#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:00:05 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704472.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_7704472
loop_
_publ_author_name
'Egalahewa, Sathsara'
'Aprile, Antonino'
'Dutton, Jason L.'
_publ_section_title
;
 Reactions of PhIX₂ I(iii) oxidants with heavy triphenyl
 pnictines.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7507
_journal_page_last               7513
_journal_paper_doi               10.1039/d0dt00777c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C39 H30 As2 F3 N O3 S'
_chemical_formula_weight         799.54
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.910(2)
_cell_length_b                   41.067(8)
_cell_length_c                   10.049(2)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7430
_cell_measurement_theta_min      5.2110
_cell_volume                     3566.8(16)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            11354
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.610
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_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     883
_refine_ls_number_reflns         11354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1734P)²+30.5357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.2913
_reflns_number_gt                10568
_reflns_number_total             11354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00777c2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704471--7704473.cif.
;
_cod_original_cell_volume        3566.9(12)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7704472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.03470(17) 0.90752(4) 0.07972(17) 0.0226(4) Uani 1 1 d . . .
As3 As -0.21522(18) 0.84615(4) -0.03564(17) 0.0240(4) Uani 1 1 d . . .
C5 C -0.1113(19) 0.8295(4) -0.1398(17) 0.025(3) Uani 1 1 d . . .
C9 C 0.2395(17) 0.8897(4) 0.1391(17) 0.030(3) Uani 1 1 d . . .
C18 C 0.2677(17) 0.8581(4) 0.1984(18) 0.029(4) Uani 1 1 d . . .
H18A H 0.1871 0.8454 0.1978 0.035 Uiso 1 1 calc R . .
C23 C 0.3489(18) 0.9088(4) 0.1359(17) 0.030(3) Uani 1 1 d . . .
H23A H 0.3254 0.9302 0.0948 0.036 Uiso 1 1 calc R . .
C27 C 0.0692(16) 0.9415(3) 0.2252(14) 0.020(3) Uani 1 1 d . . .
C28 C -0.4197(17) 0.8600(4) -0.1846(17) 0.028(3) Uani 1 1 d . . .
C29 C -0.242(2) 0.8131(4) 0.0891(18) 0.030(3) Uani 1 1 d . . .
C44 C 0.214(2) 0.9435(5) 0.355(2) 0.040(4) Uani 1 1 d . . .
H44A H 0.2994 0.9312 0.3643 0.048 Uiso 1 1 calc R . .
C50 C -0.0977(17) 0.8786(3) 0.1017(15) 0.022(3) Uani 1 1 d . . .
C52 C -0.512(2) 0.8404(4) -0.3115(18) 0.039(4) Uani 1 1 d . . .
H52A H -0.4706 0.8208 -0.3278 0.047 Uiso 1 1 calc R . .
C55 C -0.274(3) 0.7683(5) 0.266(3) 0.057(6) Uani 1 1 d . . .
H55A H -0.2875 0.7531 0.3298 0.069 Uiso 1 1 calc R . .
C56 C 0.060(3) 0.8065(6) -0.272(3) 0.062(6) Uani 1 1 d . . .
H56A H 0.1198 0.7990 -0.3168 0.074 Uiso 1 1 calc R . .
C61 C 0.229(3) 0.9639(5) 0.470(2) 0.053(5) Uani 1 1 d . . .
H61A H 0.3249 0.9649 0.5626 0.063 Uiso 1 1 calc R . .
C62 C -0.007(2) 0.8035(4) -0.0739(18) 0.038(4) Uani 1 1 d . . .
H62A H 0.0048 0.7927 0.0147 0.045 Uiso 1 1 calc R . .
C64 C 0.080(2) 0.7941(5) -0.143(2) 0.044(4) Uani 1 1 d . . .
H64A H 0.1566 0.7778 -0.0938 0.053 Uiso 1 1 calc R . .
C75 C -0.720(2) 0.8771(5) -0.382(2) 0.048(5) Uani 1 1 d . . .
H75A H -0.8230 0.8834 -0.4508 0.058 Uiso 1 1 calc R . .
C78 C -0.4848(18) 0.8877(4) -0.1542(19) 0.032(4) Uani 1 1 d . . .
H78A H -0.4262 0.9005 -0.0654 0.038 Uiso 1 1 calc R . .
C79 C -0.656(3) 0.8492(6) -0.409(2) 0.059(6) Uani 1 1 d . . .
H79A H -0.7169 0.8364 -0.4977 0.070 Uiso 1 1 calc R . .
C80 C -0.397(3) 0.7799(5) 0.145(3) 0.061(6) Uani 1 1 d . . .
H80A H -0.4960 0.7723 0.1242 0.073 Uiso 1 1 calc R . .
C214 C -0.126(3) 0.7775(5) 0.302(2) 0.044(4) Uani 1 1 d . . .
H21A H -0.0381 0.7678 0.3858 0.053 Uiso 1 1 calc R . .
C84 C 0.4970(19) 0.8960(4) 0.195(2) 0.036(4) Uani 1 1 d . . .
H84A H 0.5774 0.9088 0.1962 0.043 Uiso 1 1 calc R . .
C87 C 0.528(2) 0.8643(5) 0.252(2) 0.047(5) Uani 1 1 d . . .
H87A H 0.6281 0.8555 0.2871 0.056 Uiso 1 1 calc R . .
C100 C -0.630(2) 0.8953(5) -0.253(2) 0.043(5) Uani 1 1 d . . .
H10A H -0.6744 0.9142 -0.2349 0.052 Uiso 1 1 calc R . .
C114 C -0.389(2) 0.8026(5) 0.048(2) 0.042(4) Uani 1 1 d . . .
H11A H -0.4786 0.8104 -0.0408 0.051 Uiso 1 1 calc R . .
C118 C -0.050(2) 0.9605(5) 0.2132(19) 0.036(4) Uani 1 1 d . . .
H11B H -0.1481 0.9591 0.1237 0.044 Uiso 1 1 calc R . .
C126 C 0.107(2) 0.9829(5) 0.453(2) 0.044(4) Uani 1 1 d . . .
H12A H 0.1226 0.9974 0.5335 0.052 Uiso 1 1 calc R . .
As2 As 0.04996(18) 0.59245(4) 0.42059(17) 0.0224(4) Uani 1 1 d . . .
As4 As -0.20485(17) 0.65307(4) 0.28528(17) 0.0230(4) Uani 1 1 d . . .
