# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2250578'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_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         'C36 H52 O Sb, C F3 O3 S'
_chemical_formula_sum            'C37 H52 F3 O4 S Sb'
_chemical_formula_weight         771.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H52 O4 Sb1 F3 S1'
_chemical_oxdiff_usercomment     'Dipp3SbOH CF3SO3 JSW0564'
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'
Sb Sb -0.0562 5.8946 '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                   10.19520(10)
_cell_length_b                   12.58260(10)
_cell_length_c                   14.95020(10)
_cell_angle_alpha                90.2560(10)
_cell_angle_beta                 98.4430(10)
_cell_angle_gamma                105.1700(10)
_cell_volume                     1829.10(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38568
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1970
_cell_measurement_theta_min      2.9670
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    6.948
_exptl_absorpt_correction_T_max  0.82604
_exptl_absorpt_correction_T_min  0.82087
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0323
-1 1 2 0.0358
0 -2 1 0.0324
0 2 -1 0.0401
0 -1 2 0.0279
0 1 -2 0.0398
-1 2 0 0.0425
1 -2 0 0.0544
1 0 0 0.0446
2 -1 -2 0.0545
-1 0 1 0.0305
-1 2 2 0.0346
2 1 -1 0.0314
0 -2 -1 0.0385
0 2 1 0.0305
0 0 1 0.0267
0 0 -1 0.0293
-1 1 -2 0.0338
-2 1 1 0.0323
-2 -1 -2 0.0361

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.037
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
-1.0005 0.0020 2.0014 0.0313 0.1386 0.1958
-1.0007 1.0017 2.0019 -0.0092 0.0341 0.2553
-0.0000 -1.9987 0.9997 0.0246 0.2641 -0.0507
0.0000 1.9987 -0.9997 -0.0246 -0.2641 0.0507
-0.0006 -0.9983 2.0010 -0.0724 0.2146 0.0772
0.0006 0.9983 -2.0010 0.0724 -0.2146 -0.0772
-1.0001 2.0000 0.0009 0.0632 -0.1804 0.1781
1.0001 -2.0000 -0.0009 -0.0632 0.1804 -0.1781
0.9998 -0.0007 0.0001 -0.1442 -0.0286 -0.0590
2.0004 -1.0024 -2.0018 -0.1350 -0.0627 -0.3143
-1.0001 0.0013 1.0006 0.0877 0.0836 0.1274
-1.0009 2.0014 2.0025 -0.0497 -0.0704 0.3149
1.9997 0.9977 -1.0000 -0.2724 -0.2167 -0.1268
0.0007 -2.0000 -1.0018 0.1375 0.1540 -0.1875
-0.0007 2.0000 1.0018 -0.1375 -0.1540 0.1875
-0.0004 0.0007 1.0008 -0.0564 0.0550 0.0684
0.0004 -0.0007 -1.0008 0.0564 -0.0550 -0.0684
-0.9992 0.9990 -2.0011 0.2165 -0.1860 -0.0183
-2.0001 1.0017 1.0010 0.1914 0.0077 0.2459
-1.9986 -0.9997 -2.0023 0.4417 0.0517 -0.0784

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0242
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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    107.00 175.00   0.50    0.38    --  105.75  77.00 150.00  136
  2  ω    102.00 147.00   0.50    0.38    --  105.75  77.00  60.00   90
  3  ω    152.00 178.00   0.50    0.38    --  105.75  77.00  60.00   52
  4  ω    106.00 178.00   0.50    0.38    --  105.75  66.00  22.00  144
  5  ω    100.00 155.00   0.50    0.38    --  105.75  38.00 -30.00  110
  6  ω     79.00 119.00   0.50    0.09    --   49.66  66.00  22.00   80
  7  ω    105.00 165.00   0.50    0.38    --  105.75  19.00 120.00  120
  8  ω     34.00  60.00   0.50    0.38    --  105.75 -57.00  30.00   52
  9  ω     38.00  65.00   0.50    0.38    --  105.75 -57.00 -30.00   54
 10  ω     35.00  60.00   0.50    0.38    --  105.75 -66.00-111.00   50
 11  ω     34.00  63.00   0.50    0.38    --  105.75 -57.00-180.00   58
 12  ω      2.00  66.00   0.50    0.09    --   49.66 -66.00-111.00  128
 13  ω     35.00  60.00   0.50    0.38    --  105.75 -57.00 -60.00   50
 14  ω     34.00  66.00   0.50    0.38    --  105.75 -57.00 120.00   64
 15  ω     35.00  62.00   0.50    0.38    --  105.75 -57.00 150.00   54
 16  ω     46.00 106.00   0.50    0.38    --  105.75 -99.00 120.00  120
 17  ω     82.00 110.00   0.50    0.38    --  105.75-125.00 120.00   56
 18  ω     35.00  76.00   0.50    0.38    --  105.75-125.00 120.00   82
 19  ω     74.00 102.00   0.50    0.38    --  105.75 -99.00   0.00   56
 20  ω     34.00 104.00   0.50    0.38    --  105.75-125.00 -30.00  140
 21  ω     51.00  76.00   0.50    0.38    --  105.75 -99.00 -60.00   50
 22  ω     81.00 106.00   0.50    0.38    --  105.75 -99.00 -60.00   50
 23  ω     67.00 106.00   0.50    0.38    --  105.75 -99.00-120.00   78
 24  ω     67.00  93.00   0.50    0.38    --  105.75 -99.00-180.00   52
 25  ω     36.00 100.00   0.50    0.38    --  105.75 -99.00-150.00  128
 26  ω     37.00  73.00   0.50    0.38    --  105.75-125.00 -90.00   72
 27  ω     41.00  66.00   0.50    0.38    --  105.75 -99.00   0.00   50
 28  ω     75.00 100.00   0.50    0.38    --  105.75 -99.00  30.00   50
 29  ω     51.00  98.00   0.50    0.38    --  105.75 -99.00  60.00   94
 30  ω    -30.00  17.00   0.50    0.09    --  -49.66  66.00  22.00   94
 31  ω    -64.00 -15.00   0.50    0.38    --  -84.25  57.00 -60.00   98
 32  ω    -66.00 -33.00   0.50    0.38    --  -84.25  66.00  22.00   66
 33  ω    -42.00 -15.00   0.50    0.38    --  -84.25  38.00  30.00   54
 34  ω    -18.00  10.00   0.50    0.09    --  -49.66  19.00  30.00   56
 35  ω    -41.00 -15.00   0.50    0.38    --  -84.25  38.00 150.00   52
 36  ω    -42.00 -17.00   0.50    0.38    --  -84.25  38.00 120.00   50
 37  ω   -151.00-100.00   0.50    0.38    --  -84.25 -77.00   0.00  102
 38  ω   -151.00 -93.00   0.50    0.38    --  -84.25 -66.00-111.00  116
 39  ω    -66.00 -34.00   0.50    0.09    --  -49.66 -66.00-111.00   64
 40  ω   -116.00 -85.00   0.50    0.09    --  -49.66 -57.00 -90.00   62
 41  ω   -119.00 -83.00   0.50    0.09    --  -49.66 -66.00-111.00   72
 42  ω   -120.00 -91.00   0.50    0.09    --  -49.66-125.00 -30.00   58
 43  ω   -156.00-111.00   0.50    0.38    --  -84.25-125.00  30.00   90
 44  ω   -117.00 -90.00   0.50    0.09    --  -49.66-125.00-150.00   54
 45  ω   -120.00 -92.00   0.50    0.09    --  -49.66-125.00-180.00   56
 46  ω   -153.00-127.00   0.50    0.38    --  -84.25 -66.00-111.00   52
 47  ω    -13.00  12.00   0.50    0.09    --   12.00  87.00 164.93   50
 48  ω      0.00  26.00   0.50    0.09    --   20.00  75.00  80.47   52
 49  ω      6.00  31.00   0.50    0.09    --   24.00  70.00 -39.69   50
 50  ω    -44.00 -19.00   0.50    0.09    --  -32.00 -63.00 -93.61   50
 51  ω    -42.00 -17.00   0.50    0.09    --  -32.00 -64.00-179.03   50
 52  ω     17.00  42.00   0.50    0.09    --   32.00  63.00-145.65   50
 53  ω    -48.00 -23.00   0.50    0.09    --  -36.00 -61.00 107.58   50
 54  ω     22.00  47.00   0.50    0.09    --   36.00  60.00 103.43   50
 55  ω    -56.00 -31.00   0.50    0.09    --  -40.00 -58.00  34.95   50
 56  ω     27.00  52.00   0.50    0.09    --   40.00  58.00-160.80   50
 57  ω    -76.00 -36.00   0.50    0.09    --  -48.00 -55.00 -30.67   80
 58  ω     33.00  61.00   0.50    0.09    --   49.41  66.00  22.00   56
 59  ω    -66.00 -40.00   0.50    0.09    --  -52.00 -56.00 167.34   52
 60  ω    -81.00 -40.00   0.50    0.09    --  -52.00 -56.00 -88.89   82
 61  ω    -72.00 -46.00   0.50    0.09    --  -56.00 -54.00 144.37   52
 62  ω    -75.00 -50.00   0.50    0.09    --  -60.00 -51.00 -72.44   50
 63  ω    -88.00 -48.00   0.50    0.09    --  -60.00 -56.00  75.06   80
 64  ω    -88.00 -48.00   0.50    0.09    --  -60.00 -53.00  18.72   80
 65  ω   -131.00-105.00   0.50    0.09    --  -60.00 -56.00  75.06   52
 66  ω    -74.00 -48.00   0.50    0.09    --  -60.00 -54.00  90.00   52
 67  ω    -82.00 -48.00   0.50    0.09    --  -60.00 -54.00 118.39   68
 68  ω    -73.00 -48.00   0.50    0.09    --  -60.00 -54.00-161.26   50
 69  ω    -74.00 -48.00   0.50    0.09    --  -60.00 -53.00-128.29   52
 70  ω   -125.00 -98.00   0.50    0.09    --  -60.00 -53.00  18.72   54
 71  ω    -81.00 -56.00   0.50    0.38    --  -68.00 -54.00  15.37   50
 72  ω   -131.00-105.00   0.50    0.38    --  -68.00 -54.00  15.37   52
 73  ω    107.00 134.00   0.50    0.09    --   68.00  55.00 102.93   54
 74  ω     56.00  81.00   0.50    0.09    --   68.00  55.00 102.93   50
 75  ω    -86.00 -60.00   0.50    0.38    --  -72.00 -54.00 -78.99   52
 76  ω    -92.00 -66.00   0.50    0.38    --  -76.00 -55.00 154.32   52
 77  ω    -89.00 -63.00   0.50    0.38    --  -76.00 -56.00 139.03   52
 78  ω    -90.00 -64.00   0.50    0.38    --  -76.00 -54.00   2.54   52
 79  ω    -91.00 -65.00   0.50    0.38    --  -76.00 -56.00 -54.22   52
 80  ω    -89.00 -64.00   0.50    0.38    --  -76.00 -56.00 -26.17   50
 81  ω    -89.00 -63.00   0.50    0.38    --  -76.00 -56.00-164.97   52
 82  ω    -89.00 -64.00   0.50    0.38    --  -76.00 -56.00 -82.81   50
 83  ω    -93.00 -68.00   0.50    0.38    --  -80.00 -53.00 -42.68   50
 84  ω   -150.00-125.00   0.50    0.38    --  -80.00 -53.00 -42.68   50
 85  ω    -99.00 -72.00   0.50    0.38    --  -84.25 -54.00-173.17   54
 86  ω   -104.00 -72.00   0.50    0.38    --  -84.25 -55.00  26.77   64
 87  ω    -98.00 -72.00   0.50    0.38    --  -84.25 -54.00 110.78   52
 88  ω   -101.00 -75.00   0.50    0.38    --  -84.25 -51.00 -10.78   52
 89  ω    -97.00 -72.00   0.50    0.38    --  -84.25 -55.00  72.87   50
 90  ω    -98.00 -72.00   0.50    0.38    --  -84.25 -54.00-140.78   52
 91  ω   -104.00 -75.00   0.50    0.38    --  -84.25 -54.00 105.05   58
 92  ω   -100.00 -74.00   0.50    0.38    --  -84.25 -54.00   1.11   52
 93  ω   -133.00 -74.00   0.50    0.38    --  -84.25 -51.00 135.40  118
 94  ω    -98.00 -73.00   0.50    0.38    --  -84.25 -54.00 126.21   50
 95  ω   -105.00 -72.00   0.50    0.38    --  -84.25 -54.00 -73.29   66
 96  ω   -100.00 -74.00   0.50    0.38    --  -84.25 -55.00 177.47   52
 97  ω   -140.00-114.00   0.50    0.38    --  -84.25 -55.00 177.47   52
 98  ω    -99.00 -73.00   0.50    0.38    --  -84.25 -54.00-148.87   52
 99  ω    -42.00 -17.00   0.50    0.38    --  -84.25  38.00 -90.00   50
100  ω   -103.00 -73.00   0.50    0.38    --  -84.25 -55.00-106.28   60
101  ω    -93.00 -68.00   0.50    0.38    --  -84.25 -66.00-111.00   50
102  ω    -97.00 -72.00   0.50    0.38    --  -84.25 -55.00  44.99   50
103  ω   -102.00 -77.00   0.50    0.38    --  -84.25 -56.00 -92.31   50
104  ω    -99.00 -73.00   0.50    0.38    --  -84.25 -53.00  51.28   52
105  ω   -100.00 -74.00   0.50    0.38    --  -84.25 -51.00  87.18   52
106  ω    104.00 131.00   0.50    0.38    --  105.75  57.00 -30.00   54
107  ω     71.00  97.00   0.50    0.38    --  105.75-125.00   0.00   52
108  ω     36.00  61.00   0.50    0.38    --  105.75-125.00   0.00   50
109  ω    141.00 168.00   0.50    0.38    --  105.75  57.00-150.00   54
110  ω    103.00 129.00   0.50    0.38    --  105.75  57.00-150.00   52
111  ω    137.00 175.00   0.50    0.38    --  105.75  57.00-120.00   76
112  ω    141.00 177.00   0.50    0.38    --  105.75  57.00-180.00   72
113  ω     95.00 130.00   0.50    0.38    --  105.75  57.00-120.00   70
114  ω     93.00 125.00   0.50    0.38    --  105.75  57.00-180.00   64
115  ω    141.00 167.00   0.50    0.38    --  105.75  57.00 -90.00   52
116  ω     94.00 125.00   0.50    0.38    --  105.75  57.00 -90.00   62
117  ω     99.00 151.00   0.50    0.38    --  105.75  38.00 150.00  104
118  ω     94.00 119.00   0.50    0.38    --  105.75  57.00 -60.00   50
119  ω    101.00 150.00   0.50    0.38    --  105.75  38.00  60.00   98
120  ω     96.00 128.00   0.50    0.38    --  105.75  57.00   0.00   64
121  ω    140.00 168.00   0.50    0.38    --  105.75  57.00 -30.00   56
;
_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      -0.1442352000
_diffrn_orient_matrix_UB_12      -0.0405214000
_diffrn_orient_matrix_UB_13      -0.0564170000
_diffrn_orient_matrix_UB_21      -0.0286853000
_diffrn_orient_matrix_UB_22      -0.1045907000
_diffrn_orient_matrix_UB_23      0.0550348000
_diffrn_orient_matrix_UB_31      -0.0589488000
_diffrn_orient_matrix_UB_32      0.0595295000
_diffrn_orient_matrix_UB_33      0.0682841000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6264
_reflns_number_total             6525
_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       '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)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+0.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0494
_refine_special_details          ?
_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:
 C17(H17), C37(H37), C38(H38), C18(H18), C28(H28), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C13(H13), C35(H35), C25(H25), C14(H14), C15(H15),
 C24(H24), C23(H23)
3.c Idealised Me refined as rotating group:
 C371(H37A,H37B,H37C), C171(H17A,H17B,H17C), C172(H17D,H17E,H17F), C182(H18A,
 H18B,H18C), C271(H27A,H27B,H27C), C282(H28A,H28B,H28C), C372(H37D,H37E,H37F),
 C381(H38A,H38B,H38C), C382(H38D,H38E,H38F), C281(H28D,H28E,H28F), C181(H18D,
 H18E,H18F), C272(H27D,H27E,H27F)
;
_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
Sb1 Sb 0.63565(2) 0.31459(2) 0.28691(2) 0.01394(4) Uani 1 1 d . . . . .
S1 S 0.86301(4) 0.74372(3) 0.23491(3) 0.01881(9) Uani 1 1 d . . . . .
F2 F 0.94343(13) 0.71339(11) 0.07995(8) 0.0376(3) Uani 1 1 d . . . . .
F1 F 1.10855(12) 0.75799(11) 0.19224(8) 0.0358(3) Uani 1 1 d . . . . .
O1 O 0.77543(13) 0.43885(10) 0.34488(9) 0.0200(3) Uani 1 1 d D . . . .
F3 F 1.01254(14) 0.88058(11) 0.13453(9) 0.0420(3) Uani 1 1 d . . . . .
O3 O 0.74623(14) 0.77429(11) 0.18654(9) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.93230(14) 0.81142(11) 0.31445(9) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.84273(15) 0.62640(11) 0.24487(10) 0.0274(3) Uani 1 1 d . . . . .
C31 C 0.71053(18) 0.18261(15) 0.34516(12) 0.0185(4) Uani 1 1 d . . . . .
C33 C 0.86485(19) 0.12481(16) 0.46017(13) 0.0218(4) Uani 1 1 d . . . . .
H33 H 0.920019 0.135166 0.518167 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5263(2) 0.54730(15) 0.30297(13) 0.0224(4) Uani 1 1 d . . . . .
H17 H 0.591083 0.524005 0.267852 0.027 Uiso 1 1 calc R U . . .
C34 C 0.8633(2) 0.03712(16) 0.40368(14) 0.0247(4) Uani 1 1 d . . . . .
H34 H 0.920587 -0.009954 0.422084 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6617(2) 0.31812(16) 0.14741(13) 0.0225(4) Uani 1 1 d . . . . .
C37 C 0.78527(19) 0.28719(15) 0.50265(13) 0.0208(4) Uani 1 1 d . . . . .
H37 H 0.720084 0.329578 0.475400 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6995(2) 0.08857(15) 0.28958(13) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.45171(18) 0.33751(15) 0.32975(12) 0.0189(4) Uani 1 1 d . . . . .
C371 C 0.9260(2) 0.36722(16) 0.52839(13) 0.0250(4) Uani 1 1 d . . . . .
H37A H 0.991023 0.327450 0.556495 0.038 Uiso 1 1 calc R U . . .
H37B H 0.920171 0.424295 0.571317 0.038 Uiso 1 1 calc R U . . .
H37C H 0.957701 0.401642 0.474004 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4359(2) 0.44501(16) 0.33706(13) 0.0226(4) Uani 1 1 d . . . . .
C32 C 0.78645(18) 0.19864(15) 0.43337(12) 0.0186(4) Uani 1 1 d . . . . .
C38 C 0.5980(2) 0.05310(17) 0.20288(15) 0.0302(5) Uani 1 1 d . . . . .
H38 H 0.546309 0.110337 0.190847 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3588(2) 0.12711(16) 0.34100(14) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.431363 0.127679 0.302531 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3544(2) 0.24523(17) 0.35533(13) 0.0238(4) Uani 1 1 d . . . . .
C13 C 0.3244(2) 0.45757(18) 0.37637(15) 0.0307(5) Uani 1 1 d . . . . .
H13 H 0.311919 0.529207 0.383284 0.037 Uiso 1 1 calc R U . . .
C35 C 0.7792(2) 0.01727(16) 0.32063(13) 0.0247(4) Uani 1 1 d . . . . .
H35 H 0.775584 -0.045724 0.284115 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7959(2) 0.33305(17) 0.12767(14) 0.0261(4) Uani 1 1 d . . . . .
C4 C 0.9883(2) 0.77565(17) 0.15648(13) 0.0251(4) Uani 1 1 d . . . . .
C25 C 0.8108(2) 0.3302(2) 0.03614(15) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.900277 0.343033 0.020238 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2319(2) 0.3684(2) 0.40541(16) 0.0355(5) Uani 1 1 d . . . . .
H14 H 0.158306 0.379607 0.433274 0.043 Uiso 1 1 calc R U . . .
C171 C 0.6114(2) 0.62433(18) 0.38181(15) 0.0340(5) Uani 1 1 d . . . . .
H17A H 0.549984 0.641869 0.420905 0.051 Uiso 1 1 calc R U . . .
H17B H 0.663639 0.692438 0.358312 0.051 Uiso 1 1 calc R U . . .
H17C H 0.675082 0.588146 0.416815 0.051 Uiso 1 1 calc R U . . .
C172 C 0.4408(2) 0.60842(18) 0.23953(15) 0.0313(5) Uani 1 1 d . . . . .
H17D H 0.378458 0.556130 0.193417 0.047 Uiso 1 1 calc R U . . .
H17E H 0.502417 0.666025 0.210043 0.047 Uiso 1 1 calc R U . . .
H17F H 0.386997 0.642046 0.274705 0.047 Uiso 1 1 calc R U . . .
C182 C 0.2228(2) 0.05506(18) 0.29090(16) 0.0346(5) Uani 1 1 d . . . . .
H18A H 0.150721 0.048860 0.328807 0.052 Uiso 1 1 calc R U . . .
H18B H 0.233008 -0.018452 0.277633 0.052 Uiso 1 1 calc R U . . .
H18C H 0.197550 0.088582 0.234131 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5458(2) 0.29737(18) 0.07898(14) 0.0282(4) Uani 1 1 d . . . . .
C271 C 0.3028(2) 0.1721(2) 0.05674(16) 0.0373(5) Uani 1 1 d . . . . .
H27A H 0.211709 0.163422 0.074185 0.056 Uiso 1 1 calc R U . . .
H27B H 0.340381 0.111863 0.080240 0.056 Uiso 1 1 calc R U . . .
H27C H 0.294850 0.170473 -0.009412 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9271(2) 0.34951(18) 0.19584(14) 0.0282(4) Uani 1 1 d . . . . .
H28 H 0.901328 0.347984 0.257937 0.034 Uiso 1 1 calc R U . . .
C282 C 1.0269(2) 0.46160(19) 0.18664(18) 0.0388(5) Uani 1 1 d . . . . .
H28A H 1.054841 0.464723 0.126518 0.058 Uiso 1 1 calc R U . . .
H28B H 1.108231 0.471882 0.233085 0.058 Uiso 1 1 calc R U . . .
H28C H 0.981633 0.520066 0.194430 0.058 Uiso 1 1 calc R U . . .
C372 C 0.7359(2) 0.23665(17) 0.58972(14) 0.0267(4) Uani 1 1 d . . . . .
H37D H 0.794182 0.189843 0.614836 0.040 Uiso 1 1 calc R U . . .
H37E H 0.640354 0.192193 0.575393 0.040 Uiso 1 1 calc R U . . .
H37F H 0.741881 0.295844 0.634189 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3998(2) 0.2837(2) 0.09653(14) 0.0342(5) Uani 1 1 d . . . . .
H27 H 0.400705 0.286217 0.163487 0.041 Uiso 1 1 calc R U . . .
C381 C 0.6658(3) 0.0415(2) 0.11973(15) 0.0391(6) Uani 1 1 d . . . . .
H38A H 0.721741 -0.011013 0.131291 0.059 Uiso 1 1 calc R U . . .
H38B H 0.724538 0.113368 0.107520 0.059 Uiso 1 1 calc R U . . .
H38C H 0.594510 0.014616 0.067214 0.059 Uiso 1 1 calc R U . . .
C382 C 0.4938(3) -0.05633(18) 0.21520(19) 0.0415(6) Uani 1 1 d . . . . .
H38D H 0.419361 -0.071918 0.163495 0.062 Uiso 1 1 calc R U . . .
H38E H 0.455645 -0.051162 0.271038 0.062 Uiso 1 1 calc R U . . .
H38F H 0.539818 -0.115832 0.218948 0.062 Uiso 1 1 calc R U . . .
C281 C 0.9968(2) 0.25675(19) 0.18626(16) 0.0338(5) Uani 1 1 d . . . . .
H28D H 0.937420 0.186979 0.202198 0.051 Uiso 1 1 calc R U . . .
H28E H 1.085011 0.273479 0.226855 0.051 Uiso 1 1 calc R U . . .
H28F H 1.012674 0.250511 0.123588 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2458(2) 0.26332(19) 0.39418(14) 0.0311(5) Uani 1 1 d . . . . .
H15 H 0.180338 0.202472 0.413212 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6982(3) 0.3091(2) -0.03163(15) 0.0395(6) Uani 1 1 d . . . . .
H24 H 0.710992 0.306185 -0.093181 0.047 Uiso 1 1 calc R U . . .
C181 C 0.4002(3) 0.0787(2) 0.43099(17) 0.0422(6) Uani 1 1 d . . . . .
H18D H 0.490022 0.123899 0.460142 0.063 Uiso 1 1 calc R U . . .
H18E H 0.405713 0.003249 0.419999 0.063 Uiso 1 1 calc R U . . .
H18F H 0.331349 0.077839 0.470547 0.063 Uiso 1 1 calc R U . . .
C272 C 0.3464(2) 0.3793(2) 0.0571(2) 0.0461(7) Uani 1 1 d . . . . .
H27D H 0.257707 0.376295 0.076274 0.069 Uiso 1 1 calc R U . . .
H27E H 0.334831 0.373284 -0.009159 0.069 Uiso 1 1 calc R U . . .
H27F H 0.412551 0.449359 0.078853 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5670(2) 0.2922(2) -0.01025(15) 0.0371(5) Uani 1 1 d . . . . .
H23 H 0.490379 0.276814 -0.057383 0.044 Uiso 1 1 calc R U . . .
H1 H 0.789(3) 0.4895(18) 0.3115(16) 0.037(7) Uiso 1 1 d D . . . .


_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
Sb1 O1 1.9198(12) . ?
Sb1 C31 2.1401(17) . ?
Sb1 C21 2.1402(19) . ?
Sb1 C11 2.1551(18) . ?
S1 O3 1.4414(14) . ?
S1 O4 1.4381(14) . ?
S1 O2 1.4475(13) . ?
S1 C4 1.828(2) . ?
F2 C4 1.335(2) . ?
F1 C4 1.338(2) . ?
O1 H1 0.807(17) . ?
F3 C4 1.330(2) . ?
C31 C36 1.413(3) . ?
C31 C32 1.413(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C33 C32 1.400(3) . ?
C17 H17 1.0000 . ?
C17 C12 1.513(3) . ?
C17 C171 1.527(3) . ?
C17 C172 1.538(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C21 C26 1.406(3) . ?
C21 C22 1.412(3) . ?
C37 H37 1.0000 . ?
C37 C371 1.516(3) . ?
C37 C32 1.521(3) . ?
C37 C372 1.544(3) . ?
C36 C38 1.520(3) . ?
C36 C35 1.399(3) . ?
C11 C12 1.409(3) . ?
C11 C16 1.411(3) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C12 C13 1.397(3) . ?
C38 H38 1.0000 . ?
C38 C381 1.533(3) . ?
C38 C382 1.534(3) . ?
C18 H18 1.0000 . ?
C18 C16 1.514(3) . ?
C18 C182 1.528(3) . ?
C18 C181 1.528(3) . ?
C16 C15 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C35 H35 0.9500 . ?
C26 C25 1.400(3) . ?
C26 C28 1.524(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C22 C27 1.515(3) . ?
C22 C23 1.386(3) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C271 C27 1.548(3) . ?
C28 H28 1.0000 . ?
C28 C282 1.528(3) . ?
C28 C281 1.534(3) . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C27 H27 1.0000 . ?
C27 C272 1.531(3) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C23 H23 0.9500 . ?

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 Sb1 C31 100.18(6) . . ?
O1 Sb1 C21 105.05(7) . . ?
O1 Sb1 C11 102.67(6) . . ?
C31 Sb1 C11 116.45(7) . . ?
C21 Sb1 C31 107.74(7) . . ?
C21 Sb1 C11 121.60(7) . . ?
O3 S1 O2 114.63(9) . . ?
O3 S1 C4 102.89(9) . . ?
O4 S1 O3 115.59(8) . . ?
O4 S1 O2 114.99(8) . . ?
O4 S1 C4 103.36(9) . . ?
O2 S1 C4 102.84(9) . . ?
Sb1 O1 H1 111.2(18) . . ?
C36 C31 Sb1 118.62(13) . . ?
C32 C31 Sb1 118.94(13) . . ?
C32 C31 C36 121.81(16) . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.11(18) . . ?
C32 C33 H33 119.4 . . ?
C12 C17 H17 108.1 . . ?
C12 C17 C171 110.83(16) . . ?
C12 C17 C172 111.39(16) . . ?
C171 C17 H17 108.1 . . ?
C171 C17 C172 110.19(17) . . ?
C172 C17 H17 108.1 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.60(18) . . ?
C35 C34 H34 119.7 . . ?
C26 C21 Sb1 117.53(14) . . ?
C26 C21 C22 122.19(18) . . ?
C22 C21 Sb1 120.10(14) . . ?
C371 C37 H37 108.2 . . ?
C371 C37 C32 112.00(16) . . ?
C371 C37 C372 108.44(16) . . ?
C32 C37 H37 108.2 . . ?
C32 C37 C372 111.62(15) . . ?
C372 C37 H37 108.2 . . ?
C31 C36 C38 125.00(17) . . ?
C35 C36 C31 117.59(17) . . ?
C35 C36 C38 117.15(17) . . ?
C12 C11 Sb1 119.16(13) . . ?
C12 C11 C16 121.65(17) . . ?
C16 C11 Sb1 119.06(14) . . ?
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 . . ?
C11 C12 C17 125.59(17) . . ?
C13 C12 C17 117.21(18) . . ?
C13 C12 C11 117.16(18) . . ?
C31 C32 C37 125.03(16) . . ?
C33 C32 C31 117.41(17) . . ?
C33 C32 C37 117.52(16) . . ?
C36 C38 H38 107.9 . . ?
C36 C38 C381 113.83(18) . . ?
C36 C38 C382 109.97(18) . . ?
C381 C38 H38 107.9 . . ?
C381 C38 C382 109.21(19) . . ?
C382 C38 H38 107.9 . . ?
C16 C18 H18 107.6 . . ?
C16 C18 C182 112.14(17) . . ?
C16 C18 C181 110.77(18) . . ?
C182 C18 H18 107.6 . . ?
C181 C18 H18 107.6 . . ?
C181 C18 C182 111.01(17) . . ?
C11 C16 C18 123.99(18) . . ?
C15 C16 C11 118.24(19) . . ?
C15 C16 C18 117.76(18) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C34 C35 C36 120.98(18) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C21 C26 C28 126.67(18) . . ?
C25 C26 C21 116.95(18) . . ?
C25 C26 C28 116.37(18) . . ?
F2 C4 S1 111.28(13) . . ?
F2 C4 F1 107.30(17) . . ?
F1 C4 S1 111.68(13) . . ?
F3 C4 S1 111.10(14) . . ?
F3 C4 F2 107.65(16) . . ?
F3 C4 F1 107.63(16) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 H25 119.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 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 . . ?
C18 C182 H18A 109.5 . . ?
C18 C182 H18B 109.5 . . ?
C18 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C21 C22 C27 124.21(18) . . ?
C23 C22 C21 118.04(19) . . ?
C23 C22 C27 117.72(18) . . ?
H27A C271 H27B 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
C26 C28 H28 107.9 . . ?
C26 C28 C282 110.95(18) . . ?
C26 C28 C281 111.60(18) . . ?
C282 C28 H28 107.9 . . ?
C282 C28 C281 110.43(18) . . ?
C281 C28 H28 107.9 . . ?
C28 C282 H28A 109.5 . . ?
C28 C282 H28B 109.5 . . ?
C28 C282 H28C 109.5 . . ?
H28A C282 H28B 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
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 . . ?
C22 C27 C271 111.93(18) . . ?
C22 C27 H27 108.3 . . ?
C22 C27 C272 109.7(2) . . ?
C271 C27 H27 108.3 . . ?
C272 C27 C271 110.28(17) . . ?
C272 C27 H27 108.3 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38B 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38E 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C28 C281 H28D 109.5 . . ?
C28 C281 H28E 109.5 . . ?
C28 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C18 C181 H18D 109.5 . . ?
C18 C181 H18E 109.5 . . ?
C18 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
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 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?

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
Sb1 C31 C36 C38 -22.4(3) . . . . ?
Sb1 C31 C36 C35 163.62(14) . . . . ?
Sb1 C31 C32 C33 -163.05(14) . . . . ?
Sb1 C31 C32 C37 19.4(2) . . . . ?
Sb1 C21 C26 C25 177.18(16) . . . . ?
Sb1 C21 C26 C28 -1.3(3) . . . . ?
Sb1 C21 C22 C27 6.7(3) . . . . ?
Sb1 C21 C22 C23 -175.15(17) . . . . ?
Sb1 C11 C12 C17 10.6(3) . . . . ?
Sb1 C11 C12 C13 -171.71(14) . . . . ?
Sb1 C11 C16 C18 -10.0(2) . . . . ?
Sb1 C11 C16 C15 171.51(14) . . . . ?
O3 S1 C4 F2 -63.53(16) . . . . ?
O3 S1 C4 F1 176.58(13) . . . . ?
O3 S1 C4 F3 56.40(15) . . . . ?
O4 S1 C4 F2 175.82(14) . . . . ?
O4 S1 C4 F1 55.93(15) . . . . ?
O4 S1 C4 F3 -64.25(15) . . . . ?
O2 S1 C4 F2 55.85(16) . . . . ?
O2 S1 C4 F1 -64.04(15) . . . . ?
O2 S1 C4 F3 175.78(13) . . . . ?
C31 C36 C38 C381 123.4(2) . . . . ?
C31 C36 C38 C382 -113.7(2) . . . . ?
C31 C36 C35 C34 1.4(3) . . . . ?
C33 C34 C35 C36 3.5(3) . . . . ?
C17 C12 C13 C14 176.7(2) . . . . ?
C34 C33 C32 C31 -2.6(3) . . . . ?
C34 C33 C32 C37 175.16(17) . . . . ?
C21 C26 C25 C24 -2.6(3) . . . . ?
C21 C26 C28 C282 -118.1(2) . . . . ?
C21 C26 C28 C281 118.3(2) . . . . ?
C21 C22 C27 C271 -123.5(2) . . . . ?
C21 C22 C27 C272 113.8(2) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C36 C31 C32 C33 7.7(3) . . . . ?
C36 C31 C32 C37 -169.84(18) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C11 C16 C15 C14 1.5(3) . . . . ?
C371 C37 C32 C31 -117.59(19) . . . . ?
C371 C37 C32 C33 64.9(2) . . . . ?
C12 C11 C16 C18 174.10(18) . . . . ?
C12 C11 C16 C15 -4.3(3) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C32 C31 C36 C38 166.83(19) . . . . ?
C32 C31 C36 C35 -7.2(3) . . . . ?
C32 C33 C34 C35 -2.9(3) . . . . ?
C38 C36 C35 C34 -173.02(19) . . . . ?
C18 C16 C15 C14 -177.03(19) . . . . ?
C16 C11 C12 C17 -173.52(18) . . . . ?
C16 C11 C12 C13 4.1(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C35 C36 C38 C381 -62.6(2) . . . . ?
C35 C36 C38 C382 60.3(2) . . . . ?
C26 C21 C22 C27 -178.3(2) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C25 C26 C28 C282 63.4(3) . . . . ?
C25 C26 C28 C281 -60.2(3) . . . . ?
C25 C24 C23 C22 0.8(4) . . . . ?
C171 C17 C12 C11 -111.3(2) . . . . ?
C171 C17 C12 C13 71.0(2) . . . . ?
C172 C17 C12 C11 125.6(2) . . . . ?
C172 C17 C12 C13 -52.1(2) . . . . ?
C182 C18 C16 C11 -127.0(2) . . . . ?
C182 C18 C16 C15 51.4(3) . . . . ?
C22 C21 C26 C25 2.1(3) . . . . ?
C22 C21 C26 C28 -176.4(2) . . . . ?
C28 C26 C25 C24 176.0(2) . . . . ?
C372 C37 C32 C31 120.6(2) . . . . ?
C372 C37 C32 C33 -56.9(2) . . . . ?
C27 C22 C23 C24 177.0(2) . . . . ?
C181 C18 C16 C11 108.3(2) . . . . ?
C181 C18 C16 C15 -73.2(2) . . . . ?
C23 C22 C27 C271 58.4(3) . . . . ?
C23 C22 C27 C272 -64.4(3) . . . . ?

_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 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2250585'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_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         'C36 H52 O Sb, C6 H3 N2 O5, 2(C H Cl3)'
_chemical_formula_sum            'C44 H57 Cl6 N2 O6 Sb'
_chemical_formula_weight         1044.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H54 O8 Sb1 N3'
_chemical_oxdiff_usercomment     'Dipp3SbOH DNP AG0005'
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'
Sb Sb -0.0562 5.8946 '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'

_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                   11.1814(2)
_cell_length_b                   14.1312(3)
_cell_length_c                   16.4708(4)
_cell_angle_alpha                79.673(2)
_cell_angle_beta                 74.232(2)
_cell_angle_gamma                76.038(2)
_cell_volume                     2412.49(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22756
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.0660
_cell_measurement_theta_min      2.8070
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_T_max  0.60561
_exptl_absorpt_correction_T_min  0.57292
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0338
0 2 1 0.0447
1 -1 2 0.0589
-1 1 -2 0.0615
-1 2 -2 0.0613
0 1 1 0.0454
0 -1 -1 0.0308
0 1 2 0.0415
0 0 -1 0.0133
0 0 1 0.0318
0 -1 2 0.0361
-1 0 -2 0.0705
1 2 2 0.0680
-1 -2 -2 0.0579
0 -1 1 0.0390
1 0 -2 0.0464
-1 0 2 0.0820
-1 -1 2 0.0765
-1 1 1 0.0944
1 1 -2 0.0546
0 2 -1 0.0404
-2 -1 -1 0.1043
-2 0 -1 0.1036
2 1 1 0.0833
2 -1 1 0.0733
1 0 1 0.0708
1 1 1 0.0759
0 -1 0 0.0350

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.051
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
0.0008 -1.9975 -0.9987 -0.0317 -0.1236 0.1975
-0.0008 1.9975 0.9987 0.0317 0.1236 -0.1975
0.9986 -0.9989 2.0003 0.0490 0.1563 0.2099
-0.9986 0.9989 -2.0003 -0.0490 -0.1563 -0.2099
-0.9987 1.9977 -2.0007 -0.0199 -0.1407 -0.3180
-0.0007 0.9987 0.9991 0.0027 0.1080 -0.0894
0.0007 -0.9987 -0.9991 -0.0027 -0.1080 0.0894
-0.0013 0.9985 1.9987 -0.0236 0.2004 -0.0707
0.0006 0.0001 -0.9995 0.0263 -0.0924 -0.0187
-0.0006 -0.0001 0.9995 -0.0263 0.0924 0.0187
-0.0011 -0.9991 1.9995 -0.0817 0.1692 0.1456
-0.9985 0.0001 -1.9999 -0.0780 -0.1719 -0.1018
0.9983 1.9976 1.9991 0.1360 0.2031 -0.1145
-0.9983 -1.9976 -1.9991 -0.1360 -0.2031 0.1145
-0.0005 -0.9990 0.9999 -0.0553 0.0768 0.1269
1.0009 0.0005 -1.9983 0.1833 -0.1978 0.0268
-1.0009 -0.0005 1.9983 -0.1833 0.1978 -0.0268
-1.0007 -0.9993 1.9987 -0.2123 0.1822 0.0814
-1.0004 0.9985 0.9984 -0.1279 0.1209 -0.1537
1.0007 0.9993 -1.9987 0.2123 -0.1822 -0.0814
0.0004 1.9978 -1.0004 0.0844 -0.0612 -0.2350
-1.9986 -0.9991 -1.0007 -0.2640 -0.0821 -0.0391
-1.9988 -0.0003 -1.0011 -0.2349 -0.0665 -0.1473
1.9986 0.9991 1.0007 0.2640 0.0821 0.0391
1.9989 -0.9985 1.0015 0.2059 0.0509 0.2554
0.9991 0.0001 1.0003 0.1043 0.0795 0.0830
0.9990 0.9989 0.9999 0.1333 0.0951 -0.0251
0.0001 -0.9988 0.0004 -0.0290 -0.0156 0.1081

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_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     27.00  55.00   0.50    0.11    --   49.41-113.00-120.00   56
  2  ω     74.00 108.00   0.50    0.45    --  105.75-113.00-120.00   68
  3  ω     36.00  81.00   0.50    0.45    --  105.75-125.00 -30.00   90
  4  ω     35.00 104.00   0.50    0.45    --  105.75 -99.00  60.00  138
  5  ω     81.00 106.00   0.50    0.45    --  105.75 -99.00 120.00   50
  6  ω     76.00 103.00   0.50    0.45    --  105.75 -99.00  90.00   54
  7  ω     35.00  67.00   0.50    0.45    --  105.75 -99.00 120.00   64
  8  ω     37.00  63.00   0.50    0.45    --  105.75 -99.00  90.00   52
  9  ω     63.00  89.00   0.50    0.45    --  105.75 -99.00 -30.00   52
 10  ω     35.00 105.00   0.50    0.45    --  105.75 -99.00   0.00  140
 11  ω     40.00 106.00   0.50    0.45    --  105.75 -99.00 -90.00  132
 12  ω     39.00 104.00   0.50    0.45    --  105.75 -99.00-120.00  130
 13  ω     50.00  93.00   0.50    0.45    --  105.75 -99.00-180.00   86
 14  ω    -23.00  14.00   0.50    0.11    --   49.41 -19.00 -30.00   74
 15  ω     35.00  61.00   0.50    0.45    --  105.75 -57.00-120.00   52
 16  ω     71.00 103.00   0.50    0.45    --  105.75 -77.00 -30.00   64
 17  ω     34.00  59.00   0.50    0.45    --  105.75 -57.00  60.00   50
 18  ω     34.00  67.00   0.50    0.45    --  105.75 -57.00  90.00   66
 19  ω     42.00  67.00   0.50    0.45    --  105.75 -57.00 120.00   50
 20  ω     36.00  65.00   0.50    0.45    --  105.75 -57.00 150.00   58
 21  ω    104.00 165.00   0.50    0.45    --  105.75 113.00 -28.00  122
 22  ω     98.00 176.00   0.50    0.45    --  105.75  19.00 -30.00  156
 23  ω     95.00 169.00   0.50    0.45    --  105.75  57.00  30.00  148
 24  ω    110.00 172.00   0.50    0.45    --  105.75  38.00  60.00  124
 25  ω    141.00 178.00   0.50    0.45    --  105.75  77.00 120.00   74
 26  ω    100.00 135.00   0.50    0.45    --  105.75  77.00 120.00   70
 27  ω     82.00 120.00   0.50    0.11    --   49.41  57.00 -60.00   76
 28  ω    -60.00  19.00   0.50    0.11    --  -49.41  57.00 -90.00  158
 29  ω    -42.00 -16.00   0.50    0.45    --  -84.25  38.00-180.00   52
 30  ω    -40.00 -15.00   0.50    0.45    --  -84.25  38.00 -90.00   50
 31  ω    -41.00  22.00   0.50    0.11    --  -49.41  38.00 150.00  126
 32  ω    -42.00 -17.00   0.50    0.45    --  -84.25  38.00 150.00   50
 33  ω    -41.00 -15.00   0.50    0.45    --  -84.25  38.00  60.00   52
 34  ω    -80.00 -11.00   0.50    0.11    --  -49.41 113.00 -28.00  138
 35  ω    -49.00 -23.00   0.50    0.45    --  -84.25 113.00 -28.00   52
 36  ω   -113.00 -82.00   0.50    0.11    --  -49.41 -57.00   0.00   62
 37  ω   -153.00 -94.00   0.50    0.45    --  -84.25 -57.00 -60.00  118
 38  ω   -121.00 -85.00   0.50    0.11    --  -49.41 -57.00-150.00   72
 39  ω   -156.00-129.00   0.50    0.45    --  -84.25 -77.00-150.00   54
 40  ω   -118.00 -82.00   0.50    0.45    --  -84.25-113.00-120.00   72
 41  ω   -114.00 -89.00   0.50    0.45    --  -84.25-125.00-180.00   50
 42  ω   -155.00-129.00   0.50    0.45    --  -84.25-125.00-180.00   52
 43  ω   -121.00 -96.00   0.50    0.11    --  -49.41-125.00  30.00   50
 44  ω   -116.00 -87.00   0.50    0.11    --  -49.41-125.00  60.00   58
;
_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      0.1306818000
_diffrn_orient_matrix_UB_12      0.0290640000
_diffrn_orient_matrix_UB_13      -0.0262490000
_diffrn_orient_matrix_UB_21      -0.0130176000
_diffrn_orient_matrix_UB_22      0.0156434000
_diffrn_orient_matrix_UB_23      0.0924475000
_diffrn_orient_matrix_UB_31      0.0642941000
_diffrn_orient_matrix_UB_32      -0.1082595000
_diffrn_orient_matrix_UB_33      0.0187745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8125
_reflns_number_total             8624
_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       '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)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.078
_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)+(0.0494P)²+2.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_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
 C5A-Cl1A \\sim C5A-Cl2A
 with sigma of 0.02
 C5A-Cl2A \\sim C5A-Cl3A
 with sigma of 0.02
 C5A-Cl3A \\sim C5A-Cl1A
 with sigma of 0.02
 C5A-Cl1A \\sim C5B-Cl1B
 with sigma of 0.02
 C5A-Cl2A \\sim C5B-Cl2B
 with sigma of 0.02
 C5A-Cl3A \\sim C5B-Cl3B
 with sigma of 0.02
 C6A-Cl4A \\sim C6B-Cl4B
 with sigma of 0.02
 C6A-Cl5A \\sim C6B-Cl5B
 with sigma of 0.02
 C6A-Cl6A \\sim C6B-Cl6B
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1A-Cl3A
 with sigma of 0.02
 Cl4A-Cl5A \\sim Cl4A-Cl6A
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1B-Cl2B
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl2B-Cl3B
 with sigma of 0.02
 Cl3A-Cl1A \\sim Cl3B-Cl1B
 with sigma of 0.02
 Cl4A-Cl5A \\sim Cl4B-Cl5B
 with sigma of 0.02
 Cl5A-Cl6A \\sim Cl5B-Cl6B
 with sigma of 0.02
 Cl6A-Cl4A \\sim Cl6B-Cl4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl5B \\sim Cl6A \\sim Cl6B \\sim C6B \\sim Cl5A \\sim C6A \\sim Cl4B \\sim
Cl4A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Cl3B \\sim Cl3A \\sim C5B \\sim C5A \\sim Cl2A \\sim Cl2B \\sim Cl1B \\sim
Cl1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Rigid body (RIGU) restrains
 Cl5B, Cl6A, Cl6B, C6B, Cl5A, C6A, Cl4B, Cl4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3B, Cl3A, C5B, C5A, Cl2A, Cl2B, Cl1B, Cl1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C5B)=Sof(H5B)=Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C6B)=Sof(H6B)=Sof(Cl5B)=
 Sof(Cl4B)=Sof(Cl6B)=1-FVAR(1)
 Sof(C5A)=Sof(H5A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C6A)=Sof(H6A)=Sof(Cl4A)=
 Sof(Cl5A)=Sof(Cl6A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C37(H37), C38(H38), C18(H18), C27(H27), C28(H28), C5A(H5A),
 C6A(H6A), C5B(H5B), C6B(H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C33(H33), C24(H24), C45(H45), C43(H43), C14(H14), C15(H15),
 C23(H23), C13(H13), C25(H25), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C171(H17A,H17B,H17C), C371(H37A,H37B,H37C), C181(H18A,H18B,H18C), C382(H38A,
 H38B,H38C), C172(H17D,H17E,H17F), C182(H18D,H18E,H18F), C372(H37D,H37E,H37F),
 C281(H28A,H28B,H28C), C272(H27A,H27B,H27C), C381(H38D,H38E,H38F), C282(H28D,
 H28E,H28F), C271(H27D,H27E,H27F)
;
_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
Sb1 Sb 0.43354(2) 0.31994(2) 0.81873(2) 0.01902(7) Uani 1 1 d . . . . .
O1 O 0.58633(18) 0.26050(14) 0.85263(13) 0.0240(4) Uani 1 1 d D . . . .
O2 O 0.7742(2) 0.17003(15) 0.75083(14) 0.0296(5) Uani 1 1 d . . . . .
O5 O 1.2496(2) -0.14019(16) 0.81636(17) 0.0392(5) Uani 1 1 d . . . . .
O6 O 1.1349(2) -0.13655(17) 0.94542(16) 0.0399(6) Uani 1 1 d . . . . .
O3 O 0.9839(2) 0.19954(18) 0.61640(16) 0.0466(6) Uani 1 1 d . . . . .
O4 O 1.0805(3) 0.0551(2) 0.58339(17) 0.0537(7) Uani 1 1 d . . . . .
N2 N 1.1517(2) -0.10921(18) 0.86814(19) 0.0308(6) Uani 1 1 d . . . . .
C11 C 0.2988(3) 0.30660(18) 0.93844(18) 0.0209(5) Uani 1 1 d . . . . .
N1 N 1.0154(3) 0.1110(2) 0.63588(18) 0.0352(6) Uani 1 1 d . . . . .
C31 C 0.4601(3) 0.46627(19) 0.76379(18) 0.0227(6) Uani 1 1 d . . . . .
C17 C 0.4511(3) 0.3431(2) 1.01748(19) 0.0244(6) Uani 1 1 d . . . . .
H17 H 0.489470 0.372225 0.959020 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5806(3) 0.4803(2) 0.71544(19) 0.0247(6) Uani 1 1 d . . . . .
C46 C 0.8475(3) 0.0689(2) 0.8660(2) 0.0273(6) Uani 1 1 d . . . . .
H46 H 0.770942 0.092256 0.905523 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5973(3) 0.5775(2) 0.6907(2) 0.0320(7) Uani 1 1 d . . . . .
H33 H 0.677494 0.589308 0.657596 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3541(4) 0.0982(3) 0.6503(2) 0.0417(8) Uani 1 1 d . . . . .
H24 H 0.339334 0.055195 0.617490 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2233(3) 0.5372(2) 0.82782(19) 0.0279(6) Uani 1 1 d . . . . .
H37 H 0.218932 0.466330 0.834358 0.033 Uiso 1 1 calc R U . . .
C171 C 0.5523(3) 0.2605(2) 1.0476(2) 0.0315(7) Uani 1 1 d . . . . .
H17A H 0.517725 0.233307 1.106058 0.047 Uiso 1 1 calc R U . . .
H17B H 0.626621 0.286872 1.045692 0.047 Uiso 1 1 calc R U . . .
H17C H 0.577354 0.208639 1.010426 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9393(3) -0.0010(2) 0.8956(2) 0.0276(6) Uani 1 1 d . . . . .
H45 H 0.926438 -0.024616 0.954389 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3367(3) 0.30490(19) 1.01363(18) 0.0225(6) Uani 1 1 d . . . . .
C16 C 0.1812(3) 0.2835(2) 0.94073(19) 0.0236(6) Uani 1 1 d . . . . .
C38 C 0.6943(3) 0.3993(2) 0.68881(19) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.664332 0.335954 0.699884 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3494(3) 0.2631(2) 0.6728(2) 0.0289(6) Uani 1 1 d . . . . .
C43 C 1.0737(3) -0.0027(2) 0.7526(2) 0.0276(6) Uani 1 1 d . . . . .
H43 H 1.149810 -0.028783 0.713973 0.033 Uiso 1 1 calc R U . . .
C371 C 0.1845(3) 0.5694(3) 0.9166(2) 0.0384(8) Uani 1 1 d . . . . .
H37A H 0.239689 0.527074 0.951489 0.058 Uiso 1 1 calc R U . . .
H37B H 0.096163 0.563971 0.942862 0.058 Uiso 1 1 calc R U . . .
H37C H 0.192630 0.637689 0.912404 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4285(3) 0.1209(2) 0.7694(2) 0.0289(6) Uani 1 1 d . . . . .
C181 C 0.0950(3) 0.2079(3) 0.8441(2) 0.0385(8) Uani 1 1 d . . . . .
H18A H 0.035984 0.180705 0.893298 0.058 Uiso 1 1 calc R U . . .
H18B H 0.174266 0.159264 0.830881 0.058 Uiso 1 1 calc R U . . .
H18C H 0.056936 0.224482 0.795053 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4034(3) 0.2233(2) 0.74302(19) 0.0240(6) Uani 1 1 d . . . . .
C14 C 0.1518(3) 0.2390(2) 1.0924(2) 0.0308(7) Uani 1 1 d . . . . .
H14 H 0.104859 0.211355 1.144715 0.037 Uiso 1 1 calc R U . . .
C382 C 0.7900(3) 0.3902(2) 0.7425(2) 0.0294(6) Uani 1 1 d . . . . .
H38A H 0.861510 0.335750 0.726736 0.044 Uiso 1 1 calc R U . . .
H38B H 0.748591 0.377594 0.802861 0.044 Uiso 1 1 calc R U . . .
H38C H 0.821183 0.451470 0.732281 0.044 Uiso 1 1 calc R U . . .
C172 C 0.4098(3) 0.4241(2) 1.0767(2) 0.0326(7) Uani 1 1 d . . . . .
H17D H 0.371332 0.396921 1.134355 0.049 Uiso 1 1 calc R U . . .
H17E H 0.347681 0.478009 1.055909 0.049 Uiso 1 1 calc R U . . .
H17F H 0.484035 0.448850 1.077559 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1100(3) 0.2487(2) 1.0190(2) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.031721 0.231485 1.022025 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4022(3) 0.0602(2) 0.7207(2) 0.0376(7) Uani 1 1 d . . . . .
H23 H 0.417822 -0.008875 0.736633 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1229(3) 0.3005(2) 0.8646(2) 0.0283(6) Uani 1 1 d . . . . .
H18 H 0.183983 0.326527 0.813827 0.034 Uiso 1 1 calc R U . . .
C44 C 1.0526(3) -0.0376(2) 0.8382(2) 0.0270(6) Uani 1 1 d . . . . .
C36 C 0.3585(3) 0.5462(2) 0.78343(19) 0.0263(6) Uani 1 1 d . . . . .
C13 C 0.2616(3) 0.2692(2) 1.08994(19) 0.0272(6) Uani 1 1 d . . . . .
H13 H 0.286375 0.265572 1.141379 0.033 Uiso 1 1 calc R U . . .
C182 C -0.0009(3) 0.3790(3) 0.8798(2) 0.0336(7) Uani 1 1 d . . . . .
H18D H -0.028596 0.400052 0.826660 0.050 Uiso 1 1 calc R U . . .
H18E H 0.014000 0.435615 0.899501 0.050 Uiso 1 1 calc R U . . .
H18F H -0.066941 0.351090 0.923019 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4756(3) 0.0716(2) 0.8482(2) 0.0323(7) Uani 1 1 d . . . . .
H27 H 0.498952 0.122614 0.872550 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3273(3) 0.1979(3) 0.6271(2) 0.0380(7) Uani 1 1 d . . . . .
H25 H 0.293024 0.222863 0.578915 0.046 Uiso 1 1 calc R U . . .
C372 C 0.1298(3) 0.5951(2) 0.7748(2) 0.0369(7) Uani 1 1 d . . . . .
H37D H 0.045156 0.581311 0.801651 0.055 Uiso 1 1 calc R U . . .
H37E H 0.157882 0.575323 0.717414 0.055 Uiso 1 1 calc R U . . .
H37F H 0.126724 0.665540 0.771399 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5005(3) 0.6561(2) 0.7131(2) 0.0380(8) Uani 1 1 d . . . . .
H34 H 0.515288 0.721047 0.697299 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8616(3) 0.1084(2) 0.7785(2) 0.0259(6) Uani 1 1 d . . . . .
C42 C 0.9830(3) 0.0702(2) 0.7242(2) 0.0272(6) Uani 1 1 d . . . . .
C28 C 0.3167(3) 0.3725(2) 0.6441(2) 0.0316(7) Uani 1 1 d . . . . .
H28 H 0.310209 0.407512 0.693207 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3824(3) 0.6407(2) 0.7582(2) 0.0356(7) Uani 1 1 d . . . . .
H35 H 0.315884 0.695637 0.772483 0.043 Uiso 1 1 calc R U . . .
C281 C 0.1875(3) 0.4041(3) 0.6199(2) 0.0411(8) Uani 1 1 d . . . . .
H28A H 0.192454 0.375122 0.568990 0.062 Uiso 1 1 calc R U . . .
H28B H 0.166318 0.475894 0.608362 0.062 Uiso 1 1 calc R U . . .
H28C H 0.121641 0.381416 0.666945 0.062 Uiso 1 1 calc R U . . .
C272 C 0.3733(3) 0.0283(2) 0.9162(2) 0.0362(7) Uani 1 1 d . . . . .
H27A H 0.301084 0.081184 0.934773 0.054 Uiso 1 1 calc R U . . .
H27B H 0.408138 -0.004905 0.964817 0.054 Uiso 1 1 calc R U . . .
H27C H 0.345122 -0.019014 0.892564 0.054 Uiso 1 1 calc R U . . .
C381 C 0.7606(3) 0.4154(2) 0.5941(2) 0.0329(7) Uani 1 1 d . . . . .
H38D H 0.802480 0.471346 0.583633 0.049 Uiso 1 1 calc R U . . .
H38E H 0.697562 0.428793 0.560030 0.049 Uiso 1 1 calc R U . . .
H38F H 0.824017 0.356272 0.578275 0.049 Uiso 1 1 calc R U . . .
C282 C 0.4215(3) 0.4046(3) 0.5720(2) 0.0418(8) Uani 1 1 d . . . . .
H28D H 0.502519 0.383216 0.588578 0.063 Uiso 1 1 calc R U . . .
H28E H 0.402866 0.476289 0.559320 0.063 Uiso 1 1 calc R U . . .
H28F H 0.426807 0.374897 0.521343 0.063 Uiso 1 1 calc R U . . .
C271 C 0.5953(3) -0.0087(2) 0.8247(3) 0.0395(8) Uani 1 1 d . . . . .
H27D H 0.573629 -0.061421 0.803544 0.059 Uiso 1 1 calc R U . . .
H27E H 0.628733 -0.035481 0.875089 0.059 Uiso 1 1 calc R U . . .
H27F H 0.659717 0.019666 0.780388 0.059 Uiso 1 1 calc R U . . .
C5A C 1.1327(5) 0.1964(4) 0.4008(4) 0.0478(12) Uani 0.837(3) 1 d D U P A 1
H5A H 1.076367 0.189206 0.459238 0.057 Uiso 0.837(3) 1 calc R U P A 1
Cl1A Cl 1.1018(2) 0.31984(13) 0.3581(2) 0.0932(8) Uani 0.837(3) 1 d D U P A 1
Cl2A Cl 1.09909(17) 0.12162(15) 0.33922(13) 0.0664(5) Uani 0.837(3) 1 d D U P A
1
Cl3A Cl 1.2903(3) 0.1594(3) 0.4087(3) 0.0913(11) Uani 0.837(3) 1 d D U P A 1
C6A C 0.7340(6) 0.1465(4) 0.4784(4) 0.0534(10) Uani 0.837(3) 1 d D U P A 1
H6A H 0.807446 0.092093 0.460251 0.064 Uiso 0.837(3) 1 calc R U P A 1
Cl4A Cl 0.77112(17) 0.25850(11) 0.42053(9) 0.0672(4) Uani 0.837(3) 1 d D U P A
1
Cl5A Cl 0.60041(13) 0.12520(11) 0.45310(10) 0.0596(4) Uani 0.837(3) 1 d D U P A
1
Cl6A Cl 0.71121(15) 0.14901(13) 0.58723(8) 0.0448(4) Uani 0.837(3) 1 d D U P A
1
C5B C 1.140(2) 0.1895(15) 0.4102(17) 0.058(4) Uani 0.163(3) 1 d D U P A 2
H5B H 1.089440 0.152732 0.460018 0.069 Uiso 0.163(3) 1 calc R U P A 2
Cl1B Cl 1.0894(9) 0.3155(7) 0.4137(6) 0.072(2) Uani 0.163(3) 1 d D U P A 2
Cl2B Cl 1.1227(11) 0.1622(8) 0.3154(6) 0.080(3) Uani 0.163(3) 1 d D U P A 2
Cl3B Cl 1.3013(11) 0.1546(10) 0.4080(6) 0.045(2) Uani 0.163(3) 1 d D U P A 2
C6B C 0.731(3) 0.1356(17) 0.4771(15) 0.064(2) Uani 0.163(3) 1 d D U P A 2
H6B H 0.812112 0.100947 0.441875 0.077 Uiso 0.163(3) 1 calc R U P A 2
Cl5B Cl 0.6134(10) 0.0664(8) 0.4968(7) 0.090(2) Uani 0.163(3) 1 d D U P A 2
Cl4B Cl 0.6818(11) 0.2512(8) 0.4246(6) 0.097(2) Uani 0.163(3) 1 d D U P A 2
Cl6B Cl 0.7534(13) 0.1510(12) 0.5733(8) 0.086(3) Uani 0.163(3) 1 d D U P A 2
H1 H 0.638(4) 0.235(4) 0.812(2) 0.075(17) Uiso 1 1 d D . . . .


