# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_sz02110a
_database_code_depnum_ccdc_archive 'CCDC 2176473'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H72 As2'
_chemical_formula_sum            'C36 H72 As2'
_chemical_formula_weight         654.77
_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 0.0181 0.0091 '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 -0.9300 1.0051 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2624(6)
_cell_length_b                   9.3808(6)
_cell_length_c                   25.6699(17)
_cell_angle_alpha                85.931(2)
_cell_angle_beta                 83.106(2)
_cell_angle_gamma                61.125(2)
_cell_volume                     1938.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      65.155
_cell_measurement_theta_min      5.207
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.3795
_exptl_absorpt_correction_T_min  0.2800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.7378.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26789
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        65.585
_diffrn_reflns_theta_max         65.585
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6004
_reflns_number_total             6586
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.048
_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)+(0.0523P)²+0.5141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C24(H24A,H24B), C13(H13A,H13B), C6(H6A,H6B), C5(H5A,H5B),
 C12(H12A,H12B), C36(H36A,H36B), C3(H3A,H3B), C17(H17A,H17B), C20(H20A,H20B),
 C14(H14A,H14B), C23(H23A,H23B), C16(H16A,H16B), C19(H19A,H19B), C4(H4A,H4B),
 C11(H11A,H11B), C1(H1A,H1B), C9(H9A,H9B), C22(H22A,H22B), C18(H18A,H18B),
 C21(H21A,H21B), C25(H25A,H25B), C31(H31A,H31B), C8(H8A,H8B), C15(H15A,H15B),
 C28(H28A,H28B), C35(H35A,H35B), C7(H7A,H7B), C33(H33A,H33B), C10(H10A,H10B),
 C34(H34A,H34B), C30(H30A,H30B), C29(H29A,H29B), C27(H27A,H27B), C32(H32A,H32B),
  C26(H26A,H26B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
As1 As 0.83238(2) 0.84136(2) 0.53259(2) 0.02649(8) Uani 1 1 d . . . . .
As2 As 0.68421(2) 0.65342(2) 0.96519(2) 0.02609(8) Uani 1 1 d . . . . .
C2 C 0.5312(2) 0.8074(2) 0.55403(7) 0.0307(4) Uani 1 1 d . . . . .
H2A H 0.607915 0.688837 0.554917 0.037 Uiso 1 1 calc R U . . .
H2B H 0.507422 0.839722 0.517177 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9002(2) 0.5167(2) 0.92500(7) 0.0308(4) Uani 1 1 d . . . . .
H24A H 0.885174 0.531271 0.887099 0.037 Uiso 1 1 calc R U . . .
H24B H 0.978752 0.555505 0.931317 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9575(2) 0.6330(2) 0.57041(7) 0.0320(4) Uani 1 1 d . . . . .
H13A H 0.932709 0.653276 0.608594 0.038 Uiso 1 1 calc R U . . .
H13B H 0.917458 0.557079 0.562476 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2712(2) 0.7176(2) 0.73023(7) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.337008 0.598676 0.724830 0.034 Uiso 1 1 calc R U . . .
H6B H 0.339598 0.751964 0.747280 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2354(2) 0.8031(2) 0.67682(7) 0.0293(4) Uani 1 1 d . . . . .
H5A H 0.169047 0.922114 0.681851 0.035 Uiso 1 1 calc R U . . .
H5B H 0.169408 0.767320 0.659095 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5495(2) 0.5996(2) 0.92445(7) 0.0283(4) Uani 1 1 d . . . . .
H12A H 0.569675 0.622603 0.886833 0.034 Uiso 1 1 calc R U . . .
H12B H 0.586254 0.481594 0.928426 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6372(2) 0.8593(2) 0.92684(7) 0.0300(4) Uani 1 1 d . . . . .
H36A H 0.674291 0.835355 0.889171 0.036 Uiso 1 1 calc R U . . .
H36B H 0.515870 0.932097 0.929989 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3693(2) 0.8427(2) 0.58749(7) 0.0306(4) Uani 1 1 d . . . . .
H3A H 0.299160 0.961965 0.590851 0.037 Uiso 1 1 calc R U . . .
H3B H 0.308757 0.801669 0.569161 0.037 Uiso 1 1 calc R U . . .
C17 C 1.3051(2) 0.2393(2) 0.67446(7) 0.0320(4) Uani 1 1 d . . . . .
H17A H 1.424581 0.176474 0.662497 0.038 Uiso 1 1 calc R U . . .
H17B H 1.251031 0.176162 0.666002 0.038 Uiso 1 1 calc R U . . .
C20 C 1.3263(2) 0.1195(2) 0.82450(7) 0.0331(4) Uani 1 1 d . . . . .
H20A H 1.374509 0.009511 0.840936 0.040 Uiso 1 1 calc R U . . .
H20B H 1.395134 0.169113 0.831339 0.040 Uiso 1 1 calc R U . . .
C14 C 1.1450(2) 0.5504(2) 0.55713(7) 0.0306(4) Uani 1 1 d . . . . .
H14A H 1.186249 0.624169 0.566228 0.037 Uiso 1 1 calc R U . . .
H14B H 1.170358 0.532453 0.518823 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9762(2) 0.3359(2) 0.93896(7) 0.0305(4) Uani 1 1 d . . . . .
H23A H 0.900847 0.295479 0.930530 0.037 Uiso 1 1 calc R U . . .
H23B H 0.984702 0.321897 0.977253 0.037 Uiso 1 1 calc R U . . .
C16 C 1.2306(2) 0.4022(2) 0.64495(7) 0.0318(4) Uani 1 1 d . . . . .
H16A H 1.290591 0.461450 0.651576 0.038 Uiso 1 1 calc R U . . .
H16B H 1.113599 0.468181 0.659169 0.038 Uiso 1 1 calc R U . . .
C19 C 1.3363(2) 0.1017(2) 0.76496(7) 0.0349(4) Uani 1 1 d . . . . .
H19A H 1.451664 0.023680 0.752164 0.042 Uiso 1 1 calc R U . . .
H19B H 1.264871 0.055145 0.757961 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3953(2) 0.7656(2) 0.64210(7) 0.0325(4) Uani 1 1 d . . . . .
H4A H 0.459164 0.803869 0.659843 0.039 Uiso 1 1 calc R U . . .
H4B H 0.462826 0.646050 0.638579 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3641(2) 0.6938(2) 0.94108(7) 0.0303(4) Uani 1 1 d . . . . .
H11A H 0.327407 0.811903 0.937586 0.036 Uiso 1 1 calc R U . . .
H11B H 0.343492 0.669541 0.978547 0.036 Uiso 1 1 calc R U . . .
C1 C 0.6162(2) 0.8966(2) 0.57247(7) 0.0300(4) Uani 1 1 d . . . . .
H1A H 0.632958 0.870064 0.610031 0.036 Uiso 1 1 calc R U . . .
H1B H 0.542241 1.015336 0.569359 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2513(2) 0.7172(2) 0.85226(7) 0.0296(4) Uani 1 1 d . . . . .
H9A H 0.199627 0.837443 0.852463 0.036 Uiso 1 1 calc R U . . .
H9B H 0.365068 0.674706 0.834641 0.036 Uiso 1 1 calc R U . . .
C22 C 1.1483(2) 0.2316(2) 0.91023(7) 0.0322(4) Uani 1 1 d . . . . .
H22A H 1.221459 0.276349 0.917091 0.039 Uiso 1 1 calc R U . . .
H22B H 1.195008 0.119848 0.925244 0.039 Uiso 1 1 calc R U . . .
C18 C 1.2841(2) 0.2604(2) 0.73403(7) 0.0348(4) Uani 1 1 d . . . . .
H18A H 1.350658 0.310691 0.742691 0.042 Uiso 1 1 calc R U . . .
H18B H 1.166441 0.336081 0.745098 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1512(2) 0.2221(2) 0.85097(7) 0.0297(4) Uani 1 1 d . . . . .
