#------------------------------------------------------------------------------
#$Date: 2026-03-26 01:12:30 +0100 (Thu 26 de Mar de 2026) $
#$Revision: 305178 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720741
loop_
_publ_author_name
'Amer, Aya S.'
'Abdel-Shafi, Ayman'
'Alazaly, Ahmed M. M.'
'El-Jemni, Mahmoud A.'
'Hassan, Hamdy Hassanien'
'Abdel-Samad, Hesham Samir'
_publ_section_title
;
 The Role of Exciplex Charge-Transfer Character and Reorganization Energy
 in Steering Oxygen Quenching Pathways of Chromium(III) Excited States
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00398B
_journal_year                    2026
_chemical_formula_moiety
'C32 H24 Cr N6, 3(C F3 O3 S), C2 H3 N, C N0.5, 0.5(O)'
_chemical_formula_sum            'C38 H27 Cr F9 N7.5 O9.5 S3'
_chemical_formula_weight         1059.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.3938(6)
_cell_angle_beta                 93.7452(6)
_cell_angle_gamma                113.0060(8)
_cell_formula_units_Z            2
_cell_length_a                   10.32310(8)
_cell_length_b                   13.17947(11)
_cell_length_c                   19.03913(12)
_cell_measurement_reflns_used    58005
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.6040
_cell_measurement_theta_min      3.8480
_cell_volume                     2270.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 123.00   0.50    0.10    --   47.90  19.00  90.00  176
  2  ω     25.00 121.00   0.50    0.10    --   47.90  77.00 120.00  192
  3  ω     25.00 121.00   0.50    0.10    --   47.90  77.00  90.00  192
  4  ω     27.00 122.00   0.50    0.10    --   50.00  77.00  25.00  190
  5  ω     10.00  43.00   0.50    0.10    --   38.00  89.00 -20.14   66
  6  ω      5.00  43.00   0.50    0.10    --   34.00  90.00-141.88   76
  7  ω    -15.00  23.00   0.50    0.10    --   18.00  99.00-119.19   76
  8  ω     17.00  43.00   0.50    0.10    --   46.00  90.00-128.34   52
  9  ω     -7.00  27.00   0.50    0.10    --   26.00  98.00 -45.89   68
 10  ω    -14.00  29.00   0.50    0.10    --   18.00  96.00 -21.79   86
 11  ω    -19.00  42.00   0.50    0.10    --   10.00  91.00 145.10  122
 12  ω     32.00  70.00   0.50    0.10    --   54.00  77.00-137.46   76
 13  ω     43.00  69.00   0.50    0.10    --   66.00  77.00-142.17   52
 14  ω     88.00 114.00   0.50    0.10    --   54.00  77.00-137.46   52
 15  ω     91.00 149.00   0.50    0.40    --  113.25  77.00 -30.00  116
 16  ω     51.00  77.00   0.50    0.10    --   74.00  77.00  14.47   52
 17  ω     39.00  65.00   0.50    0.10    --   62.00  77.00  20.82   52
 18  ω     92.00 143.00   0.50    0.40    --  113.25  77.00 -60.00  102
 19  ω    149.00 176.00   0.50    0.40    --  113.25  77.00 -60.00   54
 20  ω    148.00 177.00   0.50    0.40    --  113.25  77.00 -90.00   58
 21  ω     92.00 124.00   0.50    0.40    --  113.25  77.00 -90.00   64
 22  ω     92.00 134.00   0.50    0.40    --  113.25  77.00   0.00   84
 23  ω     91.00 145.00   0.50    0.40    --  113.25  77.00  60.00  108
 24  ω     91.00 161.00   0.50    0.40    --  113.25  77.00 120.00  140
 25  ω     92.00 118.00   0.50    0.40    --  113.25  77.00 150.00   52
 26  ω     35.00  60.00   0.50    0.10    --   58.00  77.00 176.35   50
 27  ω     78.00 130.00   0.50    0.10    --   58.00  77.00 176.35  104
 28  ω    146.00 178.00   0.50    0.40    --  113.25  77.00  90.00   64
 29  ω     92.00 138.00   0.50    0.40    --  113.25  77.00  90.00   92
 30  ω     93.00 129.00   0.50    0.40    --  113.25  77.00  30.00   72
 31  ω    135.00 176.00   0.50    0.40    --  113.25  77.00-150.00   82
 32  ω     92.00 130.00   0.50    0.40    --  113.25  77.00-150.00   76
 33  ω     91.00 153.00   0.50    0.40    --  113.25  77.00-180.00  124
 34  ω    111.00 137.00   0.50    0.10    --   70.00  76.00-168.55   52
 35  ω     48.00  81.00   0.50    0.10    --   70.00  76.00-168.55   66
 36  ω     52.00  78.00   0.50    0.10    --   74.00  76.00-110.16   52
 37  ω     37.00  63.00   0.50    0.10    --   58.00  76.00 -76.72   52
 38  ω     48.00  73.00   0.50    0.10    --   70.00  76.00 -66.43   50
 39  ω     53.00  79.00   0.50    0.10    --   74.00  75.00-118.26   52
 40  ω     44.00  70.00   0.50    0.10    --   66.00  76.00 -24.57   52
 41  ω     67.00  93.00   0.50    0.10    --   58.00  75.00 -97.13   52