_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
Sb1 O1 1.8957(19) . ?
Sb1 C11 2.140(3) . ?
Sb1 C31 2.159(3) . ?
Sb1 C21 2.144(3) . ?
O1 H1 0.83(2) . ?
O2 C41 1.269(4) . ?
O5 N2 1.230(4) . ?
O6 N2 1.238(4) . ?
O3 N1 1.224(4) . ?
O4 N1 1.235(4) . ?
N2 C44 1.440(4) . ?
C11 C12 1.408(4) . ?
C11 C16 1.419(4) . ?
N1 C42 1.447(4) . ?
C31 C32 1.406(4) . ?
C31 C36 1.408(4) . ?
C17 H17 1.0000 . ?
C17 C171 1.533(4) . ?
C17 C12 1.523(4) . ?
C17 C172 1.542(4) . ?
C32 C33 1.403(4) . ?
C32 C38 1.515(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.370(4) . ?
C46 C41 1.430(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(5) . ?
C24 C25 1.373(5) . ?
C37 H37 1.0000 . ?
C37 C371 1.527(4) . ?
C37 C36 1.515(4) . ?
C37 C372 1.534(4) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.405(4) . ?
C12 C13 1.394(4) . ?
C16 C15 1.394(4) . ?
C16 C18 1.522(4) . ?
C38 H38 1.0000 . ?
C38 C382 1.533(4) . ?
C38 C381 1.536(4) . ?
C26 C21 1.415(4) . ?
C26 C25 1.391(5) . ?
C26 C28 1.518(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C43 C42 1.375(4) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C22 C21 1.416(4) . ?
C22 C23 1.401(5) . ?
C22 C27 1.523(5) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C181 C18 1.528(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C14 C13 1.382(5) . ?
C382 H38A 0.9800 . ?
C382 H38B 0.9800 . ?
C382 H38C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C18 H18 1.0000 . ?
C18 C182 1.543(4) . ?
C36 C35 1.394(4) . ?
C13 H13 0.9500 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C27 H27 1.0000 . ?
C27 C272 1.527(5) . ?
C27 C271 1.540(5) . ?
C25 H25 0.9500 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.375(5) . ?
C41 C42 1.447(4) . ?
C28 H28 1.0000 . ?
C28 C281 1.544(4) . ?
C28 C282 1.515(5) . ?
C35 H35 0.9500 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C272 H27A 0.9800 . ?
C272 H27B 0.9800 . ?
C272 H27C 0.9800 . ?
C381 H38D 0.9800 . ?
C381 H38E 0.9800 . ?
C381 H38F 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C5A H5A 1.0000 . ?
C5A Cl1A 1.748(5) . ?
C5A Cl2A 1.752(5) . ?
C5A Cl3A 1.746(5) . ?
C6A H6A 1.0000 . ?
C6A Cl4A 1.773(6) . ?
C6A Cl5A 1.760(6) . ?
C6A Cl6A 1.746(6) . ?
C5B H5B 1.0000 . ?
C5B Cl1B 1.740(16) . ?
C5B Cl2B 1.743(16) . ?
C5B Cl3B 1.745(16) . ?
C6B H6B 1.0000 . ?
C6B Cl5B 1.751(19) . ?
C6B Cl4B 1.743(19) . ?
C6B Cl6B 1.729(18) . ?

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 Sb1 C11 100.15(10) . . ?
O1 Sb1 C31 103.76(9) . . ?
O1 Sb1 C21 107.17(10) . . ?
C11 Sb1 C31 116.96(10) . . ?
C11 Sb1 C21 106.36(11) . . ?
C21 Sb1 C31 120.09(11) . . ?
Sb1 O1 H1 108(4) . . ?
O5 N2 O6 122.7(3) . . ?
O5 N2 C44 119.0(3) . . ?
O6 N2 C44 118.4(3) . . ?
C12 C11 Sb1 119.2(2) . . ?
C12 C11 C16 121.3(3) . . ?
C16 C11 Sb1 118.7(2) . . ?
O3 N1 O4 122.4(3) . . ?
O3 N1 C42 119.4(3) . . ?
O4 N1 C42 118.2(3) . . ?
C32 C31 Sb1 119.50(19) . . ?
C32 C31 C36 121.6(3) . . ?
C36 C31 Sb1 118.7(2) . . ?
C171 C17 H17 108.3 . . ?
C171 C17 C172 109.7(2) . . ?
C12 C17 H17 108.3 . . ?
C12 C17 C171 111.7(2) . . ?
C12 C17 C172 110.5(2) . . ?
C172 C17 H17 108.3 . . ?
C31 C32 C38 125.5(2) . . ?
C33 C32 C31 117.3(3) . . ?
C33 C32 C38 117.2(3) . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C41 123.0(3) . . ?
C41 C46 H46 118.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C371 C37 H37 107.6 . . ?
C371 C37 C372 110.5(3) . . ?
C36 C37 H37 107.6 . . ?
C36 C37 C371 111.7(3) . . ?
C36 C37 C372 111.5(3) . . ?
C372 C37 H37 107.6 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C44 119.5(3) . . ?
C44 C45 H45 120.2 . . ?
C11 C12 C17 124.4(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C17 117.9(3) . . ?
C11 C16 C18 124.5(3) . . ?
C15 C16 C11 118.0(3) . . ?
C15 C16 C18 117.4(3) . . ?
C32 C38 H38 108.1 . . ?
C32 C38 C382 109.9(2) . . ?
C32 C38 C381 112.9(2) . . ?
C382 C38 H38 108.1 . . ?
C382 C38 C381 109.4(2) . . ?
C381 C38 H38 108.1 . . ?
C21 C26 C28 123.5(3) . . ?
C25 C26 C21 117.7(3) . . ?
C25 C26 C28 118.7(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(3) . . ?
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 . . ?
C21 C22 C27 125.7(3) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 C27 117.2(3) . . ?
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 . . ?
C26 C21 Sb1 119.6(2) . . ?
C26 C21 C22 121.7(3) . . ?
C22 C21 Sb1 118.5(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C38 C382 H38A 109.5 . . ?
C38 C382 H38B 109.5 . . ?
C38 C382 H38C 109.5 . . ?
H38A C382 H38B 109.5 . . ?
H38A C382 H38C 109.5 . . ?
H38B C382 H38C 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 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C16 C18 C181 113.9(3) . . ?
C16 C18 H18 108.0 . . ?
C16 C18 C182 109.6(2) . . ?
C181 C18 H18 108.0 . . ?
C181 C18 C182 109.0(3) . . ?
C182 C18 H18 108.0 . . ?
C45 C44 N2 120.4(3) . . ?
C43 C44 N2 118.6(3) . . ?
C43 C44 C45 121.0(3) . . ?
C31 C36 C37 124.7(3) . . ?
C35 C36 C31 118.1(3) . . ?
C35 C36 C37 117.2(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
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 . . ?
C22 C27 H27 108.0 . . ?
C22 C27 C272 111.9(3) . . ?
C22 C27 C271 110.6(3) . . ?
C272 C27 H27 108.0 . . ?
C272 C27 C271 110.2(3) . . ?
C271 C27 H27 108.0 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 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 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
O2 C41 C46 122.8(3) . . ?
O2 C41 C42 123.1(3) . . ?
C46 C41 C42 114.1(3) . . ?
C43 C42 N1 116.7(3) . . ?
C43 C42 C41 123.3(3) . . ?
C41 C42 N1 120.0(3) . . ?
C26 C28 H28 107.2 . . ?
C26 C28 C281 112.7(3) . . ?
C281 C28 H28 107.2 . . ?
C282 C28 C26 111.2(3) . . ?
C282 C28 H28 107.2 . . ?
C282 C28 C281 111.0(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
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 . . ?
C27 C272 H27A 109.5 . . ?
C27 C272 H27B 109.5 . . ?
C27 C272 H27C 109.5 . . ?
H27A C272 H27B 109.5 . . ?
H27A C272 H27C 109.5 . . ?
H27B C272 H27C 109.5 . . ?
C38 C381 H38D 109.5 . . ?
C38 C381 H38E 109.5 . . ?
C38 C381 H38F 109.5 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 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 . . ?
C27 C271 H27D 109.5 . . ?
C27 C271 H27E 109.5 . . ?
C27 C271 H27F 109.5 . . ?
H27D C271 H27E 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
Cl1A C5A H5A 108.3 . . ?
Cl1A C5A Cl2A 110.8(3) . . ?
Cl2A C5A H5A 108.3 . . ?
Cl3A C5A H5A 108.3 . . ?
Cl3A C5A Cl1A 110.5(3) . . ?
Cl3A C5A Cl2A 110.5(3) . . ?
Cl4A C6A H6A 108.2 . . ?
Cl5A C6A H6A 108.2 . . ?
Cl5A C6A Cl4A 109.2(3) . . ?
Cl6A C6A H6A 108.2 . . ?
Cl6A C6A Cl4A 110.5(3) . . ?
Cl6A C6A Cl5A 112.4(4) . . ?
Cl1B C5B H5B 110.5 . . ?
Cl1B C5B Cl2B 108.6(12) . . ?
Cl1B C5B Cl3B 110.1(13) . . ?
Cl2B C5B H5B 110.5 . . ?
Cl2B C5B Cl3B 106.6(12) . . ?
Cl3B C5B H5B 110.5 . . ?
Cl5B C6B H6B 110.0 . . ?
Cl4B C6B H6B 110.0 . . ?
Cl4B C6B Cl5B 109.8(14) . . ?
Cl6B C6B H6B 110.0 . . ?
Cl6B C6B Cl5B 108.6(14) . . ?
Cl6B C6B Cl4B 108.4(14) . . ?

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
Sb1 C11 C12 C17 20.1(3) . . . . ?
Sb1 C11 C12 C13 -162.4(2) . . . . ?
Sb1 C11 C16 C15 162.7(2) . . . . ?
Sb1 C11 C16 C18 -21.7(3) . . . . ?
Sb1 C31 C32 C33 -171.7(2) . . . . ?
Sb1 C31 C32 C38 7.4(4) . . . . ?
Sb1 C31 C36 C37 -11.4(4) . . . . ?
Sb1 C31 C36 C35 170.5(2) . . . . ?
O2 C41 C42 N1 7.8(4) . . . . ?
O2 C41 C42 C43 -174.2(3) . . . . ?
O5 N2 C44 C45 179.7(3) . . . . ?
O5 N2 C44 C43 -3.0(4) . . . . ?
O6 N2 C44 C45 -0.9(4) . . . . ?
O6 N2 C44 C43 176.4(3) . . . . ?
O3 N1 C42 C43 -139.9(3) . . . . ?
O3 N1 C42 C41 38.3(4) . . . . ?
O4 N1 C42 C43 36.2(4) . . . . ?
O4 N1 C42 C41 -145.7(3) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C11 C16 C15 C14 1.2(4) . . . . ?
C11 C16 C18 C181 123.2(3) . . . . ?
C11 C16 C18 C182 -114.3(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C31 C32 C38 C382 -105.3(3) . . . . ?
C31 C32 C38 C381 132.2(3) . . . . ?
C31 C36 C35 C34 2.1(5) . . . . ?
C17 C12 C13 C14 175.9(3) . . . . ?
C32 C31 C36 C37 173.9(3) . . . . ?
C32 C31 C36 C35 -4.1(4) . . . . ?
C32 C33 C34 C35 -2.4(5) . . . . ?
C46 C45 C44 N2 178.4(3) . . . . ?
C46 C45 C44 C43 1.2(4) . . . . ?
C46 C41 C42 N1 -173.6(3) . . . . ?
C46 C41 C42 C43 4.4(4) . . . . ?
C33 C32 C38 C382 73.8(3) . . . . ?
C33 C32 C38 C381 -48.7(4) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C37 C36 C35 C34 -176.1(3) . . . . ?
C171 C17 C12 C11 -115.9(3) . . . . ?
C171 C17 C12 C13 66.6(3) . . . . ?
C45 C46 C41 O2 176.8(3) . . . . ?
C45 C46 C41 C42 -1.8(4) . . . . ?
C12 C11 C16 C15 -6.8(4) . . . . ?
C12 C11 C16 C18 168.9(3) . . . . ?
C16 C11 C12 C17 -170.5(2) . . . . ?
C16 C11 C12 C13 7.0(4) . . . . ?
C38 C32 C33 C34 -178.8(3) . . . . ?
C371 C37 C36 C31 112.0(3) . . . . ?
C371 C37 C36 C35 -69.9(4) . . . . ?
C21 C26 C25 C24 1.5(5) . . . . ?
C21 C26 C28 C281 -137.8(3) . . . . ?
C21 C26 C28 C282 96.9(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C21 C22 C27 C272 109.7(3) . . . . ?
C21 C22 C27 C271 -127.0(3) . . . . ?
C172 C17 C12 C11 121.8(3) . . . . ?
C172 C17 C12 C13 -55.8(3) . . . . ?
C15 C16 C18 C181 -61.1(4) . . . . ?
C15 C16 C18 C182 61.4(3) . . . . ?
C15 C14 C13 C12 -3.6(4) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C23 C22 C21 Sb1 177.1(2) . . . . ?
C23 C22 C21 C26 2.4(4) . . . . ?
C23 C22 C27 C272 -67.2(4) . . . . ?
C23 C22 C27 C271 56.1(4) . . . . ?
C18 C16 C15 C14 -174.7(3) . . . . ?
C44 C43 C42 N1 173.8(3) . . . . ?
C44 C43 C42 C41 -4.3(4) . . . . ?
C36 C31 C32 C33 2.8(4) . . . . ?
C36 C31 C32 C38 -178.0(3) . . . . ?
C13 C14 C15 C16 3.9(4) . . . . ?
C27 C22 C21 Sb1 0.2(4) . . . . ?
C27 C22 C21 C26 -174.5(3) . . . . ?
C27 C22 C23 C24 177.2(3) . . . . ?
C25 C24 C23 C22 -1.8(6) . . . . ?
C25 C26 C21 Sb1 -177.8(2) . . . . ?
C25 C26 C21 C22 -3.2(4) . . . . ?
C25 C26 C28 C281 43.3(4) . . . . ?
C25 C26 C28 C282 -82.0(4) . . . . ?
C372 C37 C36 C31 -123.7(3) . . . . ?
C372 C37 C36 C35 54.3(4) . . . . ?
C41 C46 C45 C44 -0.8(4) . . . . ?
C42 C43 C44 N2 -175.9(3) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C28 C26 C21 Sb1 3.3(4) . . . . ?
C28 C26 C21 C22 177.9(3) . . . . ?
C28 C26 C25 C24 -179.5(3) . . . . ?

_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 1.700
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2250583'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-16
_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         'C36 H52 O Sb, C6 H2 N3 O7'
_chemical_formula_sum            'C42 H54 N3 O8 Sb'
_chemical_formula_weight         850.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H54 Sb1 O8 N3'
_chemical_oxdiff_usercomment     'Dipp3SbO Picric Acid - JSW0404'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.4423(2)
_cell_length_b                   20.8325(5)
_cell_length_c                   18.7820(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.444(2)
_cell_angle_gamma                90
_cell_volume                     4078.44(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34004
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      39.8390
_cell_measurement_theta_min      2.3760
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.86900
_exptl_absorpt_correction_T_min  0.86900
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.1024
-2 -1 1 0.0714
2 1 0 0.0588
-2 -1 0 0.0801
-2 0 1 0.0714
2 0 -1 0.0751
1 0 0 0.0692
-1 0 0 0.0824
-1 -1 -2 0.0949
1 1 2 0.1168
1 -1 -2 0.0997
-1 1 2 0.0891
-2 1 2 0.0725
2 -2 1 0.0938
1 -2 -1 0.0814
1 -2 0 0.0817
-1 2 0 0.0950
-1 1 -2 0.0964
-1 2 -1 0.1049
1 -1 2 0.1339
0 -2 1 0.1147
0 2 -1 0.0997
1 2 0 0.0529
1 1 -2 0.0968
-1 -2 0 0.0931
1 0 -2 0.0989
0 0 -1 0.0923
0 2 1 0.0927
0 -2 -1 0.1088
0 1 0 0.0932

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          0.094
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
0.0000 -0.9999 -2.0000 0.0002 0.0128 0.0820
-2.0000 -0.9997 1.0001 -0.0350 -0.1385 0.0084
2.0000 0.9996 -0.0000 0.0194 0.1323 -0.0423
-2.0000 -0.9996 0.0000 -0.0194 -0.1323 0.0423
-2.0000 0.0003 1.0000 -0.0041 -0.1389 -0.0058
2.0000 -0.0003 -1.0000 0.0041 0.1389 0.0058
1.0000 -0.0002 -0.0000 -0.0058 0.0663 -0.0141
-1.0000 0.0002 0.0000 0.0058 -0.0663 0.0141
-1.0000 -0.9997 -2.0000 0.0060 -0.0536 0.0960
1.0000 0.9997 2.0000 -0.0060 0.0536 -0.0960
1.0000 -1.0001 -2.0000 -0.0056 0.0791 0.0679
-1.0000 1.0001 2.0000 0.0056 -0.0791 -0.0679
-2.0000 1.0003 2.0000 0.0113 -0.1454 -0.0539
2.0000 -2.0005 1.0000 -0.0890 0.1271 -0.0337
1.0000 -2.0002 -1.0000 -0.0521 0.0732 0.0482
1.0000 -2.0002 -0.0000 -0.0677 0.0670 0.0143
-1.0000 2.0002 0.0000 0.0677 -0.0670 -0.0143
-1.0000 1.0003 -2.0000 0.0679 -0.0543 0.0677
-1.0000 2.0003 -1.0000 0.0833 -0.0608 0.0196
1.0000 -1.0003 2.0000 -0.0679 0.0543 -0.0677
0.0000 -2.0001 1.0000 -0.0775 -0.0055 -0.0056
-0.0000 2.0001 -1.0000 0.0775 0.0055 0.0056
1.0000 1.9998 -0.0000 0.0562 0.0656 -0.0424
1.0000 0.9999 -2.0000 0.0564 0.0784 0.0396
-1.0000 -1.9998 0.0000 -0.0562 -0.0656 0.0424
1.0000 -0.0001 -2.0000 0.0254 0.0788 0.0538
-0.0000 0.0001 -1.0000 0.0156 0.0062 0.0339
-0.0000 2.0000 1.0000 0.0463 -0.0069 -0.0622
0.0000 -2.0000 -1.0000 -0.0463 0.0069 0.0622
0.0000 1.0000 -0.0000 0.0310 -0.0003 -0.0142

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32156
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  19.00   0.50    6.79    --  -33.17  90.00  56.00  158
  2  ω    -34.00  62.00   0.50    6.79    --   33.17 -90.00 -57.00  192
  3  ω    -60.00 -23.00   0.50    6.79    --  -33.17 -57.00  90.00   74
  4  ω    -47.00 -21.00   0.50    6.79    --  -33.17 -57.00 150.00   52
  5  ω     29.00  57.00   0.50    6.79    --   33.17  57.00  30.00   56
  6  ω    -39.00   6.00   0.50    6.79    --   33.17 -19.00 -30.00   90
  7  ω    -38.00   0.00   0.50    6.79    --   33.17 -19.00   0.00   76
  8  ω     18.00  43.00   0.50    6.79    --   33.17  57.00 -60.00   50
  9  ω     18.00  43.00   0.50    6.79    --   33.17  57.00  60.00   50
 10  ω    -38.00  23.00   0.50    6.79    --   33.17 -38.00-150.00  122
;
_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      -0.0057620000
_diffrn_orient_matrix_UB_12      0.0309594000
_diffrn_orient_matrix_UB_13      -0.0155852000
_diffrn_orient_matrix_UB_21      0.0663339000
_diffrn_orient_matrix_UB_22      -0.0003442000
_diffrn_orient_matrix_UB_23      -0.0062114000
_diffrn_orient_matrix_UB_31      -0.0140592000
_diffrn_orient_matrix_UB_32      -0.0141682000
_diffrn_orient_matrix_UB_33      -0.0339051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.740
_reflns_Friedel_fraction_max     0.740
_reflns_number_gt                11794
_reflns_number_total             12674
_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       '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)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 4474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         12674
_refine_ls_number_restraints     472
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_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
 O11-H11
 0.84 with sigma of 0.02
 O21-H21
 0.84 with sigma of 0.02
 C46-N11A \\sim C46-N11B
 with sigma of 0.01
 N11A-O13A \\sim N11A-O14A \\sim N11B-O13B \\sim N11B-O14B
 with sigma of 0.01
 O13A-O14A \\sim O13B-O14B
 with sigma of 0.01
 C46-O13A \\sim C46-O14A \\sim C46-O13B \\sim C46-O14B
 with sigma of 0.01
 C86-N21A \\sim C86-N21B
 with sigma of 0.01
 N21A-O23A \\sim N21A-O24A \\sim N21B-O23B \\sim N21B-O24B
 with sigma of 0.01
 O23A-O24A \\sim O23B-O24B
 with sigma of 0.01
 C86-O23A \\sim C86-O24A \\sim C86-O23B \\sim C86-O24B
 with sigma of 0.01
 C42-N13A \\sim C42-N13B
 with sigma of 0.01
 N13A-O17A \\sim N13A-O18A \\sim N13B-O17B \\sim N13B-O18B
 with sigma of 0.01
 O17A-O18A \\sim O17B-O18B
 with sigma of 0.01
 C42-O17A \\sim C42-O18A \\sim C42-O17B \\sim C42-O18B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C17 \\sim C171 \\sim C172 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C11 \\sim C18 \\sim C182 \\sim C181: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
N11A \\sim N11B \\sim O14A \\sim O14B \\sim O13A \\sim O13B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
N21A \\sim N21B \\sim O24A \\sim O24B \\sim O23A \\sim O23B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
N13A \\sim N13B \\sim O18A \\sim O18B \\sim O17A \\sim O17B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 C12, C17, C171, C172, C13, C14, C15, C16, C11, C18, C182, C181
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N11A, N11B, O14A, O14B, O13A, O13B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N21A, N21B, O24A, O24B, O23A, O23B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N13A, N13B, O18A, O18B, O17A, O17B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(N11B)=Sof(O13B)=Sof(O14B)=Sof(N21B)=Sof(O23B)=Sof(O24B)=Sof(N13B)=
 Sof(O17B)=Sof(O18B)=1-FVAR(1)
 Sof(N11A)=Sof(O13A)=Sof(O14A)=Sof(N21A)=Sof(O23A)=Sof(O24A)=Sof(N13A)=
 Sof(O17A)=Sof(O18A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C68(H68), C77(H77), C67(H67), C58(H58), C38(H38),
 C57(H57), C28(H28), C78(H78), C37(H37), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C55(H55), C65(H65), C64(H64), C83(H83), C13(H13), C75(H75),
 C14(H14), C85(H85), C35(H35), C24(H24), C63(H63), C73(H73), C74(H74), C15(H15),
  C54(H54), C34(H34), C43(H43), C33(H33), C45(H45), C23(H23), C53(H53)
6.c Idealised Me refined as rotating group:
 C271(H27A,H27B,H27C), C371(H37A,H37B,H37C), C772(H77A,H77B,H77C), C581(H58A,
 H58B,H58C), C671(H67A,H67B,H67C), C571(H57A,H57B,H57C), C281(H28A,H28B,H28C),
 C182(H18A,H18B,H18C), C172(H17A,H17B,H17C), C682(H68A,H68B,H68C), C782(H78A,
 H78B,H78C), C381(H38A,H38B,H38C), C171(H17D,H17E,H17F), C572(H57D,H57E,H57F),
 C781(H78D,H78E,H78F), C272(H27D,H27E,H27F), C382(H38D,H38E,H38F), C372(H37D,
 H37E,H37F), C681(H68D,H68E,H68F), C181(H18D,H18E,H18F), C771(H77D,H77E,H77F),
 C282(H28D,H28E,H28F), C672(H67D,H67E,H67F), C582(H58D,H58E,H58F)
;
_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
Sb1 Sb 0.79307(2) 0.07330(2) 0.53280(2) 0.01212(12) Uani 1 1 d . . . . .
Sb2 Sb 0.28155(2) 0.57860(2) 0.53966(2) 0.01180(12) Uani 1 1 d . . . . .
O26 O -0.0711(4) 0.97070(17) 0.3483(2) 0.0357(10) Uani 1 1 d . . . . .
O12 O 0.6748(5) 0.20110(19) 0.4078(3) 0.0568(15) Uani 1 1 d . . . . .
O16 O 0.4126(4) 0.46699(16) 0.3662(2) 0.0339(10) Uani 1 1 d . . . . .
C17 C 0.9520(6) 0.1478(2) 0.4035(3) 0.0233(12) Uani 1 1 d . U . . .
H17 H 0.884236 0.162164 0.435481 0.028 Uiso 1 1 calc R U . . .
O25 O -0.2152(4) 0.92225(17) 0.2813(2) 0.0318(10) Uani 1 1 d . . . . .
C25 C 0.5837(6) -0.0383(2) 0.6815(3) 0.0216(12) Uani 1 1 d . . . . .
H25 H 0.570894 -0.036790 0.731086 0.026 Uiso 1 1 calc R U . . .
O15 O 0.2862(4) 0.41151(19) 0.2947(2) 0.0327(10) Uani 1 1 d . . . . .
C55 C 0.0745(6) 0.4691(2) 0.6911(3) 0.0238(12) Uani 1 1 d . . . . .
H55 H 0.061963 0.471361 0.740749 0.029 Uiso 1 1 calc R U . . .
C271 C 0.6822(6) -0.1352(2) 0.4519(3) 0.0243(12) Uani 1 1 d . . . . .
H27A H 0.606687 -0.159592 0.464709 0.037 Uiso 1 1 calc R U . . .
H27B H 0.755871 -0.146873 0.484058 0.037 Uiso 1 1 calc R U . . .
H27C H 0.701160 -0.145138 0.402641 0.037 Uiso 1 1 calc R U . . .
C62 C 0.5543(5) 0.5204(2) 0.5383(2) 0.0179(11) Uani 1 1 d . . . . .
C18 C 1.0263(5) -0.0288(2) 0.5969(2) 0.0199(10) Uani 1 1 d . U . . .
H18 H 0.946466 -0.009352 0.614432 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6251(5) -0.0482(2) 0.5358(2) 0.0162(10) Uani 1 1 d . . . . .
C371 C 1.0435(6) 0.1636(3) 0.7063(3) 0.0353(14) Uani 1 1 d . . . . .
H37A H 1.042182 0.203568 0.733770 0.053 Uiso 1 1 calc R U . . .
H37B H 1.132126 0.148523 0.704514 0.053 Uiso 1 1 calc R U . . .
H37C H 0.992403 0.130943 0.729292 0.053 Uiso 1 1 calc R U . . .
C65 C 0.6254(6) 0.5839(2) 0.4162(3) 0.0261(13) Uani 1 1 d . . . . .
H65 H 0.650588 0.604587 0.374224 0.031 Uiso 1 1 calc R U . . .
C64 C 0.7074(6) 0.5404(3) 0.4499(3) 0.0281(13) Uani 1 1 d . . . . .
H64 H 0.788337 0.531811 0.431420 0.034 Uiso 1 1 calc R U . . .
C61 C 0.4717(5) 0.5642(2) 0.5024(2) 0.0170(11) Uani 1 1 d . . . . .
C83 C 0.0526(5) 0.8603(2) 0.3826(2) 0.0181(11) Uani 1 1 d . . . . .
H83 H 0.085993 0.898911 0.403264 0.022 Uiso 1 1 calc R U . . .
O27 O 0.2924(4) 0.85316(18) 0.4471(2) 0.0404(11) Uani 1 1 d . . . . .
C36 C 0.6172(5) 0.1731(2) 0.5971(3) 0.0196(11) Uani 1 1 d . . . . .
C13 C 1.1413(6) 0.0748(2) 0.4127(3) 0.0241(11) Uani 1 1 d . U . . .
H13 H 1.170455 0.097070 0.372610 0.029 Uiso 1 1 calc R U . . .
C772 C 0.5478(6) 0.6688(3) 0.7119(3) 0.0321(14) Uani 1 1 d . . . . .
H77A H 0.548718 0.710153 0.736815 0.048 Uiso 1 1 calc R U . . .
H77B H 0.636016 0.653553 0.708561 0.048 Uiso 1 1 calc R U . . .
H77C H 0.499368 0.637473 0.738507 0.048 Uiso 1 1 calc R U . . .
C12 C 1.0246(5) 0.0927(2) 0.4397(2) 0.0178(10) Uani 1 1 d . U . . .
C66 C 0.5071(6) 0.5984(2) 0.4418(2) 0.0212(12) Uani 1 1 d . . . . .
C16 C 1.0613(5) 0.0085(2) 0.5307(2) 0.0181(10) Uani 1 1 d . U . . .
C581 C 0.2016(6) 0.5870(2) 0.7645(3) 0.0261(13) Uani 1 1 d . . . . .
H58A H 0.153213 0.619747 0.736816 0.039 Uiso 1 1 calc R U . . .
H58B H 0.268360 0.607730 0.795423 0.039 Uiso 1 1 calc R U . . .
H58C H 0.143398 0.563161 0.793857 0.039 Uiso 1 1 calc R U . . .
C75 C 0.0897(6) 0.7356(2) 0.6470(3) 0.0232(12) Uani 1 1 d . . . . .
H75 H 0.003726 0.749433 0.650869 0.028 Uiso 1 1 calc R U . . .
C671 C 0.6296(6) 0.4832(3) 0.6619(3) 0.0349(14) Uani 1 1 d . . . . .
H67A H 0.601885 0.461429 0.704595 0.052 Uiso 1 1 calc R U . . .
H67B H 0.654170 0.527510 0.674002 0.052 Uiso 1 1 calc R U . . .
H67C H 0.703343 0.460547 0.644041 0.052 Uiso 1 1 calc R U . . .
C571 C 0.1769(6) 0.3679(2) 0.4644(3) 0.0234(12) Uani 1 1 d . . . . .
H57A H 0.200183 0.357770 0.415854 0.035 Uiso 1 1 calc R U . . .
H57B H 0.101741 0.342627 0.475757 0.035 Uiso 1 1 calc R U . . .
H57C H 0.248937 0.357631 0.498278 0.035 Uiso 1 1 calc R U . . .
C281 C 0.7128(6) 0.0802(2) 0.7554(3) 0.0251(12) Uani 1 1 d . . . . .
H28A H 0.651246 0.057422 0.783628 0.038 Uiso 1 1 calc R U . . .
H28B H 0.668097 0.113720 0.726979 0.038 Uiso 1 1 calc R U . . .
H28C H 0.779308 0.099793 0.787370 0.038 Uiso 1 1 calc R U . . .
C68 C 0.4236(6) 0.6480(2) 0.4010(3) 0.0257(13) Uani 1 1 d . . . . .
H68 H 0.351880 0.660310 0.431206 0.031 Uiso 1 1 calc R U . . .
N22 N -0.1175(5) 0.92206(18) 0.3213(2) 0.0217(10) Uani 1 1 d . . . . .
C77 C 0.4843(5) 0.6769(2) 0.6371(3) 0.0210(11) Uani 1 1 d . . . . .
H77 H 0.488167 0.634310 0.612625 0.025 Uiso 1 1 calc R U . . .
C67 C 0.5204(5) 0.4836(2) 0.6049(3) 0.0216(11) Uani 1 1 d . . . . .
H67 H 0.446836 0.506622 0.625240 0.026 Uiso 1 1 calc R U . . .
C86 C -0.0471(6) 0.7488(2) 0.3224(3) 0.0242(12) Uani 1 1 d D . . . .
C14 C 1.2151(6) 0.0258(3) 0.4422(3) 0.0271(12) Uani 1 1 d . U . . .
H14 H 1.292970 0.014200 0.421904 0.032 Uiso 1 1 calc R U . . .
N23 N 0.2262(5) 0.8046(2) 0.4454(2) 0.0252(11) Uani 1 1 d . . . . .
C182 C 1.1327(6) -0.0222(3) 0.6564(3) 0.0309(13) Uani 1 1 d . U . . .
H18A H 1.213156 -0.039257 0.639877 0.046 Uiso 1 1 calc R U . . .
H18B H 1.108914 -0.046289 0.698463 0.046 Uiso 1 1 calc R U . . .
H18C H 1.144014 0.023206 0.668995 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1147(5) 0.4570(2) 0.5458(2) 0.0163(10) Uani 1 1 d . . . . .
C172 C 1.0401(8) 0.2055(3) 0.3908(4) 0.0473(18) Uani 1 1 d . U . . .
H17A H 1.093098 0.214562 0.434532 0.071 Uiso 1 1 calc R U . . .
H17B H 0.987724 0.243175 0.377787 0.071 Uiso 1 1 calc R U . . .
H17C H 1.095706 0.195362 0.352130 0.071 Uiso 1 1 calc R U . . .
C58 C 0.2635(6) 0.5411(2) 0.7141(2) 0.0200(11) Uani 1 1 d . . . . .
H58 H 0.323805 0.566157 0.685463 0.024 Uiso 1 1 calc R U . . .
C682 C 0.3658(6) 0.6198(3) 0.3313(3) 0.0323(15) Uani 1 1 d . . . . .
H68A H 0.434811 0.606418 0.301496 0.049 Uiso 1 1 calc R U . . .
H68B H 0.312776 0.652384 0.306013 0.049 Uiso 1 1 calc R U . . .
H68C H 0.312589 0.582641 0.341726 0.049 Uiso 1 1 calc R U . . .
C782 C -0.0786(6) 0.6878(3) 0.5197(3) 0.0288(13) Uani 1 1 d . . . . .
H78A H -0.151512 0.663813 0.497953 0.043 Uiso 1 1 calc R U . . .
H78B H -0.022239 0.701245 0.482542 0.043 Uiso 1 1 calc R U . . .
H78C H -0.109977 0.725855 0.543985 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7478(5) 0.1566(2) 0.5932(2) 0.0154(10) Uani 1 1 d . . . . .
C381 C 0.4179(6) 0.1110(3) 0.6233(3) 0.0276(13) Uani 1 1 d . . . . .
H38A H 0.386291 0.148057 0.649209 0.041 Uiso 1 1 calc R U . . .
H38B H 0.467944 0.083129 0.656432 0.041 Uiso 1 1 calc R U . . .
H38C H 0.345016 0.087009 0.601460 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6813(5) -0.0015(2) 0.6541(2) 0.0161(10) Uani 1 1 d . . . . .
C171 C 0.8856(6) 0.1270(3) 0.3319(3) 0.0294(13) Uani 1 1 d . U . . .
H17D H 0.950640 0.115147 0.298783 0.044 Uiso 1 1 calc R U . . .
H17E H 0.833712 0.162536 0.311797 0.044 Uiso 1 1 calc R U . . .
H17F H 0.830131 0.089969 0.339561 0.044 Uiso 1 1 calc R U . . .
C85 C -0.1074(6) 0.8054(2) 0.3070(3) 0.0230(12) Uani 1 1 d . . . . .
H85 H -0.182911 0.806760 0.276255 0.028 Uiso 1 1 calc R U . . .
C35 C 0.5893(6) 0.2278(2) 0.6354(3) 0.0286(13) Uani 1 1 d . . . . .
H35 H 0.502287 0.240365 0.638256 0.034 Uiso 1 1 calc R U . . .
C84 C -0.0557(5) 0.8613(2) 0.3374(2) 0.0175(11) Uani 1 1 d . . . . .
C572 C 0.0358(6) 0.4569(3) 0.4150(3) 0.0285(13) Uani 1 1 d . . . . .
H57D H 0.016566 0.502827 0.417623 0.043 Uiso 1 1 calc R U . . .
H57E H -0.040648 0.432070 0.425332 0.043 Uiso 1 1 calc R U . . .
H57F H 0.061138 0.446337 0.366937 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5024(5) 0.1342(2) 0.5653(3) 0.0204(11) Uani 1 1 d . . . . .
H38 H 0.536279 0.095783 0.540733 0.025 Uiso 1 1 calc R U . . .
C781 C -0.0932(6) 0.6221(3) 0.6301(3) 0.0278(13) Uani 1 1 d . . . . .
H78D H -0.047247 0.591596 0.662133 0.042 Uiso 1 1 calc R U . . .
H78E H -0.168224 0.600941 0.606663 0.042 Uiso 1 1 calc R U . . .
H78F H -0.121233 0.658884 0.657725 0.042 Uiso 1 1 calc R U . . .
C57 C 0.1451(6) 0.4404(2) 0.4694(2) 0.0198(11) Uani 1 1 d . . . . .
H57 H 0.222573 0.465321 0.457192 0.024 Uiso 1 1 calc R U . . .
O22 O 0.1250(4) 0.68915(17) 0.3765(2) 0.0356(11) Uani 1 1 d . . . . .
C76 C 0.1141(5) 0.6803(2) 0.6073(2) 0.0155(10) Uani 1 1 d . . . . .
C24 C 0.5055(6) -0.0767(2) 0.6376(3) 0.0235(12) Uani 1 1 d . . . . .
H24 H 0.435662 -0.098902 0.656563 0.028 Uiso 1 1 calc R U . . .
C272 C 0.5459(5) -0.0441(2) 0.4048(2) 0.0226(12) Uani 1 1 d . . . . .
H27D H 0.571564 -0.052456 0.356325 0.034 Uiso 1 1 calc R U . . .
H27E H 0.526760 0.001648 0.409969 0.034 Uiso 1 1 calc R U . . .
H27F H 0.469324 -0.069415 0.413629 0.034 Uiso 1 1 calc R U . . .
C82 C 0.1118(5) 0.8027(2) 0.3976(2) 0.0196(11) Uani 1 1 d . . . . .
C32 C 0.8469(5) 0.1922(2) 0.6297(3) 0.0215(12) Uani 1 1 d . . . . .
C28 C 0.7745(5) 0.0329(2) 0.7058(2) 0.0179(11) Uani 1 1 d . . . . .
H28 H 0.836873 0.057099 0.677605 0.022 Uiso 1 1 calc R U . . .
C71 C 0.2419(5) 0.6620(2) 0.6020(2) 0.0148(10) Uani 1 1 d . . . . .
C11 C 0.9840(5) 0.0571(2) 0.4983(2) 0.0150(9) Uani 1 1 d . U . . .
C382 C 0.4212(6) 0.1733(3) 0.5106(3) 0.0367(15) Uani 1 1 d . . . . .
H38D H 0.346823 0.147818 0.493173 0.055 Uiso 1 1 calc R U . . .
H38E H 0.472884 0.184349 0.470480 0.055 Uiso 1 1 calc R U . . .
H38F H 0.391730 0.212683 0.532915 0.055 Uiso 1 1 calc R U . . .
C44 C 0.4521(5) 0.3593(2) 0.3560(3) 0.0195(11) Uani 1 1 d . . . . .
C72 C 0.3450(5) 0.6951(2) 0.6385(2) 0.0181(11) Uani 1 1 d . . . . .
C78 C -0.0039(5) 0.6453(2) 0.5736(3) 0.0196(11) Uani 1 1 d . . . . .
H78 H 0.026729 0.606789 0.547694 0.024 Uiso 1 1 calc R U . . .
C56 C 0.1705(5) 0.5056(2) 0.6628(2) 0.0183(11) Uani 1 1 d . . . . .
C81 C 0.0685(6) 0.7414(2) 0.3673(3) 0.0240(13) Uani 1 1 d . . . . .
C63 C 0.6724(6) 0.5092(2) 0.5108(3) 0.0253(12) Uani 1 1 d . . . . .
H63 H 0.730160 0.479652 0.534012 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1845(5) 0.5015(2) 0.5886(2) 0.0149(10) Uani 1 1 d . . . . .
O11 O 0.6896(4) 0.07999(14) 0.44590(17) 0.0184(8) Uani 1 1 d D . . . .
C21 C 0.6950(5) -0.0043(2) 0.5800(2) 0.0135(10) Uani 1 1 d . . . . .
C73 C 0.3131(5) 0.7499(2) 0.6770(3) 0.0232(12) Uani 1 1 d . . . . .
H73 H 0.379680 0.773735 0.701507 0.028 Uiso 1 1 calc R U . . .
C372 C 1.0638(7) 0.2268(4) 0.5949(4) 0.0495(18) Uani 1 1 d . . . . .
H37D H 1.025679 0.234482 0.546740 0.074 Uiso 1 1 calc R U . . .
H37E H 1.152631 0.212295 0.592097 0.074 Uiso 1 1 calc R U . . .
H37F H 1.062446 0.266616 0.622623 0.074 Uiso 1 1 calc R U . . .
C74 C 0.1887(6) 0.7701(2) 0.6805(3) 0.0243(12) Uani 1 1 d . . . . .
H74 H 0.170624 0.808103 0.705983 0.029 Uiso 1 1 calc R U . . .
C15 C 1.1760(5) -0.0065(2) 0.5015(3) 0.0236(11) Uani 1 1 d . U . . .
H15 H 1.228675 -0.039507 0.522470 0.028 Uiso 1 1 calc R U . . .
C54 C -0.0030(6) 0.4294(2) 0.6482(3) 0.0249(12) Uani 1 1 d . . . . .
H54 H -0.072858 0.407579 0.667467 0.030 Uiso 1 1 calc R U . . .
C46 C 0.4936(7) 0.2475(2) 0.3410(3) 0.0354(17) Uani 1 1 d D . . . .
C34 C 0.6844(6) 0.2642(3) 0.6695(3) 0.0356(15) Uani 1 1 d . . . . .
H34 H 0.662434 0.301747 0.694773 0.043 Uiso 1 1 calc R U . . .
C681 C 0.5012(7) 0.7092(3) 0.3855(4) 0.049(2) Uani 1 1 d . . . . .
H68D H 0.545548 0.724446 0.429803 0.074 Uiso 1 1 calc R U . . .
H68E H 0.442696 0.742671 0.366424 0.074 Uiso 1 1 calc R U . . .
H68F H 0.564306 0.699352 0.350574 0.074 Uiso 1 1 calc R U . . .
C43 C 0.5578(5) 0.3638(2) 0.4038(3) 0.0224(12) Uani 1 1 d . . . . .
H43 H 0.578480 0.403746 0.426118 0.027 Uiso 1 1 calc R U . . .
O21 O 0.1711(4) 0.58446(15) 0.45531(17) 0.0194(8) Uani 1 1 d D . . . .
C33 C 0.8104(6) 0.2467(2) 0.6671(3) 0.0279(13) Uani 1 1 d . . . . .
H33 H 0.874638 0.272197 0.691356 0.033 Uiso 1 1 calc R U . . .
O28 O 0.2528(4) 0.75691(19) 0.4824(2) 0.0382(11) Uani 1 1 d . . . . .
C181 C 0.9977(7) -0.0992(3) 0.5787(3) 0.0357(15) Uani 1 1 d . U . . .
H18D H 0.932682 -0.101472 0.538959 0.054 Uiso 1 1 calc R U . . .
H18E H 0.965687 -0.120829 0.620458 0.054 Uiso 1 1 calc R U . . .
H18F H 1.076432 -0.120348 0.565145 0.054 Uiso 1 1 calc R U . . .
C45 C 0.4182(6) 0.3012(2) 0.3242(3) 0.0276(13) Uani 1 1 d . . . . .
H45 H 0.345191 0.298016 0.291638 0.033 Uiso 1 1 calc R U . . .
C37 C 0.9873(5) 0.1755(2) 0.6311(3) 0.0242(12) Uani 1 1 d . . . . .
H37 H 0.995594 0.134801 0.603611 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6552(6) -0.0630(2) 0.4586(3) 0.0193(11) Uani 1 1 d . . . . .
H27 H 0.734045 -0.038787 0.447229 0.023 Uiso 1 1 calc R U . . .
C771 C 0.5588(7) 0.7243(3) 0.5942(4) 0.0461(17) Uani 1 1 d . . . . .
H77D H 0.515328 0.729807 0.546914 0.069 Uiso 1 1 calc R U . . .
H77E H 0.645764 0.707993 0.589146 0.069 Uiso 1 1 calc R U . . .
H77F H 0.563229 0.765715 0.618990 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5284(5) -0.0831(2) 0.5661(3) 0.0208(11) Uani 1 1 d . . . . .
H23 H 0.477225 -0.111767 0.537227 0.025 Uiso 1 1 calc R U . . .
C282 C 0.8493(6) -0.0179(2) 0.7507(2) 0.0228(12) Uani 1 1 d . . . . .
H28D H 0.873797 -0.053159 0.719704 0.034 Uiso 1 1 calc R U . . .
H28E H 0.795236 -0.034576 0.787324 0.034 Uiso 1 1 calc R U . . .
H28F H 0.926706 0.001566 0.773561 0.034 Uiso 1 1 calc R U . . .
C41 C 0.6052(6) 0.2482(2) 0.3890(3) 0.0322(15) Uani 1 1 d . . . . .
N12 N 0.3791(5) 0.41619(19) 0.3374(2) 0.0229(10) Uani 1 1 d . . . . .
C53 C 0.0210(6) 0.4214(2) 0.5771(3) 0.0228(12) Uani 1 1 d . . . . .
H53 H -0.027596 0.391009 0.549225 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6320(5) 0.3115(2) 0.4190(3) 0.0240(12) Uani 1 1 d D . . . .
C672 C 0.4741(8) 0.4157(3) 0.5856(3) 0.0412(17) Uani 1 1 d . . . . .
H67D H 0.545830 0.390553 0.568881 0.062 Uiso 1 1 calc R U . . .
H67E H 0.405497 0.417943 0.547711 0.062 Uiso 1 1 calc R U . . .
H67F H 0.441568 0.395044 0.627746 0.062 Uiso 1 1 calc R U . . .
C582 C 0.3423(6) 0.4903(2) 0.7581(3) 0.0265(13) Uani 1 1 d . . . . .
H58D H 0.416840 0.510987 0.782649 0.040 Uiso 1 1 calc R U . . .
H58E H 0.371531 0.456928 0.726067 0.040 Uiso 1 1 calc R U . . .
H58F H 0.288576 0.470966 0.793283 0.040 Uiso 1 1 calc R U . . .
N11A N 0.4489(14) 0.1884(4) 0.3063(9) 0.0544(18) Uani 0.715(4) 1 d D U P A 1
O13A O 0.4963(12) 0.1372(3) 0.3300(5) 0.094(3) Uani 0.715(4) 1 d D U P A 1
O14A O 0.3724(8) 0.1912(3) 0.2529(3) 0.0495(18) Uani 0.715(4) 1 d D U P A 1
N21A N -0.1080(9) 0.6904(3) 0.2943(4) 0.0400(16) Uani 0.715(4) 1 d D U P A 1
O23A O -0.1142(8) 0.6440(2) 0.3347(3) 0.0563(18) Uani 0.715(4) 1 d D U P A 1
O24A O -0.1544(8) 0.6918(3) 0.2326(3) 0.0539(17) Uani 0.715(4) 1 d D U P A 1
N13A N 0.7434(6) 0.3225(3) 0.4681(4) 0.0230(13) Uani 0.715(4) 1 d D U P A 1
O17A O 0.7365(5) 0.3547(2) 0.5232(3) 0.0313(13) Uani 0.715(4) 1 d D U P A 1
O18A O 0.8482(5) 0.2979(3) 0.4545(3) 0.0395(14) Uani 0.715(4) 1 d D U P A 1
N11B N 0.458(2) 0.1870(9) 0.307(2) 0.049(3) Uani 0.285(4) 1 d D U P A 2
O13B O 0.5402(17) 0.1439(5) 0.3068(9) 0.044(3) Uani 0.285(4) 1 d D U P A 2
O14B O 0.3442(14) 0.1820(7) 0.2839(9) 0.051(3) Uani 0.285(4) 1 d D U P A 2
N21B N -0.1015(12) 0.6932(8) 0.2836(13) 0.044(2) Uani 0.285(4) 1 d D U P A 2
O23B O -0.0269(14) 0.6560(5) 0.2558(8) 0.049(3) Uani 0.285(4) 1 d D U P A 2
O24B O -0.2194(11) 0.6875(6) 0.2769(8) 0.048(3) Uani 0.285(4) 1 d D U P A 2
N13B N 0.7487(14) 0.3104(6) 0.4608(11) 0.032(2) Uani 0.285(4) 1 d D U P A 2
O17B O 0.8118(12) 0.3595(6) 0.4600(8) 0.052(3) Uani 0.285(4) 1 d D U P A 2
O18B O 0.7744(13) 0.2591(6) 0.4902(7) 0.039(3) Uani 0.285(4) 1 d D U P A 2
H11 H 0.667(7) 0.1161(18) 0.430(3) 0.05(2) Uiso 1 1 d D . . . .
H21 H 0.177(8) 0.619(2) 0.434(3) 0.06(2) Uiso 1 1 d D . . . .


