#------------------------------------------------------------------------------
#$Date: 2023-08-03 01:53:42 +0300 (Thu, 03 Aug 2023) $
#$Revision: 285430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713648.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_7713648
loop_
_publ_author_name
'Wenger, John S.'
'Getahun, Addis'
'Johnstone, Timothy C.'
_publ_section_title
;
 Variation in pnictogen-oxygen bonding unlocks greatly enhanced
 Brønsted basicity for the monomeric stibine oxide.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02113k
_journal_year                    2023
_chemical_formula_moiety         'C36 H52 As O, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C38 H53 As Cl3 F3 O4 S'
_chemical_formula_weight         844.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.4510(10)
_cell_angle_beta                 101.6540(10)
_cell_angle_gamma                100.5970(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1956(2)
_cell_length_b                   14.2779(2)
_cell_length_c                   14.7095(2)
_cell_measurement_reflns_used    18782
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      77.0620
_cell_measurement_theta_min      3.0690
_cell_volume                     2054.26(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -13.00   0.50    0.12    --  -84.25  57.00  90.00   50
  2  ω    -59.00 -33.00   0.50    0.12    --  -84.25  57.00 -30.00   52
  3  ω    -69.00 -12.00   0.50    0.12    --  -84.25  77.00-120.00  114
  4  ω    -62.00 -15.00   0.50    0.12    --  -84.25  57.00-120.00   94
  5  ω    -38.00 -13.00   0.50    0.12    --  -84.25  38.00-150.00   50
  6  ω    -42.00 -13.00   0.50    0.12    --  -84.25  38.00-180.00   58
  7  ω    -39.00 -13.00   0.50    0.12    --  -84.25  38.00  60.00   52
  8  ω    -60.00  23.00   0.50    0.05    --  -49.41  57.00  90.00  166
  9  ω    -28.00  -3.00   0.50    0.05    --  -49.41  27.00  88.00   50
 10  ω    -24.00  24.00   0.50    0.05    --  -49.41  19.00-150.00   96
 11  ω     59.00  85.00   0.50    0.05    --   49.41  27.00  88.00   52
 12  ω    103.00 173.00   0.50    0.12    --  105.75  27.00  88.00  140
 13  ω    104.00 173.00   0.50    0.12    --  105.75  19.00  30.00  138
 14  ω    125.00 177.00   0.50    0.12    --  105.75  19.00 -30.00  104
 15  ω    112.00 177.00   0.50    0.12    --  105.75  38.00 -60.00  130
 16  ω    152.00 177.00   0.50    0.12    --  105.75  38.00-150.00   50
 17  ω    102.00 142.00   0.50    0.12    --  105.75  38.00-150.00   80
 18  ω    -21.00  23.00   0.50    0.05    --   49.41 -19.00-150.00   88
 19  ω     34.00  59.00   0.50    0.12    --  105.75 -77.00-150.00   50
 20  ω     35.00  66.00   0.50    0.12    --  105.75 -57.00-120.00   62
 21  ω     80.00 106.00   0.50    0.12    --  105.75 -77.00-150.00   52
 22  ω     38.00  63.00   0.50    0.12    --  105.75 -57.00-150.00   50
 23  ω    -23.00  34.00   0.50    0.05    --   49.41 -27.00 -74.00  114
 24  ω     34.00  60.00   0.50    0.12    --  105.75 -57.00  90.00   52
 25  ω     47.00 100.00   0.50    0.12    --  105.75 -77.00  30.00  106
 26  ω     41.00  89.00   0.50    0.12    --  105.75 -99.00  30.00   96
 27  ω     34.00 106.00   0.50    0.12    --  105.75 -99.00   0.00  144
 28  ω     34.00 104.00   0.50    0.12    --  105.75 -99.00 120.00  140