 42  ω     48.00  77.00   0.50    0.10    --   70.00  76.00 -14.18   58
 43  ω     36.00  62.00   0.50    0.10    --   58.00  75.00 -97.13   52
 44  ω     36.00  63.00   0.50    0.10    --   58.00  75.00 -29.44   54
 45  ω     36.00  62.00   0.50    0.10    --   58.00  75.00  63.21   52
 46  ω     40.00  80.00   0.50    0.10    --   62.00  75.00 102.77   80
 47  ω     33.00  63.00   0.50    0.10    --   54.00  75.00 146.26   60
 48  ω     52.00  78.00   0.50    0.10    --   74.00  75.00 168.94   52
 49  ω     94.00 120.00   0.50    0.10    --   54.00  75.00 146.26   52
 50  ω     99.00 162.00   0.50    0.40    --  113.25  61.00  60.00  126
 51  ω     98.00 158.00   0.50    0.40    --  113.25  61.00  90.00  120
 52  ω     85.00 117.00   0.50    0.40    --  106.00  73.00-103.08   64
 53  ω    128.00 153.00   0.50    0.40    --  113.25  61.00-150.00   50
 54  ω     97.00 176.00   0.50    0.40    --  113.25  61.00-180.00  158
 55  ω     51.00  91.00   0.50    0.10    --   70.00  67.00-131.27   80
 56  ω    130.00 177.00   0.50    0.40    --  106.00  73.00-103.08   94
 57  ω     99.00 178.00   0.50    0.40    --  113.25  61.00-120.00  158
 58  ω     98.00 127.00   0.50    0.40    --  113.25  61.00-150.00   58
 59  ω     97.00 172.00   0.50    0.40    --  113.25  61.00 -60.00  150
 60  ω     97.00 174.00   0.50    0.40    --  113.25  61.00   0.00  154
 61  ω    118.00 144.00   0.50    0.40    --  113.25  30.00 -60.00   52
 62  ω     97.00 168.00   0.50    0.40    --  113.25  61.00 -30.00  142
 63  ω     99.00 175.00   0.50    0.40    --  113.25  61.00  30.00  152
 64  ω     97.00 178.00   0.50    0.40    --  113.25  61.00 120.00  162
 65  ω     98.00 171.00   0.50    0.40    --  113.25  61.00 150.00  146
 66  ω    117.00 153.00   0.50    0.40    --  113.25 125.00 120.00   72
 67  ω    102.00 178.00   0.50    0.40    --  113.25 113.00-167.00  152
 68  ω     43.00  70.00   0.50    0.40    --  113.25 -61.00  90.00   54
 69  ω    -23.00  63.00   0.50    0.10    --   47.90 -57.00  60.00  172
 70  ω     43.00  72.00   0.50    0.40    --  113.25 -61.00-120.00   58
 71  ω     44.00  72.00   0.50    0.40    --  113.25 -61.00-150.00   56
 72  ω     42.00 104.00   0.50    0.40    --  113.25 -94.00 -90.00  124
 73  ω     44.00  96.00   0.50    0.40    --  113.25-125.00 -30.00  104
 74  ω     78.00 111.00   0.50    0.40    --  113.25-125.00-120.00   66
 75  ω     86.00 111.00   0.50    0.40    --  113.25-125.00 -90.00   50
 76  ω     45.00  96.00   0.50    0.40    --  113.25-125.00-150.00  102
 77  ω     43.00  68.00   0.50    0.40    --  113.25-125.00-120.00   50
 78  ω     45.00  74.00   0.50    0.40    --  113.25-125.00 -90.00   58
 79  ω     34.00  96.00   0.50    0.10    --   47.90-125.00-150.00  124
 80  ω     42.00 109.00   0.50    0.40    --  113.25-113.00 101.00  134
 81  ω     43.00 106.00   0.50    0.40    --  113.25 -95.00 147.62  126
 82  ω     43.00  97.00   0.50    0.40    --  113.25-125.00 150.00  108
 83  ω     26.00  89.00   0.50    0.10    --   47.90-113.00 101.00  126
 84  ω     44.00 106.00   0.50    0.40    --  113.25 -94.00  60.00  124
 85  ω     42.00 102.00   0.50    0.40    --  113.25 -94.00  30.00  120
 86  ω     42.00 101.00   0.50    0.40    --  113.25 -94.00   0.00  118
 87  ω     45.00 102.00   0.50    0.40    --  113.25 -94.00 -30.00  114
 88  ω     73.00 106.00   0.50    0.40    --  113.25 -94.00 -60.00   66
 89  ω     80.00 106.00   0.50    0.40    --  113.25 -94.00-150.00   52
 90  ω     42.00  68.00   0.50    0.40    --  113.25 -94.00-150.00   52
 91  ω   -119.00 -25.00   0.50    0.10    --  -47.90 -77.00 -60.00  188
 92  ω   -163.00 -74.00   0.50    0.40    --  -91.75 -77.00 -90.00  178
 93  ω    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00  90.00   52
 94  ω    -99.00 -70.00   0.50    0.40    --  -91.75 -77.00 120.00   58
 95  ω    -96.00 -70.00   0.50    0.40    --  -91.75 -77.00 -60.00   52
 96  ω    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00 -44.16   52
 97  ω    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00-150.00   52
 98  ω    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00-163.56   52
 99  ω   -102.00 -69.00   0.50    0.40    --  -91.75 -77.00-120.00   66
100  ω   -147.00-121.00   0.50    0.40    --  -91.75 -77.00-120.00   52
101  ω   -100.00 -69.00   0.50    0.40    --  -91.75 -77.00 -30.00   62
