# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_126_3_pl
_database_code_depnum_ccdc_archive 'CCDC 2338454'
loop_
_audit_author_name
_audit_author_address
'Joseph Ochocheowoni Ogar'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
joseph.ogar@ntu.ac.uk
elizabeth.rusbridge2019@my.ntu.ac.uk
lee.martin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        EKR126
_chemical_formula_moiety         'C6 Cr O12, 4(C10 H8 S8), 0.5(H4 N2), C7 H8'
_chemical_formula_sum            'C53 H42 Cr N O12 S32'
_chemical_formula_weight         1962.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52CrO10S32
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.24380(10)
_cell_length_b                   19.8060(2)
_cell_length_c                   35.2267(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3500(10)
_cell_angle_gamma                90
_cell_volume                     7126.51(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    134497
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      79.6880
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   0.375
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    10.606
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -3 17 0.0440
-4 -5 15 0.0838
-2 4 -20 0.0748
5 5 -11 0.0749
2 -11 -9 0.0979
-6 -6 1 0.0804
-5 6 9 0.1048
0 12 8 0.1319
6 -3 -7 0.0724
-3 3 -19 0.0659
0 -7 -19 0.0746
6 6 5 0.0688
-6 5 -6 0.0886
4 -8 9 0.0727
6 -5 6 0.0615
-1 2 22 0.0491
1 4 21 0.0498
5 5 10 0.0554
-1 -4 -21 0.0646

_exptl_crystal_preparation       'Prepared by electrocrystallisation'
_exptl_crystal_recrystallization_method 'Prepared by electrocrystallisation'
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.115
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
3.6605 -2.6226 17.4877 0.2122 0.8821 -0.4205
-4.4162 -5.4076 15.2418 0.1378 0.5952 0.7917
-1.6929 4.1054 -20.3506 -0.2310 -0.9679 0.0986
5.4255 4.9011 -11.3384 -0.0893 -0.3939 -0.9148
2.1576 -11.1188 -9.3070 0.9671 -0.2309 -0.1068
-5.8627 -6.0814 1.0765 0.2295 -0.0497 0.9720
-5.3917 6.2306 8.8777 -0.7198 0.1748 0.6718
-0.4115 11.9680 8.3445 -0.9597 0.2277 -0.1646
6.2608 -2.8647 -7.3933 0.4917 -0.1215 -0.8622
-2.8203 3.2964 -19.0496 -0.2210 -0.9339 0.2812
-0.4389 -7.1923 -18.7433 0.6433 -0.7493 0.1573
5.5873 5.9495 5.0552 -0.2707 0.3089 -0.9117
-5.5999 5.3686 -6.2770 -0.5621 -0.4776 0.6752
4.1632 -8.1490 9.2173 0.6963 0.5943 -0.4024
5.5946 -5.3829 6.2924 0.5629 0.4782 -0.6741
-1.4458 2.3416 22.2424 -0.3755 0.8992 0.2245
1.3989 3.8492 20.8634 -0.3740 0.9010 -0.2198
5.2175 4.6032 10.2126 -0.2188 0.5357 -0.8156
-0.9020 -3.6320 -21.4241 0.3798 -0.9141 0.1422

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            202853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.555
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00 101.00   0.50    0.05    --  107.79 -77.00-180.00  116
  2  ω     34.00  65.00   0.50    0.05    --  107.79 -57.00 -60.00   62
  3  ω     22.00  69.00   0.50    0.05    --   94.86 -57.00 120.00   94
  4  ω     34.00  63.00   0.50    0.05    --  107.79 -57.00 -30.00   58
  5  ω     20.00  46.00   0.50    0.05    --   94.86 -38.00-150.00   52
  6  ω     20.00  46.00   0.50    0.05    --   94.86 -38.00-180.00   52
  7  ω     94.00 150.00   0.50    0.05    --   94.86 104.00-121.00  112
  8  ω    100.00 151.00   0.50    0.05    --  107.79 104.00-121.00  102
  9  ω     19.00  46.00   0.50    0.05    --   94.86 -38.00 -60.00   54
 10  ω    -23.00  26.00   0.50    0.05    --   52.11 -19.00 -90.00   98
 11  ω     20.00  45.00   0.50    0.05    --   94.86 -38.00  30.00   50
 12  ω     19.00  45.00   0.50    0.05    --   94.86 -38.00 150.00   52
 13  ω     23.00  48.00   0.50    0.05    --   52.11-104.00 137.00   50
 14  ω     49.00  74.00   0.50    0.05    --  107.79-104.00 137.00   50
 15  ω     55.00 107.00   0.50    0.05    --   94.86-104.00 137.00  104
 16  ω    -99.00 -66.00   0.50    0.05    --  -87.61 -77.00-150.00   66
 17  ω   -147.00-113.00   0.50    0.05    --  -87.61 -77.00-150.00   68
 18  ω   -122.00 -96.00   0.50    0.05    --  -87.61-104.00 137.00   52
 19  ω    -36.00  -4.00   0.50    0.05    --  -53.61 104.00-121.00   64
 20  ω   -106.00 -20.00   0.50    0.05    --  -87.61 104.00-121.00  172
 21  ω    -40.00 -14.00   0.50    0.05    --  -87.61  38.00 -30.00   52
 22  ω    -37.00 -12.00   0.50    0.05    --  -87.61  38.00  90.00   50
 23  ω    -21.00  13.00   0.50    0.05    --  -53.61  19.00 -30.00   68
 24  ω    -17.00  19.00   0.50    0.05    --  -53.61  19.00-120.00   72
 25  ω    -19.00  15.00   0.50    0.05    --  -53.61  19.00-180.00   68
 26  ω    -40.00 -11.00   0.50    0.05    --  -87.61  38.00-180.00   58
 27  ω     40.00 126.00   0.50    0.10    --   52.36  38.00 150.00  172
 28  ω    -23.00  16.00   0.50    0.10    --  -53.86  19.00-150.00   78
 29  ω    -15.00  12.00   0.50    0.10    --  -53.86  19.00 -90.00   54
 30  ω   -151.00-126.00   0.50    0.40    --  -84.00 -67.00 -62.78   50
 31  ω    -95.00 -70.00   0.50    0.40    --  -84.00 -67.00 -62.78   50
 32  ω   -164.00 -75.00   0.50    0.40    --  -87.61 -38.00  30.00  178
 33  ω    -40.00 -13.00   0.50    0.40    --  -87.61  38.00-120.00   54
 34  ω   -148.00 -99.00   0.50    0.40    --  -87.61 -99.00  30.00   98
 35  ω    -97.00 -71.00   0.50    0.40    --  -92.00 -73.00-175.59   52
 36  ω    119.00 153.00   0.50    0.40    --   94.86  38.00  60.00   68
 37  ω     81.00 106.00   0.50    0.40    --   94.86 -99.00-120.00   50
 38  ω     76.00 102.00   0.50    0.40    --   94.86 -77.00 120.00   52
 39  ω     31.00  57.00   0.50    0.40    --   94.86 -77.00 120.00   52
 40  ω     72.00 115.00   0.50    0.40    --   94.86  77.00-180.00   86
 41  ω     23.00  66.00   0.50    0.40    --   94.86 -57.00  30.00   86
 42  ω   -103.00 -76.00   0.50    0.40    --  -96.00 -73.00 176.86   54
 43  ω   -164.00-139.00   0.50    0.40    --  -96.00 -73.00 176.86   50
 44  ω     69.00 109.00   0.50    0.40    --  101.32-115.00 -45.80   80
 45  ω     42.00  68.00   0.50    0.40    --  101.32-115.00 -45.80   52
 46  ω     40.00  66.00   0.50    0.40    --  107.79 -57.00 -90.00   52
 47  ω     34.00  59.00   0.50    0.40    --  107.79 -57.00  60.00   50
 48  ω     50.00 104.00   0.50    0.40    --  107.79 -99.00  60.00  108
 49  ω      7.00  34.00   0.50    0.10    --   40.00  94.00 -54.10   54
 50  ω      7.00  34.00   0.50    0.10    --   40.00  94.00-122.40   54
 51  ω     17.00  43.00   0.50    0.10    --   48.00  90.00 -18.21   52
 52  ω     17.00  43.00   0.50    0.10    --   48.00  90.00 125.58   52
 53  ω     17.00  43.00   0.50    0.10    --   48.00  90.00  83.28   52
 54  ω     45.00 135.00   0.50    0.10    --   68.00  77.00  -8.94  180
 55  ω   -135.00 -45.00   0.50    0.10    --  -68.00 -76.00-114.00  180
 56  ω     47.00 136.00   0.50    0.10    --   68.00  74.00  94.47  178
 57  ω   -148.00 -59.00   0.50    0.40    --  -76.00 -62.00-168.48  178
 58  ω   -145.00 -56.00   0.50    0.40    --  -76.00 -72.00  47.61  178
 59  ω   -147.00 -58.00   0.50    0.40    --  -76.00 -64.00 154.85  178
 60  ω   -143.00 -53.00   0.50    0.40    --  -76.00 -76.00  22.87  180
 61  ω   -147.00 -58.00   0.50    0.40    --  -76.00 -66.00 -75.78  178
 62  ω   -148.00 -59.00   0.50    0.40    --  -80.00 -74.00 -38.05  178
 63  ω   -147.00 -58.00   0.50    0.40    --  -80.00 -75.00 136.08  178
 64  ω   -154.00 -66.00   0.50    0.40    --  -84.00 -67.00  82.48  176
 65  ω   -155.00 -66.00   0.50    0.40    --  -84.00 -64.00  28.58  178
 66  ω   -150.00 -61.00   0.50    0.40    --  -84.00 -77.00 116.54  178
 67  ω   -158.00 -68.00   0.50    0.40    --  -84.00 -56.00-114.12  180
 68  ω   -155.00 -66.00   0.50    0.40    --  -84.00 -65.00 -10.46  178
 69  ω   -156.00 -67.00   0.50    0.40    --  -84.00 -62.00-143.19  178
 70  ω   -164.00 -75.00   0.50    0.40    --  -87.61 -38.00 -60.00  178
 71  ω     29.00 106.00   0.50    0.40    --   94.86 -99.00  30.00  154
 72  ω     72.00 161.00   0.50    0.40    --   94.86  77.00 120.00  178
 73  ω     19.00  46.00   0.50    0.40    --   94.86 -38.00   0.00   54
 74  ω     34.00  69.00   0.50    0.40    --  107.79 -57.00  60.00   70
 75  ω     42.00 106.00   0.50    0.40    --  107.79 -99.00 -30.00  128
 76  ω   -144.00-119.00   0.50    0.40    --  -87.61-104.00 137.00   50
 77  ω     40.00  66.00   0.50    0.10    --   52.36  57.00  90.00   52
 78  ω    -42.00 -16.00   0.50    0.10    --    4.00 118.00  84.52   52
 79  ω    -46.00 -21.00   0.50    0.10    --    4.00 124.00 -22.93   50
 80  ω    -34.00  -8.00   0.50    0.10    --   12.00 118.00 -84.57   52
 81  ω    -59.00 -32.00   0.50    0.10    --   16.00 163.00  88.04   54
 82  ω     -6.00  19.00   0.50    0.10    --   28.00  95.00-154.02   50
 83  ω    -62.00 -22.00   0.50    0.10    --  -53.86  57.00  60.00   80
 84  ω    -57.00 -31.00   0.50    0.10    --  -53.86 -77.00 -90.00   52