 29  ω     76.00 102.00   0.50    0.12    --  105.75 -99.00  60.00   52
 30  ω     55.00  94.00   0.50    0.12    --  105.75 -99.00 -60.00   78
 31  ω     72.00 106.00   0.50    0.12    --  105.75 -99.00 -90.00   68
 32  ω     76.00 106.00   0.50    0.12    --  105.75 -99.00-150.00   60
 33  ω     42.00 100.00   0.50    0.12    --  105.75 -99.00-180.00  116
 34  ω     37.00  87.00   0.50    0.12    --  105.75 -99.00 -30.00  100
 35  ω     41.00  89.00   0.50    0.12    --  105.75 -99.00 150.00   96
 36  ω   -122.00 -59.00   0.50    0.05    --  -49.41 -27.00 -74.00  126
 37  ω   -157.00-107.00   0.50    0.12    --  -84.25 -27.00 -74.00  100
 38  ω   -156.00-102.00   0.50    0.12    --  -84.25 -77.00-150.00  108
 39  ω   -121.00 -95.00   0.50    0.05    --  -49.41-125.00-120.00   52
 40  ω   -118.00 -87.00   0.50    0.05    --  -49.41-125.00  60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190803000
_diffrn_orient_matrix_UB_12      0.1051427000
_diffrn_orient_matrix_UB_13      0.0374362000
_diffrn_orient_matrix_UB_21      0.1546500000
_diffrn_orient_matrix_UB_22      0.0133362000
_diffrn_orient_matrix_UB_23      0.0044711000
_diffrn_orient_matrix_UB_31      -0.0219260000
_diffrn_orient_matrix_UB_32      0.0300051000
_diffrn_orient_matrix_UB_33      -0.1004663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0362
_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)+(0.0453P)²+2.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6843
_reflns_number_total             7326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02113k2.cif
_cod_data_source_block           2b_triclinic
_cod_database_code               7713648
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C37 H52 S1 O4 F3 As1'
_chemical_oxdiff_usercomment     AG0006
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.637
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.84 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C28(H28), C27(H27), C18(H18), C17(H17), C01D(H01D)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C15(H15), C24(H24), C25(H25), C13(H13), C33(H33), C14(H14),
 C34(H34), C35(H35)
3.c Idealised Me refined as rotating group:
 C382(H38A,H38B,H38C), C381(H38D,H38E,H38F), C371(H37A,H37B,H37C), C281(H28A,
 H28B,H28C), C181(H18A,H18B,H18C), C171(H17A,H17B,H17C), C271(H27A,H27B,H27C),
 C272(H27D,H27E,H27F), C282(H28D,H28E,H28F), C372(H37D,H37E,H37F), C172(H17D,
 H17E,H17F), C182(H18D,H18E,H18F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.620
_oxdiff_exptl_absorpt_empirical_full_min 0.764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.44992(2) 0.26714(2) 0.24874(2) 0.01270(8) Uani 1 1 d . . . . .
S1 S 0.04697(5) 0.23746(4) 0.69353(4) 0.01597(12) Uani 1 1 d . . . . .
Cl1 Cl -0.17534(8) 0.39785(6) 0.92498(5) 0.04520(19) Uani 1 1 d . . . . .
Cl2 Cl -0.33520(8) 0.27843(6) 0.76362(6) 0.0497(2) Uani 1 1 d . . . . .
Cl3 Cl -0.14547(11) 0.44605(6) 0.74067(7) 0.0587(2) Uani 1 1 d . . . . .
F2 F 0.09013(17) 0.07591(10) 0.62462(10) 0.0337(4) Uani 1 1 d . . . . .
O3 O 0.11268(17) 0.29599(11) 0.77910(11) 0.0231(4) Uani 1 1 d . . . . .
O2 O 0.07080(19) 0.27910(12) 0.60937(11) 0.0266(4) Uani 1 1 d . . . . .
O4 O -0.09167(17) 0.19097(12) 0.69077(13) 0.0274(4) Uani 1 1 d . . . . .
O1 O 0.34770(16) 0.35345(11) 0.23562(11) 0.0199(3) Uani 1 1 d D . . . .