102  ω   -120.00 -69.00   0.50    0.40    --  -91.75 -77.00 131.63  102
103  ω    -93.00 -64.00   0.50    0.40    --  -86.00 -76.00  64.19   58
104  ω    -95.00 -69.00   0.50    0.40    --  -91.75 -76.00   8.76   52
105  ω   -119.00 -70.00   0.50    0.40    --  -91.75 -76.00  -4.43   98
106  ω   -150.00-124.00   0.50    0.40    --  -91.75 -77.00-163.56   52
107  ω    -72.00 -47.00   0.50    0.40    --  -70.00 -76.00  48.13   50
108  ω    -92.00 -67.00   0.50    0.40    --  -90.00 -76.00 176.61   50
109  ω    -77.00 -51.00   0.50    0.40    --  -74.00 -76.00 -50.11   52
110  ω    -95.00 -69.00   0.50    0.40    --  -91.75 -76.00 -76.91   52
111  ω    -83.00 -56.00   0.50    0.40    --  -78.00 -75.00 -85.09   54
112  ω    -78.00 -52.00   0.50    0.40    --  -74.00 -75.00  39.59   52
113  ω    -64.00 -32.00   0.50    0.10    --  -54.00 -75.00  59.73   64
114  ω    -97.00 -71.00   0.50    0.10    --  -54.00 -75.00  59.73   52
115  ω   -159.00-133.00   0.50    0.40    --  -91.75 -74.00 141.64   52
116  ω   -101.00 -69.00   0.50    0.40    --  -90.00 -75.00  26.47   64
117  ω    -89.00 -60.00   0.50    0.40    --  -82.00 -74.00 -94.74   58
118  ω    -91.00 -65.00   0.50    0.40    --  -86.00 -74.00-123.24   52
119  ω   -103.00 -72.00   0.50    0.40    --  -91.75 -74.00  49.02   62
120  ω    -86.00 -60.00   0.50    0.40    --  -82.00 -74.00  96.25   52
121  ω    -86.00 -60.00   0.50    0.40    --  -82.00 -74.00 133.41   52
122  ω   -101.00 -70.00   0.50    0.40    --  -91.75 -74.00 141.64   62
123  ω    -92.00 -66.00   0.50    0.40    --  -86.00 -74.00 -22.13   52
124  ω    -90.00 -61.00   0.50    0.40    --  -82.00 -73.00  24.15   58
125  ω    -83.00 -57.00   0.50    0.40    --  -78.00 -73.00 143.80   52
126  ω    -83.00 -57.00   0.50    0.40    --  -78.00 -72.00 105.79   52
127  ω    -99.00 -72.00   0.50    0.40    --  -91.75 -72.00 151.84   54
128  ω   -162.00-108.00   0.50    0.40    --  -91.75 -71.00 161.74  108
129  ω   -105.00 -71.00   0.50    0.40    --  -91.75 -72.00  11.13   68
130  ω    -75.00 -47.00   0.50    0.10    --  -66.00 -70.00  99.48   56
131  ω   -100.00 -74.00   0.50    0.40    --  -91.75 -71.00 161.74   52
132  ω    -98.00 -73.00   0.50    0.40    --  -91.75 -66.00  80.70   50
133  ω    -97.00 -71.00   0.50    0.40    --  -91.75 -71.00-137.89   52
134  ω    -90.00 -64.00   0.50    0.40    --  -82.00 -64.00-167.38   52
135  ω    -80.00 -55.00   0.50    0.40    --  -74.00 -67.00 -83.76   50
136  ω    -82.00  -4.00   0.50    0.10    --  -47.90 113.00-167.00  156
137  ω    -83.00 -19.00   0.50    0.40    --  -91.75 113.00-167.00  128
138  ω    -82.00 -56.00   0.50    0.40    --  -74.00 -66.00  63.62   52
139  ω   -163.00 -81.00   0.50    0.40    --  -91.75-113.00 101.00  164
;
_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      0.1085062000
_diffrn_orient_matrix_UB_12      0.0300094000
_diffrn_orient_matrix_UB_13      0.0697601000
_diffrn_orient_matrix_UB_21      0.1192105000
_diffrn_orient_matrix_UB_22      0.0126413000
_diffrn_orient_matrix_UB_23      -0.0462898000
_diffrn_orient_matrix_UB_31      0.0347012000
_diffrn_orient_matrix_UB_32      0.1290085000
_diffrn_orient_matrix_UB_33      0.0144592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.958
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1073
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.163
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0717
_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)+(0.1240P)²+3.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9429
_reflns_number_total             9717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00398b2.cif
_cod_data_source_block           ae1
_cod_original_formula_sum        'C38 H27 Cr F9 N7.50 O9.50 S3'
_cod_database_code               7720741
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Cr'
_chemical_oxdiff_usercomment     'C20 H20 N2 O2 S Cr yellow  0.18 0.18 0.20'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.544
_shelx_estimated_absorpt_t_min   0.214
_diffrn_oxdiff_digest_frames
;
012f8aaeb35c8ddb29f54796fa281967eb115201f2d
;
_diffrn_oxdiff_digest_hkl
;
0136985f71851812538dd3e0559680d2a80dc5
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_olex2_refinement_description
;
One of the trfilate counterions was modelled as disordered over two closely related positions. 