 85  ω     33.00  59.00   0.50    0.10    --   56.00  77.00  80.80   52
 86  ω     33.00  70.00   0.50    0.10    --   56.00  77.00-141.89   74
 87  ω     33.00  59.00   0.50    0.10    --   56.00  77.00 142.65   52
 88  ω     37.00  63.00   0.50    0.10    --   60.00  77.00  94.90   52
 89  ω     37.00  62.00   0.50    0.10    --   60.00  77.00-103.73   50
 90  ω     37.00  63.00   0.50    0.10    --   60.00  77.00 -76.22   52
 91  ω     37.00  63.00   0.50    0.10    --   60.00  77.00-174.63   52
 92  ω     38.00  64.00   0.50    0.10    --   60.00  77.00  16.64   52
 93  ω     44.00  69.00   0.50    0.10    --   64.00  73.00  -7.47   50
 94  ω     41.00  67.00   0.50    0.10    --   64.00  77.00  30.10   52
 95  ω     45.00  71.00   0.50    0.10    --   68.00  77.00 153.90   52
 96  ω   -115.00 -65.00   0.50    0.40    --  -84.00 -70.00 118.49  100
 97  ω    -87.00 -61.00   0.50    0.40    --  -84.00 -77.00 -83.27   52
 98  ω    -86.00 -61.00   0.50    0.40    --  -84.00 -77.00  58.14   50
 99  ω    -88.00 -63.00   0.50    0.40    --  -84.00 -73.00-176.18   50
100  ω   -134.00-108.00   0.50    0.40    --  -84.00 -73.00-176.18   52
101  ω   -120.00 -94.00   0.50    0.40    --  -87.61 -77.00 -90.00   52
102  ω   -136.00-110.00   0.50    0.40    --  -87.61 -77.00 -30.00   52
103  ω    -90.00 -65.00   0.50    0.40    --  -87.61 -77.00  90.00   50
104  ω   -114.00 -65.00   0.50    0.40    --  -87.61 -77.00  30.00   98
105  ω    -92.00 -66.00   0.50    0.40    --  -87.61 -77.00   0.00   52
106  ω    -91.00 -65.00   0.50    0.40    --  -87.61 -77.00 -30.00   52
107  ω    -90.00 -65.00   0.50    0.40    --  -87.61 -77.00 -90.00   50
108  ω    -99.00 -65.00   0.50    0.40    --  -87.61 -77.00 -60.00   68
109  ω    -95.00 -70.00   0.50    0.40    --  -88.00 -68.00-118.23   50
110  ω   -141.00-115.00   0.50    0.40    --  -88.00 -68.00-118.23   52
111  ω    -99.00 -69.00   0.50    0.40    --  -92.00 -76.00 165.13   60
112  ω   -148.00-122.00   0.50    0.40    --  -92.00 -76.00 165.13   52
113  ω    -49.00 -10.00   0.50    0.10    --    0.00 121.00 -78.20   78
114  ω    -51.00 -16.00   0.50    0.10    --    4.00 130.00  85.88   70
115  ω    -59.00 -32.00   0.50    0.10    --   16.00 163.00  88.04   54
116  ω     -6.00  31.00   0.50    0.10    --   28.00  95.00-154.02   74
117  ω     30.00 119.00   0.50    0.10    --   52.36  77.00  60.00  178
118  ω    -63.00  20.00   0.50    0.10    --  -53.86  57.00  60.00  166
119  ω     34.00 123.00   0.50    0.10    --   56.00  76.00   7.65  178
120  ω     33.00 123.00   0.50    0.10    --   56.00  77.00-118.34  180
121  ω     34.00 123.00   0.50    0.10    --   56.00  76.00-130.58  178
122  ω     33.00 123.00   0.50    0.10    --   56.00  77.00 -15.66  180
123  ω     40.00 128.00   0.50    0.10    --   60.00  73.00 128.59  176
124  ω     37.00 127.00   0.50    0.10    --   60.00  77.00  41.47  180
125  ω     38.00 127.00   0.50    0.10    --   60.00  76.00 -98.00  178
126  ω     42.00 131.00   0.50    0.10    --   64.00  76.00 173.25  178
127  ω     41.00 131.00   0.50    0.10    --   64.00  77.00 159.10  180
128  ω     45.00 135.00   0.50    0.10    --   68.00  77.00  57.87  180
129  ω     46.00 135.00   0.50    0.10    --   68.00  76.00  80.95  178
130  ω     46.00 135.00   0.50    0.10    --   68.00  76.00  30.35  178
131  ω   -142.00 -54.00   0.50    0.10    --  -72.00 -68.00  71.00  176
132  ω     54.00 143.00   0.50    0.10    --   72.00  66.00-168.79  178
133  ω     49.00 139.00   0.50    0.10    --   72.00  77.00 -73.94  180
134  ω   -142.00 -53.00   0.50    0.10    --  -72.00 -69.00 -65.17  178
135  ω   -151.00 -61.00   0.50    0.40    --  -84.00 -76.00  68.79  180
136  ω   -155.00 -66.00   0.50    0.40    --  -84.00 -65.00-118.51  178
137  ω   -154.00 -65.00   0.50    0.40    --  -87.61 -77.00  30.00  178
138  ω   -161.00 -72.00   0.50    0.40    --  -87.61 -57.00 -90.00  178
139  ω   -155.00 -65.00   0.50    0.40    --  -88.00 -76.00 -83.15  180
140  ω   -156.00 -67.00   0.50    0.40    --  -88.00 -73.00-147.78  178
141  ω   -157.00 -69.00   0.50    0.40    --  -88.00 -70.00-168.53  176
142  ω   -154.00 -91.00   0.50    0.40    --  -88.00 -77.00 113.47  126
143  ω   -159.00 -69.00   0.50    0.40    --  -92.00 -76.00  55.21  180
144  ω     19.00  46.00   0.50    0.40    --   94.86 -38.00 -90.00   54
145  ω   -165.00 -77.00   0.50    0.40    --  -96.00 -70.00 145.16  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0366716000
_diffrn_orient_matrix_UB_12      -0.0742701000
_diffrn_orient_matrix_UB_13      -0.0066813000
_diffrn_orient_matrix_UB_21      0.0270101000
_diffrn_orient_matrix_UB_22      -0.0102032000
_diffrn_orient_matrix_UB_23      0.0432580000
_diffrn_orient_matrix_UB_31      -0.1437472000
_diffrn_orient_matrix_UB_32      -0.0207419000
_diffrn_orient_matrix_UB_33      0.0029307000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          
"The original data was in the wrong spacegroup 'C2'. Using Platon, the right space group was found to be C2/c which is the space group we are reporting."
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7379
_reflns_number_total             7477
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.193
_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)+(0.0019P)²+263.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          N/A
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups
2. Restrained distances
 C28-C22
 1.51 with sigma of 0.02
 C22-C23 = C22-C27 = C24-C25
 1.39 with sigma of 0.02
 C23-C24 = C25-C26 = C26-C27
 1.38 with sigma of 0.02
 C22-C24
 2.42 with sigma of 0.04
 C23-C25
 2.39 with sigma of 0.04
 C22-C26
 2.41 with sigma of 0.04
 C24-C26 = C25-C27
 2.4 with sigma of 0.04
 C28-C23 = C28-C27
 2.52 with sigma of 0.04
 C22-C23 \\sim C23-C24 \\sim C24-C25 \\sim C25-C26 \\sim C26-C27 \\sim C27-C22
 with sigma of 0.02
 C22-C26 \\sim C22-C24 \\sim C27-C25 \\sim C23-C27 \\sim C24-C26 \\sim C23-C25
 with sigma of 0.04
 C28-C27 \\sim C28-C23
 with sigma of 0.04
3. Restrained planarity
 C22, C23, C24, C25, C26, C27, C28
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H1C(0.5) H1D(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5)
 C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5)
7.a Free rotating group:
 N1(H1C,H1D)
7.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B), C20(H20A,H20B), C1(H1A,H1B),
 C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B)
7.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
7.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.6505(6) 1.0699(3) 0.78173(15) 0.0295(13) Uani 1 1 d . . . . .
Cr1 Cr -0.500000 1.08020(10) 0.750000 0.0271(4) Uani 1 2 d S T P . .
O2 O -0.8164(7) 0.9981(3) 0.78842(18) 0.0405(16) Uani 1 1 d . . . . .
O3 O -0.5949(5) 1.0117(3) 0.71825(15) 0.0244(11) Uani 1 1 d . . . . .
O4 O -0.7723(5) 0.9461(3) 0.71719(16) 0.0306(13) Uani 1 1 d . . . . .
O5 O -0.5784(8) 1.1556(3) 0.71896(17) 0.0437(17) Uani 1 1 d . . . . .
O6 O -0.5851(9) 1.2686(3) 0.7173(2) 0.057(2) Uani 1 1 d . . . . .
C29 C -0.6983(7) 0.9891(4) 0.7322(2) 0.0234(16) Uani 1 1 d . . . . .
C30 C -0.7274(8) 1.0209(4) 0.7712(2) 0.0265(17) Uani 1 1 d . . . . .
C31 C -0.5476(12) 1.2146(5) 0.7314(3) 0.046(3) Uani 1 1 d . . . . .
S9 S -0.51359(17) 0.92558(10) 0.60601(5) 0.0223(4) Uani 1 1 d . . . . .
S10 S -0.23313(18) 0.83924(10) 0.63386(5) 0.0250(4) Uani 1 1 d . . . . .
S11 S -0.14163(16) 0.88312(10) 0.56011(5) 0.0204(4) Uani 1 1 d . . . . .
C11 C -0.4219(9) 0.9352(5) 0.6520(2) 0.0325(19) Uani 1 1 d . . . . .
H11A H -0.358599 0.972626 0.650382 0.039 Uiso 1 1 calc R U . . .
H11B H -0.483340 0.947780 0.671203 0.039 Uiso 1 1 calc R U . . .
C12 C -0.3498(8) 0.8737(5) 0.6652(2) 0.034(2) Uani 1 1 d . . . . .
H12A H -0.414811 0.838071 0.669625 0.041 Uiso 1 1 calc R U . . .
H12B H -0.302204 0.883819 0.690027 0.041 Uiso 1 1 calc R U . . .
S12 S -0.38160(16) 0.95793(9) 0.53572(5) 0.0187(3) Uani 1 1 d . . . . .
S13 S -0.26240(16) 0.98960(10) 0.45503(5) 0.0196(4) Uani 1 1 d . . . . .
C13 C -0.2690(7) 0.8816(4) 0.5907(2) 0.0217(15) Uani 1 1 d . . . . .
S14 S -0.02529(16) 0.91262(10) 0.47973(5) 0.0206(4) Uani 1 1 d . . . . .
C14 C -0.3797(7) 0.9157(4) 0.57924(19) 0.0184(14) Uani 1 1 d . . . . .
S15 S 0.10431(18) 0.93114(11) 0.40895(5) 0.0269(4) Uani 1 1 d . . . . .
C15 C -0.2293(7) 0.9288(4) 0.5240(2) 0.0210(15) Uani 1 1 d . . . . .
S16 S -0.18143(17) 1.02035(10) 0.37791(5) 0.0239(4) Uani 1 1 d . . . . .
C16 C -0.1797(7) 0.9418(4) 0.4903(2) 0.0174(14) Uani 1 1 d . . . . .
C17 C -0.1420(7) 0.9826(4) 0.4222(2) 0.0199(14) Uani 1 1 d . . . . .
C18 C -0.0328(7) 0.9473(4) 0.4341(2) 0.0178(14) Uani 1 1 d . . . . .
C19 C 0.0378(9) 0.9485(5) 0.3604(2) 0.037(2) Uani 1 1 d . . . . .
H19A H 0.109943 0.946731 0.343277 0.044 Uiso 1 1 calc R U . . .
H19B H -0.025601 0.912613 0.352406 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0283(9) 1.0150(5) 0.3560(2) 0.037(2) Uani 1 1 d . . . . .