F3 F 0.1253(2) 0.09102(12) 0.77424(11) 0.0452(4) Uani 1 1 d . . . . .
F1 F 0.27119(17) 0.16949(14) 0.70389(13) 0.0459(4) Uani 1 1 d . . . . .
C31 C 0.6310(2) 0.33995(15) 0.30237(14) 0.0152(4) Uani 1 1 d . . . . .
C21 C 0.4363(2) 0.22191(15) 0.11959(14) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.3591(2) 0.18953(16) 0.33159(15) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.5552(2) 0.20463(15) 0.09216(15) 0.0165(4) Uani 1 1 d . . . . .
C37 C 0.6907(2) 0.20577(17) 0.40751(16) 0.0201(5) Uani 1 1 d . . . . .
H37 H 0.611666 0.167328 0.361111 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5568(2) 0.20355(17) -0.00241(16) 0.0213(5) Uani 1 1 d . . . . .
H23 H 0.636255 0.193224 -0.022532 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3290(2) 0.08922(16) 0.31390(15) 0.0187(5) Uani 1 1 d . . . . .
C26 C 0.3168(2) 0.22777(16) 0.05325(16) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.2435(3) 0.03622(17) 0.36427(17) 0.0257(5) Uani 1 1 d . . . . .
H15 H 0.219186 -0.031324 0.352258 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3151(2) 0.23618(16) 0.40348(15) 0.0177(4) Uani 1 1 d . . . . .
C32 C 0.7150(2) 0.30755(16) 0.37798(15) 0.0182(4) Uani 1 1 d . . . . .
C24 C 0.4451(3) 0.21720(18) -0.06742(16) 0.0248(5) Uani 1 1 d . . . . .
H24 H 0.450292 0.220199 -0.131014 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3261(2) 0.22647(18) -0.04040(16) 0.0236(5) Uani 1 1 d . . . . .
H25 H 0.248494 0.232121 -0.086417 0.028 Uiso 1 1 calc R U . . .
C382 C 0.5391(3) 0.55262(16) 0.19853(17) 0.0236(5) Uani 1 1 d . . . . .
H38A H 0.615246 0.605823 0.223868 0.035 Uiso 1 1 calc R U . . .
H38B H 0.481709 0.539205 0.244239 0.035 Uiso 1 1 calc R U . . .
H38C H 0.484538 0.569754 0.141130 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2306(3) 0.17882(18) 0.45167(17) 0.0250(5) Uani 1 1 d . . . . .
H13 H 0.197588 0.207851 0.499522 0.030 Uiso 1 1 calc R U . . .
C381 C 0.6887(3) 0.48471(18) 0.10736(16) 0.0251(5) Uani 1 1 d . . . . .
H38D H 0.636187 0.502347 0.049416 0.038 Uiso 1 1 calc R U . . .
H38E H 0.724859 0.427723 0.094255 0.038 Uiso 1 1 calc R U . . .
H38F H 0.764609 0.537655 0.133969 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8346(3) 0.37089(18) 0.42326(16) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.892172 0.352224 0.475658 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1939(3) 0.08107(18) 0.43147(18) 0.0294(6) Uani 1 1 d . . . . .
H14 H 0.133860 0.044237 0.464069 0.035 Uiso 1 1 calc R U . . .
C36 C 0.6701(2) 0.42889(15) 0.26619(15) 0.0161(4) Uani 1 1 d . . . . .
C38 C 0.5954(2) 0.46337(15) 0.17712(15) 0.0175(4) Uani 1 1 d . . . . .
H38 H 0.516506 0.411345 0.147448 0.021 Uiso 1 1 calc R U . . .
C371 C 0.8158(3) 0.16009(18) 0.40574(18) 0.0266(5) Uani 1 1 d . . . . .
H37A H 0.844421 0.170222 0.346601 0.040 Uiso 1 1 calc R U . . .
H37B H 0.791817 0.091346 0.412024 0.040 Uiso 1 1 calc R U . . .
