# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_49_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412475'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C2 H4 N2 S2, C12 H24 O6, 2(H2 O)'
_chemical_formula_sum            'C14 H32 N2 O8 S2'
_chemical_formula_weight         420.551
_chemical_oxdiff_formula         'C26 H40 S2 N2 I2  F4'
_chemical_oxdiff_usercomment     '100K '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.3962(3)
_cell_length_b                   7.7483(3)
_cell_length_c                   10.1053(3)
_cell_angle_alpha                74.404(3)
_cell_angle_beta                 72.510(3)
_cell_angle_gamma                75.828(3)
_cell_volume                     523.46(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7895
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3950
_cell_measurement_theta_min      4.6880
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  0.291
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             227.443
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -2 0.0714
0 -4 -4 0.0800
-3 -5 -3 0.0942
-4 -3 0 0.0968
-4 -1 1 0.1011
-2 3 4 0.0885
2 5 4 0.0739
1 -2 -6 0.0602
2 -2 5 0.0620
-3 3 -4 0.0744
-1 0 -6 0.0602
0 1 6 0.0753
-3 -3 3 0.0976
2 5 0 0.0554
-5 -1 -3 0.0833
-3 -3 -6 0.0863
5 2 4 0.0409
3 -2 -2 0.0563
-4 0 -4 0.0774
4 -1 2 0.0325
0 -1 6 0.0626
1 -3 4 0.0674

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9647 0.3616 -1.8988 -0.1607 -0.6690 0.7257
-0.1668 -4.2671 -4.2604 0.0994 0.4170 0.9034
-2.8755 -4.5881 -3.0386 0.2107 0.8809 0.4239
-4.3049 -2.5259 -0.1158 0.2209 0.9215 -0.3194
-4.2502 -1.4247 0.9769 0.1948 0.8120 -0.5502
-1.6631 3.0148 4.0288 -0.0016 -0.0090 -1.0000
1.5742 4.6996 3.8968 -0.1630 -0.6823 -0.7126
0.7083 -2.0420 -5.6787 -0.3919 0.0946 0.9151
2.0807 -1.6838 5.0116 0.9724 -0.2329 -0.0092
-2.5095 2.5289 -3.5399 -0.9277 0.2220 -0.3003
-1.0280 0.0735 -6.2891 -0.8537 0.2049 0.4787
0.4354 0.7090 6.3843 0.7258 -0.1744 -0.6654
-2.8625 -2.5553 2.6771 0.6339 0.6683 -0.3892
1.8224 4.7055 -0.0430 -0.6606 -0.6971 -0.2785
-4.7104 -1.2554 -3.1277 -0.3735 0.9008 -0.2212
-3.1489 -3.1216 -5.5099 -0.3397 0.8183 0.4637
4.5864 1.6695 3.7152 0.3814 -0.9195 0.0956
3.3396 -1.9436 -2.0274 0.1531 -0.3704 0.9162
-4.0565 0.2248 -4.1830 -0.7122 0.6753 -0.1917
4.1435 -1.1780 2.3768 0.6291 -0.5968 0.4981
-0.1301 -1.0238 5.6637 0.8783 0.0699 -0.4730
0.8703 -2.9399 4.0206 0.9950 0.0788 0.0615

_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9811
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9294
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9811
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.63
_diffrn_reflns_theta_min         4.69
_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 0.9989
_diffrn_measured_fraction_theta_max 0.9811
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  50.00   0.50    1.00    --    0.00  70.00  62.00   52
  2  ω    -95.00 -43.00   0.50    1.00    --    0.00-178.00-120.00  104
  3  ω    -18.00  36.00   0.50    1.00    --    0.00 -70.00 -69.00  108
  4  ω    -66.00 -40.00   0.50    1.00    --    0.00 -70.00 -69.00   52
  5  ω    -80.00 -14.00   0.50    1.00    --    0.00 -77.00 -90.00  132
  6  ω    -83.00 -41.00   0.50    1.00    --    0.00-178.00  30.00   84
  7  ω    -37.00  11.00   0.50    1.00    --    0.00  70.00  62.00   96
  8  ω    -33.00  -6.00   0.50    1.00    --   22.00 111.00 -89.91   54
  9  ω    -22.00   3.00   0.50    1.00    --   34.00 104.00-104.43   50
 10  ω    -17.00   8.00   0.50    1.00    --   38.00 102.00 169.92   50
 11  ω     11.00  37.00   0.50    1.00    --   42.00  81.00 -33.50   52
 12  ω      8.00  33.00   0.50    1.00    --   58.00  93.00  76.40   50
 13  ω      8.00  33.00   0.50    1.00    --   58.00  93.00 -83.97   50
 14  ω     17.00  42.00   0.50    1.00    --   62.00  85.00 -62.28   50
 15  ω     15.00  42.00   0.50    1.00    --   62.00  89.00  -6.17   54
 16  ω     14.00  39.00   0.50    1.00    --   62.00  88.00  59.43   50
 17  ω     12.00  42.00   0.50    1.00    --   62.00  92.00-170.95   60
 18  ω     15.00  41.00   0.50    1.00    --   62.00  89.00 150.58   52
 19  ω    -13.00  69.00   0.50    1.00    --   66.57 -70.00 -69.00  164
 20  ω     63.00 115.00   0.50    1.00    --   66.57  70.00  62.00  104
 21  ω     75.00 108.00   0.50    1.00    --   66.57  77.00-180.00   66
 22  ω    -13.00 108.00   0.50    1.00    --   66.57 -45.00-150.00  242
 23  ω     72.00 104.00   0.50    1.00    --   66.57 -94.00  60.00   64
 24  ω     52.00 100.00   0.50    1.00    --   66.57 -61.00 120.00   96
 25  ω     26.00  59.00   0.50    1.00    --   66.57  77.00 120.00   66
 26  ω     68.00  94.00   0.50    1.00    --   66.57 -61.00   0.00   52
 27  ω     53.00 106.00   0.50    1.00    --   66.57 -94.00 -60.00  106
 28  ω     25.00  51.00   0.50    1.00    --   66.57  77.00-120.00   52
 29  ω     35.00  73.00   0.50    1.00    --   66.57  77.00  90.00   76
 30  ω      4.00  45.00   0.50    1.00    --   66.57 -61.00 120.00   82
 31  ω     32.00  57.00   0.50    1.00    --   66.57  77.00-180.00   50
 32  ω    -11.00  66.00   0.50    1.00    --   66.57 -61.00   0.00  154
 33  ω     43.00 108.00   0.50    1.00    --   70.00  77.00 -22.72  130
 34  ω     31.00 103.00   0.50    1.00    --   74.00  77.00 -85.96  144
 35  ω     40.00  92.00   0.50    1.00    --   78.00  67.00-106.68  104
 36  ω     36.00  76.00   0.50    1.00    --   78.00  76.00 -40.47   80
 37  ω     74.00 100.00   0.50    1.00    --   78.00  76.00 140.63   52
 38  ω     37.00  63.00   0.50    1.00    --   78.00  76.00 140.63   52
 39  ω     99.00 156.00   0.50    1.00    --   78.00  67.00-106.68  114
 40  ω     42.00  71.00   0.50    1.00    --   82.00  76.00  51.82   58
 41  ω     42.00  67.00   0.50    1.00    --   82.00  77.00  -5.69   50
 42  ω     73.00  99.00   0.50    1.00    --   82.00  77.00  -5.69   52
 43  ω     47.00  73.00   0.50    1.00    --   86.00  74.00  18.91   52
 44  ω     46.00  76.00   0.50    1.00    --   86.00  75.00 138.02   60
 45  ω     47.00  72.00   0.50    1.00    --   86.00  75.00-159.87   50
 46  ω     47.00 105.00   0.50    1.00    --   90.00  77.00 100.15  116
 47  ω    119.00 173.00   0.50    1.00    --   94.00  65.00 -35.96  108
 48  ω     57.00 102.00   0.50    1.00    --   94.00  65.00 -35.96   90
 49  ω     51.00  77.00   0.50    1.00    --   94.00  77.00-135.06   52
 50  ω     52.00  81.00   0.50    1.00    --   94.00  76.00 167.65   58
 51  ω     84.00 109.00   0.50    1.00    --   94.00  77.00-135.06   50
 52  ω     73.00 130.00   0.50    1.00    --   98.00  64.00-147.71  114
 53  ω     57.00  97.00   0.50    1.00    --   98.00  72.00  71.01   80
 54  ω    133.00 176.00   0.50    1.00    --   98.00  64.00-147.71   86
 55  ω     60.00  85.00   0.50    1.00    --  102.00  75.00 139.13   50
 56  ω    110.00 167.00   0.50    1.00    --  102.00  67.00 133.61  114
 57  ω     66.00  91.00   0.50    1.00    --  102.00  67.00 133.61   50
 58  ω     60.00 101.00   0.50    1.00    --  102.00  74.00-100.96   82
 59  ω     60.00  85.00   0.50    1.00    --  102.00  76.00   3.71   50
 60  ω    112.00 137.00   0.50    1.00    --  102.00  67.00  48.59   50
 61  ω     65.00  91.00   0.50    1.00    --  102.00  67.00  48.59   52
 62  ω     61.00  99.00   0.50    1.00    --  102.00  76.00  21.53   76
 63  ω     49.00 107.00   0.50    1.00    --  121.75 -70.00 -69.00  116
 64  ω    124.00 150.00   0.50    1.00    --  121.75 -70.00 -69.00   52
 65  ω    134.00 170.00   0.50    1.00    --  121.75  70.00  62.00   72
 66  ω     87.00 128.00   0.50    1.00    --  121.75  70.00  62.00   82
 67  ω     68.00 102.00   0.50    1.00    --  121.75 -91.00 -90.00   68
 68  ω     86.00 115.00   0.50    1.00    --  121.75  50.00  60.00   58
 69  ω     52.00  89.00   0.50    1.00    --  121.75 -91.00-120.00   74
 70  ω    131.00 158.00   0.50    1.00    --  121.75  63.00 150.00   54
 71  ω     85.00 117.00   0.50    1.00    --  121.75  63.00 150.00   64
 72  ω     68.00 107.00   0.50    1.00    --  121.75-111.00  53.21   78
 73  ω    119.00 174.00   0.50    1.00    --  121.75 -37.00  90.00  110
 74  ω     35.00 109.00   0.50    1.00    --  121.75 -37.00  90.00  148
 75  ω    132.00 157.00   0.50    1.00    --  121.75 -50.00-120.00   50
 76  ω     95.00 123.00   0.50    1.00    --  121.75 -50.00-120.00   56
 77  ω     47.00  81.00   0.50    1.00    --  121.75 -50.00-120.00   68
 78  ω     90.00 135.00   0.50    1.00    --  121.75  50.00 120.00   90
 79  ω     88.00 131.00   0.50    1.00    --  121.75  50.00 -30.00   86
 80  ω    128.00 176.00   0.50    1.00    --  121.75  63.00-120.00   96
 81  ω    124.00 175.00   0.50    1.00    --  121.75  61.00 -59.54  102
 82  ω    142.00 168.00   0.50    1.00    --  121.75  50.00 -90.00   52
 83  ω     92.00 121.00   0.50    1.00    --  121.75  63.00-150.00   58
 84  ω     85.00 151.00   0.50    1.00    --  121.75 -50.00 -30.00  132
 85  ω     86.00 117.00   0.50    1.00    --  121.75  61.00 -59.54   62
 86  ω     41.00  78.00   0.50    1.00    --  121.75 -50.00 -30.00   74
 87  ω    128.00 158.00   0.50    1.00    --  121.75 -63.00 120.00   60
 88  ω     87.00 140.00   0.50    1.00    --  121.75  50.00 -90.00  106
 89  ω     98.00 124.00   0.50    1.00    --  121.75 -63.00 120.00   52
 90  ω    153.00 178.00   0.50    1.00    --  121.75  63.00-180.00   50
 91  ω     88.00 118.00   0.50    1.00    --  121.75  63.00-180.00   60
 92  ω    126.00 175.00   0.50    1.00    --  121.75  63.00 -30.00   98
 93  ω     89.00 116.00   0.50    1.00    --  121.75  63.00 -30.00   54
 94  ω    139.00 177.00   0.50    1.00    --  121.75  50.00-180.00   76
 95  ω     83.00 118.00   0.50    1.00    --  121.75  50.00-180.00   70
 96  ω    134.00 172.00   0.50    1.00    --  121.75  50.00-150.00   76
 97  ω     94.00 120.00   0.50    1.00    --  121.75  63.00 120.00   52
 98  ω     61.00 107.00   0.50    1.00    --  121.75-103.00-149.40   92
 99  ω    130.00 178.00   0.50    1.00    --  121.75  50.00  30.00   96
100  ω     88.00 120.00   0.50    1.00    --  121.75  63.00-120.00   64
101  ω     89.00 120.00   0.50    1.00    --  121.75  50.00-150.00   62
102  ω     52.00  93.00   0.50    1.00    --  121.75 -91.00 120.00   82
103  ω     83.00 125.00   0.50    1.00    --  121.75  50.00  30.00   84
104  ω    141.00 170.00   0.50    1.00    --  121.75  50.00 120.00   58
105  ω     57.00 105.00   0.50    1.00    --  121.75 -91.00 150.00   96
106  ω    125.00 169.00   0.50    1.00    --  121.75  63.00  90.00   88
107  ω     86.00 112.00   0.50    1.00    --  121.75  63.00  90.00   52
108  ω     59.00 102.00   0.50    1.00    --  121.75 -91.00  90.00   86
109  ω     78.00 149.00   0.50    1.00    --  121.75  37.00  30.00  142
110  ω     76.00 102.00   0.50    1.00    --  121.75 -91.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348330000
_diffrn_orient_matrix_UB_12      -0.1527125000
_diffrn_orient_matrix_UB_13      0.1282693000
_diffrn_orient_matrix_UB_21      -0.1642358000
_diffrn_orient_matrix_UB_22      -0.0846065000
_diffrn_orient_matrix_UB_23      -0.0067188000
_diffrn_orient_matrix_UB_31      0.1451805000
_diffrn_orient_matrix_UB_32      -0.1163453000
_diffrn_orient_matrix_UB_33      -0.1012087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2136
_reflns_number_total             2186
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3689
_refine_diff_density_min         -0.1650
_refine_diff_density_rms         0.0455
_refine_ls_d_res_high            0.7893
_refine_ls_d_res_low             9.4208
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.0517
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0887
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,
 H35b), C36(H36a,H36b)
2.b X=CH2 refined with riding coordinates:
 N11(H11a,H11b)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S11 S 1.05131(4) 0.20560(3) 0.06456(3) 0.03562(12) Uani 1.000000 .
N11 N 0.84525(13) 0.48995(13) 0.17362(10) 0.0327(2) Uani 1.000000 .
H11a H 0.80799(13) 0.60822(13) 0.16685(10) 0.0393(3) Uiso 1.000000 R
H11b H 0.80087(13) 0.41431(13) 0.25268(10) 0.0393(3) Uiso 1.000000 R
C11 C 0.96739(15) 0.42616(14) 0.06545(11) 0.0306(2) Uani 1.000000 .
O31 O 0.31191(12) 0.61092(11) 0.28522(8) 0.0346(2) Uani 1.000000 .
O32 O 0.29393(11) 0.26295(11) 0.47727(9) 0.0356(2) Uani 1.000000 .
O33 O 0.40352(11) 0.19023(10) 0.73143(8) 0.03271(19) Uani 1.000000 .
C31 C 0.38214(18) 0.74254(16) 0.16272(12) 0.0368(3) Uani 1.000000 .
H31a H 0.49628(18) 0.68330(16) 0.09904(12) 0.0441(3) Uiso 1.000000 R
H31b H 0.28153(18) 0.79742(16) 0.10998(12) 0.0441(3) Uiso 1.000000 R
C32 C 0.29726(17) 0.45071(16) 0.24811(13) 0.0361(3) Uani 1.000000 .
H32a H 0.23271(17) 0.48477(16) 0.16962(13) 0.0433(3) Uiso 1.000000 R
H32b H 0.42765(17) 0.38101(16) 0.21546(13) 0.0433(3) Uiso 1.000000 R
C33 C 0.18347(17) 0.33518(16) 0.37504(13) 0.0360(3) Uani 1.000000 .
H33a H 0.15395(17) 0.23474(16) 0.34633(13) 0.0432(3) Uiso 1.000000 R
H33b H 0.06030(17) 0.40965(16) 0.41624(13) 0.0432(3) Uiso 1.000000 R
C34 C 0.19641(17) 0.15311(16) 0.60387(13) 0.0367(3) Uani 1.000000 .
H34a H 0.08803(17) 0.23035(16) 0.65827(13) 0.0440(3) Uiso 1.000000 R
H34b H 0.14408(17) 0.06279(16) 0.57973(13) 0.0440(3) Uiso 1.000000 R
C35 C 0.33931(17) 0.05737(15) 0.69097(12) 0.0355(3) Uani 1.000000 .
H35a H 0.45032(17) -0.01538(15) 0.63473(12) 0.0426(3) Uiso 1.000000 R
H35b H 0.27806(17) -0.02617(15) 0.77663(12) 0.0426(3) Uiso 1.000000 R
C36 C 0.56423(18) 0.11199(16) 0.79067(12) 0.0361(3) Uani 1.000000 .
H36a H 0.53110(18) 0.01150(16) 0.87292(12) 0.0433(3) Uiso 1.000000 R
H36b H 0.67434(18) 0.06176(16) 0.71908(12) 0.0433(3) Uiso 1.000000 R
O90 O 0.68098(13) 0.30641(12) 0.44910(9) 0.0359(2) Uani 1.000000 .
H90a H 0.686(3) 0.348(2) 0.514(2) 0.052(5) Uiso 1.000000 .
H90b H 0.565(3) 0.309(2) 0.4593(18) 0.050(4) Uiso 1.000000 .