H20A H -0.044599 1.024799 0.328447 0.044 Uiso 1 1 calc R U . . .
H20B H 0.031474 1.050249 0.367087 0.044 Uiso 1 1 calc R U . . .
C1 C -0.8274(9) 0.8019(5) 0.6677(2) 0.039(2) Uani 1 1 d . . . . .
H1A H -0.764666 0.839826 0.670793 0.046 Uiso 1 1 calc R U . . .
H1B H -0.894175 0.808118 0.686261 0.046 Uiso 1 1 calc R U . . .
S1 S -0.90641(18) 0.80402(10) 0.62017(5) 0.0253(4) Uani 1 1 d . . . . .
S2 S -0.6084(2) 0.72583(12) 0.65088(5) 0.0309(5) Uani 1 1 d . . . . .
C2 C -0.7552(9) 0.7361(6) 0.6762(2) 0.042(2) Uani 1 1 d . . . . .
H2A H -0.815356 0.698070 0.669474 0.050 Uiso 1 1 calc R U . . .
H2B H -0.730810 0.733584 0.703873 0.050 Uiso 1 1 calc R U . . .
C3 C -0.6578(7) 0.7592(4) 0.6061(2) 0.0238(16) Uani 1 1 d . . . . .
S3 S -0.53724(16) 0.75327(10) 0.57357(5) 0.0207(4) Uani 1 1 d . . . . .
C4 C -0.7701(7) 0.7904(4) 0.5940(2) 0.0202(14) Uani 1 1 d . . . . .
S4 S -0.77935(16) 0.82531(10) 0.54862(5) 0.0196(4) Uani 1 1 d . . . . .
C5 C -0.6255(7) 0.7988(4) 0.5374(2) 0.0201(14) Uani 1 1 d . . . . .
S5 S -0.42191(16) 0.78706(10) 0.49198(5) 0.0203(4) Uani 1 1 d . . . . .
C6 C -0.5755(7) 0.8127(4) 0.5037(2) 0.0192(14) Uani 1 1 d . . . . .
S6 S -0.66783(16) 0.85716(9) 0.46821(5) 0.0193(4) Uani 1 1 d . . . . .
C7 C -0.5501(7) 0.8539(4) 0.4350(2) 0.0198(14) Uani 1 1 d . . . . .
S7 S -0.29734(17) 0.80944(10) 0.42078(5) 0.0230(4) Uani 1 1 d . . . . .
C8 C -0.4361(6) 0.8217(4) 0.4461(2) 0.0167(13) Uani 1 1 d . . . . .
S8 S -0.59505(17) 0.89066(10) 0.39099(5) 0.0236(4) Uani 1 1 d . . . . .
C9 C -0.3587(7) 0.8322(4) 0.3728(2) 0.0220(15) Uani 1 1 d . . . . .
H9A H -0.283534 0.837222 0.356939 0.026 Uiso 1 1 calc R U . . .
H9B H -0.413923 0.794860 0.361954 0.026 Uiso 1 1 calc R U . . .
C10 C -0.4381(7) 0.8969(4) 0.3706(2) 0.0198(14) Uani 1 1 d . . . . .
H10A H -0.453320 0.910323 0.343508 0.024 Uiso 1 1 calc R U . . .
H10B H -0.386255 0.933153 0.383912 0.024 Uiso 1 1 calc R U . . .
N1 N -1.000000 0.8990(6) 0.750000 0.053(4) Uani 1 2 d GS T P . .
H1C H -0.936125 0.904169 0.735339 0.080 Uiso 0.5 1 d G U P . .
H1D H -0.963968 0.879668 0.770350 0.080 Uiso 0.5 1 d G U P . .
C22 C -0.4780(13) 0.7614(6) 0.7487(7) 0.031(4) Uani 0.5 1 d D U P A -1
C23 C -0.5716(13) 0.7227(7) 0.7656(5) 0.032(4) Uani 0.5 1 d D U P A -1
H23 H -0.636878 0.744237 0.779030 0.039 Uiso 0.5 1 calc R U P A -1
C24 C -0.5694(13) 0.6529(7) 0.7627(5) 0.035(4) Uani 0.5 1 d D U P A -1
H24 H -0.632846 0.626503 0.774262 0.042 Uiso 0.5 1 calc R U P A -1
C25 C -0.4737(13) 0.6217(8) 0.7428(5) 0.039(4) Uani 0.5 1 d D U P A -1
H25 H -0.472363 0.573886 0.740683 0.046 Uiso 0.5 1 calc R U P A -1
C26 C -0.3803(15) 0.6599(7) 0.7260(5) 0.040(4) Uani 0.5 1 d D U P A -1
H26 H -0.313998 0.638288 0.713012 0.048 Uiso 0.5 1 calc R U P A -1
C27 C -0.3841(14) 0.7295(7) 0.7284(6) 0.031(4) Uani 0.5 1 d D U P A -1
H27 H -0.322161 0.755758 0.716059 0.037 Uiso 0.5 1 calc R U P A -1
C28 C -0.480(3) 0.8377(7) 0.7512(13) 0.039(6) Uani 0.5 1 d D U P A -1
H28A H -0.561604 0.854820 0.738300 0.058 Uiso 0.5 1 calc R U P A -1
H28B H -0.405260 0.856260 0.738907 0.058 Uiso 0.5 1 calc R U P A -1
H28C H -0.474817 0.851429 0.777990 0.058 Uiso 0.5 1 calc R U P A -1


_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
O1 Cr1 1.982(6) . ?
O1 C30 1.287(11) . ?
Cr1 O3 1.968(6) . ?
Cr1 O3 1.968(6) 2_456 ?
Cr1 O5 1.984(7) 2_456 ?
Cr1 O5 1.984(7) . ?
O2 C30 1.221(10) . ?
O3 C29 1.282(9) . ?
O4 C29 1.233(10) . ?
O5 C31 1.279(12) . ?
O6 C31 1.228(12) . ?
C29 C30 1.559(10) . ?
C31 C31 1.57(2) 2_456 ?
S9 C11 1.821(8) . ?
S9 C14 1.733(7) . ?
S10 C12 1.819(8) . ?
S10 C13 1.751(8) . ?
S11 C13 1.753(7) . ?
S11 C15 1.750(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.480(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
S12 C14 1.745(7) . ?
S12 C15 1.742(7) . ?
S13 C16 1.731(7) . ?
S13 C17 1.759(7) . ?
C13 C14 1.355(10) . ?
S14 C16 1.750(7) . ?
S14 C18 1.746(7) . ?
S15 C18 1.745(7) . ?
S15 C19 1.824(9) . ?
C15 C16 1.354(10) . ?
S16 C17 1.749(7) . ?
S16 C20 1.804(9) . ?
C17 C18 1.358(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.483(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 S1 1.803(9) . ?
C1 C2 1.517(15) . ?
S1 C4 1.750(8) . ?
S2 C2 1.817(9) . ?
S2 C3 1.751(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 S3 1.750(7) . ?
C3 C4 1.346(11) . ?
S3 C5 1.755(8) . ?
C4 S4 1.739(7) . ?
S4 C5 1.735(7) . ?
C5 C6 1.355(10) . ?
S5 C6 1.733(7) . ?
S5 C8 1.751(7) . ?
C6 S6 1.749(8) . ?
S6 C7 1.744(7) . ?
C7 C8 1.361(10) . ?
C7 S8 1.743(7) . ?
S7 C8 1.753(7) . ?
S7 C9 1.814(8) . ?
S8 C10 1.815(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 H1C 0.8698 . ?
N1 H1C 0.87(6) 2_356 ?
N1 H1D 0.9(2) 2_356 ?
N1 H1D 0.8700 . ?
C22 C23 1.395(11) . ?
C22 C27 1.393(11) . ?
C22 C28 1.514(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(11) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O1 Cr1 113.5(5) . . ?
O1 Cr1 O1 168.2(3) . 2_456 ?
O1 Cr1 O5 95.1(3) 2_456 2_456 ?
O1 Cr1 O5 95.1(3) . . ?
O1 Cr1 O5 93.8(3) . 2_456 ?
O1 Cr1 O5 93.8(3) 2_456 . ?
O3 Cr1 O1 88.9(2) . 2_456 ?
O3 Cr1 O1 83.0(2) 2_456 2_456 ?
O3 Cr1 O1 83.0(2) . . ?
O3 Cr1 O1 88.9(2) 2_456 . ?
O3 Cr1 O3 92.8(3) . 2_456 ?
O3 Cr1 O5 92.5(3) . . ?
O3 Cr1 O5 173.7(3) 2_456 . ?
O3 Cr1 O5 92.5(3) 2_456 2_456 ?
O3 Cr1 O5 173.7(3) . 2_456 ?
O5 Cr1 O5 82.4(4) 2_456 . ?
C29 O3 Cr1 114.2(5) . . ?
C31 O5 Cr1 114.8(7) . . ?
O3 C29 C30 114.5(7) . . ?
O4 C29 O3 125.1(7) . . ?
O4 C29 C30 120.4(7) . . ?
O1 C30 C29 114.0(6) . . ?
O2 C30 O1 126.8(8) . . ?
O2 C30 C29 119.2(8) . . ?
O5 C31 C31 114.0(6) . 2_456 ?
O6 C31 O5 126.6(11) . . ?
O6 C31 C31 119.4(7) . 2_456 ?
C14 S9 C11 96.9(4) . . ?
C13 S10 C12 104.1(4) . . ?
C15 S11 C13 95.2(4) . . ?
S9 C11 H11A 108.8 . . ?
S9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 S9 113.9(6) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
S10 C12 H12A 108.1 . . ?
S10 C12 H12B 108.1 . . ?
C11 C12 S10 117.0(6) . . ?
C11 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C15 S12 C14 95.6(3) . . ?
C16 S13 C17 95.7(3) . . ?
S10 C13 S11 115.2(4) . . ?
C14 C13 S10 127.8(6) . . ?
C14 C13 S11 117.0(6) . . ?
C18 S14 C16 95.0(3) . . ?
S9 C14 S12 117.8(4) . . ?
C13 C14 S9 125.0(6) . . ?
C13 C14 S12 117.0(5) . . ?
C18 S15 C19 100.5(4) . . ?
S12 C15 S11 114.8(4) . . ?
C16 C15 S11 122.0(6) . . ?
C16 C15 S12 123.1(6) . . ?
C17 S16 C20 102.0(4) . . ?
S13 C16 S14 115.5(4) . . ?
C15 C16 S13 122.6(5) . . ?
C15 C16 S14 121.9(6) . . ?
S16 C17 S13 115.3(4) . . ?
C18 C17 S13 116.1(5) . . ?
C18 C17 S16 128.6(5) . . ?
S15 C18 S14 114.4(4) . . ?
C17 C18 S14 117.7(5) . . ?
C17 C18 S15 127.9(6) . . ?
S15 C19 H19A 108.8 . . ?
S15 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 S15 113.7(7) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S16 C20 H20A 108.7 . . ?
S16 C20 H20B 108.7 . . ?
C19 C20 S16 114.3(7) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
H1A C1 H1B 107.8 . . ?
S1 C1 H1A 109.1 . . ?
S1 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 S1 112.4(6) . . ?
C4 S1 C1 99.5(4) . . ?
C3 S2 C2 101.9(4) . . ?
C1 C2 S2 114.1(6) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
S2 C2 H2A 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
S2 C3 S3 113.2(4) . . ?
C4 C3 S2 129.7(6) . . ?
C4 C3 S3 117.0(6) . . ?
C3 S3 C5 95.2(4) . . ?
C3 C4 S1 127.0(6) . . ?
C3 C4 S4 117.2(6) . . ?
S4 C4 S1 115.6(4) . . ?