H37C H 0.890825 0.189630 0.457457 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1781(2) 0.23271(17) 0.07449(16) 0.0209(5) Uani 1 1 d . . . . .
H28 H 0.183318 0.226491 0.142525 0.025 Uiso 1 1 calc R U . . .
C27 C 0.6765(2) 0.17801(16) 0.15754(16) 0.0195(5) Uani 1 1 d . . . . .
H27 H 0.658884 0.180165 0.221973 0.023 Uiso 1 1 calc R U . . .
C34 C 0.8695(3) 0.46042(18) 0.39231(17) 0.0270(5) Uani 1 1 d . . . . .
H34 H 0.949001 0.503421 0.425332 0.032 Uiso 1 1 calc R U . . .
C281 C 0.1374(3) 0.32848(19) 0.05026(18) 0.0271(5) Uani 1 1 d . . . . .
H28A H 0.211700 0.381172 0.080070 0.041 Uiso 1 1 calc R U . . .
H28B H 0.054585 0.333724 0.072692 0.041 Uiso 1 1 calc R U . . .
H28C H 0.119837 0.331650 -0.017431 0.041 Uiso 1 1 calc R U . . .
C181 C 0.4744(3) -0.03271(18) 0.3012(2) 0.0317(6) Uani 1 1 d . . . . .
H18A H 0.413417 -0.082854 0.324513 0.048 Uiso 1 1 calc R U . . .
H18B H 0.541657 0.003926 0.353741 0.048 Uiso 1 1 calc R U . . .
H18C H 0.521786 -0.062001 0.259304 0.048 Uiso 1 1 calc R U . . .
C171 C 0.4114(3) 0.36440(19) 0.53920(18) 0.0321(6) Uani 1 1 d . . . . .
H17A H 0.429767 0.433536 0.555444 0.048 Uiso 1 1 calc R U . . .
H17B H 0.496826 0.340647 0.554984 0.048 Uiso 1 1 calc R U . . .
H17C H 0.346247 0.332422 0.574118 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3906(3) 0.03422(16) 0.24809(16) 0.0219(5) Uani 1 1 d . . . . .
H18 H 0.453783 0.081536 0.220821 0.026 Uiso 1 1 calc R U . . .
C271 C 0.6863(3) 0.07465(18) 0.12967(18) 0.0281(5) Uani 1 1 d . . . . .
H27A H 0.711963 0.071920 0.069055 0.042 Uiso 1 1 calc R U . . .
H27B H 0.597539 0.032365 0.125582 0.042 Uiso 1 1 calc R U . . .
H27C H 0.755469 0.053913 0.176655 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3510(2) 0.34336(16) 0.43422(16) 0.0209(5) Uani 1 1 d . . . . .
H17 H 0.419596 0.374982 0.399553 0.025 Uiso 1 1 calc R U . . .
C272 C 0.8122(2) 0.24650(19) 0.15934(17) 0.0253(5) Uani 1 1 d . . . . .
H27D H 0.887363 0.221801 0.196739 0.038 Uiso 1 1 calc R U . . .
H27E H 0.809565 0.309712 0.186803 0.038 Uiso 1 1 calc R U . . .
H27F H 0.826185 0.251727 0.095633 0.038 Uiso 1 1 calc R U . . .
C282 C 0.0676(3) 0.1506(2) 0.0192(2) 0.0315(6) Uani 1 1 d . . . . .
H28D H 0.054618 0.159681 -0.047462 0.047 Uiso 1 1 calc R U . . .
H28E H -0.018567 0.150246 0.039180 0.047 Uiso 1 1 calc R U . . .
H28F H 0.096234 0.089516 0.030632 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7908(2) 0.48821(17) 0.31440(16) 0.0224(5) Uani 1 1 d . . . . .
H35 H 0.819361 0.548955 0.293068 0.027 Uiso 1 1 calc R U . . .