H21A H 1.103518 0.333568 0.835645 0.036 Uiso 1 1 calc R U . . .
H21B H 1.080859 0.174527 0.843733 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8841(2) 0.9768(2) 0.57440(7) 0.0299(4) Uani 1 1 d . . . . .
H25A H 0.861285 0.957051 0.612127 0.036 Uiso 1 1 calc R U . . .
H25B H 1.003722 0.942637 0.567525 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7854(2) 1.2262(2) 0.77327(7) 0.0314(4) Uani 1 1 d . . . . .
H31A H 0.907613 1.161932 0.771946 0.038 Uiso 1 1 calc R U . . .
H31B H 0.745858 1.162859 0.755644 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1522(2) 0.6687(2) 0.82101(7) 0.0314(4) Uani 1 1 d . . . . .
H8A H 0.045411 0.694890 0.841750 0.038 Uiso 1 1 calc R U . . .
H8B H 0.213821 0.549377 0.816167 0.038 Uiso 1 1 calc R U . . .
C15 C 1.2372(2) 0.3871(2) 0.58578(7) 0.0314(4) Uani 1 1 d . . . . .
H15A H 1.189024 0.316899 0.579190 0.038 Uiso 1 1 calc R U . . .
H15B H 1.354620 0.332617 0.570923 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7629(2) 1.2693(2) 0.65318(7) 0.0318(4) Uani 1 1 d . . . . .
H28A H 0.807214 1.156422 0.667169 0.038 Uiso 1 1 calc R U . . .
H28B H 0.640497 1.319777 0.656821 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7205(2) 0.9488(2) 0.94633(7) 0.0314(4) Uani 1 1 d . . . . .
H35A H 0.684834 0.971494 0.984118 0.038 Uiso 1 1 calc R U . . .
H35B H 0.842010 0.876978 0.942595 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1168(2) 0.7523(2) 0.76692(7) 0.0325(4) Uani 1 1 d . . . . .
H7A H 0.049311 0.716312 0.750091 0.039 Uiso 1 1 calc R U . . .
H7B H 0.050092 0.871383 0.771830 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7565(2) 1.0884(2) 0.85986(7) 0.0299(4) Uani 1 1 d . . . . .
H33A H 0.878571 1.023851 0.859085 0.036 Uiso 1 1 calc R U . . .
H33B H 0.717944 1.026182 0.841199 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2603(2) 0.6532(2) 0.90878(7) 0.0309(4) Uani 1 1 d . . . . .
H10A H 0.307455 0.533445 0.908310 0.037 Uiso 1 1 calc R U . . .
H10B H 0.146381 0.698915 0.926489 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6810(2) 1.1086(2) 0.91701(7) 0.0320(4) Uani 1 1 d . . . . .
H34A H 0.721766 1.168726 0.935785 0.038 Uiso 1 1 calc R U . . .
H34B H 0.559223 1.175706 0.917739 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7396(2) 1.3857(2) 0.74333(7) 0.0341(4) Uani 1 1 d . . . . .
H30A H 0.777742 1.449635 0.761334 0.041 Uiso 1 1 calc R U . . .
H30B H 0.617462 1.449237 0.744345 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8141(2) 1.3641(2) 0.68575(7) 0.0335(4) Uani 1 1 d . . . . .
H29A H 0.780042 1.472987 0.669354 0.040 Uiso 1 1 calc R U . . .
H29B H 0.936383 1.306922 0.684852 0.040 Uiso 1 1 calc R U . . .
C27 C 0.8241(2) 1.2644(2) 0.59518(7) 0.0334(4) Uani 1 1 d . . . . .
H27A H 0.945515 1.222278 0.591824 0.040 Uiso 1 1 calc R U . . .
H27B H 0.772763 1.376845 0.580639 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7125(2) 1.2494(2) 0.83067(7) 0.0303(4) Uani 1 1 d . . . . .
H32A H 0.754055 1.310433 0.848593 0.036 Uiso 1 1 calc R U . . .
H32B H 0.590467 1.315406 0.832110 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7852(2) 1.1585(2) 0.56246(7) 0.0313(4) Uani 1 1 d . . . . .
H26A H 0.665595 1.192378 0.569060 0.038 Uiso 1 1 calc R U . . .
H26B H 0.808674 1.178238 0.524777 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C13 1.9798(17) . ?
As1 C1 1.9765(17) . ?
As1 C25 1.9746(18) . ?
As2 C24 1.9813(18) . ?
As2 C12 1.9755(18) . ?
As2 C36 1.9773(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(2) . ?
C2 C1 1.525(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.526(2) . ?
C6 C7 1.520(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.525(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.527(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.526(2) . ?
C17 C18 1.533(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.536(2) . ?
C20 C21 1.529(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.535(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.527(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.519(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.531(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.524(2) . ?
C9 C10 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.526(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.521(2) . ?
C31 C32 1.529(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.535(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(3) . ?
C28 C27 1.524(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.524(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(2) . ?
C33 C32 1.525(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.538(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.536(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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 C13 95.24(7) . . ?
C25 As1 C13 97.10(8) . . ?
C25 As1 C1 95.55(8) . . ?
C12 As2 C24 96.61(7) . . ?
C12 As2 C36 95.37(7) . . ?
C36 As2 C24 96.32(7) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.19(15) . . ?
As2 C24 H24A 108.7 . . ?
As2 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 As2 114.02(12) . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
As1 C13 H13A 108.5 . . ?
As1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 As1 114.92(12) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C7 C6 C5 113.96(14) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C6 C5 C4 111.49(14) . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
As2 C12 H12A 108.8 . . ?
As2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 As2 113.63(12) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
As2 C36 H36A 108.7 . . ?
As2 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C35 C36 As2 114.03(12) . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.43(14) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.23(15) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H20A C20 H20B 107.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C21 C20 C19 114.75(15) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C13 C14 C15 113.49(15) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C24 C23 C22 113.91(15) . . ?
H23A C23 H23B 107.7 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C17 C16 C15 113.98(15) . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C18 C19 C20 114.14(16) . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 C5 114.45(14) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C12 C11 C10 113.29(14) . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
As1 C1 H1A 108.8 . . ?
As1 C1 H1B 108.8 . . ?
C2 C1 As1 113.65(12) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
H9A C9 H9B 107.8 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 112.79(14) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C21 C22 C23 114.93(14) . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 C17 113.57(15) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 C20 112.44(14) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
As1 C25 H25A 108.9 . . ?
As1 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 As1 113.44(12) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C30 C31 C32 113.32(15) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C9 C8 C7 114.44(15) . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 C14 113.83(15) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 C29 113.00(15) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C34 C35 C36 113.47(15) . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C6 C7 C8 114.13(14) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.66(14) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 C11 114.57(15) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C35 C34 C33 114.26(15) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C31 C30 C29 113.84(15) . . ?
H30A C30 H30B 107.7 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C28 C29 C30 114.19(16) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C28 C27 C26 113.73(15) . . ?
H27A C27 H27B 107.7 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 C31 112.70(15) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C25 C26 C27 113.62(14) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?

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
As1 C13 C14 C15 -178.21(12) . . . . ?
As1 C25 C26 C27 179.58(12) . . . . ?
As2 C24 C23 C22 -176.47(12) . . . . ?
As2 C12 C11 C10 179.16(12) . . . . ?
As2 C36 C35 C34 -179.08(12) . . . . ?
C2 C3 C4 C5 178.27(16) . . . . ?
C24 C23 C22 C21 -66.4(2) . . . . ?
C13 C14 C15 C16 -67.9(2) . . . . ?
C6 C5 C4 C3 178.22(16) . . . . ?
C5 C6 C7 C8 -179.08(16) . . . . ?
C12 C11 C10 C9 -70.8(2) . . . . ?
C36 C35 C34 C33 -68.7(2) . . . . ?