The occupancy of the two components S30/S40 was linked to a free variable which refined to 70:30. 
The minor component (S40-F40C) was refined isotropically. It was also refined with a SAME restraint 
to give it similar bond lengths and angles to the major component (S30 to F30C).  
One of the acetonitriles (N200-C202) was modelled at 50% occupancy and refined isotropically. 
Additionally, the nitrogen of this acetonitrile was modelled over two positions (N200/N20A). 
The occupancy was linked to a free variable which refined to 60:40. 
There is also a partially occupied water molecule O100 refined at 50% occupancy.
No hydrogens were located or placed on these minor components.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N100 \\sim C101 \\sim C102: within 1.7A with sigma of 0.008 and sigma for
terminal atoms of 0.016
F40A \\sim F40C \\sim C40A \\sim F40B \\sim O40B \\sim S40 \\sim O40A \\sim
O40C: within 2A with sigma of 0.0004 and sigma for terminal atoms of 0.0008
3. Rigid body (RIGU) restrains
 O30C, S30, O30B, O30A, C30A, F30C, F30B, F30A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Same fragment restrains
{S30, O30A, O30B, O30C, C30A, F30A, F30B, F30C} sigma for 1-2: 0.02, 1-3: 0.04
as
{S40, O40A, O40B, O40C, C40A, F40A, F40B, F40C}
5. Others
 Sof(N20A)=0.5*(1-FVAR(2))
 Sof(N200)=0.5*FVAR(2)
 Sof(S40)=Sof(O40A)=Sof(O40B)=Sof(O40C)=Sof(C40A)=Sof(F40A)=Sof(F40B)=
 Sof(F40C)=1-FVAR(2)
 Sof(S30)=Sof(O30A)=Sof(O30B)=Sof(O30C)=Sof(C30A)=Sof(F30A)=Sof(F30B)=
 Sof(F30C)=FVAR(2)
 Fixed Sof: C201(0.5) O100(0.5) C202(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38)
6.b Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C)
;
_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 2.755
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.75153(5) 0.63164(4) 0.30022(3) 0.02700(16) Uani 1 1 d . . . . .
S10 S 0.42426(8) 0.68739(6) 0.50673(4) 0.0327(2) Uani 1 1 d . . . . .
F10A F 0.1488(3) 0.6241(3) 0.50664(18) 0.0770(9) Uani 1 1 d . . . . .
F10B F 0.2402(3) 0.7529(3) 0.45250(15) 0.0688(8) Uani 1 1 d . . . . .
F10C F 0.2813(4) 0.7985(3) 0.57175(15) 0.0728(8) Uani 1 1 d . . . . .
O10A O 0.4308(3) 0.6466(2) 0.56924(15) 0.0462(6) Uani 1 1 d . . . . .
O10B O 0.3906(3) 0.6019(2) 0.43581(14) 0.0390(5) Uani 1 1 d . . . . .
O10C O 0.5367(3) 0.7981(2) 0.51282(15) 0.0452(6) Uani 1 1 d . . . . .
C10A C 0.2644(5) 0.7160(4) 0.5099(2) 0.0519(10) Uani 1 1 d . . . . .
S20 S 1.18850(9) 0.58849(8) 0.15745(5) 0.0396(2) Uani 1 1 d . . . . .
S30 S 0.9292(2) 1.03381(16) 0.20994(13) 0.0495(5) Uani 0.700(4) 1 d D U P A 1
O30A O 1.0285(6) 1.1483(4) 0.2481(4) 0.0707(16) Uani 0.700(4) 1 d D U P A 1
O30B O 0.8574(5) 0.9678(5) 0.2556(3) 0.0794(16) Uani 0.700(4) 1 d D U P A 1
O30C O 1.0002(10) 0.9744(7) 0.1614(4) 0.112(2) Uani 0.700(4) 1 d D U P A 1
C30A C 0.8070(8) 1.0483(7) 0.1464(5) 0.0773(15) Uani 0.700(4) 1 d D U P A 1
F30A F 0.7309(8) 1.0917(8) 0.1893(5) 0.144(3) Uani 0.700(4) 1 d D U P A 1
F30B F 0.7031(6) 0.9541(5) 0.1082(3) 0.111(2) Uani 0.700(4) 1 d D U P A 1
F30C F 0.8630(7) 1.1082(7) 0.1080(5) 0.141(3) Uani 0.700(4) 1 d D U P A 1
F20B F 0.9883(3) 0.4289(2) 0.04860(14) 0.0675(7) Uani 1 1 d . . . . .