_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
Sb1 C31 2.141(4) . ?
Sb1 C11 2.160(5) . ?
Sb1 O11 1.908(3) . ?
Sb1 C21 2.134(4) . ?
Sb2 C61 2.166(5) . ?
Sb2 C71 2.149(4) . ?
Sb2 C51 2.136(4) . ?
Sb2 O21 1.907(3) . ?
O26 N22 1.221(5) . ?
O12 C41 1.258(7) . ?
O16 N12 1.230(5) . ?
C17 H17 1.0000 . ?
C17 C12 1.514(7) . ?
C17 C172 1.540(7) . ?
C17 C171 1.538(7) . ?
O25 N22 1.230(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(7) . ?
C25 C24 1.380(8) . ?
O15 N12 1.224(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(7) . ?
C55 C54 1.382(8) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C271 C27 1.536(6) . ?
C62 C61 1.401(7) . ?
C62 C67 1.525(7) . ?
C62 C63 1.385(7) . ?
C18 H18 1.0000 . ?
C18 C16 1.530(6) . ?
C18 C182 1.534(7) . ?
C18 C181 1.531(7) . ?
C22 C21 1.409(7) . ?
C22 C27 1.533(7) . ?
C22 C23 1.394(7) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C371 C37 1.517(7) . ?
C65 H65 0.9500 . ?
C65 C64 1.374(8) . ?
C65 C66 1.385(8) . ?
C64 H64 0.9500 . ?
C64 C63 1.383(7) . ?
C61 C66 1.411(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.373(7) . ?
C83 C82 1.372(7) . ?
O27 N23 1.224(6) . ?
C36 C31 1.413(7) . ?
C36 C35 1.388(7) . ?
C36 C38 1.537(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(8) . ?
C13 C14 1.375(8) . ?
C772 H77A 0.9800 . ?
C772 H77B 0.9800 . ?
C772 H77C 0.9800 . ?
C772 C77 1.528(7) . ?
C12 C11 1.414(7) . ?
C66 C68 1.528(7) . ?
C16 C11 1.408(7) . ?
C16 C15 1.383(7) . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C581 C58 1.517(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.404(6) . ?
C75 C74 1.380(8) . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C671 C67 1.517(7) . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C571 C57 1.549(6) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C281 C28 1.524(6) . ?
C68 H68 1.0000 . ?
C68 C682 1.525(8) . ?
C68 C681 1.547(7) . ?
N22 C84 1.444(6) . ?
C77 H77 1.0000 . ?
C77 C72 1.505(7) . ?
C77 C771 1.517(8) . ?
C67 H67 1.0000 . ?
C67 C672 1.533(7) . ?
C86 C85 1.360(7) . ?
C86 C81 1.439(8) . ?
C86 N21A 1.457(8) . ?
C86 N21B 1.463(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(7) . ?
N23 C82 1.452(7) . ?
N23 O28 1.235(5) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C52 C57 1.528(6) . ?
C52 C51 1.403(7) . ?
C52 C53 1.386(7) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C56 1.518(7) . ?
C58 C582 1.547(7) . ?
C682 H68A 0.9800 . ?
C682 H68B 0.9800 . ?
C682 H68C 0.9800 . ?
C782 H78A 0.9800 . ?
C782 H78B 0.9800 . ?
C782 H78C 0.9800 . ?
C782 C78 1.524(7) . ?
C31 C32 1.416(7) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C381 C38 1.520(7) . ?
C26 C28 1.515(7) . ?
C26 C21 1.409(6) . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C85 H85 0.9500 . ?
C85 C84 1.392(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(8) . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C572 C57 1.525(7) . ?
C38 H38 1.0000 . ?
C38 C382 1.528(7) . ?
C781 H78D 0.9800 . ?
C781 H78E 0.9800 . ?
C781 H78F 0.9800 . ?
C781 C78 1.533(7) . ?
C57 H57 1.0000 . ?
O22 C81 1.245(6) . ?
C76 C71 1.397(7) . ?
C76 C78 1.535(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(7) . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C272 C27 1.531(7) . ?
C82 C81 1.457(7) . ?
C32 C33 1.401(7) . ?
C32 C37 1.505(8) . ?
C28 H28 1.0000 . ?
C28 C282 1.537(7) . ?
C71 C72 1.420(7) . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C44 C43 1.384(8) . ?
C44 C45 1.387(7) . ?
C44 N12 1.440(6) . ?
C72 C73 1.402(6) . ?
C78 H78 1.0000 . ?
C56 C51 1.413(6) . ?
C63 H63 0.9500 . ?
O11 H11 0.84(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.370(8) . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C372 C37 1.518(8) . ?
C74 H74 0.9500 . ?
C15 H15 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.382(7) . ?
C46 C45 1.393(8) . ?
C46 C41 1.431(9) . ?
C46 N11A 1.456(8) . ?
C46 N11B 1.452(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.369(8) . ?
C681 H68D 0.9800 . ?
C681 H68E 0.9800 . ?
C681 H68F 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.358(7) . ?
O21 H21 0.83(3) . ?
C33 H33 0.9500 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C45 H45 0.9500 . ?
C37 H37 1.0000 . ?
C27 H27 1.0000 . ?
C771 H77D 0.9800 . ?
C771 H77E 0.9800 . ?
C771 H77F 0.9800 . ?
C23 H23 0.9500 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C41 C42 1.455(7) . ?
C53 H53 0.9500 . ?
C42 N13A 1.459(8) . ?
C42 N13B 1.409(12) . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
N11A O13A 1.249(8) . ?
N11A O14A 1.245(9) . ?
N21A O23A 1.234(8) . ?
N21A O24A 1.229(8) . ?
N13A O17A 1.239(7) . ?
N13A O18A 1.249(7) . ?
N11B O13B 1.242(10) . ?
N11B O14B 1.244(10) . ?
N21B O23B 1.236(10) . ?
N21B O24B 1.236(10) . ?
N13B O17B 1.218(10) . ?
N13B O18B 1.226(10) . ?

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
C31 Sb1 C11 121.50(18) . . ?
O11 Sb1 C31 105.20(16) . . ?
O11 Sb1 C11 103.91(16) . . ?
O11 Sb1 C21 98.58(16) . . ?
C21 Sb1 C31 105.52(17) . . ?
C21 Sb1 C11 118.73(17) . . ?
C71 Sb2 C61 119.89(18) . . ?
C51 Sb2 C61 120.17(17) . . ?
C51 Sb2 C71 105.17(17) . . ?
O21 Sb2 C61 105.12(17) . . ?
O21 Sb2 C71 105.92(16) . . ?
O21 Sb2 C51 97.28(17) . . ?
C12 C17 H17 108.1 . . ?
C12 C17 C172 111.9(5) . . ?
C12 C17 C171 111.4(4) . . ?
C172 C17 H17 108.1 . . ?
C171 C17 H17 108.1 . . ?
C171 C17 C172 109.1(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(5) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(5) . . ?
H27A C271 H27B 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
C61 C62 C67 123.7(5) . . ?
C63 C62 C61 117.7(5) . . ?
C63 C62 C67 118.6(5) . . ?
C16 C18 H18 107.8 . . ?
C16 C18 C182 110.4(4) . . ?
C16 C18 C181 111.0(4) . . ?
C182 C18 H18 107.8 . . ?
C181 C18 H18 107.8 . . ?
C181 C18 C182 111.8(4) . . ?
C21 C22 C27 124.0(4) . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 C27 118.4(4) . . ?
H37A C371 H37B 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.9(5) . . ?
C66 C65 H65 119.1 . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C63 120.1(5) . . ?
C63 C64 H64 119.9 . . ?
C62 C61 Sb2 119.0(3) . . ?
C62 C61 C66 122.3(5) . . ?
C66 C61 Sb2 118.7(4) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C84 119.0(4) . . ?
C31 C36 C38 125.7(4) . . ?
C35 C36 C31 117.4(5) . . ?
C35 C36 C38 116.8(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C14 C13 C12 122.1(5) . . ?
H77A C772 H77B 109.5 . . ?
H77A C772 H77C 109.5 . . ?
H77B C772 H77C 109.5 . . ?
C77 C772 H77A 109.5 . . ?
C77 C772 H77B 109.5 . . ?
C77 C772 H77C 109.5 . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C11 116.8(5) . . ?
C11 C12 C17 125.5(5) . . ?
C65 C66 C61 116.8(5) . . ?
C65 C66 C68 117.9(5) . . ?
C61 C66 C68 125.2(5) . . ?
C11 C16 C18 123.9(4) . . ?
C15 C16 C18 117.5(4) . . ?
C15 C16 C11 118.6(4) . . ?
H58A C581 H58B 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.0(5) . . ?
H67A C671 H67B 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H57A C571 H57B 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H28A C281 H28B 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
C66 C68 H68 108.3 . . ?
C66 C68 C681 111.3(5) . . ?
C682 C68 C66 110.8(4) . . ?
C682 C68 H68 108.3 . . ?
C682 C68 C681 109.9(5) . . ?
C681 C68 H68 108.3 . . ?
O26 N22 O25 123.1(4) . . ?
O26 N22 C84 118.6(5) . . ?
O25 N22 C84 118.4(4) . . ?
C772 C77 H77 107.3 . . ?
C72 C77 C772 112.2(4) . . ?
C72 C77 H77 107.3 . . ?
C72 C77 C771 111.8(4) . . ?
C771 C77 C772 110.6(5) . . ?
C771 C77 H77 107.3 . . ?
C62 C67 H67 107.1 . . ?
C62 C67 C672 110.8(4) . . ?
C671 C67 C62 112.3(5) . . ?
C671 C67 H67 107.1 . . ?
C671 C67 C672 112.0(5) . . ?
C672 C67 H67 107.1 . . ?
C85 C86 C81 125.3(5) . . ?
C85 C86 N21A 117.4(6) . . ?
C85 C86 N21B 114.8(9) . . ?
C81 C86 N21A 117.1(5) . . ?
C81 C86 N21B 119.6(9) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
O27 N23 C82 118.8(4) . . ?
O27 N23 O28 122.9(5) . . ?
O28 N23 C82 118.3(5) . . ?
C18 C182 H18A 109.5 . . ?
C18 C182 H18B 109.5 . . ?
C18 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C51 C52 C57 123.9(5) . . ?
C53 C52 C57 118.0(4) . . ?
C53 C52 C51 117.8(4) . . ?
C17 C172 H17A 109.5 . . ?
C17 C172 H17B 109.5 . . ?
C17 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C581 C58 H58 108.2 . . ?
C581 C58 C56 115.0(5) . . ?
C581 C58 C582 109.3(4) . . ?
C56 C58 H58 108.2 . . ?
C56 C58 C582 107.8(4) . . ?
C582 C58 H58 108.2 . . ?
C68 C682 H68A 109.5 . . ?
C68 C682 H68B 109.5 . . ?
C68 C682 H68C 109.5 . . ?
H68A C682 H68B 109.5 . . ?
H68A C682 H68C 109.5 . . ?
H68B C682 H68C 109.5 . . ?
H78A C782 H78B 109.5 . . ?
H78A C782 H78C 109.5 . . ?
H78B C782 H78C 109.5 . . ?
C78 C782 H78A 109.5 . . ?
C78 C782 H78B 109.5 . . ?
C78 C782 H78C 109.5 . . ?
C36 C31 Sb1 118.0(3) . . ?
C36 C31 C32 121.8(4) . . ?
C32 C31 Sb1 120.2(4) . . ?
H38A C381 H38B 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
C25 C26 C28 118.6(4) . . ?
C25 C26 C21 117.4(4) . . ?
C21 C26 C28 123.7(4) . . ?
C17 C171 H17D 109.5 . . ?
C17 C171 H17E 109.5 . . ?
C17 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C86 C85 H85 120.8 . . ?
C86 C85 C84 118.4(5) . . ?
C84 C85 H85 120.8 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C83 C84 N22 119.0(4) . . ?
C83 C84 C85 121.7(5) . . ?
C85 C84 N22 119.3(5) . . ?
H57D C572 H57E 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
C36 C38 H38 108.2 . . ?
C381 C38 C36 111.2(4) . . ?
C381 C38 H38 108.2 . . ?
C381 C38 C382 109.2(5) . . ?
C382 C38 C36 111.7(4) . . ?
C382 C38 H38 108.2 . . ?
H78D C781 H78E 109.5 . . ?
H78D C781 H78F 109.5 . . ?
H78E C781 H78F 109.5 . . ?
C78 C781 H78D 109.5 . . ?
C78 C781 H78E 109.5 . . ?
C78 C781 H78F 109.5 . . ?
C571 C57 H57 108.2 . . ?
C52 C57 C571 109.6(4) . . ?
C52 C57 H57 108.2 . . ?
C572 C57 C571 109.5(4) . . ?
C572 C57 C52 112.9(5) . . ?
C572 C57 H57 108.2 . . ?
C75 C76 C78 116.2(5) . . ?
C71 C76 C75 117.8(5) . . ?
C71 C76 C78 126.0(4) . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
H27D C272 H27E 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
C83 C82 N23 116.5(4) . . ?
C83 C82 C81 124.2(5) . . ?
N23 C82 C81 119.3(4) . . ?
C31 C32 C37 124.8(4) . . ?
C33 C32 C31 117.1(5) . . ?
C33 C32 C37 118.2(5) . . ?
C281 C28 H28 108.2 . . ?
C281 C28 C282 109.3(4) . . ?
C26 C28 C281 114.8(5) . . ?
C26 C28 H28 108.2 . . ?
C26 C28 C282 108.1(4) . . ?
C282 C28 H28 108.2 . . ?
C76 C71 Sb2 118.4(3) . . ?
C76 C71 C72 122.2(4) . . ?
C72 C71 Sb2 119.4(4) . . ?
C12 C11 Sb1 118.5(4) . . ?
C16 C11 Sb1 119.8(3) . . ?
C16 C11 C12 121.5(5) . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38E 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C43 C44 C45 120.8(5) . . ?
C43 C44 N12 119.4(4) . . ?
C45 C44 N12 119.8(5) . . ?
C71 C72 C77 125.0(4) . . ?
C73 C72 C77 118.4(5) . . ?
C73 C72 C71 116.6(5) . . ?
C782 C78 C781 109.6(5) . . ?
C782 C78 C76 111.3(4) . . ?
C782 C78 H78 108.0 . . ?
C781 C78 C76 111.7(4) . . ?
C781 C78 H78 108.0 . . ?
C76 C78 H78 108.0 . . ?
C55 C56 C58 118.2(4) . . ?
C55 C56 C51 117.6(5) . . ?
C51 C56 C58 123.8(5) . . ?
C86 C81 C82 111.4(4) . . ?
O22 C81 C86 123.2(5) . . ?
O22 C81 C82 125.4(6) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C52 C51 Sb2 119.6(3) . . ?
C52 C51 C56 121.6(4) . . ?
C56 C51 Sb2 117.3(3) . . ?
Sb1 O11 H11 120(5) . . ?
C22 C21 Sb1 119.5(3) . . ?
C22 C21 C26 121.9(4) . . ?
C26 C21 Sb1 117.3(3) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.0(5) . . ?
C74 C73 H73 119.0 . . ?
H37D C372 H37E 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
C75 C74 H74 119.8 . . ?
C73 C74 C75 120.3(5) . . ?
C73 C74 H74 119.8 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C55 C54 H54 119.9 . . ?
C55 C54 C53 120.1(5) . . ?
C53 C54 H54 119.9 . . ?
C45 C46 C41 124.3(5) . . ?
C45 C46 N11A 114.5(6) . . ?
C45 C46 N11B 118.1(9) . . ?
C41 C46 N11A 121.2(5) . . ?
C41 C46 N11B 117.6(9) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C33 C34 H34 119.8 . . ?
C68 C681 H68D 109.5 . . ?
C68 C681 H68E 109.5 . . ?
C68 C681 H68F 109.5 . . ?
H68D C681 H68E 109.5 . . ?
H68D C681 H68F 109.5 . . ?
H68E C681 H68F 109.5 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
Sb2 O21 H21 114(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C18 C181 H18D 109.5 . . ?
C18 C181 H18E 109.5 . . ?
C18 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C44 C45 C46 118.5(5) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C371 C37 C372 110.3(5) . . ?
C371 C37 H37 107.5 . . ?
C32 C37 C371 112.1(5) . . ?
C32 C37 C372 111.6(5) . . ?
C32 C37 H37 107.5 . . ?
C372 C37 H37 107.5 . . ?
C271 C27 H27 108.6 . . ?
C22 C27 C271 108.9(4) . . ?
C22 C27 H27 108.6 . . ?
C272 C27 C271 109.3(4) . . ?
C272 C27 C22 112.7(5) . . ?
C272 C27 H27 108.6 . . ?
C77 C771 H77D 109.5 . . ?
C77 C771 H77E 109.5 . . ?
C77 C771 H77F 109.5 . . ?
H77D C771 H77E 109.5 . . ?
H77D C771 H77F 109.5 . . ?
H77E C771 H77F 109.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
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 . . ?
O12 C41 C46 127.2(6) . . ?
O12 C41 C42 120.3(6) . . ?
C46 C41 C42 112.5(5) . . ?
O16 N12 C44 118.0(5) . . ?
O15 N12 O16 123.4(4) . . ?
O15 N12 C44 118.7(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(5) . . ?
C54 C53 H53 119.4 . . ?
C43 C42 C41 123.6(5) . . ?
C43 C42 N13A 115.5(5) . . ?
C43 C42 N13B 126.5(7) . . ?
C41 C42 N13A 121.0(5) . . ?
N13B C42 C41 109.8(8) . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67E 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58E 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
O13A N11A C46 116.9(7) . . ?
O14A N11A C46 119.6(7) . . ?
O14A N11A O13A 123.3(7) . . ?
O23A N21A C86 117.9(6) . . ?
O24A N21A C86 117.4(6) . . ?
O24A N21A O23A 124.6(6) . . ?
O17A N13A C42 122.0(6) . . ?
O17A N13A O18A 119.3(6) . . ?
O18A N13A C42 118.8(5) . . ?
O13B N11B C46 118.1(9) . . ?
O13B N11B O14B 125.7(11) . . ?
O14B N11B C46 116.1(9) . . ?
O23B N21B C86 118.1(9) . . ?
O24B N21B C86 118.7(9) . . ?
O24B N21B O23B 123.0(11) . . ?
O17B N13B C42 115.4(9) . . ?
O17B N13B O18B 129.3(12) . . ?
O18B N13B C42 115.1(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
Sb1 C31 C32 C33 178.9(4) . . . . ?
Sb1 C31 C32 C37 -1.1(7) . . . . ?
Sb2 C61 C66 C65 -174.8(4) . . . . ?
Sb2 C61 C66 C68 2.8(6) . . . . ?
Sb2 C71 C72 C77 0.5(6) . . . . ?
Sb2 C71 C72 C73 178.7(3) . . . . ?
O26 N22 C84 C83 0.2(7) . . . . ?
O26 N22 C84 C85 -180.0(5) . . . . ?
O12 C41 C42 C43 -176.9(5) . . . . ?
O12 C41 C42 N13A 3.3(8) . . . . ?
O12 C41 C42 N13B 7.2(12) . . . . ?
C17 C12 C11 Sb1 7.9(6) . . . . ?
C17 C12 C11 C16 -176.8(5) . . . . ?
O25 N22 C84 C83 -179.3(5) . . . . ?
O25 N22 C84 C85 0.5(7) . . . . ?
C25 C26 C28 C281 -58.6(6) . . . . ?
C25 C26 C28 C282 63.7(6) . . . . ?
C25 C26 C21 Sb1 158.8(4) . . . . ?
C25 C26 C21 C22 -8.0(7) . . . . ?
C25 C24 C23 C22 -4.0(8) . . . . ?
C55 C56 C51 Sb2 159.1(4) . . . . ?
C55 C56 C51 C52 -7.1(7) . . . . ?
C55 C54 C53 C52 -6.0(8) . . . . ?
C62 C61 C66 C65 3.9(7) . . . . ?
C62 C61 C66 C68 -178.5(4) . . . . ?
C18 C16 C11 Sb1 -8.7(6) . . . . ?
C18 C16 C11 C12 176.1(4) . . . . ?
C18 C16 C15 C14 -179.0(5) . . . . ?
C65 C64 C63 C62 0.8(8) . . . . ?
C65 C66 C68 C682 73.7(6) . . . . ?
C65 C66 C68 C681 -48.8(6) . . . . ?
C64 C65 C66 C61 -2.9(8) . . . . ?
C64 C65 C66 C68 179.2(5) . . . . ?
C61 C62 C67 C671 -135.4(5) . . . . ?
C61 C62 C67 C672 98.5(6) . . . . ?
C61 C62 C63 C64 0.1(7) . . . . ?
C61 C66 C68 C682 -103.9(6) . . . . ?
C61 C66 C68 C681 133.5(5) . . . . ?
C83 C82 C81 C86 -2.5(7) . . . . ?
C83 C82 C81 O22 175.2(5) . . . . ?
O27 N23 C82 C83 -29.0(7) . . . . ?
O27 N23 C82 C81 149.6(5) . . . . ?
C36 C31 C32 C33 -3.3(7) . . . . ?
C36 C31 C32 C37 176.6(5) . . . . ?
C36 C35 C34 C33 -0.9(10) . . . . ?
C13 C12 C11 Sb1 -171.4(3) . . . . ?
C13 C12 C11 C16 3.9(7) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C772 C77 C72 C71 -126.3(5) . . . . ?
C772 C77 C72 C73 55.5(6) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C66 C65 C64 C63 0.7(8) . . . . ?
C581 C58 C56 C55 -56.8(6) . . . . ?
C581 C58 C56 C51 130.8(5) . . . . ?
C75 C76 C71 Sb2 -178.7(3) . . . . ?
C75 C76 C71 C72 3.8(7) . . . . ?
C75 C76 C78 C782 62.3(5) . . . . ?
C75 C76 C78 C781 -60.5(6) . . . . ?
C77 C72 C73 C74 179.4(5) . . . . ?
C67 C62 C61 Sb2 -2.7(6) . . . . ?
C67 C62 C61 C66 178.6(4) . . . . ?
C67 C62 C63 C64 179.1(5) . . . . ?
C86 C85 C84 C83 -0.7(7) . . . . ?
C86 C85 C84 N22 179.5(4) . . . . ?
C14 C13 C12 C17 179.3(5) . . . . ?
C14 C13 C12 C11 -1.4(7) . . . . ?
N23 C82 C81 C86 179.0(4) . . . . ?
N23 C82 C81 O22 -3.3(7) . . . . ?
C182 C18 C16 C11 -123.2(5) . . . . ?
C182 C18 C16 C15 56.5(6) . . . . ?
C172 C17 C12 C13 -46.8(6) . . . . ?
C172 C17 C12 C11 133.9(5) . . . . ?
C58 C56 C51 Sb2 -28.5(6) . . . . ?
C58 C56 C51 C52 165.3(5) . . . . ?
C31 C36 C35 C34 -1.1(8) . . . . ?
C31 C36 C38 C381 117.8(5) . . . . ?
C31 C36 C38 C382 -120.0(6) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C31 C32 C37 C371 -120.0(5) . . . . ?
C31 C32 C37 C372 115.6(6) . . . . ?
C26 C25 C24 C23 4.6(8) . . . . ?
C171 C17 C12 C13 75.5(6) . . . . ?
C171 C17 C12 C11 -103.7(5) . . . . ?
C85 C86 C81 O22 -175.3(5) . . . . ?
C85 C86 C81 C82 2.5(7) . . . . ?
C85 C86 N21A O23A -135.0(8) . . . . ?
C85 C86 N21A O24A 42.1(11) . . . . ?
C85 C86 N21B O23B 133.5(19) . . . . ?
C85 C86 N21B O24B -43(3) . . . . ?
C35 C36 C31 Sb1 -179.0(4) . . . . ?
C35 C36 C31 C32 3.2(7) . . . . ?
C35 C36 C38 C381 -59.5(6) . . . . ?
C35 C36 C38 C382 62.8(6) . . . . ?
C35 C34 C33 C32 0.7(9) . . . . ?
C84 C83 C82 N23 179.7(4) . . . . ?
C84 C83 C82 C81 1.1(7) . . . . ?
C38 C36 C31 Sb1 3.8(6) . . . . ?
C38 C36 C31 C32 -174.0(4) . . . . ?
C38 C36 C35 C34 176.4(5) . . . . ?
C57 C52 C51 Sb2 27.5(6) . . . . ?
C57 C52 C51 C56 -166.6(5) . . . . ?
C57 C52 C53 C54 173.6(5) . . . . ?
C76 C75 C74 C73 -1.7(8) . . . . ?
C76 C71 C72 C77 177.9(4) . . . . ?
C76 C71 C72 C73 -3.8(7) . . . . ?
C24 C25 C26 C28 -172.3(5) . . . . ?
C24 C25 C26 C21 1.3(8) . . . . ?
C82 C83 C84 N22 -179.6(4) . . . . ?
C82 C83 C84 C85 0.6(7) . . . . ?
C28 C26 C21 Sb1 -28.1(6) . . . . ?
C28 C26 C21 C22 165.2(4) . . . . ?
C71 C76 C78 C782 -117.7(5) . . . . ?
C71 C76 C78 C781 119.5(5) . . . . ?
C71 C72 C73 C74 1.0(7) . . . . ?
C11 C16 C15 C14 0.7(7) . . . . ?
C44 C43 C42 C41 -1.9(8) . . . . ?
C44 C43 C42 N13A 177.9(5) . . . . ?
C44 C43 C42 N13B 173.3(12) . . . . ?
C72 C73 C74 C75 1.7(8) . . . . ?
C78 C76 C71 Sb2 1.3(6) . . . . ?
C78 C76 C71 C72 -176.2(4) . . . . ?
C56 C55 C54 C53 5.4(8) . . . . ?
C81 C86 C85 C84 -1.0(8) . . . . ?
C81 C86 N21A O23A 41.9(11) . . . . ?
C81 C86 N21A O24A -141.0(8) . . . . ?
C81 C86 N21B O23B -41(3) . . . . ?
C81 C86 N21B O24B 142.8(19) . . . . ?
C63 C62 C61 Sb2 176.2(3) . . . . ?
C63 C62 C61 C66 -2.5(7) . . . . ?
C63 C62 C67 C671 45.8(6) . . . . ?
C63 C62 C67 C672 -80.3(6) . . . . ?
C51 C52 C57 C571 119.5(5) . . . . ?
C51 C52 C57 C572 -118.1(5) . . . . ?
C51 C52 C53 C54 0.0(8) . . . . ?
C21 C22 C27 C271 121.6(5) . . . . ?
C21 C22 C27 C272 -116.9(5) . . . . ?
C21 C22 C23 C24 -2.5(7) . . . . ?
C21 C26 C28 C281 128.3(5) . . . . ?
C21 C26 C28 C282 -109.4(5) . . . . ?
C74 C75 C76 C71 -1.0(7) . . . . ?
C74 C75 C76 C78 179.0(5) . . . . ?
C15 C16 C11 Sb1 171.6(4) . . . . ?
C15 C16 C11 C12 -3.6(7) . . . . ?
C54 C55 C56 C58 -171.9(5) . . . . ?
C54 C55 C56 C51 1.0(8) . . . . ?
C46 C41 C42 C43 1.0(7) . . . . ?
C46 C41 C42 N13A -178.8(5) . . . . ?
C46 C41 C42 N13B -174.9(10) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C43 C44 N12 O16 -1.3(7) . . . . ?
C43 C44 N12 O15 179.6(5) . . . . ?
C43 C42 N13A O17A 44.3(9) . . . . ?
C43 C42 N13A O18A -136.7(6) . . . . ?
C43 C42 N13B O17B -30(3) . . . . ?
C43 C42 N13B O18B 153.0(14) . . . . ?
C33 C32 C37 C371 59.9(6) . . . . ?
C33 C32 C37 C372 -64.5(6) . . . . ?
O28 N23 C82 C83 151.3(5) . . . . ?
O28 N23 C82 C81 -30.1(7) . . . . ?
C181 C18 C16 C11 112.2(6) . . . . ?
C181 C18 C16 C15 -68.1(6) . . . . ?
C45 C44 C43 C42 1.7(8) . . . . ?
C45 C44 N12 O16 -179.4(5) . . . . ?
C45 C44 N12 O15 1.6(7) . . . . ?
C45 C46 C41 O12 177.9(5) . . . . ?
C45 C46 C41 C42 0.1(8) . . . . ?
C45 C46 N11A O13A -165.9(14) . . . . ?
C45 C46 N11A O14A 18(2) . . . . ?
C45 C46 N11B O13B 162(3) . . . . ?
C45 C46 N11B O14B -22(5) . . . . ?
C37 C32 C33 C34 -178.6(5) . . . . ?
C27 C22 C21 Sb1 26.6(6) . . . . ?
C27 C22 C21 C26 -166.9(5) . . . . ?
C27 C22 C23 C24 173.2(5) . . . . ?
C771 C77 C72 C71 108.8(6) . . . . ?
C771 C77 C72 C73 -69.4(6) . . . . ?
C23 C22 C21 Sb1 -157.9(4) . . . . ?
C23 C22 C21 C26 8.6(7) . . . . ?
C23 C22 C27 C271 -53.9(6) . . . . ?
C23 C22 C27 C272 67.6(6) . . . . ?
C41 C46 C45 C44 -0.4(8) . . . . ?
C41 C46 N11A O13A 13(2) . . . . ?
C41 C46 N11A O14A -162.8(13) . . . . ?
C41 C46 N11B O13B -17(5) . . . . ?
C41 C46 N11B O14B 159(3) . . . . ?
C41 C42 N13A O17A -135.9(6) . . . . ?
C41 C42 N13A O18A 43.1(9) . . . . ?
C41 C42 N13B O17B 145.9(17) . . . . ?
C41 C42 N13B O18B -31(2) . . . . ?
N12 C44 C43 C42 -176.4(5) . . . . ?
N12 C44 C45 C46 177.5(4) . . . . ?
C53 C52 C57 C571 -53.7(6) . . . . ?
C53 C52 C57 C572 68.7(6) . . . . ?
C53 C52 C51 Sb2 -159.3(4) . . . . ?
C53 C52 C51 C56 6.6(7) . . . . ?
C582 C58 C56 C55 65.4(6) . . . . ?
C582 C58 C56 C51 -107.0(5) . . . . ?
N11A C46 C45 C44 178.7(10) . . . . ?
N11A C46 C41 O12 -1.2(14) . . . . ?
N11A C46 C41 C42 -178.9(11) . . . . ?
N21A C86 C85 C84 175.6(5) . . . . ?
N21A C86 C81 O22 8.1(8) . . . . ?
N21A C86 C81 C82 -174.1(5) . . . . ?
N11B C46 C45 C44 -179(2) . . . . ?
N11B C46 C41 O12 -3(2) . . . . ?
N11B C46 C41 C42 179(2) . . . . ?
N21B C86 C85 C84 -175.1(10) . . . . ?
N21B C86 C81 O22 -1.5(12) . . . . ?
N21B C86 C81 C82 176.3(11) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2250582'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-29
_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         'C36 H50 O P, C F3 O3 S'
_chemical_formula_sum            'C37 H50 F3 O4 P S'
_chemical_formula_weight         678.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H52 S1 O4 F3 P1 '
_chemical_oxdiff_usercomment     'Dipp3POH CF3SO3'
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'
P P 0.2955 0.4335 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.49870(10)
_cell_length_b                   25.1021(3)
_cell_length_c                   14.9869(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4440(10)
_cell_angle_gamma                90
_cell_volume                     3502.39(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26332
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9280
_cell_measurement_theta_min      3.4640
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.97156
_exptl_absorpt_correction_T_min  0.97156
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.0574
1 2 0 0.0442
0 1 -1 0.0352
0 -1 1 0.0336
2 1 -1 0.0487
-1 -2 2 0.0378
-1 0 0 0.0576
2 0 -1 0.0498
2 -1 -2 0.0475
1 -1 0 0.0478
-2 1 2 0.0626
1 0 -2 0.0492
0 -1 0 0.0411
0 1 0 0.0370
0 2 1 0.0247
0 -2 -1 0.0414
0 1 -2 0.0302
1 1 2 0.0401
0 0 1 0.0255
1 -2 -2 0.0432
0 0 -1 0.0360

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.043
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
-1.0003 -2.0003 0.0006 -0.0352 -0.1982 0.0439
1.0003 2.0003 -0.0006 0.0352 0.1982 -0.0439
0.0002 1.0020 -1.0000 -0.0231 0.0489 0.1089
-0.0002 -1.0020 1.0000 0.0231 -0.0489 -0.1089
1.9998 1.0009 -1.0007 -0.1177 0.2986 -0.0865
-1.0002 -2.0034 2.0004 0.0934 -0.2226 -0.1200
-0.9998 0.0006 0.0004 0.0473 -0.1249 0.0977
1.9995 0.0004 -1.0006 -0.1589 0.2620 -0.1134
1.9992 -0.9985 -2.0004 -0.2645 0.2375 -0.0584
0.9995 -1.0010 -0.0002 -0.0886 0.0882 -0.1246
-1.9992 0.9985 2.0004 0.2645 -0.2375 0.0584
0.9997 0.0025 -2.0002 -0.1759 0.1493 0.0662
-0.0003 -1.0005 0.0001 -0.0412 -0.0367 -0.0269
0.0003 1.0005 -0.0001 0.0412 0.0367 0.0269
0.0006 1.9994 0.9997 0.1468 0.0611 -0.0281
-0.0006 -1.9994 -0.9997 -0.1468 -0.0611 0.0281
0.0002 1.0035 -1.9999 -0.0873 0.0610 0.1908
1.0001 0.9969 1.9993 0.1225 0.1372 -0.2347
0.0000 -0.0015 0.9999 0.0643 -0.0122 -0.0820
0.9992 -1.9984 -1.9999 -0.2584 0.0759 0.0124
-0.0000 0.0015 -0.9999 -0.0643 0.0122 0.0820

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.486
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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    -73.00  17.00   0.50    0.58    --  -49.66  88.00 -80.00  180
  2  ω     13.00  59.00   0.50    0.58    --   49.66 -88.00 163.00   92
  3  ω    -18.00   7.00   0.50    0.58    --   49.66 -88.00 163.00   50
  4  ω    -64.00 -38.00   0.50    2.32    --  -84.25  88.00 -80.00   52
  5  ω     37.00  84.00   0.50    2.32    --  105.75 -88.00 163.00   94
  6  ω    101.00 137.00   0.50    2.32    --  105.75  88.00 -80.00   72
  7  ω   -117.00 -91.00   0.50    0.58    --  -49.66-125.00-120.00   52
  8  ω   -111.00 -82.00   0.50    0.58    --  -49.66 -57.00 -30.00   58
  9  ω   -120.00 -82.00   0.50    0.58    --  -49.66 -57.00-150.00   76
 10  ω   -120.00 -95.00   0.50    0.58    --  -49.66 -57.00 -90.00   50
 11  ω   -112.00 -83.00   0.50    0.58    --  -49.66 -57.00 -60.00   58
 12  ω    -25.00  15.00   0.50    0.58    --  -49.66  19.00-150.00   80
 13  ω     84.00 121.00   0.50    0.58    --   49.66  57.00   0.00   74
 14  ω    -23.00  27.00   0.50    0.58    --   49.66 -19.00-150.00  100
 15  ω     90.00 116.00   0.50    0.58    --   49.66  57.00 -30.00   52
 16  ω   -129.00 -82.00   0.50    2.32    --  -84.25 -57.00 120.00   94
 17  ω   -145.00-115.00   0.50    2.32    --  -84.25 -52.00-174.91   60
 18  ω    -98.00 -73.00   0.50    2.32    --  -84.25 -52.00-174.91   50
 19  ω    -42.00 -13.00   0.50    2.32    --  -84.25  38.00 -60.00   58
 20  ω   -148.00-120.00   0.50    2.32    --  -84.25 -57.00-150.00   56
 21  ω    -42.00 -17.00   0.50    2.32    --  -84.25  38.00 120.00   50
 22  ω   -141.00-115.00   0.50    2.32    --  -84.25 -88.00 163.00   52
 23  ω   -151.00-107.00   0.50    2.32    --  -84.25-125.00 120.00   88
 24  ω    -38.00 -13.00   0.50    2.32    --  -84.25  38.00 150.00   50
 25  ω     47.00  73.00   0.50    2.32    --  105.75-125.00 -30.00   52
 26  ω     98.00 167.00   0.50    2.32    --  105.75  19.00  60.00  138
 27  ω     35.00  66.00   0.50    2.32    --  105.75 -57.00 150.00   62
 28  ω     37.00  63.00   0.50    2.32    --  105.75 -99.00  30.00   52
 29  ω     97.00 164.00   0.50    2.32    --  105.75 125.00  90.00  134
 30  ω     38.00  64.00   0.50    2.32    --  105.75 -57.00-150.00   52
 31  ω    102.00 172.00   0.50    2.32    --  105.75  19.00  30.00  140
 32  ω     78.00 105.00   0.50    2.32    --  105.75 -99.00  30.00   54
 33  ω     38.00  63.00   0.50    2.32    --  105.75 -99.00-180.00   50
 34  ω     71.00 106.00   0.50    2.32    --  105.75 -99.00-180.00   70
 35  ω     65.00 102.00   0.50    2.32    --  105.75 -99.00-120.00   74
 36  ω     95.00 124.00   0.50    2.32    --  105.75 125.00  30.00   58
 37  ω     36.00  61.00   0.50    2.32    --  105.75 -99.00-120.00   50
 38  ω     81.00 106.00   0.50    2.32    --  105.75 -99.00 -60.00   50
 39  ω     36.00  66.00   0.50    2.32    --  105.75 -57.00-120.00   60
 40  ω     35.00  67.00   0.50    2.32    --  105.75 -57.00-180.00   64
 41  ω     36.00  64.00   0.50    2.32    --  105.75 -57.00 -30.00   56
 42  ω     35.00 104.00   0.50    2.32    --  105.75 -77.00  30.00  138
 43  ω    101.00 155.00   0.50    2.32    --  105.75  19.00   0.00  108
 44  ω    105.00 158.00   0.50    2.32    --  105.75  77.00 -30.00  106
 45  ω     36.00  99.00   0.50    2.32    --  105.75 -99.00 120.00  126
 46  ω     80.00 110.00   0.50    2.32    --  105.75-125.00-180.00   60
 47  ω     37.00  64.00   0.50    2.32    --  105.75-125.00-180.00   54
 48  ω    137.00 163.00   0.50    2.32    --  105.75 125.00  30.00   52
 49  ω     79.00 104.00   0.50    2.32    --  105.75-125.00 -30.00   50
 50  ω     37.00 107.00   0.50    2.32    --  105.75-125.00   0.00  140
 51  ω     38.00  99.00   0.50    2.32    --  105.75 -77.00   0.00  122
;
_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      -0.0472786000
_diffrn_orient_matrix_UB_12      0.0412419000
_diffrn_orient_matrix_UB_13      0.0643620000
_diffrn_orient_matrix_UB_21      0.1249322000
_diffrn_orient_matrix_UB_22      0.0366122000
_diffrn_orient_matrix_UB_23      -0.0121393000
_diffrn_orient_matrix_UB_31      -0.0977129000
_diffrn_orient_matrix_UB_32      0.0269077000
_diffrn_orient_matrix_UB_33      -0.0819131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5766
_reflns_number_total             6253
_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       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (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)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+3.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C38A \\sim C36-C38B
 with sigma of 0.02
 C38A-C81A \\sim C38B-C81B
 with sigma of 0.02
 C38A-C82A \\sim C38B-C82B
 with sigma of 0.02
 O1-C82A \\sim O1-C82B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C38A \\sim C38B \\sim C81A \\sim C81B \\sim C82A \\sim C82B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C82A \\sim C82B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 C38A, C38B, C81A, C81B, C82A, C82B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C38B)=Sof(H38B)=Sof(C81B)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C82B)=
 Sof(H82C)=Sof(H82D)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82A)=
 Sof(H82A)=Sof(H82B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C37(H37), C28(H28), C18(H18), C17(H17), C27(H27), C38A(H38A), C38B(H38B)
6.b Secondary CH2 refined with riding coordinates:
 C82A(H82A,H82B), C82B(H82C,H82D)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C33(H33), C14(H14), C34(H34), C35(H35), C25(H25),
 C24(H24), C23(H23)
6.d Idealised Me refined as rotating group:
 C282(H28A,H28B,H28C), C181(H18A,H18B,H18C), C371(H37A,H37B,H37C), C281(H28D,
 H28E,H28F), C171(H17A,H17B,H17C), C172(H17D,H17E,H17F), C372(H37D,H37E,H37F),
 C182(H18D,H18E,H18F), C271(H27A,H27B,H27C), C272(H27D,H27E,H27F), C81A(H81A,
 H81B,H81C), C81B(H81D,H81E,H81F)
;
_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
P1 P 0.37889(5) 0.63996(2) 0.71991(3) 0.01985(14) Uani 1 1 d . . . . .
S1 S -0.02152(6) 0.84951(2) 0.68118(4) 0.03096(16) Uani 1 1 d . . . . .
F2 F 0.08354(18) 0.94039(6) 0.74790(11) 0.0529(4) Uani 1 1 d . . . . .
O1 O 0.27483(16) 0.68941(6) 0.69889(11) 0.0298(3) Uani 1 1 d D . . . .
F3 F 0.23670(16) 0.89041(7) 0.70177(15) 0.0646(5) Uani 1 1 d . . . . .
F1 F 0.0739(2) 0.93222(7) 0.60504(11) 0.0582(4) Uani 1 1 d . . . . .
O4 O -0.16009(18) 0.87451(7) 0.66519(15) 0.0486(5) Uani 1 1 d . . . . .
O2 O 0.0234(2) 0.82612(7) 0.76985(13) 0.0489(5) Uani 1 1 d . . . . .
O3 O 0.0074(2) 0.81781(8) 0.60637(14) 0.0540(5) Uani 1 1 d . . . . .
C16 C 0.5353(2) 0.60834(8) 0.58917(14) 0.0236(4) Uani 1 1 d . . . . .
C21 C 0.5478(2) 0.66777(8) 0.78182(14) 0.0250(4) Uani 1 1 d . . . . .
C31 C 0.2856(2) 0.59749(8) 0.78698(13) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.2812(2) 0.54144(8) 0.78567(13) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.3066(2) 0.63269(9) 0.44581(14) 0.0274(5) Uani 1 1 d . . . . .
H13 H 0.229199 0.638842 0.396046 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3976(2) 0.61956(8) 0.60642(13) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.5563(2) 0.61436(9) 0.49979(15) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.649140 0.608616 0.486952 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2785(2) 0.62805(8) 0.53361(14) 0.0235(4) Uani 1 1 d . . . . .
C33 C 0.2018(2) 0.51589(9) 0.84195(15) 0.0283(5) Uani 1 1 d . . . . .
H33 H 0.198700 0.478063 0.842609 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6264(2) 0.64534(9) 0.86364(15) 0.0288(5) Uani 1 1 d . . . . .
C14 C 0.4445(3) 0.62849(9) 0.43005(15) 0.0304(5) Uani 1 1 d . . . . .
H14 H 0.462495 0.635358 0.370988 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2092(3) 0.62645(9) 0.84321(16) 0.0326(5) Uani 1 1 d D . . . .
C37 C 0.3580(2) 0.50764(8) 0.72650(15) 0.0286(5) Uani 1 1 d . . . . .
H37 H 0.420125 0.531503 0.697371 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1278(2) 0.54416(9) 0.89664(16) 0.0316(5) Uani 1 1 d . . . . .
H34 H 0.073876 0.525675 0.933881 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5884(3) 0.71751(10) 0.74858(16) 0.0349(5) Uani 1 1 d . . . . .
C35 C 0.1313(3) 0.59898(10) 0.89773(16) 0.0333(5) Uani 1 1 d . . . . .
H35 H 0.080245 0.618106 0.935890 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6042(2) 0.58995(10) 0.89834(14) 0.0303(5) Uani 1 1 d . . . . .
H28 H 0.533086 0.571255 0.850400 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6563(2) 0.58299(10) 0.65827(15) 0.0306(5) Uani 1 1 d . . . . .
H18 H 0.623066 0.580181 0.717370 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1003(3) 0.90541(10) 0.68340(16) 0.0352(5) Uani 1 1 d . . . . .
C282 C 0.5430(3) 0.59103(12) 0.98546(16) 0.0399(6) Uani 1 1 d . . . . .
H28A H 0.610393 0.609452 1.033589 0.060 Uiso 1 1 calc R U . . .
H28B H 0.528732 0.554459 1.004753 0.060 Uiso 1 1 calc R U . . .
H28C H 0.450841 0.609869 0.973795 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7367(3) 0.67564(12) 0.91490(17) 0.0415(6) Uani 1 1 d . . . . .
H25 H 0.788345 0.662030 0.971070 0.050 Uiso 1 1 calc R U . . .
C181 C 0.6804(3) 0.52598(11) 0.62626(17) 0.0401(6) Uani 1 1 d . . . . .
H18A H 0.725454 0.527533 0.572865 0.060 Uiso 1 1 calc R U . . .
H18B H 0.587925 0.507550 0.610190 0.060 Uiso 1 1 calc R U . . .
H18C H 0.743315 0.506601 0.675361 0.060 Uiso 1 1 calc R U . . .
C371 C 0.4527(3) 0.46427(10) 0.77932(17) 0.0378(6) Uani 1 1 d . . . . .
H37A H 0.392157 0.437982 0.802043 0.057 Uiso 1 1 calc R U . . .
H37B H 0.518907 0.480366 0.830761 0.057 Uiso 1 1 calc R U . . .
H37C H 0.507876 0.446670 0.738985 0.057 Uiso 1 1 calc R U . . .
C281 C 0.7449(3) 0.55742(12) 0.91444(17) 0.0442(6) Uani 1 1 d . . . . .
H28D H 0.785265 0.557887 0.859138 0.066 Uiso 1 1 calc R U . . .
H28E H 0.724810 0.520566 0.929539 0.066 Uiso 1 1 calc R U . . .
H28F H 0.813903 0.573149 0.964879 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1225(2) 0.62907(10) 0.54421(15) 0.0310(5) Uani 1 1 d . . . . .
H17 H 0.119268 0.621436 0.609271 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5214(3) 0.74370(10) 0.65800(18) 0.0407(6) Uani 1 1 d . . . . .
H27 H 0.444625 0.719494 0.625193 0.049 Uiso 1 1 calc R U . . .
C171 C 0.0512(3) 0.68280(12) 0.51862(18) 0.0487(7) Uani 1 1 d . . . . .
H17A H 0.045468 0.689351 0.453540 0.073 Uiso 1 1 calc R U . . .
H17B H 0.108067 0.710989 0.554023 0.073 Uiso 1 1 calc R U . . .
H17C H -0.045788 0.682607 0.531848 0.073 Uiso 1 1 calc R U . . .
C172 C 0.0380(3) 0.58525(12) 0.48446(17) 0.0438(6) Uani 1 1 d . . . . .
H17D H -0.057022 0.581289 0.499876 0.066 Uiso 1 1 calc R U . . .
H17E H 0.090279 0.551465 0.495287 0.066 Uiso 1 1 calc R U . . .
H17F H 0.026918 0.595109 0.420167 0.066 Uiso 1 1 calc R U . . .
C372 C 0.2468(3) 0.48148(11) 0.65108(18) 0.0478(7) Uani 1 1 d . . . . .
H37D H 0.295826 0.464829 0.606565 0.072 Uiso 1 1 calc R U . . .
H37E H 0.179783 0.508614 0.620745 0.072 Uiso 1 1 calc R U . . .
H37F H 0.193587 0.454293 0.677717 0.072 Uiso 1 1 calc R U . . .
C182 C 0.7977(3) 0.61417(13) 0.67594(18) 0.0442(6) Uani 1 1 d . . . . .
H18D H 0.871281 0.593780 0.717130 0.066 Uiso 1 1 calc R U . . .
H18E H 0.783437 0.648563 0.703793 0.066 Uiso 1 1 calc R U . . .
H18F H 0.828844 0.620122 0.618193 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7718(3) 0.72485(13) 0.8855(2) 0.0543(8) Uani 1 1 d . . . . .
H24 H 0.844857 0.745336 0.922669 0.065 Uiso 1 1 calc R U . . .
C23 C 0.7025(3) 0.74475(12) 0.8031(2) 0.0495(7) Uani 1 1 d . . . . .
H23 H 0.732721 0.777848 0.782549 0.059 Uiso 1 1 calc R U . . .
C271 C 0.6333(4) 0.75157(13) 0.5977(2) 0.0568(8) Uani 1 1 d . . . . .
H27A H 0.706580 0.776921 0.626860 0.085 Uiso 1 1 calc R U . . .
H27B H 0.585786 0.765453 0.538166 0.085 Uiso 1 1 calc R U . . .
H27C H 0.678746 0.717341 0.589528 0.085 Uiso 1 1 calc R U . . .
C272 C 0.4512(4) 0.79730(11) 0.6735(2) 0.0593(8) Uani 1 1 d . . . . .
H27D H 0.378900 0.791653 0.710929 0.089 Uiso 1 1 calc R U . . .
H27E H 0.405207 0.812469 0.614640 0.089 Uiso 1 1 calc R U . . .
H27F H 0.524924 0.821908 0.704673 0.089 Uiso 1 1 calc R U . . .
C38A C 0.2425(7) 0.6866(2) 0.8560(4) 0.0329(13) Uani 0.505(7) 1 d D U P A 1
H38A H 0.348125 0.692698 0.876001 0.040 Uiso 0.505(7) 1 calc R U P A 1
C81A C 0.1608(7) 0.7138(2) 0.9194(4) 0.0469(16) Uani 0.505(7) 1 d D U P A 1
H81A H 0.180587 0.752151 0.920357 0.070 Uiso 0.505(7) 1 calc R U P A 1
H81B H 0.191035 0.699244 0.980896 0.070 Uiso 0.505(7) 1 calc R U P A 1
H81C H 0.057681 0.707756 0.898272 0.070 Uiso 0.505(7) 1 calc R U P A 1
C82A C 0.1887(8) 0.7091(4) 0.7606(4) 0.0380(15) Uani 0.505(7) 1 d D U P A 1
H82A H 0.087222 0.698651 0.738613 0.046 Uiso 0.505(7) 1 calc R U P A 1
H82B H 0.193407 0.748528 0.762595 0.046 Uiso 0.505(7) 1 calc R U P A 1
C38B C 0.1745(8) 0.6866(2) 0.8359(5) 0.0384(15) Uani 0.495(7) 1 d D U P A 2
H38B H 0.083535 0.691528 0.858914 0.046 Uiso 0.495(7) 1 calc R U P A 2
C81B C 0.2884(6) 0.7187(2) 0.8978(4) 0.0412(15) Uani 0.495(7) 1 d D U P A 2
H81D H 0.289218 0.709227 0.961321 0.062 Uiso 0.495(7) 1 calc R U P A 2
H81E H 0.267208 0.756789 0.888773 0.062 Uiso 0.495(7) 1 calc R U P A 2
H81F H 0.382591 0.711039 0.883459 0.062 Uiso 0.495(7) 1 calc R U P A 2
C82B C 0.1432(10) 0.7048(5) 0.7370(5) 0.054(2) Uani 0.495(7) 1 d D U P A 2
H82C H 0.127886 0.743825 0.733190 0.065 Uiso 0.495(7) 1 calc R U P A 2
H82D H 0.056278 0.686916 0.702633 0.065 Uiso 0.495(7) 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
P1 O1 1.5792(15) . ?
P1 C21 1.825(2) . ?
P1 C31 1.812(2) . ?
P1 C11 1.819(2) . ?
S1 O4 1.4347(18) . ?
S1 O2 1.4379(19) . ?
S1 O3 1.445(2) . ?
S1 C4 1.815(3) . ?
F2 C4 1.339(3) . ?
O1 C82A 1.439(6) . ?
O1 C82B 1.524(9) . ?
F3 C4 1.325(3) . ?
F1 C4 1.333(3) . ?
C16 C11 1.411(3) . ?
C16 C15 1.401(3) . ?
C16 C18 1.525(3) . ?
C21 C26 1.419(3) . ?
C21 C22 1.426(3) . ?
C31 C32 1.408(3) . ?
C31 C36 1.417(3) . ?
C32 C33 1.394(3) . ?
C32 C37 1.515(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(3) . ?
C13 C14 1.381(3) . ?
C11 C12 1.423(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(3) . ?
C12 C17 1.522(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C26 C28 1.514(3) . ?
C26 C25 1.395(3) . ?
C14 H14 0.9500 . ?
C36 C35 1.390(3) . ?
C36 C38A 1.548(6) . ?
C36 C38B 1.544(6) . ?
C37 H37 1.0000 . ?
C37 C371 1.529(3) . ?
C37 C372 1.533(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(3) . ?
C22 C27 1.529(4) . ?
C22 C23 1.399(3) . ?
C35 H35 0.9500 . ?
C28 H28 1.0000 . ?
C28 C282 1.531(3) . ?
C28 C281 1.544(3) . ?
C18 H18 1.0000 . ?
C18 C181 1.541(3) . ?
C18 C182 1.531(3) . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.375(4) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C17 H17 1.0000 . ?
C17 C171 1.524(3) . ?
C17 C172 1.540(3) . ?
C27 H27 1.0000 . ?
C27 C271 1.539(4) . ?
C27 C272 1.539(4) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.374(5) . ?
C23 H23 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C38A H38A 1.0000 . ?
C38A C81A 1.504(7) . ?
C38A C82A 1.529(8) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C38B H38B 1.0000 . ?
C38B C81B 1.512(8) . ?
C38B C82B 1.523(9) . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82C 0.9900 . ?
C82B H82D 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
O1 P1 C21 104.65(9) . . ?
O1 P1 C31 102.56(9) . . ?
O1 P1 C11 102.01(9) . . ?
C31 P1 C21 114.84(9) . . ?
C31 P1 C11 120.16(9) . . ?
C11 P1 C21 110.12(9) . . ?
O4 S1 O2 115.30(13) . . ?
O4 S1 O3 114.87(12) . . ?
O4 S1 C4 103.01(11) . . ?
O2 S1 O3 115.14(12) . . ?
O2 S1 C4 103.14(11) . . ?
O3 S1 C4 102.79(12) . . ?
C82A O1 P1 123.8(4) . . ?
C82B O1 P1 130.7(4) . . ?
C11 C16 C18 124.04(18) . . ?
C15 C16 C11 117.81(19) . . ?
C15 C16 C18 117.60(19) . . ?
C26 C21 P1 123.11(16) . . ?
C26 C21 C22 121.1(2) . . ?
C22 C21 P1 115.41(17) . . ?
C32 C31 P1 126.63(16) . . ?
C32 C31 C36 120.24(19) . . ?
C36 C31 P1 113.11(15) . . ?
C31 C32 C37 123.46(18) . . ?
C33 C32 C31 118.01(19) . . ?
C33 C32 C37 118.52(18) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.3(2) . . ?
C16 C11 P1 119.59(15) . . ?
C16 C11 C12 120.92(18) . . ?
C12 C11 P1 117.69(15) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C13 C12 C11 117.61(19) . . ?
C13 C12 C17 117.90(19) . . ?
C11 C12 C17 124.38(18) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(2) . . ?
C34 C33 H33 119.2 . . ?
C21 C26 C28 125.14(18) . . ?
C25 C26 C21 117.9(2) . . ?
C25 C26 C28 116.9(2) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C31 C36 C38A 117.3(3) . . ?
C31 C36 C38B 125.9(3) . . ?
C35 C36 C31 119.4(2) . . ?
C35 C36 C38A 122.1(3) . . ?
C35 C36 C38B 113.3(3) . . ?
C32 C37 H37 108.3 . . ?
C32 C37 C371 113.45(18) . . ?
C32 C37 C372 109.27(19) . . ?
C371 C37 H37 108.3 . . ?
C371 C37 C372 109.0(2) . . ?
C372 C37 H37 108.3 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34 119.7 . . ?
C21 C22 C27 126.3(2) . . ?
C23 C22 C21 117.1(2) . . ?
C23 C22 C27 116.5(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C26 C28 H28 107.7 . . ?
C26 C28 C282 112.3(2) . . ?
C26 C28 C281 111.4(2) . . ?
C282 C28 H28 107.7 . . ?
C282 C28 C281 109.83(19) . . ?
C281 C28 H28 107.7 . . ?
C16 C18 H18 107.6 . . ?
C16 C18 C181 108.35(18) . . ?
C16 C18 C182 114.9(2) . . ?
C181 C18 H18 107.6 . . ?
C182 C18 H18 107.6 . . ?
C182 C18 C181 110.4(2) . . ?
F2 C4 S1 110.74(17) . . ?
F3 C4 S1 112.20(18) . . ?
F3 C4 F2 106.7(2) . . ?
F3 C4 F1 109.3(2) . . ?
F1 C4 S1 111.52(17) . . ?
F1 C4 F2 106.0(2) . . ?
C28 C282 H28A 109.5 . . ?
C28 C282 H28B 109.5 . . ?
C28 C282 H28C 109.5 . . ?
H28A C282 H28B 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
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 . . ?
C28 C281 H28D 109.5 . . ?
C28 C281 H28E 109.5 . . ?
C28 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C12 C17 H17 108.5 . . ?
C12 C17 C171 112.5(2) . . ?
C12 C17 C172 109.46(19) . . ?
C171 C17 H17 108.5 . . ?
C171 C17 C172 109.4(2) . . ?
C172 C17 H17 108.5 . . ?
C22 C27 H27 108.1 . . ?
C22 C27 C271 111.2(2) . . ?
C22 C27 C272 111.0(2) . . ?
C271 C27 H27 108.1 . . ?
C271 C27 C272 110.3(2) . . ?
C272 C27 H27 108.1 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 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 . . ?
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 . . ?
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 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
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 . . ?
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 . . ?
C36 C38A H38A 110.7 . . ?
C81A C38A C36 113.7(4) . . ?
C81A C38A H38A 110.7 . . ?
C81A C38A C82A 107.7(5) . . ?
C82A C38A C36 102.9(5) . . ?
C82A C38A H38A 110.7 . . ?
C38A C81A H81A 109.5 . . ?
C38A C81A H81B 109.5 . . ?
C38A C81A H81C 109.5 . . ?
H81A C81A H81B 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
O1 C82A C38A 110.3(5) . . ?
O1 C82A H82A 109.6 . . ?
O1 C82A H82B 109.6 . . ?
C38A C82A H82A 109.6 . . ?
C38A C82A H82B 109.6 . . ?
H82A C82A H82B 108.1 . . ?
C36 C38B H38B 106.5 . . ?
C81B C38B C36 111.2(5) . . ?
C81B C38B H38B 106.5 . . ?
C81B C38B C82B 114.5(6) . . ?
C82B C38B C36 111.2(6) . . ?
C82B C38B H38B 106.5 . . ?
C38B C81B H81D 109.5 . . ?
C38B C81B H81E 109.5 . . ?
C38B C81B H81F 109.5 . . ?
H81D C81B H81E 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
O1 C82B H82C 110.6 . . ?
O1 C82B H82D 110.6 . . ?
C38B C82B O1 105.8(6) . . ?
C38B C82B H82C 110.6 . . ?
C38B C82B H82D 110.6 . . ?
H82C C82B H82D 108.7 . . ?

