# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2115403'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H32 F12 N6 O16 S4 U'
_chemical_formula_weight         1206.78

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'
U U -4.3638 13.4090 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.9388(2)
_cell_length_b                   28.0055(5)
_cell_length_c                   13.24770(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.9710(10)
_cell_angle_gamma                90
_cell_volume                     4057.80(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    98035
_cell_measurement_theta_min      3.1660
_cell_measurement_theta_max      76.9670

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless,translucent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_correction_T_min  0.02188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.314
_oxdiff_exptl_absorpt_empirical_full_max 22.980
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            83885
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         85.220
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0458092000
_diffrn_orient_matrix_UB_12      -0.0472996000
_diffrn_orient_matrix_UB_13      -0.0465478000
_diffrn_orient_matrix_UB_21      -0.1315840000
_diffrn_orient_matrix_UB_22      0.0197560000
_diffrn_orient_matrix_UB_23      -0.0034432000
_diffrn_orient_matrix_UB_31      0.0216240000
_diffrn_orient_matrix_UB_32      0.0200214000
_diffrn_orient_matrix_UB_33      -0.1065135000
_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  10.00   0.50    0.11    --  -47.82  37.00 -30.00  104
  2  ω    -20.00  14.00   0.50    0.11    --   14.00 102.00  45.96   68
  3  ω     14.00  39.00   0.50    0.11    --   42.00  88.00  93.69   50
  4  ω     30.00  56.00   0.50    0.11    --   54.00  79.00 146.29   52
  5  ω     42.00  68.00   0.50    0.11    --   66.00  79.00  75.04   52
  6  ω     38.00  64.00   0.50    0.11    --   62.00  79.00  56.37   52
  7  ω     38.00  65.00   0.50    0.11    --   62.00  79.00  -0.60   54
  8  ω     48.00  96.00   0.50    0.11    --   70.00  76.00  12.46   96
  9  ω    107.00 133.00   0.50    0.11    --   66.00  79.00  75.04   52
 10  ω    125.00 174.00   0.50    0.45    --  107.75  94.00  32.00   98
 11  ω    140.00 167.00   0.50    0.45    --  107.75  77.00  30.00   54
 12  ω    123.00 149.00   0.50    0.45    --  107.75  77.00  60.00   52
 13  ω    123.00 150.00   0.50    0.45    --  107.75  77.00  90.00   54
 14  ω    138.00 163.00   0.50    0.45    --  107.75  45.00 150.00   50
 15  ω    128.00 177.00   0.50    0.45    --  107.75  77.00 120.00   98
 16  ω    110.00 155.00   0.50    0.45    --  107.75  30.00   0.00   90
 17  ω    106.00 132.00   0.50    0.45    --  107.75  45.00 -90.00   52
 18  ω    137.00 178.00   0.50    0.45    --  107.75  45.00 -90.00   82
 19  ω    125.00 157.00   0.50    0.45    --  107.75  77.00-150.00   64
 20  ω    134.00 165.00   0.50    0.45    --  107.75  45.00-180.00   62
 21  ω    125.00 170.00   0.50    0.45    --  107.75  77.00-120.00   90
 22  ω    114.00 139.00   0.50    0.11    --   66.00  72.00-136.54   50
 23  ω     95.00 178.00   0.50    0.45    --  107.75  61.00-120.00  166
 24  ω    122.00 148.00   0.50    0.45    --  107.75  77.00 -90.00   52
 25  ω     91.00 126.00   0.50    0.45    --  107.75  61.00 -90.00   70
 26  ω     95.00 174.00   0.50    0.45    --  107.75  45.00 -60.00  158
 27  ω    109.00 178.00   0.50    0.45    --  107.75  30.00  30.00  138
 28  ω     96.00 164.00   0.50    0.45    --  107.75  45.00  60.00  136
 29  ω     96.00 135.00   0.50    0.45    --  107.75  45.00 150.00   78
 30  ω     92.00 176.00   0.50    0.45    --  107.75  60.00  74.59  168
 31  ω    102.00 161.00   0.50    0.45    --  107.75 125.00 -60.00  118
 32  ω     91.00 156.00   0.50    0.45    --  107.75  61.00 -60.00  130
 33  ω     87.00 128.00   0.50    0.45    --  107.75  77.00  30.00   82
 34  ω     85.00 149.00   0.50    0.45    --  107.75  77.00 -30.00  128
 35  ω     92.00 175.00   0.50    0.45    --  107.75  61.00  60.00  166
 36  ω     92.00 165.00   0.50    0.45    --  107.75  61.00  90.00  146
 37  ω     91.00 176.00   0.50    0.45    --  107.75  61.00 150.00  170
 38  ω     88.00 178.00   0.50    0.45    --  107.75  70.00  17.96  180
 39  ω     84.00 135.00   0.50    0.11    --   62.00  80.00-121.48  102
 40  ω     85.00 113.00   0.50    0.45    --  107.75  77.00-150.00   56
 41  ω     91.00 134.00   0.50    0.45    --  107.75  61.00-180.00   86
 42  ω     91.00 160.00   0.50    0.45    --  107.75  61.00-150.00  138
 43  ω     91.00 169.00   0.50    0.45    --  107.75  61.00 -30.00  156
 44  ω     88.00 167.00   0.50    0.45    --  107.75  70.00 111.15  158
 45  ω     86.00 112.00   0.50    0.45    --  107.75  77.00  60.00   52
 46  ω     85.00 141.00   0.50    0.45    --  107.75  77.00   0.00  112
 47  ω     85.00 154.00   0.50    0.45    --  107.75  77.00 -60.00  138
 48  ω     85.00 168.00   0.50    0.45    --  107.75  77.00-180.00  166
 49  ω     85.00 111.00   0.50    0.45    --  107.75  77.00-120.00   52
 50  ω     85.00 114.00   0.50    0.45    --  107.75  77.00 -90.00   58
 51  ω     71.00  97.00   0.50    0.11    --   54.00  77.00-137.46   52
 52  ω     41.00  91.00   0.50    0.11    --   62.00  73.00 -84.36  100
 53  ω     38.00  64.00   0.50    0.11    --   62.00  80.00-121.48   52
 54  ω     45.00  76.00   0.50    0.11    --   66.00  72.00-136.54   62
 55  ω     32.00  63.00   0.50    0.11    --   54.00  77.00-137.46   62
 56  ω     31.00  63.00   0.50    0.11    --   54.00  77.00-175.62   64
 57  ω      8.00  34.00   0.50    0.11    --   38.00  92.00-129.51   52
 58  ω     17.00  42.00   0.50    0.11    --   46.00  90.00 -65.91   50
 59  ω     43.00  69.00   0.50    0.11    --   66.00  78.00 -69.56   52
 60  ω     47.00  72.00   0.50    0.11    --   70.00  78.00  14.12   50
 61  ω     74.00  99.00   0.50    0.45    --   94.00  73.00  28.76   50
 62  ω     91.00 159.00   0.50    0.45    --  107.75  61.00   0.00  136
 63  ω     85.00 119.00   0.50    0.45    --  107.75  77.00  90.00   68
 64  ω     87.00 113.00   0.50    0.45    --  107.75  77.00 120.00   52
 65  ω     85.00 154.00   0.50    0.45    --  107.75  77.00 150.00  138
 66  ω     84.00 138.00   0.50    0.45    --  107.75  79.00 169.85  108
 67  ω     35.00  71.00   0.50    0.45    --  107.75 -61.00 120.00   72
 68  ω     81.00 106.00   0.50    0.45    --  107.75 -77.00  90.00   50
 69  ω     83.00 108.00   0.50    0.45    --  107.75-110.00  50.51   50
 70  ω     68.00 132.00   0.50    0.45    --  107.75-155.00  60.04  128
 71  ω     79.00 110.00   0.50    0.45    --  107.75-125.00 150.00   62
 72  ω     83.00 109.00   0.50    0.45    --  107.75-125.00 120.00   52
 73  ω     57.00 118.00   0.50    0.45    --  107.75-133.00  13.17  122
 74  ω     75.00 112.00   0.50    0.45    --  107.75-125.00 -60.00   74
 75  ω     72.00 101.00   0.50    0.45    --  107.75 -94.00 -79.00   58
 76  ω     73.00 107.00   0.50    0.45    --  107.75-102.00-118.78   68