C3 C2 C1 As1 176.25(12) . . . . ?
C17 C16 C15 C14 173.36(16) . . . . ?
C20 C19 C18 C17 176.36(16) . . . . ?
C23 C22 C21 C20 178.88(16) . . . . ?
C16 C17 C18 C19 172.36(16) . . . . ?
C19 C20 C21 C22 178.43(16) . . . . ?
C1 C2 C3 C4 -70.9(2) . . . . ?
C9 C8 C7 C6 60.2(2) . . . . ?
C18 C17 C16 C15 -175.68(16) . . . . ?
C21 C20 C19 C18 64.9(2) . . . . ?
C31 C30 C29 C28 59.4(2) . . . . ?
C8 C9 C10 C11 177.88(15) . . . . ?
C28 C27 C26 C25 -69.4(2) . . . . ?
C7 C6 C5 C4 179.13(16) . . . . ?
C10 C9 C8 C7 170.86(15) . . . . ?
C34 C33 C32 C31 -178.44(16) . . . . ?
C30 C31 C32 C33 178.80(16) . . . . ?
C29 C28 C27 C26 175.56(15) . . . . ?
C27 C28 C29 C30 174.20(15) . . . . ?
C32 C31 C30 C29 179.23(16) . . . . ?
C32 C33 C34 C35 178.62(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT094_sz02110a            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.38 Report
RESPONSE: The crystal used was very small. The reflections indicated
presence of possible twin/crack/satellite crystal. To resolve this 
the data was collected at a crystal to detector distance of 120 mm.
Slightly large residual electron density peaks were found close to 
both As1 and As2 atoms. No efforts were made to resolve and use the 
twin/crack/satellite reflections.
;
_vrf_PLAT601_sz02110a            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         59 Ang**3
RESPONSE: No residual electron density were found in the voids. Our 
efforts to MASK the data using OLEX2 also concurred there were no 
electron density in the void space.
;
_vrf_PLAT911_sz02110a            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.591         88 Report
RESPONSE: The crystal used was very small. The reflections indicated
presence of possible twin/crack/satellite crystal. To resolve this 
the data was collected at a crystal to detector distance of 120 mm.
Data collection was carried out for 4 days, given the size of the 
crystal and the data collection distance. No efforts were made to 
collect the missing reflections.
;
_exptl_crystal_recrystallization_method 'Slow evaporation'
####################################################################### 
# 
# 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_sz02136
_database_code_depnum_ccdc_archive 'CCDC 2176474'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H84 As2 O2, 4(H2 O)'
_chemical_formula_sum            'C42 H92 As2 O6'
_chemical_formula_weight         842.99
_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 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6319(6)
_cell_length_b                   13.4245(10)
_cell_length_c                   20.7781(15)
_cell_angle_alpha                72.297(2)
_cell_angle_beta                 84.548(2)
_cell_angle_gamma                88.073(2)
_cell_volume                     2283.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      65.325
_cell_measurement_theta_min      4.486
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.4649
_exptl_absorpt_correction_T_min  0.3677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1167 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.7909.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30552
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.565
_diffrn_reflns_theta_max         65.565
_diffrn_reflns_theta_min         3.456
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7296
_reflns_number_total             7756
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.169
_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)+(0.0133P)²+17.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9765(7)
 0.0235(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Riding coordinates:
 O1W(H3WA,H1WA), O3W(H1WB,H3WB)
3.b Free rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
As1 As 0.85257(7) 0.47560(5) 0.08830(3) 0.01887(17) Uani 1 1 d . . . . .
As2 As 0.33720(7) 0.05976(5) 0.92517(3) 0.02208(18) Uani 1 1 d . . . . .
O1 O 0.8065(4) 0.5117(3) 0.00785(18) 0.0218(8) Uani 1 1 d . . . . .
O2 O 0.2919(5) -0.0082(3) 1.00620(19) 0.0263(9) Uani 1 1 d . . . . .
C1 C 1.0070(7) 0.5674(5) 0.1029(3) 0.0262(13) Uani 1 1 d . . . . .
H1A H 1.106917 0.528859 0.109577 0.031 Uiso 1 1 calc R U . . .
H1B H 1.023334 0.627760 0.061410 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9653(7) 0.6089(5) 0.1633(3) 0.0268(13) Uani 1 1 d . . . . .
H2A H 0.857357 0.636259 0.161079 0.032 Uiso 1 1 calc R U . . .
H2B H 1.034805 0.668139 0.159131 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9781(7) 0.5278(5) 0.2325(3) 0.0267(13) Uani 1 1 d . . . . .
H3A H 0.945307 0.459113 0.230256 0.032 Uiso 1 1 calc R U . . .
H3B H 1.088578 0.521545 0.242392 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8807(8) 0.5531(5) 0.2910(3) 0.0273(13) Uani 1 1 d . . . . .
H4A H 0.911728 0.622591 0.292571 0.033 Uiso 1 1 calc R U . . .
H4B H 0.769945 0.557711 0.281659 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8960(7) 0.4741(5) 0.3601(3) 0.0280(13) Uani 1 1 d . . . . .
H5A H 0.887274 0.403028 0.355917 0.034 Uiso 1 1 calc R U . . .
H5B H 1.001232 0.480340 0.373641 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7776(8) 0.4855(5) 0.4156(3) 0.0304(14) Uani 1 1 d . . . . .
H6A H 0.673098 0.471314 0.404534 0.036 Uiso 1 1 calc R U . . .
H6B H 0.778175 0.558758 0.416441 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8046(8) 0.4137(5) 0.4857(3) 0.0311(14) Uani 1 1 d . . . . .
H7A H 0.815231 0.341127 0.483498 0.037 Uiso 1 1 calc R U . . .
H7B H 0.904581 0.432830 0.498459 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6791(8) 0.4161(5) 0.5409(3) 0.0330(14) Uani 1 1 d . . . . .
H8A H 0.581964 0.388103 0.531445 0.040 Uiso 1 1 calc R U . . .
H8B H 0.659163 0.489633 0.539668 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7189(7) 0.3539(5) 0.6114(3) 0.0301(14) Uani 1 1 d . . . . .
H9A H 0.810595 0.386152 0.622136 0.036 Uiso 1 1 calc R U . . .
H9B H 0.749165 0.282227 0.611049 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5897(7) 0.3462(5) 0.6674(3) 0.0294(13) Uani 1 1 d . . . . .
H10A H 0.504046 0.304194 0.660693 0.035 Uiso 1 1 calc R U . . .
H10B H 0.548470 0.417235 0.663632 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6397(7) 0.2972(5) 0.7387(3) 0.0295(14) Uani 1 1 d . . . . .
H11A H 0.694949 0.230690 0.740652 0.035 Uiso 1 1 calc R U . . .
H11B H 0.713942 0.344645 0.748069 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5052(7) 0.2757(5) 0.7937(3) 0.0259(13) Uani 1 1 d . . . . .
H12A H 0.436736 0.222685 0.786905 0.031 Uiso 1 1 calc R U . . .
H12B H 0.443492 0.340677 0.788551 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5543(8) 0.2370(5) 0.8657(3) 0.0282(13) Uani 1 1 d . . . . .
H13A H 0.597265 0.287084 0.874182 0.034 Uiso 1 1 calc R U . . .
H13B H 0.622064 0.188954 0.867789 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4215(8) 0.1948(5) 0.9206(3) 0.0314(14) Uani 1 1 d . . . . .
H14A H 0.335659 0.246674 0.913348 0.038 Uiso 1 1 calc R U . . .
H14B H 0.458988 0.189171 0.965156 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6675(7) 0.4893(5) 0.1447(3) 0.0260(13) Uani 1 1 d . . . . .
H15A H 0.695691 0.476264 0.191673 0.031 Uiso 1 1 calc R U . . .