C5 S4 C4 95.9(4) . . ?
S4 C5 S3 114.7(4) . . ?
C6 C5 S3 122.1(6) . . ?
C6 C5 S4 123.2(6) . . ?
C6 S5 C8 95.3(3) . . ?
C5 C6 S5 124.1(6) . . ?
C5 C6 S6 120.6(6) . . ?
S5 C6 S6 115.3(4) . . ?
C7 S6 C6 95.6(3) . . ?
C8 C7 S6 116.4(5) . . ?
C8 C7 S8 128.0(6) . . ?
S8 C7 S6 115.6(4) . . ?
C8 S7 C9 101.7(3) . . ?
S5 C8 S7 113.7(4) . . ?
C7 C8 S5 117.3(5) . . ?
C7 C8 S7 129.0(6) . . ?
C7 S8 C10 101.5(3) . . ?
S7 C9 H9A 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 S7 113.9(5) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S8 C10 H10A 108.7 . . ?
S8 C10 H10B 108.7 . . ?
C9 C10 S8 114.1(5) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
H1C N1 H1C 166.5 . 2_356 ?
H1C N1 H1D 104.5 2_356 2_356 ?
H1C N1 H1D 81.6 . 2_356 ?
H1C N1 H1D 104.5 . . ?
H1D N1 H1C 81.6 . 2_356 ?
H1D N1 H1D 127.7 . 2_356 ?
C23 C22 C28 120.6(13) . . ?
C27 C22 C23 119.6(11) . . ?
C27 C22 C28 119.7(13) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(11) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(12) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(11) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(11) . . ?
C26 C27 H27 119.8 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C30 O2 169.6(7) . . . . ?
Cr1 O1 C30 C29 -9.8(8) . . . . ?
Cr1 O3 C29 O4 180.0(6) . . . . ?
Cr1 O3 C29 C30 0.4(8) . . . . ?
Cr1 O5 C31 O6 -179.1(8) . . . . ?
Cr1 O5 C31 C31 0.6(13) . . . 2_456 ?
O3 C29 C30 O1 6.4(10) . . . . ?
O3 C29 C30 O2 -173.1(7) . . . . ?
O4 C29 C30 O1 -173.2(7) . . . . ?
O4 C29 C30 O2 7.4(12) . . . . ?
S9 C11 C12 S10 57.0(9) . . . . ?
S10 C13 C14 S9 0.5(11) . . . . ?
S10 C13 C14 S12 175.5(5) . . . . ?
S11 C13 C14 S9 -175.7(4) . . . . ?
S11 C13 C14 S12 -0.7(8) . . . . ?
S11 C15 C16 S13 -177.5(4) . . . . ?
S11 C15 C16 S14 1.3(10) . . . . ?
C11 S9 C14 S12 -137.5(5) . . . . ?
C11 S9 C14 C13 37.5(8) . . . . ?
C12 S10 C13 S11 158.3(5) . . . . ?
C12 S10 C13 C14 -18.0(8) . . . . ?
S12 C15 C16 S13 0.4(10) . . . . ?
S12 C15 C16 S14 179.1(4) . . . . ?
S13 C17 C18 S14 0.7(8) . . . . ?
S13 C17 C18 S15 -179.8(4) . . . . ?
C13 S10 C12 C11 -12.9(8) . . . . ?
C13 S11 C15 S12 6.6(5) . . . . ?
C13 S11 C15 C16 -175.4(7) . . . . ?
C14 S9 C11 C12 -66.1(7) . . . . ?
C14 S12 C15 S11 -6.9(5) . . . . ?
C14 S12 C15 C16 175.1(7) . . . . ?
S15 C19 C20 S16 -70.3(9) . . . . ?
C15 S11 C13 S10 179.8(5) . . . . ?
C15 S11 C13 C14 -3.5(7) . . . . ?
C15 S12 C14 S9 180.0(5) . . . . ?
C15 S12 C14 C13 4.6(7) . . . . ?
S16 C17 C18 S14 -177.4(5) . . . . ?
S16 C17 C18 S15 2.2(11) . . . . ?
C16 S13 C17 S16 176.7(4) . . . . ?
C16 S13 C17 C18 -1.5(7) . . . . ?
C16 S14 C18 S15 -179.0(4) . . . . ?
C16 S14 C18 C17 0.6(7) . . . . ?
C17 S13 C16 S14 1.9(5) . . . . ?
C17 S13 C16 C15 -179.3(7) . . . . ?
C17 S16 C20 C19 44.8(8) . . . . ?
C18 S14 C16 S13 -1.6(5) . . . . ?
C18 S14 C16 C15 179.5(7) . . . . ?
C18 S15 C19 C20 51.5(8) . . . . ?
C19 S15 C18 S14 161.6(5) . . . . ?
C19 S15 C18 C17 -17.9(8) . . . . ?
C20 S16 C17 S13 171.0(5) . . . . ?
C20 S16 C17 C18 -11.0(9) . . . . ?
C1 S1 C4 C3 24.8(8) . . . . ?
C1 S1 C4 S4 -151.5(5) . . . . ?
S1 C1 C2 S2 70.7(8) . . . . ?
S1 C4 S4 C5 178.9(4) . . . . ?
S2 C3 S3 C5 -174.6(5) . . . . ?
S2 C3 C4 S1 -2.8(12) . . . . ?
S2 C3 C4 S4 173.4(5) . . . . ?
C2 C1 S1 C4 -57.7(7) . . . . ?
C2 S2 C3 S3 -177.4(5) . . . . ?
C2 S2 C3 C4 5.7(9) . . . . ?
C3 S2 C2 C1 -39.4(7) . . . . ?
C3 S3 C5 S4 -1.1(5) . . . . ?
C3 S3 C5 C6 177.9(7) . . . . ?
C3 C4 S4 C5 2.3(7) . . . . ?
S3 C3 C4 S1 -179.7(5) . . . . ?
S3 C3 C4 S4 -3.5(9) . . . . ?
S3 C5 C6 S5 0.7(10) . . . . ?
S3 C5 C6 S6 179.1(4) . . . . ?
C4 C3 S3 C5 2.7(7) . . . . ?
C4 S4 C5 S3 -0.3(5) . . . . ?
C4 S4 C5 C6 -179.3(7) . . . . ?
S4 C5 C6 S5 179.7(4) . . . . ?
S4 C5 C6 S6 -2.0(10) . . . . ?
C5 C6 S6 C7 -178.4(7) . . . . ?
S5 C6 S6 C7 0.1(5) . . . . ?
C6 S5 C8 C7 -0.4(7) . . . . ?
C6 S5 C8 S7 179.6(4) . . . . ?
C6 S6 C7 C8 -0.4(7) . . . . ?
C6 S6 C7 S8 178.1(4) . . . . ?
S6 C7 C8 S5 0.6(8) . . . . ?
S6 C7 C8 S7 -179.4(4) . . . . ?
S6 C7 S8 C10 165.5(4) . . . . ?
C7 S8 C10 C9 49.1(6) . . . . ?
S7 C9 C10 S8 -69.1(7) . . . . ?
C8 S5 C6 C5 178.6(7) . . . . ?
C8 S5 C6 S6 0.1(5) . . . . ?
C8 C7 S8 C10 -16.1(8) . . . . ?
C8 S7 C9 C10 45.7(6) . . . . ?
S8 C7 C8 S5 -177.7(5) . . . . ?
S8 C7 C8 S7 2.2(11) . . . . ?
C9 S7 C8 S5 166.9(4) . . . . ?
C9 S7 C8 C7 -13.0(8) . . . . ?
C22 C23 C24 C25 -0.2(16) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C22 2(3) . . . . ?
C27 C22 C23 C24 1.2(17) . . . . ?
C28 C22 C23 C24 179.3(19) . . . . ?
C28 C22 C27 C26 180(2) . . . . ?

_olex2_date_sample_completion    2023-10-19
_olex2_date_sample_data_collection 2023-10-19
_olex2_date_sample_submission    2023-10-19
_olex2_exptl_crystal_mounting_method 'mounted on MiTegen loop in slicon film'
_olex2_submission_original_sample_id EKR126
_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 2.317
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_vrf_PLAT250_126_3_pl            
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    4)        4.1 Note  
RESPONSE: This is due to high thermal motion of the ammonium ion
;
_vrf_PLAT721_126_3_pl            
;
PROBLEM: Bond    Calc     0.87000, Rep      0.9(2) Dev...       0.03 Ang.  
RESPONSE: This is due to high thermal motion of the ammonium ion
;
####################################################################### 
# 
# 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_m191031a
_database_code_depnum_ccdc_archive 'CCDC 2338455'
loop_
_audit_author_name
_audit_author_address
'Lee Martin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cr O12, 4(C10 H8 S8), C6 H5 O, H3 O'
_chemical_formula_sum            'C52 H40 Cr O14 S32'
_chemical_formula_weight         1966.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.3270(2)
_cell_length_b                   19.9211(4)
_cell_length_c                   35.3072(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.139(7)
_cell_angle_gamma                90
_cell_volume                     7252.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29921
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.04
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7129
_reflns_number_total             8299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.040
_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)+(0.0619P)²+5.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 1 with sigma of 0.02
 O8-H8A \\sim O8-H8B \\sim O8-H8A_$1
 with sigma of 0.001
3. Others
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=FVAR(2)
 Fixed Sof: O7(0.5) H7(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C8A(H8AA,H8AB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C27(H27)
4.c Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.58336(2) 0.250000 0.03637(12) Uani 1 2 d S T P . .
S1 S 0.23940(5) 0.51232(3) 0.45640(2) 0.04209(13) Uani 1 1 d . . . . .
S2 S 0.47372(5) 0.58846(3) 0.48063(2) 0.04373(14) Uani 1 1 d . . . . .
S3 S 0.11740(5) 0.54299(3) 0.53708(2) 0.04207(13) Uani 1 1 d . . . . .
S4 S 0.35374(5) 0.61748(3) 0.56136(2) 0.04363(14) Uani 1 1 d . . . . .
S5 S 0.32427(6) 0.48164(3) 0.37959(2) 0.05075(16) Uani 1 1 d . . . . .
S6 S 0.60504(6) 0.56966(4) 0.40977(2) 0.05628(17) Uani 1 1 d . . . . .
S7 S -0.01869(6) 0.57250(3) 0.60678(2) 0.04766(15) Uani 1 1 d . . . . .
S8 S 0.25792(7) 0.65672(4) 0.63615(2) 0.05493(17) Uani 1 1 d . . . . .
S9 S 0.16471(5) 0.35695(3) 0.53155(2) 0.04135(13) Uani 1 1 d . . . . .
S10 S -0.07619(5) 0.28579(3) 0.50866(2) 0.04387(14) Uani 1 1 d . . . . .
S11 S 0.27870(5) 0.32590(3) 0.45046(2) 0.04288(13) Uani 1 1 d . . . . .
S12 S 0.04008(5) 0.25369(3) 0.42706(2) 0.04452(14) Uani 1 1 d . . . . .
S13 S 0.08911(6) 0.38919(3) 0.60887(2) 0.04701(14) Uani 1 1 d . . . . .
S14 S -0.20223(6) 0.30632(3) 0.58011(2) 0.05026(15) Uani 1 1 d . . . . .
S15 S 0.40467(7) 0.30572(3) 0.37826(2) 0.05548(17) Uani 1 1 d . . . . .
S16 S 0.11368(8) 0.22469(4) 0.34995(2) 0.06455(19) Uani 1 1 d . . . . .
O1 O 0.09203(15) 0.51531(8) 0.28156(4) 0.0443(4) Uani 1 1 d . . . . .
O2 O 0.26527(18) 0.44851(10) 0.28213(5) 0.0623(5) Uani 1 1 d . . . . .