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
S11 C11 1.6708(11) . ?
N11 H11a 0.8800 . ?
N11 H11b 0.8800 . ?
N11 C11 1.3166(14) . ?
C11 C11 1.538(2) 2_765 ?
O31 C31 1.4270(14) . ?
O31 C32 1.4261(13) . ?
O32 C33 1.4214(14) . ?
O32 C34 1.4289(14) . ?
O33 C35 1.4265(13) . ?
O33 C36 1.4207(14) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C36 1.5055(16) 2_666 ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.5025(17) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.5054(16) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
O90 H90a 0.817(19) . ?
O90 H90b 0.827(19) . ?

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
H11b N11 H11a 120.0 . . ?
C11 N11 H11a 120.0 . . ?
C11 N11 H11b 120.0 . . ?
N11 C11 S11 124.92(8) . . ?
C11 C11 S11 120.79(10) 2_765 . ?
C11 C11 N11 114.29(11) 2_765 . ?
C32 O31 C31 111.65(9) . . ?
C34 O32 C33 113.15(9) . . ?
C36 O33 C35 111.56(8) . . ?
H31a C31 O31 109.91(6) . . ?
H31b C31 O31 109.91(6) . . ?
H31b C31 H31a 108.3 . . ?
C36 C31 O31 108.87(9) 2_666 . ?
C36 C31 H31a 109.91(7) 2_666 . ?
C36 C31 H31b 109.91(6) 2_666 . ?
H32a C32 O31 109.77(6) . . ?
H32b C32 O31 109.77(6) . . ?
H32b C32 H32a 108.2 . . ?
C33 C32 O31 109.53(9) . . ?
C33 C32 H32a 109.77(6) . . ?
C33 C32 H32b 109.77(6) . . ?
C32 C33 O32 108.76(9) . . ?
H33a C33 O32 109.94(6) . . ?
H33a C33 C32 109.94(6) . . ?
H33b C33 O32 109.94(6) . . ?
H33b C33 C32 109.94(6) . . ?
H33b C33 H33a 108.3 . . ?
H34a C34 O32 110.10(6) . . ?
H34b C34 O32 110.10(6) . . ?
H34b C34 H34a 108.4 . . ?
C35 C34 O32 108.00(9) . . ?
C35 C34 H34a 110.10(6) . . ?
C35 C34 H34b 110.10(6) . . ?
C34 C35 O33 108.91(9) . . ?
H35a C35 O33 109.90(6) . . ?
H35a C35 C34 109.90(6) . . ?
H35b C35 O33 109.90(6) . . ?
H35b C35 C34 109.90(6) . . ?
H35b C35 H35a 108.3 . . ?
C31 C36 O33 108.64(9) 2_666 . ?
H36a C36 O33 109.96(6) . . ?
H36a C36 C31 109.96(6) . 2_666 ?
H36b C36 O33 109.96(6) . . ?
H36b C36 C31 109.96(7) . 2_666 ?
H36b C36 H36a 108.3 . . ?
H90b O90 H90a 105.6(17) . . ?

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
S11 C11 C11 S11 180.00(9) . . 2_765 2_765 ?
S11 C11 C11 N11 0.58(8) . . 2_765 2_765 ?
N11 C11 C11 N11 -180.00(13) . . 2_765 2_765 ?
O31 C31 C36 O33 66.85(10) . . 2_666 2_666 ?
O31 C32 C33 O32 -69.06(9) . . . . ?
O32 C34 C35 O33 63.23(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.432
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_42_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412477'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C6 F4 I2, 2(C6 H5 N3 O4), C20 H36 O6'
_chemical_formula_sum            'C38 H46 F4 I2 N6 O14'
_chemical_formula_weight         1140.623
_chemical_oxdiff_formula         'C38 H49 N3 O4 F4 I2'
_chemical_oxdiff_usercomment     '100K '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.29566 6.85062 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5860(3)
_cell_length_b                   11.3120(4)
_cell_length_c                   11.3900(4)
_cell_angle_alpha                68.084(3)
_cell_angle_beta                 66.508(3)
_cell_angle_gamma                64.091(3)
_cell_volume                     1091.91(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10319
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.8540
_cell_measurement_theta_min      4.3650
_exptl_absorpt_coefficient_mu    12.103
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             572.487
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -5 -4 0.1070
1 0 -6 0.1329
6 4 0 0.1284
6 5 2 0.1233
4 3 7 0.0768
2 2 7 0.0753
-2 -6 -5 0.1179
-5 -2 -6 0.0920
-4 2 -4 0.0908
-3 5 0 0.0958
2 6 5 0.0889
4 -2 4 0.0535
0 5 -2 0.0882
-1 -7 0 0.0830
-3 1 -6 0.0864
2 7 1 0.0968
-6 -3 -6 0.0919
-5 1 0 0.1240
-6 -1 -4 0.1014
-1 2 -6 0.0786
-4 -3 -7 0.0952
6 0 1 0.1111

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
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
-6.4102 -5.2526 -4.0495 -0.1452 -0.6044 0.7833
0.6212 -0.1234 -6.3760 0.1748 0.7314 0.6592
5.7436 4.3354 -0.3412 0.2244 0.9361 -0.2707
6.4201 5.0863 2.1897 0.1898 0.7908 -0.5819
3.6966 3.4914 7.2832 -0.0337 -0.1433 -0.9891
2.1288 2.3061 7.3561 -0.0945 -0.3968 -0.9130
-1.8624 -6.4012 -5.2913 -0.6355 0.1528 0.7568
-4.9794 -1.6842 -6.4659 0.3825 -0.0909 0.9195
-4.3156 2.1607 -3.8017 0.8199 -0.1960 0.5379
-2.5701 4.8609 -0.4849 0.9705 -0.2324 0.0647
1.6302 6.4555 5.0559 0.6713 -0.1614 -0.7234
4.3649 -2.0373 3.9188 -0.8093 0.1934 -0.5546
-0.3894 5.3473 -2.3773 0.9444 0.2804 0.1716
-1.2619 -6.8140 -0.2446 -0.9391 -0.2786 0.2011
-2.9855 1.2391 -5.9424 0.6542 0.1947 0.7309
1.7754 7.0950 1.1139 0.9085 0.2694 -0.3195
-5.9628 -2.7642 -5.8221 0.2698 -0.3164 0.9095
-5.3488 1.4091 0.0570 0.6391 -0.7477 0.1802
-6.4113 -1.3011 -3.9913 0.4607 -0.5395 0.7047
-1.0439 2.3956 -5.5685 0.6638 0.4561 0.5927
-4.0754 -3.0345 -7.2045 0.1311 0.0892 0.9873
6.1645 0.0583 1.2007 -0.5260 0.7639 -0.3739