 77  ω     84.00 109.00   0.50    0.45    --  107.75-125.00-180.00   50
 78  ω     79.00 106.00   0.50    0.45    --  107.75 -94.00-180.00   54
 79  ω     74.00 112.00   0.50    0.45    --  107.75-125.00-150.00   76
 80  ω     56.00 106.00   0.50    0.45    --  107.75 -77.00-120.00  100
 81  ω     50.00 112.00   0.50    0.45    --  107.75-125.00 -30.00  124
 82  ω     43.00  71.00   0.50    0.45    --  107.75 -61.00-150.00   56
 83  ω     35.00  63.00   0.50    0.45    --  107.75-102.00-118.78   56
 84  ω     38.00  66.00   0.50    0.45    --  107.75-125.00-150.00   56
 85  ω     44.00  69.00   0.50    0.45    --  107.75-125.00-180.00   50
 86  ω     36.00 112.00   0.50    0.45    --  107.75-125.00-120.00  152
 87  ω     34.00  96.00   0.50    0.11    --   47.82-125.00 -60.00  124
 88  ω     36.00  94.00   0.50    0.45    --  107.75 -77.00  30.00  116
 89  ω     40.00  98.00   0.50    0.45    --  107.75 -97.00   5.65  116
 90  ω     36.00  97.00   0.50    0.45    --  107.75 -94.00  30.00  122
 91  ω     35.00  73.00   0.50    0.45    --  107.75-125.00 150.00   76
 92  ω     35.00  83.00   0.50    0.45    --  107.75 -77.00 120.00   96
 93  ω     35.00  65.00   0.50    0.45    --  107.75-125.00 120.00   60
 94  ω     35.00  77.00   0.50    0.45    --  107.75 -77.00  90.00   84
 95  ω     36.00  91.00   0.50    0.45    --  107.75 -77.00  60.00  110
 96  ω     36.00  86.00   0.50    0.45    --  107.75-125.00   0.00  100
 97  ω     35.00  69.00   0.50    0.45    --  107.75 -61.00 -90.00   68
 98  ω     35.00 107.00   0.50    0.45    --  107.75-102.00-126.34  144
 99  ω     37.00  69.00   0.50    0.45    --  107.75 -94.00-180.00   64
100  ω     -5.00  52.00   0.50    0.11    --   47.82 -94.00 -79.00  114
101  ω     37.00  63.00   0.50    0.45    --  107.75-110.00  50.51   52
102  ω    -12.00  16.00   0.50    0.11    --   14.00  84.00 -41.46   56
103  ω     -6.00  22.00   0.50    0.11    --   22.00  89.00 -66.28   56
104  ω     13.00  42.00   0.50    0.11    --   42.00  91.00   0.73   58
105  ω    -11.00  22.00   0.50    0.11    --   18.00  91.00-179.14   66
106  ω    -75.00  22.00   0.50    0.11    --  -47.82  94.00  32.00  194
107  ω    -71.00 -46.00   0.50    0.45    --  -86.25  94.00  32.00   50
108  ω    -74.00 -49.00   0.50    0.45    --  -70.00 -72.00  37.94   50
109  ω    -66.00 -30.00   0.50    0.11    --  -54.00 -79.00  26.36   72
110  ω    -52.00 -26.00   0.50    0.11    --  -50.00 -80.00 -25.44   52
111  ω    -66.00 -31.00   0.50    0.11    --  -54.00 -79.00 -86.09   70
112  ω    -62.00 -36.00   0.50    0.11    --  -58.00 -80.00 -52.41   52
113  ω    -77.00 -52.00   0.50    0.45    --  -74.00 -75.00-134.12   50
114  ω    -67.00 -25.00   0.50    0.11    --  -47.82 -77.00-150.00   84
115  ω    -77.00 -51.00   0.50    0.45    --  -74.00 -76.00 -49.68   52
116  ω    -81.00 -55.00   0.50    0.45    --  -78.00 -76.00 -58.52   52
117  ω    -81.00 -55.00   0.50    0.45    --  -78.00 -76.00 -80.60   52
118  ω    -99.00 -63.00   0.50    0.45    --  -86.25 -77.00-150.00   72
119  ω    -87.00 -54.00   0.50    0.45    --  -74.00 -70.00-174.83   66
120  ω    -89.00 -63.00   0.50    0.45    --  -86.25 -77.00 -90.00   52
121  ω    -93.00 -65.00   0.50    0.45    --  -86.25 -73.00 -61.08   56
122  ω    -89.00 -63.00   0.50    0.45    --  -86.25 -77.00 -30.00   52
123  ω    -81.00 -55.00   0.50    0.45    --  -78.00 -76.00  31.69   52
124  ω    -80.00 -54.00   0.50    0.45    --  -74.00 -74.00  81.69   52
125  ω    -67.00 -42.00   0.50    0.11    --  -66.00 -79.00 104.55   50
126  ω    -70.00 -30.00   0.50    0.11    --  -54.00 -80.00 102.34   80
127  ω    -67.00 -42.00   0.50    0.11    --  -66.00 -80.00 166.40   50
128  ω    -78.00 -52.00   0.50    0.45    --  -74.00 -74.00 149.76   52
129  ω    -82.00 -52.00   0.50    0.45    --  -74.00 -75.00 162.96   60
130  ω    -80.00 -55.00   0.50    0.45    --  -78.00 -78.00 141.99   50
131  ω    -84.00 -59.00   0.50    0.45    --  -82.00 -77.00  68.59   50
132  ω    -89.00 -63.00   0.50    0.45    --  -86.00 -76.00 121.64   52
133  ω    -88.00 -63.00   0.50    0.45    --  -86.25 -77.00  90.00   50
134  ω    -89.00 -64.00   0.50    0.45    --  -86.25 -75.00 108.23   50
135  ω    -88.00 -63.00   0.50    0.45    --  -86.25 -77.00 170.47   50
136  ω    -95.00 -65.00   0.50    0.45    --  -86.25 -73.00 128.82   60
137  ω    -97.00 -64.00   0.50    0.45    --  -86.25 -77.00  60.00   66
138  ω    -90.00 -63.00   0.50    0.45    --  -86.25 -77.00  30.00   54
139  ω    -91.00 -65.00   0.50    0.45    --  -86.25 -72.00  37.84   52
140  ω    -88.00 -63.00   0.50    0.45    --  -86.25 -77.00  11.65   50
141  ω   -113.00 -63.00   0.50    0.45    --  -86.25 -77.00   1.87  100
142  ω    -95.00 -63.00   0.50    0.45    --  -86.25 -78.00 -97.40   64
143  ω    -89.00 -64.00   0.50    0.45    --  -86.25 -76.00-137.02   50
144  ω    -91.00 -63.00   0.50    0.45    --  -86.25 -77.00-120.00   56
145  ω   -100.00 -69.00   0.50    0.45    --  -86.25 -69.00-178.48   62
146  ω   -118.00 -91.00   0.50    0.11    --  -47.82 -77.00-150.00   54
147  ω   -129.00-104.00   0.50    0.45    --  -86.25 -94.00 -79.00   50
148  ω   -146.00-120.00   0.50    0.45    --  -86.25 -77.00   1.87   52
149  ω   -151.00 -63.00   0.50    0.45    --  -86.00 -76.00 -17.72  176
150  ω   -126.00 -84.00   0.50    0.11    --  -54.00 -80.00 102.34   84
151  ω   -126.00 -80.00   0.50    0.11    --  -54.00 -79.00  26.36   92
152  ω   -117.00 -65.00   0.50    0.45    --  -86.25 -73.00 138.96  104
153  ω   -159.00-106.00   0.50    0.45    --  -86.25 -77.00-120.00  106
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
017343b0e21539db862d788cfd2c0bc3a0000498a2d
;
_diffrn_oxdiff_digest_hkl        
;
01f0ad179e92c4833a2dd928726c2eb28ab713
;
_reflns_number_total             8573
_reflns_number_gt                7566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SIR - 2014'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+8.3842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8573
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0712(7) -0.0514(2) 0.8884(5) 0.0578(15) Uani 1 1 d . . . . .
C2 C -0.1623(7) -0.0195(3) 0.9399(5) 0.0584(15) Uani 1 1 d . . . . .
H2A H -0.245285 -0.027614 0.919361 0.070 Uiso 1 1 calc R U . . .
H2B H -0.154720 -0.022271 1.012715 0.070 Uiso 1 1 calc R U . . .
C3 C -0.2109(6) 0.0623(3) 0.9479(5) 0.0612(15) Uani 1 1 d . . . . .
H3A H -0.204257 0.063238 1.020952 0.073 Uiso 1 1 calc R U . . .
H3B H -0.295253 0.055922 0.928480 0.073 Uiso 1 1 calc R U . . .
C4 C -0.1675(6) 0.1088(2) 0.9023(5) 0.0580(14) Uani 1 1 d . . . . .
C5 C -0.1602(10) -0.1211(3) 0.9725(6) 0.088(3) Uani 1 1 d . . . . .
H5A H -0.221855 -0.098531 0.991405 0.132 Uiso 1 1 calc R U . . .
H5B H -0.118759 -0.132705 1.032088 0.132 Uiso 1 1 calc R U . . .
H5C H -0.197790 -0.147315 0.937216 0.132 Uiso 1 1 calc R U . . .
C6 C 0.0104(11) -0.1287(3) 0.8500(7) 0.097(3) Uani 1 1 d . . . . .
H6A H -0.034944 -0.144530 0.797153 0.146 Uiso 1 1 calc R U . . .
H6B H 0.045819 -0.152081 0.894733 0.146 Uiso 1 1 calc R U . . .
H6C H 0.074199 -0.109833 0.821119 0.146 Uiso 1 1 calc R U . . .