O3 O 0.07661(16) 0.65897(8) 0.28040(4) 0.0465(4) Uani 1 1 d . . . . .
O4 O 0.0852(2) 0.77122(9) 0.28180(6) 0.0659(5) Uani 1 1 d . . . . .
O5 O -0.15313(15) 0.57406(8) 0.28078(4) 0.0439(3) Uani 1 1 d . . . . .
O6 O -0.32496(18) 0.50689(10) 0.28626(5) 0.0627(5) Uani 1 1 d . . . . .
C21 C 0.1960(2) 0.49272(11) 0.26799(6) 0.0424(5) Uani 1 1 d . . . . .
C22 C 0.0467(2) 0.71802(12) 0.26796(7) 0.0468(5) Uani 1 1 d . . . . .
C23 C -0.2307(2) 0.52669(11) 0.26979(6) 0.0427(5) Uani 1 1 d . . . . .
C1 C 0.3210(2) 0.55988(11) 0.49156(6) 0.0375(4) Uani 1 1 d . . . . .
C2 C 0.2691(2) 0.57283(10) 0.52566(6) 0.0372(4) Uani 1 1 d . . . . .
C3 C 0.3604(2) 0.51909(11) 0.42369(6) 0.0380(4) Uani 1 1 d . . . . .
C4 C 0.4682(2) 0.55376(11) 0.43517(6) 0.0385(4) Uani 1 1 d . . . . .
C5 C 0.1183(2) 0.58359(10) 0.58092(6) 0.0376(4) Uani 1 1 d . . . . .
C6 C 0.2274(2) 0.61709(10) 0.59248(6) 0.0387(4) Uani 1 1 d . . . . .
C7A C 0.4395(9) 0.5340(6) 0.3521(2) 0.056(3) Uani 0.325(9) 1 d . . P A 1
H7AA H 0.436033 0.518766 0.326026 0.067 Uiso 0.325(9) 1 calc R U P A 1
H7AB H 0.410563 0.580376 0.352164 0.067 Uiso 0.325(9) 1 calc R U P A 1
C8A C 0.5793(10) 0.5311(7) 0.3680(3) 0.053(3) Uani 0.325(9) 1 d . . P A 1
H8AA H 0.634626 0.551342 0.349868 0.063 Uiso 0.325(9) 1 calc R U P A 1
H8AB H 0.604681 0.484371 0.370893 0.063 Uiso 0.325(9) 1 calc R U P A 1
C7B C 0.4715(4) 0.4881(2) 0.35606(10) 0.0457(12) Uani 0.675(9) 1 d . . P A 2
H7BA H 0.531017 0.453837 0.365847 0.055 Uiso 0.675(9) 1 calc R U P A 2
H7BB H 0.453844 0.479523 0.329233 0.055 Uiso 0.675(9) 1 calc R U P A 2
C8B C 0.5357(5) 0.5559(3) 0.36082(14) 0.0479(11) Uani 0.675(9) 1 d . . P A 2
H8BA H 0.472371 0.590746 0.354571 0.057 Uiso 0.675(9) 1 calc R U P A 2
H8BB H 0.604224 0.559623 0.343218 0.057 Uiso 0.675(9) 1 calc R U P A 2
C9A C 0.0231(8) 0.5972(5) 0.65375(18) 0.058(2) Uani 0.442(11) 1 d . . P B 3
H9AA H -0.009484 0.642252 0.657591 0.070 Uiso 0.442(11) 1 calc R U P B 3
H9AB H -0.019730 0.567552 0.670909 0.070 Uiso 0.442(11) 1 calc R U P B 3
C10A C 0.1661(11) 0.5964(5) 0.6638(3) 0.057(2) Uani 0.442(11) 1 d . . P B 3
H10A H 0.199154 0.551558 0.659661 0.068 Uiso 0.442(11) 1 calc R U P B 3
H10B H 0.180435 0.606592 0.690594 0.068 Uiso 0.442(11) 1 calc R U P B 3
C9B C 0.0716(6) 0.5600(3) 0.65288(12) 0.0470(16) Uani 0.558(11) 1 d . . P B 4
H9BA H 0.011579 0.546064 0.671578 0.056 Uiso 0.558(11) 1 calc R U P B 4
H9BB H 0.134408 0.524260 0.650426 0.056 Uiso 0.558(11) 1 calc R U P B 4
C10B C 0.1413(8) 0.6230(4) 0.6667(2) 0.0505(16) Uani 0.558(11) 1 d . . P B 4
H10C H 0.185097 0.613434 0.691107 0.061 Uiso 0.558(11) 1 calc R U P B 4
H10D H 0.076886 0.657327 0.670711 0.061 Uiso 0.558(11) 1 calc R U P B 4
C11 C 0.07694(19) 0.31222(10) 0.49663(6) 0.0369(4) Uani 1 1 d . . . . .
C12 C 0.1264(2) 0.29863(10) 0.46220(6) 0.0374(4) Uani 1 1 d . . . . .
C13 C 0.0467(2) 0.35233(10) 0.56515(6) 0.0370(4) Uani 1 1 d . . . . .
C14 C -0.0648(2) 0.31970(10) 0.55453(6) 0.0380(4) Uani 1 1 d . . . . .
C15 C 0.2700(2) 0.29128(11) 0.40510(6) 0.0410(5) Uani 1 1 d . . . . .
C16 C 0.1594(2) 0.25900(11) 0.39402(6) 0.0423(5) Uani 1 1 d . . . . .
C17 C -0.0663(2) 0.39426(12) 0.62952(7) 0.0460(5) Uani 1 1 d . . . . .
H17A H -0.052717 0.407454 0.655887 0.055 Uiso 1 1 calc R U . . .
H17B H -0.116811 0.429303 0.616621 0.055 Uiso 1 1 calc R U . . .
C18 C -0.1443(2) 0.32993(12) 0.62773(7) 0.0490(5) Uani 1 1 d . . . . .
H18A H -0.218282 0.335022 0.643278 0.059 Uiso 1 1 calc R U . . .
H18B H -0.091034 0.293850 0.638484 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3265(3) 0.30308(16) 0.33166(8) 0.0711(8) Uani 1 1 d . . . . .
H19A H 0.264636 0.339668 0.329036 0.085 Uiso 1 1 calc R U . . .
H19B H 0.390944 0.309702 0.313036 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2565(3) 0.23738(18) 0.32350(8) 0.0770(9) Uani 1 1 d . . . . .
H20A H 0.316404 0.200745 0.329098 0.092 Uiso 1 1 calc R U . . .
H20B H 0.231522 0.235429 0.296631 0.092 Uiso 1 1 calc R U . . .
O7 O 0.3354(5) 0.6298(3) 0.29209(16) 0.0920(14) Uani 0.5 1 d . . P . .
H7 H 0.260208 0.643037 0.291844 0.138 Uiso 0.5 1 calc R U P . .
C24 C 0.500000 0.6398(3) 0.250000 0.1020(18) Uani 1 2 d S T P . .
H24 H 0.500000 0.593108 0.250001 0.122 Uiso 1 2 calc R U P . .
C25 C 0.4089(3) 0.6727(2) 0.26885(11) 0.0852(10) Uani 1 1 d . . . . .
C26 C 0.4062(4) 0.7410(2) 0.26908(10) 0.0915(12) Uani 1 1 d . . . . .
H26 H 0.342972 0.763857 0.281726 0.110 Uiso 1 1 calc R U . . .
C27 C 0.500000 0.7763(3) 0.250000 0.110(2) Uani 1 2 d S T P . .
H27 H 0.499999 0.823023 0.250000 0.132 Uiso 1 2 calc R U P . .
O8 O 0.500000 0.59516(16) 0.750000 0.0805(9) Uani 1 2 d DS T P . .
H8A H 0.5878(19) 0.5716(17) 0.7489(15) 0.16(2) Uiso 1 1 d D . . . .
H8B H 0.500000 0.6466(6) 0.750000 0.47(10) Uiso 1 2 d DS . P . .


_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
Cr1 O1 1.9665(15) . ?
Cr1 O1 1.9665(15) 2 ?
Cr1 O3 1.9883(16) 2 ?
Cr1 O3 1.9883(16) . ?
Cr1 O5 1.9759(15) 2 ?
Cr1 O5 1.9760(15) . ?
S1 C1 1.742(2) . ?
S1 C3 1.753(2) . ?
S2 C1 1.740(2) . ?
S2 C4 1.746(2) . ?
S3 C2 1.744(2) . ?
S3 C5 1.746(2) . ?
S4 C2 1.739(2) . ?
S4 C6 1.752(2) . ?
S5 C3 1.748(2) . ?
S5 C7A 1.890(9) . ?
S5 C7B 1.776(3) . ?
S6 C4 1.744(2) . ?
S6 C8A 1.670(10) . ?
S6 C8B 1.855(5) . ?
S7 C5 1.739(2) . ?
S7 C9A 1.761(7) . ?
S7 C9B 1.848(5) . ?
S8 C6 1.746(2) . ?
S8 C10A 1.844(10) . ?
S8 C10B 1.790(7) . ?
S9 C11 1.736(2) . ?
S9 C13 1.749(2) . ?
S10 C11 1.741(2) . ?
S10 C14 1.753(2) . ?
S11 C12 1.735(2) . ?
S11 C15 1.742(2) . ?
S12 C12 1.736(2) . ?
S12 C16 1.746(2) . ?
S13 C13 1.743(2) . ?
S13 C17 1.802(2) . ?
S14 C14 1.744(2) . ?
S14 C18 1.815(2) . ?
S15 C15 1.749(2) . ?
S15 C19 1.794(3) . ?
S16 C16 1.741(2) . ?
S16 C20 1.806(3) . ?
O1 C21 1.281(3) . ?
O2 C21 1.224(3) . ?
O3 C22 1.287(3) . ?
O4 C22 1.224(3) . ?
O5 C23 1.284(3) . ?
O6 C23 1.226(3) . ?
C21 C23 1.555(3) 2 ?
C22 C22 1.551(5) 2 ?
C1 C2 1.369(3) . ?
C3 C4 1.353(3) . ?
C5 C6 1.353(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.522(15) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.510(7) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.501(15) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.515(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 C12 1.371(3) . ?
C13 C14 1.357(3) . ?
C15 C16 1.350(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.515(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O7 H7 0.8200 . ?
O7 C25 1.432(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.352(5) 2_655 ?
C24 C25 1.352(5) . ?
C25 C26 1.360(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(5) . ?
C27 H27 0.9300 . ?
O8 H8A 1.024(12) . ?
O8 H8A 1.024(12) 2_656 ?
O8 H8B 1.024(12) . ?

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 Cr1 O1 92.83(10) . 2 ?
O1 Cr1 O3 92.91(7) . . ?
O1 Cr1 O3 173.61(7) 2 . ?
O1 Cr1 O3 173.62(7) . 2 ?
O1 Cr1 O3 92.90(7) 2 2 ?
O1 Cr1 O5 82.56(6) . 2 ?
O1 Cr1 O5 90.01(6) . . ?
O1 Cr1 O5 82.56(6) 2 . ?
O1 Cr1 O5 90.01(6) 2 2 ?
O3 Cr1 O3 81.51(9) 2 . ?
O5 Cr1 O3 94.64(6) . . ?
O5 Cr1 O3 94.64(6) 2 2 ?
O5 Cr1 O3 93.50(7) 2 . ?
O5 Cr1 O3 93.51(7) . 2 ?
O5 Cr1 O5 169.24(9) 2 . ?
C1 S1 C3 95.35(10) . . ?
C1 S2 C4 95.16(10) . . ?
C2 S3 C5 94.93(10) . . ?
C2 S4 C6 95.18(10) . . ?
