
As2 Cu2 As2 112.364(18) 3_765 2_645 ?
As2 Cu2 As2 112.365(18) 2_645 . ?
As1 C1 H1 115.4 . . ?
C2 C1 As1 129.1(3) . . ?
C2 C1 H1 115.4 . . ?
C1 C2 As2 118.5(3) . . ?
C1 C2 C7 123.0(4) . . ?
C7 C2 As2 117.4(3) . . ?
As2 C3 H3 115.8 . . ?
C4 C3 As2 128.3(3) . . ?
C4 C3 H3 115.8 . . ?
C3 C4 As1 119.4(3) . . ?
C3 C4 C13 123.0(4) . . ?
C13 C4 As1 117.0(3) . . ?
As1 C5 H5A 109.5 . . ?
As1 C5 H5B 109.5 . . ?
As1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
As2 C6 H6A 109.5 . . ?
As2 C6 H6B 109.5 . . ?
As2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 120.6(4) . . ?
C12 C7 C2 121.1(4) . . ?
C12 C7 C8 118.1(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 Br1 119.6(4) . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 Br1 118.9(4) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C4 120.6(4) . . ?
C18 C13 C4 121.8(4) . . ?
C18 C13 C14 117.5(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 Br2 119.4(3) . . ?
C15 C16 C17 121.8(4) . . ?
C17 C16 Br2 118.8(4) . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
N4 C20 C19 176(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C10 C11 C12 -179.4(4) . . . . ?
Br2 C16 C17 C18 -178.6(3) . . . . ?
As1 C1 C2 As2 -2.7(5) . . . . ?
As1 C1 C2 C7 165.0(3) . . . . ?
As1 C4 C13 C14 -163.6(3) . . . . ?
As1 C4 C13 C18 19.2(5) . . . . ?
As2 C2 C7 C8 -168.5(3) . . . . ?
As2 C2 C7 C12 16.5(5) . . . . ?
As2 C3 C4 As1 -2.7(5) . . . . ?
As2 C3 C4 C13 168.4(3) . . . . ?
C1 C2 C7 C8 23.7(6) . . . . ?
C1 C2 C7 C12 -151.3(4) . . . . ?
C2 C7 C8 C9 -171.8(4) . . . . ?
C2 C7 C12 C11 172.1(4) . . . . ?
C3 C4 C13 C14 25.0(6) . . . . ?
C3 C4 C13 C18 -152.1(4) . . . . ?
C4 C13 C14 C15 -175.8(4) . . . . ?
C4 C13 C18 C17 175.4(4) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C7 C12 C11 -3.0(6) . . . . ?
C8 C9 C10 Br1 179.7(3) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C10 C11 C12 C7 0.7(7) . . . . ?
C12 C7 C8 C9 3.4(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C13 C18 C17 -1.9(6) . . . . ?
C14 C15 C16 Br2 178.2(3) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C13 1.0(7) . . . . ?
C18 C13 C14 C15 1.5(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 594 105 'five MeCN molecules'
2 -0.333 0.333 0.333 595 105 'five MeCN molecules'
3 0.333 0.667 0.667 595 105 'five MeCN molecules'
_platon_squeeze_details          
; MeCN molecules are randomly disordered in a toroidal void around 
a 3-fold axis
;