H15B H 0.629547 0.562351 0.128747 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5360(7) 0.4171(5) 0.1461(3) 0.0243(12) Uani 1 1 d . . . . .
H16A H 0.577649 0.345308 0.153156 0.029 Uiso 1 1 calc R U . . .
H16B H 0.491789 0.439571 0.101617 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4058(7) 0.4159(5) 0.2024(3) 0.0276(13) Uani 1 1 d . . . . .
H17A H 0.370486 0.488607 0.197299 0.033 Uiso 1 1 calc R U . . .
H17B H 0.316240 0.376396 0.196383 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4546(7) 0.3676(5) 0.2736(3) 0.0275(13) Uani 1 1 d . . . . .
H18A H 0.537797 0.410850 0.280975 0.033 Uiso 1 1 calc R U . . .
H18B H 0.498822 0.297247 0.277345 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3223(7) 0.3573(5) 0.3297(3) 0.0286(13) Uani 1 1 d . . . . .
H19A H 0.284173 0.428181 0.328501 0.034 Uiso 1 1 calc R U . . .
H19B H 0.235250 0.319336 0.320110 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3680(7) 0.3007(5) 0.4004(3) 0.0309(14) Uani 1 1 d . . . . .
H20A H 0.450676 0.340935 0.411208 0.037 Uiso 1 1 calc R U . . .
H20B H 0.411707 0.231342 0.401056 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2326(7) 0.2859(5) 0.4550(3) 0.0309(14) Uani 1 1 d . . . . .
H21A H 0.193044 0.355775 0.455495 0.037 Uiso 1 1 calc R U . . .
H21B H 0.147744 0.249900 0.442158 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2688(7) 0.2247(5) 0.5261(3) 0.0302(14) Uani 1 1 d . . . . .
H22A H 0.351280 0.261345 0.539936 0.036 Uiso 1 1 calc R U . . .
H22B H 0.309878 0.154970 0.525957 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1287(7) 0.2105(5) 0.5778(3) 0.0308(14) Uani 1 1 d . . . . .
H23A H 0.046567 0.174605 0.563168 0.037 Uiso 1 1 calc R U . . .
H23B H 0.088178 0.280548 0.577283 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1565(8) 0.1495(5) 0.6502(3) 0.0326(14) Uani 1 1 d . . . . .
H24A H 0.241584 0.182873 0.664818 0.039 Uiso 1 1 calc R U . . .
H24B H 0.190245 0.077569 0.651940 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0118(7) 0.1442(6) 0.6991(3) 0.0331(14) Uani 1 1 d . . . . .
H25A H -0.073457 0.114197 0.682296 0.040 Uiso 1 1 calc R U . . .
H25B H -0.019034 0.216656 0.697274 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0238(8) 0.0816(5) 0.7732(3) 0.0328(14) Uani 1 1 d . . . . .
H26A H 0.037118 0.006681 0.776721 0.039 Uiso 1 1 calc R U . . .
H26B H -0.074583 0.089393 0.799891 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1594(7) 0.1164(5) 0.8037(3) 0.0275(13) Uani 1 1 d . . . . .
H27A H 0.159770 0.193635 0.791313 0.033 Uiso 1 1 calc R U . . .
H27B H 0.258768 0.093892 0.784229 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1480(7) 0.0700(5) 0.8814(3) 0.0279(13) Uani 1 1 d . . . . .
H28A H 0.103456 -0.000999 0.893475 0.033 Uiso 1 1 calc R U . . .
H28B H 0.072984 0.113008 0.900758 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9258(7) 0.3330(4) 0.1068(3) 0.0245(12) Uani 1 1 d . . . . .
H29A H 0.839887 0.290823 0.100498 0.029 Uiso 1 1 calc R U . . .
H29B H 1.011185 0.331769 0.071680 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9848(7) 0.2770(5) 0.1761(3) 0.0249(12) Uani 1 1 d . . . . .
H30A H 1.042938 0.213428 0.173227 0.030 Uiso 1 1 calc R U . . .
H30B H 1.058291 0.323487 0.186852 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8555(7) 0.2456(5) 0.2339(3) 0.0238(12) Uani 1 1 d . . . . .
H31A H 0.799480 0.309468 0.237544 0.029 Uiso 1 1 calc R U . . .
H31B H 0.780341 0.200985 0.222365 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9120(7) 0.1871(5) 0.3025(3) 0.0290(13) Uani 1 1 d . . . . .
H32A H 0.955451 0.118633 0.300940 0.035 Uiso 1 1 calc R U . . .
H32B H 0.996671 0.227424 0.311740 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7837(7) 0.1693(5) 0.3601(3) 0.0290(13) Uani 1 1 d . . . . .
H33A H 0.745360 0.238156 0.363277 0.035 Uiso 1 1 calc R U . . .
H33B H 0.695925 0.133876 0.348872 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8313(8) 0.1048(5) 0.4291(3) 0.0313(14) Uani 1 1 d . . . . .
H34A H 0.858748 0.033277 0.427598 0.038 Uiso 1 1 calc R U . . .
H34B H 0.925647 0.135996 0.438542 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7066(8) 0.0977(5) 0.4864(3) 0.0321(14) Uani 1 1 d . . . . .
H35A H 0.686943 0.168562 0.490684 0.038 Uiso 1 1 calc R U . . .
H35B H 0.609099 0.073568 0.474505 0.038 Uiso 1 1 calc R U . . .
C36 C 0.7451(8) 0.0254(5) 0.5542(3) 0.0320(14) Uani 1 1 d . . . . .
H36A H 0.846952 0.045776 0.564501 0.038 Uiso 1 1 calc R U . . .
H36B H 0.755852 -0.046742 0.551150 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6251(8) 0.0257(5) 0.6122(3) 0.0316(14) Uani 1 1 d . . . . .
H37A H 0.619361 0.097004 0.616878 0.038 Uiso 1 1 calc R U . . .
H37B H 0.522175 0.010047 0.600331 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6554(8) -0.0508(5) 0.6800(3) 0.0313(14) Uani 1 1 d . . . . .
H38A H 0.655193 -0.122656 0.676440 0.038 Uiso 1 1 calc R U . . .
H38B H 0.760154 -0.037593 0.691303 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5372(8) -0.0439(5) 0.7368(3) 0.0303(14) Uani 1 1 d . . . . .
H39A H 0.432596 -0.055751 0.724778 0.036 Uiso 1 1 calc R U . . .
H39B H 0.538433 0.028068 0.740240 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5612(8) -0.1199(5) 0.8058(3) 0.0329(15) Uani 1 1 d . . . . .
H40A H 0.669059 -0.113104 0.816426 0.039 Uiso 1 1 calc R U . . .
H40B H 0.548508 -0.192069 0.804206 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4472(8) -0.1017(5) 0.8627(3) 0.0293(13) Uani 1 1 d . . . . .
H41A H 0.340421 -0.093072 0.848065 0.035 Uiso 1 1 calc R U . . .
H41B H 0.448244 -0.163312 0.903597 0.035 Uiso 1 1 calc R U . . .
C42 C 0.4924(7) -0.0053(5) 0.8794(3) 0.0304(14) Uani 1 1 d . . . . .
H42A H 0.524881 0.040004 0.842557 0.037 Uiso 1 1 calc R U . . .
H42B H 0.568712 -0.021456 0.903712 0.037 Uiso 1 1 calc R U . . .
O1W O 0.3548(5) -0.3510(3) 1.0169(2) 0.0318(10) Uani 1 1 d . . . . .
H3WA H 0.176108 0.096739 1.040842 0.048 Uiso 1 1 d R U . . .
H1WA H 0.289568 -0.302261 1.017082 0.048 Uiso 1 1 d R U . . .
O2W O 0.3423(5) 0.3084(3) 1.0488(2) 0.0317(10) Uani 1 1 d G . . . .
H2WA H 0.425359 0.304383 1.024206 0.048 Uiso 1 1 d G U . . .