C3 S5 C7A 96.4(3) . . ?
C3 S5 C7B 103.82(13) . . ?
C4 S6 C8B 99.79(18) . . ?
C8A S6 C4 106.0(4) . . ?
C5 S7 C9A 107.1(2) . . ?
C5 S7 C9B 95.40(19) . . ?
C6 S8 C10A 95.7(4) . . ?
C6 S8 C10B 105.5(3) . . ?
C11 S9 C13 95.67(10) . . ?
C11 S10 C14 95.33(10) . . ?
C12 S11 C15 95.39(10) . . ?
C12 S12 C16 95.32(10) . . ?
C13 S13 C17 101.30(11) . . ?
C14 S14 C18 101.77(10) . . ?
C15 S15 C19 99.25(13) . . ?
C16 S16 C20 102.59(13) . . ?
C21 O1 Cr1 114.78(13) . . ?
C22 O3 Cr1 115.29(14) . . ?
C23 O5 Cr1 114.06(13) . . ?
O1 C21 C23 113.92(19) . 2 ?
O2 C21 O1 125.7(2) . . ?
O2 C21 C23 120.4(2) . 2 ?
O3 C22 C22 113.94(13) . 2 ?
O4 C22 O3 126.0(2) . . ?
O4 C22 C22 120.02(15) . 2 ?
O5 C23 C21 114.17(18) . 2 ?
O6 C23 O5 126.3(2) . . ?
O6 C23 C21 119.6(2) . 2 ?
S2 C1 S1 115.40(12) . . ?
C2 C1 S1 122.16(17) . . ?
C2 C1 S2 122.44(17) . . ?
S4 C2 S3 115.41(12) . . ?
C1 C2 S3 122.61(17) . . ?
C1 C2 S4 121.93(17) . . ?
S5 C3 S1 115.38(12) . . ?
C4 C3 S1 116.51(16) . . ?
C4 C3 S5 128.09(17) . . ?
S6 C4 S2 114.49(12) . . ?
C3 C4 S2 117.55(16) . . ?
C3 C4 S6 127.96(17) . . ?
S7 C5 S3 116.21(12) . . ?
C6 C5 S3 117.37(16) . . ?
C6 C5 S7 126.30(17) . . ?
S8 C6 S4 116.56(12) . . ?
C5 C6 S4 116.72(16) . . ?
C5 C6 S8 126.65(16) . . ?
S5 C7A H7AA 108.8 . . ?
S5 C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A S5 113.6(8) . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
S6 C8A H8AA 108.7 . . ?
S6 C8A H8AB 108.7 . . ?
C7A C8A S6 114.1(8) . . ?
C7A C8A H8AA 108.7 . . ?
C7A C8A H8AB 108.7 . . ?
H8AA C8A H8AB 107.6 . . ?
S5 C7B H7BA 108.9 . . ?
S5 C7B H7BB 108.9 . . ?
H7BA C7B H7BB 107.7 . . ?
C8B C7B S5 113.2(4) . . ?
C8B C7B H7BA 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
S6 C8B H8BA 109.1 . . ?
S6 C8B H8BB 109.1 . . ?
C7B C8B S6 112.4(4) . . ?
C7B C8B H8BA 109.1 . . ?
C7B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.9 . . ?
S7 C9A H9AA 108.7 . . ?
S7 C9A H9AB 108.7 . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A S7 114.0(7) . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
S8 C10A H10A 108.9 . . ?
S8 C10A H10B 108.9 . . ?
C9A C10A S8 113.3(7) . . ?
C9A C10A H10A 108.9 . . ?
C9A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
S7 C9B H9BA 109.1 . . ?
S7 C9B H9BB 109.1 . . ?
H9BA C9B H9BB 107.9 . . ?
C10B C9B S7 112.3(5) . . ?
C10B C9B H9BA 109.1 . . ?
C10B C9B H9BB 109.1 . . ?
S8 C10B H10C 108.2 . . ?
S8 C10B H10D 108.3 . . ?
C9B C10B S8 116.1(5) . . ?
C9B C10B H10C 108.3 . . ?
C9B C10B H10D 108.3 . . ?
H10C C10B H10D 107.4 . . ?
S9 C11 S10 115.34(12) . . ?
C12 C11 S9 121.72(16) . . ?
C12 C11 S10 122.94(16) . . ?
S11 C12 S12 115.30(12) . . ?
C11 C12 S11 122.43(16) . . ?
C11 C12 S12 122.27(16) . . ?
S13 C13 S9 115.34(12) . . ?
C14 C13 S9 116.73(16) . . ?
C14 C13 S13 127.92(16) . . ?
S14 C14 S10 113.86(12) . . ?
C13 C14 S10 116.92(15) . . ?
C13 C14 S14 129.22(16) . . ?
S11 C15 S15 115.51(13) . . ?
C16 C15 S11 117.08(17) . . ?
C16 C15 S15 127.34(17) . . ?
S16 C16 S12 113.99(13) . . ?
C15 C16 S12 116.89(16) . . ?
C15 C16 S16 129.04(18) . . ?
S13 C17 H17A 108.6 . . ?
S13 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 S13 114.82(16) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
S14 C18 H18A 108.8 . . ?
S14 C18 H18B 108.8 . . ?
C17 C18 S14 113.95(16) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
S15 C19 H19A 109.1 . . ?
S15 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 S15 112.7(2) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S16 C20 H20A 108.6 . . ?
S16 C20 H20B 108.6 . . ?
C19 C20 S16 114.6(2) . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C25 O7 H7 109.5 . . ?
C25 C24 H24 119.1 . . ?
C25 C24 H24 119.1 2_655 . ?
C25 C24 C25 121.9(6) . 2_655 ?
C24 C25 O7 113.4(4) . . ?
C24 C25 C26 120.2(4) . . ?
C26 C25 O7 125.6(4) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(4) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C26 119.6(6) . 2_655 ?
C26 C27 H27 120.2 . . ?
C26 C27 H27 120.2 2_655 . ?
H8A O8 H8A 125(4) . 2_656 ?
H8A O8 H8B 117(2) . . ?
H8B O8 H8A 117(2) . 2_656 ?

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
Cr1 O1 C21 O2 -177.0(2) . . . . ?
Cr1 O1 C21 C23 2.8(2) . . . 2 ?
Cr1 O3 C22 O4 -178.3(2) . . . . ?
Cr1 O3 C22 C22 1.4(3) . . . 2 ?
Cr1 O5 C23 O6 172.5(2) . . . . ?
Cr1 O5 C23 C21 -6.9(2) . . . 2 ?
S1 C1 C2 S3 0.1(3) . . . . ?
S1 C1 C2 S4 177.38(12) . . . . ?
S1 C3 C4 S2 -0.8(2) . . . . ?
S1 C3 C4 S6 -179.94(13) . . . . ?
S2 C1 C2 S3 -178.78(12) . . . . ?
S2 C1 C2 S4 -1.5(3) . . . . ?
S3 C5 C6 S4 1.6(2) . . . . ?
S3 C5 C6 S8 -175.25(13) . . . . ?
S5 C3 C4 S2 177.41(13) . . . . ?
S5 C3 C4 S6 -1.8(3) . . . . ?
S5 C7A C8A S6 -69.9(13) . . . . ?
S5 C7B C8B S6 70.9(5) . . . . ?
S7 C5 C6 S4 177.37(13) . . . . ?
S7 C5 C6 S8 0.5(3) . . . . ?
S7 C9A C10A S8 63.7(11) . . . . ?
S7 C9B C10B S8 -59.2(8) . . . . ?
S9 C11 C12 S11 -1.0(3) . . . . ?
S9 C11 C12 S12 179.75(12) . . . . ?
S9 C13 C14 S10 0.5(2) . . . . ?
S9 C13 C14 S14 -179.25(13) . . . . ?
S10 C11 C12 S11 179.45(12) . . . . ?
S10 C11 C12 S12 0.2(3) . . . . ?
S11 C15 C16 S12 -1.8(2) . . . . ?
S11 C15 C16 S16 174.55(14) . . . . ?
S13 C13 C14 S10 -178.13(12) . . . . ?
S13 C13 C14 S14 2.2(3) . . . . ?
S13 C17 C18 S14 -68.5(2) . . . . ?
S15 C15 C16 S12 -178.87(13) . . . . ?
S15 C15 C16 S16 -2.5(3) . . . . ?
S15 C19 C20 S16 69.6(3) . . . . ?
C1 S1 C3 S5 -176.96(13) . . . . ?
C1 S1 C3 C4 1.46(19) . . . . ?
C1 S2 C4 S6 178.93(13) . . . . ?
C1 S2 C4 C3 -0.3(2) . . . . ?
C2 S3 C5 S7 179.10(13) . . . . ?
C2 S3 C5 C6 -4.68(19) . . . . ?
C2 S4 C6 S8 179.58(13) . . . . ?
C2 S4 C6 C5 2.43(19) . . . . ?
C3 S1 C1 S2 -1.67(14) . . . . ?
C3 S1 C1 C2 179.39(19) . . . . ?
C3 S5 C7A C8A 56.1(8) . . . . ?
C3 S5 C7B C8B -43.6(4) . . . . ?
C4 S2 C1 S1 1.34(14) . . . . ?
C4 S2 C1 C2 -179.7(2) . . . . ?
C4 S6 C8A C7A 37.5(11) . . . . ?
C4 S6 C8B C7B -54.2(4) . . . . ?
C5 S3 C2 S4 6.24(14) . . . . ?
C5 S3 C2 C1 -176.3(2) . . . . ?
C5 S7 C9A C10A -21.4(9) . . . . ?
C5 S7 C9B C10B 67.1(6) . . . . ?
C6 S4 C2 S3 -5.60(14) . . . . ?
C6 S4 C2 C1 176.93(19) . . . . ?
C6 S8 C10A C9A -66.0(8) . . . . ?
C6 S8 C10B C9B 14.7(7) . . . . ?
C7A S5 C3 S1 156.7(4) . . . . ?
C7A S5 C3 C4 -21.5(4) . . . . ?
C8A S6 C4 S2 179.1(5) . . . . ?
C8A S6 C4 C3 -1.7(6) . . . . ?
C7B S5 C3 S1 -172.9(2) . . . . ?
C7B S5 C3 C4 8.9(3) . . . . ?
C8B S6 C4 S2 -158.8(2) . . . . ?
C8B S6 C4 C3 20.4(3) . . . . ?
C9A S7 C5 S3 163.8(4) . . . . ?
C9A S7 C5 C6 -12.0(4) . . . . ?
C10A S8 C6 S4 -143.3(3) . . . . ?
C10A S8 C6 C5 33.6(4) . . . . ?
C9B S7 C5 S3 137.1(2) . . . . ?
C9B S7 C5 C6 -38.7(3) . . . . ?
C10B S8 C6 S4 -159.8(3) . . . . ?
C10B S8 C6 C5 17.1(4) . . . . ?
C11 S9 C13 S13 178.00(12) . . . . ?
C11 S9 C13 C14 -0.77(19) . . . . ?
C11 S10 C14 S14 179.86(12) . . . . ?
C11 S10 C14 C13 0.10(19) . . . . ?
C12 S11 C15 S15 178.68(13) . . . . ?
C12 S11 C15 C16 1.30(19) . . . . ?
C12 S12 C16 S16 -175.59(13) . . . . ?
C12 S12 C16 C15 1.4(2) . . . . ?
C13 S9 C11 S10 0.83(14) . . . . ?
C13 S9 C11 C12 -178.74(18) . . . . ?
C13 S13 C17 C18 49.1(2) . . . . ?
C14 S10 C11 S9 -0.63(14) . . . . ?
C14 S10 C11 C12 178.93(19) . . . . ?