C7 C -0.3242(9) 0.1517(4) 0.9960(8) 0.098(3) Uani 1 1 d . . . . .
H7A H -0.398109 0.154498 0.956343 0.147 Uiso 1 1 calc R U . . .
H7B H -0.315866 0.179011 1.039394 0.147 Uiso 1 1 calc R U . . .
H7C H -0.327232 0.123229 1.036137 0.147 Uiso 1 1 calc R U . . .
C8 C -0.1784(10) 0.1943(3) 0.8870(8) 0.096(3) Uani 1 1 d . . . . .
H8A H -0.161589 0.216498 0.940681 0.144 Uiso 1 1 calc R U . . .
H8B H -0.240772 0.207068 0.842969 0.144 Uiso 1 1 calc R U . . .
H8C H -0.105262 0.188962 0.849533 0.144 Uiso 1 1 calc R U . . .
C9 C 0.0618(7) 0.1360(2) 0.5913(5) 0.0630(15) Uani 1 1 d . . . . .
C10 C 0.1523(8) 0.1047(3) 0.5430(6) 0.0694(18) Uani 1 1 d . . . . .
H10A H 0.142071 0.105363 0.470137 0.083 Uiso 1 1 calc R U . . .
H10B H 0.234899 0.114795 0.560327 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2051(7) 0.0230(3) 0.5369(5) 0.0620(15) Uani 1 1 d . . . . .
H11A H 0.290628 0.029525 0.551751 0.074 Uiso 1 1 calc R U . . .
H11B H 0.192857 0.022204 0.464238 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1671(7) -0.0230(3) 0.5832(5) 0.0612(16) Uani 1 1 d . . . . .
C13 C 0.3262(8) -0.0639(4) 0.4876(6) 0.092(3) Uani 1 1 d . . . . .
H13A H 0.305994 -0.083895 0.430948 0.137 Uiso 1 1 calc R U . . .
H13B H 0.397024 -0.076365 0.522231 0.137 Uiso 1 1 calc R U . . .
H13C H 0.342982 -0.032105 0.464391 0.137 Uiso 1 1 calc R U . . .
C14 C 0.1872(10) -0.1079(3) 0.6026(8) 0.096(3) Uani 1 1 d . . . . .
H14A H 0.117261 -0.103163 0.644278 0.143 Uiso 1 1 calc R U . . .
H14B H 0.253945 -0.119952 0.643112 0.143 Uiso 1 1 calc R U . . .
H14C H 0.167313 -0.130446 0.550272 0.143 Uiso 1 1 calc R U . . .
C15 C 0.1335(11) 0.2012(3) 0.4865(8) 0.104(3) Uani 1 1 d . . . . .
H15A H 0.214378 0.205044 0.514565 0.156 Uiso 1 1 calc R U . . .
H15B H 0.102292 0.231725 0.465469 0.156 Uiso 1 1 calc R U . . .
H15C H 0.136230 0.180166 0.429359 0.156 Uiso 1 1 calc R U . . .
C16 C -0.0303(11) 0.2136(3) 0.6094(9) 0.114(4) Uani 1 1 d . . . . .
H16A H -0.096524 0.195877 0.637735 0.171 Uiso 1 1 calc R U . . .
H16B H -0.061902 0.235565 0.559818 0.171 Uiso 1 1 calc R U . . .
H16C H 0.011554 0.231033 0.662007 0.171 Uiso 1 1 calc R U . . .
C17 C 0.5236(11) -0.0213(5) 0.2203(9) 0.105(3) Uani 1 1 d . . . . .
C18 C 0.4212(14) 0.1558(5) 0.2626(11) 0.119(4) Uani 1 1 d . . . . .
C19 C 0.2415(17) -0.2869(6) 0.6610(10) 0.136(5) Uani 1 1 d . . . . .
C20 C -0.0925(15) -0.2831(7) 0.9062(11) 0.134(5) Uani 1 1 d . . . . .
N1 N -0.0718(6) -0.0976(2) 0.9067(4) 0.0678(15) Uani 1 1 d . . . . .
N2 N -0.2199(6) 0.1493(2) 0.9293(5) 0.0735(16) Uani 1 1 d . . . . .
N3 N 0.0542(7) 0.1810(2) 0.5623(5) 0.0795(18) Uani 1 1 d . . . . .
N4 N 0.2221(6) -0.0627(2) 0.5575(4) 0.0728(16) Uani 1 1 d . . . . .
N5 N 0.5157(7) 0.0696(4) 0.2803(6) 0.106(3) Uani 1 1 d . . . . .
N6 N 0.0164(8) -0.2818(5) 0.7352(7) 0.116(3) Uani 1 1 d . . . . .
O1 O 0.0026(5) -0.03241(16) 0.8310(4) 0.0655(12) Uani 1 1 d . . . . .
O2 O -0.1316(4) 0.02723(17) 0.9076(3) 0.0595(10) Uani 1 1 d . . . . .
O3 O -0.0821(5) 0.10726(17) 0.8426(4) 0.0679(12) Uani 1 1 d . . . . .
O4 O -0.0057(5) 0.11881(17) 0.6577(4) 0.0714(13) Uani 1 1 d . . . . .
O5 O 0.1294(5) 0.05831(18) 0.5810(3) 0.0639(11) Uani 1 1 d . . . . .
O6 O 0.0806(5) -0.02218(17) 0.6441(4) 0.0694(12) Uani 1 1 d . . . . .
O7 O 0.1387(5) 0.05506(18) 0.8051(4) 0.0667(12) Uani 1 1 d . . . . .
O8 O -0.1402(5) 0.03022(19) 0.6828(4) 0.0638(11) Uani 1 1 d . . . . .
O9 O 0.4778(10) 0.0499(3) 0.0956(6) 0.137(3) Uani 1 1 d . . . . .
O10 O 0.6793(8) 0.0460(4) 0.1730(8) 0.146(4) Uani 1 1 d . . . . .
O11 O 0.2859(7) 0.0808(3) 0.2466(7) 0.127(3) Uani 1 1 d . . . . .
O12 O 0.3832(8) 0.0961(4) 0.4069(5) 0.131(3) Uani 1 1 d . . . . .
O13 O 0.1206(10) -0.2108(3) 0.6681(8) 0.148(4) Uani 1 1 d . . . . .
O14 O 0.2044(10) -0.2428(4) 0.8241(7) 0.158(4) Uani 1 1 d . . . . .
O15 O -0.1040(13) -0.3501(3) 0.7802(9) 0.176(5) Uani 1 1 d . . . . .
O16 O 0.0827(12) -0.3401(4) 0.8740(8) 0.183(5) Uani 1 1 d . . . . .
U1 U -0.00019(2) 0.04259(2) 0.74341(2) 0.04647(11) Uani 1 1 d . . . . .
S1 S 0.5509(2) 0.04149(9) 0.18337(16) 0.0888(7) Uani 1 1 d . . . . .
S2 S 0.3888(2) 0.09450(9) 0.29967(15) 0.0848(6) Uani 1 1 d . . . . .
S3 S 0.1435(3) -0.24983(9) 0.7335(2) 0.1024(8) Uani 1 1 d . . . . .
S4 S -0.0114(3) -0.31874(11) 0.8168(2) 0.1111(8) Uani 1 1 d . . . . .
F1 F 0.5903(10) -0.0332(4) 0.2927(8) 0.154(4) Uani 1 1 d . . . . .
F2 F 0.5558(10) -0.0484(3) 0.1425(7) 0.166(4) Uani 1 1 d . . . . .
F3 F 0.4090(8) -0.0282(3) 0.2318(8) 0.137(3) Uani 1 1 d . . . . .
F4 F 0.3334(12) 0.1823(3) 0.2843(10) 0.220(6) Uani 1 1 d . . . . .
F5 F 0.4374(11) 0.1602(3) 0.1663(7) 0.170(4) Uani 1 1 d . . . . .
F6 F 0.5186(12) 0.1717(4) 0.3059(11) 0.226(6) Uani 1 1 d . . . . .
F7 F 0.1943(11) -0.2947(4) 0.5713(6) 0.191(5) Uani 1 1 d . . . . .
F8 F 0.3466(9) -0.2671(5) 0.6461(9) 0.211(5) Uani 1 1 d . . . . .
F9 F 0.2673(10) -0.3281(4) 0.7055(8) 0.188(4) Uani 1 1 d . . . . .
F10 F -0.1756(10) -0.2559(4) 0.8601(10) 0.201(5) Uani 1 1 d . . . . .
F11 F -0.0205(10) -0.2519(4) 0.9526(7) 0.194(4) Uani 1 1 d . . . . .
F12 F -0.1411(11) -0.3113(4) 0.9742(8) 0.197(5) Uani 1 1 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
C1 O1 1.239(9) . ?
C1 N1 1.316(8) . ?
C1 C2 1.510(10) . ?
C2 O2 1.419(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.421(8) . ?
C3 C4 1.514(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.235(8) . ?
C4 N2 1.324(9) . ?