_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9815
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22539
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9815
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.42
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9815
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  29.00   0.50    0.05    --    0.00  60.00 -41.00  124
  2  ω    -95.00 -53.00   0.50    0.05    --    0.00-178.00-180.00   84
  3  ω     32.00  70.00   0.50    0.05    --    0.00  60.00 -41.00   76
  4  ω    -70.00 -20.00   0.50    0.05    --    0.00 -77.00 150.00  100
  5  ω    -34.00  34.00   0.50    0.05    --    0.00 -60.00 179.00  136
  6  ω    -69.00 -41.00   0.50    0.05    --    0.00 -60.00 179.00   56
  7  ω    -93.00 -41.00   0.50    0.05    --    0.00-178.00  30.00  104
  8  ω    -44.00  -7.00   0.50    0.05    --   14.00 109.00 -79.49   74
  9  ω    -37.00 -11.00   0.50    0.05    --   22.00 112.00 -40.29   52
 10  ω    -22.00   3.00   0.50    0.05    --   34.00 104.00 -21.36   50
 11  ω      7.00  41.00   0.50    0.05    --   38.00  85.00-132.36   68
 12  ω      2.00  27.00   0.50    0.05    --   54.00  96.00 -11.15   50
 13  ω     14.00  43.00   0.50    0.05    --   54.00  85.00  96.09   58
 14  ω      8.00  33.00   0.50    0.05    --   58.00  93.00  71.21   50
 15  ω     14.00  40.00   0.50    0.05    --   62.00  89.00 -88.93   52
 16  ω     16.00  41.00   0.50    0.05    --   66.00  92.00 137.32   50
 17  ω     16.00  41.00   0.50    0.05    --   66.00  92.00-179.44   50
 18  ω     17.00  42.00   0.50    0.05    --   66.00  90.00  74.41   50
 19  ω     16.00  41.00   0.50    0.05    --   66.00  92.00-128.77   50
 20  ω     32.00  98.00   0.50    0.05    --   66.60  60.00 -41.00  132
 21  ω    106.00 144.00   0.50    0.05    --   66.60  60.00 -41.00   76
 22  ω      5.00 102.00   0.50    0.05    --   66.60 -60.00 179.00  194
 23  ω    -21.00 135.00   0.50    0.05    --   66.60 -30.00-180.00  312
 24  ω     60.00 101.00   0.50    0.05    --   66.60 -94.00 -90.00   82
 25  ω     56.00  81.00   0.50    0.05    --   66.60 -94.00 -30.00   50
 26  ω     52.00 104.00   0.50    0.05    --   66.60 -94.00  60.00  104
 27  ω     24.00 109.00   0.50    0.05    --   66.60  77.00 -30.00  170
 28  ω    -17.00 108.00   0.50    0.05    --   66.60 -45.00 -60.00  250
 29  ω     62.00 108.00   0.50    0.05    --   66.60 -77.00   0.00   92
 30  ω     32.00  57.00   0.50    0.05    --   66.60 -77.00   0.00   50
 31  ω     33.00  66.00   0.50    0.05    --   74.00  76.00 -93.60   66
 32  ω     36.00  62.00   0.50    0.05    --   78.00  76.00  31.52   52
 33  ω     81.00 108.00   0.50    0.05    --   78.00  77.00-149.11   54
 34  ω     38.00  64.00   0.50    0.05    --   78.00  74.00  -4.75   52
 35  ω     37.00  72.00   0.50    0.05    --   78.00  77.00-149.11   70
 36  ω     40.00  66.00   0.50    0.05    --   82.00  76.00 153.84   52
 37  ω     43.00 109.00   0.50    0.05    --   82.00  77.00-179.96  132
 38  ω     40.00  66.00   0.50    0.05    --   82.00  77.00 -52.93   52
 39  ω     41.00  83.00   0.50    0.05    --   82.00  77.00  75.88   84
 40  ω     40.00  65.00   0.50    0.05    --   82.00  74.00 -85.68   50
 41  ω     44.00  70.00   0.50    0.05    --   86.00  75.00  -4.99   52
 42  ω     99.00 169.00   0.50    0.05    --   86.00  73.00-132.56  140
 43  ω     45.00  87.00   0.50    0.05    --   86.00  73.00-132.56   84
 44  ω     43.00  68.00   0.50    0.05    --   86.00  77.00 126.13   50
 45  ω     43.00  73.00   0.50    0.05    --   86.00  77.00  98.16   60
 46  ω     47.00  72.00   0.50    0.05    --   90.00  77.00  46.83   50
 47  ω     83.00 109.00   0.50    0.05    --   90.00  75.00 158.12   52
 48  ω     48.00  79.00   0.50    0.05    --   90.00  75.00 158.12   62
 49  ω     79.00 108.00   0.50    0.05    --   90.00  77.00 -61.02   58
 50  ω     48.00  74.00   0.50    0.05    --   90.00  77.00 -61.02   52
 51  ω     52.00  87.00   0.50    0.05    --   94.00  77.00 109.76   70
 52  ω     53.00  93.00   0.50    0.05    --   94.00  76.00-164.16   80
 53  ω     52.00  78.00   0.50    0.05    --   94.00  74.00  14.03   52
 54  ω     56.00  81.00   0.50    0.05    --   98.00  74.00 -46.51   50
 55  ω     59.00 100.00   0.50    0.05    --   98.00  69.00  66.06   82
 56  ω    144.00 170.00   0.50    0.05    --   98.00  71.00 138.29   52
 57  ω     59.00  87.00   0.50    0.05    --   98.00  71.00 138.29   56
 58  ω     60.00  89.00   0.50    0.05    --  102.00  74.00  35.03   58
 59  ω    146.00 171.00   0.50    0.05    --  106.00  71.00 -81.28   50
 60  ω     70.00  96.00   0.50    0.05    --  106.00  71.00 -81.28   52
 61  ω    133.00 159.00   0.50    0.05    --  106.00  73.00   3.71   52
 62  ω     65.00  90.00   0.50    0.05    --  106.00  73.00   3.71   50
 63  ω     71.00 101.00   0.50    0.05    --  110.00  71.00-105.91   60
 64  ω     71.00  97.00   0.50    0.05    --  110.00  70.00  95.35   52
 65  ω     68.00  99.00   0.50    0.05    --  110.00  76.00-128.76   62
 66  ω    106.00 132.00   0.50    0.05    --  110.00  70.00  95.35   52
 67  ω    108.00 176.00   0.50    0.05    --  110.00  71.00-105.91  136
 68  ω    126.00 176.00   0.50    0.05    --  114.00  71.00 -56.71  100
 69  ω     74.00 100.00   0.50    0.05    --  114.00  71.00 -56.71   52
 70  ω     78.00 141.00   0.50    0.05    --  114.00  71.00-166.27  126
 71  ω     77.00 117.00   0.50    0.05    --  118.00  48.00 -39.74   80
 72  ω     76.00 101.00   0.50    0.05    --  118.00  76.00  96.71   50
 73  ω    145.00 177.00   0.50    0.05    --  121.75  60.00 -41.00   64
 74  ω     87.00 139.00   0.50    0.05    --  121.75  60.00 -41.00  104
 75  ω     99.00 156.00   0.50    0.05    --  121.75 -60.00 179.00  114
 76  ω     47.00  93.00   0.50    0.05    --  121.75 -60.00 179.00   92
 77  ω    116.00 168.00   0.50    0.05    --  121.75  50.00  90.00  104
 78  ω     83.00 112.00   0.50    0.05    --  121.75  50.00  90.00   58
 79  ω    126.00 173.00   0.50    0.05    --  121.75 -37.00-180.00   94
 80  ω     35.00 106.00   0.50    0.05    --  121.75 -37.00-180.00  142
 81  ω     85.00 164.00   0.50    0.05    --  121.75  63.00   0.00  158
 82  ω     56.00 105.00   0.50    0.05    --  121.75 -91.00  60.00   98
 83  ω     99.00 174.00   0.50    0.05    --  121.75  63.00 -90.00  150
 84  ω     51.00 100.00   0.50    0.05    --  121.75 -91.00  30.00   98
 85  ω     86.00 139.00   0.50    0.05    --  121.75  63.00  60.00  106
 86  ω     57.00 104.00   0.50    0.05    --  121.75 -91.00-180.00   94
 87  ω     85.00 173.00   0.50    0.05    --  121.75  64.00 107.43  176
 88  ω    126.00 158.00   0.50    0.05    --  121.75  37.00-150.00   64
 89  ω     67.00  93.00   0.50    0.05    --  121.75 -91.00  90.00   52
 90  ω     74.00 100.00   0.50    0.05    --  121.75  37.00-150.00   52
 91  ω     51.00  96.00   0.50    0.05    --  121.75 -91.00 -60.00   90
 92  ω     86.00 176.00   0.50    0.05    --  121.75  65.00 -31.18  180
 93  ω     79.00 105.00   0.50    0.05    --  121.75  77.00  19.72   52
 94  ω     68.00 122.00   0.50    0.05    --  121.75 -63.00  60.00  108
 95  ω    129.00 162.00   0.50    0.05    --  121.75 -50.00 120.00   66
 96  ω     76.00 101.00   0.50    0.05    --  121.75 -50.00 120.00   50
 97  ω     40.00  66.00   0.50    0.05    --  121.75 -50.00 120.00   52
 98  ω     83.00 137.00   0.50    0.05    --  121.75  50.00 -90.00  108
 99  ω     60.00 107.00   0.50    0.05    --  121.75-104.00 165.92   94
100  ω     48.00 105.00   0.50    0.05    --  121.75 -91.00-120.00  114
101  ω    136.00 175.00   0.50    0.05    --  121.75  63.00 150.00   78
102  ω     85.00 160.00   0.50    0.05    --  121.75  63.00-150.00  150
103  ω     85.00 118.00   0.50    0.05    --  121.75  63.00-180.00   66
104  ω     98.00 160.00   0.50    0.05    --  121.75 -50.00 -60.00  124
105  ω     44.00  85.00   0.50    0.05    --  121.75 -50.00 -60.00   82
106  ω     85.00 131.00   0.50    0.05    --  121.75  63.00 150.00   92
107  ω    106.00 144.00   0.50    0.05    --  121.75 -50.00 -30.00   76
108  ω    147.00 173.00   0.50    0.05    --  121.75  63.00  60.00   52
109  ω     40.00  89.00   0.50    0.05    --  121.75 -50.00 -30.00   98
110  ω     84.00 156.00   0.50    0.05    --  121.75  50.00  30.00  144
111  ω     65.00 106.00   0.50    0.05    --  121.75 -91.00 -30.00   82
112  ω    115.00 174.00   0.50    0.05    --  121.75  37.00-180.00  118
113  ω     72.00  98.00   0.50    0.05    --  121.75  37.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0793558000
_diffrn_orient_matrix_UB_12      0.1538888000
_diffrn_orient_matrix_UB_13      -0.0381251000
_diffrn_orient_matrix_UB_21      0.1434383000
_diffrn_orient_matrix_UB_22      0.0179451000
_diffrn_orient_matrix_UB_23      -0.1010811000
_diffrn_orient_matrix_UB_31      -0.0396538000
_diffrn_orient_matrix_UB_32      -0.0183279000
_diffrn_orient_matrix_UB_33      -0.1068946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4461
_reflns_number_total             4573
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.5500
_refine_diff_density_min         -1.5751
_refine_diff_density_rms         0.1803
_refine_ls_d_res_high            0.7899
_refine_ls_d_res_low             10.1368
_refine_ls_goodness_of_fit_ref   1.0417
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.0417
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²+3.8514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1798
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Rotating group:
 N21(H21a,H21b)
2.b Ternary CH refined with riding coordinates:
 C32(H32), C37(H37)
2.c Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b), C36(H36a,H36b), C38(H38a,
 H38b), C39(H39a,H39b)
2.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C26(H26)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
I11 I 0.24424(4) 0.35774(4) 1.04773(4) 0.04859(18) Uani 1.000000 .
F12 F 0.2464(4) 0.5480(4) 1.1977(4) 0.0466(8) Uani 1.000000 .
F13 F 0.4440(4) 0.6536(4) 1.1615(4) 0.0457(8) Uani 1.000000 .
C11 C 0.3966(6) 0.4436(6) 1.0192(6) 0.0385(11) Uani 1.000000 .
C12 C 0.3714(6) 0.5220(6) 1.0989(6) 0.0381(11) Uani 1.000000 .
C13 C 0.4739(7) 0.5772(6) 1.0812(6) 0.0389(11) Uani 1.000000 .
O23A O 0.0710(6) 0.7268(6) 0.7957(5) 0.0597(13) Uani 1.000000 .
O23B O -0.0526(5) 0.7710(5) 0.9870(5) 0.0503(10) Uani 1.000000 .
O25A O 0.1395(5) 0.9407(5) 1.1872(4) 0.0497(10) Uani 1.000000 .
O25B O 0.3389(5) 0.9871(5) 1.0784(4) 0.0466(10) Uani 1.000000 .
N21 N 0.5278(7) 0.8247(7) 0.6671(5) 0.0519(13) Uani 1.000000 .
H21a H 0.5069(18) 0.827(6) 0.5988(19) 0.0622(16) Uiso 1.000000 GR
H21b H 0.559(4) 0.892(4) 0.647(4) 0.0622(16) Uiso 1.000000 GR
N23 N 0.0551(6) 0.7648(5) 0.8895(5) 0.0439(11) Uani 1.000000 .
N25 N 0.2460(5) 0.9444(5) 1.0901(5) 0.0404(10) Uani 1.000000 .
C21 C 0.4041(7) 0.8380(7) 0.7717(6) 0.0439(13) Uani 1.000000 .
C22 C 0.2924(7) 0.7973(6) 0.7784(6) 0.0406(12) Uani 1.000000 .
H22 H 0.3007(7) 0.7640(6) 0.7096(6) 0.0487(14) Uiso 1.000000 R
C23 C 0.1709(6) 0.8069(6) 0.8872(6) 0.0376(11) Uani 1.000000 .
C24 C 0.1497(6) 0.8533(6) 0.9914(6) 0.0389(11) Uani 1.000000 .
H24 H 0.0654(6) 0.8567(6) 1.0654(6) 0.0467(14) Uiso 1.000000 R
C25 C 0.2595(6) 0.8947(6) 0.9812(6) 0.0370(11) Uani 1.000000 .
C26 C 0.3863(6) 0.8883(6) 0.8748(6) 0.0407(12) Uani 1.000000 .
H26 H 0.4590(6) 0.9175(6) 0.8725(6) 0.0489(14) Uiso 1.000000 R
O31 O 0.7558(5) 0.7581(4) 0.4196(4) 0.0399(8) Uani 1.000000 .
O32 O 0.4729(5) 0.7586(5) 0.4643(4) 0.0452(9) Uani 1.000000 .
O33 O 0.2678(5) 1.0195(4) 0.5004(5) 0.0461(9) Uani 1.000000 .
C31 C 0.8586(7) 0.8272(7) 0.3537(7) 0.0457(13) Uani 1.000000 .
C32 C 0.7336(7) 0.7083(6) 0.3309(6) 0.0437(13) Uani 1.000000 .
H32 H 0.7090(7) 0.7841(6) 0.2538(6) 0.0524(15) Uiso 1.000000 R
C33 C 0.8667(8) 0.5910(7) 0.2821(6) 0.0483(14) Uani 1.000000 .
H33a H 0.8462(8) 0.5639(7) 0.2201(6) 0.0579(17) Uiso 1.000000 R
H33b H 0.9518(8) 0.6224(7) 0.2331(6) 0.0579(17) Uiso 1.000000 R
C34 C 0.9050(8) 0.4696(7) 0.3929(7) 0.0521(15) Uani 1.000000 .
H34a H 0.9865(8) 0.3948(7) 0.3555(7) 0.0625(18) Uiso 1.000000 R
H34b H 0.9387(8) 0.4930(7) 0.4482(7) 0.0625(18) Uiso 1.000000 R
C35 C 0.7743(9) 0.4220(7) 0.4790(7) 0.0526(15) Uani 1.000000 .
H35a H 0.7500(9) 0.3852(7) 0.4274(7) 0.0631(18) Uiso 1.000000 R
H35b H 0.8005(9) 0.3485(7) 0.5556(7) 0.0631(18) Uiso 1.000000 R
C36 C 0.6416(8) 0.5379(7) 0.5275(7) 0.0492(14) Uani 1.000000 .
H36a H 0.5570(8) 0.5060(7) 0.5779(7) 0.0591(17) Uiso 1.000000 R
H36b H 0.6621(8) 0.5674(7) 0.5875(7) 0.0591(17) Uiso 1.000000 R
C37 C 0.6027(7) 0.6588(7) 0.4119(6) 0.0433(12) Uani 1.000000 .
H37 H 0.5812(7) 0.6270(7) 0.3532(6) 0.0520(15) Uiso 1.000000 R
C38 C 0.4010(9) 0.8557(7) 0.3693(7) 0.0541(16) Uani 1.000000 .
H38a H 0.4609(9) 0.9131(7) 0.3079(7) 0.0649(19) Uiso 1.000000 R
H38b H 0.3904(9) 0.8089(7) 0.3174(7) 0.0649(19) Uiso 1.000000 R
C39 C 0.2524(7) 0.9433(7) 0.4341(7) 0.0475(14) Uani 1.000000 .
H39a H 0.1935(7) 0.8860(7) 0.4983(7) 0.0570(16) Uiso 1.000000 R
H39b H 0.2007(7) 1.0058(7) 0.3667(7) 0.0570(16) Uiso 1.000000 R
C40 C 0.1334(7) 1.1161(8) 0.5478(7) 0.0478(14) Uani 1.000000 .
H40a H 0.118(6) 1.188(6) 0.486(6) 0.019(12) Uiso 1.000000 .
H31a H 0.848(11) 0.898(10) 0.267(10) 0.07(3) Uiso 1.000000 .
H40b H 0.057(8) 1.070(7) 0.598(7) 0.041(18) Uiso 1.000000 .
H31b H 0.956(8) 0.766(7) 0.322(7) 0.039(17) Uiso 1.000000 .