H2WB H 0.287871 0.359895 1.027788 0.048 Uiso 1 1 d G U . . .
O3W O 0.1307(5) 0.1444(3) 1.0549(2) 0.0344(10) Uani 1 1 d . . . . .
H1WB H 0.321737 -0.409101 1.013975 0.052 Uiso 1 1 d R U . . .
H3WB H 0.193287 0.192949 1.053085 0.052 Uiso 1 1 d R U . . .
O4W O 0.1369(5) -0.1885(3) 1.0176(3) 0.0349(10) Uani 1 1 d G . . . .
H4WA H 0.177613 -0.128586 1.009381 0.052 Uiso 1 1 d G U . . .
H4WB H 0.059147 -0.177277 0.994099 0.052 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O1 1.676(4) . ?
As1 C1 1.951(6) . ?
As1 C15 1.928(6) . ?
As1 C29 1.931(6) . ?
As2 O2 1.669(4) . ?
As2 C14 1.948(6) . ?
As2 C28 1.925(6) . ?
As2 C42 1.909(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.517(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.523(8) . ?
C13 H13A 0.8500 . ?
C13 H13B 0.8500 . ?
C13 C14 1.529(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.539(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.534(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.528(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.514(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.510(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.508(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.513(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.537(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.511(9) . ?
C42 H42A 0.8500 . ?
C42 H42B 0.8500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8602 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8512 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8501 . ?

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
O1 As1 C1 112.3(2) . . ?
O1 As1 C15 107.6(2) . . ?
O1 As1 C29 105.6(2) . . ?
C15 As1 C1 106.1(3) . . ?
C15 As1 C29 113.0(2) . . ?
C29 As1 C1 112.2(3) . . ?
O2 As2 C14 109.2(2) . . ?
O2 As2 C28 105.8(2) . . ?
O2 As2 C42 113.9(2) . . ?
C28 As2 C14 113.6(3) . . ?
C42 As2 C14 106.1(3) . . ?
C42 As2 C28 108.4(3) . . ?
As1 C1 H1A 108.5 . . ?
As1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 As1 115.2(4) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.4(5) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.4(5) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.5(5) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.0(5) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.4(5) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 115.3(5) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 113.8(5) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C8 C9 C10 115.3(5) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.2(5) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.6(5) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114.3(5) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.7(5) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
As2 C14 H14A 108.2 . . ?
As2 C14 H14B 108.2 . . ?
C13 C14 As2 116.3(4) . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
As1 C15 H15A 108.5 . . ?
As1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 As1 115.2(4) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.4(5) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.8(5) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.1(5) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.1(5) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.2(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 115.7(5) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.2(5) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C22 C23 C24 116.1(5) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.4(5) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.0 . . ?
C24 C25 H25B 108.0 . . ?
C24 C25 C26 117.3(5) . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 112.9(5) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(5) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
As2 C28 H28A 108.0 . . ?
As2 C28 H28B 108.0 . . ?
C27 C28 As2 117.4(4) . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
As1 C29 H29A 107.5 . . ?
As1 C29 H29B 107.5 . . ?
H29A C29 H29B 107.0 . . ?
C30 C29 As1 119.2(4) . . ?
C30 C29 H29A 107.5 . . ?
C30 C29 H29B 107.5 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.8(5) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.3(5) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.8(5) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 114.9(5) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.7(5) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.6(6) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 114.0(6) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C36 115.2(6) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.3(5) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
C38 C39 C40 115.4(5) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C39 C40 C41 112.9(5) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 C40 110.3(5) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
As2 C42 H42A 107.8 . . ?
As2 C42 H42B 107.8 . . ?
C41 C42 As2 117.9(5) . . ?
C41 C42 H42A 107.8 . . ?
C41 C42 H42B 107.8 . . ?
H42A C42 H42B 107.2 . . ?
H1WA O1W H1WB 118.7 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 111.4 . . ?
H4WA O4W H4WB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3W H3WA O2 0.85 1.97 2.822(6) 176.6 . yes
O1W H1WA O4W 0.85 1.99 2.836(6) 179.9 . yes
O1W H1WB O1 0.86 1.98 2.805(6) 161.4 2_656 yes
O3W H3WB O2W 0.85 2.02 2.873(6) 179.9 . yes

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
As1 C1 C2 C3 73.4(6) . . . . ?
As1 C15 C16 C17 168.4(4) . . . . ?
As1 C29 C30 C31 73.4(6) . . . . ?
C1 C2 C3 C4 -157.5(5) . . . . ?
C2 C3 C4 C5 -178.6(5) . . . . ?
C3 C4 C5 C6 -168.0(5) . . . . ?
C4 C5 C6 C7 -173.8(6) . . . . ?
C5 C6 C7 C8 -174.2(6) . . . . ?
C6 C7 C8 C9 -172.9(6) . . . . ?
C7 C8 C9 C10 -174.6(6) . . . . ?
C8 C9 C10 C11 -171.5(6) . . . . ?
C9 C10 C11 C12 -171.7(5) . . . . ?
C10 C11 C12 C13 -174.2(5) . . . . ?
C11 C12 C13 C14 -168.5(5) . . . . ?
C12 C13 C14 As2 72.5(6) . . . . ?
C15 C16 C17 C18 -67.3(7) . . . . ?
C16 C17 C18 C19 -174.9(5) . . . . ?
C17 C18 C19 C20 175.1(5) . . . . ?
C18 C19 C20 C21 -176.7(5) . . . . ?
C19 C20 C21 C22 176.7(6) . . . . ?
C20 C21 C22 C23 -178.7(6) . . . . ?
C21 C22 C23 C24 179.8(6) . . . . ?
C22 C23 C24 C25 176.9(6) . . . . ?
C23 C24 C25 C26 178.0(6) . . . . ?
C24 C25 C26 C27 54.1(8) . . . . ?
C25 C26 C27 C28 167.4(5) . . . . ?
C26 C27 C28 As2 157.3(5) . . . . ?
C29 C30 C31 C32 178.3(5) . . . . ?
C30 C31 C32 C33 172.7(5) . . . . ?
C31 C32 C33 C34 176.0(5) . . . . ?
C32 C33 C34 C35 174.1(6) . . . . ?
C33 C34 C35 C36 174.2(6) . . . . ?
C34 C35 C36 C37 175.3(6) . . . . ?
C35 C36 C37 C38 176.4(6) . . . . ?
C36 C37 C38 C39 177.1(6) . . . . ?
C37 C38 C39 C40 179.3(6) . . . . ?
C38 C39 C40 C41 174.3(6) . . . . ?
C39 C40 C41 C42 -74.2(7) . . . . ?
