#------------------------------------------------------------------------------
#$Date: 2019-11-04 09:53:21 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7234894
loop_
_publ_author_name
'Peter Marchand'
'Sanjayan Sathasivam'
'Benjamin A. D. Williamson'
'David Pugh'
'Salem M. Bawaked'
'Sulaiman N. Basahel'
'Abdullah Y. Obaid'
'David O. Scanlon'
'Ivan P. Parkin'
'Claire J. Carmalt'
_publ_section_title
;
 A single-source precursor approach to solution processed indium arsenide
 thin films
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6761
_journal_page_last               6768
_journal_paper_doi               10.1039/C6TC02293F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C42 H104 As8 In8, 2(C7 H8)'
_chemical_formula_sum            'C56 H120 As8 In8'
_chemical_formula_weight         2311.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4602(10)
_cell_length_b                   12.4339(9)
_cell_length_c                   23.7507(17)
_cell_measurement_reflns_used    2045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     4071.2(5)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43045
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.955
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    5.478
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       slab
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+7.4244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7571
_reflns_number_total             9286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6761.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234894
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8651(4) 0.5919(3) 0.9888(2) 0.0335(11) Uani 1 1 d . . . . .
H1A H 0.8017 0.5777 0.9601 0.050 Uiso 1 1 calc R U . . .
H1B H 0.8715 0.5504 1.0249 0.050 Uiso 1 1 calc R U . . .
H1C H 0.9165 0.5708 0.9720 0.050 Uiso 1 1 calc R U . . .
C2A C 0.5751(19) 1.061(2) 1.0523(14) 0.069(8) Uani 0.334(14) 1 d . . P A 1
H2A1 H 0.5264 1.0214 1.0651 0.103 Uiso 0.334(14) 1 calc R U P A 1
H2A2 H 0.5694 1.0420 1.0114 0.103 Uiso 0.334(14) 1 calc R U P A 1
H2A3 H 0.5646 1.1385 1.0550 0.103 Uiso 0.334(14) 1 calc R U P A 1
C3A C 0.755(2) 1.018(2) 1.2060(9) 0.082(11) Uani 0.334(14) 1 d . . P A 1
H3A1 H 0.8005 1.0763 1.2227 0.123 Uiso 0.334(14) 1 calc R U P A 1
H3A2 H 0.7846 0.9488 1.2213 0.123 Uiso 0.334(14) 1 calc R U P A 1
H3A3 H 0.6955 1.0280 1.2171 0.123 Uiso 0.334(14) 1 calc R U P A 1
C2B C 0.5958(8) 1.0628(8) 1.0916(6) 0.049(3) Uani 0.666(14) 1 d . . P A 2
H2B1 H 0.5492 1.0092 1.0964 0.074 Uiso 0.666(14) 1 calc R U P A 2
H2B2 H 0.5806 1.0821 1.0497 0.074 Uiso 0.666(14) 1 calc R U P A 2
H2B3 H 0.5920 1.1272 1.1146 0.074 Uiso 0.666(14) 1 calc R U P A 2
C3B C 0.8133(7) 0.9514(8) 1.2137(3) 0.044(2) Uani 0.666(14) 1 d . . P A 2
H3B1 H 0.8334 1.0164 1.2376 0.066 Uiso 0.666(14) 1 calc R U P A 2
H3B2 H 0.8704 0.9074 1.2157 0.066 Uiso 0.666(14) 1 calc R U P A 2
H3B3 H 0.7683 0.9100 1.2289 0.066 Uiso 0.666(14) 1 calc R U P A 2
C4 C 1.0742(4) 1.0359(4) 1.2230(2) 0.0404(13) Uani 1 1 d . . . . .
H4A H 1.0851 1.1114 1.2350 0.061 Uiso 1 1 calc R U . . .
H4B H 1.1339 0.9949 1.2403 0.061 Uiso 1 1 calc R U . . .
H4C H 1.0221 1.0064 1.2368 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6653(4) 1.1676(5) 0.9205(2) 0.0442(13) Uani 1 1 d . . . . .
H5A H 0.6705 1.2462 0.9217 0.066 Uiso 1 1 calc R U . . .
H5B H 0.6223 1.1443 0.9431 0.066 Uiso 1 1 calc R U . . .