C3 C -0.107(2) 0.6705(4) 0.4891(16) 0.035(4) Uani 1 1 d . . .
C4 C 0.367(2) 0.5924(4) 0.6611(18) 0.035(3) Uani 1 1 d . . .
H4A H 0.3475 0.5702 0.6733 0.042 Uiso 1 1 calc R . .
C10 C -0.227(2) 0.6858(5) 0.1367(18) 0.036(4) Uani 1 1 d . . .
C24 C -0.0778(16) 0.6200(4) 0.2709(16) 0.024(3) Uani 1 1 d . . .
C34 C 0.141(2) 0.5132(4) 0.141(2) 0.040(4) Uani 1 1 d . . .
H34A H 0.1560 0.4986 0.0764 0.048 Uiso 1 1 calc R . .
C41 C -0.382(3) 0.7204(5) -0.075(2) 0.045(5) Uani 1 1 d . . .
H41A H -0.4808 0.7281 -0.1492 0.055 Uiso 1 1 calc R . .
C42 C 0.273(2) 0.6442(5) 0.5319(18) 0.035(4) Uani 1 1 d . . .
H42A H 0.1897 0.6571 0.4598 0.042 Uiso 1 1 calc R . .
C48 C 0.0923(17) 0.5579(4) 0.3170(17) 0.026(3) Uani 1 1 d . . .
C53 C 0.2523(16) 0.6122(4) 0.5531(16) 0.027(3) Uani 1 1 d . . .
C54 C 0.230(2) 0.5578(5) 0.310(2) 0.043(4) Uani 1 1 d . . .
H54A H 0.3086 0.5734 0.3652 0.051 Uiso 1 1 calc R . .
C63 C 0.422(2) 0.6578(5) 0.620(2) 0.048(5) Uani 1 1 d . . .
H63A H 0.4423 0.6796 0.6022 0.058 Uiso 1 1 calc R . .
C66 C 0.2478(19) 0.5347(5) 0.222(2) 0.040(4) Uani 1 1 d . . .
H66A H 0.3421 0.5342 0.2189 0.048 Uiso 1 1 calc R . .
C72 C -0.0898(19) 0.6967(5) 0.1413(18) 0.033(4) Uani 1 1 d . . .
H72A H 0.0087 0.6886 0.2142 0.040 Uiso 1 1 calc R . .
C74 C 0.5118(18) 0.6061(5) 0.7503(19) 0.039(4) Uani 1 1 d . . .
H74A H 0.5937 0.5934 0.8250 0.047 Uiso 1 1 calc R . .
C77 C -0.500(3) 0.6589(6) 0.266(2) 0.052(5) Uani 1 1 d . . .
H77A H -0.4539 0.6766 0.3345 0.062 Uiso 1 1 calc R . .
C81 C 0.5378(19) 0.6392(5) 0.730(2) 0.038(4) Uani 1 1 d . . .
H81A H 0.6363 0.6486 0.7943 0.045 Uiso 1 1 calc R . .
C82 C -0.4157(18) 0.6393(4) 0.2267(18) 0.032(3) Uani 1 1 d . . .
C90 C -0.245(2) 0.7322(5) -0.071(2) 0.045(5) Uani 1 1 d . . .
H90A H -0.2511 0.7486 -0.1400 0.054 Uiso 1 1 calc R . .
C91 C 0.002(2) 0.5116(5) 0.150(2) 0.039(4) Uani 1 1 d . . .
H91A H -0.0711 0.4949 0.0965 0.047 Uiso 1 1 calc R . .
C94 C -0.369(2) 0.6970(4) 0.0333(19) 0.036(4) Uani 1 1 d . . .
H94A H -0.4592 0.6892 0.0338 0.043 Uiso 1 1 calc R . .
C102 C -0.106(3) 0.7197(5) 0.035(2) 0.045(5) Uani 1 1 d . . .
H10B H -0.0151 0.7272 0.0346 0.054 Uiso 1 1 calc R . .
C121 C -0.027(2) 0.5347(5) 0.2363(19) 0.040(4) Uani 1 1 d . . .
H12B H -0.1204 0.5347 0.2407 0.047 Uiso 1 1 calc R . .
S1 S 0.4454(5) 0.99031(11) 0.9080(5) 0.0361(9) Uani 1 1 d . . .
S2 S 0.2997(6) 0.74754(17) 0.3300(7) 0.0590(14) Uani 1 1 d . . .
C311 C -0.0587(16) 0.9229(4) -0.1292(15) 0.023(3) Uani 1 1 d . . .
C310 C -0.2160(19) 0.9321(4) -0.2007(19) 0.029(3) Uani 1 1 d . . .
H31A H -0.2733 0.9315 -0.1478 0.035 Uiso 1 1 calc R . .
C309 C -0.1945(19) 0.5670(5) 0.4639(19) 0.035(4) Uani 1 1 d . . .
H30A H -0.2502 0.5661 0.3556 0.042 Uiso 1 1 calc R . .
C308 C 0.022(2) 0.9188(6) -0.2086(18) 0.048(5) Uani 1 1 d . . .
H30B H 0.1228 0.9094 -0.1605 0.058 Uiso 1 1 calc R . .
C307 C -0.0436(17) 0.5777(4) 0.5409(17) 0.024(3) Uani 1 1 d . . .
C306 C -0.1313(16) 0.6560(3) 0.5989(17) 0.023(3) Uani 1 1 d . . .
H30C H -0.2021 0.6384 0.5724 0.028 Uiso 1 1 calc R . .
C305 C -0.664(2) 0.6519(6) 0.200(3) 0.052(5) Uani 1 1 d . . .
H30D H -0.7294 0.6659 0.2180 0.063 Uiso 1 1 calc R . .
C302 C -0.053(2) 0.8319(4) -0.344(2) 0.040(4) Uani 1 1 d . . .
H30E H -0.0710 0.8405 -0.4395 0.048 Uiso 1 1 calc R . .
C301 C -0.008(2) 0.6953(4) 0.522(2) 0.036(4) Uani 1 1 d . . .
H30F H 0.0049 0.7050 0.4435 0.043 Uiso 1 1 calc R . .
C203 C 0.044(2) 0.5790(5) 0.7007(19) 0.044(5) Uani 1 1 d . . .
H20A H 0.1474 0.5867 0.7505 0.053 Uiso 1 1 calc R . .