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
I11 C11 2.089(6) . ?
F12 C12 1.350(7) . ?
F13 C13 1.342(7) . ?
C11 C12 1.372(9) . ?
C11 C13 1.383(8) 2_667 ?
C12 C13 1.390(8) . ?
O23A N23 1.220(7) . ?
O23B N23 1.232(7) . ?
O25A N25 1.228(7) . ?
O25B N25 1.217(7) . ?
N21 H21a 0.8800 . ?
N21 H21b 0.8800 . ?
N21 C21 1.369(8) . ?
N23 C23 1.485(8) . ?
N25 C25 1.478(7) . ?
C21 C22 1.411(9) . ?
C21 C26 1.402(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(8) . ?
C23 C24 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(8) . ?
C25 C26 1.400(8) . ?
C26 H26 0.9500 . ?
O31 C31 1.418(7) . ?
O31 C32 1.457(7) . ?
O32 C37 1.419(8) . ?
O32 C38 1.412(8) . ?
O33 C39 1.431(8) . ?
O33 C40 1.407(8) . ?
C31 C40 1.529(9) 2_676 ?
C31 H31a 1.02(10) . ?
C31 H31b 0.97(7) . ?
C32 H32 1.0000 . ?
C32 C33 1.532(9) . ?
C32 C37 1.536(9) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C33 C34 1.507(10) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.530(11) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C36 1.520(10) . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C37 1.539(9) . ?
C37 H37 1.0000 . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 C39 1.504(10) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 H40a 0.86(6) . ?
C40 H40b 1.01(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 I11 121.3(4) . . ?
C13 C11 I11 120.6(4) 2_667 . ?
C13 C11 C12 118.1(5) 2_667 . ?
C11 C12 F12 121.3(5) . . ?
C13 C12 F12 117.5(5) . . ?
C13 C12 C11 121.2(5) . . ?
C11 C13 F13 120.3(5) 2_667 . ?
C12 C13 F13 119.0(5) . . ?
C12 C13 C11 120.6(6) . 2_667 ?
H21b N21 H21a 109.5 . . ?
C21 N21 H21a 109.0 . . ?
C21 N21 H21b 109.5 . . ?
O23B N23 O23A 123.7(5) . . ?
C23 N23 O23A 118.9(5) . . ?
C23 N23 O23B 117.4(5) . . ?
O25B N25 O25A 124.1(5) . . ?
C25 N25 O25A 117.1(5) . . ?
C25 N25 O25B 118.8(5) . . ?
C22 C21 N21 119.6(6) . . ?
C26 C21 N21 121.7(6) . . ?
C26 C21 C22 118.6(5) . . ?
H22 C22 C21 120.6(3) . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22 120.6(3) . . ?
C22 C23 N23 116.9(5) . . ?
C24 C23 N23 118.3(5) . . ?
C24 C23 C22 124.7(5) . . ?
H24 C24 C23 122.3(3) . . ?
C25 C24 C23 115.4(5) . . ?
C25 C24 H24 122.3(3) . . ?
C24 C25 N25 118.8(5) . . ?
C26 C25 N25 117.5(5) . . ?
C26 C25 C24 123.6(5) . . ?
C25 C26 C21 118.9(6) . . ?
H26 C26 C21 120.6(4) . . ?
H26 C26 C25 120.6(3) . . ?
C32 O31 C31 112.5(5) . . ?
C38 O32 C37 113.7(5) . . ?
C40 O33 C39 111.8(5) . . ?
C40 C31 O31 108.7(5) 2_676 . ?
H31a C31 O31 118(6) . . ?
H31a C31 C40 112(5) . 2_676 ?
H31b C31 O31 111(4) . . ?
H31b C31 C40 107(4) . 2_676 ?
H31b C31 H31a 99(7) . . ?
H32 C32 O31 109.7(3) . . ?
C33 C32 O31 112.9(5) . . ?
C33 C32 H32 109.7(4) . . ?
C37 C32 O31 105.5(5) . . ?
C37 C32 H32 109.7(3) . . ?
C37 C32 C33 109.3(5) . . ?
H33a C33 C32 109.1(4) . . ?
H33b C33 C32 109.1(4) . . ?
H33b C33 H33a 107.8 . . ?
C34 C33 C32 112.7(5) . . ?
C34 C33 H33a 109.1(4) . . ?
C34 C33 H33b 109.1(4) . . ?
H34a C34 C33 109.3(4) . . ?
H34b C34 C33 109.3(4) . . ?
H34b C34 H34a 107.9 . . ?
C35 C34 C33 111.8(6) . . ?
C35 C34 H34a 109.3(4) . . ?
C35 C34 H34b 109.3(4) . . ?
H35a C35 C34 109.4(4) . . ?
H35b C35 C34 109.4(4) . . ?
H35b C35 H35a 108.039197913(14) . . ?
C36 C35 C34 111.0(6) . . ?
C36 C35 H35a 109.4(4) . . ?
C36 C35 H35b 109.4(4) . . ?
H36a C36 C35 109.3(4) . . ?
H36b C36 C35 109.3(4) . . ?
H36b C36 H36a 108.0 . . ?
C37 C36 C35 111.4(6) . . ?
C37 C36 H36a 109.3(4) . . ?
C37 C36 H36b 109.3(3) . . ?
C32 C37 O32 114.5(5) . . ?
C36 C37 O32 107.9(5) . . ?
C36 C37 C32 110.2(5) . . ?
H37 C37 O32 108.0(3) . . ?
H37 C37 C32 108.0(3) . . ?
H37 C37 C36 108.0(3) . . ?
H38a C38 O32 109.4(4) . . ?
H38b C38 O32 109.4(3) . . ?
H38b C38 H38a 108.042002203(15) . . ?
C39 C38 O32 110.9(5) . . ?
C39 C38 H38a 109.4(4) . . ?
C39 C38 H38b 109.4(4) . . ?
C38 C39 O33 109.7(6) . . ?
H39a C39 O33 109.7(3) . . ?
H39a C39 C38 109.7(4) . . ?
H39b C39 O33 109.7(3) . . ?
H39b C39 C38 109.7(4) . . ?
H39b C39 H39a 108.2 . . ?
C31 C40 O33 111.7(5) 2_676 . ?
H40a C40 O33 109(4) . . ?
H40a C40 C31 100(4) . 2_676 ?
H40b C40 O33 109(4) . . ?
H40b C40 C31 106(4) . 2_676 ?
H40b C40 H40a 121(6) . . ?

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
I11 C11 C12 F12 -0.8(5) . . . . ?
I11 C11 C12 C13 178.9(4) . . . . ?
I11 C11 C13 F13 -0.3(5) . . 2_667 2_667 ?
I11 C11 C13 C12 -178.9(4) . . 2_667 2_667 ?
F12 C12 C11 C13 179.1(5) . . . 2_667 ?
F12 C12 C13 F13 -0.4(6) . . . . ?
F12 C12 C13 C11 -179.1(5) . . . 2_667 ?
F13 C13 C11 C12 -179.8(5) . . 2_667 2_667 ?
F13 C13 C12 C11 179.8(5) . . . . ?
C11 C12 C13 C11 1.2(5) . . . 2_667 ?
C11 C13 C12 C11 1.2(6) 2_667 . . . ?
O23A N23 C23 C22 -1.4(7) . . . . ?
O23A N23 C23 C24 178.0(6) . . . . ?
O23B N23 C23 C22 178.9(5) . . . . ?
O23B N23 C23 C24 -1.7(6) . . . . ?
O25A N25 C25 C24 3.1(6) . . . . ?
O25A N25 C25 C26 -175.0(5) . . . . ?
O25B N25 C25 C24 -176.4(5) . . . . ?
O25B N25 C25 C26 5.5(6) . . . . ?
N21 C21 C22 C23 177.6(6) . . . . ?
N21 C21 C26 C25 -177.6(6) . . . . ?
N23 C23 C22 C21 179.2(5) . . . . ?
N23 C23 C24 C25 -178.1(5) . . . . ?
N25 C25 C24 C23 -179.2(5) . . . . ?
N25 C25 C26 C21 178.3(5) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C21 C26 C25 C24 0.4(7) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
O31 C31 C40 O33 -63.2(6) . . 2_676 2_676 ?
O31 C32 C33 C34 60.7(6) . . . . ?
O31 C32 C37 O32 57.4(5) . . . . ?
O31 C32 C37 C36 -64.5(5) . . . . ?
O32 C37 C32 C33 179.1(5) . . . . ?
O32 C37 C36 C35 176.3(5) . . . . ?
O32 C38 C39 O33 63.8(6) . . . . ?
C32 C33 C34 C35 54.6(6) . . . . ?
C32 C37 C36 C35 -58.0(6) . . . . ?
C33 C34 C35 C36 -53.3(6) . . . . ?
C34 C35 C36 C37 55.3(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.735

# start Validation Reply Form
_vrf_PLAT971_42_C1_red1_abs1     
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From I11             4.22 eA-3  
RESPONSE: The error is due to a unaccounted disorder at I-atom, 
which we could not assign
;
# end Validation Reply Form
####################################################################### 
# 
# 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_50_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412476'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '2(C2 H4 N2 S2), C12 H24 O6'
_chemical_formula_sum            'C16 H32 N4 O6 S4'
_chemical_formula_weight         504.720
_chemical_oxdiff_formula         'C20 H40 S2 N2'
_chemical_oxdiff_usercomment     '100 K, yellow block'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.5145(2)
_cell_length_b                   14.7946(3)
_cell_length_c                   10.0414(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.389(2)
_cell_angle_gamma                90
_cell_volume                     1225.22(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12824
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3750
_cell_measurement_theta_min      5.4250
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             540.261
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 1 0.1091
3 -4 -5 0.0700
0 -9 -3 0.0879
-4 -3 5 0.0887
-3 6 5 0.0834
5 4 0 0.0885
1 -6 5 0.0708
-2 -7 4 0.0712
-5 -5 1 0.1078
0 7 -5 0.1002
-5 4 3 0.1206
1 3 -6 0.0977
-5 5 0 0.1247
0 5 6 0.0531

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.1230 9.2347 0.8316 -0.1539 -0.6402 0.7526
3.2212 -4.2403 -5.2531 0.2239 0.9367 0.2692
0.4010 -8.7389 -2.6950 0.2057 0.8576 -0.4714
-4.2276 -3.2329 4.7073 -0.1034 -0.4354 -0.8943
-2.5424 5.9155 4.7846 -0.2324 -0.9711 -0.0545
4.9626 3.7773 -0.2021 0.5911 -0.1404 0.7943
0.6344 -6.1781 4.5904 0.7723 -0.1856 -0.6076
-1.6519 -7.2151 4.1962 0.4264 -0.1032 -0.8986
-4.8405 -4.5374 0.7883 -0.4873 0.1155 -0.8655
-0.0512 6.5765 -4.5827 -0.6981 0.1680 0.6961
-4.8470 3.7488 3.1859 -0.6380 -0.6738 -0.3728
0.7368 2.9649 -6.1630 -0.5572 0.5872 0.5871
-4.5794 4.8777 -0.1330 -0.9378 -0.3312 -0.1041
-0.3532 4.7112 5.5944 0.2326 -0.9716 0.0424