C40 C41 C42 As2 159.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9765(7)
2 0.0235(7)

_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_sz0295b
_database_code_depnum_ccdc_archive 'CCDC 2176475'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H84 As2 Cl2 Pt'
_chemical_formula_sum            'C42 H84 As2 Cl2 Pt'
_chemical_formula_weight         1004.92
_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 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.3117(5)
_cell_length_b                   13.9045(5)
_cell_length_c                   20.1180(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.2943(13)
_cell_angle_gamma                90
_cell_volume                     4561.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      71.710
_cell_measurement_theta_min      3.450
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    8.619
_exptl_absorpt_correction_T_max  0.3520
_exptl_absorpt_correction_T_min  0.1685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.4787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59120
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.989
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8077
_reflns_number_total             8637
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+3.8123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C33A-C32A \\sim C33-C32
 with sigma of 0.02
 C32-C31 \\sim C32A-C31 \\sim C34-C33A \\sim C34-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C34 \\sim C33 \\sim C32 \\sim C33A \\sim C32A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C31, C34, C33, C32, C33A, C32A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
5. Others
 Sof(H31C)=Sof(H31D)=Sof(H34C)=Sof(H34D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C16(H16A,H16B), C1(H1A,H1B), C15(H15A,H15B),
 C40(H40A,H40B), C2(H2A,H2B), C42(H42A,H42B), C5(H5A,H5B), C14(H14A,H14B),
 C4(H4A,H4B), C3(H3A,H3B), C27(H27A,H27B), C9(H9A,H9B), C39(H39A,H39B),
 C41(H41A,H41B), C6(H6A,H6B), C13(H13A,H13B), C17(H17A,H17B), C21(H21A,H21B),
 C36(H36A,H36B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C26(H26A,H26B),
  C25(H25A,H25B), C30(H30A,H30B), C19(H19A,H19B), C20(H20A,H20B), C24(H24A,
 H24B), C8(H8A,H8B), C22(H22A,H22B), C35(H35A,H35B), C7(H7A,H7B), C18(H18A,
 H18B), C38(H38A,H38B), C37(H37A,H37B), C23(H23A,H23B), C31(H31A,H31B),
 C31(H31C,H31D), C34(H34A,H34B), C34(H34C,H34D), C33(H33A,H33B), C32(H32A,H32B),
  C33A(H33C,H33D), C32A(H32C,H32D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'SHELXT  (Sheldrick, 2015)'
_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
Pt1 Pt 0.65257(2) 0.64012(2) 0.63418(2) 0.02402(5) Uani 1 1 d . . . . .
As2 As 0.68226(2) 0.75711(2) 0.55186(2) 0.02516(7) Uani 1 1 d . . . . .
As1 As 0.62236(2) 0.51509(2) 0.71091(2) 0.02569(7) Uani 1 1 d . . . . .
Cl2 Cl 0.76341(5) 0.68422(6) 0.70079(4) 0.03983(17) Uani 1 1 d . . . . .
Cl1 Cl 0.54207(5) 0.59970(7) 0.56698(4) 0.0476(2) Uani 1 1 d . . . . .
C28 C 0.77795(18) 0.8361(2) 0.57034(14) 0.0309(6) Uani 1 1 d . . . . .
H28A H 0.763970 0.882907 0.605392 0.037 Uiso 1 1 calc R U . . .
H28B H 0.821951 0.794151 0.588724 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5614(2) 0.5568(2) 0.78765(14) 0.0336(6) Uani 1 1 d . . . . .
H29A H 0.548375 0.500209 0.815328 0.040 Uiso 1 1 calc R U . . .
H29B H 0.595972 0.600920 0.814897 0.040 Uiso 1 1 calc R U . . .
C16 C 0.77802(18) 0.4227(2) 0.69307(15) 0.0329(6) Uani 1 1 d . . . . .
H16A H 0.753421 0.367186 0.669111 0.039 Uiso 1 1 calc R U . . .
H16B H 0.784034 0.475789 0.660757 0.039 Uiso 1 1 calc R U . . .
C1 C 0.55785(19) 0.4103(2) 0.67297(14) 0.0311(6) Uani 1 1 d . . . . .
H1A H 0.504582 0.436678 0.656959 0.037 Uiso 1 1 calc R U . . .
H1B H 0.586619 0.385316 0.633769 0.037 Uiso 1 1 calc R U . . .
C15 C 0.72048(18) 0.4546(2) 0.74779(15) 0.0313(6) Uani 1 1 d . . . . .
H15A H 0.749498 0.500515 0.777656 0.038 Uiso 1 1 calc R U . . .
H15B H 0.704792 0.398003 0.774534 0.038 Uiso 1 1 calc R U . . .
C40 C 0.47780(18) 0.9342(2) 0.59488(15) 0.0315(6) Uani 1 1 d . . . . .
H40A H 0.437661 0.890105 0.573365 0.038 Uiso 1 1 calc R U . . .
H40B H 0.483456 0.991223 0.565834 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5411(2) 0.3265(2) 0.71932(15) 0.0358(7) Uani 1 1 d . . . . .
H2A H 0.506754 0.349146 0.756154 0.043 Uiso 1 1 calc R U . . .
H2B H 0.593650 0.303185 0.738839 0.043 Uiso 1 1 calc R U . . .
C42 C 0.59174(19) 0.8461(2) 0.53577(14) 0.0302(6) Uani 1 1 d . . . . .
H42A H 0.610473 0.900578 0.508310 0.036 Uiso 1 1 calc R U . . .
H42B H 0.546827 0.812859 0.511106 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6287(2) 0.1704(2) 0.63701(15) 0.0356(7) Uani 1 1 d . . . . .
H5A H 0.626770 0.118578 0.670701 0.043 Uiso 1 1 calc R U . . .
H5B H 0.660553 0.224285 0.656783 0.043 Uiso 1 1 calc R U . . .
C14 C 0.70329(18) 0.6940(2) 0.46764(14) 0.0306(6) Uani 1 1 d . . . . .
H14A H 0.652981 0.661316 0.450978 0.037 Uiso 1 1 calc R U . . .
H14B H 0.719589 0.742243 0.434240 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5415(2) 0.2050(2) 0.62248(15) 0.0354(7) Uani 1 1 d . . . . .
H4A H 0.509251 0.151038 0.603268 0.042 Uiso 1 1 calc R U . . .
H4B H 0.543154 0.256602 0.588636 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4975(2) 0.2432(2) 0.68367(16) 0.0379(7) Uani 1 1 d . . . . .
H3A H 0.441846 0.264625 0.669672 0.045 Uiso 1 1 calc R U . . .
H3B H 0.491114 0.189717 0.715622 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8119(2) 0.8912(3) 0.51222(16) 0.0385(7) Uani 1 1 d . . . . .
H27A H 0.768950 0.934486 0.493735 0.046 Uiso 1 1 calc R U . . .
H27B H 0.827005 0.845303 0.476905 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7295(2) 0.3593(2) 0.46801(18) 0.0413(8) Uani 1 1 d . . . . .
H9A H 0.760001 0.323975 0.433734 0.050 Uiso 1 1 calc R U . . .
H9B H 0.770043 0.390370 0.498439 0.050 Uiso 1 1 calc R U . . .
C39 C 0.44551(19) 0.9661(2) 0.66214(16) 0.0350(6) Uani 1 1 d . . . . .
H39A H 0.486039 1.009896 0.683540 0.042 Uiso 1 1 calc R U . . .
H39B H 0.440263 0.908930 0.691043 0.042 Uiso 1 1 calc R U . . .
C41 C 0.56024(19) 0.8838(2) 0.60179(14) 0.0302(6) Uani 1 1 d . . . . .
H41A H 0.555170 0.829328 0.633099 0.036 Uiso 1 1 calc R U . . .
H41B H 0.600926 0.929356 0.621084 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6747(2) 0.1325(2) 0.57647(18) 0.0411(8) Uani 1 1 d . . . . .
H6A H 0.634208 0.104800 0.544480 0.049 Uiso 1 1 calc R U . . .
H6B H 0.711574 0.079768 0.591377 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7725(2) 0.6201(2) 0.47840(16) 0.0356(7) Uani 1 1 d . . . . .
H13A H 0.822608 0.654642 0.493446 0.043 Uiso 1 1 calc R U . . .
H13B H 0.756816 0.575941 0.514568 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8623(2) 0.3944(3) 0.72043(17) 0.0392(7) Uani 1 1 d . . . . .
H17A H 0.855980 0.341181 0.752568 0.047 Uiso 1 1 calc R U . . .
H17B H 0.886297 0.449862 0.744884 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9966(2) 0.6019(3) 0.58501(17) 0.0445(8) Uani 1 1 d . . . . .
H21A H 0.944183 0.621282 0.563157 0.053 Uiso 1 1 calc R U . . .
H21B H 1.029917 0.569250 0.551215 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2786(2) 0.8594(3) 0.65420(18) 0.0461(9) Uani 1 1 d . . . . .
H36A H 0.330304 0.822277 0.652674 0.055 Uiso 1 1 calc R U . . .