C202 C 0.418(3) 0.8455(6) 0.259(3) 0.055(5) Uani 1 1 d . . .
H20B H 0.4423 0.8245 0.3033 0.066 Uiso 1 1 calc R . .
C201 C -0.109(2) 0.8014(5) 0.2138(19) 0.036(4) Uani 1 1 d . . .
H20C H -0.0092 0.8094 0.2378 0.044 Uiso 1 1 calc R . .
F6 F 0.5696(14) 0.7774(3) 0.4810(16) 0.056(3) Uani 1 1 d . . .
F3 F 0.403(2) 1.0268(5) 1.098(2) 0.096(6) Uani 1 1 d . . .
F5 F 0.5782(15) 0.7258(4) 0.5312(17) 0.071(4) Uani 1 1 d . . .
C338 C -0.184(2) 0.5581(4) 0.704(2) 0.039(4) Uani 1 1 d . . .
H33A H -0.2343 0.5515 0.7596 0.046 Uiso 1 1 calc R . .
F4 F 0.4834(18) 0.7599(4) 0.6196(16) 0.075(4) Uani 1 1 d . . .
O3 O 0.3090(17) 0.9716(4) 0.8830(18) 0.054(4) Uani 1 1 d . . .
C335 C -0.2812(19) 0.9417(4) -0.347(2) 0.035(4) Uani 1 1 d . . .
H33B H -0.3837 0.9501 -0.3948 0.042 Uiso 1 1 calc R . .
C332 C -0.261(2) 0.5578(5) 0.550(2) 0.044(4) Uani 1 1 d . . .
H33C H -0.3661 0.5509 0.4989 0.053 Uiso 1 1 calc R . .
C331 C -0.206(3) 0.9401(6) -0.4319(19) 0.052(5) Uani 1 1 d . . .
H33D H -0.2575 0.9463 -0.5363 0.062 Uiso 1 1 calc R . .
O4 O 0.2336(18) 0.7794(4) 0.322(2) 0.071(5) Uani 1 1 d . . .
C330 C -0.030(2) 0.9818(4) 0.330(2) 0.038(4) Uani 1 1 d . . .
H33E H -0.1132 0.9950 0.3201 0.046 Uiso 1 1 calc R . .
F2 F 0.548(2) 0.9864(5) 1.1991(16) 0.099(6) Uani 1 1 d . . .
F1 F 0.6367(14) 1.0271(4) 1.134(2) 0.083(5) Uani 1 1 d . . .
O2 O 0.414(2) 1.0191(5) 0.8137(19) 0.074(5) Uani 1 1 d . . .
C329 C 0.055(2) 0.6922(5) 0.787(2) 0.044(5) Uani 1 1 d . . .
H32A H 0.1121 0.6990 0.8906 0.053 Uiso 1 1 calc R . .
C328 C -0.026(2) 0.5686(5) 0.783(2) 0.043(5) Uani 1 1 d . . .
H32B H 0.0309 0.5684 0.8909 0.052 Uiso 1 1 calc R . .
C327 C 0.078(2) 0.7074(5) 0.676(2) 0.046(5) Uani 1 1 d . . .
H32C H 0.1486 0.7250 0.7003 0.056 Uiso 1 1 calc R . .
C326 C 0.491(2) 0.7507(6) 0.489(2) 0.054(5) Uani 1 1 d . . .
O1 O 0.5777(18) 0.9713(5) 0.9341(19) 0.071(5) Uani 1 1 d . . .
C324 C -0.047(3) 0.9287(5) -0.359(2) 0.052(5) Uani 1 1 d . . .
H32D H 0.0083 0.9280 -0.4136 0.062 Uiso 1 1 calc R . .
C323 C -0.141(2) 0.8446(4) -0.2763(19) 0.033(3) Uani 1 1 d . . .
H32E H -0.2136 0.8618 -0.3207 0.040 Uiso 1 1 calc R . .
C322 C -0.055(3) 0.6666(6) 0.744(2) 0.054(5) Uani 1 1 d . . .
H32F H -0.0741 0.6569 0.8189 0.065 Uiso 1 1 calc R . .
C321 C 0.512(3) 1.0084(8) 1.094(3) 0.077(9) Uani 1 1 d . . .
O5 O 0.328(2) 0.7405(5) 0.208(2) 0.083(6) Uani 1 1 d . . .
O6 O 0.238(2) 0.7219(5) 0.383(2) 0.072(5) Uani 1 1 d . . .
C403 C -0.471(2) 0.6118(5) 0.1419(19) 0.038(4) Uani 1 1 d . . .
H40A H -0.4045 0.5983 0.1219 0.045 Uiso 1 1 calc R . .
C402 C -0.626(2) 0.6036(6) 0.085(2) 0.050(5) Uani 1 1 d . . .
H402 H -0.6688 0.5843 0.0275 0.060 Uiso 1 1 calc R . .
C401 C -0.719(2) 0.6257(8) 0.116(3) 0.065(7) Uani 1 1 d . . .
H40D H -0.8264 0.6212 0.0731 0.078 Uiso 1 1 calc R . .
N503 N -0.1094(19) 0.8817(4) 0.3474(16) 0.036(3) Uani 1 1 d . . .
C8 C -0.1016(15) 0.6156(4) 0.1175(18) 0.029(4) Uani 1 1 d . . .
N501 N -0.1155(15) 0.6135(4) 0.0045(14) 0.035(3) Uani 1 1 d . . .
C502 C -0.1039(17) 0.8805(4) 0.2408(17) 0.030(4) Uani 1 1 d . . .
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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
C50 As1 C27 104.2(6) . . ?
C50 As1 C311 110.2(6) . . ?
C27 As1 C311 113.5(6) . . ?
C50 As1 C9 114.3(7) . . ?
C27 As1 C9 105.5(7) . . ?
C311 As1 C9 109.1(6) . . ?
C50 As3 C5 110.6(7) . . ?
C50 As3 C28 113.8(6) . . ?
C5 As3 C28 108.8(7) . . ?
C50 As3 C29 104.7(6) . . ?
C5 As3 C29 112.4(6) . . ?
C28 As3 C29 106.5(7) . . ?
C323 C5 C62 123.4(14) . . ?
C323 C5 As3 117.8(12) . . ?
C62 C5 As3 118.8(11) . . ?
C23 C9 C18 123.7(14) . . ?
C23 C9 As1 120.0(13) . . ?
C18 C9 As1 116.0(11) . . ?