C5 N1 1.469(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N1 1.467(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N2 1.456(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.454(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O4 1.255(8) . ?
C9 N3 1.319(9) . ?
C9 C10 1.477(10) . ?
C10 O5 1.417(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O5 1.421(8) . ?
C11 C12 1.490(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O6 1.254(9) . ?
C12 N4 1.311(9) . ?
C13 N4 1.479(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N4 1.455(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N3 1.453(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.448(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 F1 1.242(13) . ?
C17 F3 1.281(14) . ?
C17 F2 1.332(14) . ?
C17 S1 1.850(14) . ?
C18 F4 1.250(15) . ?
C18 F6 1.281(17) . ?
C18 F5 1.298(15) . ?
C18 S2 1.822(14) . ?
C19 F8 1.295(19) . ?
C19 F7 1.306(17) . ?
C19 F9 1.324(16) . ?
C19 S3 1.784(13) . ?
C20 F12 1.317(16) . ?
C20 F11 1.320(16) . ?
C20 F10 1.327(18) . ?
C20 S4 1.796(16) . ?
N5 S1 1.560(9) . ?
N5 S2 1.579(9) . ?
N6 S4 1.531(10) . ?
N6 S3 1.654(11) . ?
O1 U1 2.400(4) . ?
O2 U1 2.663(4) . ?
O3 U1 2.418(4) . ?
O4 U1 2.418(5) . ?
O5 U1 2.633(4) . ?
O6 U1 2.417(5) . ?
O7 U1 1.748(6) . ?
O8 U1 1.752(5) . ?
O9 S1 1.420(8) . ?
O10 S1 1.419(9) . ?
O11 S2 1.371(7) . ?
O12 S2 1.423(7) . ?
O13 S3 1.415(9) . ?
O14 S3 1.377(9) . ?
O15 S4 1.420(10) . ?
O16 S4 1.401(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
O1 C1 N1 122.7(7) . . ?
O1 C1 C2 117.7(6) . . ?
N1 C1 C2 119.6(6) . . ?
O2 C2 C1 104.4(5) . . ?
O2 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
O2 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
O2 C3 C4 104.3(5) . . ?
O2 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
O2 C3 H3B 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
O3 C4 N2 122.6(7) . . ?
O3 C4 C3 118.1(6) . . ?
N2 C4 C3 119.3(6) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 N3 122.4(7) . . ?
O4 C9 C10 118.8(6) . . ?
N3 C9 C10 118.7(6) . . ?
O5 C10 C9 105.5(5) . . ?
O5 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C11 C12 105.3(5) . . ?
O5 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
O5 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
O6 C12 N4 122.6(8) . . ?
O6 C12 C11 117.8(6) . . ?
N4 C12 C11 119.6(7) . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 C17 F3 115.5(13) . . ?
F1 C17 F2 106.5(12) . . ?
F3 C17 F2 106.2(11) . . ?
F1 C17 S1 111.4(9) . . ?
F3 C17 S1 109.8(9) . . ?
F2 C17 S1 106.9(9) . . ?
F4 C18 F6 109.1(14) . . ?
F4 C18 F5 106.7(14) . . ?
F6 C18 F5 106.3(13) . . ?
F4 C18 S2 110.1(11) . . ?
F6 C18 S2 111.9(12) . . ?
F5 C18 S2 112.6(9) . . ?
F8 C19 F7 105.8(14) . . ?
F8 C19 F9 104.9(15) . . ?
F7 C19 F9 109.7(14) . . ?
F8 C19 S3 112.1(12) . . ?
F7 C19 S3 110.8(12) . . ?
F9 C19 S3 113.1(10) . . ?
F12 C20 F11 108.9(13) . . ?
F12 C20 F10 112.2(14) . . ?
F11 C20 F10 103.5(16) . . ?
F12 C20 S4 109.0(13) . . ?
F11 C20 S4 112.2(10) . . ?
F10 C20 S4 111.0(11) . . ?
C1 N1 C6 119.0(7) . . ?
C1 N1 C5 123.6(7) . . ?
C6 N1 C5 117.0(6) . . ?
C4 N2 C8 119.9(6) . . ?
C4 N2 C7 123.4(7) . . ?
C8 N2 C7 116.5(7) . . ?
C9 N3 C16 120.9(7) . . ?
C9 N3 C15 122.5(7) . . ?
C16 N3 C15 116.5(7) . . ?
C12 N4 C14 120.4(7) . . ?
C12 N4 C13 122.9(8) . . ?
C14 N4 C13 116.6(7) . . ?
S1 N5 S2 125.9(6) . . ?
S4 N6 S3 123.5(6) . . ?
C1 O1 U1 132.1(5) . . ?
C2 O2 C3 112.1(5) . . ?
C2 O2 U1 121.9(4) . . ?
C3 O2 U1 122.4(4) . . ?
C4 O3 U1 131.7(4) . . ?
C9 O4 U1 131.2(5) . . ?
C10 O5 C11 112.5(5) . . ?
C10 O5 U1 123.0(4) . . ?
C11 O5 U1 123.0(4) . . ?
C12 O6 U1 130.6(5) . . ?
O7 U1 O8 179.4(2) . . ?
O7 U1 O1 86.8(2) . . ?
O8 U1 O1 93.0(2) . . ?
O7 U1 O6 94.7(2) . . ?
O8 U1 O6 85.8(2) . . ?
O1 U1 O6 66.71(16) . . ?
O7 U1 O4 93.3(2) . . ?
O8 U1 O4 86.8(2) . . ?
O1 U1 O4 178.85(16) . . ?
O6 U1 O4 114.41(16) . . ?
O7 U1 O3 85.6(2) . . ?
O8 U1 O3 93.9(2) . . ?
O1 U1 O3 113.25(16) . . ?
O6 U1 O3 179.71(18) . . ?
O4 U1 O3 65.63(16) . . ?
O7 U1 O5 82.7(2) . . ?
O8 U1 O5 97.9(2) . . ?
O1 U1 O5 122.60(16) . . ?
O6 U1 O5 58.26(16) . . ?
O4 U1 O5 58.55(16) . . ?
O3 U1 O5 121.87(15) . . ?
O7 U1 O2 97.3(2) . . ?
O8 U1 O2 82.1(2) . . ?
O1 U1 O2 57.73(16) . . ?
O6 U1 O2 122.07(15) . . ?
O4 U1 O2 121.12(15) . . ?
O3 U1 O2 57.80(15) . . ?
O5 U1 O2 179.66(12) . . ?
O10 S1 O9 116.8(6) . . ?
O10 S1 N5 107.1(6) . . ?
O9 S1 N5 116.6(6) . . ?
O10 S1 C17 105.9(6) . . ?
O9 S1 C17 106.4(5) . . ?
N5 S1 C17 102.6(6) . . ?
O11 S2 O12 118.2(5) . . ?
O11 S2 N5 120.6(6) . . ?
O12 S2 N5 103.3(5) . . ?
O11 S2 C18 106.7(6) . . ?
O12 S2 C18 104.5(6) . . ?
N5 S2 C18 101.4(6) . . ?
O14 S3 O13 120.1(7) . . ?
O14 S3 N6 117.3(6) . . ?
O13 S3 N6 106.6(6) . . ?
O14 S3 C19 105.5(7) . . ?
O13 S3 C19 102.8(7) . . ?
N6 S3 C19 101.9(8) . . ?
O16 S4 O15 115.7(8) . . ?
O16 S4 N6 121.1(7) . . ?
O15 S4 N6 109.1(6) . . ?
O16 S4 C20 104.3(8) . . ?
O15 S4 C20 102.2(8) . . ?
N6 S4 C20 101.3(8) . . ?

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
O1 C1 C2 O2 -2.1(8) . . . . ?
N1 C1 C2 O2 177.0(6) . . . . ?
O2 C3 C4 O3 1.8(8) . . . . ?
O2 C3 C4 N2 -176.7(6) . . . . ?
O4 C9 C10 O5 5.8(10) . . . . ?
N3 C9 C10 O5 -173.6(7) . . . . ?
O5 C11 C12 O6 2.2(9) . . . . ?
O5 C11 C12 N4 -179.6(6) . . . . ?
O1 C1 N1 C6 -5.9(11) . . . . ?
C2 C1 N1 C6 175.1(7) . . . . ?
O1 C1 N1 C5 -178.6(7) . . . . ?
C2 C1 N1 C5 2.4(11) . . . . ?
O3 C4 N2 C8 0.9(12) . . . . ?
C3 C4 N2 C8 179.3(8) . . . . ?
O3 C4 N2 C7 177.2(8) . . . . ?
C3 C4 N2 C7 -4.5(12) . . . . ?
O4 C9 N3 C16 2.6(13) . . . . ?
C10 C9 N3 C16 -178.0(9) . . . . ?
O4 C9 N3 C15 179.0(8) . . . . ?
C10 C9 N3 C15 -1.6(13) . . . . ?
O6 C12 N4 C14 -2.5(12) . . . . ?
C11 C12 N4 C14 179.4(7) . . . . ?