C372 C 0.6556(3) 0.1995(2) 0.50372(17) 0.0299(6) Uani 1 1 d . . . . .
H37D H 0.728284 0.240758 0.549975 0.045 Uiso 1 1 calc R U . . .
H37E H 0.647019 0.133261 0.520389 0.045 Uiso 1 1 calc R U . . .
H37F H 0.569014 0.220488 0.502403 0.045 Uiso 1 1 calc R U . . .
C172 C 0.2230(3) 0.38720(19) 0.41039(19) 0.0297(6) Uani 1 1 d . . . . .
H17D H 0.157817 0.360710 0.447808 0.045 Uiso 1 1 calc R U . . .
H17E H 0.180855 0.372156 0.344098 0.045 Uiso 1 1 calc R U . . .
H17F H 0.248449 0.456729 0.424046 0.045 Uiso 1 1 calc R U . . .
C01C C 0.1382(3) 0.13896(18) 0.69964(17) 0.0266(5) Uani 1 1 d . . . . .
C01D C -0.1751(3) 0.35351(19) 0.81142(19) 0.0304(6) Uani 1 1 d . . . . .
H01D H -0.101678 0.315241 0.814493 0.036 Uiso 1 1 calc R U . . .
C182 C 0.2810(3) -0.02235(19) 0.16769(18) 0.0340(6) Uani 1 1 d . . . . .
H18D H 0.324791 -0.054823 0.125611 0.051 Uiso 1 1 calc R U . . .
H18E H 0.229807 0.021513 0.133375 0.051 Uiso 1 1 calc R U . . .
H18F H 0.218411 -0.069904 0.192693 0.051 Uiso 1 1 calc R U . . .
H1 H 0.380(5) 0.404(2) 0.220(4) 0.105(19) Uiso 1 1 d 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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 2 0.0762
1 1 -2 0.0548
2 0 1 0.1109
1 0 -1 0.0470
1 0 -2 0.0586
1 -1 1 0.0783
-1 0 2 0.0812
-1 2 2 0.0815
1 -2 -2 0.0714
0 0 -1 0.0617
0 0 1 0.0878
0 -1 0 0.0874
0 -1 2 0.0796
0 -2 1 0.0664
0 -1 -2 0.0703
0 1 -1 0.0487
0 1 0 0.0969
0 1 2 0.1009
-1 0 -2 0.0853
-2 -1 -1 0.1026
-1 0 1 0.0864
1 -2 0 0.0599
-1 1 2 0.0739
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 C31 103.84(9) . . ?
O1 As1 C21 101.65(8) . . ?
O1 As1 C11 98.33(9) . . ?
C31 As1 C21 110.85(9) . . ?
C31 As1 C11 116.42(9) . . ?
C11 As1 C21 121.69(9) . . ?
O3 S1 C01C 102.83(10) . . ?
O2 S1 O3 115.30(10) . . ?
O2 S1 C01C 103.43(11) . . ?
O4 S1 O3 114.15(10) . . ?
O4 S1 O2 115.40(11) . . ?
O4 S1 C01C 103.33(11) . . ?
As1 O1 H1 117(4) . . ?
C32 C31 As1 120.50(16) . . ?
C32 C31 C36 122.4(2) . . ?
C36 C31 As1 116.97(16) . . ?
C22 C21 As1 118.63(16) . . ?
C22 C21 C26 121.57(19) . . ?
C26 C21 As1 118.32(16) . . ?
C16 C11 As1 119.25(16) . . ?
C16 C11 C12 122.0(2) . . ?
C12 C11 As1 118.52(16) . . ?
C21 C22 C27 124.39(19) . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 C27 117.6(2) . . ?
C32 C37 H37 107.7 . . ?
C32 C37 C371 110.70(19) . . ?
C32 C37 C372 113.3(2) . . ?
C371 C37 H37 107.7 . . ?
C372 C37 H37 107.7 . . ?
C372 C37 C371 109.45(19) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C11 C16 C18 124.4(2) . . ?