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
P1 O1 C82A C38A 15.9(8) . . . . ?
P1 O1 C82B C38B 34.4(9) . . . . ?
P1 C21 C26 C28 15.7(3) . . . . ?
P1 C21 C26 C25 -166.87(17) . . . . ?
P1 C21 C22 C27 -12.4(3) . . . . ?
P1 C21 C22 C23 168.88(19) . . . . ?
P1 C31 C32 C33 -179.33(15) . . . . ?
P1 C31 C32 C37 0.7(3) . . . . ?
P1 C31 C36 C35 179.29(18) . . . . ?
P1 C31 C36 C38A -13.3(4) . . . . ?
P1 C31 C36 C38B 13.8(4) . . . . ?
P1 C11 C12 C13 155.45(16) . . . . ?
P1 C11 C12 C17 -28.4(3) . . . . ?
O1 P1 C21 C26 132.47(18) . . . . ?
O1 P1 C21 C22 -40.50(18) . . . . ?
O1 P1 C31 C32 144.47(17) . . . . ?
O1 P1 C31 C36 -34.02(17) . . . . ?
O1 P1 C11 C16 133.34(16) . . . . ?
O1 P1 C11 C12 -31.55(17) . . . . ?
O4 S1 C4 F2 58.03(19) . . . . ?
O4 S1 C4 F3 177.16(19) . . . . ?
O4 S1 C4 F1 -59.8(2) . . . . ?
O2 S1 C4 F2 -62.26(19) . . . . ?
O2 S1 C4 F3 56.9(2) . . . . ?
O2 S1 C4 F1 179.90(18) . . . . ?
O3 S1 C4 F2 177.71(17) . . . . ?
O3 S1 C4 F3 -63.2(2) . . . . ?
O3 S1 C4 F1 59.9(2) . . . . ?
C16 C11 C12 C13 -9.2(3) . . . . ?
C16 C11 C12 C17 166.9(2) . . . . ?
C16 C15 C14 C13 -5.4(3) . . . . ?
C21 P1 O1 C82A -86.9(5) . . . . ?
C21 P1 O1 C82B -110.0(5) . . . . ?
C21 P1 C31 C32 -102.65(18) . . . . ?
C21 P1 C31 C36 78.85(18) . . . . ?
C21 P1 C11 C16 22.65(19) . . . . ?
C21 P1 C11 C12 -142.24(16) . . . . ?
C21 C26 C28 C282 -112.4(2) . . . . ?
C21 C26 C28 C281 124.0(2) . . . . ?
C21 C26 C25 C24 -2.4(3) . . . . ?
C21 C22 C27 C271 -119.5(3) . . . . ?
C21 C22 C27 C272 117.3(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C31 P1 O1 C82A 33.4(5) . . . . ?
C31 P1 O1 C82B 10.2(5) . . . . ?
C31 P1 C21 C26 20.8(2) . . . . ?
C31 P1 C21 C22 -152.14(16) . . . . ?
C31 P1 C11 C16 -114.27(17) . . . . ?
C31 P1 C11 C12 80.85(18) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C37 C371 128.1(2) . . . . ?
C31 C32 C37 C372 -110.1(2) . . . . ?
C31 C36 C35 C34 -0.4(4) . . . . ?
C31 C36 C38A C81A -177.8(4) . . . . ?
C31 C36 C38A C82A 65.9(5) . . . . ?
C31 C36 C38B C81B -92.9(5) . . . . ?
C31 C36 C38B C82B 35.9(7) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C32 C31 C36 C38A 168.1(3) . . . . ?
C32 C31 C36 C38B -164.8(4) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C13 C12 C17 C171 -66.1(3) . . . . ?
C13 C12 C17 C172 55.7(3) . . . . ?
C11 P1 O1 C82A 158.4(4) . . . . ?
C11 P1 O1 C82B 135.2(5) . . . . ?
C11 P1 C21 C26 -118.57(18) . . . . ?
C11 P1 C21 C22 68.46(18) . . . . ?
C11 P1 C31 C32 32.4(2) . . . . ?
C11 P1 C31 C36 -146.12(15) . . . . ?
C11 C16 C15 C14 -2.8(3) . . . . ?
C11 C16 C18 C181 109.8(2) . . . . ?
C11 C16 C18 C182 -126.2(2) . . . . ?
C11 C12 C17 C171 117.8(2) . . . . ?
C11 C12 C17 C172 -120.4(2) . . . . ?
C15 C16 C11 P1 -154.19(16) . . . . ?
C15 C16 C11 C12 10.2(3) . . . . ?
C15 C16 C18 C181 -61.5(3) . . . . ?
C15 C16 C18 C182 62.5(3) . . . . ?
C12 C13 C14 C15 6.4(3) . . . . ?
C33 C32 C37 C371 -51.9(3) . . . . ?
C33 C32 C37 C372 69.9(3) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C26 C21 C22 C27 174.5(2) . . . . ?
C26 C21 C22 C23 -4.2(3) . . . . ?
C26 C25 C24 C23 -2.4(4) . . . . ?
C14 C13 C12 C11 0.8(3) . . . . ?
C14 C13 C12 C17 -175.6(2) . . . . ?
C36 C31 C32 C33 -0.9(3) . . . . ?
C36 C31 C32 C37 179.1(2) . . . . ?
C36 C38A C82A O1 -66.5(6) . . . . ?
C36 C38B C82B O1 -56.2(8) . . . . ?
C37 C32 C33 C34 -179.1(2) . . . . ?
C22 C21 C26 C28 -171.8(2) . . . . ?
C22 C21 C26 C25 5.7(3) . . . . ?
C35 C36 C38A C81A -10.7(7) . . . . ?
C35 C36 C38A C82A -127.0(4) . . . . ?
C35 C36 C38B C81B 100.8(5) . . . . ?
C35 C36 C38B C82B -130.3(5) . . . . ?
C28 C26 C25 C24 175.3(2) . . . . ?
C18 C16 C11 P1 34.5(3) . . . . ?
C18 C16 C11 C12 -161.1(2) . . . . ?
C18 C16 C15 C14 169.0(2) . . . . ?
C25 C26 C28 C282 70.2(3) . . . . ?
C25 C26 C28 C281 -53.5(3) . . . . ?
C25 C24 C23 C22 3.9(4) . . . . ?
C27 C22 C23 C24 -179.5(3) . . . . ?
C23 C22 C27 C271 59.3(3) . . . . ?
C23 C22 C27 C272 -63.9(3) . . . . ?
C38A C36 C35 C34 -167.2(4) . . . . ?
C81A C38A C82A O1 173.0(6) . . . . ?
C38B C36 C35 C34 166.9(3) . . . . ?
C81B C38B C82B O1 70.8(8) . . . . ?

_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 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_2b_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 2250579'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_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         '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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H52 S1 O4 F3 As1'
_chemical_oxdiff_usercomment     'AG0006 Dipp3AsOH CF3SO3'
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'

_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                   10.06410(10)
_cell_length_b                   17.7940(3)
_cell_length_c                   23.5660(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6020(10)
_cell_angle_gamma                90
_cell_volume                     4172.74(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19117
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6130
_cell_measurement_theta_min      3.1140
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.439
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0261
0 -1 -1 0.0277
0 1 0 0.0284
0 -1 1 0.0240
0 1 -1 0.0275
-1 2 2 0.0760
1 -2 0 0.0902
1 -1 -2 0.1048
-1 2 0 0.0790
-1 1 2 0.0929
-2 -1 0 0.1042
2 1 0 0.1142
2 1 -2 0.1216
-2 -1 2 0.1069
-2 -1 -2 0.0926
0 1 2 0.0239
0 0 -1 0.0371
-2 1 0 0.1002

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
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
-0.0000 1.0000 1.0000 -0.0141 -0.0949 0.0514
0.0000 -1.0000 -1.0000 0.0141 0.0949 -0.0514
-0.0000 1.0000 -0.0000 0.0101 -0.0854 -0.0093
-0.0000 -1.0000 1.0000 -0.0344 0.0759 0.0701
0.0000 1.0000 -1.0000 0.0344 -0.0759 -0.0701
-1.0000 2.0000 2.0000 0.1215 -0.1762 0.1396
1.0000 -2.0000 -0.0000 -0.1700 0.1572 -0.0180
1.0000 -1.0000 -2.0000 -0.1114 0.0908 -0.1489
-1.0000 2.0000 0.0000 0.1700 -0.1572 0.0180
-1.0000 1.0000 2.0000 0.1114 -0.0908 0.1489
-2.0000 -1.0000 0.0000 0.2895 0.1128 0.0828
2.0000 1.0000 -0.0000 -0.2895 -0.1128 -0.0828
2.0000 1.0000 -2.0000 -0.2410 -0.0938 -0.2043
-2.0000 -1.0000 2.0000 0.2410 0.0938 0.2043
-2.0000 -1.0000 -2.0000 0.3380 0.1318 -0.0388
-0.0000 1.0000 2.0000 -0.0384 -0.1044 0.1122
0.0000 -0.0000 -1.0000 0.0243 0.0095 -0.0608
-2.0000 1.0000 0.0000 0.3098 -0.0581 0.0641

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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    -42.00 -13.00   0.50    1.39    --  -84.25  38.00-180.00   58
  2  ω    -42.00 -14.00   0.50    1.39    --  -84.25  38.00 -90.00   56
  3  ω    -59.00 -13.00   0.50    1.39    --  -84.25  57.00  60.00   92
  4  ω    -41.00 -14.00   0.50    1.39    --  -84.25  38.00 150.00   54
  5  ω     59.00  84.00   0.50    0.35    --   49.41-154.00  76.00   50
  6  ω     79.00 105.00   0.50    1.39    --  105.75-125.00 150.00   52
  7  ω     35.00  61.00   0.50    1.39    --  105.75-125.00 150.00   52
  8  ω     49.00  77.00   0.50    1.39    --  105.75-154.00  76.00   56
  9  ω     86.00 131.00   0.50    1.39    --  105.75-154.00  76.00   90
 10  ω     84.00 109.00   0.50    1.39    --  105.75-122.00-124.00   50
 11  ω     48.00 102.00   0.50    1.39    --  105.75 -99.00 -90.00  108
 12  ω     53.00  79.00   0.50    1.39    --  105.75-125.00 -90.00   52
 13  ω     38.00  63.00   0.50    0.35    --   49.41-122.00-124.00   50
 14  ω     35.00  64.00   0.50    1.39    --  105.75 -57.00-120.00   58
 15  ω     39.00  66.00   0.50    1.39    --  105.75 -57.00 -60.00   54
 16  ω     41.00  66.00   0.50    1.39    --  105.75 -57.00   0.00   50
 17  ω     34.00  59.00   0.50    1.39    --  105.75 -57.00  30.00   50
 18  ω     37.00  62.00   0.50    1.39    --  105.75 -57.00  60.00   50
 19  ω     34.00  66.00   0.50    1.39    --  105.75 -57.00 120.00   64
 20  ω   -119.00 -83.00   0.50    0.35    --  -49.41 -57.00 -90.00   72
 21  ω   -121.00 -84.00   0.50    0.35    --  -49.41 -57.00 -30.00   74
 22  ω   -119.00 -84.00   0.50    0.35    --  -49.41 -57.00  60.00   70
 23  ω    -87.00 -62.00   0.50    0.35    --  -49.41-154.00  76.00   50
 24  ω   -120.00 -88.00   0.50    0.35    --  -49.41-125.00 -90.00   64
 25  ω   -121.00 -91.00   0.50    0.35    --  -49.41-122.00-124.00   60
 26  ω   -116.00 -86.00   0.50    1.39    --  -84.25-122.00-124.00   60
 27  ω    -72.00 -47.00   0.50    1.39    --  -84.25 122.00 -42.00   50
 28  ω    -91.00 -66.00   0.50    1.39    --  -84.25 154.00 116.00   50
 29  ω   -105.00 -35.00   0.50    0.35    --  -49.41 154.00 116.00  140
 30  ω    108.00 133.00   0.50    1.39    --  105.75  38.00 120.00   50
 31  ω    150.00 176.00   0.50    1.39    --  105.75  38.00 120.00   52
 32  ω     86.00 121.00   0.50    0.35    --   49.41  57.00   0.00   70
 33  ω    109.00 134.00   0.50    1.39    --  105.75  19.00-120.00   50
 34  ω    144.00 177.00   0.50    1.39    --  105.75  19.00-120.00   66
 35  ω     97.00 175.00   0.50    1.39    --  105.75 122.00 -42.00  156
 36  ω    100.00 178.00   0.50    1.39    --  105.75 125.00  60.00  156
 37  ω     95.00 120.00   0.50    1.39    --  105.75 154.00 116.00   50
;
_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      -0.1498248000
_diffrn_orient_matrix_UB_12      0.0101060000
_diffrn_orient_matrix_UB_13      -0.0242513000
_diffrn_orient_matrix_UB_21      -0.0136746000
_diffrn_orient_matrix_UB_22      -0.0854334000
_diffrn_orient_matrix_UB_23      -0.0095000000
_diffrn_orient_matrix_UB_31      -0.0367179000
_diffrn_orient_matrix_UB_32      -0.0093413000
_diffrn_orient_matrix_UB_33      0.0607832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6837
_reflns_number_total             7436
_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       '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)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.198
_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)+(0.0076P)²+11.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_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
 C4A-Cl1A \\sim C4B-Cl1B
 with sigma of 0.01
 C4A-Cl2A \\sim C4B-Cl2B
 with sigma of 0.01
 C4A-Cl3A \\sim C4B-Cl3B
 with sigma of 0.01
 C4A-Cl1A \\sim C4A-Cl2A
 with sigma of 0.01
 C4A-Cl1A \\sim C4A-Cl3A
 with sigma of 0.01
 Cl1A-Cl2A \\sim Cl1B-Cl2B
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl2B-Cl3B
 with sigma of 0.02
 Cl3A-Cl1A \\sim Cl3B-Cl1B
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1A-Cl3A
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl1A-Cl2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4A \\sim C4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl1A \\sim Cl2A \\sim Cl3A \\sim Cl1B \\sim Cl2B \\sim Cl3B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 C4A, Cl1A, Cl2A, Cl3A, C4B, Cl1B, Cl2B, Cl3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C4B)=Sof(H4B)=Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=1-FVAR(1)
 Sof(C4A)=Sof(H4A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C27(H27), C38(H38), C37(H37), C28(H28), C4A(H4A), C4B(H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C25(H25), C24(H24), C23(H23), C33(H33),
 C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C272(H27A,H27B,H27C), C171(H17A,H17B,H17C), C172(H17D,H17E,H17F), C182(H18A,
 H18B,H18C), C181(H18D,H18E,H18F), C271(H27D,H27E,H27F), C281(H28A,H28B,H28C),
 C371(H37A,H37B,H37C), C372(H37D,H37E,H37F), C282(H28D,H28E,H28F), C382(H38A,
 H38B,H38C), C381(H38D,H38E,H38F)
;
_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 0.66562(3) 0.25318(2) 0.58824(2) 0.02288(11) Uani 1 1 d . . . . .
S1 S 0.68726(8) 0.16618(5) 0.38088(4) 0.02761(19) Uani 1 1 d . . . . .
F2 F 0.9400(2) 0.14031(14) 0.37154(10) 0.0476(6) Uani 1 1 d . . . . .
O1 O 0.7217(2) 0.28818(14) 0.52659(11) 0.0308(5) Uani 1 1 d D . . . .
O4 O 0.6899(3) 0.22134(14) 0.33670(11) 0.0374(6) Uani 1 1 d . . . . .
F1 F 0.7988(3) 0.06952(15) 0.31857(12) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.5710(3) 0.11906(15) 0.37435(13) 0.0419(7) Uani 1 1 d . . . . .
O3 O 0.7294(3) 0.19375(19) 0.43832(11) 0.0491(8) Uani 1 1 d . . . . .
F3 F 0.8426(3) 0.05041(15) 0.40984(13) 0.0649(8) Uani 1 1 d . . . . .
C11 C 0.4783(3) 0.29007(19) 0.57931(14) 0.0259(7) Uani 1 1 d . . . . .
C16 C 0.4287(4) 0.32191(19) 0.62700(15) 0.0295(8) Uani 1 1 d . . . . .
C17 C 0.4385(3) 0.2544(2) 0.47037(14) 0.0269(7) Uani 1 1 d . . . . .
H17 H 0.516071 0.219910 0.482354 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4048(3) 0.29416(19) 0.52329(14) 0.0269(7) Uani 1 1 d . . . . .
C21 C 0.7207(3) 0.14848(19) 0.58731(15) 0.0283(7) Uani 1 1 d . . . . .
C18 C 0.4872(4) 0.3092(2) 0.68934(15) 0.0353(8) Uani 1 1 d . . . . .
H18 H 0.567299 0.275689 0.690322 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7799(4) 0.3064(2) 0.64859(16) 0.0341(8) Uani 1 1 d . . . . .
C272 C 1.0840(4) 0.1851(2) 0.62386(19) 0.0457(10) Uani 1 1 d . . . . .
H27A H 1.053901 0.195910 0.660684 0.069 Uiso 1 1 calc R U . . .
H27B H 1.154572 0.220806 0.617605 0.069 Uiso 1 1 calc R U . . .
H27C H 1.119641 0.133824 0.624345 0.069 Uiso 1 1 calc R U . . .
C27 C 0.9648(3) 0.1927(2) 0.57517(17) 0.0349(8) Uani 1 1 d . . . . .
H27 H 0.924502 0.243661 0.577971 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2884(4) 0.3379(2) 0.51600(16) 0.0346(8) Uani 1 1 d . . . . .
H13 H 0.238338 0.342817 0.478674 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8559(3) 0.1345(2) 0.57976(16) 0.0321(8) Uani 1 1 d . . . . .
C171 C 0.4795(4) 0.3113(2) 0.42683(15) 0.0348(8) Uani 1 1 d . . . . .
H17A H 0.402674 0.343581 0.412802 0.052 Uiso 1 1 calc R U . . .
H17B H 0.507934 0.284223 0.394480 0.052 Uiso 1 1 calc R U . . .
H17C H 0.553935 0.342276 0.445510 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6314(4) 0.0894(2) 0.59476(17) 0.0351(8) Uani 1 1 d . . . . .
C14 C 0.2439(4) 0.3742(2) 0.56107(18) 0.0418(9) Uani 1 1 d . . . . .
H14 H 0.166960 0.405729 0.554475 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3115(4) 0.3646(2) 0.61587(17) 0.0380(9) Uani 1 1 d . . . . .
H15 H 0.277302 0.387821 0.647011 0.046 Uiso 1 1 calc R U . . .
C00S C 0.8244(4) 0.1030(2) 0.36981(18) 0.0395(9) Uani 1 1 d . . . . .
C32 C 0.8167(4) 0.3808(2) 0.63709(18) 0.0405(9) Uani 1 1 d . . . . .
C36 C 0.8323(4) 0.2674(2) 0.70057(16) 0.0414(10) Uani 1 1 d . . . . .
C172 C 0.3196(4) 0.2073(2) 0.44059(17) 0.0373(9) Uani 1 1 d . . . . .
H17D H 0.288611 0.173250 0.468565 0.056 Uiso 1 1 calc R U . . .
H17E H 0.348585 0.177892 0.409483 0.056 Uiso 1 1 calc R U . . .
H17F H 0.246005 0.240817 0.424794 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6776(4) 0.0164(2) 0.5935(2) 0.0432(10) Uani 1 1 d . . . . .
H25 H 0.619765 -0.024040 0.599478 0.052 Uiso 1 1 calc R U . . .
C182 C 0.3837(4) 0.2681(2) 0.71988(17) 0.0432(10) Uani 1 1 d . . . . .
H18A H 0.424820 0.255077 0.758999 0.065 Uiso 1 1 calc R U . . .
H18B H 0.354296 0.222160 0.698754 0.065 Uiso 1 1 calc R U . . .
H18C H 0.306137 0.300924 0.721390 0.065 Uiso 1 1 calc R U . . .
C38 C 0.7797(5) 0.1949(3) 0.72139(17) 0.0487(11) Uani 1 1 d . . . . .
H38 H 0.701353 0.178649 0.692822 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8074(4) 0.0015(2) 0.5835(2) 0.0456(10) Uani 1 1 d . . . . .
H24 H 0.836790 -0.048976 0.581253 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8938(4) 0.0600(2) 0.57699(19) 0.0442(10) Uani 1 1 d . . . . .
H23 H 0.982455 0.048786 0.570339 0.053 Uiso 1 1 calc R U . . .
C181 C 0.5331(5) 0.3813(3) 0.72083(19) 0.0511(11) Uani 1 1 d . . . . .
H18D H 0.459713 0.417980 0.715659 0.077 Uiso 1 1 calc R U . . .
H18E H 0.610669 0.401767 0.705337 0.077 Uiso 1 1 calc R U . . .
H18F H 0.558649 0.370597 0.761806 0.077 Uiso 1 1 calc R U . . .
C271 C 1.0180(4) 0.1877(3) 0.5173(2) 0.0525(12) Uani 1 1 d . . . . .
H27D H 1.089466 0.224876 0.516402 0.079 Uiso 1 1 calc R U . . .
H27E H 0.944588 0.197728 0.485960 0.079 Uiso 1 1 calc R U . . .
H27F H 1.053916 0.137185 0.512707 0.079 Uiso 1 1 calc R U . . .
C37 C 0.7507(4) 0.4282(2) 0.5868(2) 0.0443(10) Uani 1 1 d . . . . .
H37 H 0.675631 0.398363 0.565018 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4856(4) 0.1007(2) 0.6033(2) 0.0468(11) Uani 1 1 d . . . . .
H28 H 0.466761 0.155933 0.602570 0.056 Uiso 1 1 calc R U . . .
C281 C 0.3914(4) 0.0640(3) 0.5538(2) 0.0553(12) Uani 1 1 d . . . . .
H28A H 0.401299 0.009211 0.556207 0.083 Uiso 1 1 calc R U . . .
H28B H 0.414612 0.081519 0.517069 0.083 Uiso 1 1 calc R U . . .
H28C H 0.298230 0.077662 0.556411 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9188(5) 0.4134(3) 0.6759(2) 0.0594(13) Uani 1 1 d . . . . .
H33 H 0.947541 0.463045 0.669352 0.071 Uiso 1 1 calc R U . . .
C371 C 0.8527(5) 0.4468(3) 0.5459(2) 0.0574(13) Uani 1 1 d . . . . .
H37A H 0.809924 0.479264 0.514895 0.086 Uiso 1 1 calc R U . . .
H37B H 0.882463 0.400125 0.529660 0.086 Uiso 1 1 calc R U . . .
H37C H 0.930347 0.472725 0.567326 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9783(5) 0.3748(3) 0.7235(2) 0.0691(16) Uani 1 1 d . . . . .
H34 H 1.051137 0.397181 0.748010 0.083 Uiso 1 1 calc R U . . .
C372 C 0.6921(6) 0.5005(2) 0.6077(2) 0.0629(14) Uani 1 1 d . . . . .
H37D H 0.764820 0.531486 0.627846 0.094 Uiso 1 1 calc R U . . .
H37E H 0.628306 0.488137 0.633869 0.094 Uiso 1 1 calc R U . . .
H37F H 0.645604 0.528446 0.574709 0.094 Uiso 1 1 calc R U . . .
C282 C 0.4597(5) 0.0696(3) 0.6614(2) 0.0573(13) Uani 1 1 d . . . . .
H28D H 0.365826 0.078787 0.665987 0.086 Uiso 1 1 calc R U . . .
H28E H 0.519121 0.094792 0.692378 0.086 Uiso 1 1 calc R U . . .
H28F H 0.477485 0.015471 0.662974 0.086 Uiso 1 1 calc R U . . .
C382 C 0.7293(6) 0.2077(3) 0.77965(19) 0.0707(16) Uani 1 1 d . . . . .
H38A H 0.806032 0.218231 0.809362 0.106 Uiso 1 1 calc R U . . .
H38B H 0.682818 0.162446 0.790071 0.106 Uiso 1 1 calc R U . . .
H38C H 0.667108 0.250357 0.776365 0.106 Uiso 1 1 calc R U . . .
C381 C 0.8810(6) 0.1300(3) 0.7295(2) 0.0669(15) Uani 1 1 d . . . . .
H38D H 0.904615 0.115481 0.692104 0.100 Uiso 1 1 calc R U . . .
H38E H 0.841060 0.086965 0.746592 0.100 Uiso 1 1 calc R U . . .
H38F H 0.962174 0.146132 0.754817 0.100 Uiso 1 1 calc R U . . .
C35 C 0.9348(5) 0.3049(3) 0.7363(2) 0.0620(13) Uani 1 1 d . . . . .
H35 H 0.975526 0.280993 0.770586 0.074 Uiso 1 1 calc R U . . .
H1 H 0.720(5) 0.255(2) 0.5007(15) 0.049(13) Uiso 1 1 d D . . . .
C4A C 0.8076(6) 0.3803(4) 0.3492(2) 0.065(2) Uani 0.718(5) 1 d D U P A 1
H4A H 0.755075 0.332651 0.341902 0.077 Uiso 0.718(5) 1 calc R U P A 1
Cl1A Cl 0.7137(3) 0.44427(13) 0.38290(12) 0.0830(9) Uani 0.718(5) 1 d D U P A 1
Cl2A Cl 0.9598(3) 0.36026(15) 0.39294(18) 0.1078(11) Uani 0.718(5) 1 d D U P A
1
Cl3A Cl 0.8352(5) 0.41789(16) 0.28360(11) 0.1051(12) Uani 0.718(5) 1 d D U P A
1
C4B C 0.8231(12) 0.3799(9) 0.3464(4) 0.069(4) Uani 0.282(5) 1 d D U P A 2
H4B H 0.775955 0.330296 0.341970 0.083 Uiso 0.282(5) 1 calc R U P A 2
Cl1B Cl 0.7926(12) 0.4211(6) 0.4103(4) 0.133(3) Uani 0.282(5) 1 d D U P A 2
Cl2B Cl 0.9950(8) 0.3645(4) 0.3493(4) 0.110(2) Uani 0.282(5) 1 d D U P A 2
Cl3B Cl 0.7612(9) 0.4363(5) 0.2879(4) 0.120(2) Uani 0.282(5) 1 d D 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
As1 O1 1.750(2) . ?
As1 C11 1.978(3) . ?
As1 C21 1.945(3) . ?
As1 C31 1.938(4) . ?
S1 O4 1.434(3) . ?
S1 O2 1.429(3) . ?
S1 O3 1.443(3) . ?
S1 C00S 1.828(4) . ?
F2 C00S 1.335(4) . ?
O1 H1 0.845(19) . ?
F1 C00S 1.337(5) . ?
F3 C00S 1.322(5) . ?
C11 C16 1.414(5) . ?
C11 C12 1.415(5) . ?
C16 C18 1.516(5) . ?
C16 C15 1.395(5) . ?
C17 H17 1.0000 . ?
C17 C12 1.516(5) . ?
C17 C171 1.541(5) . ?
C17 C172 1.541(5) . ?
C12 C13 1.396(5) . ?
C21 C22 1.420(5) . ?
C21 C26 1.412(5) . ?
C18 H18 1.0000 . ?
C18 C182 1.536(5) . ?
C18 C181 1.519(6) . ?
C31 C32 1.412(6) . ?
C31 C36 1.438(5) . ?
C272 H27A 0.9800 . ?
C272 H27B 0.9800 . ?
C272 H27C 0.9800 . ?
C272 C27 1.537(5) . ?
C27 H27 1.0000 . ?
C27 C22 1.523(5) . ?
C27 C271 1.541(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(5) . ?
C22 C23 1.383(5) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C26 C25 1.380(5) . ?
C26 C28 1.524(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C32 C37 1.523(6) . ?
C32 C33 1.395(6) . ?
C36 C38 1.504(6) . ?
C36 C35 1.400(6) . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.386(6) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C382 1.550(6) . ?
C38 C381 1.533(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C37 H37 1.0000 . ?
C37 C371 1.545(6) . ?
C37 C372 1.528(6) . ?
C28 H28 1.0000 . ?
C28 C281 1.535(7) . ?
C28 C282 1.535(6) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.373(8) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.368(8) . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C382 H38A 0.9800 . ?
C382 H38B 0.9800 . ?
C382 H38C 0.9800 . ?
C381 H38D 0.9800 . ?
C381 H38E 0.9800 . ?
C381 H38F 0.9800 . ?
C35 H35 0.9500 . ?
C4A H4A 1.0000 . ?
C4A Cl1A 1.745(5) . ?
C4A Cl2A 1.750(6) . ?
C4A Cl3A 1.745(5) . ?
C4B H4B 1.0000 . ?
C4B Cl1B 1.744(8) . ?
C4B Cl2B 1.743(8) . ?
C4B Cl3B 1.744(8) . ?

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 C11 102.38(12) . . ?
O1 As1 C21 101.75(13) . . ?
O1 As1 C31 101.85(15) . . ?
C21 As1 C11 125.84(14) . . ?
C31 As1 C11 111.58(15) . . ?
C31 As1 C21 109.73(15) . . ?
O4 S1 O3 114.44(18) . . ?
O4 S1 C00S 102.75(17) . . ?
O2 S1 O4 115.31(16) . . ?
O2 S1 O3 114.95(18) . . ?
O2 S1 C00S 104.29(17) . . ?
O3 S1 C00S 102.74(18) . . ?
As1 O1 H1 112(3) . . ?
C16 C11 As1 119.5(2) . . ?
C16 C11 C12 121.6(3) . . ?
C12 C11 As1 118.2(2) . . ?
C11 C16 C18 125.3(3) . . ?
C15 C16 C11 117.2(3) . . ?
C15 C16 C18 117.3(3) . . ?
C12 C17 H17 108.4 . . ?
C12 C17 C171 110.9(3) . . ?
C12 C17 C172 112.0(3) . . ?
C171 C17 H17 108.4 . . ?
C172 C17 H17 108.4 . . ?
C172 C17 C171 108.7(3) . . ?
C11 C12 C17 126.4(3) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 C17 116.5(3) . . ?
C22 C21 As1 116.7(3) . . ?
C26 C21 As1 121.6(3) . . ?
C26 C21 C22 121.7(3) . . ?
C16 C18 H18 107.8 . . ?
C16 C18 C182 109.5(3) . . ?
C16 C18 C181 113.1(3) . . ?
C182 C18 H18 107.8 . . ?
C181 C18 H18 107.8 . . ?
C181 C18 C182 110.5(3) . . ?
C32 C31 As1 117.5(3) . . ?
C32 C31 C36 122.9(3) . . ?
C36 C31 As1 119.4(3) . . ?
H27A C272 H27B 109.5 . . ?
H27A C272 H27C 109.5 . . ?
H27B C272 H27C 109.5 . . ?
C27 C272 H27A 109.5 . . ?
C27 C272 H27B 109.5 . . ?
C27 C272 H27C 109.5 . . ?
C272 C27 H27 108.0 . . ?
C272 C27 C271 108.6(3) . . ?
C22 C27 C272 112.2(3) . . ?
C22 C27 H27 108.0 . . ?
C22 C27 C271 111.9(3) . . ?
C271 C27 H27 108.0 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C21 C22 C27 127.1(3) . . ?
C23 C22 C21 116.7(3) . . ?
C23 C22 C27 116.2(3) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C21 C26 C28 124.1(3) . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C28 117.5(3) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
F2 C00S S1 111.3(3) . . ?
F2 C00S F1 107.4(3) . . ?
F1 C00S S1 110.8(3) . . ?
F3 C00S S1 111.2(3) . . ?
F3 C00S F2 107.6(3) . . ?
F3 C00S F1 108.5(3) . . ?
C31 C32 C37 124.9(3) . . ?
C33 C32 C31 116.8(4) . . ?
C33 C32 C37 118.3(4) . . ?
C31 C36 C38 126.2(3) . . ?
C35 C36 C31 115.2(4) . . ?
C35 C36 C38 118.4(4) . . ?
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 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C18 C182 H18A 109.5 . . ?
C18 C182 H18B 109.5 . . ?
C18 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C36 C38 H38 108.0 . . ?
C36 C38 C382 109.9(4) . . ?
C36 C38 C381 115.2(4) . . ?
C382 C38 H38 108.0 . . ?
C381 C38 H38 108.0 . . ?
C381 C38 C382 107.5(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23 118.8 . . ?
C18 C181 H18D 109.5 . . ?
C18 C181 H18E 109.5 . . ?
C18 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C27 C271 H27D 109.5 . . ?
C27 C271 H27E 109.5 . . ?
C27 C271 H27F 109.5 . . ?
H27D C271 H27E 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
C32 C37 H37 108.3 . . ?
C32 C37 C371 110.5(4) . . ?
C32 C37 C372 111.1(4) . . ?
C371 C37 H37 108.3 . . ?
C372 C37 H37 108.3 . . ?
C372 C37 C371 110.1(4) . . ?
C26 C28 H28 108.2 . . ?
C26 C28 C281 109.9(4) . . ?
C26 C28 C282 111.4(4) . . ?
C281 C28 H28 108.2 . . ?
C281 C28 C282 110.9(3) . . ?
C282 C28 H28 108.2 . . ?
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 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
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 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 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 . . ?
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 . . ?
C38 C382 H38A 109.5 . . ?
C38 C382 H38B 109.5 . . ?
C38 C382 H38C 109.5 . . ?
H38A C382 H38B 109.5 . . ?
H38A C382 H38C 109.5 . . ?
H38B C382 H38C 109.5 . . ?
C38 C381 H38D 109.5 . . ?
C38 C381 H38E 109.5 . . ?
C38 C381 H38F 109.5 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 109.5 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.2(5) . . ?
C34 C35 H35 118.9 . . ?
Cl1A C4A H4A 108.8 . . ?
Cl1A C4A Cl2A 110.5(4) . . ?
Cl2A C4A H4A 108.8 . . ?
Cl3A C4A H4A 108.8 . . ?
Cl3A C4A Cl1A 108.8(4) . . ?
Cl3A C4A Cl2A 111.0(4) . . ?
Cl1B C4B H4B 108.6 . . ?
Cl2B C4B H4B 108.6 . . ?
Cl2B C4B Cl1B 109.5(7) . . ?
Cl2B C4B Cl3B 111.0(8) . . ?
Cl3B C4B H4B 108.6 . . ?
Cl3B C4B Cl1B 110.7(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 C11 C16 C18 -20.9(5) . . . . ?
As1 C11 C16 C15 163.4(3) . . . . ?
As1 C11 C12 C17 17.8(5) . . . . ?
As1 C11 C12 C13 -163.5(3) . . . . ?
As1 C21 C22 C27 3.2(5) . . . . ?
As1 C21 C22 C23 -177.7(3) . . . . ?
As1 C21 C26 C25 179.9(3) . . . . ?
As1 C21 C26 C28 0.9(5) . . . . ?
As1 C31 C32 C37 13.9(5) . . . . ?
As1 C31 C32 C33 -167.9(3) . . . . ?
As1 C31 C36 C38 -18.0(5) . . . . ?
As1 C31 C36 C35 167.3(3) . . . . ?
O4 S1 C00S F2 55.9(3) . . . . ?
O4 S1 C00S F1 -63.4(3) . . . . ?
O4 S1 C00S F3 175.8(3) . . . . ?
O2 S1 C00S F2 176.6(3) . . . . ?
O2 S1 C00S F1 57.2(3) . . . . ?
O2 S1 C00S F3 -63.5(3) . . . . ?
O3 S1 C00S F2 -63.2(3) . . . . ?
O3 S1 C00S F1 177.5(3) . . . . ?
O3 S1 C00S F3 56.8(3) . . . . ?
C11 C16 C18 C182 -115.7(4) . . . . ?
C11 C16 C18 C181 120.6(4) . . . . ?
C11 C16 C15 C14 1.7(6) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C16 C11 C12 C17 -171.9(3) . . . . ?
C16 C11 C12 C13 6.8(5) . . . . ?
C17 C12 C13 C14 177.2(4) . . . . ?
C12 C11 C16 C18 168.9(3) . . . . ?
C12 C11 C16 C15 -6.8(5) . . . . ?
C12 C13 C14 C15 -3.3(6) . . . . ?
C21 C22 C23 C24 -2.6(6) . . . . ?
C21 C26 C25 C24 -1.7(6) . . . . ?
C21 C26 C28 C281 117.9(4) . . . . ?
C21 C26 C28 C282 -118.8(4) . . . . ?
C18 C16 C15 C14 -174.4(4) . . . . ?
C31 C32 C37 C371 -116.1(4) . . . . ?
C31 C32 C37 C372 121.3(4) . . . . ?
C31 C32 C33 C34 -1.1(7) . . . . ?
C31 C36 C38 C382 -118.0(4) . . . . ?
C31 C36 C38 C381 120.4(5) . . . . ?
C31 C36 C35 C34 2.3(7) . . . . ?
C272 C27 C22 C21 118.3(4) . . . . ?
C272 C27 C22 C23 -60.8(5) . . . . ?
C27 C22 C23 C24 176.6(4) . . . . ?
C13 C14 C15 C16 3.3(6) . . . . ?
C22 C21 C26 C25 -1.2(6) . . . . ?
C22 C21 C26 C28 179.8(4) . . . . ?
C171 C17 C12 C11 -112.6(4) . . . . ?
C171 C17 C12 C13 68.7(4) . . . . ?
C26 C21 C22 C27 -175.7(4) . . . . ?
C26 C21 C22 C23 3.3(6) . . . . ?
C26 C25 C24 C23 2.5(7) . . . . ?
C15 C16 C18 C182 60.0(4) . . . . ?
C15 C16 C18 C181 -63.7(5) . . . . ?
C32 C31 C36 C38 167.3(4) . . . . ?
C32 C31 C36 C35 -7.3(6) . . . . ?
C32 C33 C34 C35 -3.7(8) . . . . ?
C36 C31 C32 C37 -171.4(4) . . . . ?
C36 C31 C32 C33 6.8(6) . . . . ?
C172 C17 C12 C11 125.8(4) . . . . ?
C172 C17 C12 C13 -53.0(4) . . . . ?
C25 C26 C28 C281 -61.1(5) . . . . ?
C25 C26 C28 C282 62.2(5) . . . . ?
C25 C24 C23 C22 -0.2(7) . . . . ?
C38 C36 C35 C34 -172.8(5) . . . . ?
C271 C27 C22 C21 -119.4(4) . . . . ?
C271 C27 C22 C23 61.6(5) . . . . ?
C37 C32 C33 C34 177.2(5) . . . . ?
C28 C26 C25 C24 177.3(4) . . . . ?
C33 C32 C37 C371 65.8(5) . . . . ?
C33 C32 C37 C372 -56.8(5) . . . . ?
C33 C34 C35 C36 3.1(9) . . . . ?
C35 C36 C38 C382 56.5(5) . . . . ?
C35 C36 C38 C381 -65.1(5) . . . . ?