H5C H 0.6387 1.1438 0.8794 0.066 Uiso 1 1 calc R U . . .
C6A C 0.6705(12) 0.7160(14) 1.0907(6) 0.024(5) Uani 0.316(6) 1 d D . P A 1
C7A C 0.7136(16) 0.6023(14) 1.0981(9) 0.068(8) Uani 0.316(6) 1 d D . P A 1
H7A1 H 0.6699 0.5531 1.1099 0.102 Uiso 0.316(6) 1 calc R U P A 1
H7A2 H 0.7769 0.6030 1.1286 0.102 Uiso 0.316(6) 1 calc R U P A 1
H7A3 H 0.7216 0.5782 1.0606 0.102 Uiso 0.316(6) 1 calc R U P A 1
C8A C 0.6384(14) 0.7444(14) 1.1450(6) 0.051(6) Uani 0.316(6) 1 d D . P A 1
H8A1 H 0.5948 0.6883 1.1512 0.076 Uiso 0.316(6) 1 calc R U P A 1
H8A2 H 0.6045 0.8136 1.1385 0.076 Uiso 0.316(6) 1 calc R U P A 1
H8A3 H 0.6956 0.7492 1.1799 0.076 Uiso 0.316(6) 1 calc R U P A 1
C9A C 0.5826(11) 0.7204(14) 1.0352(6) 0.054(2) Uani 0.316(6) 1 d D . P A 1
H9A1 H 0.6040 0.7089 1.0002 0.081 Uiso 0.316(6) 1 calc R U P A 1
H9A2 H 0.5514 0.7910 1.0326 0.081 Uiso 0.316(6) 1 calc R U P A 1
H9A3 H 0.5363 0.6642 1.0373 0.081 Uiso 0.316(6) 1 calc R U P A 1
C6B C 0.6692(7) 0.6958(8) 1.0824(4) 0.038(3) Uani 0.684(6) 1 d D . P A 2
C7B C 0.7419(6) 0.6346(7) 1.1319(4) 0.047(2) Uani 0.684(6) 1 d D . P A 2
H7B1 H 0.7077 0.5805 1.1481 0.071 Uiso 0.684(6) 1 calc R U P A 2
H7B2 H 0.7755 0.6849 1.1631 0.071 Uiso 0.684(6) 1 calc R U P A 2
H7B3 H 0.7894 0.5989 1.1162 0.071 Uiso 0.684(6) 1 calc R U P A 2
C8B C 0.5904(6) 0.7459(6) 1.1045(5) 0.064(3) Uani 0.684(6) 1 d D . P A 2
H8B1 H 0.5474 0.7897 1.0731 0.095 Uiso 0.684(6) 1 calc R U P A 2
H8B2 H 0.6204 0.7914 1.1389 0.095 Uiso 0.684(6) 1 calc R U P A 2
H8B3 H 0.5528 0.6888 1.1158 0.095 Uiso 0.684(6) 1 calc R U P A 2
C9B C 0.6260(6) 0.6244(6) 1.0295(3) 0.054(2) Uani 0.684(6) 1 d D . P A 2
H9B1 H 0.6776 0.5988 1.0139 0.081 Uiso 0.684(6) 1 calc R U P A 2
H9B2 H 0.5783 0.6653 0.9989 0.081 Uiso 0.684(6) 1 calc R U P A 2
H9B3 H 0.5941 0.5626 1.0414 0.081 Uiso 0.684(6) 1 calc R U P A 2
C10 C 0.8632(4) 1.2608(3) 1.09914(19) 0.0269(10) Uani 1 1 d . . . . .
C11 C 0.8769(5) 1.2657(4) 1.1652(2) 0.0507(16) Uani 1 1 d . . . . .
H11A H 0.9386 1.2317 1.1866 0.076 Uiso 1 1 calc R U . . .
H11B H 0.8235 1.2277 1.1739 0.076 Uiso 1 1 calc R U . . .
H11C H 0.8775 1.3410 1.1775 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7659(4) 1.3120(4) 1.0645(3) 0.0464(14) Uani 1 1 d . . . . .
H12A H 0.7125 1.2700 1.0708 0.070 Uiso 1 1 calc R U . . .
H12B H 0.7601 1.3130 1.0223 0.070 Uiso 1 1 calc R U . . .