_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9920
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25884
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9920
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         78.00
_diffrn_reflns_theta_min         5.44
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  16.00   0.50    0.05    --    0.00  60.00 123.00  100
  2  ω     81.00 127.00   0.50    0.11    --   66.60  60.00 123.00   92
  3  ω    -12.00  88.00   0.50    0.11    --   66.60 -60.00 -15.00  200
  4  ω     92.00 118.00   0.50    0.11    --  121.75  60.00 123.00   52
  5  ω    113.00 152.00   0.50    0.11    --  121.75 -60.00 -15.00   78
  6  ω     44.00  95.00   0.50    0.11    --  121.75 -60.00 -15.00  102
  7  ω    -84.00 -57.00   0.50    0.05    --    0.00-178.00   0.00   54
  8  ω    -68.00 -29.00   0.50    0.05    --    0.00 -60.00 -15.00   78
  9  ω     21.00  65.00   0.50    0.05    --    0.00  77.00 -60.00   88
 10  ω    -76.00 -39.00   0.50    0.05    --    0.00 178.00-150.00   74
 11  ω     17.00  71.00   0.50    0.05    --    0.00  60.00 123.00  108
 12  ω    -17.00  22.00   0.50    0.05    --    0.00 -60.00 -15.00   78
 13  ω    -94.00 -51.00   0.50    0.05    --    0.00 178.00-180.00   86
 14  ω    -41.00  15.00   0.50    0.05    --    0.00  77.00 -60.00  112
 15  ω    -40.00  -9.00   0.50    0.05    --   18.00 119.00 140.73   62
 16  ω    -10.00  15.00   0.50    0.11    --   38.00 101.00 157.63   50
 17  ω    -12.00  13.00   0.50    0.11    --   42.00 102.00  91.11   50
 18  ω      0.00  33.00   0.50    0.11    --   46.00  89.00  19.91   66
 19  ω      3.00  28.00   0.50    0.11    --   54.00  96.00  48.79   50
 20  ω     10.00  35.00   0.50    0.11    --   58.00  88.00 -27.74   50
 21  ω     14.00  39.00   0.50    0.11    --   62.00  88.00 126.68   50
 22  ω     13.00  42.00   0.50    0.11    --   62.00  91.00 -73.69   58
 23  ω     13.00  38.00   0.50    0.11    --   62.00  90.00  42.36   50
 24  ω     14.00  42.00   0.50    0.11    --   62.00  91.00-137.83   56
 25  ω     14.00  40.00   0.50    0.11    --   62.00  92.00 160.92   52
 26  ω     17.00  42.00   0.50    0.11    --   66.00  90.00  19.02   50
 27  ω     30.00  64.00   0.50    0.11    --   66.60  77.00   0.00   68
 28  ω     71.00 152.00   0.50    0.11    --   66.60  77.00   0.00  162
 29  ω     95.00 146.00   0.50    0.11    --   66.60 125.00-150.00  102
 30  ω     38.00 104.00   0.50    0.11    --   66.60-125.00-150.00  132
 31  ω     34.00 107.00   0.50    0.11    --   66.60-125.00 -60.00  146
 32  ω     41.00 148.00   0.50    0.11    --   70.00  68.00 -93.78  214
 33  ω     31.00 136.00   0.50    0.11    --   70.00  74.00 106.29  210
 34  ω     32.00  58.00   0.50    0.11    --   74.00  75.00 -21.30   52
 35  ω    119.00 148.00   0.50    0.11    --   74.00  74.00  43.15   58
 36  ω     39.00  81.00   0.50    0.11    --   74.00  74.00  43.15   84
 37  ω     76.00 159.00   0.50    0.11    --   74.00  75.00 -21.30  166
 38  ω     41.00  99.00   0.50    0.11    --   78.00  69.00 178.92  116
 39  ω     37.00 107.00   0.50    0.11    --   78.00  75.00-145.91  140
 40  ω    114.00 140.00   0.50    0.11    --   78.00  68.00 152.59   52
 41  ω     40.00  78.00   0.50    0.11    --   78.00  68.00 152.59   76
 42  ω    119.00 145.00   0.50    0.11    --   78.00  75.00-145.91   52
 43  ω     39.00  74.00   0.50    0.11    --   82.00  76.00 -15.34   70
 44  ω     39.00  99.00   0.50    0.11    --   82.00  76.00  69.85  120
 45  ω     45.00  71.00   0.50    0.11    --   86.00  74.00 -99.05   52
 46  ω     45.00  80.00   0.50    0.11    --   86.00  75.00 144.35   70
 47  ω    145.00 170.00   0.50    0.11    --   86.00  74.00 -99.05   50
 48  ω     45.00  75.00   0.50    0.11    --   86.00  76.00  85.84   60
 49  ω     45.00  72.00   0.50    0.11    --   86.00  72.00-128.95   54
 50  ω    103.00 173.00   0.50    0.11    --   90.00  76.00 103.26  140
 51  ω     47.00  75.00   0.50    0.11    --   90.00  76.00 103.26   56
 52  ω     50.00  77.00   0.50    0.11    --   90.00  71.00  13.99   54
 53  ω    147.00 173.00   0.50    0.11    --   90.00  74.00 -75.22   52
 54  ω    134.00 160.00   0.50    0.11    --   90.00  71.00  13.99   52
 55  ω     48.00  74.00   0.50    0.11    --   90.00  74.00 -75.22   52
 56  ω     56.00 104.00   0.50    0.11    --   94.00  69.00 -49.16   96
 57  ω     57.00 130.00   0.50    0.11    --   94.00  65.00  76.23  146
 58  ω     59.00  84.00   0.50    0.11    --   94.00  63.00-175.25   50
 59  ω     55.00 125.00   0.50    0.11    --   94.00  70.00-149.60  140
 60  ω     58.00  86.00   0.50    0.11    --   98.00  71.00  23.70   56
 61  ω    125.00 151.00   0.50    0.11    --   98.00  72.00-121.45   52
 62  ω     58.00 118.00   0.50    0.11    --   98.00  72.00-121.45  120
 63  ω    146.00 171.00   0.50    0.11    --   98.00  62.00 142.14   50
 64  ω     62.00 119.00   0.50    0.11    --   98.00  62.00 142.14  114
 65  ω     62.00 167.00   0.50    0.11    --  102.00  75.00  83.73  210
 66  ω     60.00  95.00   0.50    0.11    --  102.00  74.00  -8.78   70
 67  ω     63.00  89.00   0.50    0.11    --  102.00  70.00 -77.66   52
 68  ω     65.00 164.00   0.50    0.11    --  106.00  72.00  41.36  198
 69  ω     73.00 103.00   0.50    0.11    --  114.00  75.00-119.69   60
 70  ω    134.00 160.00   0.50    0.11    --  114.00  77.00 161.00   52
 71  ω     71.00 117.00   0.50    0.11    --  114.00  77.00 161.00   92
 72  ω     78.00 126.00   0.50    0.11    --  118.00  70.00 -36.87   96
 73  ω    132.00 178.00   0.50    0.11    --  118.00  70.00 -36.87   92
 74  ω     88.00 161.00   0.50    0.11    --  121.75  77.00-120.00  146
 75  ω     83.00 108.00   0.50    0.11    --  121.75-111.00 120.00   50
 76  ω     41.00 105.00   0.50    0.11    --  121.75-111.00 150.00  128
 77  ω     38.00  76.00   0.50    0.11    --  121.75-111.00 -90.00   76
 78  ω     39.00  78.00   0.50    0.11    --  121.75-111.00 120.00   78
 79  ω    144.00 170.00   0.50    0.11    --  121.75  77.00   0.00   52
 80  ω     81.00 129.00   0.50    0.11    --  121.75  77.00   0.00   96
 81  ω     69.00  96.00   0.50    0.11    --  121.75-111.00-180.00   54
 82  ω     81.00 159.00   0.50    0.11    --  121.75  72.00-161.00  156
 83  ω    120.00 150.00   0.50    0.11    --  121.75  50.00 150.00   60
 84  ω     43.00  99.00   0.50    0.11    --  121.75 -91.00 -30.00  112
 85  ω     38.00  65.00   0.50    0.11    --  121.75-111.00-180.00   54
 86  ω     88.00 164.00   0.50    0.11    --  121.75  63.00 150.00  152
 87  ω     87.00 161.00   0.50    0.11    --  121.75  63.00 -60.00  148
 88  ω     85.00 161.00   0.50    0.11    --  121.75  63.00 -90.00  152
 89  ω     75.00 101.00   0.50    0.11    --  121.75 -91.00-180.00   52
 90  ω     36.00  64.00   0.50    0.11    --  121.75 -91.00-180.00   56
 91  ω     90.00 119.00   0.50    0.11    --  121.75  63.00  60.00   58
 92  ω     77.00 142.00   0.50    0.11    --  121.75 178.00   0.00  130
 93  ω     79.00 168.00   0.50    0.11    --  121.75  77.00-150.00  178
 94  ω    135.00 175.00   0.50    0.11    --  121.75  77.00 120.00   80
 95  ω    114.00 160.00   0.50    0.11    --  121.75  77.00  90.00   92
 96  ω     80.00 113.00   0.50    0.11    --  121.75  77.00 120.00   66
 97  ω     83.00 153.00   0.50    0.11    --  121.75  77.00 -30.00  140
 98  ω     83.00 109.00   0.50    0.11    --  121.75  77.00  90.00   52
 99  ω    116.00 141.00   0.50    0.11    --  121.75  77.00 -60.00   50
100  ω     80.00 106.00   0.50    0.11    --  121.75  77.00 -60.00   52
101  ω     44.00 107.00   0.50    0.11    --  121.75-111.00 -30.00  126
102  ω    104.00 171.00   0.50    0.11    --  121.75 111.00 150.00  134
103  ω    101.00 140.00   0.50    0.11    --  121.75  63.00   0.00   78
104  ω     67.00 107.00   0.50    0.11    --  121.75-111.00  90.00   80
105  ω    153.00 178.00   0.50    0.11    --  121.75  77.00-180.00   50
106  ω     80.00 112.00   0.50    0.11    --  121.75  77.00 -90.00   64
107  ω     82.00 130.00   0.50    0.11    --  121.75  77.00-180.00   96
108  ω     52.00 108.00   0.50    0.11    --  121.75-111.00-120.00  112
109  ω     71.00 106.00   0.50    0.11    --  121.75-111.00 -60.00   70
110  ω    125.00 176.00   0.50    0.11    --  121.75  50.00 120.00  102
111  ω     82.00 118.00   0.50    0.11    --  121.75  50.00 120.00   72
112  ω     74.00 100.00   0.50    0.11    --  121.75 -91.00   0.00   52
113  ω     83.00 178.00   0.50    0.11    --  121.75  77.00  60.00  190
114  ω     84.00 170.00   0.50    0.11    --  121.75  77.00  30.00  172
115  ω     47.00  72.00   0.50    0.11    --  121.75 -91.00   0.00   50
116  ω     65.00 138.00   0.50    0.11    --  121.75 178.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1558450000
_diffrn_orient_matrix_UB_12      -0.0435483000
_diffrn_orient_matrix_UB_13      0.0880896000
_diffrn_orient_matrix_UB_21      0.0122121000
_diffrn_orient_matrix_UB_22      -0.0597747000
_diffrn_orient_matrix_UB_23      -0.1225736000
_diffrn_orient_matrix_UB_31      0.1022681000
_diffrn_orient_matrix_UB_32      0.0733625000
_diffrn_orient_matrix_UB_33      -0.0477500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -6
_reflns_number_gt                2442
_reflns_number_total             2606
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5527
_refine_diff_density_min         -0.2317
_refine_diff_density_rms         0.0589
_refine_ls_d_res_high            0.7881
_refine_ls_d_res_low             8.1273
_refine_ls_goodness_of_fit_ref   1.0475
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.0475
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0861
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,
 H25b), C26(H26a,H26b)
2.b X=CH2 refined with riding coordinates:
 N11(H11a,H11b)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S11 S 1.14695(4) 0.88742(2) 0.68599(3) 0.02230(12) Uani 1.000000 .
S12 S 1.11713(4) 0.69573(2) 0.98694(3) 0.02506(12) Uani 1.000000 .
N11 N 1.13197(15) 0.90295(8) 0.94582(12) 0.0234(3) Uani 1.000000 .
H11a H 1.16729(15) 0.95886(8) 0.94602(12) 0.0281(3) Uiso 1.000000 R
H11b H 1.11051(15) 0.88024(8) 1.02036(12) 0.0281(3) Uiso 1.000000 R
N12 N 0.93911(14) 0.73030(9) 0.73745(13) 0.0226(2) Uani 1.000000 .
H12a H 0.913(2) 0.7650(13) 0.6688(19) 0.0272(3) Uiso 1.000000 R
H12b H 0.898(2) 0.6774(15) 0.735(2) 0.035(5) Uiso 1.000000 .
C11 C 1.11134(15) 0.85350(9) 0.83454(14) 0.0190(3) Uani 1.000000 .
C12 C 1.04929(15) 0.75824(9) 0.84614(13) 0.0188(3) Uani 1.000000 .
O21 O 0.19864(11) 0.58085(6) 0.48901(10) 0.0223(2) Uani 1.000000 .
O22 O 0.49592(11) 0.60030(7) 0.69175(10) 0.0214(2) Uani 1.000000 .
O23 O 0.81794(11) 0.55166(6) 0.72369(10) 0.0215(2) Uani 1.000000 .
C21 C 0.10207(17) 0.59557(10) 0.35297(16) 0.0266(3) Uani 1.000000 .
H21a H 0.00553(17) 0.63200(10) 0.35612(16) 0.0319(4) Uiso 1.000000 R
H21b H 0.16550(17) 0.62935(10) 0.29903(16) 0.0319(4) Uiso 1.000000 R
C22 C 0.25162(17) 0.66483(9) 0.55480(15) 0.0233(3) Uani 1.000000 .
H22a H 0.31651(17) 0.69806(9) 0.50152(15) 0.0280(3) Uiso 1.000000 R
H22b H 0.15642(17) 0.70235(9) 0.55820(15) 0.0280(3) Uiso 1.000000 R
C23 C 0.35243(17) 0.64815(10) 0.69817(15) 0.0246(3) Uani 1.000000 .
H23a H 0.28959(17) 0.61230(10) 0.75025(15) 0.0295(4) Uiso 1.000000 R
H23b H 0.38178(17) 0.70647(10) 0.74626(15) 0.0295(4) Uiso 1.000000 R
C24 C 0.60319(17) 0.59144(11) 0.82481(14) 0.0252(3) Uani 1.000000 .
H24a H 0.65530(17) 0.65032(11) 0.85486(14) 0.0302(4) Uiso 1.000000 R
H24b H 0.54167(17) 0.57260(11) 0.89183(14) 0.0302(4) Uiso 1.000000 R
C25 C 0.73028(17) 0.52215(10) 0.81959(15) 0.0255(3) Uani 1.000000 .
H25a H 0.67856(17) 0.46302(10) 0.79067(15) 0.0306(4) Uiso 1.000000 R
H25b H 0.80498(17) 0.51497(10) 0.91177(15) 0.0306(4) Uiso 1.000000 R
C26 C 0.95047(17) 0.49427(10) 0.71486(15) 0.0264(3) Uani 1.000000 .
H26a H 1.01802(17) 0.52598(10) 0.66232(15) 0.0316(4) Uiso 1.000000 R
H26b H 1.01868(17) 0.48330(10) 0.80873(15) 0.0316(4) Uiso 1.000000 R


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
S11 C11 1.6713(14) . ?
S12 C12 1.6680(13) . ?
N11 H11a 0.8800 . ?
N11 H11b 0.8800 . ?
N11 C11 1.3104(18) . ?
N12 H12a 0.84(2) . ?
N12 H12b 0.86(2) . ?
N12 C12 1.3165(17) . ?
C11 C12 1.5197(18) . ?
O21 C21 1.4252(17) . ?
O21 C22 1.4267(16) . ?
O22 C23 1.4273(16) . ?
O22 C24 1.4248(16) . ?
O23 C25 1.4256(16) . ?
O23 C26 1.4324(17) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C26 1.510(2) 3_666 ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.502(2) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.501(2) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H11b N11 H11a 120.0 . . ?
C11 N11 H11a 120.0 . . ?
C11 N11 H11b 120.0 . . ?
H12b N12 H12a 120.4(18) . . ?
C12 N12 H12a 118.3(12) . . ?
C12 N12 H12b 121.2(13) . . ?
N11 C11 S11 125.29(11) . . ?
C12 C11 S11 119.37(10) . . ?
C12 C11 N11 115.33(12) . . ?
N12 C12 S12 123.63(11) . . ?
C11 C12 S12 121.70(9) . . ?
C11 C12 N12 114.67(12) . . ?
C22 O21 C21 110.58(11) . . ?
C24 O22 C23 111.08(10) . . ?
C26 O23 C25 114.40(11) . . ?
H21a C21 O21 109.78(7) . . ?
H21b C21 O21 109.78(7) . . ?
H21b C21 H21a 108.2 . . ?
C26 C21 O21 109.48(12) 3_666 . ?
C26 C21 H21a 109.78(8) 3_666 . ?
C26 C21 H21b 109.78(8) 3_666 . ?
H22a C22 O21 109.68(7) . . ?
H22b C22 O21 109.68(7) . . ?
H22b C22 H22a 108.2 . . ?
C23 C22 O21 109.90(11) . . ?
C23 C22 H22a 109.68(8) . . ?
C23 C22 H22b 109.68(7) . . ?
C22 C23 O22 109.26(11) . . ?
H23a C23 O22 109.83(7) . . ?
H23a C23 C22 109.83(8) . . ?
H23b C23 O22 109.83(7) . . ?
H23b C23 C22 109.83(8) . . ?
H23b C23 H23a 108.3 . . ?
H24a C24 O22 109.83(7) . . ?
H24b C24 O22 109.83(7) . . ?
H24b C24 H24a 108.3 . . ?
C25 C24 O22 109.26(11) . . ?
C25 C24 H24a 109.83(8) . . ?
C25 C24 H24b 109.83(8) . . ?
C24 C25 O23 108.51(11) . . ?
H25a C25 O23 109.99(7) . . ?
H25a C25 C24 109.99(8) . . ?
H25b C25 O23 109.99(7) . . ?
H25b C25 C24 109.99(8) . . ?
H25b C25 H25a 108.4 . . ?
C21 C26 O23 113.59(11) 3_666 . ?
H26a C26 O23 108.85(7) . . ?
H26a C26 C21 108.85(8) . 3_666 ?
H26b C26 O23 108.85(7) . . ?
H26b C26 C21 108.85(8) . 3_666 ?
H26b C26 H26a 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S11 C11 C12 S12 139.51(7) . . . . ?
S11 C11 C12 N12 -40.71(11) . . . . ?
S12 C12 C11 N11 -40.71(12) . . . . ?
N11 C11 C12 N12 139.07(12) . . . . ?
O21 C21 C26 O23 -59.36(12) . . 3_666 3_666 ?
O21 C22 C23 O22 63.98(11) . . . . ?
O22 C24 C25 O23 60.19(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_41_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412478'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C20 H36 O6, 2(C6 H5 N3 O4)'
_chemical_formula_sum            'C32 H46 N6 O14'
_chemical_formula_weight         738.754
_chemical_oxdiff_formula         'C32 H46 O4 N3'
_chemical_oxdiff_usercomment     '100 K, yellow block'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.5430(1)
_cell_length_b                   11.8220(1)
_cell_length_c                   20.0720(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.410(1)
_cell_angle_gamma                90
_cell_volume                     1765.80(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16565
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.4040
_cell_measurement_theta_min      4.4690
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.36a (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    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             787.088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 -5 0.0404
-4 2 -7 0.0467
1 6 7 0.0415
3 0 8 0.0356
3 -6 -2 0.0503
0 -7 6 0.0705
-4 2 8 0.0481
1 7 -7 0.0438
4 -1 -9 0.0428
-4 1 -3 0.0511
5 -2 -1 0.0376
1 -3 -12 0.0336
1 -3 11 0.0562