_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2250584'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_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         'C36 H52 As O, C6 H2 N3 O7, 0.75(C6 H12)'
_chemical_formula_sum            'C46.50 H63 As N3 O8'
_chemical_formula_weight         866.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H54 O8 As1 N3'
_chemical_oxdiff_usercomment     'Dipp3SbOH CF3SO3 JSW0564'
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'
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                   11.82030(10)
_cell_length_b                   15.2864(2)
_cell_length_c                   24.9112(2)
_cell_angle_alpha                87.8670(10)
_cell_angle_beta                 80.2660(10)
_cell_angle_gamma                88.6100(10)
_cell_volume                     4432.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42522
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0650
_cell_measurement_theta_min      2.8610
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.0685
2 2 1 0.0657
1 2 2 0.0773
0 0 1 0.0401
0 0 -1 0.0419
-1 2 0 0.0737
-1 2 2 0.0613
1 -2 2 0.0869
-1 1 -2 0.0564
-1 1 1 0.0537
2 -2 -1 0.0973
-1 0 -2 0.0740
-2 0 -1 0.0810
0 -1 0 0.0377
1 2 -2 0.0766

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
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
0.9993 0.9979 0.9978 -0.0137 -0.1636 0.0297
1.9988 1.9941 0.9951 -0.0148 -0.3251 -0.0021
0.9992 1.9992 1.9946 0.0509 -0.2295 0.1016
-0.0002 0.0017 1.0005 -0.0127 -0.0021 0.0615
0.0002 -0.0017 -1.0005 0.0127 0.0021 -0.0615
-0.9992 2.0028 -0.0083 0.2331 -0.0300 0.0631
-0.9996 2.0062 1.9927 0.2077 -0.0341 0.1861
0.9989 -1.9994 2.0092 -0.2586 0.0258 0.0598
-0.9989 0.9997 -2.0056 0.1812 0.0380 -0.0703
-0.9995 1.0048 0.9959 0.1431 0.0318 0.1141
1.9988 -2.0080 -0.9913 -0.2988 -0.0656 -0.1668
-0.9990 0.0001 -2.0019 0.1038 0.1018 -0.0807
-1.9986 0.0053 -1.0024 0.1695 0.1974 0.0230
-0.0001 -0.9997 0.0037 -0.0774 0.0638 -0.0104
0.9999 1.9924 -2.0074 0.1018 -0.2212 -0.1443

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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     74.00 106.00   0.50    0.35    --  105.75 -99.00 -90.00   64
  2  ω     53.00  79.00   0.50    0.09    --   49.66-125.00 -30.00   52
  3  ω     65.00 100.00   0.50    0.35    --  105.75-125.00   0.00   70
  4  ω     38.00  64.00   0.50    0.35    --  105.75 -99.00 -90.00   52
  5  ω     35.00 104.00   0.50    0.35    --  105.75 -99.00   0.00  138
  6  ω     68.00  94.00   0.50    0.35    --  105.75 -99.00  30.00   52
  7  ω     35.00  63.00   0.50    0.35    --  105.75 -99.00  30.00   56
  8  ω     50.00 106.00   0.50    0.35    --  105.75 -99.00  60.00  112
  9  ω     72.00 104.00   0.50    0.35    --  105.75 -99.00  90.00   64
 10  ω     34.00 106.00   0.50    0.35    --  105.75 -99.00 150.00  144
 11  ω     54.00  97.00   0.50    0.35    --  105.75 -99.00 -60.00   86
 12  ω     35.00  61.00   0.50    0.35    --  105.75 -99.00-150.00   52
 13  ω     51.00  93.00   0.50    0.35    --  105.75 -99.00-180.00   84
 14  ω     68.00 104.00   0.50    0.35    --  105.75 -99.00-150.00   72
 15  ω    -20.00  26.00   0.50    0.09    --   49.66 -16.00 -76.00   92
 16  ω     34.00  67.00   0.50    0.35    --  105.75 -57.00-180.00   66
 17  ω     81.00 106.00   0.50    0.35    --  105.75 -77.00-180.00   50
 18  ω     42.00  67.00   0.50    0.35    --  105.75 -57.00-120.00   50
 19  ω     77.00 103.00   0.50    0.35    --  105.75 -77.00  60.00   52
 20  ω     35.00  69.00   0.50    0.35    --  105.75 -77.00  60.00   68
 21  ω     35.00  63.00   0.50    0.35    --  105.75 -57.00  90.00   56
 22  ω     39.00  67.00   0.50    0.35    --  105.75 -57.00 120.00   56
 23  ω     35.00  66.00   0.50    0.35    --  105.75 -57.00  60.00   62
 24  ω     34.00  63.00   0.50    0.35    --  105.75 -57.00 -90.00   58
 25  ω     98.00 175.00   0.50    0.35    --  105.75  16.00  93.00  154
 26  ω    109.00 166.00   0.50    0.35    --  105.75  77.00 150.00  114
 27  ω     93.00 161.00   0.50    0.35    --  105.75  57.00  30.00  136
 28  ω    123.00 170.00   0.50    0.35    --  105.75  19.00 -30.00   94
 29  ω     98.00 132.00   0.50    0.35    --  105.75  38.00 -90.00   68
 30  ω    148.00 176.00   0.50    0.35    --  105.75  38.00 -90.00   56
 31  ω    100.00 175.00   0.50    0.35    --  105.75  19.00-180.00  150
 32  ω     90.00 122.00   0.50    0.09    --   49.66  57.00 -90.00   64
 33  ω     71.00 122.00   0.50    0.09    --   49.66  16.00  93.00  102
 34  ω    -62.00  21.00   0.50    0.09    --  -49.66  57.00  90.00  166
 35  ω    -39.00 -13.00   0.50    0.35    --  -84.25  38.00  60.00   52
 36  ω    -23.00  24.00   0.50    0.09    --  -49.66  16.00  93.00   94
 37  ω    -40.00 -13.00   0.50    0.35    --  -84.25  38.00 -90.00   54
 38  ω    -65.00 -12.00   0.50    0.35    --  -84.25  57.00-120.00  106
 39  ω    -30.00  22.00   0.50    0.09    --  -49.66  38.00-150.00  104
 40  ω   -107.00 -41.00   0.50    0.09    --  -49.66 -16.00 -76.00  132
 41  ω   -116.00 -84.00   0.50    0.09    --  -49.66 -57.00 -60.00   64
 42  ω   -111.00 -85.00   0.50    0.09    --  -49.66 -57.00 -30.00   52
 43  ω   -136.00-110.00   0.50    0.35    --  -84.25 -99.00  90.00   52
 44  ω   -156.00 -76.00   0.50    0.35    --  -84.25 -16.00 -76.00  160
 45  ω    -70.00 -44.00   0.50    0.09    --  -49.66 125.00-180.00   52
 46  ω    -75.00 -42.00   0.50    0.35    --  -84.25 125.00 -90.00   66
;
_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      -0.0781647000
_diffrn_orient_matrix_UB_12      0.0773560000
_diffrn_orient_matrix_UB_13      -0.0128555000
_diffrn_orient_matrix_UB_21      -0.0979582000
_diffrn_orient_matrix_UB_22      -0.0638455000
_diffrn_orient_matrix_UB_23      -0.0019747000
_diffrn_orient_matrix_UB_31      -0.0422666000
_diffrn_orient_matrix_UB_32      0.0106723000
_diffrn_orient_matrix_UB_33      0.0614189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14390
_reflns_number_total             15821
_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       '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)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         15821
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.072
_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)+(0.0347P)²+2.5076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-H11
 0.84 with sigma of 0.02
 O21-H21
 0.84 with sigma of 0.02
 C102-C103
 1.51 with sigma of 0.001
 C102-C101
 1.51 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 C101, C102, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Ternary CH refined with riding coordinates:
 C27(H27), C78(H78), C67(H67), C17(H17), C18(H18), C57(H57), C58(H58),
 C38(H38), C77(H77), C37(H37), C68(H68), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B), C102(H10A,H10B), C101(H10C,H10D), C103(H10E,H10F)
5.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C83(H83), C13(H13), C14(H14), C43(H43), C15(H15), C24(H24),
 C23(H23), C55(H55), C74(H74), C35(H35), C25(H25), C73(H73), C54(H54), C53(H53),
  C65(H65), C75(H75), C63(H63), C64(H64), C33(H33), C85(H85), C34(H34)
5.d Idealised Me refined as rotating group:
 C172(H17A,H17B,H17C), C781(H78A,H78B,H78C), C181(H18A,H18B,H18C), C782(H78D,
 H78E,H78F), C271(H27A,H27B,H27C), C572(H57A,H57B,H57C), C171(H17D,H17E,H17F),
 C272(H27D,H27E,H27F), C182(H18D,H18E,H18F), C571(H57D,H57E,H57F), C671(H67A,
 H67B,H67C), C771(H77A,H77B,H77C), C372(H37A,H37B,H37C), C581(H58A,H58B,H58C),
 C682(H68A,H68B,H68C), C582(H58D,H58E,H58F), C672(H67D,H67E,H67F), C381(H38A,
 H38B,H38C), C281(H28A,H28B,H28C), C772(H77D,H77E,H77F), C371(H37D,H37E,H37F),
 C382(H38D,H38E,H38F), C681(H68D,H68E,H68F), C282(H28D,H28E,H28F)
;
_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 0.33187(2) 0.77763(2) 0.62902(2) 0.01278(5) Uani 1 1 d . . . . .
As2 As 0.71802(2) 0.25852(2) 0.82536(2) 0.01362(5) Uani 1 1 d . . . . .
O11 O 0.26337(10) 0.84685(7) 0.58815(4) 0.0155(2) Uani 1 1 d D . . . .
O12 O 0.11925(10) 0.75452(8) 0.54390(5) 0.0189(2) Uani 1 1 d . . . . .
O21 O 0.73155(10) 0.26076(8) 0.89319(4) 0.0187(2) Uani 1 1 d D . . . .
O22 O 0.47572(10) 0.75559(8) 1.05434(5) 0.0229(3) Uani 1 1 d . . . . .
O17 O 0.06596(10) 0.97849(8) 0.44655(5) 0.0199(2) Uani 1 1 d . . . . .
O18 O 0.15777(11) 0.92302(8) 0.50810(5) 0.0272(3) Uani 1 1 d . . . . .
O16 O -0.19176(11) 0.82341(8) 0.36621(5) 0.0262(3) Uani 1 1 d . . . . .
O15 O -0.22150(11) 0.68582(8) 0.38579(5) 0.0257(3) Uani 1 1 d . . . . .
O24 O 0.36399(12) 0.85001(10) 0.91431(5) 0.0313(3) Uani 1 1 d . . . . .
O23 O 0.30885(11) 0.78273(10) 0.99216(5) 0.0319(3) Uani 1 1 d . . . . .
O25 O 0.73089(13) 0.77738(10) 0.81290(5) 0.0343(3) Uani 1 1 d . . . . .
N4 N 0.38376(13) 0.80594(10) 0.95452(6) 0.0230(3) Uani 1 1 d . . . . .
N3 N 0.08722(12) 0.91776(9) 0.47763(5) 0.0168(3) Uani 1 1 d . . . . .
N2 N -0.17848(12) 0.75613(9) 0.39310(6) 0.0188(3) Uani 1 1 d . . . . .
O13 O 0.08225(13) 0.55864(10) 0.51845(7) 0.0418(4) Uani 1 1 d . . . . .
O14 O -0.06247(16) 0.59732(10) 0.57898(6) 0.0464(4) Uani 1 1 d . . . . .
N5 N 0.77044(14) 0.76672(11) 0.85521(6) 0.0288(4) Uani 1 1 d . . . . .
C41 C 0.05018(14) 0.76119(11) 0.51064(6) 0.0163(3) Uani 1 1 d . . . . .
C42 C -0.01612(15) 0.68637(11) 0.50190(7) 0.0187(3) Uani 1 1 d . . . . .
C31 C 0.24667(15) 0.79922(11) 0.70265(6) 0.0175(3) Uani 1 1 d . . . . .
O26 O 0.87335(13) 0.75911(13) 0.85620(6) 0.0487(4) Uani 1 1 d . . . . .
N1 N 0.00294(14) 0.60758(10) 0.53568(6) 0.0259(3) Uani 1 1 d . . . . .
C27 C 0.42832(14) 0.74901(11) 0.50018(7) 0.0184(3) Uani 1 1 d . . . . .
H27 H 0.424769 0.800419 0.524125 0.022 Uiso 1 1 calc R U . . .
C21 C 0.33602(14) 0.66702(11) 0.59215(7) 0.0162(3) Uani 1 1 d . . . . .
O28 O 0.69948(16) 0.77101(15) 1.08643(7) 0.0622(6) Uani 1 1 d . . . . .
C46 C 0.02626(14) 0.83598(11) 0.47714(6) 0.0164(3) Uani 1 1 d . . . . .
C81 C 0.53752(15) 0.75816(11) 1.00827(7) 0.0194(3) Uani 1 1 d . . . . .
C71 C 0.85827(14) 0.19818(11) 0.79210(6) 0.0172(3) Uani 1 1 d . . . . .
C51 C 0.72533(14) 0.38454(11) 0.80403(6) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.70373(14) 0.71629(13) 1.05289(7) 0.0339(4) Uani 1 1 d . . . . .
C45 C -0.05065(14) 0.83436(11) 0.44089(6) 0.0167(3) Uani 1 1 d . . . . .
H45 H -0.064674 0.885727 0.420186 0.020 Uiso 1 1 calc R U . . .
C82 C 0.50260(15) 0.78080(11) 0.95655(7) 0.0196(3) Uani 1 1 d . . . . .
C83 C 0.57772(16) 0.78319(11) 0.90767(7) 0.0211(4) Uani 1 1 d . . . . .
H83 H 0.550541 0.799015 0.874807 0.025 Uiso 1 1 calc R U . . .
C61 C 0.58724(14) 0.18228(11) 0.82488(6) 0.0184(3) Uani 1 1 d . . . . .
O27 O 0.74468(18) 0.64218(13) 1.05716(8) 0.0593(5) Uani 1 1 d . . . . .
C12 C 0.50268(14) 0.91227(11) 0.60643(6) 0.0163(3) Uani 1 1 d . . . . .
C36 C 0.12721(15) 0.81540(11) 0.70827(7) 0.0209(4) Uani 1 1 d . . . . .
C76 C 0.85766(15) 0.13681(11) 0.75077(7) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.61349(15) 0.94020(11) 0.58606(7) 0.0206(3) Uani 1 1 d . . . . .
H13 H 0.625591 1.000584 0.577100 0.025 Uiso 1 1 calc R U . . .
C11 C 0.48771(14) 0.82184(11) 0.61758(6) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.37828(14) 0.66982(11) 0.53521(7) 0.0176(3) Uani 1 1 d . . . . .
C44 C -0.10671(14) 0.75832(11) 0.43488(6) 0.0172(3) Uani 1 1 d . . . . .
C32 C 0.30638(16) 0.81041(12) 0.74641(7) 0.0222(4) Uani 1 1 d . . . . .
C78 C 0.76005(15) 0.12342(11) 0.71883(7) 0.0205(3) Uani 1 1 d . . . . .
H78 H 0.697989 0.167581 0.730841 0.025 Uiso 1 1 calc R U . . .
C67 C 0.50632(15) 0.28961(12) 0.75877(7) 0.0218(4) Uani 1 1 d . . . . .
H67 H 0.587471 0.309829 0.752229 0.026 Uiso 1 1 calc R U . . .
C14 C 0.70624(15) 0.88262(12) 0.57852(7) 0.0240(4) Uani 1 1 d . . . . .
H14 H 0.780199 0.902985 0.562829 0.029 Uiso 1 1 calc R U . . .
C52 C 0.79102(14) 0.41045(11) 0.75345(7) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.58261(14) 0.76243(11) 0.61423(7) 0.0185(3) Uani 1 1 d . . . . .
C43 C -0.08993(14) 0.68188(11) 0.46583(7) 0.0194(3) Uani 1 1 d . . . . .
H43 H -0.128473 0.629346 0.461713 0.023 Uiso 1 1 calc R U . . .
C15 C 0.69116(15) 0.79541(12) 0.59384(7) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.756119 0.756931 0.590436 0.027 Uiso 1 1 calc R U . . .
C62 C 0.50309(15) 0.20540(12) 0.79300(7) 0.0211(4) Uani 1 1 d . . . . .
C172 C 0.38239(15) 1.02158(11) 0.56099(7) 0.0212(4) Uani 1 1 d . . . . .
H17A H 0.364213 0.975192 0.537863 0.032 Uiso 1 1 calc R U . . .
H17B H 0.450662 1.052408 0.542604 0.032 Uiso 1 1 calc R U . . .
H17C H 0.317398 1.063017 0.567725 0.032 Uiso 1 1 calc R U . . .
C24 C 0.33978(16) 0.51489(12) 0.53504(8) 0.0257(4) Uani 1 1 d . . . . .
H24 H 0.340135 0.462768 0.515388 0.031 Uiso 1 1 calc R U . . .
C17 C 0.40578(14) 0.98098(11) 0.61551(6) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.334535 0.950948 0.633738 0.021 Uiso 1 1 calc R U . . .
C18 C 0.57627(15) 0.66752(11) 0.63603(7) 0.0220(4) Uani 1 1 d . . . . .
H18 H 0.494992 0.656185 0.653229 0.026 Uiso 1 1 calc R U . . .
C26 C 0.29804(14) 0.58915(11) 0.62025(7) 0.0193(3) Uani 1 1 d . . . . .
C66 C 0.58288(16) 0.10323(12) 0.85673(7) 0.0234(4) Uani 1 1 d . . . . .
C84 C 0.69205(16) 0.76261(12) 0.90662(7) 0.0230(4) Uani 1 1 d . . . . .
C57 C 0.81768(15) 0.35240(11) 0.70434(7) 0.0194(3) Uani 1 1 d . . . . .
H57 H 0.785401 0.293296 0.715359 0.023 Uiso 1 1 calc R U . . .
C56 C 0.68544(14) 0.44721(11) 0.84382(7) 0.0183(3) Uani 1 1 d . . . . .
C58 C 0.59899(15) 0.43113(12) 0.89569(7) 0.0218(4) Uani 1 1 d . . . . .
H58 H 0.569011 0.370620 0.895132 0.026 Uiso 1 1 calc R U . . .
C781 C 0.80095(17) 0.13843(13) 0.65719(7) 0.0264(4) Uani 1 1 d . . . . .
H78A H 0.855416 0.091702 0.643669 0.040 Uiso 1 1 calc R U . . .
H78B H 0.838641 0.195127 0.650481 0.040 Uiso 1 1 calc R U . . .
H78C H 0.734817 0.138000 0.638202 0.040 Uiso 1 1 calc R U . . .
C23 C 0.37689(15) 0.59192(12) 0.50796(7) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.402215 0.591936 0.469678 0.026 Uiso 1 1 calc R U . . .
C72 C 0.95880(15) 0.21401(12) 0.81353(7) 0.0209(4) Uani 1 1 d . . . . .
C38 C 0.05221(15) 0.79217(12) 0.66718(7) 0.0223(4) Uani 1 1 d . . . . .
H38 H 0.100405 0.758021 0.637974 0.027 Uiso 1 1 calc R U . . .
C181 C 0.65213(16) 0.65337(13) 0.68041(8) 0.0281(4) Uani 1 1 d . . . . .
H18A H 0.640027 0.702229 0.705253 0.042 Uiso 1 1 calc R U . . .
H18B H 0.733035 0.650418 0.663253 0.042 Uiso 1 1 calc R U . . .
H18C H 0.631510 0.598481 0.700924 0.042 Uiso 1 1 calc R U . . .
C782 C 0.70769(16) 0.03214(12) 0.72799(7) 0.0257(4) Uani 1 1 d . . . . .
H78D H 0.653127 0.025156 0.702966 0.038 Uiso 1 1 calc R U . . .
H78E H 0.667665 0.025450 0.765673 0.038 Uiso 1 1 calc R U . . .
H78F H 0.768842 -0.012521 0.721193 0.038 Uiso 1 1 calc R U . . .
C271 C 0.55427(15) 0.73240(12) 0.47456(7) 0.0241(4) Uani 1 1 d . . . . .
H27A H 0.559756 0.680780 0.452025 0.036 Uiso 1 1 calc R U . . .
H27B H 0.600419 0.722338 0.503476 0.036 Uiso 1 1 calc R U . . .
H27C H 0.582984 0.783501 0.451855 0.036 Uiso 1 1 calc R U . . .
C55 C 0.72472(16) 0.53246(12) 0.83350(7) 0.0227(4) Uani 1 1 d . . . . .
H55 H 0.700895 0.575188 0.860020 0.027 Uiso 1 1 calc R U . . .
C572 C 0.94684(16) 0.34094(13) 0.68417(7) 0.0267(4) Uani 1 1 d . . . . .
H57A H 0.980215 0.398145 0.672867 0.040 Uiso 1 1 calc R U . . .
H57B H 0.959425 0.302302 0.653114 0.040 Uiso 1 1 calc R U . . .
H57C H 0.983487 0.315048 0.713630 0.040 Uiso 1 1 calc R U . . .
C74 C 1.05406(17) 0.09742(14) 0.75886(8) 0.0320(4) Uani 1 1 d . . . . .
H74 H 1.119803 0.060828 0.748890 0.038 Uiso 1 1 calc R U . . .
C35 C 0.07143(17) 0.85102(13) 0.75672(7) 0.0293(4) Uani 1 1 d . . . . .
H35 H -0.008559 0.863898 0.761054 0.035 Uiso 1 1 calc R U . . .
C171 C 0.43197(16) 1.05268(12) 0.65299(7) 0.0230(4) Uani 1 1 d . . . . .
H17D H 0.503478 1.081416 0.636736 0.034 Uiso 1 1 calc R U . . .
H17E H 0.440250 1.026348 0.688628 0.034 Uiso 1 1 calc R U . . .
H17F H 0.368908 1.096011 0.657533 0.034 Uiso 1 1 calc R U . . .
C272 C 0.35930(16) 0.77196(13) 0.45465(7) 0.0249(4) Uani 1 1 d . . . . .
H27D H 0.278483 0.781682 0.470501 0.037 Uiso 1 1 calc R U . . .
H27E H 0.365694 0.723626 0.429488 0.037 Uiso 1 1 calc R U . . .
H27F H 0.389538 0.825280 0.434825 0.037 Uiso 1 1 calc R U . . .
C77 C 0.97330(15) 0.28698(13) 0.85180(7) 0.0246(4) Uani 1 1 d . . . . .
H77 H 0.901546 0.323920 0.856677 0.030 Uiso 1 1 calc R U . . .
C25 C 0.30225(16) 0.51326(12) 0.59041(8) 0.0251(4) Uani 1 1 d . . . . .
H25 H 0.278712 0.459440 0.608716 0.030 Uiso 1 1 calc R U . . .
C73 C 1.05478(16) 0.16047(13) 0.79690(8) 0.0290(4) Uani 1 1 d . . . . .
H73 H 1.122209 0.167691 0.812194 0.035 Uiso 1 1 calc R U . . .
C54 C 0.79702(16) 0.55698(12) 0.78612(7) 0.0244(4) Uani 1 1 d . . . . .
H54 H 0.825951 0.614685 0.781226 0.029 Uiso 1 1 calc R U . . .
C37 C 0.42927(16) 0.78127(12) 0.74768(7) 0.0233(4) Uani 1 1 d . . . . .
H37 H 0.460128 0.755354 0.711753 0.028 Uiso 1 1 calc R U . . .
C53 C 0.82686(15) 0.49692(11) 0.74594(7) 0.0210(4) Uani 1 1 d . . . . .
H53 H 0.872795 0.514847 0.712466 0.025 Uiso 1 1 calc R U . . .
C86 C 0.65903(16) 0.73915(13) 1.00227(7) 0.0245(4) Uani 1 1 d . . . . .
C65 C 0.48749(18) 0.05074(13) 0.85614(8) 0.0310(4) Uani 1 1 d . . . . .
H65 H 0.480878 -0.002510 0.877249 0.037 Uiso 1 1 calc R U . . .
C182 C 0.61200(17) 0.59948(12) 0.59258(8) 0.0280(4) Uani 1 1 d . . . . .
H18D H 0.689567 0.611827 0.573254 0.042 Uiso 1 1 calc R U . . .
H18E H 0.558181 0.602101 0.566622 0.042 Uiso 1 1 calc R U . . .
H18F H 0.611147 0.540917 0.610026 0.042 Uiso 1 1 calc R U . . .
C68 C 0.67154(18) 0.06792(12) 0.89070(7) 0.0289(4) Uani 1 1 d . . . . .
H68 H 0.724004 0.116611 0.894930 0.035 Uiso 1 1 calc R U . . .
C571 C 0.75869(18) 0.39024(13) 0.65792(7) 0.0279(4) Uani 1 1 d . . . . .
H57D H 0.676776 0.399939 0.671561 0.042 Uiso 1 1 calc R U . . .
H57E H 0.767941 0.348941 0.628265 0.042 Uiso 1 1 calc R U . . .
H57F H 0.793724 0.445985 0.644331 0.042 Uiso 1 1 calc R U . . .
C671 C 0.43310(19) 0.36022(14) 0.79119(8) 0.0334(4) Uani 1 1 d . . . . .
H67A H 0.351593 0.348410 0.792349 0.050 Uiso 1 1 calc R U . . .
H67B H 0.450986 0.417768 0.773553 0.050 Uiso 1 1 calc R U . . .
H67C H 0.449924 0.359634 0.828401 0.050 Uiso 1 1 calc R U . . .
C75 C 0.95779(16) 0.08741(12) 0.73521(8) 0.0267(4) Uani 1 1 d . . . . .
H75 H 0.959829 0.045825 0.707642 0.032 Uiso 1 1 calc R U . . .
C28 C 0.25228(16) 0.58052(12) 0.68087(7) 0.0248(4) Uani 1 1 d . . . . .
H28 H 0.247892 0.640051 0.696512 0.030 Uiso 1 1 calc R U . . .
C63 C 0.41114(16) 0.14962(13) 0.79439(8) 0.0287(4) Uani 1 1 d . . . . .
H63 H 0.353250 0.164214 0.773202 0.034 Uiso 1 1 calc R U . . .
C64 C 0.40311(17) 0.07360(14) 0.82610(8) 0.0333(5) Uani 1 1 d . . . . .
H64 H 0.339078 0.036783 0.827240 0.040 Uiso 1 1 calc R U . . .
C771 C 1.07354(18) 0.34535(15) 0.82666(9) 0.0386(5) Uani 1 1 d . . . . .
H77A H 1.145378 0.311021 0.822830 0.058 Uiso 1 1 calc R U . . .
H77B H 1.078076 0.394447 0.850365 0.058 Uiso 1 1 calc R U . . .
H77C H 1.061215 0.367905 0.790719 0.058 Uiso 1 1 calc R U . . .
C372 C 0.43446(19) 0.70946(13) 0.79206(8) 0.0312(4) Uani 1 1 d . . . . .
H37A H 0.400501 0.731918 0.827644 0.047 Uiso 1 1 calc R U . . .
H37B H 0.514658 0.692028 0.792451 0.047 Uiso 1 1 calc R U . . .
H37C H 0.391542 0.658639 0.784392 0.047 Uiso 1 1 calc R U . . .
C33 C 0.24515(18) 0.84644(14) 0.79382(7) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.283991 0.856234 0.823413 0.037 Uiso 1 1 calc R U . . .
C581 C 0.65425(19) 0.43787(13) 0.94696(7) 0.0316(4) Uani 1 1 d . . . . .
H58A H 0.720465 0.397525 0.944724 0.047 Uiso 1 1 calc R U . . .
H58B H 0.597937 0.422454 0.979316 0.047 Uiso 1 1 calc R U . . .
H58C H 0.679577 0.497917 0.949514 0.047 Uiso 1 1 calc R U . . .
C682 C 0.74470(19) -0.00778(13) 0.86325(8) 0.0340(5) Uani 1 1 d . . . . .
H68A H 0.694206 -0.052633 0.853839 0.051 Uiso 1 1 calc R U . . .
H68B H 0.792877 -0.033398 0.888363 0.051 Uiso 1 1 calc R U . . .
H68C H 0.793622 0.014446 0.830064 0.051 Uiso 1 1 calc R U . . .
C582 C 0.49694(17) 0.49648(13) 0.89850(8) 0.0305(4) Uani 1 1 d . . . . .
H58D H 0.522223 0.555002 0.905347 0.046 Uiso 1 1 calc R U . . .
H58E H 0.435676 0.478135 0.928094 0.046 Uiso 1 1 calc R U . . .
H58F H 0.468032 0.497832 0.863849 0.046 Uiso 1 1 calc R U . . .
C672 C 0.47161(18) 0.27929(14) 0.70285(8) 0.0320(4) Uani 1 1 d . . . . .
H67D H 0.519474 0.233471 0.683320 0.048 Uiso 1 1 calc R U . . .
H67E H 0.482395 0.334800 0.681808 0.048 Uiso 1 1 calc R U . . .
H67F H 0.390754 0.263008 0.707632 0.048 Uiso 1 1 calc R U . . .
C85 C 0.73424(16) 0.73990(13) 0.95438(7) 0.0268(4) Uani 1 1 d . . . . .
H85 H 0.813117 0.725384 0.953520 0.032 Uiso 1 1 calc R U . . .
C381 C 0.00486(16) 0.87350(14) 0.64037(8) 0.0300(4) Uani 1 1 d . . . . .
H38A H 0.068667 0.909811 0.622716 0.045 Uiso 1 1 calc R U . . .
H38B H -0.044535 0.907163 0.668169 0.045 Uiso 1 1 calc R U . . .
H38C H -0.039916 0.855676 0.613046 0.045 Uiso 1 1 calc R U . . .
C281 C 0.33008(18) 0.52213(14) 0.71028(8) 0.0319(4) Uani 1 1 d . . . . .
H28A H 0.334763 0.463419 0.695456 0.048 Uiso 1 1 calc R U . . .
H28B H 0.298556 0.518450 0.749280 0.048 Uiso 1 1 calc R U . . .
H28C H 0.406988 0.546958 0.705037 0.048 Uiso 1 1 calc R U . . .
C34 C 0.13074(19) 0.86793(15) 0.79867(8) 0.0358(5) Uani 1 1 d . . . . .
H34 H 0.092021 0.894406 0.830725 0.043 Uiso 1 1 calc R U . . .
C772 C 0.99033(19) 0.25032(16) 0.90788(8) 0.0361(5) Uani 1 1 d . . . . .
H77D H 0.923764 0.215541 0.923977 0.054 Uiso 1 1 calc R U . . .
H77E H 0.998384 0.298770 0.931563 0.054 Uiso 1 1 calc R U . . .
H77F H 1.059776 0.213168 0.904053 0.054 Uiso 1 1 calc R U . . .
C371 C 0.50589(18) 0.85761(13) 0.75502(8) 0.0316(4) Uani 1 1 d . . . . .
H37D H 0.584717 0.835939 0.754659 0.047 Uiso 1 1 calc R U . . .
H37E H 0.477400 0.884690 0.789888 0.047 Uiso 1 1 calc R U . . .
H37F H 0.504658 0.901121 0.725211 0.047 Uiso 1 1 calc R U . . .
C382 C -0.04726(19) 0.73416(16) 0.69441(9) 0.0418(6) Uani 1 1 d . . . . .
H38D H -0.104171 0.769811 0.717717 0.063 Uiso 1 1 calc R U . . .
H38E H -0.017630 0.687492 0.716576 0.063 Uiso 1 1 calc R U . . .
H38F H -0.083367 0.708196 0.666287 0.063 Uiso 1 1 calc R U . . .
C681 C 0.6133(2) 0.03657(14) 0.94786(8) 0.0419(5) Uani 1 1 d . . . . .
H68D H 0.554757 0.079755 0.962701 0.063 Uiso 1 1 calc R U . . .
H68E H 0.670896 0.029795 0.971817 0.063 Uiso 1 1 calc R U . . .
H68F H 0.577015 -0.019818 0.945481 0.063 Uiso 1 1 calc R U . . .
C282 C 0.13185(19) 0.54237(17) 0.69063(9) 0.0423(5) Uani 1 1 d . . . . .
H28D H 0.097552 0.547556 0.729066 0.063 Uiso 1 1 calc R U . . .
H28E H 0.136721 0.480516 0.681315 0.063 Uiso 1 1 calc R U . . .
H28F H 0.084091 0.574599 0.667753 0.063 Uiso 1 1 calc R U . . .
C96 C 0.0624(3) 0.58853(19) 0.85884(10) 0.0545(7) Uani 1 1 d . . . . .
H96A H 0.051050 0.650006 0.846631 0.065 Uiso 1 1 calc R U . . .
H96B H 0.044933 0.550028 0.830329 0.065 Uiso 1 1 calc R U . . .
C91 C -0.0186(2) 0.56936(19) 0.91149(10) 0.0477(6) Uani 1 1 d . . . . .
H91A H -0.013750 0.506274 0.921530 0.057 Uiso 1 1 calc R U . . .
H91B H -0.098422 0.583358 0.906428 0.057 Uiso 1 1 calc R U . . .
C92 C 0.0117(2) 0.62363(19) 0.95743(9) 0.0465(6) Uani 1 1 d . . . . .
H92A H -0.003301 0.686385 0.949539 0.056 Uiso 1 1 calc R U . . .
H92B H -0.038110 0.606549 0.992103 0.056 Uiso 1 1 calc R U . . .
C93 C 0.1355(2) 0.61077(18) 0.96375(10) 0.0462(6) Uani 1 1 d . . . . .
H93A H 0.148207 0.549671 0.976300 0.055 Uiso 1 1 calc R U . . .
H93B H 0.152994 0.650063 0.991860 0.055 Uiso 1 1 calc R U . . .
C94 C 0.2153(2) 0.62961(19) 0.91102(11) 0.0529(6) Uani 1 1 d . . . . .
H94A H 0.295548 0.617119 0.916024 0.063 Uiso 1 1 calc R U . . .
H94B H 0.208842 0.692335 0.900370 0.063 Uiso 1 1 calc R U . . .
C95 C 0.1862(2) 0.5738(2) 0.86620(12) 0.0629(8) Uani 1 1 d . . . . .
H95A H 0.237619 0.588640 0.831557 0.075 Uiso 1 1 calc R U . . .
H95B H 0.199080 0.511235 0.875494 0.075 Uiso 1 1 calc R U . . .
H11 H 0.220(2) 0.8184(17) 0.5731(10) 0.050(8) Uiso 1 1 d D . . . .
H21 H 0.6671(17) 0.2532(19) 0.9118(10) 0.058(9) Uiso 1 1 d D . . . .
C102 C 0.0795(5) 0.9986(3) 0.94848(16) 0.1224(13) Uani 1 1 d D U . . .
H10A H 0.155390 0.975573 0.931141 0.147 Uiso 1 1 calc R U . . .
H10B H 0.046280 1.034316 0.920811 0.147 Uiso 1 1 calc R U . . .
C101 C 0.0014(5) 0.9236(3) 0.9693(2) 0.1277(15) Uani 1 1 d D U . . .
H10C H -0.022452 0.896212 0.937661 0.153 Uiso 1 1 calc R U . . .
H10D H 0.045687 0.879063 0.987308 0.153 Uiso 1 1 calc R U . . .
C103 C 0.0934(5) 1.0546(4) 0.99557(18) 0.1345(16) Uani 1 1 d D U . . .
H10E H 0.147012 1.023475 1.016537 0.161 Uiso 1 1 calc R U . . .
H10F H 0.130659 1.109454 0.980297 0.161 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 O11 1.7228(11) . ?
As1 C31 1.9728(16) . ?
As1 C21 1.9498(16) . ?
As1 C11 1.9492(16) . ?
As2 O21 1.7256(11) . ?
As2 C71 1.9504(16) . ?
As2 C51 1.9792(16) . ?
As2 C61 1.9603(17) . ?
O11 H11 0.823(17) . ?
O12 C41 1.258(2) . ?
O21 H21 0.830(17) . ?
O22 C81 1.252(2) . ?
O17 N3 1.2350(18) . ?
O18 N3 1.2248(19) . ?
O16 N2 1.2279(19) . ?
O15 N2 1.2325(19) . ?
O24 N4 1.238(2) . ?
O23 N4 1.224(2) . ?
O25 N5 1.227(2) . ?
N4 C82 1.456(2) . ?
N3 C46 1.460(2) . ?
N2 C44 1.451(2) . ?
O13 N1 1.215(2) . ?
O14 N1 1.224(2) . ?
N5 O26 1.223(2) . ?
N5 C84 1.449(2) . ?
C41 C42 1.445(2) . ?
C41 C46 1.441(2) . ?
C42 N1 1.478(2) . ?
C42 C43 1.359(2) . ?
C31 C36 1.412(3) . ?
C31 C32 1.413(2) . ?
C27 H27 1.0000 . ?
C27 C22 1.536(2) . ?
C27 C271 1.536(2) . ?
C27 C272 1.531(2) . ?
C21 C22 1.421(2) . ?
C21 C26 1.402(2) . ?
O28 N6 1.198(3) . ?
C46 C45 1.387(2) . ?
C81 C82 1.446(2) . ?
C81 C86 1.442(3) . ?
C71 C76 1.419(2) . ?
C71 C72 1.412(2) . ?
C51 C52 1.412(2) . ?
C51 C56 1.419(2) . ?
N6 O27 1.229(3) . ?
N6 C86 1.475(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(2) . ?
C82 C83 1.380(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(3) . ?
C61 C62 1.405(2) . ?
C61 C66 1.418(2) . ?
C12 C13 1.393(2) . ?
C12 C11 1.409(2) . ?
C12 C17 1.529(2) . ?
C36 C38 1.520(2) . ?
C36 C35 1.396(3) . ?
C76 C78 1.530(2) . ?
C76 C75 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C11 C16 1.419(2) . ?
C22 C23 1.394(2) . ?
C44 C43 1.404(2) . ?
C32 C37 1.514(3) . ?
C32 C33 1.401(3) . ?
C78 H78 1.0000 . ?
C78 C781 1.540(2) . ?
C78 C782 1.534(3) . ?
C67 H67 1.0000 . ?
C67 C62 1.515(3) . ?
C67 C671 1.533(3) . ?
C67 C672 1.532(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C52 C57 1.523(2) . ?
C52 C53 1.394(2) . ?
C16 C15 1.397(2) . ?
C16 C18 1.529(2) . ?
C43 H43 0.9500 . ?
C15 H15 0.9500 . ?
C62 C63 1.393(3) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C172 C17 1.537(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(3) . ?
C24 C25 1.375(3) . ?
C17 H17 1.0000 . ?
C17 C171 1.536(2) . ?
C18 H18 1.0000 . ?
C18 C181 1.543(2) . ?
C18 C182 1.530(3) . ?
C26 C25 1.396(3) . ?
C26 C28 1.517(2) . ?
C66 C65 1.402(3) . ?
C66 C68 1.531(3) . ?
C84 C85 1.395(3) . ?
C57 H57 1.0000 . ?
C57 C572 1.532(2) . ?
C57 C571 1.537(2) . ?
C56 C58 1.522(2) . ?
C56 C55 1.394(3) . ?
C58 H58 1.0000 . ?
C58 C581 1.537(3) . ?
C58 C582 1.541(3) . ?
C781 H78A 0.9800 . ?
C781 H78B 0.9800 . ?
C781 H78C 0.9800 . ?
C23 H23 0.9500 . ?
C72 C77 1.525(2) . ?
C72 C73 1.396(3) . ?
C38 H38 1.0000 . ?
C38 C381 1.528(3) . ?
C38 C382 1.538(3) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C782 H78D 0.9800 . ?
C782 H78E 0.9800 . ?
C782 H78F 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.380(3) . ?
C572 H57A 0.9800 . ?
C572 H57B 0.9800 . ?
C572 H57C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C73 1.378(3) . ?
C74 C75 1.381(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C77 H77 1.0000 . ?
C77 C771 1.533(3) . ?
C77 C772 1.529(3) . ?
C25 H25 0.9500 . ?
C73 H73 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.379(3) . ?
C37 H37 1.0000 . ?
C37 C372 1.536(2) . ?
C37 C371 1.529(3) . ?
C53 H53 0.9500 . ?
C86 C85 1.362(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.376(3) . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C68 H68 1.0000 . ?
C68 C682 1.538(3) . ?
C68 C681 1.538(3) . ?
C571 H57D 0.9800 . ?
C571 H57E 0.9800 . ?
C571 H57F 0.9800 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C75 H75 0.9500 . ?
C28 H28 1.0000 . ?
C28 C281 1.523(3) . ?
C28 C282 1.529(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(3) . ?
C64 H64 0.9500 . ?
C771 H77A 0.9800 . ?
C771 H77B 0.9800 . ?
C771 H77C 0.9800 . ?
C372 H37A 0.9800 . ?
C372 H37B 0.9800 . ?
C372 H37C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.370(3) . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C682 H68A 0.9800 . ?
C682 H68B 0.9800 . ?
C682 H68C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C85 H85 0.9500 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C34 H34 0.9500 . ?
C772 H77D 0.9800 . ?
C772 H77E 0.9800 . ?
C772 H77F 0.9800 . ?
C371 H37D 0.9800 . ?
C371 H37E 0.9800 . ?
C371 H37F 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C681 H68D 0.9800 . ?
C681 H68E 0.9800 . ?
C681 H68F 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C91 1.511(4) . ?
C96 C95 1.516(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.533(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.505(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.505(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.519(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C101 1.5106(10) . ?
C102 C103 1.5101(10) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C103 1.343(7) 2_577 ?
C103 H10E 0.9900 . ?
C103 H10F 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
O11 As1 C31 102.80(6) . . ?
O11 As1 C21 102.28(6) . . ?
O11 As1 C11 103.21(6) . . ?
C21 As1 C31 124.98(7) . . ?
C11 As1 C31 112.86(7) . . ?
C11 As1 C21 107.76(7) . . ?
O21 As2 C71 103.34(6) . . ?
O21 As2 C51 101.48(6) . . ?
O21 As2 C61 104.18(6) . . ?
C71 As2 C51 110.00(7) . . ?
C71 As2 C61 108.93(7) . . ?
C61 As2 C51 126.10(7) . . ?
As1 O11 H11 109.4(19) . . ?
As2 O21 H21 108(2) . . ?
O24 N4 C82 117.66(14) . . ?
O23 N4 O24 123.39(15) . . ?
O23 N4 C82 118.95(14) . . ?
O17 N3 C46 118.07(13) . . ?
O18 N3 O17 122.91(14) . . ?
O18 N3 C46 119.01(14) . . ?
O16 N2 O15 123.25(14) . . ?
O16 N2 C44 118.84(14) . . ?
O15 N2 C44 117.90(14) . . ?
O25 N5 C84 118.77(16) . . ?
O26 N5 O25 123.17(16) . . ?
O26 N5 C84 118.05(16) . . ?
O12 C41 C42 119.62(15) . . ?
O12 C41 C46 128.65(15) . . ?
C46 C41 C42 111.73(14) . . ?
C41 C42 N1 114.57(14) . . ?
C43 C42 C41 126.69(16) . . ?
C43 C42 N1 118.72(15) . . ?
C36 C31 As1 117.83(12) . . ?
C36 C31 C32 121.28(15) . . ?
C32 C31 As1 120.27(13) . . ?
O13 N1 O14 125.36(17) . . ?
O13 N1 C42 117.61(16) . . ?
O14 N1 C42 117.03(16) . . ?
C22 C27 H27 108.3 . . ?
C22 C27 C271 111.54(14) . . ?
C271 C27 H27 108.3 . . ?
C272 C27 H27 108.3 . . ?
C272 C27 C22 111.38(14) . . ?
C272 C27 C271 108.78(14) . . ?
C22 C21 As1 116.41(12) . . ?
C26 C21 As1 121.71(12) . . ?
C26 C21 C22 121.87(15) . . ?
C41 C46 N3 121.10(14) . . ?
C45 C46 N3 115.74(14) . . ?
C45 C46 C41 123.09(15) . . ?
O22 C81 C82 127.47(16) . . ?
O22 C81 C86 120.66(15) . . ?
C86 C81 C82 111.85(15) . . ?
C76 C71 As2 121.48(12) . . ?
C72 C71 As2 116.87(12) . . ?
C72 C71 C76 121.52(15) . . ?
C52 C51 As2 118.89(12) . . ?
C52 C51 C56 120.66(15) . . ?
C56 C51 As2 119.13(12) . . ?
O28 N6 O27 124.59(19) . . ?
O28 N6 C86 118.31(19) . . ?
O27 N6 C86 117.09(18) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.03(16) . . ?
C44 C45 H45 120.0 . . ?
C81 C82 N4 120.01(15) . . ?
C83 C82 N4 116.63(15) . . ?
C83 C82 C81 123.32(16) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.90(16) . . ?
C84 C83 H83 120.0 . . ?
C62 C61 As2 120.41(13) . . ?
C62 C61 C66 122.07(16) . . ?
C66 C61 As2 117.52(13) . . ?
C13 C12 C11 117.33(15) . . ?
C13 C12 C17 118.39(15) . . ?
C11 C12 C17 124.28(15) . . ?
C31 C36 C38 125.29(15) . . ?
C35 C36 C31 117.90(16) . . ?
C35 C36 C38 116.71(16) . . ?
C71 C76 C78 126.22(15) . . ?
C75 C76 C71 117.34(16) . . ?
C75 C76 C78 116.32(15) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.89(16) . . ?
C14 C13 H13 119.1 . . ?
C12 C11 As1 117.94(12) . . ?
C12 C11 C16 121.67(15) . . ?
C16 C11 As1 119.96(12) . . ?
C21 C22 C27 127.19(15) . . ?
C23 C22 C27 115.86(15) . . ?
C23 C22 C21 116.93(15) . . ?
C45 C44 N2 118.85(15) . . ?
C45 C44 C43 121.36(15) . . ?
C43 C44 N2 119.66(15) . . ?
C31 C32 C37 125.29(16) . . ?
C33 C32 C31 117.54(17) . . ?
C33 C32 C37 117.05(16) . . ?
C76 C78 H78 108.0 . . ?
C76 C78 C781 111.08(14) . . ?
C76 C78 C782 113.58(15) . . ?
C781 C78 H78 108.0 . . ?
C782 C78 H78 108.0 . . ?
C782 C78 C781 107.96(14) . . ?
C62 C67 H67 107.1 . . ?
C62 C67 C671 109.53(15) . . ?
C62 C67 C672 114.02(15) . . ?
C671 C67 H67 107.1 . . ?
C672 C67 H67 107.1 . . ?
C672 C67 C671 111.50(15) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.81(16) . . ?
C15 C14 H14 120.1 . . ?
C51 C52 C57 124.45(15) . . ?
C53 C52 C51 118.43(15) . . ?
C53 C52 C57 116.92(15) . . ?
C11 C16 C18 124.86(15) . . ?
C15 C16 C11 117.34(16) . . ?
C15 C16 C18 117.54(15) . . ?
C42 C43 C44 117.05(16) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C14 C15 C16 121.52(16) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C61 C62 C67 122.78(15) . . ?
C63 C62 C61 118.35(17) . . ?
C63 C62 C67 118.84(16) . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C17 C172 H17A 109.5 . . ?
C17 C172 H17B 109.5 . . ?
C17 C172 H17C 109.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.19(16) . . ?
C12 C17 C172 110.98(13) . . ?
C12 C17 H17 107.9 . . ?
C12 C17 C171 111.53(14) . . ?
C172 C17 H17 107.9 . . ?
C171 C17 C172 110.45(14) . . ?
C171 C17 H17 107.9 . . ?
C16 C18 H18 107.9 . . ?
C16 C18 C181 110.34(14) . . ?
C16 C18 C182 114.41(15) . . ?
C181 C18 H18 107.9 . . ?
C182 C18 H18 107.9 . . ?
C182 C18 C181 108.20(15) . . ?
C21 C26 C28 125.15(15) . . ?
C25 C26 C21 117.84(16) . . ?
C25 C26 C28 117.01(15) . . ?
C61 C66 C68 127.41(17) . . ?
C65 C66 C61 116.15(17) . . ?
C65 C66 C68 116.42(17) . . ?
C83 C84 N5 119.42(16) . . ?
C83 C84 C85 121.14(16) . . ?
C85 C84 N5 119.42(17) . . ?
C52 C57 H57 108.1 . . ?
C52 C57 C572 112.66(14) . . ?
C52 C57 C571 109.87(14) . . ?
C572 C57 H57 108.1 . . ?
C572 C57 C571 109.93(15) . . ?
C571 C57 H57 108.1 . . ?
C51 C56 C58 125.98(15) . . ?
C55 C56 C51 117.32(15) . . ?
C55 C56 C58 116.63(15) . . ?
C56 C58 H58 108.3 . . ?
C56 C58 C581 111.73(15) . . ?
C56 C58 C582 110.77(15) . . ?
C581 C58 H58 108.3 . . ?
C581 C58 C582 109.42(15) . . ?
C582 C58 H58 108.3 . . ?
C78 C781 H78A 109.5 . . ?
C78 C781 H78B 109.5 . . ?
C78 C781 H78C 109.5 . . ?
H78A C781 H78B 109.5 . . ?
H78A C781 H78C 109.5 . . ?
H78B C781 H78C 109.5 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.82(16) . . ?
C24 C23 H23 119.1 . . ?
C71 C72 C77 125.60(15) . . ?
C73 C72 C71 117.53(16) . . ?
C73 C72 C77 116.83(16) . . ?
C36 C38 H38 108.1 . . ?
C36 C38 C381 112.13(15) . . ?
C36 C38 C382 110.51(16) . . ?
C381 C38 H38 108.1 . . ?
C381 C38 C382 109.87(17) . . ?
C382 C38 H38 108.1 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C78 C782 H78D 109.5 . . ?
C78 C782 H78E 109.5 . . ?
C78 C782 H78F 109.5 . . ?
H78D C782 H78E 109.5 . . ?
H78D C782 H78F 109.5 . . ?
H78E C782 H78F 109.5 . . ?
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 . . ?
C56 C55 H55 118.8 . . ?
C54 C55 C56 122.32(16) . . ?
C54 C55 H55 118.8 . . ?
C57 C572 H57A 109.5 . . ?
C57 C572 H57B 109.5 . . ?
C57 C572 H57C 109.5 . . ?
H57A C572 H57B 109.5 . . ?
H57A C572 H57C 109.5 . . ?
H57B C572 H57C 109.5 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.02(17) . . ?
C75 C74 H74 120.0 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.20(19) . . ?
C34 C35 H35 119.4 . . ?
C17 C171 H17D 109.5 . . ?
C17 C171 H17E 109.5 . . ?
C17 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
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 . . ?
C72 C77 H77 108.0 . . ?
C72 C77 C771 110.41(15) . . ?
C72 C77 C772 111.53(16) . . ?
C771 C77 H77 108.0 . . ?
C772 C77 H77 108.0 . . ?
C772 C77 C771 110.74(17) . . ?
C24 C25 C26 121.30(16) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.58(18) . . ?
C74 C73 H73 119.2 . . ?
C55 C54 H54 120.3 . . ?
C53 C54 C55 119.39(17) . . ?
C53 C54 H54 120.3 . . ?
C32 C37 H37 107.6 . . ?
C32 C37 C372 110.80(16) . . ?
C32 C37 C371 112.36(16) . . ?
C372 C37 H37 107.6 . . ?
C371 C37 H37 107.6 . . ?
C371 C37 C372 110.79(15) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.37(16) . . ?
C54 C53 H53 119.3 . . ?
C81 C86 N6 116.14(15) . . ?
C85 C86 C81 125.72(17) . . ?
C85 C86 N6 118.14(17) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 C66 122.35(18) . . ?
C64 C65 H65 118.8 . . ?
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 . . ?
C66 C68 H68 108.1 . . ?
C66 C68 C682 112.25(16) . . ?
C66 C68 C681 111.12(18) . . ?
C682 C68 H68 108.1 . . ?
C682 C68 C681 108.92(16) . . ?
C681 C68 H68 108.1 . . ?
C57 C571 H57D 109.5 . . ?
C57 C571 H57E 109.5 . . ?
C57 C571 H57F 109.5 . . ?
H57D C571 H57E 109.5 . . ?
H57D C571 H57F 109.5 . . ?
H57E C571 H57F 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67B 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C76 C75 H75 119.2 . . ?
C74 C75 C76 121.67(17) . . ?
C74 C75 H75 119.2 . . ?
C26 C28 H28 108.6 . . ?
C26 C28 C281 111.57(16) . . ?
C26 C28 C282 110.34(16) . . ?
C281 C28 H28 108.6 . . ?
C281 C28 C282 108.93(16) . . ?
C282 C28 H28 108.6 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.80(19) . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 120.23(18) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C77 C771 H77A 109.5 . . ?
C77 C771 H77B 109.5 . . ?
C77 C771 H77C 109.5 . . ?
H77A C771 H77B 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C37 C372 H37A 109.5 . . ?
C37 C372 H37B 109.5 . . ?
C37 C372 H37C 109.5 . . ?
H37A C372 H37B 109.5 . . ?
H37A C372 H37C 109.5 . . ?
H37B C372 H37C 109.5 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.76(17) . . ?
C34 C33 H33 119.1 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58B 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C68 C682 H68A 109.5 . . ?
C68 C682 H68B 109.5 . . ?
C68 C682 H68C 109.5 . . ?
H68A C682 H68B 109.5 . . ?
H68A C682 H68C 109.5 . . ?
H68B C682 H68C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58E 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67E 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C84 C85 H85 121.0 . . ?
C86 C85 C84 118.04(17) . . ?
C86 C85 H85 121.0 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38B 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
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 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 119.99(18) . . ?
C33 C34 H34 120.0 . . ?
C77 C772 H77D 109.5 . . ?
C77 C772 H77E 109.5 . . ?
C77 C772 H77F 109.5 . . ?
H77D C772 H77E 109.5 . . ?
H77D C772 H77F 109.5 . . ?
H77E C772 H77F 109.5 . . ?
C37 C371 H37D 109.5 . . ?
C37 C371 H37E 109.5 . . ?
C37 C371 H37F 109.5 . . ?
H37D C371 H37E 109.5 . . ?
H37D C371 H37F 109.5 . . ?
H37E C371 H37F 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38E 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C68 C681 H68D 109.5 . . ?
C68 C681 H68E 109.5 . . ?
C68 C681 H68F 109.5 . . ?
H68D C681 H68E 109.5 . . ?
H68D C681 H68F 109.5 . . ?
H68E C681 H68F 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 . . ?
H96A C96 H96B 108.0 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 C95 110.9(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C96 C91 H91A 109.5 . . ?
C96 C91 H91B 109.5 . . ?
C96 C91 C92 110.6(2) . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C91 C92 H92A 109.2 . . ?
C91 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C93 C92 C91 111.9(2) . . ?
C93 C92 H92A 109.2 . . ?
C93 C92 H92B 109.2 . . ?
C92 C93 H93A 109.3 . . ?
C92 C93 H93B 109.3 . . ?
C92 C93 C94 111.6(2) . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 C95 110.5(2) . . ?
H94A C94 H94B 108.1 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C96 C95 C94 111.1(2) . . ?
C96 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C94 C95 H95A 109.4 . . ?
C94 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
H10A C102 H10B 108.3 . . ?
C101 C102 H10A 109.8 . . ?
C101 C102 H10B 109.8 . . ?
C103 C102 H10A 109.8 . . ?
C103 C102 H10B 109.8 . . ?
C103 C102 C101 109.2(4) . . ?
C102 C101 H10C 108.5 . . ?
C102 C101 H10D 108.5 . . ?
H10C C101 H10D 107.5 . . ?
C103 C101 C102 115.2(5) 2_577 . ?
C103 C101 H10C 108.5 2_577 . ?
C103 C101 H10D 108.5 2_577 . ?
C102 C103 H10E 107.8 . . ?
C102 C103 H10F 107.8 . . ?
C101 C103 C102 118.0(5) 2_577 . ?
C101 C103 H10E 107.8 2_577 . ?
C101 C103 H10F 107.8 2_577 . ?
H10E C103 H10F 107.1 . . ?