H12C H 0.7630 1.3858 1.0784 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9454(4) 1.3186(3) 1.0841(2) 0.0359(12) Uani 1 1 d . . . . .
H13A H 0.9449 1.3949 1.0943 0.054 Uiso 1 1 calc R U . . .
H13B H 0.9368 1.3115 1.0417 0.054 Uiso 1 1 calc R U . . .
H13C H 1.0075 1.2865 1.1065 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7220(4) 0.8425(4) 0.8581(2) 0.0345(11) Uani 1 1 d . . . . .
C15 C 0.7558(4) 0.7444(4) 0.8322(2) 0.0431(13) Uani 1 1 d . . . . .
H15A H 0.7019 0.7157 0.8000 0.065 Uiso 1 1 calc R U . . .
H15B H 0.7781 0.6895 0.8630 0.065 Uiso 1 1 calc R U . . .
H15C H 0.8092 0.7644 0.8169 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6411(4) 0.8137(5) 0.8842(3) 0.0595(17) Uani 1 1 d . . . . .
H16A H 0.6637 0.7574 0.9141 0.089 Uiso 1 1 calc R U . . .
H16B H 0.5847 0.7875 0.8528 0.089 Uiso 1 1 calc R U . . .
H16C H 0.6228 0.8776 0.9025 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6875(5) 0.9286(5) 0.8105(3) 0.0567(16) Uani 1 1 d . . . . .
H17A H 0.6347 0.8997 0.7777 0.085 Uiso 1 1 calc R U . . .
H17B H 0.7415 0.9500 0.7960 0.085 Uiso 1 1 calc R U . . .
H17C H 0.6642 0.9913 0.8273 0.085 Uiso 1 1 calc R U . . .
C18 C 1.0965(3) 0.7211(3) 1.14249(18) 0.0256(10) Uani 1 1 d . . . . .
C19 C 1.1888(4) 0.7635(4) 1.1871(2) 0.0355(11) Uani 1 1 d . . . . .
H19A H 1.1739 0.8293 1.2054 0.053 Uiso 1 1 calc R U . . .
H19B H 1.2371 0.7794 1.1668 0.053 Uiso 1 1 calc R U . . .
H19C H 1.2146 0.7091 1.2176 0.053 Uiso 1 1 calc R U . . .
C20 C 1.1194(4) 0.6206(3) 1.1122(2) 0.0429(14) Uani 1 1 d . . . . .
H20A H 1.1453 0.5646 1.1418 0.064 Uiso 1 1 calc R U . . .
H20B H 1.1676 0.6381 1.0922 0.064 Uiso 1 1 calc R U . . .
H20C H 1.0600 0.5945 1.0832 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0194(4) 0.6965(4) 1.1726(2) 0.0441(13) Uani 1 1 d . . . . .
H21A H 0.9609 0.6691 1.1433 0.066 Uiso 1 1 calc R U . . .
H21B H 1.0036 0.7624 1.1904 0.066 Uiso 1 1 calc R U . . .
H21C H 1.0441 0.6422 1.2034 0.066 Uiso 1 1 calc R U . . .
As1A As 0.7704(3) 0.82026(15) 1.0854(2) 0.0230(7) Uani 0.316(6) 1 d . . P A 1
As1B As 0.74013(14) 0.81960(7) 1.05744(12) 0.0253(4) Uani 0.684(6) 1 d . . P A
2
As2 As 0.86048(3) 1.10427(3) 1.07501(2) 0.02043(10) Uani 1 1 d . . . . .
As3 As 0.83655(3) 0.90089(3) 0.92269(2) 0.02276(10) Uani 1 1 d . . . . .
As4 As 1.04500(3) 0.83350(3) 1.07939(2) 0.01902(9) Uani 1 1 d . . . . .
In1 In 0.87789(2) 0.76257(2) 1.00997(2) 0.02171(7) Uani 1 1 d . . . . .
In2A In 0.7191(6) 1.0193(6) 1.1089(3) 0.0311(10) Uani 0.334(14) 1 d . . P A 1
In2B In 0.7418(2) 0.9965(2) 1.12250(14) 0.0279(3) Uani 0.666(14) 1 d . . P A 2
In3 In 1.03329(2) 1.02493(2) 1.12673(2) 0.02103(7) Uani 1 1 d . . . . .