C15 C16 C11 118.0(2) . . ?
C15 C16 C18 117.5(2) . . ?
C21 C26 C28 125.8(2) . . ?
C25 C26 C21 117.2(2) . . ?
C25 C26 C28 117.0(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C11 C12 C17 126.7(2) . . ?
C13 C12 C11 116.9(2) . . ?
C13 C12 C17 116.5(2) . . ?
C31 C32 C37 124.2(2) . . ?
C33 C32 C31 117.4(2) . . ?
C33 C32 C37 118.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
H38A C382 H38B 109.5 . . ?
H38A C382 H38C 109.5 . . ?
H38B C382 H38C 109.5 . . ?
C38 C382 H38A 109.5 . . ?
C38 C382 H38B 109.5 . . ?
C38 C382 H38C 109.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 109.5 . . ?
C38 C381 H38D 109.5 . . ?
C38 C381 H38E 109.5 . . ?
C38 C381 H38F 109.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C31 C36 C38 125.81(19) . . ?
C35 C36 C31 116.9(2) . . ?
C35 C36 C38 117.24(19) . . ?
C382 C38 C381 109.78(19) . . ?
C382 C38 H38 108.1 . . ?
C381 C38 H38 108.1 . . ?
C36 C38 C382 111.09(18) . . ?
C36 C38 C381 111.46(19) . . ?
C36 C38 H38 108.1 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37B 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C26 C28 H28 108.7 . . ?
C26 C28 C281 111.07(19) . . ?
C26 C28 C282 110.6(2) . . ?
C281 C28 H28 108.7 . . ?
C281 C28 C282 109.0(2) . . ?
C282 C28 H28 108.7 . . ?
C22 C27 H27 107.9 . . ?
C22 C27 C271 109.12(19) . . ?
C22 C27 C272 113.26(19) . . ?
C271 C27 H27 107.9 . . ?
C272 C27 H27 107.9 . . ?
C272 C27 C271 110.5(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 H34 119.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28B 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
C16 C18 C181 110.6(2) . . ?
C16 C18 H18 108.0 . . ?
C16 C18 C182 111.9(2) . . ?
C181 C18 H18 108.0 . . ?
C181 C18 C182 110.3(2) . . ?
C182 C18 H18 108.0 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27B 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C12 C17 C171 112.79(19) . . ?
C12 C17 H17 108.5 . . ?
C12 C17 C172 110.0(2) . . ?
C171 C17 H17 108.5 . . ?
C172 C17 C171 108.3(2) . . ?
C172 C17 H17 108.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27E 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28E 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.3(2) . . ?
C34 C35 H35 119.3 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37E 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17E 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
F2 C01C S1 111.41(17) . . ?
F3 C01C S1 111.44(17) . . ?
F3 C01C F2 107.0(2) . . ?
F1 C01C S1 111.66(18) . . ?
F1 C01C F2 107.2(2) . . ?
F1 C01C F3 107.8(2) . . ?
Cl1 C01D Cl2 108.97(14) . . ?
Cl1 C01D H01D 109.0 . . ?
Cl2 C01D H01D 109.0 . . ?
Cl3 C01D Cl1 111.18(15) . . ?
Cl3 C01D Cl2 109.56(15) . . ?
Cl3 C01D H01D 109.0 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
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 1.7475(15) . ?
As1 C31 1.936(2) . ?
As1 C21 1.950(2) . ?
As1 C11 1.940(2) . ?
S1 O3 1.4474(16) . ?
S1 O2 1.4409(17) . ?
S1 O4 1.4386(18) . ?
S1 C01C 1.819(3) . ?
Cl1 C01D 1.761(3) . ?
Cl2 C01D 1.771(3) . ?
Cl3 C01D 1.737(3) . ?
F2 C01C 1.343(3) . ?
O1 H1 0.807(19) . ?
F3 C01C 1.334(3) . ?
F1 C01C 1.334(3) . ?
C31 C32 1.410(3) . ?