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 C36 C38 19.0(2) . . . . ?
As1 C31 C36 C35 -164.93(14) . . . . ?
As1 C31 C32 C37 -19.6(2) . . . . ?
As1 C31 C32 C33 164.61(14) . . . . ?
As1 C21 C22 C27 4.3(2) . . . . ?
As1 C21 C22 C23 -177.23(12) . . . . ?
As1 C21 C26 C25 178.90(12) . . . . ?
As1 C21 C26 C28 -1.0(2) . . . . ?
As1 C11 C16 C15 165.67(12) . . . . ?
As1 C11 C16 C18 -20.2(2) . . . . ?
As2 C71 C76 C78 13.6(2) . . . . ?
As2 C71 C76 C75 -170.62(13) . . . . ?
As2 C71 C72 C77 -13.2(2) . . . . ?
As2 C71 C72 C73 169.20(14) . . . . ?
As2 C51 C52 C57 25.8(2) . . . . ?
As2 C51 C52 C53 -159.49(13) . . . . ?
As2 C51 C56 C58 -23.7(2) . . . . ?
As2 C51 C56 C55 159.45(13) . . . . ?
As2 C61 C62 C67 -1.4(2) . . . . ?
As2 C61 C62 C63 -179.35(13) . . . . ?
As2 C61 C66 C65 179.12(13) . . . . ?
As2 C61 C66 C68 -2.2(2) . . . . ?
O12 C41 C42 N1 1.8(2) . . . . ?
O12 C41 C42 C43 -176.81(16) . . . . ?
O12 C41 C46 N3 1.7(3) . . . . ?
O12 C41 C46 C45 178.49(16) . . . . ?
O22 C81 C82 N4 1.4(3) . . . . ?
O22 C81 C82 C83 178.92(17) . . . . ?
O22 C81 C86 N6 0.5(3) . . . . ?
O22 C81 C86 C85 179.96(18) . . . . ?
O17 N3 C46 C41 177.38(14) . . . . ?
O17 N3 C46 C45 0.3(2) . . . . ?
O18 N3 C46 C41 -1.8(2) . . . . ?
O18 N3 C46 C45 -178.83(14) . . . . ?
O16 N2 C44 C45 -3.7(2) . . . . ?
O16 N2 C44 C43 -179.60(15) . . . . ?
O15 N2 C44 C45 175.03(14) . . . . ?
O15 N2 C44 C43 -0.9(2) . . . . ?
O24 N4 C82 C81 157.84(16) . . . . ?
O24 N4 C82 C83 -19.9(2) . . . . ?
O23 N4 C82 C81 -22.2(2) . . . . ?
O23 N4 C82 C83 160.03(16) . . . . ?
O25 N5 C84 C83 -9.3(3) . . . . ?
O25 N5 C84 C85 172.20(17) . . . . ?
N4 C82 C83 C84 178.23(16) . . . . ?
N3 C46 C45 C44 175.76(14) . . . . ?
N2 C44 C43 C42 175.89(15) . . . . ?
N5 C84 C85 C86 178.07(17) . . . . ?
C41 C42 N1 O13 -86.39(19) . . . . ?
C41 C42 N1 O14 93.28(19) . . . . ?
C41 C42 C43 C44 -2.1(3) . . . . ?
C41 C46 C45 C44 -1.2(2) . . . . ?
C42 C41 C46 N3 -177.40(14) . . . . ?
C42 C41 C46 C45 -0.6(2) . . . . ?
C31 C36 C38 C381 -112.92(19) . . . . ?
C31 C36 C38 C382 124.14(19) . . . . ?
C31 C36 C35 C34 -1.6(3) . . . . ?
C31 C32 C37 C372 -115.10(19) . . . . ?
C31 C32 C37 C371 120.37(19) . . . . ?
C31 C32 C33 C34 1.9(3) . . . . ?
O26 N5 C84 C83 170.85(18) . . . . ?
O26 N5 C84 C85 -7.6(3) . . . . ?
N1 C42 C43 C44 179.35(15) . . . . ?
C27 C22 C23 C24 176.62(16) . . . . ?
C21 C22 C23 C24 -2.0(2) . . . . ?
C21 C26 C25 C24 -1.5(3) . . . . ?
C21 C26 C28 C281 -115.20(19) . . . . ?
C21 C26 C28 C282 123.56(19) . . . . ?
O28 N6 C86 C81 -64.8(2) . . . . ?
O28 N6 C86 C85 115.7(2) . . . . ?
C46 C41 C42 N1 -179.10(14) . . . . ?
C46 C41 C42 C43 2.3(2) . . . . ?
C46 C45 C44 N2 -174.33(14) . . . . ?
C46 C45 C44 C43 1.5(2) . . . . ?
C81 C82 C83 C84 0.6(3) . . . . ?
C81 C86 C85 C84 1.4(3) . . . . ?
C71 C76 C78 C781 121.06(18) . . . . ?
C71 C76 C78 C782 -117.02(19) . . . . ?
C71 C76 C75 C74 0.0(3) . . . . ?
C71 C72 C77 C771 -122.1(2) . . . . ?
C71 C72 C77 C772 114.4(2) . . . . ?
C71 C72 C73 C74 3.3(3) . . . . ?
C51 C52 C57 C572 -123.07(18) . . . . ?
C51 C52 C57 C571 114.00(18) . . . . ?
C51 C52 C53 C54 -1.6(3) . . . . ?
C51 C56 C58 C581 113.46(19) . . . . ?
C51 C56 C58 C582 -124.26(18) . . . . ?
C51 C56 C55 C54 1.7(3) . . . . ?
N6 C86 C85 C84 -179.22(18) . . . . ?
C45 C44 C43 C42 0.1(2) . . . . ?
C82 C81 C86 N6 179.29(16) . . . . ?
C82 C81 C86 C85 -1.3(3) . . . . ?
C82 C83 C84 N5 -179.00(16) . . . . ?
C82 C83 C84 C85 -0.6(3) . . . . ?
C83 C84 C85 C86 -0.4(3) . . . . ?
C61 C62 C63 C64 -0.2(3) . . . . ?
C61 C66 C65 C64 0.6(3) . . . . ?
C61 C66 C68 C682 -104.6(2) . . . . ?
C61 C66 C68 C681 133.14(19) . . . . ?
O27 N6 C86 C81 116.3(2) . . . . ?
O27 N6 C86 C85 -63.1(3) . . . . ?
C12 C13 C14 C15 -3.2(3) . . . . ?
C12 C11 C16 C15 -6.6(2) . . . . ?
C12 C11 C16 C18 167.47(15) . . . . ?
C36 C31 C32 C37 169.60(16) . . . . ?
C36 C31 C32 C33 -6.2(3) . . . . ?
C36 C35 C34 C33 -2.6(3) . . . . ?
C76 C71 C72 C77 170.85(16) . . . . ?
C76 C71 C72 C73 -6.7(3) . . . . ?
C13 C12 C11 As1 -165.48(12) . . . . ?
C13 C12 C11 C16 7.0(2) . . . . ?
C13 C12 C17 C172 67.85(19) . . . . ?
C13 C12 C17 C171 -55.76(19) . . . . ?
C13 C14 C15 C16 3.6(3) . . . . ?
C11 C12 C13 C14 -2.0(2) . . . . ?
C11 C12 C17 C172 -112.49(17) . . . . ?
C11 C12 C17 C171 123.90(17) . . . . ?
C11 C16 C15 C14 1.3(2) . . . . ?
C11 C16 C18 C181 -118.71(18) . . . . ?
C11 C16 C18 C182 119.01(18) . . . . ?
C22 C21 C26 C25 -0.3(2) . . . . ?
C22 C21 C26 C28 179.74(16) . . . . ?
C32 C31 C36 C38 -169.98(16) . . . . ?
C32 C31 C36 C35 6.1(3) . . . . ?
C32 C33 C34 C35 2.5(3) . . . . ?
C78 C76 C75 C74 176.23(18) . . . . ?
C67 C62 C63 C64 -178.22(16) . . . . ?
C52 C51 C56 C58 169.60(16) . . . . ?
C52 C51 C56 C55 -7.3(2) . . . . ?
C43 C42 N1 O13 92.3(2) . . . . ?
C43 C42 N1 O14 -88.0(2) . . . . ?
C15 C16 C18 C181 55.4(2) . . . . ?
C15 C16 C18 C182 -66.9(2) . . . . ?
C62 C61 C66 C65 -2.2(2) . . . . ?
C62 C61 C66 C68 176.49(16) . . . . ?
C62 C63 C64 C65 -1.3(3) . . . . ?
C17 C12 C13 C14 177.71(15) . . . . ?
C17 C12 C11 As1 14.9(2) . . . . ?
C17 C12 C11 C16 -172.69(15) . . . . ?
C18 C16 C15 C14 -173.29(16) . . . . ?
C26 C21 C22 C27 -176.42(15) . . . . ?
C26 C21 C22 C23 2.0(2) . . . . ?
C66 C61 C62 C67 179.94(15) . . . . ?
C66 C61 C62 C63 2.0(2) . . . . ?
C66 C65 C64 C63 1.1(3) . . . . ?
C57 C52 C53 C54 173.47(16) . . . . ?
C56 C51 C52 C57 -167.43(15) . . . . ?
C56 C51 C52 C53 7.3(2) . . . . ?
C56 C55 C54 C53 3.8(3) . . . . ?
C58 C56 C55 C54 -175.44(17) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C72 C71 C76 C78 -170.71(16) . . . . ?
C72 C71 C76 C75 5.1(2) . . . . ?
C38 C36 C35 C34 174.79(18) . . . . ?
C271 C27 C22 C21 117.74(18) . . . . ?
C271 C27 C22 C23 -60.73(19) . . . . ?
C55 C56 C58 C581 -69.6(2) . . . . ?
C55 C56 C58 C582 52.6(2) . . . . ?
C55 C54 C53 C52 -3.8(3) . . . . ?
C35 C36 C38 C381 70.9(2) . . . . ?
C35 C36 C38 C382 -52.0(2) . . . . ?
C272 C27 C22 C21 -120.50(18) . . . . ?
C272 C27 C22 C23 61.02(19) . . . . ?
C77 C72 C73 C74 -174.46(19) . . . . ?
C25 C24 C23 C22 0.3(3) . . . . ?
C25 C26 C28 C281 64.9(2) . . . . ?
C25 C26 C28 C282 -56.4(2) . . . . ?
C73 C72 C77 C771 55.5(2) . . . . ?
C73 C72 C77 C772 -68.0(2) . . . . ?
C73 C74 C75 C76 -3.3(3) . . . . ?
C37 C32 C33 C34 -174.31(19) . . . . ?
C53 C52 C57 C572 62.1(2) . . . . ?
C53 C52 C57 C571 -60.8(2) . . . . ?
C86 C81 C82 N4 -177.29(15) . . . . ?
C86 C81 C82 C83 0.3(2) . . . . ?
C65 C66 C68 C682 74.1(2) . . . . ?
C65 C66 C68 C681 -48.2(2) . . . . ?
C68 C66 C65 C64 -178.18(17) . . . . ?
C671 C67 C62 C61 -94.60(19) . . . . ?
C671 C67 C62 C63 83.35(19) . . . . ?
C75 C76 C78 C781 -54.8(2) . . . . ?
C75 C76 C78 C782 67.1(2) . . . . ?
C75 C74 C73 C72 1.6(3) . . . . ?
C28 C26 C25 C24 178.42(17) . . . . ?
C33 C32 C37 C372 60.7(2) . . . . ?
C33 C32 C37 C371 -63.8(2) . . . . ?
C672 C67 C62 C61 139.69(17) . . . . ?
C672 C67 C62 C63 -42.4(2) . . . . ?
C96 C91 C92 C93 -54.3(3) . . . . ?
C91 C96 C95 C94 -57.2(3) . . . . ?
C91 C92 C93 C94 54.9(3) . . . . ?
C92 C93 C94 C95 -55.8(3) . . . . ?
C93 C94 C95 C96 57.0(3) . . . . ?
C95 C96 C91 C92 55.3(3) . . . . ?
C101 C102 C103 C101 -45.9(8) . . . 2_577 ?
C103 C102 C101 C103 44.5(8) . . . 2_577 ?

_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2250581'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;

_vrf_PLAT414_2c                  
;
PROBLEM: Short Intra D-H..H-X       H1       ..H37C     .       1.77 Ang.  
RESPONSE: These H atoms are engaged in a dihydrogen bond.
;
_vrf_PLAT420_2c                  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: This H atom is engaged in a dihydrogen bond; the C-H acts as 
the acceptor.
;
# end Validation Reply Form

_audit_creation_date             2022-07-18
_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         'C36 H52 O P, C F3 O3 S'
_chemical_formula_sum            'C37 H52 F3 O4 P S'
_chemical_formula_weight         680.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H52 P1 S1 O4 F3'
_chemical_oxdiff_usercomment     'Dipp3POH CF3SO3'
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'
P P 0.2955 0.4335 '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'

_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                   14.3959(2)
_cell_length_b                   16.0784(2)
_cell_length_c                   16.8119(2)
_cell_angle_alpha                106.2340(10)
_cell_angle_beta                 99.4490(10)
_cell_angle_gamma                97.5890(10)
_cell_volume                     3619.84(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28873
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.7690
_cell_measurement_theta_min      2.9270
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.86543
_exptl_absorpt_correction_T_min  0.86543
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0573
0 1 1 0.0605
-1 -2 -1 0.0541
-2 -2 1 0.0578
-1 -2 -2 0.0508
0 0 1 0.0473
0 0 -1 0.0515
0 1 -2 0.0385
1 1 -2 0.0401
0 -1 2 0.0452
-2 1 -2 0.0526
2 -1 2 0.0788
0 -1 1 0.0385
0 1 -1 0.0279
2 -2 -1 0.0613

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.059
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 0.0004 -1.9988 0.0328 0.1043 0.1710
-0.0011 0.9993 0.9993 -0.0430 -0.1540 -0.0193
-0.9976 -1.9988 -0.9994 0.0350 0.2838 -0.0796
-1.9976 -1.9993 0.9993 0.0021 0.1795 -0.2505
-0.9973 -1.9986 -1.9990 0.0168 0.3639 -0.0268
-0.0003 -0.0002 0.9996 0.0181 -0.0801 -0.0527
0.0003 0.0002 -0.9996 -0.0181 0.0801 0.0527
-0.0002 1.0000 -1.9996 -0.0974 0.0863 0.1389
0.9992 1.0000 -1.9991 -0.0283 0.0304 0.2044
0.0002 -1.0000 1.9996 0.0974 -0.0863 -0.1389
-1.9992 1.0000 -2.0005 -0.2356 0.1981 0.0080
1.9992 -1.0000 2.0005 0.2356 -0.1981 -0.0080
0.0005 -0.9998 0.9999 0.0792 -0.0062 -0.0862
-0.0005 0.9998 -0.9999 -0.0792 0.0062 0.0862
2.0008 -1.9989 -0.9981 0.2423 0.1160 0.1169

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.801
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  15.00   0.50    0.34    --  -49.41  78.00 -14.00  168
  2  ω     16.00  65.00   0.50    0.34    --   49.41 -78.00-140.00   98
  3  ω    -83.00 -58.00   0.50    1.35    --  -84.25  78.00 -14.00   50
  4  ω   -143.00-117.00   0.50    1.35    --  -84.25 -78.00-140.00   52
  5  ω    105.00 178.00   0.50    1.35    --  105.75  78.00 -14.00  146
  6  ω     52.00  98.00   0.50    1.35    --  105.75 -78.00-140.00   92
  7  ω   -120.00 -87.00   0.50    0.34    --  -49.41 -57.00 -90.00   66
  8  ω   -121.00 -87.00   0.50    0.34    --  -49.41-125.00  60.00   68
  9  ω    -19.00  21.00   0.50    0.34    --  -49.41  19.00   0.00   80
 10  ω   -117.00 -87.00   0.50    0.34    --  -49.41 -57.00 -60.00   60
 11  ω   -118.00 -87.00   0.50    0.34    --  -49.41-125.00 -90.00   62
 12  ω    -41.00  22.00   0.50    0.34    --  -49.41  38.00-120.00  126
 13  ω     -3.00  22.00   0.50    0.34    --  -49.41  19.00-150.00   50
 14  ω     82.00 120.00   0.50    0.34    --   49.41  57.00  30.00   76
 15  ω     84.00 110.00   0.50    0.34    --   49.41  57.00   0.00   52
 16  ω     89.00 118.00   0.50    0.34    --   49.41  57.00 -30.00   58
 17  ω    -40.00 -14.00   0.50    1.35    --  -84.25  38.00  90.00   52
 18  ω    -42.00 -13.00   0.50    1.35    --  -84.25  38.00 150.00   58
 19  ω    -42.00 -13.00   0.50    1.35    --  -84.25  38.00   0.00   58
 20  ω   -153.00-110.00   0.50    1.35    --  -84.25 -77.00-120.00   86
 21  ω    -40.00 -12.00   0.50    1.35    --  -84.25  57.00 -90.00   56
 22  ω    -42.00 -13.00   0.50    1.35    --  -84.25  38.00-180.00   58
 23  ω    114.00 158.00   0.50    1.35    --  105.75  77.00 -60.00   88
 24  ω     71.00 106.00   0.50    1.35    --  105.75 -99.00   0.00   70
 25  ω     34.00  68.00   0.50    1.35    --  105.75 -99.00   0.00   68
 26  ω    107.00 173.00   0.50    1.35    --  105.75  38.00  60.00  132
 27  ω     34.00  59.00   0.50    1.35    --  105.75 -57.00 -30.00   50
 28  ω     76.00 106.00   0.50    1.35    --  105.75 -99.00  30.00   60
 29  ω     40.00  66.00   0.50    1.35    --  105.75 -57.00 120.00   52
 30  ω     34.00 104.00   0.50    1.35    --  105.75 -77.00  30.00  140
 31  ω     35.00 104.00   0.50    1.35    --  105.75 -99.00-150.00  138
 32  ω     35.00  60.00   0.50    1.35    --  105.75 -77.00   0.00   50
 33  ω     35.00  66.00   0.50    1.35    --  105.75 -57.00  30.00   62
 34  ω     81.00 106.00   0.50    1.35    --  105.75 -99.00 120.00   50
 35  ω     98.00 137.00   0.50    1.35    --  105.75  19.00 120.00   78
 36  ω    141.00 167.00   0.50    1.35    --  105.75  19.00 120.00   52
 37  ω    107.00 135.00   0.50    1.35    --  105.75  38.00 -30.00   56
 38  ω     41.00  76.00   0.50    1.35    --  105.75 -99.00 120.00   70
 39  ω    140.00 178.00   0.50    1.35    --  105.75  19.00 -90.00   76
 40  ω     59.00 108.00   0.50    1.35    --  105.75-125.00 150.00   98
 41  ω     66.00 103.00   0.50    1.35    --  105.75 -77.00 -90.00   74
 42  ω     35.00  60.00   0.50    1.35    --  105.75 -77.00 -90.00   50
 43  ω     67.00 105.00   0.50    1.35    --  105.75 -99.00 -60.00   76
 44  ω     48.00 102.00   0.50    1.35    --  105.75 -77.00 120.00  108
 45  ω     77.00 111.00   0.50    1.35    --  105.75-125.00-120.00   68
 46  ω    149.00 174.00   0.50    1.35    --  105.75  38.00 -30.00   50
 47  ω     38.00  74.00   0.50    1.35    --  105.75-125.00-120.00   72
 48  ω     39.00  65.00   0.50    1.35    --  105.75 -99.00 -60.00   52
 49  ω     41.00  66.00   0.50    1.35    --  105.75 -57.00 -90.00   50
 50  ω     70.00  95.00   0.50    1.35    --  105.75 -77.00   0.00   50
 51  ω     36.00  61.00   0.50    1.35    --  105.75 -99.00  60.00   50
 52  ω     99.00 130.00   0.50    1.35    --  105.75  19.00 -90.00   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      0.0691308000
_diffrn_orient_matrix_UB_12      -0.0610633000
_diffrn_orient_matrix_UB_13      0.0181494000
_diffrn_orient_matrix_UB_21      -0.0559057000
_diffrn_orient_matrix_UB_22      -0.0739893000
_diffrn_orient_matrix_UB_23      -0.0801477000
_diffrn_orient_matrix_UB_31      0.0655392000
_diffrn_orient_matrix_UB_32      0.0334708000
_diffrn_orient_matrix_UB_33      -0.0527403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11427
_reflns_number_total             12911
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12911
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.038
_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)+(0.0691P)²+2.0564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 O6-C8 \\sim O6A-C8A
 with sigma of 0.04
 S2-O8 \\sim S2A-O7A
 with sigma of 0.02
 S2-O6 \\sim S2A-O6A
 with sigma of 0.02
 S2-O7 \\sim S2A-O9
 with sigma of 0.02
 S2-C8 \\sim S2A-C8A
 with sigma of 0.02
 F6-F5 \\sim F4A-F5A
 with sigma of 0.04
 O7-C8 \\sim O9-C8A
 with sigma of 0.04
 F5-F4 \\sim F5A-F6A
 with sigma of 0.04
 F6-C8 \\sim F4A-C8A
 with sigma of 0.02
 F5-C8 \\sim F5A-C8A
 with sigma of 0.02
 F4-C8 \\sim F6A-C8A
 with sigma of 0.02
 F6-F4 \\sim F4A-F6A
 with sigma of 0.04
 O6-O7 \\sim O6A-O9
 with sigma of 0.04
 S2-F6 \\sim S2A-F4A
 with sigma of 0.04
 S2-F5 \\sim S2A-F5A
 with sigma of 0.04
 S2-F4 \\sim S2A-F6A
 with sigma of 0.04
 O8-O6 \\sim O7A-O6A
 with sigma of 0.04
 O8-O7 \\sim O7A-O9
 with sigma of 0.04
 O8-C8 \\sim O7A-C8A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2A \\sim O7A \\sim O6A \\sim O9 \\sim C8A \\sim F6A \\sim F4A \\sim F5A \\sim
O8 \\sim O7 \\sim O6 \\sim C8 \\sim F6 \\sim F5 \\sim F4 \\sim S2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O8, O7, O6, C8, F6, F5, F4, O7A, O6A, O9, C8A, F6A, F4A, F5A, S2A, S2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S2A)=Sof(O6A)=Sof(O7A)=Sof(O9)=Sof(C8A)=Sof(F6A)=Sof(F4A)=Sof(F5A)=1-
 FVAR(1)
 Sof(S2)=Sof(O8)=Sof(F6)=Sof(F5)=Sof(O6)=Sof(O7)=Sof(F4)=Sof(C8)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C17(H17), C37(H37), C57(H57), C28(H28), C68(H68), C67(H67),
 C58(H58), C47(H47), C27(H27), C38(H38), C48(H48)
6.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C53(H53), C55(H55), C54(H54), C65(H65), C15(H15), C13(H13),
 C63(H63), C23(H23), C14(H14), C24(H24), C25(H25), C35(H35), C43(H43), C34(H34),
  C33(H33), C45(H45), C44(H44)
6.c Tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
6.d Idealised Me refined as rotating group:
 C182(H18A,H18B,H18C), C282(H28A,H28B,H28C), C682(H68A,H68B,H68C), C181(H18D,
 H18E,H18F), C571(H57A,H57B,H57C), C371(H37A,H37B,H37C), C572(H57D,H57E,H57F),
 C382(H38A,H38B,H38C), C172(H17A,H17B,H17C), C671(H67A,H67B,H67C), C381(H38D,
 H38E,H38F), C672(H67D,H67E,H67F), C281(H28D,H28E,H28F), C472(H47A,H47B,H47C),
 C481(H48A,H48B,H48C), C171(H17D,H17E,H17F), C271(H27A,H27B,H27C), C582(H58A,
 H58B,H58C), C681(H68D,H68E,H68F), C372(H37D,H37E,H37F), C581(H58D,H58E,H58F),
 C471(H47D,H47E,H47F), C272(H27D,H27E,H27F), C482(H48D,H48E,H48F)
;
_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
P1 P 1.25208(3) 0.64837(3) 0.43356(3) 0.01871(11) Uani 1 1 d . . . . .
P2 P 0.76888(3) 0.86096(3) 0.12943(3) 0.01995(11) Uani 1 1 d . . . . .
S1 S 1.16985(4) 1.12005(3) 0.39195(3) 0.03058(12) Uani 1 1 d . . . . .
S2 S 0.19538(6) 0.64463(5) -0.03806(5) 0.0284(2) Uani 0.798(3) 1 d D U P A 1
F1 F 1.29108(8) 1.16702(8) 0.30438(7) 0.0364(3) Uani 1 1 d . . . . .
O1 O 1.26390(9) 0.62772(8) 0.52138(8) 0.0250(3) Uani 1 1 d . . . . .
H1 H 1.251644 0.572915 0.512268 0.037 Uiso 1 1 calc R U . . .
O2 O 0.86757(9) 0.91185(9) 0.19173(8) 0.0284(3) Uani 1 1 d . . . . .
H2 H 0.911965 0.886152 0.176907 0.043 Uiso 1 1 calc R U . . .
F3 F 1.14574(10) 1.12720(12) 0.23550(9) 0.0608(4) Uani 1 1 d . . . . .
F2 F 1.22613(13) 1.03009(9) 0.25760(9) 0.0570(4) Uani 1 1 d . . . . .
O4 O 1.24748(11) 1.09673(10) 0.44196(9) 0.0391(3) Uani 1 1 d . . . . .
O8 O 0.1057(5) 0.5867(4) -0.0567(5) 0.0405(12) Uani 0.798(3) 1 d D U P A 1
F6 F 0.3083(4) 0.6863(4) -0.1346(5) 0.0671(13) Uani 0.798(3) 1 d D U P A 1
F5 F 0.2258(4) 0.5542(3) -0.1843(3) 0.0740(13) Uani 0.798(3) 1 d D U P A 1
O5 O 1.08188(11) 1.05741(12) 0.36699(12) 0.0516(4) Uani 1 1 d . . . . .
O6 O 0.1942(3) 0.7375(2) -0.0034(2) 0.0442(7) Uani 0.798(3) 1 d D U P A 1
O7 O 0.27462(14) 0.61437(12) 0.00339(12) 0.0368(5) Uani 0.798(3) 1 d D U P A 1
O3 O 1.16112(16) 1.21078(12) 0.41911(14) 0.0634(6) Uani 1 1 d . . . . .
C31 C 1.20079(12) 0.54085(11) 0.35631(11) 0.0211(3) Uani 1 1 d . . . . .
C61 C 0.74170(12) 0.93127(11) 0.06403(11) 0.0204(3) Uani 1 1 d . . . . .
C52 C 0.59855(13) 0.87738(11) 0.19168(11) 0.0216(4) Uani 1 1 d . . . . .
C56 C 0.73430(13) 0.84814(11) 0.28395(11) 0.0223(4) Uani 1 1 d . . . . .
C51 C 0.69146(12) 0.85708(11) 0.20472(10) 0.0199(3) Uani 1 1 d . . . . .
C16 C 1.10433(12) 0.72101(11) 0.49739(11) 0.0212(3) Uani 1 1 d . . . . .
C26 C 1.41201(13) 0.66156(11) 0.35675(12) 0.0235(4) Uani 1 1 d . . . . .
C11 C 1.17656(12) 0.73126(11) 0.45054(11) 0.0204(3) Uani 1 1 d . . . . .
C64 C 0.74349(13) 1.04193(13) -0.03689(13) 0.0277(4) Uani 1 1 d . . . . .
H64 H 0.747769 1.079289 -0.071569 0.033 Uiso 1 1 calc R U . . .
C32 C 1.23392(13) 0.46673(12) 0.37339(12) 0.0244(4) Uani 1 1 d . . . . .
C12 C 1.20031(13) 0.81145(12) 0.43223(11) 0.0238(4) Uani 1 1 d . . . . .
C46 C 0.74358(15) 0.67520(12) 0.06140(11) 0.0287(4) Uani 1 1 d . . . . .
C53 C 0.55457(13) 0.89727(12) 0.26114(12) 0.0256(4) Uani 1 1 d . . . . .
H53 H 0.492566 0.911891 0.253932 0.031 Uiso 1 1 calc R U . . .
C41 C 0.79910(13) 0.75829(12) 0.07174(11) 0.0231(4) Uani 1 1 d . . . . .
C42 C 0.88993(14) 0.76490(13) 0.04758(11) 0.0272(4) Uani 1 1 d . . . . .
C55 C 0.68679(14) 0.87073(12) 0.35055(11) 0.0250(4) Uani 1 1 d . . . . .
H55 H 0.715665 0.868549 0.404778 0.030 Uiso 1 1 calc R U . . .
C36 C 1.12438(13) 0.52973(12) 0.28723(11) 0.0242(4) Uani 1 1 d . . . . .
C54 C 0.59906(14) 0.89616(12) 0.33977(12) 0.0273(4) Uani 1 1 d . . . . .
H54 H 0.569196 0.912954 0.386669 0.033 Uiso 1 1 calc R U . . .
C18 C 1.06403(13) 0.63570(12) 0.51399(11) 0.0239(4) Uani 1 1 d . . . . .
H18 H 1.091921 0.586724 0.481107 0.029 Uiso 1 1 calc R U . . .
C62 C 0.70655(12) 0.89505(12) -0.02467(11) 0.0233(4) Uani 1 1 d . . . . .
C21 C 1.37531(12) 0.69001(11) 0.43150(11) 0.0211(3) Uani 1 1 d . . . . .
C17 C 1.25795(14) 0.82199(13) 0.36627(12) 0.0277(4) Uani 1 1 d . . . . .
H17 H 1.279839 0.765206 0.343427 0.033 Uiso 1 1 calc R U . . .
C65 C 0.76977(13) 1.07729(12) 0.05001(12) 0.0258(4) Uani 1 1 d . . . . .
H65 H 0.788317 1.139419 0.074568 0.031 Uiso 1 1 calc R U . . .
C37 C 1.32471(14) 0.47003(12) 0.43704(12) 0.0276(4) Uani 1 1 d . . . . .
H37 H 1.359200 0.532738 0.460801 0.033 Uiso 1 1 calc R U . . .
C57 C 0.54018(13) 0.87356(13) 0.10646(12) 0.0260(4) Uani 1 1 d . . . . .
H57 H 0.579186 0.854483 0.062931 0.031 Uiso 1 1 calc R U . . .
C15 C 1.06515(13) 0.79437(12) 0.53142(12) 0.0254(4) Uani 1 1 d . . . . .
H15 H 1.016381 0.788741 0.562424 0.031 Uiso 1 1 calc R U . . .
C66 C 0.76979(12) 1.02398(12) 0.10285(11) 0.0223(4) Uani 1 1 d . . . . .
C28 C 1.35075(14) 0.62383(13) 0.26773(12) 0.0271(4) Uani 1 1 d . . . . .
H28 H 1.282205 0.622555 0.272257 0.033 Uiso 1 1 calc R U . . .
C13 C 1.16082(14) 0.88322(12) 0.47080(13) 0.0280(4) Uani 1 1 d . . . . .
H13 H 1.179157 0.938518 0.462259 0.034 Uiso 1 1 calc R U . . .
C22 C 1.43688(13) 0.74246(11) 0.50935(12) 0.0240(4) Uani 1 1 d . . . . .
F4 F 0.15701(15) 0.66171(17) -0.18955(13) 0.0729(7) Uani 0.798(3) 1 d D U P A 1
C68 C 0.80048(14) 1.07110(12) 0.19837(12) 0.0273(4) Uani 1 1 d . . . . .
H68 H 0.790389 1.026227 0.228531 0.033 Uiso 1 1 calc R U . . .
C63 C 0.71081(13) 0.95196(13) -0.07383(12) 0.0267(4) Uani 1 1 d . . . . .
H63 H 0.690936 0.928592 -0.133732 0.032 Uiso 1 1 calc R U . . .
C23 C 1.53493(14) 0.75832(13) 0.51177(13) 0.0289(4) Uani 1 1 d . . . . .
H23 H 1.577340 0.793517 0.563199 0.035 Uiso 1 1 calc R U . . .
C14 C 1.09563(14) 0.87508(12) 0.52109(13) 0.0293(4) Uani 1 1 d . . . . .
H14 H 1.071591 0.925212 0.548742 0.035 Uiso 1 1 calc R U . . .
C24 C 1.57221(14) 0.72440(13) 0.44162(13) 0.0306(4) Uani 1 1 d . . . . .
H24 H 1.639653 0.733079 0.446003 0.037 Uiso 1 1 calc R U . . .
C25 C 1.51131(14) 0.67782(13) 0.36508(13) 0.0288(4) Uani 1 1 d . . . . .
H25 H 1.537672 0.656245 0.316769 0.035 Uiso 1 1 calc R U . . .
C67 C 0.65471(14) 0.80003(13) -0.06933(12) 0.0285(4) Uani 1 1 d . . . . .
H67 H 0.649819 0.770331 -0.024855 0.034 Uiso 1 1 calc R U . . .
C35 C 1.07526(14) 0.44426(14) 0.24172(13) 0.0322(4) Uani 1 1 d . . . . .
H35 H 1.022897 0.435519 0.195887 0.039 Uiso 1 1 calc R U . . .
C43 C 0.92629(16) 0.68787(15) 0.02269(13) 0.0357(5) Uani 1 1 d . . . . .
H43 H 0.986897 0.690610 0.007155 0.043 Uiso 1 1 calc R U . . .
C58 C 0.82601(14) 0.81236(13) 0.30251(12) 0.0296(4) Uani 1 1 d . . . . .
H58 H 0.846466 0.788316 0.247877 0.036 Uiso 1 1 calc R U . . .
C182 C 1.09119(15) 0.64338(13) 0.60855(12) 0.0299(4) Uani 1 1 d . . . . .
H18A H 1.068770 0.586594 0.616503 0.045 Uiso 1 1 calc R U . . .
H18B H 1.061095 0.688691 0.641402 0.045 Uiso 1 1 calc R U . . .
H18C H 1.161011 0.659761 0.627962 0.045 Uiso 1 1 calc R U . . .
C34 C 1.10187(15) 0.37243(13) 0.26251(14) 0.0348(5) Uani 1 1 d . . . . .
H34 H 1.065527 0.315060 0.232940 0.042 Uiso 1 1 calc R U . . .
C33 C 1.18108(15) 0.38316(13) 0.32611(13) 0.0311(4) Uani 1 1 d . . . . .
H33 H 1.199864 0.332614 0.337817 0.037 Uiso 1 1 calc R U . . .
C282 C 1.37453(15) 0.68570(15) 0.21544(13) 0.0350(5) Uani 1 1 d . . . . .
H28A H 1.440438 0.685816 0.207390 0.052 Uiso 1 1 calc R U . . .
H28B H 1.368110 0.745644 0.245614 0.052 Uiso 1 1 calc R U . . .
H28C H 1.330158 0.664955 0.160084 0.052 Uiso 1 1 calc R U . . .
C47 C 0.95060(14) 0.85007(14) 0.04552(12) 0.0306(4) Uani 1 1 d . . . . .
H47 H 0.913606 0.898727 0.059752 0.037 Uiso 1 1 calc R U . . .
C27 C 1.40535(14) 0.78408(12) 0.59173(12) 0.0281(4) Uani 1 1 d . . . . .
H27 H 1.333745 0.775027 0.579332 0.034 Uiso 1 1 calc R U . . .
C682 C 0.90747(14) 1.11272(13) 0.22199(13) 0.0325(4) Uani 1 1 d . . . . .
H68A H 0.944574 1.067957 0.199682 0.049 Uiso 1 1 calc R U . . .
H68B H 0.928212 1.135818 0.283817 0.049 Uiso 1 1 calc R U . . .
H68C H 0.917928 1.160956 0.197563 0.049 Uiso 1 1 calc R U . . .
C181 C 0.95420(14) 0.61162(13) 0.48531(13) 0.0306(4) Uani 1 1 d . . . . .
H18D H 0.925683 0.659408 0.516326 0.046 Uiso 1 1 calc R U . . .
H18E H 0.930902 0.557053 0.496950 0.046 Uiso 1 1 calc R U . . .
H18F H 0.936041 0.603057 0.424376 0.046 Uiso 1 1 calc R U . . .
C38 C 1.09654(14) 0.60454(13) 0.25488(11) 0.0269(4) Uani 1 1 d . . . . .
H38 H 1.143227 0.659760 0.288990 0.032 Uiso 1 1 calc R U . . .
C571 C 0.51656(14) 0.96274(14) 0.10376(14) 0.0334(4) Uani 1 1 d . . . . .
H57A H 0.485522 0.986663 0.150646 0.050 Uiso 1 1 calc R U . . .
H57B H 0.473201 0.955189 0.049776 0.050 Uiso 1 1 calc R U . . .
H57C H 0.575802 1.003581 0.109124 0.050 Uiso 1 1 calc R U . . .
C7 C 1.20947(14) 1.11034(13) 0.29252(12) 0.0305(4) Uani 1 1 d . . . . .
C371 C 1.30108(15) 0.43868(14) 0.51140(14) 0.0348(4) Uani 1 1 d . . . . .
H37A H 1.360544 0.444607 0.552138 0.052 Uiso 1 1 calc R U . . .
H37B H 1.268693 0.376750 0.489838 0.052 Uiso 1 1 calc R U . . .
H37C H 1.258982 0.474774 0.539477 0.052 Uiso 1 1 calc R U . . .
C572 C 0.44692(14) 0.80452(15) 0.08186(13) 0.0342(5) Uani 1 1 d . . . . .
H57D H 0.462331 0.747457 0.083806 0.051 Uiso 1 1 calc R U . . .
H57E H 0.413526 0.798890 0.024367 0.051 Uiso 1 1 calc R U . . .
H57F H 0.405570 0.823305 0.121737 0.051 Uiso 1 1 calc R U . . .
C382 C 1.10341(15) 0.58713(14) 0.16134(12) 0.0332(4) Uani 1 1 d . . . . .
H38A H 1.097259 0.640445 0.145097 0.050 Uiso 1 1 calc R U . . .
H38B H 1.051796 0.538636 0.125497 0.050 Uiso 1 1 calc R U . . .
H38C H 1.165551 0.571217 0.153935 0.050 Uiso 1 1 calc R U . . .
C48 C 0.63882(15) 0.66074(13) 0.06846(12) 0.0324(4) Uani 1 1 d . . . . .
H48 H 0.618531 0.719362 0.081617 0.039 Uiso 1 1 calc R U . . .
C45 C 0.78511(17) 0.60083(13) 0.03683(13) 0.0372(5) Uani 1 1 d . . . . .
H45 H 0.750002 0.544510 0.031505 0.045 Uiso 1 1 calc R U . . .
C172 C 1.19129(16) 0.83829(15) 0.29260(14) 0.0362(5) Uani 1 1 d . . . . .
H17A H 1.224563 0.836305 0.245894 0.054 Uiso 1 1 calc R U . . .
H17B H 1.173818 0.896343 0.312230 0.054 Uiso 1 1 calc R U . . .
H17C H 1.133168 0.792587 0.272881 0.054 Uiso 1 1 calc R U . . .
C671 C 0.55185(15) 0.79931(15) -0.11376(13) 0.0372(5) Uani 1 1 d . . . . .
H67A H 0.521058 0.837197 -0.073737 0.056 Uiso 1 1 calc R U . . .
H67B H 0.515017 0.738908 -0.133465 0.056 Uiso 1 1 calc R U . . .
H67C H 0.554107 0.821356 -0.162308 0.056 Uiso 1 1 calc R U . . .
C381 C 0.99625(15) 0.62045(16) 0.26458(13) 0.0373(5) Uani 1 1 d . . . . .
H38D H 0.949456 0.565896 0.235004 0.056 Uiso 1 1 calc R U . . .
H38E H 0.980795 0.666840 0.240111 0.056 Uiso 1 1 calc R U . . .
H38F H 0.994077 0.638820 0.324847 0.056 Uiso 1 1 calc R U . . .
C672 C 0.70621(17) 0.74619(14) -0.13287(12) 0.0361(5) Uani 1 1 d . . . . .
H67D H 0.719478 0.777748 -0.173115 0.054 Uiso 1 1 calc R U . . .
H67E H 0.665373 0.688555 -0.163682 0.054 Uiso 1 1 calc R U . . .
H67F H 0.766674 0.737878 -0.102419 0.054 Uiso 1 1 calc R U . . .
C281 C 1.36055(17) 0.52981(14) 0.22133(13) 0.0372(5) Uani 1 1 d . . . . .
H28D H 1.334650 0.489207 0.249689 0.056 Uiso 1 1 calc R U . . .
H28E H 1.428380 0.527548 0.222115 0.056 Uiso 1 1 calc R U . . .
H28F H 1.324893 0.512514 0.162521 0.056 Uiso 1 1 calc R U . . .
C472 C 1.04604(15) 0.87575(16) 0.11116(14) 0.0373(5) Uani 1 1 d . . . . .
H47A H 1.086116 0.831705 0.094928 0.056 Uiso 1 1 calc R U . . .
H47B H 1.033133 0.878172 0.167136 0.056 Uiso 1 1 calc R U . . .
H47C H 1.079565 0.933693 0.113173 0.056 Uiso 1 1 calc R U . . .
C44 C 0.87589(18) 0.60740(14) 0.02014(13) 0.0397(5) Uani 1 1 d . . . . .
H44 H 0.904035 0.556368 0.006811 0.048 Uiso 1 1 calc R U . . .
C481 C 0.57526(17) 0.60122(14) -0.01622(14) 0.0397(5) Uani 1 1 d . . . . .
H48A H 0.589120 0.624246 -0.062034 0.060 Uiso 1 1 calc R U . . .
H48B H 0.507645 0.600185 -0.013524 0.060 Uiso 1 1 calc R U . . .
H48C H 0.588456 0.541248 -0.027145 0.060 Uiso 1 1 calc R U . . .
C171 C 1.34630(15) 0.89549(14) 0.40086(15) 0.0364(5) Uani 1 1 d . . . . .
H17D H 1.327335 0.950809 0.428971 0.055 Uiso 1 1 calc R U . . .
H17E H 1.375887 0.902595 0.354079 0.055 Uiso 1 1 calc R U . . .
H17F H 1.392431 0.880281 0.441753 0.055 Uiso 1 1 calc R U . . .
C271 C 1.43710(15) 0.73932(15) 0.65859(12) 0.0341(4) Uani 1 1 d . . . . .
H27A H 1.410867 0.762816 0.708743 0.051 Uiso 1 1 calc R U . . .
H27B H 1.507268 0.751045 0.674615 0.051 Uiso 1 1 calc R U . . .
H27C H 1.413424 0.675559 0.635060 0.051 Uiso 1 1 calc R U . . .
C582 C 0.80872(17) 0.73698(15) 0.34212(15) 0.0405(5) Uani 1 1 d . . . . .
H58A H 0.796239 0.760993 0.398876 0.061 Uiso 1 1 calc R U . . .
H58B H 0.865634 0.709771 0.346181 0.061 Uiso 1 1 calc R U . . .
H58C H 0.753332 0.692482 0.306358 0.061 Uiso 1 1 calc R U . . .
C681 C 0.74119(17) 1.14218(15) 0.22846(15) 0.0406(5) Uani 1 1 d . . . . .
H68D H 0.752054 1.188079 0.201236 0.061 Uiso 1 1 calc R U . . .
H68E H 0.760766 1.168451 0.290123 0.061 Uiso 1 1 calc R U . . .
H68F H 0.672964 1.115286 0.213184 0.061 Uiso 1 1 calc R U . . .
C372 C 1.39277(16) 0.41466(15) 0.39464(15) 0.0393(5) Uani 1 1 d . . . . .
H37D H 1.360123 0.352942 0.369976 0.059 Uiso 1 1 calc R U . . .
H37E H 1.450104 0.418768 0.437070 0.059 Uiso 1 1 calc R U . . .
H37F H 1.411452 0.437002 0.349853 0.059 Uiso 1 1 calc R U . . .
C581 C 0.90772(16) 0.88396(17) 0.36306(13) 0.0402(5) Uani 1 1 d . . . . .
H58D H 0.917247 0.933882 0.340728 0.060 Uiso 1 1 calc R U . . .
H58E H 0.966775 0.859973 0.368405 0.060 Uiso 1 1 calc R U . . .
H58F H 0.891499 0.903895 0.418841 0.060 Uiso 1 1 calc R U . . .
C471 C 0.97239(17) 0.84123(17) -0.04291(14) 0.0429(5) Uani 1 1 d . . . . .
H47D H 1.009542 0.897103 -0.042388 0.064 Uiso 1 1 calc R U . . .
H47E H 0.912060 0.826673 -0.084930 0.064 Uiso 1 1 calc R U . . .
H47F H 1.009411 0.794276 -0.057653 0.064 Uiso 1 1 calc R U . . .
C272 C 1.44503(19) 0.88346(15) 0.62715(16) 0.0468(6) Uani 1 1 d . . . . .
H27D H 1.515175 0.893624 0.642533 0.070 Uiso 1 1 calc R U . . .
H27E H 1.419841 0.908662 0.677517 0.070 Uiso 1 1 calc R U . . .
H27F H 1.425434 0.911650 0.584043 0.070 Uiso 1 1 calc R U . . .
C482 C 0.6221(2) 0.62103(16) 0.13873(14) 0.0463(6) Uani 1 1 d . . . . .
H48D H 0.650169 0.567819 0.131909 0.069 Uiso 1 1 calc R U . . .
H48E H 0.553043 0.605701 0.135325 0.069 Uiso 1 1 calc R U . . .
H48F H 0.652282 0.664104 0.194012 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2236(2) 0.6357(2) -0.14153(19) 0.0455(7) Uani 0.798(3) 1 d D U P A 1
S2A S 0.1658(3) 0.6677(3) -0.0637(3) 0.0524(10) Uani 0.202(3) 1 d D U P A 2
O6A O 0.2117(13) 0.7280(10) 0.0207(8) 0.055(3) Uani 0.202(3) 1 d D U P A 2
O7A O 0.1160(6) 0.6994(5) -0.1240(6) 0.053(2) Uani 0.202(3) 1 d D U P A 2
O9 O 0.1052(18) 0.5856(16) -0.066(2) 0.043(4) Uani 0.202(3) 1 d D U P A 2
C8A C 0.2665(8) 0.6289(8) -0.1068(9) 0.0540(19) Uani 0.202(3) 1 d D U P A 2
F6A F 0.3142(14) 0.6916(12) -0.1307(16) 0.048(3) Uani 0.202(3) 1 d D U P A 2
F4A F 0.3240(6) 0.6022(5) -0.0522(6) 0.071(2) Uani 0.202(3) 1 d D U P A 2
F5A F 0.2416(18) 0.5572(12) -0.1743(13) 0.069(4) Uani 0.202(3) 1 d D 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
P1 O1 1.5893(12) . ?
P1 C31 1.8202(18) . ?
P1 C11 1.8198(17) . ?
P1 C21 1.8209(18) . ?
P2 O2 1.5844(14) . ?
P2 C61 1.8195(17) . ?
P2 C51 1.8267(17) . ?
P2 C41 1.8132(18) . ?
S1 O4 1.4405(16) . ?
S1 O5 1.4307(17) . ?
S1 O3 1.4307(17) . ?
S1 C7 1.826(2) . ?
S2 O8 1.421(5) . ?
S2 O6 1.447(3) . ?
S2 O7 1.449(2) . ?
S2 C8 1.822(3) . ?
F1 C7 1.338(2) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
F3 C7 1.325(2) . ?
F2 C7 1.331(3) . ?
F6 C8 1.342(6) . ?
F5 C8 1.314(5) . ?
C31 C32 1.424(3) . ?
C31 C36 1.415(3) . ?
C61 C62 1.417(3) . ?
C61 C66 1.422(2) . ?
C52 C51 1.415(3) . ?
C52 C53 1.398(2) . ?
C52 C57 1.518(3) . ?
C56 C51 1.427(2) . ?
C56 C55 1.394(2) . ?
C56 C58 1.529(3) . ?
C16 C11 1.423(2) . ?
C16 C18 1.534(2) . ?
C16 C15 1.393(2) . ?
C26 C21 1.424(2) . ?
C26 C28 1.518(3) . ?
C26 C25 1.395(3) . ?
C11 C12 1.419(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(3) . ?
C64 C63 1.386(3) . ?
C32 C37 1.532(3) . ?
C32 C33 1.396(3) . ?
C12 C17 1.522(2) . ?
C12 C13 1.397(3) . ?
C46 C41 1.413(3) . ?
C46 C48 1.524(3) . ?
C46 C45 1.397(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(3) . ?
C41 C42 1.431(3) . ?
C42 C43 1.391(3) . ?
C42 C47 1.536(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.378(3) . ?
C36 C35 1.397(3) . ?
C36 C38 1.525(3) . ?
C54 H54 0.9500 . ?
C18 H18 1.0000 . ?
C18 C182 1.539(3) . ?
C18 C181 1.538(3) . ?
C62 C63 1.396(3) . ?
C62 C67 1.526(3) . ?
C21 C22 1.419(3) . ?
C17 H17 1.0000 . ?
C17 C172 1.543(3) . ?
C17 C171 1.526(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(3) . ?
C37 H37 1.0000 . ?
C37 C371 1.543(3) . ?
C37 C372 1.538(3) . ?
C57 H57 1.0000 . ?
C57 C571 1.528(3) . ?
C57 C572 1.540(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(3) . ?
C66 C68 1.532(3) . ?
C28 H28 1.0000 . ?
C28 C282 1.542(3) . ?
C28 C281 1.532(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.530(3) . ?
F4 C8 1.336(4) . ?
C68 H68 1.0000 . ?
C68 C682 1.535(3) . ?
C68 C681 1.538(3) . ?
C63 H63 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C25 H25 0.9500 . ?
C67 H67 1.0000 . ?
C67 C671 1.542(3) . ?
C67 C672 1.534(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C58 H58 1.0000 . ?
C58 C582 1.549(3) . ?
C58 C581 1.529(3) . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C472 1.541(3) . ?
C47 C471 1.541(3) . ?
C27 H27 1.0000 . ?
C27 C271 1.536(3) . ?
C27 C272 1.533(3) . ?
C682 H68A 0.9800 . ?
C682 H68B 0.9800 . ?
C682 H68C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C38 H38 1.0000 . ?
C38 C382 1.540(3) . ?
C38 C381 1.526(3) . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C382 H38A 0.9800 . ?
C382 H38B 0.9800 . ?
C382 H38C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C481 1.536(3) . ?
C48 C482 1.528(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.378(3) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C381 H38D 0.9800 . ?
C381 H38E 0.9800 . ?
C381 H38F 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C472 H47A 0.9800 . ?
C472 H47B 0.9800 . ?
C472 H47C 0.9800 . ?
C44 H44 0.9500 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C582 H58A 0.9800 . ?
C582 H58B 0.9800 . ?
C582 H58C 0.9800 . ?
C681 H68D 0.9800 . ?
C681 H68E 0.9800 . ?
C681 H68F 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C581 H58D 0.9800 . ?
C581 H58E 0.9800 . ?
C581 H58F 0.9800 . ?
C471 H47D 0.9800 . ?
C471 H47E 0.9800 . ?
C471 H47F 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
S2A O6A 1.464(12) . ?
S2A O7A 1.395(10) . ?
S2A O9 1.470(16) . ?
S2A C8A 1.830(11) . ?
C8A F6A 1.336(16) . ?
C8A F4A 1.333(14) . ?
C8A F5A 1.331(15) . ?