In4 In 0.80867(2) 1.09725(2) 0.95882(2) 0.02241(7) Uani 1 1 d . . . . .
C90 C 0.590(2) 1.145(2) 0.6646(13) 0.141(6) Uani 0.5 1 d . U P B 1
H90A H 0.5745 1.1310 0.6222 0.212 Uiso 0.5 1 calc R U P B 1
H90B H 0.6544 1.1173 0.6852 0.212 Uiso 0.5 1 calc R U P B 1
H90C H 0.5878 1.2227 0.6712 0.212 Uiso 0.5 1 calc R U P B 1
C91 C 0.5215(7) 1.0942(7) 0.6860(5) 0.053(3) Uani 0.5 1 d G U P B 1
C92 C 0.4626(8) 1.0151(8) 0.6519(4) 0.102(6) Uani 0.5 1 d G U P B 1
H92 H 0.4648 1.0012 0.6130 0.122 Uiso 0.5 1 calc R U P B 1
C93 C 0.4005(7) 0.9562(6) 0.6748(5) 0.064(4) Uani 0.5 1 d G U P B 1
H93 H 0.3602 0.9021 0.6515 0.077 Uiso 0.5 1 calc R U P B 1
C94 C 0.3972(6) 0.9765(7) 0.7317(5) 0.080(4) Uani 0.5 1 d G U P B 1
H94 H 0.3547 0.9363 0.7473 0.096 Uiso 0.5 1 calc R U P B 1
C95 C 0.4561(8) 1.0557(8) 0.7658(3) 0.067(4) Uani 0.5 1 d G U P B 1
H95 H 0.4539 1.0695 0.8047 0.081 Uiso 0.5 1 calc R U P B 1
C96 C 0.5183(7) 1.1145(7) 0.7429(4) 0.097(8) Uani 0.5 1 d G U P B 1
H96 H 0.5585 1.1686 0.7662 0.116 Uiso 0.5 1 calc R U P B 1
C80 C 0.4246(13) 0.9961(15) 0.5864(6) 0.141(6) Uani 0.5 1 d D U P C 2
H80A H 0.3680 0.9607 0.5927 0.212 Uiso 0.5 1 calc R U P C 2
H80B H 0.4618 0.9436 0.5712 0.212 Uiso 0.5 1 calc R U P C 2
H80C H 0.4031 1.0546 0.5578 0.212 Uiso 0.5 1 calc R U P C 2
C81 C 0.4854(8) 1.0394(8) 0.6419(4) 0.135(9) Uani 0.5 1 d DG U P C 2
C82 C 0.4526(7) 1.0339(7) 0.6911(5) 0.053(3) Uani 0.5 1 d DG U P C 2
H82 H 0.4035 0.9837 0.6921 0.063 Uiso 0.5 1 calc R U P C 2
C83 C 0.4915(9) 1.1018(9) 0.7389(4) 0.091(7) Uani 0.5 1 d G U P C 2
H83 H 0.4691 1.0980 0.7726 0.109 Uiso 0.5 1 calc R U P C 2
C84 C 0.5633(9) 1.1752(9) 0.7375(4) 0.103(6) Uani 0.5 1 d G U P C 2
H84 H 0.5899 1.2216 0.7701 0.124 Uiso 0.5 1 calc R U P C 2
C85 C 0.5961(7) 1.1807(9) 0.6882(6) 0.082(5) Uani 0.5 1 d G U P C 2
H85 H 0.6451 1.2308 0.6872 0.098 Uiso 0.5 1 calc R U P C 2
C86 C 0.5572(8) 1.1128(9) 0.6404(5) 0.082(5) Uani 0.5 1 d DG U P C 2
H86 H 0.5796 1.1165 0.6068 0.098 Uiso 0.5 1 calc R U P C 2
H1 H 0.848(9) 0.804(9) 1.139(5) 0.02(3) Uiso 0.316(6) 1 d . . P A 1
H2 H 0.672(6) 0.858(6) 1.011(4) 0.06(2) Uiso 0.684(6) 1 d . . P A 2
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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
In1 C1 H1A 109.5 . .
In1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
In1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
In2A C2A H2A1 109.5 . .
In2A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
In2A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
In2A C3A H3A1 109.5 . .
In2A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
In2A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
In2B C2B H2B1 109.5 . .