C31 C36 1.418(3) . ?
C21 C22 1.411(3) . ?
C21 C26 1.417(3) . ?
C11 C16 1.410(3) . ?
C11 C12 1.415(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.524(3) . ?
C37 H37 1.0000 . ?
C37 C32 1.526(3) . ?
C37 C371 1.539(3) . ?
C37 C372 1.531(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C16 C15 1.396(3) . ?
C16 C18 1.520(3) . ?
C26 C25 1.399(3) . ?
C26 C28 1.522(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(4) . ?
C12 C13 1.398(3) . ?
C12 C17 1.532(3) . ?
C32 C33 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9500 . ?
C382 H38A 0.9800 . ?
C382 H38B 0.9800 . ?
C382 H38C 0.9800 . ?
C382 C38 1.536(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C381 H38D 0.9800 . ?
C381 H38E 0.9800 . ?
C381 H38F 0.9800 . ?
C381 C38 1.538(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C14 H14 0.9500 . ?
C36 C38 1.526(3) . ?
C36 C35 1.396(3) . ?
C38 H38 1.0000 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C281 1.536(3) . ?
C28 C282 1.539(3) . ?
C27 H27 1.0000 . ?
C27 C271 1.541(3) . ?
C27 C272 1.534(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C181 C18 1.532(3) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C171 C17 1.537(3) . ?
C18 H18 1.0000 . ?
C18 C182 1.534(4) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C172 1.534(3) . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C35 H35 0.9500 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C01D H01D 1.0000 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
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 C31 C32 C37 16.3(3) . . . . ?
As1 C31 C32 C33 -169.56(17) . . . . ?
As1 C31 C36 C38 -12.9(3) . . . . ?
As1 C31 C36 C35 169.97(16) . . . . ?
As1 C21 C22 C23 -159.19(17) . . . . ?
As1 C21 C22 C27 26.7(3) . . . . ?
As1 C21 C26 C25 158.94(17) . . . . ?
As1 C21 C26 C28 -22.8(3) . . . . ?
As1 C11 C16 C15 -169.16(18) . . . . ?
As1 C11 C16 C18 14.9(3) . . . . ?
As1 C11 C12 C13 169.61(17) . . . . ?
As1 C11 C12 C17 -10.5(3) . . . . ?
O3 S1 C01C F2 179.89(17) . . . . ?
O3 S1 C01C F3 60.4(2) . . . . ?
O3 S1 C01C F1 -60.23(19) . . . . ?
O2 S1 C01C F2 -59.8(2) . . . . ?
O2 S1 C01C F3 -179.25(18) . . . . ?
O2 S1 C01C F1 60.10(19) . . . . ?
O4 S1 C01C F2 60.9(2) . . . . ?
O4 S1 C01C F3 -58.6(2) . . . . ?
O4 S1 C01C F1 -179.25(17) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C31 C36 C38 C382 116.2(2) . . . . ?
C31 C36 C38 C381 -121.0(2) . . . . ?
C31 C36 C35 C34 1.4(3) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C21 C22 C27 C271 112.9(2) . . . . ?
C21 C22 C27 C272 -123.6(2) . . . . ?
C21 C26 C25 C24 1.8(3) . . . . ?
C21 C26 C28 C281 115.6(2) . . . . ?
C21 C26 C28 C282 -123.2(2) . . . . ?
C11 C16 C15 C14 -2.1(4) . . . . ?
C11 C16 C18 C181 117.7(2) . . . . ?
C11 C16 C18 C182 -118.9(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C11 C12 C17 C171 -126.4(3) . . . . ?
C11 C12 C17 C172 112.6(3) . . . . ?
C22 C21 C26 C25 -7.0(3) . . . . ?
C22 C21 C26 C28 171.3(2) . . . . ?
C22 C23 C24 C25 -4.0(4) . . . . ?
C37 C32 C33 C34 172.6(2) . . . . ?
C23 C22 C27 C271 -61.2(3) . . . . ?