C9 C18 C202 118.3(16) . . ?
C9 C18 H18A 120.9 . . ?
C202 C18 H18A 120.9 . . ?
C9 C23 C84 117.5(16) . . ?
C9 C23 H23A 121.3 . . ?
C84 C23 H23A 121.3 . . ?
C118 C27 C44 119.8(14) . . ?
C118 C27 As1 121.3(11) . . ?
C44 C27 As1 118.3(12) . . ?
C52 C28 C78 119.8(15) . . ?
C52 C28 As3 120.4(13) . . ?
C78 C28 As3 119.2(12) . . ?
C201 C29 C114 124.2(16) . . ?
C201 C29 As3 117.1(12) . . ?
C114 C29 As3 118.7(13) . . ?
C61 C44 C27 117.5(18) . . ?
C61 C44 H44A 121.2 . . ?
C27 C44 H44A 121.2 . . ?
C502 C50 As3 116.9(11) . . ?
C502 C50 As1 116.9(10) . . ?
As3 C50 As1 126.2(8) . . ?
C79 C52 C28 120.1(19) . . ?
C79 C52 H52A 120.0 . . ?
C28 C52 H52A 120.0 . . ?
C80 C55 C214 122.0(18) . . ?
C80 C55 H55A 119.0 . . ?
C214 C55 H55A 119.0 . . ?
C64 C56 C302 118.4(18) . . ?
C64 C56 H56A 120.8 . . ?
C302 C56 H56A 120.8 . . ?
C126 C61 C44 121(2) . . ?
C126 C61 H61A 119.5 . . ?
C44 C61 H61A 119.5 . . ?
C64 C62 C5 117.9(16) . . ?
C64 C62 H62A 121.0 . . ?
C5 C62 H62A 121.0 . . ?
C56 C64 C62 123.5(19) . . ?
C56 C64 H64A 118.2 . . ?
C62 C64 H64A 118.2 . . ?
C100 C75 C79 119.2(17) . . ?
C100 C75 H75A 120.4 . . ?
C79 C75 H75A 120.4 . . ?
C100 C78 C28 118.0(17) . . ?
C100 C78 H78A 121.0 . . ?
C28 C78 H78A 121.0 . . ?
C52 C79 C75 120.1(18) . . ?
C52 C79 H79A 119.9 . . ?
C75 C79 H79A 119.9 . . ?
C55 C80 C114 123(2) . . ?
C55 C80 H80A 118.3 . . ?
C114 C80 H80A 118.3 . . ?
C55 C214 C201 118.1(18) . . ?
C55 C214 H21A 120.9 . . ?
C201 C214 H21A 120.9 . . ?
C23 C84 C87 120.0(16) . . ?
C23 C84 H84A 120.0 . . ?
C87 C84 H84A 120.0 . . ?
C202 C87 C84 122.0(19) . . ?
C202 C87 H87A 119.0 . . ?
C84 C87 H87A 119.0 . . ?
C78 C100 C75 122.7(19) . . ?
C78 C100 H10A 118.7 . . ?
C75 C100 H10A 118.7 . . ?
C80 C114 C29 115(2) . . ?
C80 C114 H11A 122.7 . . ?
C29 C114 H11A 122.7 . . ?
C27 C118 C330 121.5(16) . . ?
C27 C118 H11B 119.3 . . ?
C330 C118 H11B 119.3 . . ?
C330 C126 C61 122.2(19) . . ?
C330 C126 H12A 118.9 . . ?
C61 C126 H12A 118.9 . . ?
C24 As2 C48 105.1(6) . . ?
C24 As2 C307 111.0(7) . . ?
C48 As2 C307 113.8(6) . . ?
C24 As2 C53 111.9(7) . . ?
C48 As2 C53 104.5(7) . . ?
C307 As2 C53 110.3(6) . . ?
C24 As4 C3 109.8(7) . . ?
C24 As4 C10 105.5(7) . . ?
C3 As4 C10 111.8(7) . . ?
C24 As4 C82 114.8(7) . . ?
C3 As4 C82 109.5(8) . . ?
C10 As4 C82 105.4(7) . . ?
C301 C3 C306 121.6(13) . . ?
C301 C3 As4 118.2(13) . . ?
C306 C3 As4 120.0(13) . . ?
C74 C4 C53 117.3(16) . . ?
C74 C4 H4A 121.3 . . ?
C53 C4 H4A 121.3 . . ?
C94 C10 C72 122.6(16) . . ?
C94 C10 As4 120.8(13) . . ?
C72 C10 As4 116.6(13) . . ?
C8 C24 As2 119.2(11) . . ?
C8 C24 As4 113.5(11) . . ?
As2 C24 As4 127.0(8) . . ?
C66 C34 C91 120.6(17) . . ?
C66 C34 H34A 119.7 . . ?
C91 C34 H34A 119.7 . . ?
C94 C41 C90 119.2(18) . . ?
C94 C41 H41A 120.4 . . ?
C90 C41 H41A 120.4 . . ?
C53 C42 C63 118.5(16) . . ?
C53 C42 H42A 120.8 . . ?
C63 C42 H42A 120.8 . . ?
C54 C48 C121 121.9(15) . . ?
C54 C48 As2 120.2(13) . . ?
C121 C48 As2 117.6(11) . . ?
C42 C53 C4 123.9(14) . . ?
C42 C53 As2 118.4(12) . . ?
C4 C53 As2 117.7(12) . . ?
C66 C54 C48 118.1(18) . . ?
C66 C54 H54A 120.9 . . ?
C48 C54 H54A 120.9 . . ?
C81 C63 C42 119.1(17) . . ?
C81 C63 H63A 120.4 . . ?
C42 C63 H63A 120.4 . . ?
C34 C66 C54 123.0(16) . . ?
C34 C66 H66A 118.5 . . ?
C54 C66 H66A 118.5 . . ?
C102 C72 C10 116.7(17) . . ?
C102 C72 H72A 121.6 . . ?
C10 C72 H72A 121.6 . . ?
C4 C74 C81 120.2(15) . . ?
C4 C74 H74A 119.9 . . ?
C81 C74 H74A 119.9 . . ?
C82 C77 C305 117.5(19) . . ?
C82 C77 H77A 121.3 . . ?
C305 C77 H77A 121.3 . . ?
C63 C81 C74 120.8(16) . . ?
C63 C81 H81A 119.6 . . ?