F20C F 1.1357(4) 0.3728(2) 0.09185(17) 0.0720(8) Uani 1 1 d . . . . .
F20A F 0.9742(3) 0.3935(2) 0.15197(14) 0.0581(6) Uani 1 1 d . . . . .
O20C O 1.2723(3) 0.6210(3) 0.10255(16) 0.0569(7) Uani 1 1 d . . . . .
O20B O 1.0937(3) 0.6432(2) 0.17438(17) 0.0501(6) Uani 1 1 d . . . . .
O20A O 1.2637(3) 0.5807(3) 0.22041(16) 0.0516(7) Uani 1 1 d . . . . .
N1 N 0.5779(3) 0.4782(2) 0.28414(15) 0.0315(5) Uani 1 1 d . . . . .
N12 N 0.8530(3) 0.5250(2) 0.30089(14) 0.0300(5) Uani 1 1 d . . . . .
N13 N 0.7224(3) 0.6108(2) 0.18935(15) 0.0334(6) Uani 1 1 d . . . . .
N24 N 0.6353(3) 0.7252(2) 0.29359(15) 0.0296(5) Uani 1 1 d . . . . .
N25 N 0.9405(3) 0.7782(2) 0.32305(15) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.7890(3) 0.6767(2) 0.41382(14) 0.0294(5) Uani 1 1 d . . . . .
N100 N 1.3572(7) 0.9790(5) 0.1645(3) 0.0909(16) Uani 1 1 d . U . . .
C2 C 0.4404(3) 0.4609(3) 0.2735(2) 0.0370(7) Uani 1 1 d . . . . .
H2 H 0.418107 0.525365 0.277614 0.044 Uiso 1 1 calc R . . . .
C3 C 0.3294(4) 0.3512(3) 0.2566(2) 0.0434(8) Uani 1 1 d . . . . .
H3 H 0.232544 0.340923 0.249711 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3617(4) 0.2580(3) 0.2500(2) 0.0469(9) Uani 1 1 d . . . . .
H4 H 0.287116 0.182370 0.238022 0.056 Uiso 1 1 calc R . . . .
C5 C 0.5039(4) 0.2746(3) 0.2610(2) 0.0424(8) Uani 1 1 d . . . . .
H5 H 0.527950 0.211017 0.256817 0.051 Uiso 1 1 calc R . . . .
C6 C 0.6096(3) 0.3862(3) 0.27829(18) 0.0335(6) Uani 1 1 d . . . . .
C7 C 0.7623(3) 0.4136(3) 0.29302(18) 0.0333(6) Uani 1 1 d . . . . .
C8 C 0.8126(5) 0.3327(3) 0.2998(2) 0.0476(9) Uani 1 1 d . . . . .
H8 H 0.748254 0.254618 0.292699 0.057 Uiso 1 1 calc R . . . .
C9 C 0.9600(5) 0.3686(4) 0.3173(3) 0.0512(10) Uani 1 1 d . . . . .
H9 H 0.997179 0.315057 0.323243 0.061 Uiso 1 1 calc R . . . .
C10 C 1.0517(4) 0.4814(4) 0.3261(2) 0.0429(8) Uani 1 1 d . . . . .
H10 H 1.152284 0.506638 0.338279 0.051 Uiso 1 1 calc R . . . .
C11 C 0.9949(3) 0.5575(3) 0.31674(18) 0.0348(7) Uani 1 1 d . . . . .
H11 H 1.058064 0.635036 0.321698 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7642(4) 0.5439(3) 0.13892(19) 0.0411(8) Uani 1 1 d . . . . .
H14 H 0.811609 0.502374 0.154743 0.049 Uiso 1 1 calc R . . . .
C15 C 0.7399(4) 0.5343(4) 0.0646(2) 0.0481(9) Uani 1 1 d . . . . .
H15 H 0.770640 0.487184 0.029759 0.058 Uiso 1 1 calc R . . . .
C16 C 0.6699(4) 0.5947(4) 0.0423(2) 0.0512(10) Uani 1 1 d . . . . .
H16 H 0.652206 0.589240 -0.008359 0.061 Uiso 1 1 calc R . . . .
C17 C 0.6256(4) 0.6630(4) 0.0936(2) 0.0457(8) Uani 1 1 d . . . . .
H17 H 0.577519 0.704745 0.078639 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6529(3) 0.6693(3) 0.16698(19) 0.0355(7) Uani 1 1 d . . . . .
C19 C 0.6089(3) 0.7372(3) 0.22595(19) 0.0347(7) Uani 1 1 d . . . . .
C20 C 0.5425(4) 0.8070(3) 0.2155(2) 0.0451(8) Uani 1 1 d . . . . .
H20 H 0.525016 0.815259 0.168074 0.054 Uiso 1 1 calc R . . . .
C21 C 0.5018(4) 0.8647(3) 0.2752(2) 0.0472(9) Uani 1 1 d . . . . .
H21 H 0.458669 0.914517 0.269164 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5243(4) 0.8494(3) 0.3428(2) 0.0433(8) Uani 1 1 d . . . . .
H22 H 0.494258 0.886434 0.383752 0.052 Uiso 1 1 calc R . . . .
C23 C 0.5918(3) 0.7787(3) 0.35055(19) 0.0344(7) Uani 1 1 d . . . . .