H36B H 0.237267 0.825319 0.626207 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6764(2) 0.4367(3) 0.43443(18) 0.0440(8) Uani 1 1 d . . . . .
H10A H 0.631320 0.404796 0.409135 0.053 Uiso 1 1 calc R U . . .
H10B H 0.651371 0.476518 0.469357 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7222(2) 0.5029(3) 0.38729(17) 0.0434(8) Uani 1 1 d . . . . .
H11A H 0.743600 0.463256 0.350680 0.052 Uiso 1 1 calc R U . . .
H11B H 0.682178 0.548710 0.367385 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7928(2) 0.5602(3) 0.41724(16) 0.0409(7) Uani 1 1 d . . . . .
H12A H 0.813822 0.603857 0.382693 0.049 Uiso 1 1 calc R U . . .
H12B H 0.837511 0.515030 0.429588 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8873(2) 0.9507(3) 0.53264(18) 0.0470(9) Uani 1 1 d . . . . .
H26A H 0.907998 0.983536 0.492731 0.056 Uiso 1 1 calc R U . . .
H26B H 0.870210 1.000964 0.564293 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9571(2) 0.8932(3) 0.56453(17) 0.0442(8) Uani 1 1 d . . . . .
H25A H 0.936971 0.862456 0.605459 0.053 Uiso 1 1 calc R U . . .
H25B H 1.001518 0.938167 0.577864 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4827(2) 0.6075(3) 0.76726(16) 0.0495(9) Uani 1 1 d . . . . .
H30A H 0.449991 0.564993 0.737394 0.059 Uiso 1 1 calc R U . . .
H30B H 0.496039 0.666501 0.742189 0.059 Uiso 1 1 calc R U . . .
C19 C 0.9401(2) 0.4377(3) 0.61391(18) 0.0457(8) Uani 1 1 d . . . . .
H19A H 0.977558 0.408507 0.581570 0.055 Uiso 1 1 calc R U . . .
H19B H 0.888300 0.453586 0.589705 0.055 Uiso 1 1 calc R U . . .
C20 C 0.9783(2) 0.5306(3) 0.63971(17) 0.0445(8) Uani 1 1 d . . . . .
H20A H 0.940634 0.560881 0.671407 0.053 Uiso 1 1 calc R U . . .
H20B H 1.029986 0.515198 0.664246 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9929(2) 0.8154(3) 0.52024(16) 0.0450(8) Uani 1 1 d . . . . .
H24A H 1.011680 0.845645 0.478713 0.054 Uiso 1 1 calc R U . . .
H24B H 0.949003 0.769042 0.508059 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6781(2) 0.2886(3) 0.50710(17) 0.0436(8) Uani 1 1 d . . . . .
H8A H 0.648857 0.324466 0.541821 0.052 Uiso 1 1 calc R U . . .
H8B H 0.636268 0.260093 0.476628 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0417(2) 0.6918(3) 0.60827(18) 0.0495(9) Uani 1 1 d . . . . .
H22A H 1.092450 0.672256 0.632524 0.059 Uiso 1 1 calc R U . . .
H22B H 1.006831 0.726533 0.640016 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2494(2) 0.8607(3) 0.72594(19) 0.0502(10) Uani 1 1 d . . . . .
H35A H 0.290536 0.894816 0.754128 0.060 Uiso 1 1 calc R U . . .
H35B H 0.197395 0.897312 0.727635 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7261(2) 0.2082(3) 0.53991(18) 0.0457(8) Uani 1 1 d . . . . .
H7A H 0.765793 0.236782 0.572204 0.055 Uiso 1 1 calc R U . . .
H7B H 0.758019 0.175018 0.505481 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9216(2) 0.3631(3) 0.6672(2) 0.0478(9) Uani 1 1 d . . . . .
H18A H 0.898897 0.305073 0.645003 0.057 Uiso 1 1 calc R U . . .
H18B H 0.973979 0.344308 0.689414 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3623(2) 1.0174(3) 0.65724(18) 0.0432(8) Uani 1 1 d . . . . .
H38A H 0.369033 1.077588 0.631628 0.052 Uiso 1 1 calc R U . . .
H38B H 0.345717 1.035419 0.702595 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2931(2) 0.9581(3) 0.62440(18) 0.0465(9) Uani 1 1 d . . . . .
H37A H 0.241611 0.995477 0.626786 0.056 Uiso 1 1 calc R U . . .
H37B H 0.305513 0.949911 0.576787 0.056 Uiso 1 1 calc R U . . .
C23 C 1.0644(2) 0.7608(3) 0.55260(19) 0.0516(9) Uani 1 1 d . . . . .
H23A H 1.104300 0.808169 0.570764 0.062 Uiso 1 1 calc R U . . .
H23B H 1.092281 0.723679 0.517705 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4314(3) 0.6345(3) 0.82722(17) 0.0540(11) Uani 1 1 d D U . . .
H31A H 0.468596 0.655882 0.863870 0.065 Uiso 0.653(9) 1 calc R U P A 1
H31B H 0.401979 0.576653 0.842585 0.065 Uiso 0.653(9) 1 calc R U P A 1
H31C H 0.452592 0.695186 0.846821 0.065 Uiso 0.347(9) 1 calc R U P A 2
H31D H 0.436697 0.583585 0.861412 0.065 Uiso 0.347(9) 1 calc R U P A 2
C34 C 0.2358(3) 0.7614(4) 0.75435(19) 0.0572(11) Uani 1 1 d D U . . .
H34A H 0.190797 0.732224 0.727418 0.069 Uiso 0.653(9) 1 calc R U P A 1
H34B H 0.214236 0.771100 0.799462 0.069 Uiso 0.653(9) 1 calc R U P A 1
H34C H 0.209429 0.716871 0.722008 0.069 Uiso 0.347(9) 1 calc R U P A 2
H34D H 0.204976 0.762564 0.796163 0.069 Uiso 0.347(9) 1 calc R U P A 2
C33 C 0.3037(3) 0.6834(4) 0.7612(2) 0.0372(13) Uani 0.653(9) 1 d D U P A 1
H33A H 0.279325 0.621777 0.775531 0.045 Uiso 0.653(9) 1 calc R U P A 1
H33B H 0.329684 0.673142 0.717815 0.045 Uiso 0.653(9) 1 calc R U P A 1
C32 C 0.3670(3) 0.7165(4) 0.8120(2) 0.0363(13) Uani 0.653(9) 1 d D U P A 1
H32A H 0.339557 0.734734 0.853487 0.044 Uiso 0.653(9) 1 calc R U P A 1
H32B H 0.395626 0.773903 0.794966 0.044 Uiso 0.653(9) 1 calc R U P A 1
C33A C 0.3331(5) 0.7393(7) 0.7665(4) 0.033(2) Uani 0.347(9) 1 d D U P A 2
H33C H 0.360810 0.730616 0.723588 0.040 Uiso 0.347(9) 1 calc R U P A 2
H33D H 0.360126 0.792645 0.791168 0.040 Uiso 0.347(9) 1 calc R U P A 2
C32A C 0.3361(5) 0.6480(6) 0.8066(4) 0.033(2) Uani 0.347(9) 1 d D U P A 2
H32C H 0.316059 0.592756 0.779709 0.039 Uiso 0.347(9) 1 calc R U P A 2
H32D H 0.302074 0.653758 0.846560 0.039 Uiso 0.347(9) 1 calc R U P A 2


_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
Pt1 As2 2.3792(3) . ?
Pt1 As1 2.3837(3) . ?
Pt1 Cl2 2.3089(7) . ?
Pt1 Cl1 2.2984(8) . ?
As2 C28 1.938(3) . ?
As2 C42 1.948(3) . ?
As2 C14 1.945(3) . ?
As1 C29 1.943(3) . ?
As1 C1 1.943(3) . ?
As1 C15 1.941(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.513(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.529(4) . ?