C74 C81 H81A 119.6 . . ?
C77 C82 C403 124.3(17) . . ?
C77 C82 As4 117.6(14) . . ?
C403 C82 As4 118.0(13) . . ?
C102 C90 C41 118.8(17) . . ?
C102 C90 H90A 120.6 . . ?
C41 C90 H90A 120.6 . . ?
C121 C91 C34 120.2(18) . . ?
C121 C91 H91A 119.9 . . ?
C34 C91 H91A 119.9 . . ?
C10 C94 C41 119.4(18) . . ?
C10 C94 H94A 120.3 . . ?
C41 C94 H94A 120.3 . . ?
C90 C102 C72 123.2(19) . . ?
C90 C102 H10B 118.4 . . ?
C72 C102 H10B 118.4 . . ?
C91 C121 C48 116.0(16) . . ?
C91 C121 H12B 122.0 . . ?
C48 C121 H12B 122.0 . . ?
O1 S1 O2 116.5(12) . . ?
O1 S1 O3 115.5(11) . . ?
O2 S1 O3 115.5(10) . . ?
O1 S1 C321 101.4(12) . . ?
O2 S1 C321 101.2(14) . . ?
O3 S1 C321 103.3(12) . . ?
O5 S2 O4 114.2(13) . . ?
O5 S2 O6 118.1(13) . . ?
O4 S2 O6 114.8(11) . . ?
O5 S2 C326 102.5(12) . . ?
O4 S2 C326 103.8(12) . . ?
O6 S2 C326 100.2(10) . . ?
C308 C311 C310 122.9(14) . . ?
C308 C311 As1 118.5(11) . . ?
C310 C311 As1 117.5(10) . . ?
C335 C310 C311 117.1(14) . . ?
C335 C310 H31A 121.5 . . ?
C311 C310 H31A 121.5 . . ?
C332 C309 C307 117.3(16) . . ?
C332 C309 H30A 121.4 . . ?
C307 C309 H30A 121.4 . . ?
C324 C308 C311 118.2(18) . . ?
C324 C308 H30B 120.9 . . ?
C311 C308 H30B 120.9 . . ?
C309 C307 C203 123.2(14) . . ?
C309 C307 As2 117.8(11) . . ?
C203 C307 As2 119.0(12) . . ?
C322 C306 C3 120.2(16) . . ?
C322 C306 H30C 119.9 . . ?
C3 C306 H30C 119.9 . . ?
C401 C305 C77 118.7(18) . . ?
C401 C305 H30D 120.7 . . ?
C77 C305 H30D 120.7 . . ?
C56 C302 C323 121.8(16) . . ?
C56 C302 H30E 119.1 . . ?
C323 C302 H30E 119.1 . . ?
C3 C301 C327 120.6(15) . . ?
C3 C301 H30F 119.7 . . ?
C327 C301 H30F 119.7 . . ?
C328 C203 C307 117.7(18) . . ?
C328 C203 H20A 121.2 . . ?
C307 C203 H20A 121.2 . . ?
C87 C202 C18 118.4(19) . . ?
C87 C202 H20B 120.8 . . ?
C18 C202 H20B 120.8 . . ?
C29 C201 C214 117.6(17) . . ?
C29 C201 H20C 121.2 . . ?
C214 C201 H20C 121.2 . . ?
C332 C338 C328 119.0(15) . . ?
C332 C338 H33A 120.5 . . ?
C328 C338 H33A 120.5 . . ?
C310 C335 C331 123.0(16) . . ?
C310 C335 H33B 118.5 . . ?
C331 C335 H33B 118.5 . . ?
C338 C332 C309 122.9(18) . . ?
C338 C332 H33C 118.5 . . ?
C309 C332 H33C 118.5 . . ?
C335 C331 C324 118.9(16) . . ?
C335 C331 H33D 120.5 . . ?
C324 C331 H33D 120.5 . . ?
C126 C330 C118 117.9(18) . . ?
C126 C330 H33E 121.1 . . ?
C118 C330 H33E 121.1 . . ?
C327 C329 C322 119.3(16) . . ?
C327 C329 H32A 120.4 . . ?
C322 C329 H32A 120.4 . . ?
C203 C328 C338 119.9(17) . . ?
C203 C328 H32B 120.1 . . ?
C338 C328 H32B 120.1 . . ?
C329 C327 C301 117.5(17) . . ?
C329 C327 H32C 121.2 . . ?
C301 C327 H32C 121.2 . . ?
F5 C326 F6 110.4(17) . . ?
F5 C326 F4 104.1(15) . . ?
F6 C326 F4 97.4(19) . . ?
F5 C326 S2 119(2) . . ?
F6 C326 S2 113.0(12) . . ?
F4 C326 S2 109.8(15) . . ?
C308 C324 C331 119.1(19) . . ?
C308 C324 H32D 120.5 . . ?
C331 C324 H32D 120.5 . . ?
C5 C323 C302 114.7(15) . . ?
C5 C323 H32E 122.6 . . ?
C302 C323 H32E 122.6 . . ?
C306 C322 C329 120.8(17) . . ?
C306 C322 H32F 119.6 . . ?
C329 C322 H32F 119.6 . . ?
F2 C321 F3 106(2) . . ?
F2 C321 F1 108(2) . . ?
F3 C321 F1 108(2) . . ?
F2 C321 S1 112(2) . . ?
F3 C321 S1 111.6(18) . . ?
F1 C321 S1 111.0(18) . . ?
C82 C403 C402 118.7(18) . . ?
C82 C403 H40A 120.7 . . ?
C402 C403 H40A 120.7 . . ?
C403 C402 C401 117(2) . . ?
C403 C402 H402 121.4 . . ?
C401 C402 H402 121.4 . . ?
C305 C401 C402 123.4(17) . . ?
C305 C401 H40D 118.3 . . ?
C402 C401 H40D 118.3 . . ?
N501 C8 C24 177(2) . . ?
N503 C502 C50 180(2) . . ?
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 C50 1.861(15) . ?
As1 C27 1.927(13) . ?
As1 C311 1.939(13) . ?
As1 C9 1.957(14) . ?
As3 C50 1.862(14) . ?
As3 C5 1.917(14) . ?
As3 C28 1.924(16) . ?
As3 C29 1.949(15) . ?
C5 C323 1.40(2) . ?
C5 C62 1.41(2) . ?
C9 C23 1.35(2) . ?