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
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
0.2619 -6.9887 -5.3805 0.1435 0.6042 0.7838
-3.5663 1.8097 -6.7188 0.1848 0.7680 -0.6131
0.5056 6.4268 6.6788 -0.1793 -0.7529 -0.6333
3.4485 -0.4723 7.5913 -0.2080 -0.8657 0.4552
2.9383 -6.1337 -1.7141 -0.1622 0.0401 0.9859
-0.2563 -6.7551 6.1736 0.6174 -0.1469 0.7729
-4.1232 1.9164 7.9340 0.7813 -0.1878 -0.5953
0.5769 6.5583 -6.7510 -0.6742 0.1605 -0.7209
4.1040 -1.1543 -8.5194 -0.8399 0.2018 0.5038
-4.4756 0.7145 -3.1231 0.5038 0.6560 -0.5621
4.7796 -1.5789 -1.2230 -0.6565 -0.3559 0.6651
0.8353 -2.7545 -12.1601 -0.4071 0.8537 0.3247
1.0796 -2.5252 11.3350 0.3802 -0.7999 0.4643

_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41039
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9958
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.59
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -17.00   0.50    0.05    --    0.00 124.00 156.00   84
  2  ω    -77.00 -29.00   0.50    0.05    --    0.00 147.00 -37.00   96
  3  ω     98.00 123.00   0.50    0.50    --   66.54 124.00 156.00   50
  4  ω     68.00 125.00   0.50    0.50    --   66.54-147.00 -87.00  114
  5  ω     42.00  90.00   0.50    0.50    --   66.54-124.00  77.00   96
  6  ω     81.00 121.00   0.50    0.50    --   66.54 147.00 -37.00   80
  7  ω     64.00  90.00   0.50    0.60    --  121.75-124.00  77.00   52
  8  ω    100.00 125.00   0.50    0.60    --  121.75 147.00 -37.00   50
  9  ω     78.00 126.00   0.50    0.60    --  121.75-147.00 -87.00   96
 10  ω     96.00 131.00   0.50    0.60    --  121.75 124.00 156.00   70
 11  ω    -23.00  32.00   0.50    0.05    --    0.00 -57.00  60.00  110
 12  ω    -16.00  12.00   0.50    0.05    --    0.00  77.00 -30.00   56
 13  ω    -79.00 -17.00   0.50    0.05    --    0.00 -57.00   0.00  124
 14  ω     27.00  85.00   0.50    0.05    --    0.00  77.00 -30.00  116
 15  ω     -2.00  29.00   0.50    0.05    --    0.00 -57.00   0.00   62
 16  ω    -48.00  35.00   0.50    0.05    --    0.00 -57.00 -90.00  166
 17  ω    -78.00 -29.00   0.50    0.05    --    0.00 -57.00  60.00   98
 18  ω    -77.00 -52.00   0.50    0.05    --    0.00 -57.00 -90.00   50
 19  ω    -33.00  -5.00   0.50    0.05    --   26.00 114.00 -73.10   56
 20  ω     -2.00  23.00   0.50    0.50    --   50.00  98.00-101.22   50
 21  ω      8.00  33.00   0.50    0.50    --   58.00  92.00 102.97   50
 22  ω     13.00  38.00   0.50    0.50    --   62.00  91.00 152.03   50
 23  ω     13.00  38.00   0.50    0.50    --   62.00  91.00 -79.20   50
 24  ω     13.00  38.00   0.50    0.50    --   62.00  91.00  12.60   50
 25  ω     13.00  41.00   0.50    0.50    --   62.00  92.00 -48.21   56
 26  ω     17.00  42.00   0.50    0.50    --   66.00  90.00   0.03   50
 27  ω     17.00  42.00   0.50    0.50    --   66.00  90.00  82.73   50
 28  ω     17.00  42.00   0.50    0.50    --   66.00  90.00  35.40   50
 29  ω     26.00  52.00   0.50    0.50    --   66.54  77.00 -60.00   52
 30  ω     29.00 151.00   0.50    0.50    --   66.54  77.00 150.00  244
 31  ω     56.00 152.00   0.50    0.50    --   66.54  77.00 -60.00  192
 32  ω     34.00 111.00   0.50    0.50    --   66.54-125.00   0.00  154
 33  ω     76.00 155.00   0.50    0.50    --   70.00  75.00-143.11  158
 34  ω     27.00 156.00   0.50    0.50    --   70.00  77.00  43.21  258
 35  ω     28.00  53.00   0.50    0.50    --   70.00  75.00-143.11   50
 36  ω     31.00  64.00   0.50    0.50    --   74.00  77.00-123.80   66
 37  ω    100.00 126.00   0.50    0.50    --   74.00  77.00-123.80   52
 38  ω     70.00  96.00   0.50    0.50    --   74.00  77.00-123.80   52
 39  ω     31.00  83.00   0.50    0.50    --   74.00  76.00  83.50  104
 40  ω    132.00 159.00   0.50    0.50    --   78.00  73.00 -71.37   54
 41  ω     35.00  61.00   0.50    0.50    --   78.00  76.00-174.61   52
 42  ω     37.00  62.00   0.50    0.50    --   78.00  72.00 113.85   50
 43  ω    106.00 155.00   0.50    0.50    --   78.00  72.00 113.85   98
 44  ω     38.00  69.00   0.50    0.50    --   78.00  70.00  20.07   62
 45  ω     90.00 115.00   0.50    0.50    --   78.00  70.00  20.07   50
 46  ω     72.00  98.00   0.50    0.50    --   78.00  72.00 113.85   52
 47  ω     37.00 126.00   0.50    0.50    --   78.00  73.00 -71.37  178
 48  ω    140.00 166.00   0.50    0.50    --   82.00  77.00-101.84   52
 49  ω     39.00  65.00   0.50    0.50    --   82.00  77.00-101.84   52
 50  ω     40.00  71.00   0.50    0.50    --   82.00  74.00 157.20   62
 51  ω     90.00 137.00   0.50    0.50    --   86.00  75.00-136.53   94
 52  ω     44.00 147.00   0.50    0.50    --   86.00  77.00  15.09  206
 53  ω     43.00  68.00   0.50    0.50    --   86.00  77.00 176.65   50
 54  ω     45.00  81.00   0.50    0.50    --   86.00  75.00-136.53   72
 55  ω     48.00  73.00   0.50    0.50    --   90.00  75.00-171.10   50
 56  ω     49.00  75.00   0.50    0.50    --   90.00  75.00  39.97   52
 57  ω     50.00 112.00   0.50    0.50    --   90.00  74.00 118.26  124
 58  ω    105.00 130.00   0.50    0.50    --   90.00  76.00 -53.75   50
 59  ω    149.00 174.00   0.50    0.50    --   90.00  76.00 -53.75   50
 60  ω     47.00  81.00   0.50    0.50    --   90.00  76.00 -53.75   68
 61  ω     50.00  76.00   0.50    0.50    --   90.00  71.00-103.55   52
 62  ω     58.00  83.00   0.50    0.50    --   94.00  63.00 -78.83   50
 63  ω    101.00 149.00   0.50    0.50    --   94.00  77.00 -28.08   96
 64  ω     52.00  78.00   0.50    0.50    --   94.00  77.00 -28.08   52
 65  ω    125.00 177.00   0.50    0.50    --   94.00  77.00  89.94  104
 66  ω     51.00  86.00   0.50    0.50    --   94.00  77.00  89.94   70
 67  ω    137.00 178.00   0.50    0.60    --  102.00  70.00-138.98   82
 68  ω     67.00  93.00   0.50    0.60    --  102.00  70.00-138.98   52
 69  ω     65.00  95.00   0.50    0.60    --  102.00  72.00-155.51   60
 70  ω    143.00 170.00   0.50    0.60    --  102.00  73.00 171.22   54
 71  ω     61.00  87.00   0.50    0.60    --  102.00  73.00 171.22   52
 72  ω    135.00 161.00   0.50    0.60    --  106.00  71.00  52.57   52
 73  ω     67.00  98.00   0.50    0.60    --  106.00  71.00  52.57   62
 74  ω     72.00 150.00   0.50    0.60    --  110.00  67.00 -80.91  156
 75  ω    114.00 178.00   0.50    0.60    --  114.00  69.00-179.68  128
 76  ω    131.00 167.00   0.50    0.60    --  114.00  74.00  27.13   72
 77  ω     72.00 117.00   0.50    0.60    --  114.00  74.00  27.13   90
 78  ω     74.00  99.00   0.50    0.60    --  114.00  69.00-179.68   50
 79  ω     38.00 108.00   0.50    0.60    --  121.75-111.00-180.00  140
 80  ω     80.00 135.00   0.50    0.60    --  121.75  77.00-150.00  110
 81  ω    113.00 168.00   0.50    0.60    --  121.75 -87.00  27.23  110
 82  ω    151.00 177.00   0.50    0.60    --  121.75  77.00-120.00   52
 83  ω     36.00  94.00   0.50    0.60    --  121.75 -87.00  27.23  116
 84  ω     86.00 175.00   0.50    0.60    --  121.75  77.00  30.00  178
 85  ω     80.00 146.00   0.50    0.60    --  121.75  77.00-120.00  132
 86  ω    111.00 171.00   0.50    0.60    --  121.75  77.00 -60.00  120
 87  ω     87.00 120.00   0.50    0.60    --  121.75  63.00 120.00   66
 88  ω     46.00 104.00   0.50    0.60    --  121.75-111.00  90.00  116
 89  ω     40.00 108.00   0.50    0.60    --  121.75-111.00-120.00  136
 90  ω     49.00 108.00   0.50    0.60    --  121.75-111.00 -90.00  118
 91  ω     86.00 167.00   0.50    0.60    --  121.75  64.00  84.61  162
 92  ω     85.00 149.00   0.50    0.60    --  121.75  63.00 -60.00  128
 93  ω     45.00 108.00   0.50    0.60    --  121.75-111.00 120.00  126
 94  ω     88.00 157.00   0.50    0.60    --  121.75  63.00 -90.00  138
 95  ω     79.00 105.00   0.50    0.60    --  121.75  77.00 -60.00   52
 96  ω    122.00 155.00   0.50    0.60    --  121.75  76.00 -37.73   66
 97  ω    145.00 176.00   0.50    0.60    --  121.75  77.00  90.00   62
 98  ω     81.00 107.00   0.50    0.60    --  121.75  76.00 -37.73   52
 99  ω     81.00 108.00   0.50    0.60    --  121.75  77.00  90.00   54
100  ω    125.00 178.00   0.50    0.60    --  121.75  77.00  60.00  106
101  ω     74.00 104.00   0.50    0.60    --  121.75 -91.00 -30.00   60
102  ω     79.00 171.00   0.50    0.60    --  121.75  77.00 150.00  184
103  ω     36.00  71.00   0.50    0.60    --  121.75 -91.00 -30.00   70
104  ω    137.00 177.00   0.50    0.60    --  121.75  77.00 -30.00   80
105  ω     80.00 129.00   0.50    0.60    --  121.75  77.00 -30.00   98
106  ω     79.00 118.00   0.50    0.60    --  121.75  77.00  60.00   78
107  ω    129.00 158.00   0.50    0.60    --  121.75  63.00  60.00   58
108  ω     38.00 107.00   0.50    0.60    --  121.75-111.00  30.00  138
109  ω     99.00 125.00   0.50    0.60    --  121.75 -63.00  90.00   52
110  ω     86.00 112.00   0.50    0.60    --  121.75  63.00  60.00   52
111  ω     86.00 153.00   0.50    0.60    --  121.75  63.00 150.00  134
112  ω     44.00  82.00   0.50    0.60    --  121.75 -63.00  90.00   76
113  ω    152.00 177.00   0.50    0.60    --  121.75  77.00 120.00   50
114  ω    140.00 167.00   0.50    0.60    --  121.75  77.00 -90.00   54
115  ω     79.00 129.00   0.50    0.60    --  121.75  77.00 120.00  100
116  ω    131.00 170.00   0.50    0.60    --  121.75  63.00 120.00   78
117  ω     79.00 123.00   0.50    0.60    --  121.75  77.00 -90.00   88
118  ω     87.00 158.00   0.50    0.60    --  121.75  63.00   0.00  142
119  ω     82.00 150.00   0.50    0.60    --  121.75  77.00   0.00  136
120  ω     85.00 156.00   0.50    0.60    --  121.75  63.00-150.00  142
121  ω     73.00 101.00   0.50    0.60    --  121.75 -91.00 -60.00   56
122  ω     41.00  66.00   0.50    0.60    --  121.75 -91.00 -60.00   50
123  ω    123.00 173.00   0.50    0.60    --  121.75  63.00-120.00  100
124  ω     85.00 111.00   0.50    0.60    --  121.75  63.00-120.00   52
125  ω    145.00 176.00   0.50    0.60    --  121.75  77.00-150.00   62
126  ω     33.00 102.00   0.50    0.60    --  121.75 -91.00 -90.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1458833000
_diffrn_orient_matrix_UB_12      -0.0533683000
_diffrn_orient_matrix_UB_13      0.0355482000
_diffrn_orient_matrix_UB_21      -0.1044188000
_diffrn_orient_matrix_UB_22      -0.0372949000
_diffrn_orient_matrix_UB_23      -0.0689317000
_diffrn_orient_matrix_UB_31      0.1033979000
_diffrn_orient_matrix_UB_32      -0.1128765000
_diffrn_orient_matrix_UB_33      0.0059712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3355
_reflns_number_total             3752
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3643
_refine_diff_density_min         -0.4007
_refine_diff_density_rms         0.0477
_refine_ls_d_res_high            0.7894
_refine_ls_d_res_low             10.1503
_refine_ls_goodness_of_fit_ref   1.0273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.0273
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.6903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0962
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00K(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00a,H00b), C00I(H00c,H00d), C00L(H00e,H00f), C00M(H00g,H00i), C00N(H00j,
 H00l), C00O(H00m,H00n), C00P(H00o,H00p), C00Q(H00q,H00r)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00u), C00D(H00v), C00J(H00w)
2.d X=CH2 refined with riding coordinates:
 N007(H00s,H00t)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O001 O 0.75729(11) 0.64742(7) 0.58402(4) 0.01982(18) Uani 1.000000 .
O002 O 0.70347(10) 0.64086(7) 0.43370(4) 0.02013(18) Uani 1.000000 .
O003 O 0.49756(11) 0.47508(7) 0.36291(4) 0.02156(19) Uani 1.000000 .
O004 O 0.60209(13) 0.13602(8) 0.68508(4) 0.0324(2) Uani 1.000000 .
O005 O 0.62943(13) -0.02750(8) 0.63880(5) 0.0341(2) Uani 1.000000 .
O006 O 0.77005(15) -0.04576(8) 0.41282(5) 0.0386(2) Uani 1.000000 .
N007 N 0.68693(13) 0.42129(9) 0.51230(5) 0.0238(2) Uani 1.000000 .
H00s H 0.70567(13) 0.45602(9) 0.47530(5) 0.0285(3) Uiso 1.000000 R
H00t H 0.66677(13) 0.46092(9) 0.54741(5) 0.0285(3) Uiso 1.000000 R
O008 O 0.78933(17) 0.10937(9) 0.35703(5) 0.0445(3) Uani 1.000000 .
N009 N 0.63169(14) 0.07656(9) 0.63796(5) 0.0253(2) Uani 1.000000 .
N00A N 0.76541(15) 0.05789(9) 0.40763(6) 0.0286(2) Uani 1.000000 .
C00B C 0.68911(14) 0.30643(10) 0.51521(6) 0.0186(2) Uani 1.000000 .
C00C C 0.72093(14) 0.24102(10) 0.45996(6) 0.0197(2) Uani 1.000000 .
H00u H 0.73713(14) 0.27644(10) 0.41890(6) 0.0237(3) Uiso 1.000000 R
C00D C 0.66536(14) 0.24974(10) 0.57476(6) 0.0191(2) Uani 1.000000 .
H00v H 0.64608(14) 0.29143(10) 0.61340(6) 0.0229(3) Uiso 1.000000 R
C00E C 0.67031(15) 0.13316(10) 0.57654(6) 0.0201(2) Uani 1.000000 .
C00F C 0.72842(15) 0.12448(10) 0.46596(6) 0.0210(2) Uani 1.000000 .
C00G C 0.85115(15) 0.68818(10) 0.47844(6) 0.0205(2) Uani 1.000000 .
H00a H 0.94222(15) 0.62883(10) 0.49246(6) 0.0245(3) Uiso 1.000000 R
H00b H 0.90792(15) 0.74837(10) 0.45485(6) 0.0245(3) Uiso 1.000000 R
C00H C 0.35213(15) 0.42048(10) 0.31907(6) 0.0206(2) Uani 1.000000 .
H00H H 0.39698(15) 0.39648(10) 0.27704(6) 0.0247(3) Uiso 1.000000 R
C00I C 0.76004(16) 0.59010(11) 0.37671(6) 0.0230(2) Uani 1.000000 .
H00c H 0.82985(16) 0.64512(11) 0.35430(6) 0.0276(3) Uiso 1.000000 R
H00d H 0.83798(16) 0.52420(11) 0.39106(6) 0.0276(3) Uiso 1.000000 R
C00J C 0.70323(15) 0.06594(10) 0.52338(6) 0.0222(2) Uani 1.000000 .
H00w H 0.70814(15) -0.01425(10) 0.52613(6) 0.0267(3) Uiso 1.000000 R
C00K C 0.70024(15) 0.68535(10) 0.64519(6) 0.0208(2) Uani 1.000000 .
H00K H 0.59321(15) 0.73585(10) 0.63385(6) 0.0250(3) Uiso 1.000000 R
C00L C 0.59639(16) 0.55262(11) 0.32835(6) 0.0233(2) Uani 1.000000 .
H00e H 0.63305(16) 0.51540(11) 0.28856(6) 0.0279(3) Uiso 1.000000 R
H00f H 0.52067(16) 0.61883(11) 0.31255(6) 0.0279(3) Uiso 1.000000 R
C00M C 0.78837(16) 0.73687(10) 0.53980(6) 0.0207(2) Uani 1.000000 .
H00g H 0.67613(16) 0.78028(10) 0.52601(6) 0.0249(3) Uiso 1.000000 R
H00i H 0.88062(16) 0.78899(10) 0.56337(6) 0.0249(3) Uiso 1.000000 R
C00N C 0.15062(16) 0.25203(10) 0.30776(6) 0.0242(3) Uani 1.000000 .
H00j H 0.19730(16) 0.22678(10) 0.26690(6) 0.0291(3) Uiso 1.000000 R
H00l H 0.11464(16) 0.18402(10) 0.33105(6) 0.0291(3) Uiso 1.000000 R
C00O C 0.19106(16) 0.49841(10) 0.29900(6) 0.0239(2) Uani 1.000000 .
H00m H 0.14757(16) 0.52561(10) 0.34011(6) 0.0287(3) Uiso 1.000000 R
H00n H 0.22800(16) 0.56503(10) 0.27470(6) 0.0287(3) Uiso 1.000000 R
C00P C -0.01329(17) 0.32729(11) 0.28691(6) 0.0266(3) Uani 1.000000 .
H00o H -0.10436(17) 0.28571(11) 0.25499(6) 0.0319(3) Uiso 1.000000 R
H00p H -0.06716(17) 0.34669(11) 0.32723(6) 0.0319(3) Uiso 1.000000 R
C00Q C 0.03870(17) 0.43573(11) 0.25352(6) 0.0278(3) Uani 1.000000 .
H00q H -0.06753(17) 0.48585(11) 0.24378(6) 0.0333(3) Uiso 1.000000 R
H00r H 0.07767(17) 0.41681(11) 0.21009(6) 0.0333(3) Uiso 1.000000 R