C16 C17 1.521(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.529(4) . ?
C40 C41 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.528(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.524(5) . ?
C5 C6 1.538(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.538(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.534(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.530(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(5) . ?
C9 C8 1.523(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.534(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.543(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.529(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.515(5) . ?
C21 C22 1.519(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.530(5) . ?
C36 C37 1.518(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.529(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.521(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.525(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(5) . ?
C19 C18 1.527(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.526(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.508(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.512(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.535(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.574(6) . ?
C31 C32A 1.611(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C33 1.554(6) . ?
C34 C33A 1.630(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.507(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C32A 1.506(11) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

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
As2 Pt1 As1 176.183(11) . . ?
Cl2 Pt1 As2 93.06(2) . . ?
Cl2 Pt1 As1 89.34(2) . . ?
Cl1 Pt1 As2 85.81(2) . . ?
Cl1 Pt1 As1 91.82(2) . . ?
Cl1 Pt1 Cl2 178.71(3) . . ?
C28 As2 Pt1 115.45(9) . . ?
C28 As2 C42 106.03(14) . . ?
C28 As2 C14 105.41(13) . . ?
C42 As2 Pt1 112.61(9) . . ?
C14 As2 Pt1 109.91(9) . . ?
C14 As2 C42 106.84(12) . . ?
C29 As1 Pt1 114.44(10) . . ?
C1 As1 Pt1 114.23(9) . . ?
C1 As1 C29 104.69(13) . . ?
C15 As1 Pt1 112.52(9) . . ?
C15 As1 C29 104.93(13) . . ?
C15 As1 C1 105.06(13) . . ?
As2 C28 H28A 108.2 . . ?
As2 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C27 C28 As2 116.5(2) . . ?
C27 C28 H28A 108.2 . . ?
C27 C28 H28B 108.2 . . ?
As1 C29 H29A 109.3 . . ?
As1 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 As1 111.7(2) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C17 C16 C15 112.3(3) . . ?
As1 C1 H1A 108.3 . . ?
As1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 As1 115.9(2) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
As1 C15 H15A 109.3 . . ?
As1 C15 H15B 109.3 . . ?
C16 C15 As1 111.4(2) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C41 C40 C39 112.0(2) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.4(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
As2 C42 H42A 109.7 . . ?
As2 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C41 C42 As2 110.01(19) . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C4 C5 C6 115.2(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
As2 C14 H14A 109.9 . . ?
As2 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C13 C14 As2 108.8(2) . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C5 C4 C3 114.0(3) . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C2 C3 C4 114.7(3) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28 C27 C26 111.8(3) . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.7(3) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C40 C39 C38 113.6(3) . . ?
H39A C39 H39B 107.7 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C41 C42 113.1(2) . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115.1(3) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C12 C13 C14 115.0(3) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C16 C17 C18 113.8(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H21A C21 H21B 107.6 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.6(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C37 C36 C35 114.6(3) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.7(3) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 C13 115.5(3) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C25 C26 C27 114.7(3) . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C26 C25 C24 114.8(3) . . ?
H25A C25 H25B 107.6 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.1(3) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C20 C19 C18 115.0(3) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C21 C20 C19 113.2(3) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C25 C24 C23 113.7(3) . . ?
H24A C24 H24B 107.7 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 C9 114.8(3) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 C23 114.5(3) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C34 C35 C36 113.4(3) . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C8 C7 C6 115.6(3) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C17 C18 C19 116.0(3) . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C39 C38 C37 114.8(3) . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C36 C37 C38 115.8(3) . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C24 C23 C22 115.4(3) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C30 C31 H31C 109.3 . . ?
C30 C31 H31D 109.3 . . ?
C30 C31 C32 113.5(3) . . ?
C30 C31 C32A 111.5(4) . . ?
H31A C31 H31B 107.7 . . ?
H31C C31 H31D 108.0 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C32A C31 H31C 109.3 . . ?
C32A C31 H31D 109.3 . . ?
C35 C34 H34A 106.3 . . ?
C35 C34 H34B 106.3 . . ?
C35 C34 H34C 112.8 . . ?
C35 C34 H34D 112.8 . . ?
C35 C34 C33 124.1(4) . . ?
C35 C34 C33A 94.5(5) . . ?
H34A C34 H34B 106.4 . . ?
H34C C34 H34D 110.3 . . ?
C33 C34 H34A 106.3 . . ?
C33 C34 H34B 106.3 . . ?
C33A C34 H34C 112.8 . . ?
C33A C34 H34D 112.8 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C32 C33 C34 108.9(4) . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 C31 110.8(4) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33A H33C 110.8 . . ?
C34 C33A H33D 110.8 . . ?
H33C C33A H33D 108.8 . . ?
C32A C33A C34 105.0(7) . . ?
C32A C33A H33C 110.8 . . ?
C32A C33A H33D 110.8 . . ?
C31 C32A H32C 110.8 . . ?
C31 C32A H32D 110.8 . . ?
C33A C32A C31 104.7(6) . . ?
C33A C32A H32C 110.8 . . ?
C33A C32A H32D 110.8 . . ?
H32C C32A H32D 108.9 . . ?

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
As2 C28 C27 C26 -179.9(3) . . . . ?
As2 C42 C41 C40 -166.3(2) . . . . ?
As2 C14 C13 C12 176.6(2) . . . . ?
As1 C29 C30 C31 176.1(3) . . . . ?
As1 C1 C2 C3 -174.3(2) . . . . ?
C28 C27 C26 C25 56.6(4) . . . . ?
C29 C30 C31 C32 159.8(4) . . . . ?
C29 C30 C31 C32A -157.1(5) . . . . ?
C16 C17 C18 C19 59.7(4) . . . . ?
C1 C2 C3 C4 55.2(4) . . . . ?
C15 C16 C17 C18 -179.5(3) . . . . ?
C40 C39 C38 C37 58.1(4) . . . . ?
C5 C4 C3 C2 57.7(4) . . . . ?
C5 C6 C7 C8 -64.8(4) . . . . ?
C14 C13 C12 C11 -57.8(4) . . . . ?
C4 C5 C6 C7 91.9(4) . . . . ?
C27 C26 C25 C24 61.0(4) . . . . ?
C9 C10 C11 C12 -59.6(4) . . . . ?
C9 C8 C7 C6 -176.7(3) . . . . ?
C39 C40 C41 C42 176.7(3) . . . . ?
C39 C38 C37 C36 53.9(4) . . . . ?
C41 C40 C39 C38 180.0(3) . . . . ?
C6 C5 C4 C3 -179.5(3) . . . . ?
C17 C16 C15 As1 168.1(2) . . . . ?
C21 C22 C23 C24 71.6(5) . . . . ?
C36 C35 C34 C33 59.7(5) . . . . ?
C36 C35 C34 C33A 76.4(5) . . . . ?
C10 C9 C8 C7 178.2(3) . . . . ?
C10 C11 C12 C13 -53.4(4) . . . . ?
C26 C25 C24 C23 178.3(3) . . . . ?
C25 C24 C23 C22 71.7(4) . . . . ?
C30 C31 C32 C33 64.3(6) . . . . ?
C30 C31 C32A C33A -70.7(7) . . . . ?
C20 C21 C22 C23 176.6(3) . . . . ?
C20 C19 C18 C17 60.1(4) . . . . ?
C8 C9 C10 C11 -172.7(3) . . . . ?
C22 C21 C20 C19 -174.9(3) . . . . ?
C35 C36 C37 C38 64.6(4) . . . . ?
C35 C34 C33 C32 66.9(5) . . . . ?
C35 C34 C33A C32A 170.4(6) . . . . ?
C18 C19 C20 C21 179.2(3) . . . . ?
C37 C36 C35 C34 -179.7(3) . . . . ?
C34 C33 C32 C31 173.1(4) . . . . ?
C34 C33A C32A C31 -172.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether/methanol'