C9 C18 1.40(3) . ?
C18 C202 1.40(3) . ?
C18 H18A 0.9500 . ?
C23 C84 1.39(2) . ?
C23 H23A 0.9500 . ?
C27 C118 1.37(2) . ?
C27 C44 1.39(2) . ?
C28 C52 1.40(2) . ?
C28 C78 1.41(2) . ?
C29 C201 1.39(3) . ?
C29 C114 1.38(3) . ?
C44 C61 1.37(3) . ?
C44 H44A 0.9500 . ?
C50 C502 1.43(2) . ?
C52 C79 1.33(3) . ?
C52 H52A 0.9500 . ?
C55 C80 1.32(4) . ?
C55 C214 1.38(3) . ?
C55 H55A 0.9500 . ?
C56 C64 1.32(3) . ?
C56 C302 1.44(3) . ?
C56 H56A 0.9500 . ?
C61 C126 1.38(3) . ?
C61 H61A 0.9500 . ?
C62 C64 1.39(3) . ?
C62 H62A 0.9500 . ?
C64 H64A 0.9500 . ?
C75 C100 1.38(3) . ?
C75 C79 1.40(3) . ?
C75 H75A 0.9500 . ?
C78 C100 1.33(2) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C80 C114 1.38(3) . ?
C80 H80A 0.9500 . ?
C214 C201 1.39(3) . ?
C214 H21A 0.9500 . ?
C84 C87 1.39(3) . ?
C84 H84A 0.9500 . ?
C87 C202 1.36(3) . ?
C87 H87A 0.9500 . ?
C100 H10A 0.9500 . ?
C114 H11A 0.9500 . ?
C118 C330 1.39(2) . ?
C118 H11B 0.9500 . ?
C126 C330 1.32(3) . ?
C126 H12A 0.9500 . ?
As2 C24 1.812(15) . ?
As2 C48 1.925(15) . ?
As2 C307 1.946(14) . ?
As2 C53 1.959(14) . ?
As4 C24 1.905(14) . ?
As4 C3 1.924(13) . ?
As4 C10 1.940(17) . ?
As4 C82 1.956(15) . ?
C3 C301 1.34(3) . ?
C3 C306 1.37(2) . ?
C4 C74 1.39(2) . ?
C4 C53 1.39(2) . ?
C4 H4A 0.9500 . ?
C10 C94 1.36(3) . ?
C10 C72 1.41(2) . ?
C24 C8 1.45(2) . ?
C34 C66 1.31(3) . ?
C34 C91 1.42(3) . ?
C34 H34A 0.9500 . ?
C41 C94 1.41(2) . ?
C41 C90 1.42(3) . ?
C41 H41A 0.9500 . ?
C42 C53 1.37(2) . ?
C42 C63 1.41(2) . ?
C42 H42A 0.9500 . ?
C48 C54 1.40(2) . ?
C48 C121 1.42(3) . ?
C54 C66 1.37(3) . ?
C54 H54A 0.9500 . ?
C63 C81 1.38(3) . ?
C63 H63A 0.9500 . ?
C66 H66A 0.9500 . ?
C72 C102 1.38(3) . ?
C72 H72A 0.9500 . ?
C74 C81 1.41(3) . ?
C74 H74A 0.9500 . ?
C77 C82 1.35(3) . ?
C77 C305 1.45(3) . ?
C77 H77A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 C403 1.36(3) . ?
C90 C102 1.37(3) . ?
C90 H90A 0.9500 . ?
C91 C121 1.41(2) . ?
C91 H91A 0.9500 . ?
C94 H94A 0.9500 . ?
C102 H10B 0.9500 . ?
C121 H12B 0.9500 . ?
S1 O1 1.435(15) . ?
S1 O2 1.451(17) . ?
S1 O3 1.465(15) . ?
S1 C321 1.81(2) . ?
S2 O5 1.41(2) . ?
S2 O4 1.446(19) . ?
S2 O6 1.447(17) . ?
S2 C326 1.79(2) . ?
C311 C308 1.39(2) . ?
C311 C310 1.41(2) . ?
C310 C335 1.35(2) . ?
C310 H31A 0.9500 . ?
C309 C332 1.38(2) . ?
C309 C307 1.38(2) . ?
C309 H30A 0.9500 . ?
C308 C324 1.38(2) . ?
C308 H30B 0.9500 . ?
C307 C203 1.40(2) . ?
C306 C322 1.35(3) . ?
C306 H30C 0.9500 . ?
C305 C401 1.31(4) . ?
C305 H30D 0.9500 . ?
C302 C323 1.44(2) . ?
C302 H30E 0.9500 . ?
C301 C327 1.44(3) . ?
C301 H30F 0.9500 . ?
C203 C328 1.37(3) . ?
C203 H20A 0.9500 . ?
C202 H20B 0.9500 . ?
C201 H20C 0.9500 . ?
F6 C326 1.37(3) . ?
F3 C321 1.33(3) . ?
F5 C326 1.27(3) . ?
C338 C332 1.35(3) . ?
C338 C328 1.44(3) . ?
C338 H33A 0.9500 . ?
F4 C326 1.40(3) . ?
C335 C331 1.38(3) . ?
C335 H33B 0.9500 . ?
C332 H33C 0.9500 . ?
C331 C324 1.45(3) . ?
C331 H33D 0.9500 . ?
C330 H33E 0.9500 . ?
F2 C321 1.30(4) . ?
F1 C321 1.34(3) . ?
C329 C327 1.39(3) . ?
C329 C322 1.42(3) . ?
C329 H32A 0.9500 . ?
C328 H32B 0.9500 . ?
C327 H32C 0.9500 . ?
C324 H32D 0.9500 . ?
C323 H32E 0.9500 . ?
C322 H32F 0.9500 . ?
C403 C402 1.40(3) . ?
C403 H40A 0.9500 . ?
C402 C401 1.43(4) . ?
C402 H402 0.9500 . ?
C401 H40D 0.9500 . ?
N503 C502 1.10(2) . ?
C8 N501 1.08(2) . ?
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
C50 As3 C5 C323 -90.2(13) . . . . ?
C28 As3 C5 C323 35.6(14) . . . . ?
C29 As3 C5 C323 153.3(12) . . . . ?
C50 As3 C5 C62 88.3(14) . . . . ?
C28 As3 C5 C62 -145.9(13) . . . . ?
C29 As3 C5 C62 -28.2(15) . . . . ?