C14 S14 C18 C17 44.6(2) . . . . ?
C15 S11 C12 S12 -0.34(14) . . . . ?
C15 S11 C12 C11 -179.62(19) . . . . ?
C15 S15 C19 C20 -57.7(2) . . . . ?
C16 S12 C12 S11 -0.42(14) . . . . ?
C16 S12 C12 C11 178.86(19) . . . . ?
C16 S16 C20 C19 -37.6(2) . . . . ?
C17 S13 C13 S9 165.20(12) . . . . ?
C17 S13 C13 C14 -16.2(2) . . . . ?
C18 S14 C14 S10 167.80(13) . . . . ?
C18 S14 C14 C13 -12.5(2) . . . . ?
C19 S15 C15 S11 -151.65(15) . . . . ?
C19 S15 C15 C16 25.4(2) . . . . ?
C20 S16 C16 S12 -179.35(15) . . . . ?
C20 S16 C16 C15 4.2(3) . . . . ?
O7 C25 C26 C27 168.5(3) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C25 C24 C25 O7 -170.1(4) 2_655 . . . ?
C25 C24 C25 C26 0.5(2) 2_655 . . . ?
C25 C26 C27 C26 0.4(2) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_M191031B
_database_code_depnum_ccdc_archive 'CCDC 2338456'
loop_
_audit_author_name
_audit_author_address
'Hiroki Akutsu'
;Osaka University
Japan
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C53 H39 Cr O15 S32'
_chemical_formula_moiety         'C6 Cr O12, 4(C10 H8 S8), H3 O [+ solvent]'
_chemical_formula_weight         1993.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   10.3201(11)
_cell_length_b                   19.970(3)
_cell_length_c                   35.467(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.995(7)
_cell_angle_gamma                90.0000
_cell_volume                     7299.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16058
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    298
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4052.00
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            31619
_diffrn_reflns_av_unetI/netI     0.1284
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       45
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8283
_reflns_number_gt                5141
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.2301
_refine_ls_wR_factor_ref         0.5535
_refine_ls_wR_factor_gt          0.5352
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8283
_refine_ls_number_parameters     417
_refine_ls_goodness_of_fit_ref   3.330
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.0804(2) 0.250000 0.0874(16) Uani 1 2 d S T P . .
S1 S 0.1738(4) -0.0177(2) 0.12055(17) 0.0771(17) Uani 1 1 d . . . . .
S2 S -0.1063(4) 0.0693(3) 0.09068(19) 0.0860(18) Uani 1 1 d . . . . .
S3 S 0.2589(3) 0.0125(2) 0.04383(16) 0.0639(14) Uani 1 1 d . . . . .
S4 S 0.0246(3) 0.08688(19) 0.02006(15) 0.0611(13) Uani 1 1 d . . . . .
S5 S 0.3820(4) 0.04311(19) -0.03657(16) 0.0624(13) Uani 1 1 d . . . . .
S6 S 0.1445(4) 0.1168(2) -0.06046(15) 0.0640(14) Uani 1 1 d . . . . .
S7 S 0.5186(4) 0.0707(2) -0.10563(18) 0.0738(16) Uani 1 1 d . . . . .
S8 S 0.2465(5) 0.1565(3) -0.13430(19) 0.0867(17) Uani 1 1 d . . . . .
S9 S 0.5866(4) 0.1121(2) 0.10837(18) 0.0756(16) Uani 1 1 d . . . . .
S10 S 0.2979(4) 0.1946(2) 0.07981(17) 0.0715(15) Uani 1 1 d . . . . .
S11 S 0.6645(3) 0.14312(18) 0.03111(15) 0.0585(13) Uani 1 1 d . . . . .
S12 S 0.4236(4) 0.2138(2) 0.00794(15) 0.0620(13) Uani 1 1 d . . . . .
S13 S 0.7816(4) 0.17446(19) -0.04997(16) 0.0619(13) Uani 1 1 d . . . . .
S14 S 0.5398(3) 0.2461(2) -0.07343(15) 0.0608(13) Uani 1 1 d . . . . .
S15 S 0.9044(4) 0.1934(2) -0.12189(19) 0.0785(16) Uani 1 1 d . . . . .
S16 S 0.6146(6) 0.2728(3) -0.15070(18) 0.0886(17) Uani 1 1 d . . . . .
O1 O 0.3432(11) 0.0748(6) 0.2794(4) 0.082(4) Uani 1 1 d . . . . .
O2 O 0.4051(12) 0.0119(6) 0.2184(4) 0.078(4) Uani 1 1 d . . . . .
O3 O 0.1802(15) 0.0048(6) 0.2850(5) 0.099(5) Uani 1 1 d . . . . .
O4 O 0.2378(12) -0.0485(8) 0.2164(5) 0.094(5) Uani 1 1 d . . . . .
O5 O 0.4302(16) 0.1555(8) 0.2203(5) 0.106(5) Uani 1 1 d . . . . .
O6 O 0.4209(18) 0.2681(9) 0.2182(7) 0.149(8) Uani 1 1 d . . . . .
O7 O 0.000000 -0.0980(10) 0.250000 0.144(11) Uani 1 2 d S T P . .
H7A H 0.000000 -0.052036 0.250000 0.173 Uiso 1 2 d R U P . .
H7B H -0.061140 -0.119146 0.240190 0.173 Uiso 1 1 d R U . . .
C1 C 0.0312(16) -0.0106(10) 0.1435(7) 0.086(7) Uani 1 1 d . . . . .
H1A H -0.024863 -0.046879 0.134628 0.103 Uiso 1 1 calc R U . . .
H1B H 0.052087 -0.018793 0.170122 0.103 Uiso 1 1 calc R U . . .
C2 C -0.041(4) 0.0474(12) 0.1411(8) 0.143(12) Uani 1 1 d . . . . .
H2A H 0.011661 0.084258 0.150874 0.171 Uiso 1 1 calc R U . . .
H2B H -0.114279 0.042861 0.157115 0.171 Uiso 1 1 calc R U . . .
C3 C 0.1413(16) 0.0160(9) 0.0747(6) 0.076(6) Uani 1 1 d . . . . .
C4 C 0.0372(15) 0.0521(7) 0.0662(6) 0.068(6) Uani 1 1 d . . . . .
C5 C 0.1817(11) 0.0596(6) 0.0088(6) 0.049(4) Uani 1 1 d . . . . .
C6 C 0.2244(13) 0.0694(7) -0.0234(6) 0.054(4) Uani 1 1 d . . . . .
C7 C 0.3820(11) 0.0838(7) -0.0800(6) 0.061(5) Uani 1 1 d . . . . .
C8 C 0.2695(15) 0.1155(6) -0.0908(5) 0.056(5) Uani 1 1 d . . . . .
C9 C 0.452(6) 0.0787(17) -0.1549(10) 0.22(3) Uani 1 1 d . . . . .
H9A H 0.514938 0.102408 -0.169221 0.268 Uiso 1 1 calc R U . . .
H9B H 0.442846 0.034125 -0.165499 0.268 Uiso 1 1 calc R U . . .
C10 C 0.360(3) 0.104(2) -0.1591(13) 0.20(2) Uani 1 1 d . . . . .
H10A H 0.303959 0.067735 -0.168168 0.242 Uiso 1 1 calc R U . . .
H10B H 0.374007 0.130707 -0.181346 0.242 Uiso 1 1 calc R U . . .
C11 C 0.4358(17) 0.1077(9) 0.1278(6) 0.074(6) Uani 1 1 d . . . . .
H11A H 0.389227 0.070082 0.116227 0.089 Uiso 1 1 calc R U . . .
H11B H 0.449627 0.097644 0.154421 0.089 Uiso 1 1 calc R U . . .
C12 C 0.3505(17) 0.1676(9) 0.1241(7) 0.089(7) Uani 1 1 d . . . . .
H12A H 0.396191 0.204553 0.136554 0.107 Uiso 1 1 calc R U . . .
H12B H 0.274224 0.158750 0.138148 0.107 Uiso 1 1 calc R U . . .
C13 C 0.5464(11) 0.1469(6) 0.0653(5) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.4316(10) 0.1801(7) 0.0547(6) 0.066(6) Uani 1 1 d . . . . .
C15 C 0.5783(14) 0.1864(6) -0.0050(5) 0.051(4) Uani 1 1 d . . . . .
C16 C 0.6271(12) 0.2005(6) -0.0374(5) 0.044(4) Uani 1 1 d . . . . .
C17 C 0.7733(12) 0.2071(7) -0.0943(5) 0.052(4) Uani 1 1 d . . . . .
C18 C 0.6590(17) 0.2428(7) -0.1071(6) 0.064(5) Uani 1 1 d . . . . .
C19 C 0.834(2) 0.1986(13) -0.1680(7) 0.116(10) Uani 1 1 d . . . . .
H19A H 0.902106 0.196146 -0.185797 0.139 Uiso 1 1 calc R U . . .
H19B H 0.777531 0.160203 -0.172541 0.139 Uiso 1 1 calc R U . . .
C20 C 0.7514(18) 0.2656(11) -0.1762(7) 0.088(7) Uani 1 1 d . . . . .
H20A H 0.725578 0.267167 -0.202871 0.106 Uiso 1 1 calc R U . . .
H20B H 0.806891 0.303888 -0.170625 0.106 Uiso 1 1 calc R U . . .
C21 C 0.261(3) 0.0238(9) 0.2678(8) 0.107(10) Uani 1 1 d . . . . .
C22 C 0.297(2) -0.0069(11) 0.2312(8) 0.096(8) Uani 1 1 d . . . . .
C23 C 0.459(3) 0.2166(9) 0.2321(7) 0.106(10) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cr1 O5 1.948(15) 2_655 ?
Cr1 O5 1.948(15) . ?
Cr1 O1 1.972(12) 2_655 ?
Cr1 O1 1.972(12) . ?
Cr1 O2 1.994(13) 2_655 ?
Cr1 O2 1.994(13) . ?
S1 C1 1.72(2) . ?
S1 C3 1.77(2) . ?
S2 C4 1.789(19) . ?
S2 C2 1.93(3) . ?
S3 C3 1.68(2) . ?
S3 C5 1.721(16) . ?
S4 C5 1.776(14) . ?
S4 C4 1.78(2) . ?
S5 C7 1.74(2) . ?
S5 C6 1.794(16) . ?
S6 C8 1.723(19) . ?
S6 C6 1.785(17) . ?
S7 C7 1.737(15) . ?
S7 C9 1.85(5) . ?
S8 C8 1.751(18) . ?
S8 C10 1.83(3) . ?
S9 C13 1.710(17) . ?
S9 C11 1.736(18) . ?
S10 C14 1.705(16) . ?
S10 C12 1.72(2) . ?
S11 C15 1.750(15) . ?
S11 C13 1.765(14) . ?
S12 C15 1.771(15) . ?
S12 C14 1.79(2) . ?
S13 C17 1.700(18) . ?
S13 C16 1.758(13) . ?
S14 C18 1.76(2) . ?
S14 C16 1.776(15) . ?
S15 C17 1.732(15) . ?
S15 C19 1.76(3) . ?
S16 C18 1.70(2) . ?
S16 C20 1.72(2) . ?
O1 C21 1.37(3) . ?
O2 C22 1.29(3) . ?
O3 C21 1.13(2) . ?
O4 C22 1.14(3) . ?
O5 C23 1.32(2) . ?
O6 C23 1.20(3) . ?
O7 H7A 0.9182 . ?
O7 H7B 0.8212 . ?
O7 H7B 0.8212 2 ?
C1 C2 1.38(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.32(2) . ?
C5 C6 1.26(3) . ?
C7 C8 1.360(18) . ?