O6 C12 N4 C13 -178.5(7) . . . . ?
C11 C12 N4 C13 3.4(11) . . . . ?
N1 C1 O1 U1 160.0(5) . . . . ?
C2 C1 O1 U1 -20.9(9) . . . . ?
C1 C2 O2 C3 178.8(5) . . . . ?
C1 C2 O2 U1 19.6(7) . . . . ?
C4 C3 O2 C2 -177.8(5) . . . . ?
C4 C3 O2 U1 -18.7(7) . . . . ?
N2 C4 O3 U1 -161.6(5) . . . . ?
C3 C4 O3 U1 20.0(10) . . . . ?
N3 C9 O4 U1 -171.1(6) . . . . ?
C10 C9 O4 U1 9.6(11) . . . . ?
C9 C10 O5 C11 176.5(6) . . . . ?
C9 C10 O5 U1 -16.8(8) . . . . ?
C12 C11 O5 C10 -178.8(6) . . . . ?
C12 C11 O5 U1 14.6(7) . . . . ?
N4 C12 O6 U1 159.9(5) . . . . ?
C11 C12 O6 U1 -21.9(10) . . . . ?
S2 N5 S1 O10 151.3(8) . . . . ?
S2 N5 S1 O9 18.4(11) . . . . ?
S2 N5 S1 C17 -97.4(9) . . . . ?
F1 C17 S1 O10 50.4(12) . . . . ?
F3 C17 S1 O10 179.6(9) . . . . ?
F2 C17 S1 O10 -65.7(10) . . . . ?
F1 C17 S1 O9 175.3(11) . . . . ?
F3 C17 S1 O9 -55.4(10) . . . . ?
F2 C17 S1 O9 59.3(10) . . . . ?
F1 C17 S1 N5 -61.8(12) . . . . ?
F3 C17 S1 N5 67.5(9) . . . . ?
F2 C17 S1 N5 -177.8(8) . . . . ?
S1 N5 S2 O11 21.1(12) . . . . ?
S1 N5 S2 O12 155.8(8) . . . . ?
S1 N5 S2 C18 -96.2(10) . . . . ?
F4 C18 S2 O11 60.6(13) . . . . ?
F6 C18 S2 O11 -178.0(11) . . . . ?
F5 C18 S2 O11 -58.3(12) . . . . ?
F4 C18 S2 O12 -65.3(13) . . . . ?
F6 C18 S2 O12 56.1(12) . . . . ?
F5 C18 S2 O12 175.8(11) . . . . ?
F4 C18 S2 N5 -172.4(12) . . . . ?
F6 C18 S2 N5 -50.9(12) . . . . ?
F5 C18 S2 N5 68.7(12) . . . . ?
S4 N6 S3 O14 -24.4(13) . . . . ?
S4 N6 S3 O13 -162.5(9) . . . . ?
S4 N6 S3 C19 90.2(10) . . . . ?
F8 C19 S3 O14 -60.0(14) . . . . ?
F7 C19 S3 O14 -177.9(13) . . . . ?
F9 C19 S3 O14 58.4(15) . . . . ?
F8 C19 S3 O13 66.6(14) . . . . ?
F7 C19 S3 O13 -51.3(15) . . . . ?
F9 C19 S3 O13 -175.0(13) . . . . ?
F8 C19 S3 N6 176.9(12) . . . . ?
F7 C19 S3 N6 59.0(14) . . . . ?
F9 C19 S3 N6 -64.7(14) . . . . ?
S3 N6 S4 O16 -22.8(14) . . . . ?
S3 N6 S4 O15 -161.0(9) . . . . ?
S3 N6 S4 C20 91.7(10) . . . . ?
F12 C20 S4 O16 -63.8(13) . . . . ?
F11 C20 S4 O16 56.9(14) . . . . ?
F10 C20 S4 O16 172.1(12) . . . . ?
F12 C20 S4 O15 57.1(13) . . . . ?
F11 C20 S4 O15 177.8(12) . . . . ?
F10 C20 S4 O15 -67.0(13) . . . . ?
F12 C20 S4 N6 169.7(11) . . . . ?
F11 C20 S4 N6 -69.6(13) . . . . ?
F10 C20 S4 N6 45.6(13) . . . . ?

_refine_diff_density_max         2.248
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2115404'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H32 N4 O8 U, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C20 H32 F12 N6 O16 S4 U'
_chemical_formula_weight         1206.78

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.93520(10)
_cell_length_b                   28.0044(3)
_cell_length_c                   13.2553(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9590(10)
_cell_angle_gamma                90
_cell_volume                     4058.65(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    54916
_cell_measurement_theta_max      76.9060
_cell_measurement_theta_min      3.1790

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    14.347
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_T_min  0.43757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.470
_oxdiff_exptl_absorpt_empirical_full_max 3.370
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            86008
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         77.232
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1315258000
_diffrn_orient_matrix_UB_12      -0.0177177000
_diffrn_orient_matrix_UB_13      -0.0202096000
_diffrn_orient_matrix_UB_21      0.0489122000
_diffrn_orient_matrix_UB_22      -0.0507255000
_diffrn_orient_matrix_UB_23      -0.0192395000
_diffrn_orient_matrix_UB_31      -0.0127837000
_diffrn_orient_matrix_UB_32      -0.0118334000
_diffrn_orient_matrix_UB_33      0.1128190000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  28.00   0.50    0.22    --  -47.82  19.00 -30.00  108
  2  ω    -26.00  28.00   0.50    0.22    --  -47.82  19.00 -90.00  108
  3  ω    -14.00  27.00   0.50    0.22    --  -47.82  19.00-120.00   82
  4  ω    -26.00  20.00   0.50    0.22    --  -47.82  19.00-150.00   92
  5  ω    -63.00  25.00   0.50    0.22    --  -47.82  57.00 -90.00  176
  6  ω    -82.00  -2.00   0.50    0.22    --  -47.82 111.00 -62.00  160
  7  ω    -10.00  26.00   0.50    0.22    --  -47.82  19.00 120.00   72
  8  ω    -82.00 -13.00   0.50    0.90    --  -86.25 111.00 -62.00  138
  9  ω     24.00  88.00   0.50    0.22    --   47.82-111.00-156.00  128
 10  ω     35.00 108.00   0.50    0.90    --  107.75-111.00-156.00  146
 11  ω     77.00 112.00   0.50    0.90    --  107.75-125.00-120.00   70
 12  ω     87.00 112.00   0.50    0.90    --  107.75-125.00 -90.00   50
 13  ω     82.00 120.00   0.50    0.90    --  107.75-137.00 -31.56   76
 14  ω     76.00 102.00   0.50    0.90    --  107.75-125.00 -60.00   52
 15  ω     73.00 105.00   0.50    0.90    --  107.75 -94.00   0.00   64
 16  ω     64.00 104.00   0.50    0.90    --  107.75 -77.00  30.00   80
 17  ω     80.00 107.00   0.50    0.90    --  107.75-104.00  91.53   54
 18  ω     76.00 102.00   0.50    0.90    --  107.75-125.00  90.00   52
 19  ω     70.00  96.00   0.50    0.90    --  107.75-108.00 121.02   52
 20  ω     62.00 124.00   0.50    0.90    --  107.75-141.00  32.93  124
 21  ω     54.00  95.00   0.50    0.22    --   47.82-125.00 -30.00   82
 22  ω     45.00 107.00   0.50    0.90    --  107.75-108.00-110.64  124
 23  ω     71.00 105.00   0.50    0.90    --  107.75-100.00-179.19   68
 24  ω     70.00  98.00   0.50    0.90    --  107.75 -77.00 -90.00   56
 25  ω    121.00 147.00   0.50    0.90    --  107.75   0.00-180.00   52
 26  ω    108.00 176.00   0.50    0.90    --  107.75  45.00-120.00  136
 27  ω    127.00 176.00   0.50    0.90    --  107.75  45.00 -90.00   98
 28  ω    150.00 176.00   0.50    0.90    --  107.75  77.00 -12.40   52
 29  ω    153.00 178.00   0.50    0.90    --  107.75  77.00  60.00   50
 30  ω    121.00 147.00   0.50    0.90    --  107.75  77.00  60.00   52
 31  ω    105.00 177.00   0.50    0.90    --  107.75  45.00   0.00  144
 32  ω    117.00 166.00   0.50    0.90    --  107.75 125.00   0.00   98
 33  ω    103.00 178.00   0.50    0.90    --  107.75 111.00 -62.00  150
 34  ω     95.00 139.00   0.50    0.90    --  107.75 125.00 -90.00   88
 35  ω    101.00 149.00   0.50    0.90    --  107.75 125.00 -60.00   96
 36  ω     96.00 178.00   0.50    0.90    --  107.75  45.00  30.00  164
 37  ω    117.00 161.00   0.50    0.90    --  107.75  30.00 120.00   88