C50 As1 C9 C23 -176.6(12) . . . . ?
C27 As1 C9 C23 -62.7(13) . . . . ?
C311 As1 C9 C23 59.6(14) . . . . ?
C50 As1 C9 C18 -3.1(14) . . . . ?
C27 As1 C9 C18 110.8(12) . . . . ?
C311 As1 C9 C18 -126.9(12) . . . . ?
C23 C9 C18 C202 0(3) . . . . ?
As1 C9 C18 C202 -172.9(15) . . . . ?
C18 C9 C23 C84 0(2) . . . . ?
As1 C9 C23 C84 173.2(12) . . . . ?
C50 As1 C27 C118 -62.5(13) . . . . ?
C311 As1 C27 C118 57.4(13) . . . . ?
C9 As1 C27 C118 176.8(12) . . . . ?
C50 As1 C27 C44 108.6(13) . . . . ?
C311 As1 C27 C44 -131.5(12) . . . . ?
C9 As1 C27 C44 -12.1(14) . . . . ?
C50 As3 C28 C52 168.4(13) . . . . ?
C5 As3 C28 C52 44.6(14) . . . . ?
C29 As3 C28 C52 -76.7(14) . . . . ?
C50 As3 C28 C78 -20.4(14) . . . . ?
C5 As3 C28 C78 -144.2(12) . . . . ?
C29 As3 C28 C78 94.4(13) . . . . ?
C50 As3 C29 C201 -53.7(14) . . . . ?
C5 As3 C29 C201 66.3(14) . . . . ?
C28 As3 C29 C201 -174.6(12) . . . . ?
C50 As3 C29 C114 127.1(14) . . . . ?
C5 As3 C29 C114 -112.9(14) . . . . ?
C28 As3 C29 C114 6.2(15) . . . . ?
C118 C27 C44 C61 3(3) . . . . ?
As1 C27 C44 C61 -168.7(15) . . . . ?
C5 As3 C50 C502 -145.1(12) . . . . ?
C28 As3 C50 C502 92.0(13) . . . . ?
C29 As3 C50 C502 -23.9(14) . . . . ?
C5 As3 C50 As1 31.6(11) . . . . ?
C28 As3 C50 As1 -91.3(10) . . . . ?
C29 As3 C50 As1 152.8(9) . . . . ?
C27 As1 C50 C502 -19.7(13) . . . . ?
C311 As1 C50 C502 -141.8(12) . . . . ?
C9 As1 C50 C502 94.9(13) . . . . ?
C27 As1 C50 As3 163.6(9) . . . . ?
C311 As1 C50 As3 41.5(11) . . . . ?
C9 As1 C50 As3 -81.8(10) . . . . ?
C78 C28 C52 C79 5(3) . . . . ?
As3 C28 C52 C79 175.9(15) . . . . ?
C27 C44 C61 C126 -3(3) . . . . ?
C323 C5 C62 C64 5(3) . . . . ?
As3 C5 C62 C64 -173.4(14) . . . . ?
C302 C56 C64 C62 2(4) . . . . ?
C5 C62 C64 C56 -5(3) . . . . ?
C52 C28 C78 C100 -4(2) . . . . ?
As3 C28 C78 C100 -175.0(13) . . . . ?
C28 C52 C79 C75 -3(3) . . . . ?
C100 C75 C79 C52 0(3) . . . . ?
C214 C55 C80 C114 -2(4) . . . . ?
C80 C55 C214 C201 4(3) . . . . ?
C9 C23 C84 C87 1(2) . . . . ?
C23 C84 C87 C202 -3(3) . . . . ?
C28 C78 C100 C75 1(3) . . . . ?
C79 C75 C100 C78 1(3) . . . . ?
C55 C80 C114 C29 -2(3) . . . . ?
C201 C29 C114 C80 3(3) . . . . ?
As3 C29 C114 C80 -178.2(15) . . . . ?
C44 C27 C118 C330 -1(2) . . . . ?
As1 C27 C118 C330 170.4(13) . . . . ?
C44 C61 C126 C330 2(3) . . . . ?
C24 As4 C3 C301 87.9(15) . . . . ?
C10 As4 C3 C301 -28.8(16) . . . . ?
C82 As4 C3 C301 -145.2(14) . . . . ?
C24 As4 C3 C306 -87.4(14) . . . . ?
C10 As4 C3 C306 155.9(13) . . . . ?
C82 As4 C3 C306 39.5(15) . . . . ?
C24 As4 C10 C94 129.2(15) . . . . ?
C3 As4 C10 C94 -111.5(16) . . . . ?
C82 As4 C10 C94 7.3(17) . . . . ?
C24 As4 C10 C72 -49.9(15) . . . . ?
C3 As4 C10 C72 69.4(15) . . . . ?
C82 As4 C10 C72 -171.8(14) . . . . ?
C48 As2 C24 C8 -10.7(14) . . . . ?
C307 As2 C24 C8 -134.1(12) . . . . ?
C53 As2 C24 C8 102.2(13) . . . . ?
C48 As2 C24 As4 163.0(9) . . . . ?
C307 As2 C24 As4 39.6(12) . . . . ?
C53 As2 C24 As4 -84.1(11) . . . . ?
C3 As4 C24 C8 -154.2(12) . . . . ?
C10 As4 C24 C8 -33.6(13) . . . . ?
C82 As4 C24 C8 81.9(13) . . . . ?
C3 As4 C24 As2 31.8(12) . . . . ?
C10 As4 C24 As2 152.4(10) . . . . ?
C82 As4 C24 As2 -92.1(11) . . . . ?
C24 As2 C48 C54 99.0(15) . . . . ?
C307 As2 C48 C54 -139.3(14) . . . . ?
C53 As2 C48 C54 -19.0(15) . . . . ?
C24 As2 C48 C121 -74.9(14) . . . . ?
C307 As2 C48 C121 46.8(15) . . . . ?
C53 As2 C48 C121 167.1(13) . . . . ?
C63 C42 C53 C4 3(3) . . . . ?
C63 C42 C53 As2 -175.4(14) . . . . ?
C74 C4 C53 C42 -1(3) . . . . ?
C74 C4 C53 As2 177.5(12) . . . . ?
C24 As2 C53 C42 6.1(15) . . . . ?
C48 As2 C53 C42 119.3(13) . . . . ?
C307 As2 C53 C42 -118.0(13) . . . . ?