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
O001 C00K 1.4374(13) . ?
O001 C00M 1.4245(13) . ?
O002 C00G 1.4259(13) . ?
O002 C00I 1.4179(13) . ?
O003 C00H 1.4418(13) . ?
O003 C00L 1.4305(13) . ?
O004 N009 1.2277(14) . ?
O005 N009 1.2305(14) . ?
O006 N00A 1.2297(15) . ?
N007 H00s 0.8800 . ?
N007 H00t 0.8800 . ?
N007 C00B 1.3591(15) . ?
O008 N00A 1.2225(15) . ?
N009 C00E 1.4730(14) . ?
N00A C00F 1.4749(15) . ?
C00B C00C 1.4044(16) . ?
C00B C00D 1.4071(15) . ?
C00C H00u 0.9500 . ?
C00C C00F 1.3834(16) . ?
C00D H00v 0.9500 . ?
C00D C00E 1.3790(16) . ?
C00E C00J 1.3851(16) . ?
C00F C00J 1.3839(16) . ?
C00G H00a 0.9900 . ?
C00G H00b 0.9900 . ?
C00G C00M 1.5044(16) . ?
C00H H00H 1.0000 . ?
C00H C00K 1.5260(16) 3_666 ?
C00H C00O 1.5255(17) . ?
C00I H00c 0.9900 . ?
C00I H00d 0.9900 . ?
C00I C00L 1.5068(16) . ?
C00J H00w 0.9500 . ?
C00K H00K 1.0000 . ?
C00K C00N 1.5357(16) 3_666 ?
C00L H00e 0.9900 . ?
C00L H00f 0.9900 . ?
C00M H00g 0.9900 . ?
C00M H00i 0.9900 . ?
C00N H00j 0.9900 . ?
C00N H00l 0.9900 . ?
C00N C00P 1.5252(17) . ?
C00O H00m 0.9900 . ?
C00O H00n 0.9900 . ?
C00O C00Q 1.5363(17) . ?
C00P H00o 0.9900 . ?
C00P H00p 0.9900 . ?
C00P C00Q 1.5273(17) . ?
C00Q H00q 0.9900 . ?
C00Q H00r 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00M O001 C00K 113.79(8) . . ?
C00I O002 C00G 111.53(8) . . ?
C00L O003 C00H 113.31(8) . . ?
H00t N007 H00s 120.0 . . ?
C00B N007 H00s 120.0 . . ?
C00B N007 H00t 120.0 . . ?
O005 N009 O004 123.86(11) . . ?
C00E N009 O004 118.06(10) . . ?
C00E N009 O005 118.08(10) . . ?
O008 N00A O006 124.09(11) . . ?
C00F N00A O006 118.10(11) . . ?
C00F N00A O008 117.81(11) . . ?
C00C C00B N007 121.24(10) . . ?
C00D C00B N007 120.66(10) . . ?
C00D C00B C00C 118.07(10) . . ?
H00u C00C C00B 120.35(7) . . ?
C00F C00C C00B 119.30(10) . . ?
C00F C00C H00u 120.35(7) . . ?
H00v C00D C00B 120.28(7) . . ?
C00E C00D C00B 119.43(10) . . ?
C00E C00D H00v 120.28(7) . . ?
C00D C00E N009 117.87(10) . . ?
C00J C00E N009 117.97(10) . . ?
C00J C00E C00D 124.12(11) . . ?
C00C C00F N00A 118.22(11) . . ?
C00J C00F N00A 117.63(11) . . ?
C00J C00F C00C 124.15(11) . . ?
H00a C00G O002 109.59(6) . . ?
H00b C00G O002 109.59(6) . . ?
H00b C00G H00a 108.1 . . ?
C00M C00G O002 110.34(9) . . ?
C00M C00G H00a 109.59(6) . . ?
C00M C00G H00b 109.59(6) . . ?
H00H C00H O003 108.26(5) . . ?
C00K C00H O003 108.04(9) 3_666 . ?
C00K C00H H00H 108.26(6) 3_666 . ?
C00O C00H O003 112.61(9) . . ?
C00O C00H H00H 108.26(6) . . ?
C00O C00H C00K 111.29(9) . 3_666 ?
H00c C00I O002 109.94(6) . . ?
H00d C00I O002 109.94(6) . . ?
H00d C00I H00c 108.3 . . ?
C00L C00I O002 108.74(9) . . ?
C00L C00I H00c 109.94(6) . . ?
C00L C00I H00d 109.94(7) . . ?
C00F C00J C00E 114.90(11) . . ?
H00w C00J C00E 122.55(7) . . ?
H00w C00J C00F 122.55(7) . . ?
C00H C00K O001 106.41(9) 3_666 . ?
H00K C00K O001 109.58(6) . . ?
H00K C00K C00H 109.58(6) . 3_666 ?
C00N C00K O001 112.59(9) 3_666 . ?
C00N C00K C00H 109.03(9) 3_666 3_666 ?
C00N C00K H00K 109.58(6) 3_666 . ?
C00I C00L O003 108.24(9) . . ?
H00e C00L O003 110.05(6) . . ?
H00e C00L C00I 110.05(6) . . ?
H00f C00L O003 110.05(6) . . ?
H00f C00L C00I 110.05(7) . . ?
H00f C00L H00e 108.4 . . ?
C00G C00M O001 109.39(9) . . ?
H00g C00M O001 109.80(6) . . ?
H00g C00M C00G 109.80(6) . . ?
H00i C00M O001 109.80(6) . . ?
H00i C00M C00G 109.80(6) . . ?
H00i C00M H00g 108.2 . . ?
H00j C00N C00K 109.32(6) . 3_666 ?
H00l C00N C00K 109.32(6) . 3_666 ?
H00l C00N H00j 108.0 . . ?
C00P C00N C00K 111.53(10) . 3_666 ?
C00P C00N H00j 109.32(7) . . ?
C00P C00N H00l 109.32(7) . . ?
H00m C00O C00H 109.53(6) . . ?
H00n C00O C00H 109.53(6) . . ?
H00n C00O H00m 108.1 . . ?
C00Q C00O C00H 110.59(10) . . ?
C00Q C00O H00m 109.53(7) . . ?
C00Q C00O H00n 109.53(6) . . ?
H00o C00P C00N 109.48(6) . . ?
H00p C00P C00N 109.48(7) . . ?
H00p C00P H00o 108.1 . . ?
C00Q C00P C00N 110.81(10) . . ?
C00Q C00P H00o 109.48(7) . . ?
C00Q C00P H00p 109.48(7) . . ?
C00P C00Q C00O 111.40(10) . . ?
H00q C00Q C00O 109.35(7) . . ?
H00q C00Q C00P 109.35(7) . . ?
H00r C00Q C00O 109.35(7) . . ?
H00r C00Q C00P 109.35(7) . . ?
H00r C00Q H00q 108.0 . . ?