In2B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
In2B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
In2B C3B H3B1 109.5 . .
In2B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
In2B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
In3 C4 H4A 109.5 . .
In3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
In3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
In4 C5 H5A 109.5 . .
In4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
In4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C9A C6A C7A 109.5(9) . .
C9A C6A C8A 109.4(9) . .
C7A C6A C8A 109.3(9) . .
C9A C6A As1A 110.8(11) . .
C7A C6A As1A 109.4(12) . .
C8A C6A As1A 108.3(11) . .
C6A C7A H7A1 109.5 . .
C6A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C6A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C6A C8A H8A1 109.5 . .
C6A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C6A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C6A C9A H9A1 109.5 . .
C6A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C6A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C9B C6B C7B 111.3(7) . .
C9B C6B C8B 111.2(7) . .
C7B C6B C8B 110.6(7) . .
C9B C6B As1B 108.7(6) . .
C7B C6B As1B 108.2(6) . .
C8B C6B As1B 106.6(6) . .
C6B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C6B C8B H8B1 109.5 . .
C6B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C6B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C6B C9B H9B1 109.5 . .
C6B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C6B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C11 C10 C13 110.8(4) . .
C11 C10 C12 110.4(4) . .
C13 C10 C12 109.4(4) . .
C11 C10 As2 108.4(3) . .
C13 C10 As2 109.7(3) . .
C12 C10 As2 108.1(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C16 111.0(4) . .
C15 C14 C17 109.7(4) . .
C16 C14 C17 110.3(5) . .
C15 C14 As3 107.9(3) . .
C16 C14 As3 109.3(4) . .
C17 C14 As3 108.6(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C21 110.7(4) . .
C19 C18 C20 110.0(4) . .
C21 C18 C20 110.4(4) . .
C19 C18 As4 109.0(3) . .
C21 C18 As4 109.1(3) . .
C20 C18 As4 107.5(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C6A As1A In2A 109.8(5) . .
C6A As1A In1 115.6(5) . .
In2A As1A In1 127.57(13) . .
C6A As1A H1 104(5) . .
In2A As1A H1 98(5) . .
In1 As1A H1 96(5) . .
C6B As1B In1 115.4(3) . .
C6B As1B In2B 111.7(3) . .
In1 As1B In2B 125.73(7) . .
C6B As1B H2 102(4) . .
In1 As1B H2 102(3) . .
In2B As1B H2 93(3) . .
C10 As2 In3 107.14(14) . .
C10 As2 In2A 104.44(18) . .
In3 As2 In2A 115.1(3) . .
C10 As2 In4 107.66(12) . .
In3 As2 In4 114.076(17) . .
In2A As2 In4 107.76(17) . .
C10 As2 In2B 108.75(13) . .
In3 As2 In2B 104.81(9) . .
In4 As2 In2B 114.11(7) . .
C14 As3 In1 107.65(13) . .
C14 As3 In4 113.91(14) . .
In1 As3 In4 111.594(18) . .
C14 As3 In3 108.43(15) . 3_777
In1 As3 In3 123.55(2) . 3_777
In4 As3 In3 91.164(15) . 3_777
C18 As4 In1 107.23(14) . .
C18 As4 In3 111.22(12) . .
In1 As4 In3 113.641(18) . .
C18 As4 In4 108.71(13) . 3_777
In1 As4 In4 124.343(17) . 3_777
In3 As4 In4 90.749(15) . 3_777
C1 In1 As3 118.31(13) . .
C1 In1 As4 117.98(15) . .
As3 In1 As4 102.871(16) . .
C1 In1 As1B 109.59(13) . .
As3 In1 As1B 97.98(5) . .
As4 In1 As1B 107.95(6) . .
C1 In1 As1A 111.92(13) . .
As3 In1 As1A 107.49(8) . .
As4 In1 As1A 95.47(10) . .
C2A In2A C3A 121.8(11) . .
C2A In2A As2 113.8(7) . .
C3A In2A As2 111.3(6) . .
C2A In2A As1A 111.4(8) . .
C3A In2A As1A 102.5(7) . .
As2 In2A As1A 91.04(18) . .
C3B In2B C2B 123.7(4) . .
C3B In2B As2 112.1(3) . .
C2B In2B As2 110.3(3) . .