C24 As2 C53 C4 -172.4(12) . . . . ?
C48 As2 C53 C4 -59.2(14) . . . . ?
C307 As2 C53 C4 63.5(14) . . . . ?
C121 C48 C54 C66 0(3) . . . . ?
As2 C48 C54 C66 -173.2(14) . . . . ?
C53 C42 C63 C81 -5(3) . . . . ?
C91 C34 C66 C54 -4(3) . . . . ?
C48 C54 C66 C34 2(3) . . . . ?
C94 C10 C72 C102 0(3) . . . . ?
As4 C10 C72 C102 179.3(13) . . . . ?
C53 C4 C74 C81 0(3) . . . . ?
C42 C63 C81 C74 4(3) . . . . ?
C4 C74 C81 C63 -2(3) . . . . ?
C305 C77 C82 C403 -7(3) . . . . ?
C305 C77 C82 As4 169.3(15) . . . . ?
C24 As4 C82 C77 165.5(14) . . . . ?
C3 As4 C82 C77 41.4(16) . . . . ?
C10 As4 C82 C77 -78.9(16) . . . . ?
C24 As4 C82 C403 -18.2(15) . . . . ?
C3 As4 C82 C403 -142.3(13) . . . . ?
C10 As4 C82 C403 97.4(14) . . . . ?
C94 C41 C90 C102 2(3) . . . . ?
C66 C34 C91 C121 5(3) . . . . ?
C72 C10 C94 C41 0(3) . . . . ?
As4 C10 C94 C41 -178.9(14) . . . . ?
C90 C41 C94 C10 -1(3) . . . . ?
C41 C90 C102 C72 -2(3) . . . . ?
C10 C72 C102 C90 1(3) . . . . ?
C34 C91 C121 C48 -3(3) . . . . ?
C54 C48 C121 C91 0(3) . . . . ?
As2 C48 C121 C91 174.0(13) . . . . ?
C50 As1 C311 C308 -124.2(15) . . . . ?
C27 As1 C311 C308 119.3(15) . . . . ?
C9 As1 C311 C308 2.0(17) . . . . ?
C50 As1 C311 C310 44.4(14) . . . . ?
C27 As1 C311 C310 -72.1(13) . . . . ?
C9 As1 C311 C310 170.6(12) . . . . ?
C308 C311 C310 C335 -10(3) . . . . ?
As1 C311 C310 C335 -177.9(13) . . . . ?
C310 C311 C308 C324 10(3) . . . . ?
As1 C311 C308 C324 177.7(17) . . . . ?
C332 C309 C307 C203 1(3) . . . . ?
C332 C309 C307 As2 -177.7(14) . . . . ?
C24 As2 C307 C309 47.2(15) . . . . ?
C48 As2 C307 C309 -71.1(14) . . . . ?
C53 As2 C307 C309 171.9(13) . . . . ?
C24 As2 C307 C203 -131.7(14) . . . . ?
C48 As2 C307 C203 110.0(15) . . . . ?
C53 As2 C307 C203 -7.0(16) . . . . ?
C301 C3 C306 C322 0(3) . . . . ?
As4 C3 C306 C322 175.2(14) . . . . ?
C82 C77 C305 C401 5(3) . . . . ?
C64 C56 C302 C323 2(4) . . . . ?
C306 C3 C301 C327 1(3) . . . . ?
As4 C3 C301 C327 -174.4(14) . . . . ?
C309 C307 C203 C328 1(3) . . . . ?
As2 C307 C203 C328 179.5(14) . . . . ?
C84 C87 C202 C18 4(3) . . . . ?
C9 C18 C202 C87 -2(3) . . . . ?
C114 C29 C201 C214 0(3) . . . . ?
As3 C29 C201 C214 -179.2(13) . . . . ?
C55 C214 C201 C29 -3(3) . . . . ?
C311 C310 C335 C331 6(3) . . . . ?
C328 C338 C332 C309 0(3) . . . . ?
C307 C309 C332 C338 -2(3) . . . . ?
C310 C335 C331 C324 -3(3) . . . . ?
C61 C126 C330 C118 0(3) . . . . ?
C27 C118 C330 C126 -1(3) . . . . ?
C307 C203 C328 C338 -2(3) . . . . ?
C332 C338 C328 C203 2(3) . . . . ?
C322 C329 C327 C301 -2(3) . . . . ?
C3 C301 C327 C329 0(3) . . . . ?
O5 S2 C326 F5 -64(2) . . . . ?
O4 S2 C326 F5 176.9(18) . . . . ?
O6 S2 C326 F5 58(2) . . . . ?
O5 S2 C326 F6 68(2) . . . . ?
O4 S2 C326 F6 -50.8(19) . . . . ?
O6 S2 C326 F6 -169.6(18) . . . . ?
O5 S2 C326 F4 175.9(16) . . . . ?
O4 S2 C326 F4 56.8(17) . . . . ?
O6 S2 C326 F4 -62.0(18) . . . . ?
C311 C308 C324 C331 -6(3) . . . . ?
C335 C331 C324 C308 2(3) . . . . ?
C62 C5 C323 C302 -1(2) . . . . ?
As3 C5 C323 C302 177.1(12) . . . . ?
C56 C302 C323 C5 -2(3) . . . . ?
C3 C306 C322 C329 -2(3) . . . . ?
C327 C329 C322 C306 3(3) . . . . ?
O1 S1 C321 F2 -59(2) . . . . ?
O2 S1 C321 F2 -180(2) . . . . ?
O3 S1 C321 F2 61(2) . . . . ?
O1 S1 C321 F3 -178(2) . . . . ?
O2 S1 C321 F3 62(3) . . . . ?
O3 S1 C321 F3 -58(3) . . . . ?
O1 S1 C321 F1 61(2) . . . . ?
O2 S1 C321 F1 -59(2) . . . . ?
O3 S1 C321 F1 -179(2) . . . . ?
C77 C82 C403 C402 3(3) . . . . ?
As4 C82 C403 C402 -172.9(14) . . . . ?
C82 C403 C402 C401 2(3) . . . . ?
C77 C305 C401 C402 0(4) . . . . ?
C403 C402 C401 C305 -3(3) . . . . ?
As2 C24 C8 N501 -109(32) . . . . ?
As4 C24 C8 N501 76(32) . . . . ?
As3 C50 C502 N503 -1(100) . . . . ?
As1 C50 C502 N503 -178(100) . . . . ?