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 P1 C31 103.07(7) . . ?
O1 P1 C11 101.00(7) . . ?
O1 P1 C21 102.32(8) . . ?
C31 P1 C21 114.07(8) . . ?
C11 P1 C31 118.21(8) . . ?
C11 P1 C21 114.85(8) . . ?
O2 P2 C61 104.22(8) . . ?
O2 P2 C51 100.98(7) . . ?
O2 P2 C41 102.65(8) . . ?
C61 P2 C51 114.94(8) . . ?
C41 P2 C61 113.30(8) . . ?
C41 P2 C51 117.89(8) . . ?
O4 S1 C7 102.49(9) . . ?
O5 S1 O4 114.66(10) . . ?
O5 S1 O3 115.73(12) . . ?
O5 S1 C7 103.53(10) . . ?
O3 S1 O4 115.48(12) . . ?
O3 S1 C7 102.17(10) . . ?
O8 S2 O6 115.7(4) . . ?
O8 S2 O7 114.0(3) . . ?
O8 S2 C8 104.1(3) . . ?
O6 S2 O7 114.97(17) . . ?
O6 S2 C8 103.40(19) . . ?
O7 S2 C8 102.26(15) . . ?
P1 O1 H1 109.5 . . ?
P2 O2 H2 109.5 . . ?
C32 C31 P1 116.85(14) . . ?
C36 C31 P1 121.85(13) . . ?
C36 C31 C32 120.97(16) . . ?
C62 C61 P2 121.05(13) . . ?
C62 C61 C66 120.89(16) . . ?
C66 C61 P2 117.46(13) . . ?
C51 C52 C57 124.77(15) . . ?
C53 C52 C51 117.91(16) . . ?
C53 C52 C57 117.20(16) . . ?
C51 C56 C58 126.28(15) . . ?
C55 C56 C51 117.57(16) . . ?
C55 C56 C58 116.10(16) . . ?
C52 C51 P2 121.45(13) . . ?
C52 C51 C56 120.71(15) . . ?
C56 C51 P2 116.95(13) . . ?
C11 C16 C18 126.09(15) . . ?
C15 C16 C11 117.97(16) . . ?
C15 C16 C18 115.94(15) . . ?
C21 C26 C28 124.52(16) . . ?
C25 C26 C21 117.59(17) . . ?
C25 C26 C28 117.54(16) . . ?
C16 C11 P1 117.71(13) . . ?
C12 C11 P1 120.85(13) . . ?
C12 C11 C16 120.36(15) . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C63 120.15(16) . . ?
C63 C64 H64 119.9 . . ?
C31 C32 C37 125.83(16) . . ?
C33 C32 C31 117.44(17) . . ?
C33 C32 C37 116.69(16) . . ?
C11 C12 C17 124.16(16) . . ?
C13 C12 C11 118.27(16) . . ?
C13 C12 C17 117.26(16) . . ?
C41 C46 C48 124.19(17) . . ?
C45 C46 C41 117.81(19) . . ?
C45 C46 C48 117.81(18) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.51(17) . . ?
C54 C53 H53 119.2 . . ?
C46 C41 P2 122.36(14) . . ?
C46 C41 C42 120.86(17) . . ?
C42 C41 P2 116.18(14) . . ?
C41 C42 C47 125.45(17) . . ?
C43 C42 C41 117.71(18) . . ?
C43 C42 C47 116.84(18) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 C56 121.71(17) . . ?
C54 C55 H55 119.1 . . ?
C31 C36 C38 124.16(16) . . ?
C35 C36 C31 118.33(17) . . ?
C35 C36 C38 117.36(17) . . ?
C53 C54 C55 120.13(16) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C16 C18 H18 108.4 . . ?
C16 C18 C182 111.40(15) . . ?
C16 C18 C181 111.63(15) . . ?
C182 C18 H18 108.4 . . ?
C181 C18 H18 108.4 . . ?
C181 C18 C182 108.59(15) . . ?
C61 C62 C67 124.45(15) . . ?
C63 C62 C61 117.97(17) . . ?
C63 C62 C67 117.25(16) . . ?
C26 C21 P1 120.97(14) . . ?
C22 C21 P1 117.74(13) . . ?
C22 C21 C26 120.79(16) . . ?
C12 C17 H17 108.0 . . ?
C12 C17 C172 108.58(16) . . ?
C12 C17 C171 113.98(17) . . ?
C172 C17 H17 108.0 . . ?
C171 C17 H17 108.0 . . ?
C171 C17 C172 110.08(16) . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.57(17) . . ?
C66 C65 H65 119.2 . . ?
C32 C37 H37 107.9 . . ?
C32 C37 C371 111.85(16) . . ?
C32 C37 C372 111.80(16) . . ?
C371 C37 H37 107.9 . . ?
C372 C37 H37 107.9 . . ?
C372 C37 C371 109.22(16) . . ?
C52 C57 H57 107.7 . . ?
C52 C57 C571 113.01(16) . . ?
C52 C57 C572 110.80(15) . . ?
C571 C57 H57 107.7 . . ?
C571 C57 C572 109.70(16) . . ?
C572 C57 H57 107.7 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.47(17) . . ?
C14 C15 H15 119.3 . . ?
C61 C66 C68 125.58(16) . . ?
C65 C66 C61 117.77(16) . . ?
C65 C66 C68 116.65(16) . . ?
C26 C28 H28 107.7 . . ?
C26 C28 C282 109.41(16) . . ?
C26 C28 C281 114.17(17) . . ?
C282 C28 H28 107.7 . . ?
C281 C28 H28 107.7 . . ?
C281 C28 C282 110.06(16) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.05(17) . . ?
C14 C13 H13 119.5 . . ?
C21 C22 C27 125.85(16) . . ?
C23 C22 C21 117.74(17) . . ?
C23 C22 C27 116.41(17) . . ?
C66 C68 H68 108.2 . . ?
C66 C68 C682 110.23(15) . . ?
C66 C68 C681 112.14(17) . . ?
C682 C68 H68 108.2 . . ?
C682 C68 C681 109.80(16) . . ?
C681 C68 H68 108.2 . . ?
C64 C63 C62 121.23(17) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.88(18) . . ?
C24 C23 H23 119.1 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.29(17) . . ?
C13 C14 H14 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.82(18) . . ?
C25 C24 H24 120.1 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.73(18) . . ?
C24 C25 H25 119.1 . . ?
C62 C67 H67 107.6 . . ?
C62 C67 C671 109.57(16) . . ?
C62 C67 C672 114.16(16) . . ?
C671 C67 H67 107.6 . . ?
C672 C67 H67 107.6 . . ?
C672 C67 C671 110.05(16) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.80(19) . . ?
C34 C35 H35 119.6 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(2) . . ?
C44 C43 H43 119.4 . . ?
C56 C58 H58 108.5 . . ?
C56 C58 C582 111.03(16) . . ?
C56 C58 C581 112.09(17) . . ?
C582 C58 H58 108.5 . . ?
C581 C58 H58 108.5 . . ?
C581 C58 C582 108.21(17) . . ?
C18 C182 H18A 109.5 . . ?
C18 C182 H18B 109.5 . . ?
C18 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.60(19) . . ?
C33 C34 H34 119.7 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.39(18) . . ?
C34 C33 H33 119.3 . . ?
C28 C282 H28A 109.5 . . ?
C28 C282 H28B 109.5 . . ?
C28 C282 H28C 109.5 . . ?
H28A C282 H28B 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
C42 C47 H47 108.3 . . ?
C42 C47 C472 111.36(17) . . ?
C42 C47 C471 111.64(17) . . ?
C472 C47 H47 108.3 . . ?
C472 C47 C471 108.82(16) . . ?
C471 C47 H47 108.3 . . ?
C22 C27 H27 108.2 . . ?
C22 C27 C271 110.74(15) . . ?
C22 C27 C272 111.63(17) . . ?
C271 C27 H27 108.2 . . ?
C272 C27 H27 108.2 . . ?
C272 C27 C271 109.71(17) . . ?
C68 C682 H68A 109.5 . . ?
C68 C682 H68B 109.5 . . ?
C68 C682 H68C 109.5 . . ?
H68A C682 H68B 109.5 . . ?
H68A C682 H68C 109.5 . . ?
H68B C682 H68C 109.5 . . ?
C18 C181 H18D 109.5 . . ?
C18 C181 H18E 109.5 . . ?
C18 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C36 C38 H38 107.8 . . ?
C36 C38 C382 110.95(16) . . ?
C36 C38 C381 112.93(16) . . ?
C382 C38 H38 107.8 . . ?
C381 C38 H38 107.8 . . ?
C381 C38 C382 109.33(16) . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57B 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
F1 C7 S1 111.32(13) . . ?
F3 C7 S1 112.35(15) . . ?
F3 C7 F1 106.71(15) . . ?
F3 C7 F2 107.28(18) . . ?
F2 C7 S1 112.09(13) . . ?
F2 C7 F1 106.75(17) . . ?
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 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57E 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C38 C382 H38A 109.5 . . ?
C38 C382 H38B 109.5 . . ?
C38 C382 H38C 109.5 . . ?
H38A C382 H38B 109.5 . . ?
H38A C382 H38C 109.5 . . ?
H38B C382 H38C 109.5 . . ?
C46 C48 H48 108.0 . . ?
C46 C48 C481 110.48(16) . . ?
C46 C48 C482 113.06(19) . . ?
C481 C48 H48 108.0 . . ?
C482 C48 H48 108.0 . . ?
C482 C48 C481 109.27(17) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 H45 119.3 . . ?
C17 C172 H17A 109.5 . . ?
C17 C172 H17B 109.5 . . ?
C17 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67B 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C38 C381 H38D 109.5 . . ?
C38 C381 H38E 109.5 . . ?
C38 C381 H38F 109.5 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67E 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C28 C281 H28D 109.5 . . ?
C28 C281 H28E 109.5 . . ?
C28 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C47 C472 H47A 109.5 . . ?
C47 C472 H47B 109.5 . . ?
C47 C472 H47C 109.5 . . ?
H47A C472 H47B 109.5 . . ?
H47A C472 H47C 109.5 . . ?
H47B C472 H47C 109.5 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.38(19) . . ?
C45 C44 H44 119.8 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48B 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C17 C171 H17D 109.5 . . ?
C17 C171 H17E 109.5 . . ?
C17 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
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 . . ?
C58 C582 H58A 109.5 . . ?
C58 C582 H58B 109.5 . . ?
C58 C582 H58C 109.5 . . ?
H58A C582 H58B 109.5 . . ?
H58A C582 H58C 109.5 . . ?
H58B C582 H58C 109.5 . . ?
C68 C681 H68D 109.5 . . ?
C68 C681 H68E 109.5 . . ?
C68 C681 H68F 109.5 . . ?
H68D C681 H68E 109.5 . . ?
H68D C681 H68F 109.5 . . ?
H68E C681 H68F 109.5 . . ?
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 . . ?
C58 C581 H58D 109.5 . . ?
C58 C581 H58E 109.5 . . ?
C58 C581 H58F 109.5 . . ?
H58D C581 H58E 109.5 . . ?
H58D C581 H58F 109.5 . . ?
H58E C581 H58F 109.5 . . ?
C47 C471 H47D 109.5 . . ?
C47 C471 H47E 109.5 . . ?
C47 C471 H47F 109.5 . . ?
H47D C471 H47E 109.5 . . ?
H47D C471 H47F 109.5 . . ?
H47E C471 H47F 109.5 . . ?
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 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48E 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
F6 C8 S2 111.5(4) . . ?
F5 C8 S2 112.5(3) . . ?
F5 C8 F6 108.3(4) . . ?
F5 C8 F4 106.1(4) . . ?
F4 C8 S2 110.8(2) . . ?
F4 C8 F6 107.5(4) . . ?
O6A S2A O9 115.9(14) . . ?
O6A S2A C8A 103.4(9) . . ?
O7A S2A O6A 120.1(8) . . ?
O7A S2A O9 106.7(12) . . ?
O7A S2A C8A 105.9(7) . . ?
O9 S2A C8A 102.9(14) . . ?
F6A C8A S2A 109.9(10) . . ?
F4A C8A S2A 111.8(10) . . ?
F4A C8A F6A 111.8(13) . . ?
F5A C8A S2A 114.5(13) . . ?
F5A C8A F6A 106.6(17) . . ?
F5A C8A F4A 102.1(13) . . ?

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
P1 C31 C32 C37 -16.4(2) . . . . ?
P1 C31 C32 C33 165.96(14) . . . . ?
P1 C31 C36 C35 -166.28(14) . . . . ?
P1 C31 C36 C38 18.4(2) . . . . ?
P1 C11 C12 C17 27.2(2) . . . . ?
P1 C11 C12 C13 -159.32(14) . . . . ?
P1 C21 C22 C23 166.36(13) . . . . ?
P1 C21 C22 C27 -13.9(2) . . . . ?
P2 C61 C62 C63 -163.56(13) . . . . ?
P2 C61 C62 C67 23.2(2) . . . . ?
P2 C61 C66 C65 165.54(13) . . . . ?
P2 C61 C66 C68 -14.4(2) . . . . ?
P2 C41 C42 C43 164.30(15) . . . . ?
P2 C41 C42 C47 -16.6(2) . . . . ?
O1 P1 C31 C32 -36.79(14) . . . . ?
O1 P1 C31 C36 136.65(14) . . . . ?
O1 P1 C11 C16 -36.96(15) . . . . ?
O1 P1 C11 C12 131.24(15) . . . . ?
O1 P1 C21 C26 135.51(14) . . . . ?
O1 P1 C21 C22 -36.44(15) . . . . ?
O2 P2 C61 C62 136.95(14) . . . . ?
O2 P2 C61 C66 -34.23(14) . . . . ?
O2 P2 C51 C52 134.71(14) . . . . ?
O2 P2 C51 C56 -34.53(14) . . . . ?
O2 P2 C41 C46 130.67(15) . . . . ?
O2 P2 C41 C42 -40.54(15) . . . . ?
O4 S1 C7 F1 -62.03(16) . . . . ?
O4 S1 C7 F3 178.36(15) . . . . ?
O4 S1 C7 F2 57.47(17) . . . . ?
O8 S2 C8 F6 -179.0(5) . . . . ?
O8 S2 C8 F5 -57.2(5) . . . . ?
O8 S2 C8 F4 61.3(4) . . . . ?
O5 S1 C7 F1 178.44(14) . . . . ?
O5 S1 C7 F3 58.83(17) . . . . ?
O5 S1 C7 F2 -62.06(17) . . . . ?
O6 S2 C8 F6 59.6(4) . . . . ?
O6 S2 C8 F5 -178.6(4) . . . . ?
O6 S2 C8 F4 -60.0(3) . . . . ?
O7 S2 C8 F6 -60.1(4) . . . . ?
O7 S2 C8 F5 61.7(4) . . . . ?
O7 S2 C8 F4 -179.8(2) . . . . ?
O3 S1 C7 F1 57.87(17) . . . . ?
O3 S1 C7 F3 -61.74(18) . . . . ?
O3 S1 C7 F2 177.36(17) . . . . ?
C31 P1 C11 C16 74.49(15) . . . . ?
C31 P1 C11 C12 -117.32(15) . . . . ?
C31 P1 C21 C26 24.96(17) . . . . ?
C31 P1 C21 C22 -146.99(13) . . . . ?
C31 C32 C37 C371 114.0(2) . . . . ?
C31 C32 C37 C372 -123.15(19) . . . . ?
C31 C32 C33 C34 2.7(3) . . . . ?
C31 C36 C35 C34 -1.3(3) . . . . ?
C31 C36 C38 C382 120.57(19) . . . . ?
C31 C36 C38 C381 -116.3(2) . . . . ?
C61 P2 C51 C52 23.23(17) . . . . ?
C61 P2 C51 C56 -146.02(13) . . . . ?
C61 P2 C41 C46 -117.56(16) . . . . ?
C61 P2 C41 C42 71.23(15) . . . . ?
C61 C62 C63 C64 -3.5(3) . . . . ?
C61 C62 C67 C671 117.73(19) . . . . ?
C61 C62 C67 C672 -118.33(19) . . . . ?
C61 C66 C68 C682 111.95(19) . . . . ?
C61 C66 C68 C681 -125.39(19) . . . . ?
C52 C53 C54 C55 -3.3(3) . . . . ?
C56 C55 C54 C53 1.9(3) . . . . ?
C51 P2 C61 C62 -113.50(14) . . . . ?
C51 P2 C61 C66 75.32(15) . . . . ?
C51 P2 C41 C46 20.81(19) . . . . ?
C51 P2 C41 C42 -150.40(13) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C51 C52 C57 C571 -118.84(19) . . . . ?
C51 C52 C57 C572 117.59(19) . . . . ?
C51 C56 C55 C54 3.5(3) . . . . ?
C51 C56 C58 C582 -126.85(19) . . . . ?
C51 C56 C58 C581 112.0(2) . . . . ?
C16 C11 C12 C17 -164.88(17) . . . . ?
C16 C11 C12 C13 8.6(3) . . . . ?
C16 C15 C14 C13 5.1(3) . . . . ?
C26 C21 C22 C23 -5.6(2) . . . . ?
C26 C21 C22 C27 174.09(16) . . . . ?
C11 P1 C31 C32 -147.07(13) . . . . ?
C11 P1 C31 C36 26.36(17) . . . . ?
C11 P1 C21 C26 -116.06(14) . . . . ?
C11 P1 C21 C22 71.99(15) . . . . ?
C11 C16 C18 C182 113.11(19) . . . . ?
C11 C16 C18 C181 -125.32(19) . . . . ?
C11 C16 C15 C14 -0.6(3) . . . . ?
C11 C12 C17 C172 111.9(2) . . . . ?
C11 C12 C17 C171 -125.00(19) . . . . ?
C11 C12 C13 C14 -4.1(3) . . . . ?
C64 C65 C66 C61 0.0(3) . . . . ?
C64 C65 C66 C68 179.97(16) . . . . ?
C32 C31 C36 C35 6.9(2) . . . . ?
C32 C31 C36 C38 -168.43(16) . . . . ?
C12 C13 C14 C15 -2.7(3) . . . . ?
C46 C41 C42 C43 -7.0(3) . . . . ?
C46 C41 C42 C47 172.04(17) . . . . ?
C46 C45 C44 C43 -3.7(3) . . . . ?
C53 C52 C51 P2 -162.34(13) . . . . ?
C53 C52 C51 C56 6.5(2) . . . . ?
C53 C52 C57 C571 65.2(2) . . . . ?
C53 C52 C57 C572 -58.4(2) . . . . ?
C41 P2 C61 C62 26.15(17) . . . . ?
C41 P2 C61 C66 -145.03(13) . . . . ?
C41 P2 C51 C52 -114.49(15) . . . . ?
C41 P2 C51 C56 76.27(15) . . . . ?
C41 C46 C48 C481 117.5(2) . . . . ?
C41 C46 C48 C482 -119.7(2) . . . . ?
C41 C46 C45 C44 -2.3(3) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
C41 C42 C47 C472 114.9(2) . . . . ?
C41 C42 C47 C471 -123.2(2) . . . . ?
C42 C43 C44 C45 4.4(3) . . . . ?
C55 C56 C51 P2 161.53(13) . . . . ?
C55 C56 C51 C52 -7.8(2) . . . . ?
C55 C56 C58 C582 50.5(2) . . . . ?
C55 C56 C58 C581 -70.6(2) . . . . ?
C36 C31 C32 C37 170.14(16) . . . . ?
C36 C31 C32 C33 -7.5(2) . . . . ?
C36 C35 C34 C33 -3.4(3) . . . . ?
C18 C16 C11 P1 -18.4(2) . . . . ?
C18 C16 C11 C12 173.30(17) . . . . ?
C18 C16 C15 C14 179.78(17) . . . . ?
C62 C61 C66 C65 -5.7(2) . . . . ?
C62 C61 C66 C68 174.42(16) . . . . ?
C21 P1 C31 C32 73.31(15) . . . . ?
C21 P1 C31 C36 -113.26(14) . . . . ?
C21 P1 C11 C16 -146.19(13) . . . . ?
C21 P1 C11 C12 22.00(17) . . . . ?
C21 C26 C28 C282 116.16(19) . . . . ?
C21 C26 C28 C281 -120.01(19) . . . . ?
C21 C26 C25 C24 -3.9(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C27 C271 110.8(2) . . . . ?
C21 C22 C27 C272 -126.7(2) . . . . ?
C17 C12 C13 C14 169.80(18) . . . . ?
C65 C64 C63 C62 -2.0(3) . . . . ?
C65 C66 C68 C682 -68.0(2) . . . . ?
C65 C66 C68 C681 54.7(2) . . . . ?
C37 C32 C33 C34 -175.17(18) . . . . ?
C57 C52 C51 P2 21.7(2) . . . . ?
C57 C52 C51 C56 -169.42(16) . . . . ?
C57 C52 C53 C54 175.35(17) . . . . ?
C15 C16 C11 P1 162.01(14) . . . . ?
C15 C16 C11 C12 -6.2(3) . . . . ?
C15 C16 C18 C182 -67.3(2) . . . . ?
C15 C16 C18 C181 54.2(2) . . . . ?
C66 C61 C62 C63 7.3(3) . . . . ?
C66 C61 C62 C67 -165.92(17) . . . . ?
C28 C26 C21 P1 22.8(2) . . . . ?
C28 C26 C21 C22 -165.48(16) . . . . ?
C28 C26 C25 C24 169.73(17) . . . . ?
C13 C12 C17 C172 -61.6(2) . . . . ?
C13 C12 C17 C171 61.5(2) . . . . ?
C22 C23 C24 C25 4.1(3) . . . . ?
C63 C64 C65 C66 3.8(3) . . . . ?
C63 C62 C67 C671 -55.5(2) . . . . ?
C63 C62 C67 C672 68.4(2) . . . . ?
C23 C22 C27 C271 -69.5(2) . . . . ?
C23 C22 C27 C272 53.1(2) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C25 C26 C21 P1 -164.08(13) . . . . ?
C25 C26 C21 C22 7.6(2) . . . . ?
C25 C26 C28 C282 -56.9(2) . . . . ?
C25 C26 C28 C281 66.9(2) . . . . ?
C67 C62 C63 C64 170.27(17) . . . . ?
C35 C36 C38 C382 -54.8(2) . . . . ?
C35 C36 C38 C381 68.4(2) . . . . ?
C35 C34 C33 C32 2.7(3) . . . . ?
C43 C42 C47 C472 -66.0(2) . . . . ?
C43 C42 C47 C471 55.9(2) . . . . ?
C58 C56 C51 P2 -21.1(2) . . . . ?
C58 C56 C51 C52 169.54(17) . . . . ?
C58 C56 C55 C54 -174.06(17) . . . . ?
C33 C32 C37 C371 -68.3(2) . . . . ?
C33 C32 C37 C372 54.5(2) . . . . ?
C47 C42 C43 C44 -178.24(19) . . . . ?
C27 C22 C23 C24 179.97(17) . . . . ?
C38 C36 C35 C34 174.31(18) . . . . ?
C48 C46 C41 P2 22.0(3) . . . . ?
C48 C46 C41 C42 -167.22(17) . . . . ?
C48 C46 C45 C44 172.95(19) . . . . ?
C45 C46 C41 P2 -163.10(15) . . . . ?
C45 C46 C41 C42 7.7(3) . . . . ?
C45 C46 C48 C481 -57.4(2) . . . . ?
C45 C46 C48 C482 65.4(2) . . . . ?
O6A S2A C8A F6A -76.1(16) . . . . ?
O6A S2A C8A F4A 48.7(11) . . . . ?
O6A S2A C8A F5A 164.1(16) . . . . ?
O7A S2A C8A F6A 51.0(15) . . . . ?
O7A S2A C8A F4A 175.8(8) . . . . ?
O7A S2A C8A F5A -68.8(15) . . . . ?
O9 S2A C8A F6A 162.9(18) . . . . ?
O9 S2A C8A F4A -72.4(15) . . . . ?
O9 S2A C8A F5A 43.0(19) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_6_p-nitrophenol
_database_code_depnum_ccdc_archive 'CCDC 2250587'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C36 H52 O Sb, C6 H4 N O3, C6 H5 N O3'
_chemical_formula_sum            'C48 H61 N2 O7 Sb'
_chemical_formula_weight         899.788
_chemical_oxdiff_formula         'C48 H61 N2 O7'
_chemical_oxdiff_usercomment     'Dipp3SbOH PNP2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60640 1.48759 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.7304(3)
_cell_length_b                   18.4840(3)
_cell_length_c                   15.7610(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.383(2)
_cell_angle_gamma                90
_cell_volume                     4492.54(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36643
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      38.2580
_cell_measurement_theta_min      2.5370
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.99616
_exptl_absorpt_correction_T_min  0.99616
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       sphere
_exptl_crystal_colour            colorless
_exptl_crystal_F_000             1878.698
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 0 0.0573
-1 0 1 0.0836
1 0 -1 0.1009
-1 2 1 0.0638
0 0 0 0.0849
0 0 0 0.1154
-1 2 0 0.0703
1 -2 0 0.0703
0 -2 1 0.0646
0 -1 -2 0.0599
-2 1 0 0.0796
1 0 0 0.0210
1 1 1 0.0261
-1 1 0 0.0680
-2 2 0 0.0657
1 -1 -1 0.0892
0 1 0 0.0926

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.068
_atom_sites_solution_primary     dual
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
-0.5000 -1.9999 -0.4998 -0.0445 0.0564 -0.0446
-1.4999 0.0000 0.5002 -0.0340 0.0341 0.0485
1.4999 -0.0000 -0.5002 0.0340 -0.0341 -0.0485
-0.5001 1.9999 0.5000 0.0311 -0.0224 0.0725
-0.4999 0.0001 0.5000 -0.0206 0.0000 0.0205
0.4999 -0.0001 -0.5000 0.0206 -0.0000 -0.0205
-0.5003 1.9998 -0.4998 0.0590 0.0116 0.0594
0.5003 -1.9998 0.4998 -0.0590 -0.0116 -0.0594
0.0004 -1.9997 0.9998 -0.0797 -0.0116 -0.0388
-0.0004 -1.0002 -1.9996 0.0299 0.0792 -0.0523
-1.5003 0.9998 -0.4996 0.0198 0.0569 0.0613
0.5001 0.0001 0.4998 -0.0073 -0.0340 -0.0074
0.5003 1.0002 1.4996 -0.0093 -0.0792 0.0318
-1.0001 0.9999 0.0002 0.0125 0.0229 0.0539
-1.5003 1.9997 -0.4996 0.0457 0.0457 0.0873
0.9999 -1.0000 -1.0000 0.0154 0.0112 -0.0671
0.4998 0.9999 -0.5000 0.0465 -0.0112 0.0055

_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.9779
_diffrn_reflns_Laue_measured_fraction_max 0.9764
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69536
_diffrn_reflns_point_group_measured_fraction_full 0.9779
_diffrn_reflns_point_group_measured_fraction_max 0.9764
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_measured_fraction_theta_max 0.9764
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  -9.00   0.50   27.30    --  -25.02 -61.00 -69.00   80
  2  ω     26.00  94.00   0.50   27.30    --   25.02  61.00  69.00  136
  3  ω    -47.00  21.00   0.50   27.30    --   25.02 -61.00 -69.00  136
  4  ω    -59.00 -14.00   0.50   27.30    --  -25.02 -57.00  90.00   90
  5  ω    -34.00   5.00   0.50   27.30    --   25.02 -19.00 120.00   78
  6  ω    -32.00  -6.00   0.50   27.30    --   25.02 -19.00 150.00   52
  7  ω    -47.00  -5.00   0.50   27.30    --   25.02 -19.00   0.00   84
  8  ω     19.00  60.00   0.50   27.30    --   25.02  57.00-150.00   82
;
_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      0.0133499000
_diffrn_orient_matrix_UB_12      0.0258761000
_diffrn_orient_matrix_UB_13      -0.0279217000
_diffrn_orient_matrix_UB_21      -0.0340604000
_diffrn_orient_matrix_UB_22      -0.0112002000
_diffrn_orient_matrix_UB_23      -0.0340100000
_diffrn_orient_matrix_UB_31      -0.0279149000
_diffrn_orient_matrix_UB_32      0.0259984000
_diffrn_orient_matrix_UB_33      0.0131569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -24
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -15
_reflns_number_gt                14446
_reflns_number_total             17515
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.6238
_refine_diff_density_min         -0.5310
_refine_diff_density_rms         0.1009
_refine_ls_d_res_high            0.6400
_refine_ls_d_res_low             8.7782
_refine_ls_goodness_of_fit_ref   1.0040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     706
_refine_ls_number_reflns         17515
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.0020
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+0.7501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      x2c-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   RELATIVISTIC:   DKH2
   DATE:           2022-02-16_10-04-02
;
_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, All O(H) groups
2. Restrained distances
 C172-H17D
 1.08 with sigma of 0.02
 C181-H18B
 1.08 with sigma of 0.02
 C281-H28A
 1.08 with sigma of 0.02
 C281-H28B
 1.08 with sigma of 0.02
 C281-H28C
 1.08 with sigma of 0.02
 C282-H28D
 1.08 with sigma of 0.02
 C282-H28E
 1.08 with sigma of 0.01
 C282-H28F
 1.08 with sigma of 0.02
 C372-H37F
 1.08 with sigma of 0.02
 C28-H28
 1.08 with sigma of 0.02
 C42-H42 \\sim C43-H43 \\sim C45-H45 \\sim C45-H45
 with sigma of 0.02
 C52-H52 \\sim C53-H53 \\sim C55-H55 \\sim C55-H55
 with sigma of 0.02
 C13-H13 \\sim C14-H14 \\sim C15-H15 \\sim C23-H23 \\sim C24-H24 \\sim C25-H25
\\sim C33-H33 \\sim C34-H34
 \\sim C35-H35
 with sigma of 0.02
 C17-H17 \\sim C27-H27 \\sim C37-H37 \\sim C18-H18 \\sim C28-H28 \\sim C38-H38
 with sigma of 0.02
 C171-H17A \\sim C171-H17B \\sim C171-H17C \\sim C172-H17D \\sim C172-H17E
\\sim C172-H17F
 with sigma of 0.02
 C181-H18A \\sim C181-H18B \\sim C181-H18C \\sim C182-H18D \\sim C182-H18E
\\sim C182-H18F
 with sigma of 0.02
 C271-H27A \\sim C271-H27B \\sim C271-H27C \\sim C272-H27D \\sim C272-H27E
\\sim C272-H27F
 with sigma of 0.02
 C281-H28A \\sim C281-H28B \\sim C281-H28C \\sim C282-H28D \\sim C282-H28E
\\sim C282-H28F
 with sigma of 0.02
 C371-H37A \\sim C371-H37B \\sim C371-H37C \\sim C372-H37D \\sim C372-H37E
\\sim C372-H37F
 with sigma of 0.02
 C381-H38A \\sim C381-H38B \\sim C381-H38C \\sim C382-H38D \\sim C382-H38E
\\sim C382-H38F
 with sigma of 0.02
;
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_refinement_flags_posn
Sb1 Sb 0.372408(4) 0.297547(3) 0.662301(4) 0.010285(17) Uani 1.000000 .
O1 O 0.49479(4) 0.29721(4) 0.67106(5) 0.01574(14) Uani 1.000000 .
H1 H 0.5164(11) 0.2646(9) 0.6265(11) 0.0236(2) Uiso 1.000000 .
O2 O 0.55225(5) 0.21118(4) 0.56831(5) 0.01915(15) Uani 1.000000 .
O3 O 0.44742(6) 0.10525(5) 0.52511(6) 0.02601(18) Uani 1.000000 .
H3 H 0.4911(13) 0.1457(10) 0.5379(12) 0.0390(3) Uiso 1.000000 .
O5 O 0.95245(6) 0.25154(6) 0.66988(7) 0.0413(3) Uani 1.000000 .
O9 O 0.39517(7) 0.06525(5) 0.12472(6) 0.0328(2) Uani 1.000000 .
C21 C 0.34268(6) 0.40924(5) 0.67436(7) 0.01302(17) Uani 1.000000 .
O4 O 0.94419(6) 0.13544(6) 0.66743(8) 0.0484(3) Uani 1.000000 .
C31 C 0.32184(6) 0.26509(5) 0.53167(6) 0.01384(18) Uani 1.000000 .
C12 C 0.31113(6) 0.26375(5) 0.83267(7) 0.01457(18) Uani 1.000000 .
C26 C 0.26311(7) 0.43597(5) 0.62669(7) 0.01535(18) Uani 1.000000 .
C11 C 0.36218(6) 0.23667(5) 0.77550(6) 0.01263(17) Uani 1.000000 .
N3 N 0.91042(7) 0.19540(6) 0.65815(7) 0.0266(2) Uani 1.000000 .
C15 C 0.42880(7) 0.15075(6) 0.88302(7) 0.01721(19) Uani 1.000000 D
H15 H 0.4730(8) 0.1054(7) 0.9012(9) 0.0207(2) Uiso 1.000000 D
C28 C 0.18712(6) 0.38811(6) 0.58671(7) 0.01599(19) Uani 1.000000 D
H28 H 0.2037(8) 0.3311(5) 0.6024(8) 0.0192(2) Uiso 1.000000 D
O00G O 0.27549(7) 0.02170(7) 0.14797(7) 0.0493(3) Uani 1.000000 .
C36 C 0.35629(7) 0.29898(6) 0.46533(7) 0.01723(19) Uani 1.000000 .
C16 C 0.41866(6) 0.17731(5) 0.79840(7) 0.01341(17) Uani 1.000000 .
C17 C 0.23571(7) 0.31502(6) 0.80501(7) 0.0167(2) Uani 1.000000 D
H17 H 0.2336(9) 0.3315(7) 0.7390(8) 0.0200(2) Uiso 1.000000 D
N2 N 0.34626(7) 0.04912(5) 0.17343(7) 0.0247(2) Uani 1.000000 .
C18 C 0.46373(7) 0.13775(6) 0.73520(7) 0.01648(19) Uani 1.000000 D
H18 H 0.4419(8) 0.1627(7) 0.6720(8) 0.0198(2) Uiso 1.000000 D
C56 C 0.47031(7) 0.12307(6) 0.38042(8) 0.0202(2) Uani 1.000000 .
H56 H 0.5252(9) 0.1573(8) 0.4033(9) 0.0242(3) Uiso 1.000000 .
C41 C 0.63654(7) 0.20812(6) 0.58581(7) 0.01556(18) Uani 1.000000 .
C22 C 0.40611(7) 0.45544(5) 0.72161(7) 0.01547(19) Uani 1.000000 .
C35 C 0.32043(8) 0.27913(7) 0.37974(7) 0.0238(2) Uani 1.000000 D
H35 H 0.3458(10) 0.3034(7) 0.3282(9) 0.0286(3) Uiso 1.000000 D
C23 C 0.39126(8) 0.53017(6) 0.71396(8) 0.0212(2) Uani 1.000000 D
H23 H 0.4406(9) 0.5669(7) 0.7473(9) 0.0255(3) Uiso 1.000000 D
C34 C 0.25355(9) 0.22944(7) 0.36081(8) 0.0264(2) Uani 1.000000 D
H34 H 0.2260(9) 0.2164(8) 0.2938(8) 0.0317(3) Uiso 1.000000 D
C13 C 0.32483(7) 0.23569(6) 0.91687(7) 0.0192(2) Uani 1.000000 D
H13 H 0.2856(9) 0.2564(7) 0.9611(8) 0.0231(2) Uiso 1.000000 D
C381 C 0.38630(8) 0.43201(7) 0.44841(9) 0.0279(3) Uani 1.000000 D
H38A H 0.3535(10) 0.4310(9) 0.3802(9) 0.0419(4) Uiso 1.000000 D
H38B H 0.4376(10) 0.4722(8) 0.4530(10) 0.0419(4) Uiso 1.000000 D
H38C H 0.3395(10) 0.4505(9) 0.4873(10) 0.0419(4) Uiso 1.000000 D
C37 C 0.21158(7) 0.17881(6) 0.58200(8) 0.0209(2) Uani 1.000000 D
H37 H 0.2404(9) 0.2017(7) 0.6456(8) 0.0250(3) Uiso 1.000000 D
C51 C 0.42501(7) 0.09317(5) 0.44015(7) 0.0182(2) Uani 1.000000 .
C171 C 0.15096(8) 0.27449(7) 0.80741(9) 0.0257(3) Uani 1.000000 D
H17A H 0.1479(10) 0.2259(8) 0.7688(10) 0.0385(4) Uiso 1.000000 D
H17B H 0.0963(10) 0.3082(8) 0.7847(10) 0.0385(4) Uiso 1.000000 D
H17C H 0.1478(10) 0.2589(8) 0.8743(9) 0.0385(4) Uiso 1.000000 D
C32 C 0.25293(7) 0.21528(5) 0.51384(7) 0.01675(19) Uani 1.000000 .
C42 C 0.68752(7) 0.27094(6) 0.60961(8) 0.0193(2) Uani 1.000000 D
H42 H 0.6546(9) 0.3221(7) 0.6102(9) 0.0232(2) Uiso 1.000000 D
C33 C 0.21999(8) 0.19810(6) 0.42697(8) 0.0228(2) Uani 1.000000 D
H33 H 0.1668(9) 0.1595(7) 0.4127(9) 0.0274(3) Uiso 1.000000 D
C25 C 0.25211(8) 0.51087(6) 0.62081(8) 0.0210(2) Uani 1.000000 D
H25 H 0.1920(8) 0.5320(7) 0.5834(9) 0.0252(3) Uiso 1.000000 D
C54 C 0.37289(7) 0.06439(5) 0.26513(7) 0.0180(2) Uani 1.000000 .
C181 C 0.43660(9) 0.05753(6) 0.72915(8) 0.0262(3) Uani 1.000000 D
H18A H 0.4598(10) 0.0328(8) 0.6771(10) 0.0392(4) Uiso 1.000000 D
H18B H 0.3667(8) 0.0511(8) 0.7260(11) 0.0392(4) Uiso 1.000000 D
H18C H 0.4689(10) 0.0303(8) 0.7862(9) 0.0392(4) Uiso 1.000000 D
C27 C 0.48766(7) 0.42934(6) 0.78233(7) 0.0187(2) Uani 1.000000 D
H27 H 0.4870(9) 0.3704(6) 0.7865(9) 0.0225(2) Uiso 1.000000 D
C24 C 0.31610(8) 0.55745(6) 0.66238(9) 0.0242(2) Uani 1.000000 D
H24 H 0.3083(9) 0.6154(7) 0.6561(9) 0.0291(3) Uiso 1.000000 D
C371 C 0.22852(9) 0.09725(7) 0.58487(9) 0.0288(3) Uani 1.000000 D
H37A H 0.1917(11) 0.0713(9) 0.5263(10) 0.0433(4) Uiso 1.000000 D
H37B H 0.2046(11) 0.0731(8) 0.6379(10) 0.0433(4) Uiso 1.000000 D
H37C H 0.2979(9) 0.0857(9) 0.5899(11) 0.0433(4) Uiso 1.000000 D
C55 C 0.44464(7) 0.10846(6) 0.29293(8) 0.0202(2) Uani 1.000000 D
H55 H 0.4767(9) 0.1299(7) 0.2458(9) 0.0242(3) Uiso 1.000000 D
C38 C 0.42562(7) 0.35806(6) 0.47796(8) 0.0208(2) Uani 1.000000 D
H38 H 0.4546(9) 0.3626(7) 0.5474(8) 0.0249(3) Uiso 1.000000 D
C182 C 0.56231(8) 0.14332(7) 0.76016(8) 0.0241(2) Uani 1.000000 D
H18D H 0.5854(10) 0.1192(8) 0.8215(9) 0.0362(4) Uiso 1.000000 D
H18E H 0.5852(10) 0.1981(7) 0.7675(10) 0.0362(4) Uiso 1.000000 D
H18F H 0.5948(10) 0.1172(8) 0.7123(10) 0.0362(4) Uiso 1.000000 D
C43 C 0.77679(7) 0.26642(6) 0.63213(8) 0.0203(2) Uani 1.000000 D
H43 H 0.8180(9) 0.3117(7) 0.6532(9) 0.0244(3) Uiso 1.000000 D
C14 C 0.38488(7) 0.18083(6) 0.94276(7) 0.0205(2) Uani 1.000000 D
H14 H 0.3929(9) 0.1602(7) 1.0069(8) 0.0246(3) Uiso 1.000000 D
C281 C 0.16343(7) 0.39264(7) 0.48796(8) 0.0213(2) Uani 1.000000 D
H28A H 0.1405(9) 0.4474(6) 0.4692(9) 0.0320(3) Uiso 1.000000 D
H28B H 0.1104(8) 0.3545(7) 0.4643(9) 0.0320(3) Uiso 1.000000 D
H28C H 0.2178(8) 0.3789(8) 0.4570(9) 0.0320(3) Uiso 1.000000 D
C282 C 0.10630(7) 0.40633(6) 0.62422(8) 0.0218(2) Uani 1.000000 D
H28D H 0.1198(10) 0.4092(8) 0.6952(7) 0.0327(3) Uiso 1.000000 D
H28E H 0.0565(8) 0.3648(6) 0.6047(9) 0.0327(3) Uiso 1.000000 D
H28F H 0.0791(9) 0.4584(6) 0.5984(9) 0.0327(3) Uiso 1.000000 D
C372 C 0.11393(8) 0.19355(7) 0.56840(10) 0.0305(3) Uani 1.000000 D
H37D H 0.0995(11) 0.2516(8) 0.5647(11) 0.0457(4) Uiso 1.000000 D
H37E H 0.0871(11) 0.1690(9) 0.6212(10) 0.0457(4) Uiso 1.000000 D
H37F H 0.0790(10) 0.1700(9) 0.5075(8) 0.0457(4) Uiso 1.000000 D
C46 C 0.68068(7) 0.14157(6) 0.58303(8) 0.0215(2) Uani 1.000000 .
H46 H 0.6420(9) 0.0945(8) 0.5643(9) 0.0258(3) Uiso 1.000000 .
C52 C 0.35311(8) 0.04844(6) 0.41047(8) 0.0239(2) Uani 1.000000 D
H52 H 0.3196(9) 0.0261(7) 0.4568(9) 0.0287(3) Uiso 1.000000 D
C271 C 0.56924(8) 0.45015(7) 0.74854(10) 0.0271(3) Uani 1.000000 D
H27A H 0.5690(11) 0.4279(9) 0.6844(10) 0.0407(4) Uiso 1.000000 D
H27B H 0.6266(9) 0.4272(8) 0.7901(10) 0.0407(4) Uiso 1.000000 D
H27C H 0.5756(10) 0.5093(7) 0.7476(11) 0.0407(4) Uiso 1.000000 D
C44 C 0.81739(7) 0.19956(6) 0.63191(7) 0.0186(2) Uani 1.000000 .
C53 C 0.32658(7) 0.03438(6) 0.32298(9) 0.0229(2) Uani 1.000000 D
H53 H 0.2714(9) -0.0000(7) 0.3001(9) 0.0275(3) Uiso 1.000000 D
C45 C 0.76955(7) 0.13706(6) 0.60688(8) 0.0227(2) Uani 1.000000 D
H45 H 0.8015(9) 0.0864(6) 0.6056(9) 0.0273(3) Uiso 1.000000 D
C172 C 0.24234(9) 0.38431(7) 0.85894(9) 0.0284(3) Uani 1.000000 D
H17D H 0.2486(11) 0.3723(9) 0.9282(8) 0.0426(4) Uiso 1.000000 D
H17E H 0.1845(9) 0.4177(8) 0.8364(10) 0.0426(4) Uiso 1.000000 D
H17F H 0.2999(10) 0.4159(8) 0.8532(11) 0.0426(4) Uiso 1.000000 D
C382 C 0.49941(9) 0.34103(8) 0.42989(10) 0.0314(3) Uani 1.000000 D
H38D H 0.4792(10) 0.3438(9) 0.3595(9) 0.0472(4) Uiso 1.000000 D
H38E H 0.5267(12) 0.2871(8) 0.4465(12) 0.0472(4) Uiso 1.000000 D
H38F H 0.5503(10) 0.3814(8) 0.4462(11) 0.0472(4) Uiso 1.000000 D
C272 C 0.49232(10) 0.45832(7) 0.87474(9) 0.0298(3) Uani 1.000000 D
H27D H 0.5512(10) 0.4388(9) 0.9177(10) 0.0447(4) Uiso 1.000000 D
H27E H 0.4367(10) 0.4406(9) 0.9019(11) 0.0447(4) Uiso 1.000000 D
H27F H 0.4947(11) 0.5167(7) 0.8781(11) 0.0447(4) Uiso 1.000000 D


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
Sb1 O1 1.9026(7) . ?
Sb1 C21 2.1335(9) . ?
Sb1 C31 2.1413(10) . ?
Sb1 C11 2.1420(9) . ?
O1 H1 1.033(16) . ?
O2 C41 1.3012(12) . ?
O3 H3 1.01(2) . ?
O3 C51 1.3346(14) . ?
O5 N3 1.2246(14) . ?
O9 N2 1.2262(13) . ?
C21 C26 1.4156(14) . ?
C21 C22 1.4094(14) . ?
O4 N3 1.2253(14) . ?
C31 C36 1.4154(13) . ?
C31 C32 1.4077(14) . ?
C12 C11 1.4118(12) . ?
C12 C17 1.5137(15) . ?
C12 C13 1.4013(14) . ?
C26 C28 1.5203(15) . ?
C26 C25 1.3962(14) . ?
C11 C16 1.4131(14) . ?
N3 C44 1.4421(15) . ?
C15 H15 1.090(12) . ?
C15 C16 1.4004(14) . ?
C15 C14 1.3892(14) . ?
C28 H28 1.102(10) . ?
C28 C281 1.5296(16) . ?
C28 C282 1.5413(13) . ?
O00G N2 1.2170(14) . ?
C36 C35 1.4043(16) . ?
C36 C38 1.5283(16) . ?
C16 C18 1.5194(13) . ?
C17 H17 1.078(12) . ?
C17 C171 1.5362(15) . ?
C17 C172 1.5294(16) . ?
N2 C54 1.4507(15) . ?
C18 H18 1.090(12) . ?
C18 C181 1.5408(16) . ?
C18 C182 1.5261(16) . ?
C56 H56 1.073(14) . ?
C56 C51 1.4015(14) . ?
C56 C55 1.3847(16) . ?
C41 C42 1.4189(15) . ?
C41 C46 1.4175(14) . ?
C22 C23 1.4021(14) . ?
C22 C27 1.5197(16) . ?
C35 H35 1.072(12) . ?
C35 C34 1.3840(18) . ?
C23 H23 1.086(12) . ?
C23 C24 1.3906(17) . ?
C34 H34 1.086(13) . ?
C34 C33 1.3853(16) . ?
C13 H13 1.088(11) . ?
C13 C14 1.3911(16) . ?
C381 H38A 1.098(14) . ?
C381 H38B 1.089(13) . ?
C381 H38C 1.101(13) . ?
C381 C38 1.5344(16) . ?
C37 H37 1.100(12) . ?
C37 C32 1.5189(14) . ?
C37 C371 1.5300(17) . ?
C37 C372 1.5329(17) . ?
C51 C52 1.4045(16) . ?
C171 H17A 1.080(13) . ?
C171 H17B 1.066(14) . ?
C171 H17C 1.103(13) . ?
C32 C33 1.4014(16) . ?
C42 H42 1.078(12) . ?
C42 C43 1.3813(15) . ?
C33 H33 1.089(12) . ?
C25 H25 1.083(12) . ?
C25 C24 1.3868(17) . ?
C54 C55 1.3907(15) . ?
C54 C53 1.3900(14) . ?
C181 H18A 1.065(13) . ?
C181 H18B 1.098(11) . ?
C181 H18C 1.067(14) . ?
C27 H27 1.091(12) . ?
C27 C271 1.5324(15) . ?
C27 C272 1.5401(17) . ?
C24 H24 1.081(12) . ?
C371 H37A 1.098(15) . ?
C371 H37B 1.079(13) . ?
C371 H37C 1.100(13) . ?
C55 H55 1.055(11) . ?
C38 H38 1.102(13) . ?
C38 C382 1.5386(15) . ?
C182 H18D 1.062(13) . ?
C182 H18E 1.074(13) . ?
C182 H18F 1.102(13) . ?
C43 H43 1.071(12) . ?
C43 C44 1.3915(15) . ?
C14 H14 1.064(12) . ?
C281 H28A 1.096(11) . ?
C281 H28B 1.099(11) . ?
C281 H28C 1.095(10) . ?
C282 H28D 1.099(11) . ?
C282 H28E 1.096(8) . ?
C282 H28F 1.097(11) . ?
C372 H37D 1.095(14) . ?
C372 H37E 1.103(13) . ?
C372 H37F 1.098(12) . ?
C46 H46 1.069(14) . ?
C46 C45 1.3766(16) . ?
C52 H52 1.065(12) . ?
C52 C53 1.3841(17) . ?
C271 H27A 1.091(14) . ?
C271 H27B 1.092(14) . ?
C271 H27C 1.098(13) . ?
C44 C45 1.3926(16) . ?
C53 H53 1.079(13) . ?
C45 H45 1.065(11) . ?
C172 H17D 1.099(11) . ?
C172 H17E 1.098(14) . ?
C172 H17F 1.096(13) . ?
C382 H38D 1.093(14) . ?
C382 H38E 1.096(14) . ?
C382 H38F 1.087(14) . ?
C272 H27D 1.095(15) . ?
C272 H27E 1.098(13) . ?
C272 H27F 1.080(14) . ?