 38  ω     95.00 139.00   0.50    0.90    --  107.75 125.00  90.00   88
 39  ω     85.00 170.00   0.50    0.90    --  107.75  77.00 150.00  170
 40  ω     36.00  65.00   0.50    0.90    --  107.75 -77.00 -90.00   58
 41  ω     35.00  77.00   0.50    0.90    --  107.75 -94.00-150.00   84
 42  ω     36.00  67.00   0.50    0.90    --  107.75 -61.00-120.00   62
 43  ω     37.00  65.00   0.50    0.90    --  107.75 -61.00-150.00   56
 44  ω     44.00  70.00   0.50    0.90    --  107.75 -61.00 -90.00   52
 45  ω     41.00  71.00   0.50    0.90    --  107.75 -61.00 -60.00   60
 46  ω     36.00 104.00   0.50    0.90    --  107.75 -94.00 -30.00  136
 47  ω     51.00  91.00   0.50    0.90    --  107.75-125.00 -30.00   80
 48  ω     43.00 124.00   0.50    0.90    --  107.75-141.00  48.69  162
 49  ω     41.00  69.00   0.50    0.90    --  107.75-137.00 -31.56   56
 50  ω     37.00  67.00   0.50    0.90    --  107.75-125.00 -60.00   60
 51  ω     35.00  60.00   0.50    0.90    --  107.75-125.00-120.00   50
 52  ω     35.00  60.00   0.50    0.90    --  107.75-125.00 -90.00   50
 53  ω     36.00  65.00   0.50    0.90    --  107.75 -77.00   0.00   58
 54  ω     35.00  64.00   0.50    0.90    --  107.75 -61.00  60.00   58
 55  ω     36.00  64.00   0.50    0.90    --  107.75-104.00  91.53   56
 56  ω     36.00 108.00   0.50    0.90    --  107.75-113.00 151.99  144
 57  ω     45.00  71.00   0.50    0.90    --  107.75 -61.00 120.00   52
 58  ω     35.00  97.00   0.50    0.90    --  107.75 -94.00 150.00  124
 59  ω     35.00 112.00   0.50    0.90    --  107.75-125.00 150.00  154
 60  ω     37.00  71.00   0.50    0.90    --  107.75-125.00  90.00   68
 61  ω     37.00  63.00   0.50    0.90    --  107.75-108.00 121.02   52
 62  ω     35.00  69.00   0.50    0.90    --  107.75 -77.00  60.00   68
 63  ω     36.00 104.00   0.50    0.90    --  107.75 -94.00  30.00  136
 64  ω     41.00 102.00   0.50    0.90    --  107.75   0.00-180.00  122
 65  ω   -119.00 -73.00   0.50    0.22    --  -47.82-125.00 -60.00   92
 66  ω   -114.00 -74.00   0.50    0.22    --  -47.82-125.00 -30.00   80
 67  ω   -119.00 -73.00   0.50    0.22    --  -47.82-125.00   0.00   92
 68  ω   -159.00 -81.00   0.50    0.90    --  -86.25-111.00-156.00  156
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01c3925d3ceb555f819eeba374551b31e100039e51a
;
_diffrn_oxdiff_digest_hkl        
;
015bce0ad7b82d4cbf8b05348ff114ffcd8b52
;
_reflns_number_total             8543
_reflns_number_gt                7653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXTL,Acta Cryst. A64 ((2008))112-122'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+3.2995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8543
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5718(6) 0.55160(19) 0.1105(4) 0.0578(12) Uani 1 1 d . . . . .
C2 C 0.6615(6) 0.5198(2) 0.0602(4) 0.0577(12) Uani 1 1 d . . . . .
H2A H 0.653972 0.522449 -0.012587 0.069 Uiso 1 1 calc R U . . .
H2B H 0.744514 0.528041 0.080553 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7107(5) 0.4371(2) 0.0525(4) 0.0610(12) Uani 1 1 d . . . . .
H3A H 0.795224 0.443466 0.071445 0.073 Uiso 1 1 calc R U . . .
H3B H 0.703753 0.436060 -0.020552 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6682(5) 0.3915(2) 0.0976(4) 0.0577(12) Uani 1 1 d . . . . .
C5 C 0.4900(9) 0.6289(2) 0.1499(6) 0.092(2) Uani 1 1 d . . . . .
H5A H 0.427853 0.610064 0.181277 0.138 Uiso 1 1 calc R U . . .
H5B H 0.452269 0.651631 0.105001 0.138 Uiso 1 1 calc R U . . .
H5C H 0.536718 0.645475 0.200855 0.138 Uiso 1 1 calc R U . . .
C6 C 0.6605(8) 0.6209(2) 0.0279(5) 0.087(2) Uani 1 1 d . . . . .
H6A H 0.713377 0.640873 0.068232 0.131 Uiso 1 1 calc R U . . .
H6B H 0.618473 0.640101 -0.021716 0.131 Uiso 1 1 calc R U . . .
H6C H 0.708359 0.597077 -0.005381 0.131 Uiso 1 1 calc R U . . .
C7 C 0.8242(8) 0.3484(3) 0.0029(6) 0.098(2) Uani 1 1 d . . . . .
H7A H 0.824888 0.376540 -0.038517 0.147 Uiso 1 1 calc R U . . .
H7B H 0.817231 0.320641 -0.039281 0.147 Uiso 1 1 calc R U . . .
H7C H 0.898797 0.346757 0.041948 0.147 Uiso 1 1 calc R U . . .
C8 C 0.6787(9) 0.3056(3) 0.1137(7) 0.097(2) Uani 1 1 d . . . . .
H8A H 0.740219 0.293534 0.159542 0.145 Uiso 1 1 calc R U . . .
H8B H 0.664799 0.282830 0.060491 0.145 Uiso 1 1 calc R U . . .
H8C H 0.604111 0.310676 0.149211 0.145 Uiso 1 1 calc R U . . .
C9 C 0.4376(6) 0.3638(2) 0.4090(4) 0.0623(12) Uani 1 1 d . . . . .
C10 C 0.3480(6) 0.3951(2) 0.4575(5) 0.0687(15) Uani 1 1 d . . . . .
H10A H 0.265240 0.385133 0.440571 0.082 Uiso 1 1 calc R U . . .
H10B H 0.358796 0.394525 0.530228 0.082 Uiso 1 1 calc R U . . .
C11 C 0.2955(5) 0.4771(2) 0.4631(4) 0.0606(12) Uani 1 1 d . . . . .
H11A H 0.307925 0.478018 0.535699 0.073 Uiso 1 1 calc R U . . .
H11B H 0.209866 0.470576 0.448513 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3329(6) 0.5229(2) 0.4168(4) 0.0598(13) Uani 1 1 d . . . . .
C13 C 0.5317(10) 0.2866(3) 0.3912(8) 0.118(3) Uani 1 1 d . . . . .
H13A H 0.491225 0.268717 0.338634 0.177 Uiso 1 1 calc R U . . .
H13B H 0.564003 0.265006 0.441237 0.177 Uiso 1 1 calc R U . . .
H13C H 0.597347 0.304754 0.363089 0.177 Uiso 1 1 calc R U . . .
C14 C 0.3651(9) 0.2986(3) 0.5135(7) 0.104(3) Uani 1 1 d . . . . .
H14A H 0.340501 0.323086 0.559598 0.157 Uiso 1 1 calc R U . . .
H14B H 0.408538 0.274072 0.549814 0.157 Uiso 1 1 calc R U . . .
H14C H 0.294000 0.285099 0.481012 0.157 Uiso 1 1 calc R U . . .
C15 C 0.3109(8) 0.6079(3) 0.3973(6) 0.091(2) Uani 1 1 d . . . . .
H15A H 0.386106 0.604035 0.361795 0.136 Uiso 1 1 calc R U . . .
H15B H 0.321515 0.631605 0.448971 0.136 Uiso 1 1 calc R U . . .
H15C H 0.247538 0.617779 0.350942 0.136 Uiso 1 1 calc R U . . .
C16 C 0.1751(7) 0.5643(3) 0.5120(5) 0.089(2) Uani 1 1 d . . . . .
H16A H 0.159392 0.532627 0.536478 0.133 Uiso 1 1 calc R U . . .
H16B H 0.103664 0.576140 0.477202 0.133 Uiso 1 1 calc R U . . .
H16C H 0.194959 0.584859 0.567777 0.133 Uiso 1 1 calc R U . . .
C17 C 0.9781(9) 0.5207(4) -0.2191(7) 0.101(2) Uani 1 1 d . . . . .
C18 C 1.0779(10) 0.3438(4) -0.2625(8) 0.111(3) Uani 1 1 d . . . . .
C19 C 0.2572(12) 0.7876(5) 0.3394(9) 0.126(4) Uani 1 1 d . . . . .
C20 C 0.5926(12) 0.7817(5) 0.0907(9) 0.128(4) Uani 1 1 d . . . . .
N1 N 0.5709(5) 0.59760(16) 0.0928(3) 0.0655(11) Uani 1 1 d . . . . .
N2 N 0.7198(5) 0.35041(18) 0.0709(4) 0.0718(13) Uani 1 1 d . . . . .
N3 N 0.4441(6) 0.31906(17) 0.4380(4) 0.0783(14) Uani 1 1 d . . . . .