C9 C10 1.08(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.49(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.392(17) . ?
C15 C16 1.31(2) . ?
C17 C18 1.43(2) . ?
C19 C20 1.60(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.50(4) . ?
C23 C23 1.49(5) 2_655 ?

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
O5 Cr1 O5 79.3(10) 2_655 . ?
O5 Cr1 O1 92.2(6) 2_655 2_655 ?
O5 Cr1 O1 92.8(6) . 2_655 ?
O5 Cr1 O1 92.8(6) 2_655 . ?
O5 Cr1 O1 92.2(6) . . ?
O1 Cr1 O1 173.5(8) 2_655 . ?
O5 Cr1 O2 93.9(6) 2_655 2_655 ?
O5 Cr1 O2 171.5(6) . 2_655 ?
O1 Cr1 O2 82.3(6) 2_655 2_655 ?
O1 Cr1 O2 93.2(6) . 2_655 ?
O5 Cr1 O2 171.5(6) 2_655 . ?
O5 Cr1 O2 93.9(6) . . ?
O1 Cr1 O2 93.2(6) 2_655 . ?
O1 Cr1 O2 82.3(6) . . ?
O2 Cr1 O2 93.3(7) 2_655 . ?
C1 S1 C3 106.1(8) . . ?
C4 S2 C2 98.7(12) . . ?
C3 S3 C5 97.2(8) . . ?
C5 S4 C4 93.6(8) . . ?
C7 S5 C6 97.7(7) . . ?
C8 S6 C6 96.8(7) . . ?
C7 S7 C9 102.1(16) . . ?
C8 S8 C10 95.4(18) . . ?
C13 S9 C11 101.2(7) . . ?
C14 S10 C12 101.4(8) . . ?
C15 S11 C13 98.0(7) . . ?
C15 S12 C14 97.3(7) . . ?
C17 S13 C16 96.8(7) . . ?
C18 S14 C16 97.1(8) . . ?
C17 S15 C19 102.6(9) . . ?
C18 S16 C20 105.0(9) . . ?
C21 O1 Cr1 113.2(12) . . ?
C22 O2 Cr1 114.3(17) . . ?
C23 O5 Cr1 118.1(16) . . ?
H7A O7 H7B 120.9 . . ?
H7A O7 H7B 120.9 . 2 ?
H7B O7 H7B 118.2 . 2 ?
C2 C1 S1 121(2) . . ?
C2 C1 H1A 107.1 . . ?
S1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
S1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C1 C2 S2 114(2) . . ?
C1 C2 H2A 108.7 . . ?
S2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S3 118.8(17) . . ?
C4 C3 S1 122.1(18) . . ?
S3 C3 S1 118.3(10) . . ?
C3 C4 S4 116.5(17) . . ?
C3 C4 S2 132.8(18) . . ?
S4 C4 S2 110.5(8) . . ?
C6 C5 S3 124.7(12) . . ?
C6 C5 S4 121.5(13) . . ?
S3 C5 S4 113.5(10) . . ?
C5 C6 S6 125.4(12) . . ?
C5 C6 S5 123.7(13) . . ?
S6 C6 S5 110.8(11) . . ?
C8 C7 S7 128.8(16) . . ?
C8 C7 S5 115.3(13) . . ?
S7 C7 S5 115.5(8) . . ?
C7 C8 S6 119.1(14) . . ?
C7 C8 S8 122.8(15) . . ?
S6 C8 S8 118.1(8) . . ?
C10 C9 S7 117(4) . . ?
C10 C9 H9A 108.1 . . ?
S7 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
S7 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 S8 141(5) . . ?
C9 C10 H10A 101.7 . . ?
S8 C10 H10A 101.7 . . ?
C9 C10 H10B 101.7 . . ?
S8 C10 H10B 101.7 . . ?
H10A C10 H10B 104.7 . . ?
C12 C11 S9 117.6(13) . . ?
C12 C11 H11A 107.9 . . ?
S9 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
S9 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C11 C12 S10 119.3(17) . . ?
C11 C12 H12A 107.5 . . ?
S10 C12 H12A 107.5 . . ?
C11 C12 H12B 107.5 . . ?
S10 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C14 C13 S9 126.7(13) . . ?
C14 C13 S11 116.4(13) . . ?
S9 C13 S11 116.9(7) . . ?
C13 C14 S10 129.9(15) . . ?
C13 C14 S12 115.2(13) . . ?
S10 C14 S12 114.9(8) . . ?
C16 C15 S11 123.0(11) . . ?
C16 C15 S12 123.7(11) . . ?
S11 C15 S12 113.1(11) . . ?
C15 C16 S13 123.7(11) . . ?
C15 C16 S14 122.6(10) . . ?
S13 C16 S14 113.7(9) . . ?
C18 C17 S13 119.0(13) . . ?
C18 C17 S15 123.6(14) . . ?
S13 C17 S15 117.3(7) . . ?
C17 C18 S16 130.1(15) . . ?
C17 C18 S14 113.3(14) . . ?
S16 C18 S14 116.1(10) . . ?
C20 C19 S15 114.0(16) . . ?
C20 C19 H19A 108.8 . . ?
S15 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S15 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S16 114.7(15) . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O3 C21 O1 124(3) . . ?
O3 C21 C22 124(3) . . ?
O1 C21 C22 112.8(19) . . ?
O4 C22 O2 120(3) . . ?
O4 C22 C21 123(3) . . ?
O2 C22 C21 116(2) . . ?
O6 C23 O5 127(3) . . ?
O6 C23 C23 120.8(17) . 2_655 ?
O5 C23 C23 112.2(14) . 2_655 ?

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
C3 S1 C1 C2 -44(2) . . . . ?
S1 C1 C2 S2 62(3) . . . . ?
C5 S3 C3 C4 -3.1(17) . . . . ?
C5 S3 C3 S1 -173.1(11) . . . . ?
C1 S1 C3 C4 14.0(19) . . . . ?
C1 S1 C3 S3 -176.3(11) . . . . ?
S3 C3 C4 S4 6(2) . . . . ?
S1 C3 C4 S4 175.8(9) . . . . ?
S3 C3 C4 S2 -179.5(11) . . . . ?
S1 C3 C4 S2 -10(3) . . . . ?
C5 S4 C4 C3 -5.8(14) . . . . ?
C5 S4 C4 S2 178.7(8) . . . . ?
C2 S2 C4 C3 20(2) . . . . ?
C2 S2 C4 S4 -165.4(10) . . . . ?
C3 S3 C5 C6 -174.6(14) . . . . ?
C3 S3 C5 S4 -1.1(10) . . . . ?
C4 S4 C5 C6 177.2(13) . . . . ?
C4 S4 C5 S3 3.5(9) . . . . ?
S3 C5 C6 S6 178.7(7) . . . . ?
S4 C5 C6 S6 6(2) . . . . ?
S3 C5 C6 S5 -7(2) . . . . ?
S4 C5 C6 S5 -179.9(7) . . . . ?
C8 S6 C6 C5 172.7(14) . . . . ?
C8 S6 C6 S5 -2.3(9) . . . . ?
C7 S5 C6 C5 -171.2(14) . . . . ?
C7 S5 C6 S6 3.8(9) . . . . ?
C9 S7 C7 C8 -22(2) . . . . ?
C9 S7 C7 S5 150.4(15) . . . . ?
C6 S5 C7 C8 -4.5(14) . . . . ?
C6 S5 C7 S7 -177.8(9) . . . . ?
S7 C7 C8 S6 175.9(9) . . . . ?
S5 C7 C8 S6 3.7(17) . . . . ?
S7 C7 C8 S8 -5(2) . . . . ?
S5 C7 C8 S8 -177.3(9) . . . . ?
C6 S6 C8 C7 -0.8(14) . . . . ?
C6 S6 C8 S8 -179.9(9) . . . . ?
C10 S8 C8 C7 27.9(19) . . . . ?
C10 S8 C8 S6 -153.1(15) . . . . ?
C7 S7 C9 C10 19(6) . . . . ?
S7 C9 C10 S8 13(11) . . . . ?
C8 S8 C10 C9 -38(9) . . . . ?
C13 S9 C11 C12 -45.5(19) . . . . ?
S9 C11 C12 S10 63(2) . . . . ?
C14 S10 C12 C11 -37.5(16) . . . . ?
C11 S9 C13 C14 16.9(15) . . . . ?
C11 S9 C13 S11 -165.6(9) . . . . ?
C15 S11 C13 C14 -0.4(12) . . . . ?
C15 S11 C13 S9 -178.1(8) . . . . ?
S9 C13 C14 S10 -2(2) . . . . ?
S11 C13 C14 S10 -179.2(9) . . . . ?
S9 C13 C14 S12 177.4(8) . . . . ?
S11 C13 C14 S12 -0.1(15) . . . . ?
C12 S10 C14 C13 8.1(16) . . . . ?
C12 S10 C14 S12 -171.0(10) . . . . ?
C15 S12 C14 C13 0.6(12) . . . . ?
C15 S12 C14 S10 179.8(9) . . . . ?
C13 S11 C15 C16 176.8(13) . . . . ?
C13 S11 C15 S12 0.8(9) . . . . ?
C14 S12 C15 C16 -176.9(13) . . . . ?
C14 S12 C15 S11 -0.8(9) . . . . ?
S11 C15 C16 S13 3(2) . . . . ?
S12 C15 C16 S13 179.0(8) . . . . ?
S11 C15 C16 S14 -178.6(7) . . . . ?
S12 C15 C16 S14 -3.0(19) . . . . ?
C17 S13 C16 C15 177.6(13) . . . . ?
C17 S13 C16 S14 -0.6(9) . . . . ?
C18 S14 C16 C15 -178.0(13) . . . . ?
C18 S14 C16 S13 0.2(9) . . . . ?
C16 S13 C17 C18 0.9(13) . . . . ?
C16 S13 C17 S15 -177.9(9) . . . . ?
C19 S15 C17 C18 -24.4(16) . . . . ?
C19 S15 C17 S13 154.3(11) . . . . ?
S13 C17 C18 S16 -172.0(10) . . . . ?
S15 C17 C18 S16 7(2) . . . . ?
S13 C17 C18 S14 -0.9(16) . . . . ?
S15 C17 C18 S14 177.8(9) . . . . ?
C20 S16 C18 C17 -11.1(18) . . . . ?
C20 S16 C18 S14 178.0(10) . . . . ?
C16 S14 C18 C17 0.4(12) . . . . ?
C16 S14 C18 S16 172.9(9) . . . . ?
C17 S15 C19 C20 52.6(15) . . . . ?
S15 C19 C20 S16 -65.6(18) . . . . ?
C18 S16 C20 C19 39.1(18) . . . . ?
Cr1 O1 C21 O3 165.0(19) . . . . ?
Cr1 O1 C21 C22 -11(2) . . . . ?
Cr1 O2 C22 O4 -175.9(17) . . . . ?
Cr1 O2 C22 C21 -1(2) . . . . ?
O3 C21 C22 O4 7(4) . . . . ?
O1 C21 C22 O4 -177(2) . . . . ?
O3 C21 C22 O2 -168(2) . . . . ?
O1 C21 C22 O2 8(3) . . . . ?
Cr1 O5 C23 O6 -177(2) . . . . ?
Cr1 O5 C23 C23 -1(3) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O3 . . . 2.99(2) 0.92(2) 2.458(15) 117.5(3) no
O7 H7A O3 . . 2_555 2.99(2) 0.92(2) 2.458(15) 117.5(3) no
O7 H7B O6 . . 3_445 3.00(3) 0.821(10) 2.388(19) 131.9(12) no
O7 H7B O6 . 2_555 4_545 3.00(3) 0.821(10) 2.388(19) 131.9(12) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