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
C21 Sb1 O1 103.48(3) . . ?
C31 Sb1 O1 104.32(3) . . ?
C31 Sb1 C21 108.08(4) . . ?
C11 Sb1 O1 100.32(3) . . ?
C11 Sb1 C21 112.35(4) . . ?
C11 Sb1 C31 125.38(4) . . ?
H1 O1 Sb1 114.6(9) . . ?
C51 O3 H3 111.1(10) . . ?
C26 C21 Sb1 118.48(7) . . ?
C22 C21 Sb1 119.26(7) . . ?
C22 C21 C26 121.91(9) . . ?
C36 C31 Sb1 117.55(8) . . ?
C32 C31 Sb1 120.03(7) . . ?
C32 C31 C36 122.28(10) . . ?
C17 C12 C11 123.39(9) . . ?
C13 C12 C11 118.20(9) . . ?
C13 C12 C17 118.02(8) . . ?
C28 C26 C21 123.88(9) . . ?
C25 C26 C21 117.80(10) . . ?
C25 C26 C28 118.20(10) . . ?
C12 C11 Sb1 119.41(7) . . ?
C16 C11 Sb1 118.28(6) . . ?
C16 C11 C12 121.36(9) . . ?
O4 N3 O5 122.68(11) . . ?
C44 N3 O5 119.02(10) . . ?
C44 N3 O4 118.29(11) . . ?
C16 C15 H15 117.8(7) . . ?
C14 C15 H15 120.4(7) . . ?
C14 C15 C16 121.79(10) . . ?
H28 C28 C26 109.4(7) . . ?
C281 C28 C26 113.80(9) . . ?
C281 C28 H28 106.3(7) . . ?
C282 C28 C26 110.76(9) . . ?
C282 C28 H28 107.4(6) . . ?
C282 C28 C281 108.94(9) . . ?
C35 C36 C31 117.01(10) . . ?
C38 C36 C31 125.98(10) . . ?
C38 C36 C35 116.93(9) . . ?
C15 C16 C11 117.59(9) . . ?
C18 C16 C11 123.88(9) . . ?
C18 C16 C15 118.39(9) . . ?
H17 C17 C12 109.1(7) . . ?
C171 C17 C12 108.80(9) . . ?
C171 C17 H17 107.5(7) . . ?
C172 C17 C12 113.61(10) . . ?
C172 C17 H17 106.6(7) . . ?
C172 C17 C171 111.04(9) . . ?
O00G N2 O9 122.75(12) . . ?
C54 N2 O9 118.88(10) . . ?
C54 N2 O00G 118.36(10) . . ?
H18 C18 C16 107.0(7) . . ?
C181 C18 C16 110.14(8) . . ?
C181 C18 H18 108.5(7) . . ?
C182 C18 C16 112.36(9) . . ?
C182 C18 H18 109.1(7) . . ?
C182 C18 C181 109.63(9) . . ?
C51 C56 H56 119.2(8) . . ?
C55 C56 H56 120.4(8) . . ?
C55 C56 C51 120.32(10) . . ?
C42 C41 O2 121.30(9) . . ?
C46 C41 O2 121.07(10) . . ?
C46 C41 C42 117.63(10) . . ?
C23 C22 C21 117.58(10) . . ?
C27 C22 C21 124.19(9) . . ?
C27 C22 C23 118.20(10) . . ?
H35 C35 C36 118.7(8) . . ?
C34 C35 C36 121.65(10) . . ?
C34 C35 H35 119.7(8) . . ?
H23 C23 C22 118.9(8) . . ?
C24 C23 C22 121.03(11) . . ?
C24 C23 H23 120.0(8) . . ?
H34 C34 C35 119.8(8) . . ?
C33 C34 C35 120.11(12) . . ?
C33 C34 H34 120.1(8) . . ?
H13 C13 C12 118.4(7) . . ?
C14 C13 C12 121.08(9) . . ?
C14 C13 H13 120.4(7) . . ?
H38B C381 H38A 106.0(12) . . ?
H38C C381 H38A 108.3(12) . . ?
H38C C381 H38B 108.6(12) . . ?
C38 C381 H38A 111.5(9) . . ?
C38 C381 H38B 109.8(9) . . ?
C38 C381 H38C 112.4(8) . . ?
C32 C37 H37 108.5(7) . . ?
C371 C37 H37 108.3(7) . . ?
C371 C37 C32 111.22(9) . . ?
C372 C37 H37 106.3(7) . . ?
C372 C37 C32 112.30(11) . . ?
C372 C37 C371 110.06(10) . . ?
C56 C51 O3 122.64(10) . . ?
C52 C51 O3 117.94(9) . . ?
C52 C51 C56 119.42(11) . . ?
H17A C171 C17 109.5(8) . . ?
H17B C171 C17 110.7(8) . . ?
H17B C171 H17A 110.7(12) . . ?
H17C C171 C17 110.8(8) . . ?
H17C C171 H17A 108.4(12) . . ?
H17C C171 H17B 106.7(11) . . ?
C37 C32 C31 124.71(10) . . ?
C33 C32 C31 117.70(10) . . ?
C33 C32 C37 117.59(10) . . ?
H42 C42 C41 118.2(8) . . ?
C43 C42 C41 120.75(10) . . ?
C43 C42 H42 121.0(8) . . ?
C32 C33 C34 121.22(11) . . ?
H33 C33 C34 120.6(8) . . ?
H33 C33 C32 118.1(8) . . ?
H25 C25 C26 118.5(8) . . ?
C24 C25 C26 121.02(11) . . ?
C24 C25 H25 120.5(8) . . ?
C55 C54 N2 118.99(9) . . ?
C53 C54 N2 119.35(10) . . ?
C53 C54 C55 121.65(11) . . ?
H18A C181 C18 109.1(8) . . ?
H18B C181 C18 111.7(8) . . ?
H18B C181 H18A 114.3(13) . . ?
H18C C181 C18 108.7(9) . . ?
H18C C181 H18A 105.5(12) . . ?
H18C C181 H18B 107.1(12) . . ?
H27 C27 C22 109.7(8) . . ?
C271 C27 C22 111.23(9) . . ?
C271 C27 H27 106.9(7) . . ?
C272 C27 C22 111.21(9) . . ?
C272 C27 H27 106.8(7) . . ?
C272 C27 C271 110.76(10) . . ?
C25 C24 C23 120.34(10) . . ?
H24 C24 C23 118.8(8) . . ?
H24 C24 C25 120.9(8) . . ?
H37A C371 C37 110.2(9) . . ?
H37B C371 C37 110.2(8) . . ?
H37B C371 H37A 105.3(12) . . ?
H37C C371 C37 111.0(8) . . ?
H37C C371 H37A 109.1(12) . . ?
H37C C371 H37B 110.9(12) . . ?
C54 C55 C56 119.15(10) . . ?
H55 C55 C56 122.9(8) . . ?
H55 C55 C54 118.0(8) . . ?
C381 C38 C36 111.25(10) . . ?
H38 C38 C36 109.2(7) . . ?
H38 C38 C381 107.2(7) . . ?
C382 C38 C36 112.21(10) . . ?
C382 C38 C381 109.32(9) . . ?
C382 C38 H38 107.5(7) . . ?
H18D C182 C18 110.7(8) . . ?
H18E C182 C18 113.2(9) . . ?
H18E C182 H18D 104.5(12) . . ?
H18F C182 C18 112.2(9) . . ?
H18F C182 H18D 108.5(12) . . ?
H18F C182 H18E 107.3(11) . . ?
H43 C43 C42 123.7(8) . . ?
C44 C43 C42 119.80(10) . . ?
C44 C43 H43 116.4(8) . . ?
C13 C14 C15 119.51(10) . . ?
H14 C14 C15 121.2(7) . . ?
H14 C14 C13 119.1(7) . . ?
H28A C281 C28 109.0(8) . . ?
H28B C281 C28 109.0(8) . . ?
H28B C281 H28A 108.2(11) . . ?
H28C C281 C28 112.7(8) . . ?
H28C C281 H28A 109.8(10) . . ?
H28C C281 H28B 107.9(11) . . ?
H28D C282 C28 113.2(8) . . ?
H28E C282 C28 109.7(7) . . ?
H28E C282 H28D 107.7(11) . . ?
H28F C282 C28 109.8(7) . . ?
H28F C282 H28D 108.5(11) . . ?
H28F C282 H28E 107.8(11) . . ?
H37D C372 C37 111.9(9) . . ?
H37E C372 C37 110.1(9) . . ?
H37E C372 H37D 109.7(11) . . ?
H37F C372 C37 111.5(8) . . ?
H37F C372 H37D 106.2(12) . . ?
H37F C372 H37E 107.3(12) . . ?
H46 C46 C41 117.3(8) . . ?
C45 C46 C41 121.41(10) . . ?
C45 C46 H46 121.2(8) . . ?
H52 C52 C51 118.4(8) . . ?
C53 C52 C51 120.46(10) . . ?
C53 C52 H52 121.2(8) . . ?
H27A C271 C27 112.2(9) . . ?
H27B C271 C27 110.1(8) . . ?
H27B C271 H27A 105.1(12) . . ?
H27C C271 C27 109.9(8) . . ?
H27C C271 H27A 110.2(12) . . ?
H27C C271 H27B 109.2(12) . . ?
C43 C44 N3 119.14(10) . . ?
C45 C44 N3 119.87(10) . . ?
C45 C44 C43 120.99(10) . . ?
C52 C53 C54 118.99(10) . . ?
H53 C53 C54 120.5(8) . . ?
H53 C53 C52 120.5(8) . . ?
C44 C45 C46 119.34(10) . . ?
H45 C45 C46 120.4(8) . . ?
H45 C45 C44 120.3(8) . . ?
H17D C172 C17 111.4(9) . . ?
H17E C172 C17 109.2(9) . . ?
H17E C172 H17D 110.0(12) . . ?
H17F C172 C17 111.6(8) . . ?
H17F C172 H17D 106.0(13) . . ?
H17F C172 H17E 108.6(12) . . ?
H38D C382 C38 113.2(8) . . ?
H38E C382 C38 111.5(9) . . ?
H38E C382 H38D 107.8(13) . . ?
H38F C382 C38 109.6(8) . . ?
H38F C382 H38D 105.1(12) . . ?
H38F C382 H38E 109.4(13) . . ?
H27D C272 C27 110.2(9) . . ?
H27E C272 C27 111.9(9) . . ?
H27E C272 H27D 107.7(12) . . ?
H27F C272 C27 112.8(9) . . ?
H27F C272 H27D 106.4(13) . . ?
H27F C272 H27E 107.6(12) . . ?

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
Sb1 C21 C26 C28 17.10(8) . . . . ?
Sb1 C21 C26 C25 -167.05(8) . . . . ?
Sb1 C21 C22 C23 167.52(8) . . . . ?
Sb1 C21 C22 C27 -14.62(9) . . . . ?
Sb1 C31 C36 C35 -177.78(8) . . . . ?
Sb1 C31 C36 C38 -1.19(9) . . . . ?
Sb1 C31 C32 C37 -2.45(10) . . . . ?
Sb1 C31 C32 C33 177.49(8) . . . . ?
Sb1 C11 C12 C17 25.67(9) . . . . ?
Sb1 C11 C12 C13 -161.57(8) . . . . ?
Sb1 C11 C16 C15 162.59(8) . . . . ?
Sb1 C11 C16 C18 -21.79(9) . . . . ?
O2 C41 C42 C43 176.82(10) . . . . ?
O2 C41 C46 C45 -175.72(11) . . . . ?
O3 C51 C56 C55 179.62(11) . . . . ?
O3 C51 C52 C53 179.60(10) . . . . ?
O5 N3 C44 C43 -8.77(13) . . . . ?
O5 N3 C44 C45 171.28(11) . . . . ?
O9 N2 C54 C55 11.82(12) . . . . ?
O9 N2 C54 C53 -167.77(10) . . . . ?
C21 C26 C28 C281 -117.14(10) . . . . ?
C21 C26 C28 C282 119.73(10) . . . . ?
C21 C26 C25 C24 -1.80(11) . . . . ?
C21 C22 C23 C24 0.77(11) . . . . ?
C21 C22 C27 C271 114.45(11) . . . . ?
C21 C22 C27 C272 -121.58(11) . . . . ?
O4 N3 C44 C43 171.53(11) . . . . ?
O4 N3 C44 C45 -8.43(13) . . . . ?
C31 C36 C35 C34 0.90(12) . . . . ?
C31 C36 C38 C381 -106.60(11) . . . . ?
C31 C36 C38 C382 130.57(11) . . . . ?
C31 C32 C37 C371 -113.85(12) . . . . ?
C31 C32 C37 C372 122.31(11) . . . . ?
C31 C32 C33 C34 -0.50(12) . . . . ?
C12 C11 C16 C15 -6.21(11) . . . . ?
C12 C11 C16 C18 169.41(9) . . . . ?
C12 C13 C14 C15 -3.34(13) . . . . ?
C26 C25 C24 C23 -2.74(13) . . . . ?
C11 C16 C15 C14 0.44(12) . . . . ?
C11 C16 C18 C181 -119.77(11) . . . . ?
C11 C16 C18 C182 117.70(11) . . . . ?
N3 C44 C43 C42 -178.10(10) . . . . ?
N3 C44 C45 C46 179.17(11) . . . . ?
C15 C16 C18 C181 55.82(11) . . . . ?
C15 C16 C18 C182 -66.71(11) . . . . ?
O00G N2 C54 C55 -167.11(12) . . . . ?
O00G N2 C54 C53 13.30(14) . . . . ?
C36 C35 C34 C33 0.26(13) . . . . ?
N2 C54 C55 C56 -179.91(10) . . . . ?
N2 C54 C53 C52 179.14(10) . . . . ?
C56 C51 C52 C53 -0.53(12) . . . . ?
C56 C55 C54 C53 -0.33(14) . . . . ?
C41 C42 C43 C44 -0.27(13) . . . . ?
C41 C46 C45 C44 -1.88(13) . . . . ?
C22 C23 C24 C25 3.28(13) . . . . ?
C35 C34 C33 C32 -0.48(14) . . . . ?
C34 C33 C32 C37 179.45(11) . . . . ?
C51 C52 C53 C54 0.86(13) . . . . ?
C42 C43 C44 C45 1.85(13) . . . . ?
C43 C44 C45 C46 -0.78(13) . . . . ?


_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 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C28 H28 1 1.0800 0.0200 -0.0225
C181 H18B 1 1.0800 0.0200 -0.0181
C281 H28A 1 1.0800 0.0200 -0.0162
C281 H28B 1 1.0800 0.0200 -0.0192
C281 H28C 1 1.0800 0.0200 -0.0147
C282 H28D 1 1.0800 0.0200 -0.0186
C282 H28E 1 1.0800 0.0100 -0.0164
C282 H28F 1 1.0800 0.0200 -0.0173
C372 H37F 1 1.0800 0.0200 -0.0179
C172 H17D 1 1.0800 0.0200 -0.0193

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C15 H15 1 3
C28 H28 1 4
C17 H17 1 4
C18 H18 1 4
C35 H35 1 3
C23 H23 1 3
C34 H34 1 3
C13 H13 1 3
C381 H38A 1 10
C381 H38B 1 10
C381 H38C 1 10
C37 H37 1 4
C171 H17A 1 5
C171 H17B 1 5
C171 H17C 1 5
C42 H42 1 1
C33 H33 1 3
C25 H25 1 3
C181 H18A 1 6
C181 H18B 1 6
C181 H18C 1 6
C27 H27 1 4
C24 H24 1 3
C371 H37A 1 9
C371 H37B 1 9
C371 H37C 1 9
C55 H55 1 2
C55 H55 1 2
C38 H38 1 4
C182 H18D 1 6
C182 H18E 1 6
C182 H18F 1 6
C43 H43 1 1
C14 H14 1 3
C281 H28A 1 8
C281 H28B 1 8
C281 H28C 1 8
C282 H28D 1 8
C282 H28E 1 8
C282 H28F 1 8
C372 H37D 1 9
C372 H37E 1 9
C372 H37F 1 9
C52 H52 1 2
C271 H27A 1 7
C271 H27B 1 7
C271 H27C 1 7
C53 H53 1 2
C45 H45 1 1
C45 H45 1 1
C172 H17D 1 5
C172 H17E 1 5
C172 H17F 1 5
C382 H38D 1 10
C382 H38E 1 10
C382 H38F 1 10
C272 H27D 1 7
C272 H27E 1 7
C272 H27F 1 7

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.0698 0.0055 0.0086
2 0.0200 1.0633 0.0096 0.0152
3 0.0200 1.0821 0.0082 0.0182
4 0.0200 1.0941 0.0086 0.0158
5 0.0200 1.0903 0.0130 0.0243
6 0.0200 1.0779 0.0159 0.0236
7 0.0200 1.0922 0.0062 0.0123
8 0.0200 1.0971 0.0015 0.0024
9 0.0200 1.0955 0.0079 0.0169
10 0.0200 1.0940 0.0048 0.0070

####################################################################### 
# 
# 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_2b_triclinic
_database_code_depnum_ccdc_archive 'CCDC 2250580'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;

_vrf_PLAT420_2b_triclinic        
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: This OH group is buried within a pocket created by the isopropyl 
substituents, preventing it from engaging in an H-bonding interaction.
;

_audit_creation_date             2022-07-15
_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         '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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H52 S1 O4 F3 As1'
_chemical_oxdiff_usercomment     AG0006
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'

_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                   10.1956(2)
_cell_length_b                   14.2779(2)
_cell_length_c                   14.7095(2)
_cell_angle_alpha                92.4510(10)
_cell_angle_beta                 101.6540(10)
_cell_angle_gamma                100.5970(10)
_cell_volume                     2054.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18782
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      77.0620
_cell_measurement_theta_min      3.0690
_shelx_estimated_absorpt_T_max   0.637
_shelx_estimated_absorpt_T_min   0.474
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
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

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6843
_reflns_number_total             7326
_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       '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)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.056
_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
_refine_special_details          ?
_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)
;
_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 0.44992(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 . . . .


_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 1.7475(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_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_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) . . . . ?

_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
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2250586'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;

_vrf_PLAT355_6                   
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O2       - H2       .       1.14 Ang.  
RESPONSE: This H atom is covalently bonded to O2 but engages in a strong H-bond 
with O1. Its position between the two O atoms was refined using HAR.
;
# end Validation Reply Form

_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C42 H56 N O4 Sb'
_chemical_formula_sum            'C42 H56 N O4 Sb'
_chemical_formula_weight         760.677
_chemical_oxdiff_formula         'C42 H56 N1 O4'
_chemical_oxdiff_usercomment     'Dipp3SbOH PNP'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60640 1.48759 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.8747(2)
_cell_length_b                   12.6935(3)
_cell_length_c                   15.4719(3)
_cell_angle_alpha                87.478(2)
_cell_angle_beta                 77.760(2)
_cell_angle_gamma                83.096(2)
_cell_volume                     1881.15(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34167
_cell_measurement_temperature    99.95(17)
_cell_measurement_theta_max      38.1740
_cell_measurement_theta_min      2.1520
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.99699
_exptl_absorpt_correction_T_min  0.99699
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       sphere
_exptl_crystal_colour            colorless
_exptl_crystal_F_000             795.225
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0220
2 0 1 0.1489
-2 -1 -2 0.0677
-2 -1 -1 0.0665
0 1 0 0.0352
0 2 -1 0.0362
-1 0 0 0.0534
1 0 0 0.1531
0 1 -2 0.0305
-2 0 1 0.0454
2 0 -1 0.1454
-2 1 -1 0.0571
0 0 -1 0.0282
0 0 1 0.0338
0 -1 1 0.0237

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.053
_atom_sites_solution_primary     dual
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
0.0000 1.0000 1.0000 -0.0123 -0.0669 0.0254
2.0000 0.0000 1.0000 0.0027 -0.0490 -0.1371
-2.0000 -1.0000 -1.9999 0.0095 0.1159 0.1116
-2.0000 -1.0000 -0.9999 -0.0308 0.0920 0.1139
0.0000 1.0000 -0.0000 0.0280 -0.0430 0.0232
0.0000 2.0000 -1.0000 0.0964 -0.0620 0.0442
-1.0000 -0.0000 0.0000 -0.0215 0.0126 0.0697
1.0000 0.0000 -0.0000 0.0215 -0.0126 -0.0697
-0.0000 1.0000 -2.0000 0.1086 0.0049 0.0187
-2.0000 -0.0000 1.0000 -0.0833 0.0012 0.1416
2.0000 0.0000 -1.0000 0.0833 -0.0012 -0.1416
-2.0000 1.0000 -1.0000 0.0253 0.0061 0.1603
-0.0000 -0.0000 -1.0000 0.0403 0.0239 -0.0022
0.0000 0.0000 1.0000 -0.0403 -0.0239 0.0022
-0.0000 -1.0000 1.0000 -0.0683 0.0190 -0.0210

_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62483
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  80.00   0.50   10.84    --   25.02-142.00-177.00  114
  2  ω     24.00  75.00   0.50   10.84    --   25.02-129.00  -6.00  102
  3  ω    -68.00 -42.00   0.50   10.84    --  -25.02 118.00 -47.29   52
  4  ω    -30.00  -4.00   0.50   10.84    --  -25.02  38.00  60.00   52
  5  ω    -13.00  48.00   0.50   10.84    --  -25.02  38.00 -60.00  122
  6  ω    -33.00  -8.00   0.50   10.84    --  -25.02 -69.00 -99.70   50
  7  ω    -59.00 -11.00   0.50   10.84    --  -25.02 -57.00 150.00   96
  8  ω    -30.00  -5.00   0.50   10.84    --  -25.02 -73.00 -59.90   50
  9  ω     53.00  92.00   0.50   10.84    --   25.02 178.00 120.00   78
 10  ω      4.00  29.00   0.50   10.84    --   25.02  73.00 124.46   50
 11  ω    -48.00  22.00   0.50   10.84    --   25.02 -38.00  90.00  140
 12  ω      5.00  30.00   0.50   10.84    --   25.02  70.00 -46.55   50
 13  ω    -25.00   2.00   0.50   10.84    --   25.02 -19.00 -60.00   54
 14  ω      4.00  29.00   0.50   10.84    --   25.02  73.00 167.85   50
 15  ω    -31.00   5.00   0.50   10.84    --   25.02 -19.00 -30.00   72
 16  ω     30.00  58.00   0.50   10.84    --   25.02  57.00  30.00   56
 17  ω      4.00  29.00   0.50   10.84    --   25.02  73.00 -98.81   50
 18  ω      6.00  36.00   0.50   10.84    --   25.02  68.00 -72.95   60
 19  ω      8.00  33.00   0.50   10.84    --   25.02  70.00-137.89   50
 20  ω    -48.00  23.00   0.50   10.84    --   25.02 -38.00-150.00  142
 21  ω      8.00  33.00   0.50   10.84    --   25.02  70.00  73.21   50
 22  ω      5.00  32.00   0.50   10.84    --   25.02  71.00 -99.05   54
;
_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      0.0215189000
_diffrn_orient_matrix_UB_12      0.0280334000
_diffrn_orient_matrix_UB_13      -0.0403049000
_diffrn_orient_matrix_UB_21      -0.0125665000
_diffrn_orient_matrix_UB_22      -0.0429569000
_diffrn_orient_matrix_UB_23      -0.0239137000
_diffrn_orient_matrix_UB_31      -0.0696558000
_diffrn_orient_matrix_UB_32      0.0232003000
_diffrn_orient_matrix_UB_33      0.0022489000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                13292
_reflns_number_total             15034
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0393
_refine_diff_density_min         -0.5747
_refine_diff_density_rms         0.1179
_refine_ls_d_res_high            0.6400
_refine_ls_d_res_low             9.7707
_refine_ls_goodness_of_fit_ref   0.9511
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     601
_refine_ls_number_reflns         15034
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      0.9493
_refine_ls_shift/su_max          -0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+1.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       G:\Shared drives\Johnstone Lab\Personal Folder - JSWΞ-Ray Crystallography\TCJ00136-Dipp3SbO_PNP\N_2 No AnisoH\TCJ00136_manS18.wfn
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         B3LYP
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   2
   DATE:           2022-02-14_11-22-12
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-H17 \\sim C27-H27 \\sim C37-H37
 with sigma of 0.005
 C18-H18 \\sim C28-H28 \\sim C38-H38
 with sigma of 0.005
 C13-H13 \\sim C14-H14 \\sim C15-H15 \\sim C23-H23 \\sim C24-H24 \\sim C25-H25
\\sim C33-H33 \\sim C34-H34
 \\sim C35-H35
 with sigma of 0.01
 C42-H42 \\sim C43-H43 \\sim C45-H45 \\sim C46-H46
 with sigma of 0.01
 C171-H17d \\sim C171-H17e \\sim C171-H17f \\sim C172-H17a \\sim C172-H17b
\\sim C172-H17c \\sim C181-
 H18a \\sim C181-H18b \\sim C181-H18c \\sim C182-H18d \\sim C182-H18e \\sim
C182-H18f \\sim C271-H27a ~
 C271-H27b \\sim C271-H27c \\sim C272-H27d \\sim C272-H27e \\sim C272-H27f
\\sim C281-H28d \\sim C281-
 H28e \\sim C281-H28f \\sim C282-H28a \\sim C282-H28b \\sim C282-H28c \\sim
C371-H37d \\sim C371-H37e ~
 C371-H37f \\sim C372-H37a \\sim C372-H37b \\sim C372-H37c \\sim C381-H38d
\\sim C381-H38e \\sim C381-
 H38f \\sim C382-H38a \\sim C382-H38b \\sim C382-H38c
 with sigma of 0.01
;
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_refinement_flags_posn
Sb1 Sb 0.520678(8) 0.748904(6) 0.721486(5) 0.00848(2) Uani 1.000000 .
O1 O 0.61577(9) 0.73259(7) 0.60443(6) 0.01351(17) Uani 1.000000 .
O2 O 0.85033(9) 0.77837(8) 0.53938(6) 0.01652(18) Uani 1.000000 .
H2 H 0.745(3) 0.7524(18) 0.5726(15) 0.0198(2) Uiso 1.000000 .
O3 O 0.88183(13) 0.69299(10) 0.14092(7) 0.0306(2) Uani 1.000000 .
O4 O 1.06484(12) 0.77306(11) 0.13127(7) 0.0337(3) Uani 1.000000 .
N1 N 0.96017(13) 0.73784(10) 0.17475(8) 0.0207(2) Uani 1.000000 .
C21 C 0.53859(12) 0.58913(9) 0.77409(8) 0.0110(2) Uani 1.000000 .
C31 C 0.30674(11) 0.79125(9) 0.71451(8) 0.0107(2) Uani 1.000000 .
C38 C 0.25289(12) 0.91067(10) 0.85255(8) 0.0138(2) Uani 1.000000 D
H38 H 0.3556(10) 0.8742(12) 0.8607(10) 0.0166(3) Uiso 1.000000 D
C22 C 0.65921(12) 0.52266(10) 0.73566(8) 0.0128(2) Uani 1.000000 .
C45 C 0.81131(13) 0.70979(11) 0.32048(9) 0.0164(2) Uani 1.000000 D
H45 H 0.7478(15) 0.6647(13) 0.2891(11) 0.0197(3) Uiso 1.000000 D
C11 C 0.60459(11) 0.87798(10) 0.76954(8) 0.0110(2) Uani 1.000000 .
C12 C 0.61607(12) 0.97152(10) 0.71560(8) 0.0126(2) Uani 1.000000 .
C41 C 0.87249(12) 0.76964(10) 0.45292(8) 0.0131(2) Uani 1.000000 .
C37 C 0.34415(12) 0.65133(10) 0.59133(8) 0.0133(2) Uani 1.000000 D
H37 H 0.4481(10) 0.6367(13) 0.6078(10) 0.0159(3) Uiso 1.000000 D
C26 C 0.42127(12) 0.54736(10) 0.82664(8) 0.0121(2) Uani 1.000000 .
C44 C 0.92839(13) 0.75052(11) 0.26963(8) 0.0157(2) Uani 1.000000 .
C15 C 0.68798(13) 0.96170(11) 0.88247(9) 0.0164(2) Uani 1.000000 D
H15 H 0.7166(16) 0.9610(13) 0.9461(7) 0.0197(3) Uiso 1.000000 D
C16 C 0.64248(12) 0.87223(10) 0.85260(8) 0.0128(2) Uani 1.000000 .
C36 C 0.21807(12) 0.86711(10) 0.77067(8) 0.0131(2) Uani 1.000000 .
C18 C 0.63804(14) 0.77458(11) 0.91267(8) 0.0164(2) Uani 1.000000 D
H18 H 0.6087(16) 0.7077(9) 0.8807(10) 0.0197(3) Uiso 1.000000 D
C46 C 0.78343(12) 0.71988(10) 0.41135(8) 0.0144(2) Uani 1.000000 D
H46 H 0.6920(13) 0.6922(13) 0.4529(9) 0.0173(3) Uiso 1.000000 D
C33 C 0.12512(13) 0.77584(11) 0.63458(9) 0.0173(2) Uani 1.000000 D
H33 H 0.0815(16) 0.7452(13) 0.5837(9) 0.0208(3) Uiso 1.000000 D
C34 C 0.03960(13) 0.85486(12) 0.68584(10) 0.0211(3) Uani 1.000000 D
H34 H -0.0626(12) 0.8826(14) 0.6738(11) 0.0253(3) Uiso 1.000000 D
C23 C 0.65366(14) 0.41265(10) 0.74209(9) 0.0178(2) Uani 1.000000 D
H23 H 0.7436(13) 0.3597(12) 0.7118(10) 0.0214(3) Uiso 1.000000 D
C28 C 0.30418(12) 0.61471(10) 0.88704(8) 0.0136(2) Uani 1.000000 D
H28 H 0.3227(15) 0.6971(6) 0.8716(10) 0.0163(3) Uiso 1.000000 D
C13 C 0.66134(13) 1.05844(11) 0.74952(9) 0.0163(2) Uani 1.000000 D
H13 H 0.6676(17) 1.1321(10) 0.7113(10) 0.0196(3) Uiso 1.000000 D
C172 C 0.45738(14) 1.06599(12) 0.62036(10) 0.0206(3) Uani 1.000000 D
H17a H 0.3613(12) 1.0361(14) 0.6540(11) 0.0309(4) Uiso 1.000000 D
H17b H 0.4496(18) 1.0917(15) 0.5538(7) 0.0309(4) Uiso 1.000000 D
H17c H 0.4661(18) 1.1375(10) 0.6533(11) 0.0309(4) Uiso 1.000000 D
C32 C 0.26009(12) 0.74219(10) 0.64742(8) 0.0126(2) Uani 1.000000 .
C35 C 0.08541(13) 0.89907(11) 0.75362(9) 0.0187(3) Uani 1.000000 D
H35 H 0.0169(15) 0.9573(12) 0.7953(10) 0.0224(3) Uiso 1.000000 D
C372 C 0.27420(14) 0.54922(11) 0.61072(10) 0.0200(3) Uani 1.000000 D
H37a H 0.2613(18) 0.5235(15) 0.6796(7) 0.0301(4) Uiso 1.000000 D
H37b H 0.3382(16) 0.4863(11) 0.5720(11) 0.0301(4) Uiso 1.000000 D
H37c H 0.1747(12) 0.5499(15) 0.5918(12) 0.0301(4) Uiso 1.000000 D
C14 C 0.69632(14) 1.05442(11) 0.83175(9) 0.0176(2) Uani 1.000000 D
H14 H 0.7298(16) 1.1241(10) 0.8550(11) 0.0211(3) Uiso 1.000000 D
C382 C 0.14564(14) 0.88556(12) 0.93642(9) 0.0199(3) Uani 1.000000 D
H38a H 0.0454(12) 0.9278(14) 0.9335(12) 0.0298(4) Uiso 1.000000 D
H38b H 0.1788(18) 0.9026(15) 0.9961(8) 0.0298(4) Uiso 1.000000 D
H38c H 0.1313(18) 0.8019(8) 0.9421(12) 0.0298(4) Uiso 1.000000 D
C282 C 0.15921(14) 0.60159(12) 0.87112(10) 0.0210(3) Uani 1.000000 D
H28a H 0.1405(19) 0.5180(8) 0.8781(13) 0.0314(4) Uiso 1.000000 D
H28b H 0.1470(19) 0.6329(15) 0.8064(8) 0.0314(4) Uiso 1.000000 D
H28c H 0.0786(14) 0.6351(14) 0.9240(9) 0.0314(4) Uiso 1.000000 D
C17 C 0.58616(13) 0.98575(10) 0.62261(8) 0.0154(2) Uani 1.000000 D
H17 H 0.5668(16) 0.9079(8) 0.6015(11) 0.0185(3) Uiso 1.000000 D
C271 C 0.85596(14) 0.52476(12) 0.60037(9) 0.0202(3) Uani 1.000000 D
H27a H 0.9514(13) 0.5595(14) 0.5714(12) 0.0303(4) Uiso 1.000000 D
H27b H 0.7808(16) 0.5513(15) 0.5596(11) 0.0303(4) Uiso 1.000000 D
H27c H 0.8851(18) 0.4409(8) 0.6026(12) 0.0303(4) Uiso 1.000000 D
C181 C 0.78351(16) 0.73729(13) 0.93137(10) 0.0243(3) Uani 1.000000 D
H18a H 0.8595(16) 0.7254(16) 0.8694(8) 0.0364(4) Uiso 1.000000 D
H18b H 0.7795(19) 0.6647(10) 0.9701(11) 0.0364(4) Uiso 1.000000 D
H18c H 0.8072(19) 0.7977(12) 0.9725(12) 0.0364(4) Uiso 1.000000 D
C25 C 0.42015(14) 0.43712(11) 0.82998(9) 0.0168(2) Uani 1.000000 D
H25 H 0.3320(13) 0.3991(12) 0.8673(10) 0.0201(3) Uiso 1.000000 D
C171 C 0.71375(14) 1.02199(12) 0.55762(9) 0.0195(3) Uani 1.000000 D
H17d H 0.7309(18) 1.1027(9) 0.5706(12) 0.0293(4) Uiso 1.000000 D
H17e H 0.6992(18) 1.0247(15) 0.4901(7) 0.0293(4) Uiso 1.000000 D
H17f H 0.8068(14) 0.9691(13) 0.5625(12) 0.0293(4) Uiso 1.000000 D
C27 C 0.79754(12) 0.56293(11) 0.69502(8) 0.0142(2) Uani 1.000000 D
H27 H 0.7836(16) 0.6504(6) 0.6944(11) 0.0170(3) Uiso 1.000000 D
C24 C 0.53327(15) 0.37074(11) 0.78619(9) 0.0203(3) Uani 1.000000 D
H24 H 0.5316(18) 0.2845(8) 0.7895(12) 0.0244(3) Uiso 1.000000 D
C43 C 1.01651(13) 0.80226(12) 0.30868(9) 0.0194(3) Uani 1.000000 D
H43 H 1.1051(14) 0.8356(13) 0.2675(10) 0.0233(3) Uiso 1.000000 D
C371 C 0.36982(15) 0.67918(12) 0.49232(9) 0.0207(3) Uani 1.000000 D
H37d H 0.2727(13) 0.6940(15) 0.4696(12) 0.0310(4) Uiso 1.000000 D
H37e H 0.4297(17) 0.6112(12) 0.4549(11) 0.0310(4) Uiso 1.000000 D
H37f H 0.4317(16) 0.7442(11) 0.4769(12) 0.0310(4) Uiso 1.000000 D
C42 C 0.98883(13) 0.81140(12) 0.39948(9) 0.0187(3) Uani 1.000000 D
H42 H 1.0565(15) 0.8438(13) 0.4347(10) 0.0225(3) Uiso 1.000000 D
C381 C 0.26206(16) 1.03055(12) 0.84638(10) 0.0222(3) Uani 1.000000 D
H38d H 0.3453(15) 1.0574(15) 0.7949(10) 0.0334(4) Uiso 1.000000 D
H38e H 0.2785(19) 1.0580(15) 0.9080(8) 0.0334(4) Uiso 1.000000 D
H38f H 0.1641(13) 1.0681(14) 0.8331(12) 0.0334(4) Uiso 1.000000 D
C281 C 0.31156(15) 0.58715(12) 0.98388(9) 0.0210(3) Uani 1.000000 D
H28d H 0.2390(15) 0.6363(13) 1.0311(10) 0.0315(4) Uiso 1.000000 D
H28e H 0.4110(12) 0.5980(15) 0.9991(12) 0.0315(4) Uiso 1.000000 D
H28f H 0.2876(19) 0.5054(9) 1.0005(13) 0.0315(4) Uiso 1.000000 D
C182 C 0.53073(15) 0.79465(13) 0.99901(9) 0.0231(3) Uani 1.000000 D
H18d H 0.5553(19) 0.8569(12) 1.0369(12) 0.0347(4) Uiso 1.000000 D
H18e H 0.5292(18) 0.7272(11) 1.0435(10) 0.0347(4) Uiso 1.000000 D
H18f H 0.4265(12) 0.8101(15) 0.9871(12) 0.0347(4) Uiso 1.000000 D
C272 C 0.90153(14) 0.52923(13) 0.75464(10) 0.0234(3) Uani 1.000000 D
H27d H 0.9292(19) 0.4442(8) 0.7543(13) 0.0351(4) Uiso 1.000000 D
H27e H 0.8592(18) 0.5569(15) 0.8217(7) 0.0351(4) Uiso 1.000000 D
H27f H 0.9938(14) 0.5714(14) 0.7349(13) 0.0351(4) Uiso 1.000000 D


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
Sb1 O1 1.8627(9) . ?
Sb1 C21 2.1533(12) . ?
Sb1 C31 2.1406(11) . ?
Sb1 C11 2.1491(12) . ?
O1 H2 1.32(3) . ?
O2 H2 1.14(3) . ?
O2 C41 1.3162(15) . ?
O3 N1 1.2248(17) . ?
O4 N1 1.2290(16) . ?
N1 C44 1.4467(17) . ?
C21 C22 1.4093(16) . ?
C21 C26 1.4122(17) . ?
C31 C36 1.4132(16) . ?
C31 C32 1.4164(17) . ?
C38 H38 1.093(7) . ?
C38 C36 1.5234(17) . ?
C38 C382 1.5391(18) . ?
C38 C381 1.533(2) . ?
C22 C23 1.4023(18) . ?
C22 C27 1.5159(17) . ?
C45 H45 1.094(11) . ?
C45 C44 1.3947(18) . ?
C45 C46 1.3827(18) . ?
C11 C12 1.4227(17) . ?
C11 C16 1.4091(16) . ?
C12 C13 1.4005(18) . ?
C12 C17 1.5278(17) . ?
C41 C46 1.4125(18) . ?
C41 C42 1.4106(18) . ?
C37 H37 1.102(7) . ?
C37 C32 1.5248(17) . ?
C37 C372 1.5297(19) . ?
C37 C371 1.5314(19) . ?
C26 C28 1.5217(17) . ?
C26 C25 1.3993(18) . ?
C44 C43 1.396(2) . ?
C15 H15 1.080(9) . ?
C15 C16 1.4008(18) . ?
C15 C14 1.3865(19) . ?
C16 C18 1.5154(18) . ?
C36 C35 1.3999(16) . ?
C18 H18 1.098(7) . ?
C18 C181 1.5401(19) . ?
C18 C182 1.529(2) . ?
C46 H46 1.078(10) . ?
C33 H33 1.081(9) . ?
C33 C34 1.3895(19) . ?
C33 C32 1.4022(16) . ?
C34 H34 1.079(9) . ?
C34 C35 1.3905(19) . ?
C23 H23 1.080(9) . ?
C23 C24 1.392(2) . ?
C28 H28 1.091(7) . ?
C28 C282 1.5324(18) . ?
C28 C281 1.5383(18) . ?
C13 H13 1.086(9) . ?
C13 C14 1.3845(18) . ?
C172 H17a 1.084(9) . ?
C172 H17b 1.082(9) . ?
C172 H17c 1.082(9) . ?
C172 C17 1.5362(18) . ?
C35 H35 1.075(9) . ?
C372 H37a 1.087(9) . ?
C372 H37b 1.075(9) . ?
C372 H37c 1.081(9) . ?
C14 H14 1.082(9) . ?
C382 H38a 1.076(9) . ?
C382 H38b 1.081(9) . ?
C382 H38c 1.085(9) . ?
C282 H28a 1.096(9) . ?
C282 H28b 1.086(9) . ?
C282 H28c 1.075(9) . ?
C17 H17 1.105(7) . ?
C17 C171 1.5399(19) . ?
C271 H27a 1.089(9) . ?
C271 H27b 1.087(9) . ?
C271 H27c 1.070(9) . ?
C271 C27 1.5325(18) . ?
C181 H18a 1.089(9) . ?
C181 H18b 1.077(9) . ?
C181 H18c 1.094(9) . ?
C25 H25 1.090(9) . ?
C25 C24 1.3856(18) . ?
C171 H17d 1.091(9) . ?
C171 H17e 1.082(9) . ?
C171 H17f 1.086(9) . ?
C27 H27 1.102(7) . ?
C27 C272 1.5330(18) . ?
C24 H24 1.095(10) . ?
C43 H43 1.086(11) . ?
C43 C42 1.3804(19) . ?
C371 H37d 1.083(9) . ?
C371 H37e 1.098(9) . ?
C371 H37f 1.075(9) . ?
C42 H42 1.074(10) . ?
C381 H38d 1.092(9) . ?
C381 H38e 1.080(9) . ?
C381 H38f 1.081(9) . ?
C281 H28d 1.070(9) . ?
C281 H28e 1.083(9) . ?
C281 H28f 1.099(9) . ?
C182 H18d 1.083(9) . ?
C182 H18e 1.074(9) . ?
C182 H18f 1.077(9) . ?
C272 H27d 1.081(9) . ?
C272 H27e 1.089(9) . ?
C272 H27f 1.093(9) . ?

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
C21 Sb1 O1 102.57(4) . . ?
C31 Sb1 O1 105.10(4) . . ?
C31 Sb1 C21 107.23(4) . . ?
C11 Sb1 O1 105.22(4) . . ?
C11 Sb1 C21 123.81(4) . . ?
C11 Sb1 C31 111.08(4) . . ?
H2 O1 Sb1 125.7(9) . . ?
C41 O2 H2 111.1(11) . . ?
O2 H2 O1 172(2) . . ?
O4 N1 O3 122.65(13) . . ?
C44 N1 O3 118.93(12) . . ?
C44 N1 O4 118.42(13) . . ?
C22 C21 Sb1 116.11(9) . . ?
C26 C21 Sb1 120.47(8) . . ?
C26 C21 C22 121.48(11) . . ?
C36 C31 Sb1 122.36(8) . . ?
C32 C31 Sb1 116.07(8) . . ?
C32 C31 C36 121.51(10) . . ?
C36 C38 H38 109.6(8) . . ?
C382 C38 H38 108.0(9) . . ?
C382 C38 C36 111.09(11) . . ?
C381 C38 H38 105.6(9) . . ?
C381 C38 C36 113.22(11) . . ?
C381 C38 C382 108.99(11) . . ?
C23 C22 C21 117.88(11) . . ?
C27 C22 C21 123.63(11) . . ?
C27 C22 C23 118.27(10) . . ?
C44 C45 H45 120.0(9) . . ?
C46 C45 H45 120.7(9) . . ?
C46 C45 C44 119.15(12) . . ?
C12 C11 Sb1 117.45(8) . . ?
C16 C11 Sb1 121.61(9) . . ?
C16 C11 C12 120.91(11) . . ?
C13 C12 C11 117.56(11) . . ?
C17 C12 C11 126.01(11) . . ?
C17 C12 C13 116.42(11) . . ?
C46 C41 O2 122.28(11) . . ?
C42 C41 O2 119.21(11) . . ?
C42 C41 C46 118.51(12) . . ?
C32 C37 H37 108.6(8) . . ?
C372 C37 H37 108.2(9) . . ?
C372 C37 C32 111.15(10) . . ?
C371 C37 H37 105.8(9) . . ?
C371 C37 C32 112.15(11) . . ?
C371 C37 C372 110.73(11) . . ?
C28 C26 C21 123.33(11) . . ?
C25 C26 C21 117.96(11) . . ?
C25 C26 C28 118.38(11) . . ?
C45 C44 N1 119.44(12) . . ?
C43 C44 N1 119.32(12) . . ?
C43 C44 C45 121.23(12) . . ?
C16 C15 H15 121.0(9) . . ?
C14 C15 H15 117.8(9) . . ?
C14 C15 C16 121.12(12) . . ?
C15 C16 C11 118.70(12) . . ?
C18 C16 C11 124.25(11) . . ?
C18 C16 C15 117.05(11) . . ?
C38 C36 C31 124.41(10) . . ?
C35 C36 C31 117.91(11) . . ?
C35 C36 C38 117.52(11) . . ?
H18 C18 C16 110.8(9) . . ?
C181 C18 C16 110.74(11) . . ?
C181 C18 H18 105.7(8) . . ?
C182 C18 C16 111.40(11) . . ?
C182 C18 H18 107.3(9) . . ?
C182 C18 C181 110.76(11) . . ?
C41 C46 C45 120.90(12) . . ?
H46 C46 C45 121.6(9) . . ?
H46 C46 C41 117.5(9) . . ?
C34 C33 H33 115.4(8) . . ?
C32 C33 H33 123.4(9) . . ?
C32 C33 C34 121.22(12) . . ?
H34 C34 C33 120.8(9) . . ?
C35 C34 C33 119.94(11) . . ?
C35 C34 H34 119.2(9) . . ?
H23 C23 C22 119.6(9) . . ?
C24 C23 C22 120.87(11) . . ?
C24 C23 H23 119.5(9) . . ?
H28 C28 C26 106.1(8) . . ?
C282 C28 C26 113.22(11) . . ?
C282 C28 H28 107.7(8) . . ?
C281 C28 C26 109.00(10) . . ?
C281 C28 H28 110.3(8) . . ?
C281 C28 C282 110.41(11) . . ?
H13 C13 C12 119.6(9) . . ?
C14 C13 C12 122.03(12) . . ?
C14 C13 H13 118.3(9) . . ?
H17b C172 H17a 109.8(13) . . ?
H17c C172 H17a 107.3(14) . . ?
H17c C172 H17b 104.9(14) . . ?
C17 C172 H17a 112.4(10) . . ?
C17 C172 H17b 112.6(10) . . ?
C17 C172 H17c 109.4(9) . . ?
C37 C32 C31 124.30(10) . . ?
C33 C32 C31 117.89(11) . . ?
C33 C32 C37 117.73(11) . . ?
C34 C35 C36 121.34(12) . . ?
H35 C35 C36 118.9(9) . . ?
H35 C35 C34 119.7(9) . . ?
H37a C372 C37 113.0(10) . . ?
H37b C372 C37 109.1(10) . . ?
H37b C372 H37a 107.0(14) . . ?
H37c C372 C37 116.1(10) . . ?
H37c C372 H37a 107.8(14) . . ?
H37c C372 H37b 103.0(13) . . ?
C13 C14 C15 119.63(12) . . ?
H14 C14 C15 121.4(9) . . ?
H14 C14 C13 119.0(9) . . ?
H38a C382 C38 109.7(10) . . ?
H38b C382 C38 112.0(10) . . ?
H38b C382 H38a 111.7(13) . . ?
H38c C382 C38 111.9(10) . . ?
H38c C382 H38a 106.4(13) . . ?
H38c C382 H38b 105.0(14) . . ?
H28a C282 C28 110.5(9) . . ?
H28b C282 C28 111.1(10) . . ?
H28b C282 H28a 110.4(14) . . ?
H28c C282 C28 111.1(10) . . ?
H28c C282 H28a 100.3(14) . . ?
H28c C282 H28b 112.9(13) . . ?
C172 C17 C12 111.80(11) . . ?
H17 C17 C12 107.9(9) . . ?
H17 C17 C172 108.8(8) . . ?
C171 C17 C12 110.14(10) . . ?
C171 C17 C172 109.73(11) . . ?
C171 C17 H17 108.4(9) . . ?
H27b C271 H27a 106.8(14) . . ?
H27c C271 H27a 105.8(13) . . ?
H27c C271 H27b 115.6(14) . . ?
C27 C271 H27a 110.9(10) . . ?
C27 C271 H27b 109.0(10) . . ?
C27 C271 H27c 108.6(10) . . ?
H18a C181 C18 110.0(10) . . ?
H18b C181 C18 109.4(10) . . ?
H18b C181 H18a 110.5(14) . . ?
H18c C181 C18 106.6(10) . . ?
H18c C181 H18a 113.1(15) . . ?
H18c C181 H18b 107.0(15) . . ?
H25 C25 C26 122.3(9) . . ?
C24 C25 C26 121.00(12) . . ?
C24 C25 H25 116.7(9) . . ?
H17d C171 C17 111.8(10) . . ?
H17e C171 C17 111.5(10) . . ?
H17e C171 H17d 105.0(14) . . ?
H17f C171 C17 110.2(10) . . ?
H17f C171 H17d 108.6(13) . . ?
H17f C171 H17e 109.6(13) . . ?
C271 C27 C22 112.70(11) . . ?
H27 C27 C22 109.0(8) . . ?
H27 C27 C271 108.9(9) . . ?
C272 C27 C22 109.08(11) . . ?
C272 C27 C271 110.92(10) . . ?
C272 C27 H27 106.0(8) . . ?
C25 C24 C23 120.19(13) . . ?
H24 C24 C23 119.3(9) . . ?
H24 C24 C25 120.4(9) . . ?
H43 C43 C44 119.8(9) . . ?
C42 C43 C44 119.38(12) . . ?
C42 C43 H43 120.8(9) . . ?
H37d C371 C37 111.3(10) . . ?
H37e C371 C37 109.3(10) . . ?
H37e C371 H37d 106.2(14) . . ?
H37f C371 C37 111.1(10) . . ?
H37f C371 H37d 112.2(14) . . ?
H37f C371 H37e 106.4(14) . . ?
C43 C42 C41 120.80(12) . . ?
H42 C42 C41 115.3(9) . . ?
H42 C42 C43 123.7(9) . . ?
H38d C381 C38 116.1(10) . . ?
H38e C381 C38 110.0(10) . . ?
H38e C381 H38d 106.0(15) . . ?
H38f C381 C38 107.0(10) . . ?
H38f C381 H38d 107.4(14) . . ?
H38f C381 H38e 110.3(14) . . ?
H28d C281 C28 114.1(10) . . ?
H28e C281 C28 113.2(10) . . ?
H28e C281 H28d 102.8(13) . . ?
H28f C281 C28 110.4(10) . . ?
H28f C281 H28d 105.8(14) . . ?
H28f C281 H28e 110.1(14) . . ?
H18d C182 C18 112.1(11) . . ?
H18e C182 C18 112.3(10) . . ?
H18e C182 H18d 103.3(14) . . ?
H18f C182 C18 111.3(10) . . ?
H18f C182 H18d 111.8(14) . . ?
H18f C182 H18e 105.5(14) . . ?
H27d C272 C27 111.2(10) . . ?
H27e C272 C27 110.3(10) . . ?
H27e C272 H27d 111.0(15) . . ?
H27f C272 C27 110.4(10) . . ?
H27f C272 H27d 111.4(14) . . ?
H27f C272 H27e 102.2(14) . . ?

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
Sb1 C21 C22 C23 -156.68(9) . . . . ?
Sb1 C21 C22 C27 28.82(10) . . . . ?
Sb1 C21 C26 C28 -31.70(11) . . . . ?
Sb1 C21 C26 C25 155.07(9) . . . . ?
Sb1 C31 C36 C38 -12.51(12) . . . . ?
Sb1 C31 C36 C35 172.11(10) . . . . ?
Sb1 C31 C32 C37 9.71(11) . . . . ?
Sb1 C31 C32 C33 -173.52(9) . . . . ?
Sb1 C11 C12 C13 175.56(9) . . . . ?
Sb1 C11 C12 C17 -5.70(11) . . . . ?
Sb1 C11 C16 C15 -175.89(9) . . . . ?
Sb1 C11 C16 C18 4.38(11) . . . . ?
O2 C41 C46 C45 -178.50(12) . . . . ?
O2 C41 C42 C43 179.01(12) . . . . ?
O3 N1 C44 C45 1.23(15) . . . . ?
O3 N1 C44 C43 -179.51(13) . . . . ?
O4 N1 C44 C45 -179.05(12) . . . . ?
O4 N1 C44 C43 0.22(15) . . . . ?
N1 C44 C45 C46 178.43(12) . . . . ?
N1 C44 C43 C42 -177.92(12) . . . . ?
C21 C22 C23 C24 -0.89(14) . . . . ?
C21 C22 C27 C271 -127.14(13) . . . . ?
C21 C22 C27 C272 109.21(13) . . . . ?
C21 C26 C28 C282 127.25(12) . . . . ?
C21 C26 C28 C281 -109.45(13) . . . . ?
C21 C26 C25 C24 2.75(14) . . . . ?
C31 C36 C38 C382 -119.45(14) . . . . ?
C31 C36 C38 C381 117.54(14) . . . . ?
C31 C36 C35 C34 2.48(15) . . . . ?
C31 C32 C37 C372 113.68(13) . . . . ?
C31 C32 C37 C371 -121.76(13) . . . . ?
C31 C32 C33 C34 0.07(15) . . . . ?
C38 C36 C35 C34 -173.23(13) . . . . ?
C22 C23 C24 C25 -4.66(16) . . . . ?
C45 C44 C43 C42 1.33(15) . . . . ?
C45 C46 C41 C42 1.62(15) . . . . ?
C11 C12 C13 C14 1.06(13) . . . . ?
C11 C12 C17 C172 112.73(13) . . . . ?
C11 C12 C17 C171 -124.99(13) . . . . ?
C11 C16 C15 C14 -0.17(14) . . . . ?
C11 C16 C18 C181 121.00(13) . . . . ?
C11 C16 C18 C182 -115.25(13) . . . . ?
C12 C13 C14 C15 0.59(15) . . . . ?
C41 C42 C43 C44 -0.33(16) . . . . ?
C37 C32 C33 C34 177.06(12) . . . . ?
C26 C25 C24 C23 3.70(15) . . . . ?
C15 C16 C18 C181 -58.74(13) . . . . ?
C15 C16 C18 C182 65.01(13) . . . . ?
C36 C35 C34 C33 1.26(17) . . . . ?


_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 1.640
_oxdiff_exptl_absorpt_empirical_full_min 0.631
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C38 H38 1 2
C45 H45 1 4
C37 H37 1 1
C15 H15 1 3
C18 H18 1 2
C46 H46 1 4
C33 H33 1 3
C34 H34 1 3
C23 H23 1 3
C28 H28 1 2
C13 H13 1 3
C172 H17a 1 5
C172 H17b 1 5
C172 H17c 1 5
C35 H35 1 3
C372 H37a 1 5
C372 H37b 1 5
C372 H37c 1 5
C14 H14 1 3
C382 H38a 1 5
C382 H38b 1 5
C382 H38c 1 5
C282 H28a 1 5
C282 H28b 1 5
C282 H28c 1 5
C17 H17 1 1
C271 H27a 1 5
C271 H27b 1 5
C271 H27c 1 5
C181 H18a 1 5
C181 H18b 1 5
C181 H18c 1 5
C25 H25 1 3
C171 H17d 1 5
C171 H17e 1 5
C171 H17f 1 5
C27 H27 1 1
C24 H24 1 3
C43 H43 1 4
C371 H37d 1 5
C371 H37e 1 5
C371 H37f 1 5
C42 H42 1 4
C381 H38d 1 5
C381 H38e 1 5
C381 H38f 1 5
C281 H28d 1 5
C281 H28e 1 5
C281 H28f 1 5
C182 H18d 1 5
C182 H18e 1 5
C182 H18f 1 5
C272 H27d 1 5
C272 H27e 1 5
C272 H27f 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0050 1.1028 0.0014 0.0020
2 0.0050 1.0939 0.0029 0.0039
3 0.0100 1.0833 0.0058 0.0122
4 0.0100 1.0829 0.0078 0.0113
5 0.0100 1.0838 0.0073 0.0157