N4 N 0.2774(6) 0.5630(2) 0.4428(4) 0.0759(14) Uani 1 1 d . . . . .
N5 N 0.9849(6) 0.4302(4) -0.2799(5) 0.101(2) Uani 1 1 d . . . . .
N6 N 0.4810(7) 0.7811(4) 0.2647(6) 0.108(3) Uani 1 1 d . . . . .
O1 O 0.4972(4) 0.53268(14) 0.1692(3) 0.0652(9) Uani 1 1 d . . . . .
O2 O 0.6319(4) 0.47278(14) 0.0924(3) 0.0600(8) Uani 1 1 d . . . . .
O3 O 0.5830(4) 0.39282(14) 0.1576(3) 0.0654(9) Uani 1 1 d . . . . .
O4 O 0.5061(4) 0.38084(14) 0.3424(3) 0.0717(11) Uani 1 1 d . . . . .
O5 O 0.3712(4) 0.44170(15) 0.4190(3) 0.0633(9) Uani 1 1 d . . . . .
O6 O 0.4185(4) 0.52225(14) 0.3556(3) 0.0684(10) Uani 1 1 d . . . . .
O7 O 0.3611(4) 0.44479(16) 0.1940(3) 0.0652(9) Uani 1 1 d . . . . .
O8 O 0.6407(4) 0.46969(17) 0.3177(3) 0.0669(10) Uani 1 1 d . . . . .
O9 O 0.8184(7) 0.4542(3) -0.1717(7) 0.140(3) Uani 1 1 d . . . . .
O10 O 1.0228(8) 0.4495(3) -0.0960(5) 0.136(3) Uani 1 1 d . . . . .
O11 O 1.1175(7) 0.4039(3) -0.4066(5) 0.130(2) Uani 1 1 d . . . . .
O12 O 1.2122(6) 0.4190(3) -0.2462(6) 0.124(2) Uani 1 1 d . . . . .
O13 O 0.3789(9) 0.7110(2) 0.3314(7) 0.145(3) Uani 1 1 d . . . . .
O14 O 0.2944(8) 0.7429(3) 0.1757(6) 0.146(3) Uani 1 1 d . . . . .
O15 O 0.4187(10) 0.8395(3) 0.1251(7) 0.171(4) Uani 1 1 d . . . . .
O16 O 0.6013(11) 0.8492(3) 0.2205(8) 0.173(4) Uani 1 1 d . . . . .
S1 S 0.94926(19) 0.45862(8) -0.18323(14) 0.0881(5) Uani 1 1 d . . . . .
S2 S 1.11081(16) 0.40556(8) -0.29966(13) 0.0839(5) Uani 1 1 d . . . . .
S3 S 0.3569(2) 0.74995(7) 0.26642(17) 0.1001(6) Uani 1 1 d . . . . .
S4 S 0.5114(3) 0.81875(9) 0.18291(19) 0.1071(6) Uani 1 1 d . . . . .
U1 U 0.50006(2) 0.45740(2) 0.25662(2) 0.04561(9) Uani 1 1 d . . . . .
F1 F 0.9468(9) 0.5490(3) -0.1425(6) 0.160(3) Uani 1 1 d . . . . .
F2 F 0.9073(10) 0.5328(3) -0.2921(7) 0.155(3) Uani 1 1 d . . . . .
F3 F 1.0905(7) 0.5280(3) -0.2331(7) 0.135(2) Uani 1 1 d . . . . .
F4 F 1.0629(10) 0.3404(3) -0.1663(7) 0.173(3) Uani 1 1 d . . . . .
F5 F 0.9815(11) 0.3283(4) -0.3069(10) 0.224(5) Uani 1 1 d . . . . .
F6 F 1.1661(11) 0.3174(3) -0.2838(9) 0.222(5) Uani 1 1 d . . . . .
F7 F 0.1529(8) 0.7680(4) 0.3541(8) 0.211(4) Uani 1 1 d . . . . .
F8 F 0.2341(9) 0.8283(3) 0.2958(7) 0.186(4) Uani 1 1 d . . . . .
F9 F 0.3076(10) 0.7959(4) 0.4284(6) 0.186(4) Uani 1 1 d . . . . .
F10 F 0.6409(9) 0.8108(3) 0.0252(7) 0.192(4) Uani 1 1 d . . . . .
F11 F 0.6771(8) 0.7554(4) 0.1377(8) 0.187(4) Uani 1 1 d . . . . .
F12 F 0.5229(9) 0.7512(3) 0.0458(7) 0.190(4) Uani 1 1 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
C1 O1 1.254(7) . ?
C1 N1 1.310(7) . ?
C1 C2 1.491(9) . ?
C2 O2 1.423(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.427(7) . ?
C3 C4 1.489(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.235(7) . ?
C4 N2 1.332(7) . ?
C5 N1 1.465(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N1 1.468(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N2 1.468(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.452(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O4 1.261(7) . ?
C9 N3 1.313(7) . ?
C9 C10 1.470(9) . ?
C10 O5 1.424(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O5 1.423(7) . ?
C11 C12 1.483(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O6 1.249(7) . ?
C12 N4 1.324(8) . ?
C13 N3 1.467(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N3 1.451(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N4 1.445(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N4 1.458(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 F3 1.263(12) . ?
C17 F2 1.274(11) . ?
C17 F1 1.338(12) . ?
C17 S1 1.832(12) . ?
C18 F6 1.251(13) . ?
C18 F5 1.275(14) . ?
C18 F4 1.292(13) . ?
C18 S2 1.837(12) . ?
C19 F7 1.284(15) . ?
C19 F9 1.315(14) . ?
C19 F8 1.302(14) . ?
C19 S3 1.808(10) . ?
C20 F12 1.285(14) . ?
C20 F10 1.308(13) . ?
C20 F11 1.328(15) . ?
C20 S4 1.843(13) . ?
N5 S1 1.563(7) . ?
N5 S2 1.566(7) . ?
N6 S4 1.552(8) . ?
N6 S3 1.614(9) . ?
O1 U1 2.406(4) . ?
O2 U1 2.666(3) . ?
O3 U1 2.420(4) . ?
O4 U1 2.427(4) . ?
O5 U1 2.630(4) . ?
O6 U1 2.420(4) . ?
O7 U1 1.756(4) . ?
O8 U1 1.760(4) . ?
O9 S1 1.447(8) . ?
O10 S1 1.421(8) . ?
O11 S2 1.421(6) . ?
O12 S2 1.359(7) . ?
O13 S3 1.408(7) . ?
O14 S3 1.387(8) . ?
O15 S4 1.388(8) . ?
O16 S4 1.387(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
O1 C1 N1 121.6(6) . . ?
O1 C1 C2 117.7(5) . . ?
N1 C1 C2 120.7(5) . . ?
O2 C2 C1 105.3(4) . . ?
O2 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
O2 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
O2 C3 C4 104.9(4) . . ?
O2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
O2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.8 . . ?
O3 C4 N2 121.6(5) . . ?
O3 C4 C3 118.5(5) . . ?
N2 C4 C3 119.9(5) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 N3 122.4(6) . . ?
O4 C9 C10 119.3(5) . . ?
N3 C9 C10 118.3(5) . . ?
O5 C10 C9 105.4(4) . . ?
O5 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C11 C12 105.5(4) . . ?
O5 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
O5 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
O6 C12 N4 122.3(6) . . ?
O6 C12 C11 118.1(5) . . ?
N4 C12 C11 119.6(6) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F3 C17 F2 115.2(10) . . ?
F3 C17 F1 106.1(9) . . ?
F2 C17 F1 105.0(10) . . ?
F3 C17 S1 111.3(8) . . ?
F2 C17 S1 110.1(8) . . ?
F1 C17 S1 108.5(8) . . ?
F6 C18 F5 109.2(12) . . ?
F6 C18 F4 106.9(12) . . ?
F5 C18 F4 108.3(10) . . ?
F6 C18 S2 109.9(8) . . ?
F5 C18 S2 111.1(9) . . ?
F4 C18 S2 111.2(8) . . ?
F7 C19 F9 107.4(11) . . ?
F7 C19 F8 106.1(12) . . ?
F9 C19 F8 108.6(12) . . ?
F7 C19 S3 112.2(10) . . ?
F9 C19 S3 109.6(9) . . ?
F8 C19 S3 112.8(8) . . ?
F12 C20 F10 110.6(11) . . ?
F12 C20 F11 104.5(13) . . ?
F10 C20 F11 111.8(11) . . ?
F12 C20 S4 113.1(9) . . ?
F10 C20 S4 107.1(10) . . ?
F11 C20 S4 109.9(9) . . ?
C1 N1 C5 119.9(5) . . ?
C1 N1 C6 122.7(6) . . ?
C5 N1 C6 116.8(5) . . ?
C4 N2 C8 120.6(5) . . ?
C4 N2 C7 122.2(6) . . ?
C8 N2 C7 117.1(6) . . ?
C9 N3 C14 123.3(6) . . ?