H23 H 0.607459 0.767941 0.397359 0.041 Uiso 1 1 calc R . . . .
C201 C 0.4778(16) 0.2483(14) 0.0604(8) 0.088(4) Uiso 0.5 1 d . . P . .
C26 C 0.9918(3) 0.8299(3) 0.39672(18) 0.0299(6) Uani 1 1 d . . . . .
C27 C 0.9107(3) 0.7756(2) 0.44577(17) 0.0293(6) Uani 1 1 d . . . . .
C29 C 0.7144(3) 0.6201(3) 0.45719(18) 0.0328(6) Uani 1 1 d . . . . .
H29 H 0.631598 0.549948 0.435446 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7554(4) 0.6617(3) 0.53466(19) 0.0369(7) Uani 1 1 d . . . . .
H30 H 0.700661 0.619653 0.564504 0.044 Uiso 1 1 calc R . . . .
C31 C 0.8746(4) 0.7631(3) 0.56677(19) 0.0364(7) Uani 1 1 d . . . . .
H31 H 0.901160 0.793100 0.618943 0.044 Uiso 1 1 calc R . . . .
C32 C 0.9570(4) 0.8222(3) 0.52181(18) 0.0334(7) Uani 1 1 d . . . . .
C33 C 1.0883(4) 0.9262(3) 0.5498(2) 0.0393(7) Uani 1 1 d . . . . .
H33 H 1.120897 0.959790 0.601518 0.047 Uiso 1 1 calc R . . . .
C34 C 1.1656(4) 0.9765(3) 0.5028(2) 0.0396(7) Uani 1 1 d . . . . .
H34 H 1.251891 1.044554 0.522355 0.047 Uiso 1 1 calc R . . . .
C35 C 1.1200(3) 0.9295(3) 0.42513(19) 0.0335(7) Uani 1 1 d . . . . .
C36 C 1.1969(4) 0.9766(3) 0.3736(2) 0.0390(7) Uani 1 1 d . . . . .
H36 H 1.284413 1.044181 0.390193 0.047 Uiso 1 1 calc R . . . .
C37 C 1.1453(4) 0.9251(3) 0.3002(2) 0.0398(7) Uani 1 1 d . . . . .
H37 H 1.196351 0.956621 0.265363 0.048 Uiso 1 1 calc R . . . .
C38 C 1.0158(3) 0.8247(3) 0.2759(2) 0.0352(7) Uani 1 1 d . . . . .
H38 H 0.981135 0.789184 0.224488 0.042 Uiso 1 1 calc R . . . .
C20A C 1.0659(5) 0.4382(4) 0.1105(2) 0.0475(9) Uani 1 1 d . . . . .
C101 C 1.2668(12) 0.9089(6) 0.1210(4) 0.106(2) Uani 1 1 d . U . . .
C102 C 1.1214(13) 0.8195(6) 0.0695(4) 0.148(4) Uani 1 1 d . U . . .
H10A H 1.125957 0.822256 0.018692 0.222 Uiso 1 1 calc GR . . . .
H10B H 1.043565 0.838571 0.086018 0.222 Uiso 1 1 calc GR . . . .
H10C H 1.103781 0.741676 0.071481 0.222 Uiso 1 1 calc GR . . . .
O100 O 0.2010(15) 0.1435(10) 0.0561(7) 0.122(4) Uani 0.5 1 d . . P B 1
C202 C 0.585(4) 0.185(3) 0.058(2) 0.219(14) Uiso 0.5 1 d . . P C .
S40 S 0.9066(13) 1.0418(10) 0.2076(6) 0.100(2) Uiso 0.300(4) 1 d D U P A 2
O40A O 0.8164(17) 1.0591(15) 0.2576(9) 0.101(2) Uiso 0.300(4) 1 d D U P A 2
O40B O 1.0434(19) 1.1199(17) 0.2525(12) 0.100(2) Uiso 0.300(4) 1 d D U P A 2
O40C O 0.8839(18) 0.9188(12) 0.1872(9) 0.097(2) Uiso 0.300(4) 1 d D U P A 2
C40A C 0.949(2) 1.0636(17) 0.1181(9) 0.101(2) Uiso 0.300(4) 1 d D U P A 2
F40A F 0.9709(16) 1.1711(12) 0.1173(8) 0.102(2) Uiso 0.300(4) 1 d D U P A 2
F40B F 1.0736(14) 1.0618(12) 0.1049(8) 0.102(2) Uiso 0.300(4) 1 d D U P A 2
F40C F 0.8650(15) 1.0049(13) 0.0640(7) 0.102(2) Uiso 0.300(4) 1 d D U P A 2
N200 N 0.4619(16) 0.3107(14) 0.0839(8) 0.064(5) Uiso 0.298(13) 1 d . . P C 1
N20A N 0.353(2) 0.2202(18) 0.0662(11) 0.058(6) Uiso 0.202(13) 1 d . . P C 2
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'
Cr Cr -0.1635 2.4439 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -12 0.0738
-1 1 11 0.0749
-1 8 -1 0.1834
-3 -5 2 0.2108
6 -6 1 0.0761
-6 6 -1 0.0776
1 -8 0 0.2012
4 -5 9 0.0918
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
N1 Cr1 N12 80.07(11) . . ?