C3B In2B As1B 106.3(2) . .
C2B In2B As1B 106.1(3) . .
As2 In2B As1B 93.61(6) . .
C4 In3 As2 112.68(15) . .
C4 In3 As4 117.80(13) . .
As2 In3 As4 108.180(17) . .
C4 In3 As3 115.74(16) . 3_777
As2 In3 As3 111.307(17) . 3_777
As4 In3 As3 88.858(15) . 3_777
C5 In4 As2 110.99(13) . .
C5 In4 As3 116.83(15) . .
As2 In4 As3 110.226(16) . .
C5 In4 As4 118.53(15) . 3_777
As2 In4 As4 109.858(17) . 3_777
As3 In4 As4 88.493(15) . 3_777
C91 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C91 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C90 C91 C92 119.1(14) . .
C90 C91 C96 120.6(14) . .
C92 C91 C96 120.0 . .
C93 C92 C91 120.0 . .
C93 C92 H92 120.0 . .
C91 C92 H92 120.0 . .
C94 C93 C92 120.0 . .
C94 C93 H93 120.0 . .
C92 C93 H93 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95 120.0 . .
C96 C95 H95 120.0 . .
C95 C96 C91 120.0 . .
C95 C96 H96 120.0 . .
C91 C96 H96 120.0 . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 C86 120.0 . .
C82 C81 C80 118.7(6) . .
C86 C81 C80 118.3(6) . .
C81 C82 C83 120.0 . .
C81 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C84 C83 C82 120.0 . .
C84 C83 H83 120.0 . .
C82 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C85 C86 C81 120.0 . .
C85 C86 H86 120.0 . .
C81 C86 H86 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 In1 2.175(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2A In2A 2.17(2) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A In2A 2.207(19) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C2B In2B 2.177(10) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C3B In2B 2.173(8) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4 In3 2.186(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 In4 2.180(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6A C9A 1.531(10) .
C6A C7A 1.533(10) .
C6A C8A 1.537(10) .
C6A As1A 1.97(2) .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C6B C9B 1.511(8) .
C6B C7B 1.523(8) .
C6B C8B 1.524(8) .
C6B As1B 2.035(11) .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10 C11 1.521(6) .
C10 C13 1.522(6) .
C10 C12 1.537(7) .
C10 As2 2.026(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.512(7) .
C14 C16 1.523(7) .
C14 C17 1.527(7) .
C14 As3 2.022(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.525(7) .
C18 C21 1.527(6) .
C18 C20 1.527(6) .
C18 As4 2.020(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
As1A In2A 2.690(7) .
As1A In1 2.797(2) .
As1A H1 1.44(13) .
As1B In1 2.6641(10) .
As1B In2B 2.684(2) .
As1B H2 1.33(9) .
As2 In3 2.6218(6) .
As2 In2A 2.633(4) .
As2 In4 2.6338(5) .
As2 In2B 2.680(2) .
As3 In1 2.6202(5) .
As3 In4 2.6587(5) .
As3 In3 2.6653(5) 3_777
As4 In1 2.6327(6) .
As4 In3 2.6595(5) .
As4 In4 2.6835(5) 3_777
In3 As3 2.6653(5) 3_777
In4 As4 2.6835(5) 3_777
C90 C91 1.39(3) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C92 H92 0.9500 .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 H96 0.9500 .
C80 C81 1.449(6) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 H86 0.9500 .
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
C90 C91 C92 C93 174.0(17) . . . .
C96 C91 C92 C93 0.0 . . . .
C91 C92 C93 C94 0.0 . . . .
C92 C93 C94 C95 0.0 . . . .
C93 C94 C95 C96 0.0 . . . .
C94 C95 C96 C91 0.0 . . . .
C90 C91 C96 C95 -173.9(17) . . . .
C92 C91 C96 C95 0.0 . . . .
C86 C81 C82 C83 0.0 . . . .
C80 C81 C82 C83 -159.9(12) . . . .
C81 C82 C83 C84 0.0 . . . .
C82 C83 C84 C85 0.0 . . . .
C83 C84 C85 C86 0.0 . . . .
C84 C85 C86 C81 0.0 . . . .
C82 C81 C86 C85 0.0 . . . .
C80 C81 C86 C85 159.9(12) . . . .