C9 N3 C13 120.1(6) . . ?
C14 N3 C13 116.6(6) . . ?
C12 N4 C15 120.5(6) . . ?
C12 N4 C16 123.0(7) . . ?
C15 N4 C16 116.4(6) . . ?
S1 N5 S2 126.4(5) . . ?
S4 N6 S3 124.5(5) . . ?
C1 O1 U1 131.7(4) . . ?
C3 O2 C2 113.2(4) . . ?
C3 O2 U1 121.9(3) . . ?
C2 O2 U1 121.6(3) . . ?
C4 O3 U1 131.7(4) . . ?
C9 O4 U1 130.5(4) . . ?
C10 O5 C11 112.5(4) . . ?
C10 O5 U1 123.2(3) . . ?
C11 O5 U1 122.9(3) . . ?
C12 O6 U1 130.6(4) . . ?
O10 S1 O9 116.5(5) . . ?
O10 S1 N5 115.5(5) . . ?
O9 S1 N5 107.7(5) . . ?
O10 S1 C17 106.5(5) . . ?
O9 S1 C17 106.5(5) . . ?
N5 S1 C17 102.9(5) . . ?
O12 S2 O11 118.3(5) . . ?
O12 S2 N5 120.2(5) . . ?
O11 S2 N5 104.0(4) . . ?
O12 S2 C18 106.4(5) . . ?
O11 S2 C18 104.5(5) . . ?
N5 S2 C18 101.2(5) . . ?
O14 S3 O13 119.8(6) . . ?
O14 S3 N6 117.8(5) . . ?
O13 S3 N6 107.0(5) . . ?
O14 S3 C19 104.7(6) . . ?
O13 S3 C19 102.8(5) . . ?
N6 S3 C19 102.0(6) . . ?
O15 S4 O16 116.6(7) . . ?
O15 S4 N6 120.5(6) . . ?
O16 S4 N6 108.9(6) . . ?
O15 S4 C20 103.0(6) . . ?
O16 S4 C20 103.7(7) . . ?
N6 S4 C20 101.1(6) . . ?
O7 U1 O8 179.05(18) . . ?
O7 U1 O1 86.80(19) . . ?
O8 U1 O1 93.11(19) . . ?
O7 U1 O3 85.55(18) . . ?
O8 U1 O3 93.62(18) . . ?
O1 U1 O3 113.30(13) . . ?
O7 U1 O6 94.80(18) . . ?
O8 U1 O6 86.03(18) . . ?
O1 U1 O6 66.51(13) . . ?
O3 U1 O6 179.58(13) . . ?
O7 U1 O4 93.48(19) . . ?
O8 U1 O4 86.6(2) . . ?
O1 U1 O4 178.81(13) . . ?
O3 U1 O4 65.58(13) . . ?
O6 U1 O4 114.61(13) . . ?
O7 U1 O5 83.23(18) . . ?
O8 U1 O5 97.62(18) . . ?
O1 U1 O5 122.54(13) . . ?
O3 U1 O5 122.01(13) . . ?
O6 U1 O5 58.28(13) . . ?
O4 U1 O5 58.65(13) . . ?
O7 U1 O2 97.01(17) . . ?
O8 U1 O2 82.14(18) . . ?
O1 U1 O2 57.86(13) . . ?
O3 U1 O2 57.66(12) . . ?
O6 U1 O2 122.05(13) . . ?
O4 U1 O2 120.95(13) . . ?
O5 U1 O2 179.56(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
O1 C1 C2 O2 2.4(7) . . . . ?
N1 C1 C2 O2 -177.0(5) . . . . ?
O2 C3 C4 O3 -1.7(7) . . . . ?
O2 C3 C4 N2 176.4(5) . . . . ?
O4 C9 C10 O5 -5.2(8) . . . . ?
N3 C9 C10 O5 174.0(6) . . . . ?
O5 C11 C12 O6 -2.0(7) . . . . ?
O5 C11 C12 N4 179.6(5) . . . . ?
O1 C1 N1 C5 6.3(9) . . . . ?
C2 C1 N1 C5 -174.3(6) . . . . ?
O1 C1 N1 C6 177.3(6) . . . . ?
C2 C1 N1 C6 -3.3(9) . . . . ?
O3 C4 N2 C8 -1.5(10) . . . . ?
C3 C4 N2 C8 -179.5(7) . . . . ?
O3 C4 N2 C7 -177.5(7) . . . . ?
C3 C4 N2 C7 4.4(10) . . . . ?
O4 C9 N3 C14 -179.2(7) . . . . ?
C10 C9 N3 C14 1.7(11) . . . . ?
O4 C9 N3 C13 -1.2(11) . . . . ?
C10 C9 N3 C13 179.7(8) . . . . ?
O6 C12 N4 C15 2.7(10) . . . . ?
C11 C12 N4 C15 -178.9(6) . . . . ?
O6 C12 N4 C16 178.3(6) . . . . ?
C11 C12 N4 C16 -3.4(9) . . . . ?
N1 C1 O1 U1 -160.7(4) . . . . ?
C2 C1 O1 U1 19.9(8) . . . . ?
C4 C3 O2 C2 177.9(4) . . . . ?
C4 C3 O2 U1 18.2(6) . . . . ?
C1 C2 O2 C3 -179.1(4) . . . . ?
C1 C2 O2 U1 -19.3(6) . . . . ?
N2 C4 O3 U1 162.2(4) . . . . ?
C3 C4 O3 U1 -19.7(8) . . . . ?
N3 C9 O4 U1 170.7(5) . . . . ?
C10 C9 O4 U1 -10.2(9) . . . . ?
C9 C10 O5 C11 -176.8(5) . . . . ?
C9 C10 O5 U1 16.6(7) . . . . ?
C12 C11 O5 C10 178.9(5) . . . . ?
C12 C11 O5 U1 -14.5(6) . . . . ?
N4 C12 O6 U1 -160.3(4) . . . . ?
C11 C12 O6 U1 21.3(8) . . . . ?
S2 N5 S1 O10 -19.3(9) . . . . ?
S2 N5 S1 O9 -151.4(7) . . . . ?
S2 N5 S1 C17 96.4(8) . . . . ?
F3 C17 S1 O10 56.4(9) . . . . ?
F2 C17 S1 O10 -174.5(9) . . . . ?
F1 C17 S1 O10 -60.0(8) . . . . ?
F3 C17 S1 O9 -178.6(8) . . . . ?
F2 C17 S1 O9 -49.5(10) . . . . ?
F1 C17 S1 O9 64.9(8) . . . . ?
F3 C17 S1 N5 -65.5(8) . . . . ?
F2 C17 S1 N5 63.6(9) . . . . ?
F1 C17 S1 N5 178.0(7) . . . . ?
S1 N5 S2 O12 -20.0(10) . . . . ?
S1 N5 S2 O11 -155.2(7) . . . . ?
S1 N5 S2 C18 96.6(8) . . . . ?
F6 C18 S2 O12 -60.7(11) . . . . ?
F5 C18 S2 O12 178.2(9) . . . . ?
F4 C18 S2 O12 57.5(10) . . . . ?
F6 C18 S2 O11 65.1(11) . . . . ?
F5 C18 S2 O11 -55.9(10) . . . . ?
F4 C18 S2 O11 -176.6(8) . . . . ?
F6 C18 S2 N5 172.9(10) . . . . ?
F5 C18 S2 N5 51.9(10) . . . . ?
F4 C18 S2 N5 -68.9(9) . . . . ?
S4 N6 S3 O14 24.0(10) . . . . ?
S4 N6 S3 O13 162.5(7) . . . . ?
S4 N6 S3 C19 -89.9(8) . . . . ?
F7 C19 S3 O14 59.8(12) . . . . ?
F9 C19 S3 O14 179.1(10) . . . . ?
F8 C19 S3 O14 -59.9(12) . . . . ?
F7 C19 S3 O13 -66.1(12) . . . . ?
F9 C19 S3 O13 53.2(11) . . . . ?
F8 C19 S3 O13 174.2(11) . . . . ?
F7 C19 S3 N6 -176.9(10) . . . . ?
F9 C19 S3 N6 -57.6(11) . . . . ?
F8 C19 S3 N6 63.4(11) . . . . ?
S3 N6 S4 O15 21.7(11) . . . . ?
S3 N6 S4 O16 160.4(8) . . . . ?
S3 N6 S4 C20 -90.7(8) . . . . ?
F12 C20 S4 O15 -57.1(12) . . . . ?
F10 C20 S4 O15 65.0(11) . . . . ?
F11 C20 S4 O15 -173.5(10) . . . . ?
F12 C20 S4 O16 -179.0(10) . . . . ?
F10 C20 S4 O16 -57.0(11) . . . . ?
F11 C20 S4 O16 64.6(10) . . . . ?
F12 C20 S4 N6 68.1(11) . . . . ?
F10 C20 S4 N6 -169.9(9) . . . . ?
F11 C20 S4 N6 -48.3(10) . . . . ?

_refine_diff_density_max         1.985
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.138