N1 Cr1 N13 90.34(11) . . ?
N1 Cr1 N24 95.45(11) . . ?
N1 Cr1 N25 172.94(11) . . ?
N1 Cr1 N2 96.01(11) . . ?
N12 Cr1 N25 93.65(10) . . ?
N12 Cr1 N2 87.68(10) . . ?
N13 Cr1 N12 98.23(11) . . ?
N13 Cr1 N24 79.31(11) . . ?
N13 Cr1 N25 93.77(11) . . ?
N13 Cr1 N2 172.00(11) . . ?
N24 Cr1 N12 174.92(10) . . ?
N24 Cr1 N25 90.96(10) . . ?
N24 Cr1 N2 95.21(10) . . ?
N25 Cr1 N2 80.41(11) . . ?
O10A S10 O10B 115.27(16) . . ?
O10A S10 O10C 115.05(17) . . ?
O10A S10 C10A 102.66(19) . . ?
O10B S10 C10A 103.30(17) . . ?
O10C S10 O10B 114.68(16) . . ?
O10C S10 C10A 103.4(2) . . ?
F10A C10A S10 112.6(3) . . ?
F10A C10A F10B 107.2(4) . . ?
F10A C10A F10C 108.1(4) . . ?
F10B C10A S10 110.3(3) . . ?
F10C C10A S10 110.8(3) . . ?
F10C C10A F10B 107.6(4) . . ?
O20C S20 C20A 102.82(19) . . ?
O20B S20 O20C 115.4(2) . . ?
O20B S20 C20A 103.04(18) . . ?
O20A S20 O20C 115.56(19) . . ?
O20A S20 O20B 114.47(18) . . ?
O20A S20 C20A 102.98(19) . . ?
O30A S30 O30B 114.9(4) . . ?
O30A S30 O30C 109.7(5) . . ?
O30A S30 C30A 105.0(3) . . ?
O30B S30 O30C 111.2(4) . . ?
O30B S30 C30A 111.9(4) . . ?
O30C S30 C30A 103.3(5) . . ?
F30A C30A S30 104.2(7) . . ?
F30B C30A S30 115.4(6) . . ?
F30B C30A F30A 97.6(7) . . ?
F30C C30A S30 114.7(6) . . ?
F30C C30A F30A 111.9(9) . . ?
F30C C30A F30B 111.4(8) . . ?
C2 N1 Cr1 126.1(2) . . ?
C2 N1 C6 119.1(3) . . ?
C6 N1 Cr1 114.6(2) . . ?
C7 N12 Cr1 113.8(2) . . ?
C11 N12 Cr1 126.6(2) . . ?
C11 N12 C7 119.1(3) . . ?
C14 N13 Cr1 125.3(2) . . ?
C14 N13 C18 119.4(3) . . ?
C18 N13 Cr1 115.3(2) . . ?
C19 N24 Cr1 115.2(2) . . ?
C23 N24 Cr1 125.3(2) . . ?
C23 N24 C19 119.4(3) . . ?
C26 N25 Cr1 113.0(2) . . ?
C38 N25 Cr1 128.6(2) . . ?
C38 N25 C26 118.4(3) . . ?
C27 N2 Cr1 113.0(2) . . ?
C29 N2 Cr1 128.4(2) . . ?
C29 N2 C27 118.6(3) . . ?
N1 C2 C3 121.8(3) . . ?
C4 C3 C2 119.0(3) . . ?
C3 C4 C5 119.8(3) . . ?
C6 C5 C4 118.4(3) . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 C7 115.3(3) . . ?
C5 C6 C7 122.8(3) . . ?
N12 C7 C6 115.7(3) . . ?
N12 C7 C8 121.6(3) . . ?
C8 C7 C6 122.7(3) . . ?
C7 C8 C9 118.3(4) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 118.8(3) . . ?
N12 C11 C10 122.0(3) . . ?
N13 C14 C15 121.7(4) . . ?
C16 C15 C14 118.5(4) . . ?
C15 C16 C17 120.3(4) . . ?
C18 C17 C16 118.6(4) . . ?
N13 C18 C17 121.5(3) . . ?
N13 C18 C19 115.1(3) . . ?
C17 C18 C19 123.5(3) . . ?
N24 C19 C18 114.7(3) . . ?
N24 C19 C20 121.0(3) . . ?
C20 C19 C18 124.3(3) . . ?
C19 C20 C21 119.2(4) . . ?
C22 C21 C20 119.7(3) . . ?
C21 C22 C23 118.9(4) . . ?
N24 C23 C22 121.8(3) . . ?
N200 C201 C202 146(2) . . ?
N20A C201 C202 134(2) . . ?
N25 C26 C27 116.9(3) . . ?
N25 C26 C35 123.0(3) . . ?
C35 C26 C27 120.0(3) . . ?
N2 C27 C26 116.6(3) . . ?
N2 C27 C32 122.9(3) . . ?
C32 C27 C26 120.5(3) . . ?
N2 C29 C30 121.6(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C32 119.4(3) . . ?
C27 C32 C31 117.7(3) . . ?
C27 C32 C33 118.5(3) . . ?