C23 C22 C27 C272 62.3(3) . . . . ?
C23 C24 C25 C26 3.6(4) . . . . ?
C16 C11 C12 C13 -5.1(3) . . . . ?
C16 C11 C12 C17 174.7(2) . . . . ?
C16 C15 C14 C13 -1.6(4) . . . . ?
C26 C21 C22 C23 6.7(3) . . . . ?
C26 C21 C22 C27 -167.4(2) . . . . ?
C15 C16 C18 C181 -58.2(3) . . . . ?
C15 C16 C18 C182 65.2(3) . . . . ?
C12 C11 C16 C15 5.5(3) . . . . ?
C12 C11 C16 C18 -170.4(2) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C32 C31 C36 C38 171.1(2) . . . . ?
C32 C31 C36 C35 -6.0(3) . . . . ?
C32 C33 C34 C35 -2.5(4) . . . . ?
C25 C26 C28 C281 -66.1(3) . . . . ?
C25 C26 C28 C282 55.1(3) . . . . ?
C13 C12 C17 C171 53.5(3) . . . . ?
C13 C12 C17 C172 -67.6(3) . . . . ?
C33 C34 C35 C36 2.8(4) . . . . ?
C36 C31 C32 C37 -167.9(2) . . . . ?
C36 C31 C32 C33 6.3(3) . . . . ?
C38 C36 C35 C34 -176.0(2) . . . . ?
C371 C37 C32 C31 122.1(2) . . . . ?
C371 C37 C32 C33 -52.0(3) . . . . ?
C28 C26 C25 C24 -176.7(2) . . . . ?
C27 C22 C23 C24 173.3(2) . . . . ?
C18 C16 C15 C14 174.1(2) . . . . ?
C17 C12 C13 C14 -178.6(2) . . . . ?
C35 C36 C38 C382 -66.7(3) . . . . ?
C35 C36 C38 C381 56.1(3) . . . . ?
C372 C37 C32 C31 -114.5(2) . . . . ?
C372 C37 C32 C33 71.4(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -1.0000 2.0000 -0.0494 -0.1590 -0.2090
1.0000 1.0000 -2.0000 0.0494 0.1590 0.2090
2.0000 0.0000 1.0000 0.0756 0.3138 -0.1443
1.0000 0.0000 -1.0000 -0.0184 0.1502 0.0785
1.0000 0.0000 -2.0000 -0.0558 0.1457 0.1790
1.0000 -1.0000 1.0000 -0.0486 0.1458 -0.1524
-1.0000 -0.0000 2.0000 0.0558 -0.1457 -0.1790
-1.0000 2.0000 2.0000 0.2661 -0.1190 -0.1190
1.0000 -2.0000 -2.0000 -0.2661 0.1190 0.1190
0.0000 -0.0000 -1.0000 -0.0374 -0.0045 0.1005
-0.0000 0.0000 1.0000 0.0374 0.0045 -0.1005
0.0000 -1.0000 -0.0000 -0.1051 -0.0133 -0.0300
0.0000 -1.0000 2.0000 -0.0303 -0.0044 -0.2309
0.0000 -2.0000 1.0000 -0.1728 -0.0222 -0.1605
0.0000 -1.0000 -2.0000 -0.1800 -0.0223 0.1709
-0.0000 1.0000 -1.0000 0.0677 0.0089 0.1305
-0.0000 1.0000 0.0000 0.1051 0.0133 0.0300
-0.0000 1.0000 2.0000 0.1800 0.0223 -0.1709
-1.0000 -0.0000 -2.0000 -0.0940 -0.1636 0.2229
-2.0000 -1.0000 -1.0000 -0.1807 -0.3271 0.1143
-1.0000 -0.0000 1.0000 0.0184 -0.1502 -0.0785
1.0000 -2.0000 -0.0000 -0.1912 0.1280 -0.0819
-1.0000 1.0000 2.0000 0.1609 -0.1324 -0.1490