C31 C32 C33 123.8(3) . . ?
C34 C33 C32 120.7(3) . . ?
C33 C34 C35 121.4(3) . . ?
C26 C35 C34 119.0(3) . . ?
C26 C35 C36 117.0(3) . . ?
C36 C35 C34 124.0(3) . . ?
C37 C36 C35 119.8(3) . . ?
C36 C37 C38 119.8(3) . . ?
N25 C38 C37 122.0(3) . . ?
F20B C20A S20 111.1(3) . . ?
F20C C20A S20 111.6(3) . . ?
F20C C20A F20B 107.0(3) . . ?
F20C C20A F20A 108.3(3) . . ?
F20A C20A S20 111.9(3) . . ?
F20A C20A F20B 106.8(3) . . ?
N100 C101 C102 168.7(10) . . ?
O40A S40 O40B 99.8(13) . . ?
O40A S40 O40C 109.2(12) . . ?
O40A S40 C40A 139.9(12) . . ?
O40B S40 O40C 113.5(13) . . ?
O40B S40 C40A 98.1(12) . . ?
O40C S40 C40A 95.8(10) . . ?
F40A C40A S40 111.0(13) . . ?
F40B C40A S40 113.8(13) . . ?
F40B C40A F40A 101.3(14) . . ?
F40C C40A S40 119.5(15) . . ?
F40C C40A F40A 103.1(16) . . ?
F40C C40A F40B 106.2(16) . . ?
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
Cr1 N1 2.045(3) . ?
Cr1 N12 2.057(3) . ?
Cr1 N13 2.046(3) . ?
Cr1 N24 2.047(3) . ?
Cr1 N25 2.062(3) . ?
Cr1 N2 2.062(3) . ?
S10 O10A 1.430(3) . ?
S10 O10B 1.446(2) . ?
S10 O10C 1.437(3) . ?
S10 C10A 1.833(4) . ?
F10A C10A 1.311(6) . ?
F10B C10A 1.347(5) . ?
F10C C10A 1.336(5) . ?
S20 O20C 1.441(3) . ?
S20 O20B 1.435(3) . ?
S20 O20A 1.432(3) . ?
S20 C20A 1.827(4) . ?
S30 O30A 1.415(5) . ?
S30 O30B 1.420(5) . ?
S30 O30C 1.476(6) . ?
S30 C30A 1.788(8) . ?
C30A F30A 1.347(11) . ?
C30A F30B 1.277(9) . ?
C30A F30C 1.215(10) . ?
F20B C20A 1.332(5) . ?
F20C C20A 1.324(5) . ?
F20A C20A 1.326(5) . ?
N1 C2 1.340(4) . ?
N1 C6 1.356(4) . ?
N12 C7 1.361(4) . ?
N12 C11 1.344(4) . ?
N13 C14 1.348(4) . ?
N13 C18 1.358(5) . ?
N24 C19 1.359(4) . ?
N24 C23 1.344(4) . ?
N25 C26 1.363(4) . ?
N25 C38 1.333(4) . ?
N2 C27 1.368(4) . ?
N2 C29 1.331(4) . ?
N100 C101 1.120(9) . ?
C2 C3 1.390(5) . ?
C3 C4 1.374(6) . ?
C4 C5 1.390(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.463(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.394(6) . ?
C9 C10 1.375(6) . ?
C10 C11 1.384(5) . ?
C14 C15 1.385(5) . ?
C15 C16 1.383(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.383(5) . ?
C18 C19 1.467(5) . ?
C19 C20 1.387(5) . ?
C20 C21 1.388(6) . ?
C21 C22 1.371(6) . ?
C22 C23 1.392(5) . ?
C201 C202 1.62(4) . ?
C201 N200 0.914(18) . ?
C201 N20A 1.22(2) . ?
C26 C27 1.432(4) . ?
C26 C35 1.401(4) . ?
C27 C32 1.393(5) . ?
C29 C30 1.411(5) . ?
C30 C31 1.373(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.446(5) . ?
C33 C34 1.361(6) . ?
C34 C35 1.421(5) . ?
C35 C36 1.414(5) . ?
C36 C37 1.358(5) . ?
C37 C38 1.408(4) . ?
C101 C102 1.566(13) . ?
S40 O40A 1.414(14) . ?
S40 O40B 1.433(16) . ?
S40 O40C 1.488(14) . ?
S40 C40A 1.849(16) . ?
C40A F40A 1.347(18) . ?
C40A F40B 1.337(17) . ?
C40A F40C 1.171(17) . ?
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
0.5484 -0.7790 -11.5362 -0.7686 0.5895 -0.2483
-0.5603 0.8548 11.4960 0.7668 -0.5881 0.2571
-1.1703 8.2237 -1.4517 0.0185 0.0316 0.9993
-3.2121 -5.2587 2.3604 -0.3417 -0.5587 -0.7558
6.1456 -6.1858 1.2349 0.5674 0.5973 -0.5669
-6.0229 6.4469 -1.2716 -0.5488 -0.5776 0.6043
0.9620 -7.9279 -0.0631 -0.1379 0.0174 -0.9903
4.4556 -4.6886 8.5970 0.9425 0.0739 -0.3259