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
O001 C00K C00H O003 -60.85(9) . . 3_666 3_666 ?
O001 C00K C00H C00O 63.26(9) . . 3_666 3_666 ?
O001 C00K C00N C00P -59.87(10) . . 3_666 3_666 ?
O001 C00M C00G O002 76.57(9) . . . . ?
O002 C00I C00L O003 -58.50(10) . . . . ?
O003 C00H C00K C00N -177.47(9) . . 3_666 . ?
O003 C00H C00O C00Q -178.90(9) . . . . ?
O004 N009 C00E C00D -2.00(12) . . . . ?
O004 N009 C00E C00J -179.85(10) . . . . ?
O005 N009 C00E C00D 177.37(11) . . . . ?
O005 N009 C00E C00J -0.48(12) . . . . ?
O006 N00A C00F C00C -179.22(11) . . . . ?
O006 N00A C00F C00J 0.73(13) . . . . ?
N007 C00B C00C C00F 177.68(11) . . . . ?
N007 C00B C00D C00E -179.24(10) . . . . ?
O008 N00A C00F C00C 0.69(13) . . . . ?
O008 N00A C00F C00J -179.36(12) . . . . ?
N009 C00E C00D C00B -175.58(9) . . . . ?
N009 C00E C00J C00F 176.51(10) . . . . ?
N00A C00F C00C C00B -178.87(10) . . . . ?
N00A C00F C00J C00E 179.56(10) . . . . ?
C00B C00C C00F C00J 1.19(13) . . . . ?
C00B C00D C00E C00J 2.12(13) . . . . ?
C00C C00F C00J C00E -0.49(13) . . . . ?
C00D C00E C00J C00F -1.19(13) . . . . ?
C00H C00K C00N C00P -57.97(10) . 3_666 . . ?
C00H C00O C00Q C00P 54.95(11) . . . . ?
C00K C00N C00P C00Q 56.50(11) 3_666 . . . ?
C00N C00P C00Q C00O -54.50(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_exp_89_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412480'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C2 H4 N2 S2, C20 H36 O6'
_chemical_formula_sum            'C22 H40 N2 O6 S2'
_chemical_formula_weight         492.705
_chemical_oxdiff_formula         'C32 H48 S2 N2 F9 I1'
_chemical_oxdiff_usercomment     '100K '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1460(2)
_cell_length_b                   14.1440(4)
_cell_length_c                   14.5050(3)
_cell_angle_alpha                91.7000(19)
_cell_angle_beta                 105.5010(19)
_cell_angle_gamma                101.171(2)
_cell_volume                     1960.51(8)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    16103
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.3830
_cell_measurement_theta_min      3.2020
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             802.474
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 7 -5 0.1108
-6 5 4 0.1072
-5 -3 6 0.0979
-4 -6 6 0.0983
5 -7 -2 0.0708
6 -3 -5 0.0726
-3 8 5 0.1036
-4 8 1 0.1063
1 -6 -7 0.0826
4 -8 -2 0.0751
5 -5 4 0.0885
-4 3 -5 0.1480
2 2 7 0.1347
-6 -3 3 0.1236
5 5 -2 0.1314
-4 5 7 0.1039
0 -4 8 0.1009
3 -4 -8 0.0570
-2 6 -6 0.1139
-2 -5 -5 0.0963
0 8 4 0.1152

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
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
2.2405 7.1403 -4.9678 -0.2076 -0.8658 0.4554
-6.0308 4.8489 3.6828 0.1206 0.5057 0.8542
-5.0687 -3.0828 5.9769 0.2317 0.9677 0.0994
-3.5088 -5.7411 5.5895 0.2261 0.9433 -0.2429
5.1914 -6.9160 -2.0664 -0.0539 -0.2274 -0.9723
6.2935 -2.5626 -4.8486 -0.1714 -0.7171 -0.6756
-2.5107 7.8904 4.5098 -0.5240 0.1262 0.8423
-4.1384 8.1243 0.9940 -0.0394 0.0102 0.9992
0.5527 -5.9637 -6.5683 0.8292 -0.1990 -0.5224
3.6017 -8.3074 -2.4964 0.2431 -0.0590 -0.9682
4.5299 -5.1390 3.8637 -0.5908 0.1409 -0.7944
-4.0565 3.0874 -5.4579 0.7848 -0.1875 0.5907
2.1187 1.7135 7.2380 -0.9716 0.2327 -0.0433
-5.8611 -2.5246 2.5581 0.5933 0.7743 0.2201
4.6571 5.1108 -2.3917 -0.6059 -0.7904 0.0900
-3.8201 5.2718 7.1008 -0.4584 0.5355 0.7093
0.4952 -3.6112 8.4234 -0.6018 0.7042 -0.3767
3.4139 -4.1857 -8.0230 0.5284 -0.6174 -0.5827
-2.2218 6.2388 -5.9955 0.4499 -0.5269 0.7211
-1.9466 -5.3363 -5.0691 0.9554 0.0759 -0.2855
-0.4929 7.8250 4.1750 -0.7261 -0.0580 0.6851

_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47546
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9855
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.69
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -42.00   0.50    0.05    --    0.00 140.00  -7.00   64
  2  ω    -70.00 -19.00   0.50    0.05    --    0.00 130.00 178.00  102
  3  ω    -50.00 -10.00   0.50    0.05    --    0.00 -77.00 -60.00   80
  4  ω     15.00  42.00   0.50    0.05    --    0.00  57.00 -60.00   54
  5  ω    -93.00 -42.00   0.50    0.05    --    0.00-178.00   0.00  102
  6  ω    -34.00  -9.00   0.50    0.05    --    0.00 -77.00-120.00   50
  7  ω    -85.00 -58.00   0.50    0.05    --    0.00 -77.00 -60.00   54
  8  ω    -86.00 -55.00   0.50    0.05    --    0.00 -77.00  60.00   62
  9  ω     54.00  80.00   0.50    0.05    --    0.00  57.00 -60.00   52
 10  ω    -52.00  -8.00   0.50    0.05    --    0.00 -77.00  60.00   88
 11  ω    -74.00 -38.00   0.50    0.05    --    0.00 -77.00-120.00   72
 12  ω    -35.00  -2.00   0.50    0.05    --    0.00  57.00 -60.00   66
 13  ω    -33.00   4.00   0.50    0.05    --   18.00 103.00  42.89   74
 14  ω    -49.00 -24.00   0.50    0.05    --   30.00 146.00  40.30   50
 15  ω     -1.00  24.00   0.50    0.08    --   50.00  95.00-107.50   50
 16  ω      2.00  27.00   0.50    0.08    --   54.00  96.00 107.67   50
 17  ω      8.00  34.00   0.50    0.08    --   58.00  93.00  18.19   52
 18  ω      8.00  34.00   0.50    0.08    --   58.00  93.00 -69.03   52
 19  ω     15.00  40.00   0.50    0.08    --   62.00  89.00 154.19   50
 20  ω     14.00  41.00   0.50    0.08    --   62.00  91.00 109.17   54
 21  ω     17.00  42.00   0.50    0.08    --   66.00  90.00 -86.96   50
 22  ω     17.00  42.00   0.50    0.08    --   66.00  90.00-112.05   50
 23  ω     17.00  42.00   0.50    0.08    --   66.00  90.00 -12.21   50
 24  ω     16.00  41.00   0.50    0.08    --   66.00  92.00  94.70   50
 25  ω     16.00  42.00   0.50    0.08    --   66.00  92.00-172.49   52
 26  ω     17.00  42.00   0.50    0.08    --   66.00  90.00  36.14   50
 27  ω     29.00 103.00   0.50    0.08    --   66.57 -77.00  90.00  148
 28  ω     -8.00 102.00   0.50    0.08    --   66.57 -61.00-180.00  220
 29  ω     52.00  79.00   0.50    0.08    --   66.57 -94.00   0.00   54
 30  ω    -22.00 135.00   0.50    0.08    --   66.57 -30.00 -30.00  314
 31  ω     -2.00  81.00   0.50    0.08    --   66.57 -61.00-120.00  166
 32  ω     53.00  98.00   0.50    0.08    --   66.57 -94.00 120.00   90
 33  ω     36.00 109.00   0.50    0.08    --   66.57 -77.00 -30.00  146
 34  ω     70.00 106.00   0.50    0.08    --   70.00  75.00 176.54   72
 35  ω     41.00 109.00   0.50    0.08    --   70.00  76.00   5.86  136
 36  ω     29.00  63.00   0.50    0.08    --   70.00  75.00 176.54   68
 37  ω     80.00 108.00   0.50    0.08    --   74.00  77.00  50.56   56
 38  ω     31.00  57.00   0.50    0.08    --   74.00  77.00  50.56   52
 39  ω     75.00 101.00   0.50    0.08    --   74.00  75.00 -30.27   52
 40  ω     36.00  63.00   0.50    0.08    --   74.00  75.00 -30.27   54
 41  ω     35.00  61.00   0.50    0.08    --   78.00  77.00 -92.80   52
 42  ω     36.00  62.00   0.50    0.08    --   78.00  77.00 123.64   52
 43  ω     76.00 109.00   0.50    0.08    --   78.00  77.00  79.76   66
 44  ω     35.00  66.00   0.50    0.08    --   78.00  77.00  79.76   62
 45  ω     84.00 109.00   0.50    0.08    --   78.00  77.00 -92.80   50
 46  ω     68.00 109.00   0.50    0.08    --   78.00  77.00 123.64   82
 47  ω     36.00  62.00   0.50    0.08    --   78.00  75.00 -62.83   52
 48  ω     40.00  66.00   0.50    0.08    --   82.00  75.00 138.57   52
 49  ω     84.00 109.00   0.50    0.08    --   82.00  76.00 -17.81   50
 50  ω     41.00  67.00   0.50    0.08    --   82.00  76.00 -17.81   52
 51  ω     83.00 109.00   0.50    0.08    --   82.00  75.00 138.57   52
 52  ω     40.00  70.00   0.50    0.08    --   82.00  76.00-117.42   60
 53  ω     44.00  70.00   0.50    0.08    --   86.00  77.00 159.68   52
 54  ω     45.00  71.00   0.50    0.08    --   86.00  74.00  22.03   52
 55  ω     69.00  95.00   0.50    0.08    --   86.00  77.00-148.18   52
 56  ω     43.00  68.00   0.50    0.08    --   86.00  77.00-148.18   50
 57  ω     84.00 109.00   0.50    0.08    --   86.00  77.00 -85.61   50
 58  ω     43.00  69.00   0.50    0.08    --   86.00  77.00 -85.61   52
 59  ω     49.00  75.00   0.50    0.08    --   90.00  76.00 172.82   52
 60  ω     80.00 109.00   0.50    0.08    --   90.00  77.00  63.86   58
 61  ω     47.00  72.00   0.50    0.08    --   90.00  77.00  63.86   50
 62  ω     48.00  75.00   0.50    0.08    --   90.00  76.00 -61.74   54
 63  ω     62.00  88.00   0.50    0.08    --   94.00  66.00-162.42   52
 64  ω    120.00 146.00   0.50    0.08    --   94.00  72.00  68.60   52
 65  ω     53.00  79.00   0.50    0.08    --   94.00  72.00  68.60   52
 66  ω     53.00  89.00   0.50    0.08    --   94.00  73.00-114.11   72
 67  ω    121.00 169.00   0.50    0.08    --   94.00  66.00-162.42   96
 68  ω     89.00 135.00   0.50    0.08    --   94.00  70.00 111.52   92
 69  ω     55.00  81.00   0.50    0.08    --   94.00  70.00 111.52   52
 70  ω     51.00  77.00   0.50    0.08    --   94.00  77.00  84.67   52
 71  ω     52.00  78.00   0.50    0.08    --   94.00  76.00 -12.05   52
 72  ω    138.00 175.00   0.50    0.08    --   94.00  70.00 111.52   74
 73  ω     56.00  81.00   0.50    0.08    --   98.00  75.00 149.12   50
 74  ω     56.00  81.00   0.50    0.08    --   98.00  77.00 -31.01   50
 75  ω     56.00  92.00   0.50    0.08    --   98.00  76.00 116.07   72
 76  ω     55.00 109.00   0.50    0.08    --   98.00  77.00  21.32  108
 77  ω    107.00 167.00   0.50    0.08    --   98.00  68.00 -79.05  120
 78  ω     61.00  87.00   0.50    0.08    --   98.00  68.00 -79.05   52
 79  ω     66.00 108.00   0.50    0.08    --  102.00  63.00-148.64   84
 80  ω     60.00  85.00   0.50    0.08    --  102.00  76.00 -72.22   50
 81  ω     64.00  89.00   0.50    0.08    --  106.00  75.00 154.93   50
 82  ω     64.00  89.00   0.50    0.08    --  106.00  76.00 -35.45   50
 83  ω    153.00 178.00   0.50    0.08    --  110.00  73.00-111.86   50
 84  ω     69.00  98.00   0.50    0.08    --  110.00  73.00-111.86   58
 85  ω    139.00 176.00   0.50    0.08    --  110.00  69.00 -20.70   74
 86  ω     73.00  99.00   0.50    0.08    --  110.00  69.00 -20.70   52
 87  ω     68.00 109.00   0.50    0.08    --  110.00  76.00  87.21   82
 88  ω    153.00 178.00   0.50    0.08    --  114.00  72.00 137.65   50
 89  ω     73.00 113.00   0.50    0.08    --  114.00  72.00 137.65   80
 90  ω    133.00 176.00   0.50    0.08    --  114.00  64.00 -57.58   86
 91  ω     79.00 118.00   0.50    0.08    --  114.00  64.00 -57.58   78
 92  ω    146.00 178.00   0.50    0.08    --  114.00  73.00   1.82   64
 93  ω    109.00 139.00   0.50    0.08    --  114.00  73.00   1.82   60
 94  ω     74.00 104.00   0.50    0.08    --  114.00  73.00   1.82   60
 95  ω    129.00 155.00   0.50    0.08    --  114.00  72.00-147.62   52
 96  ω     73.00 107.00   0.50    0.08    --  114.00  72.00-147.62   68
 97  ω    126.00 171.00   0.50    0.08    --  114.00  68.00  64.84   90
 98  ω     75.00 105.00   0.50    0.08    --  114.00  68.00  64.84   60
 99  ω     91.00 153.00   0.50    0.08    --  121.75  50.00  60.00  124
100  ω    121.00 178.00   0.50    0.08    --  121.75  63.00  90.00  114
101  ω     78.00 137.00   0.50    0.08    --  121.75  45.00 -92.50  118
102  ω     83.00 166.00   0.50    0.08    --  121.75  50.00-120.00  166
103  ω     62.00 106.00   0.50    0.08    --  121.75 -96.00  77.06   88
104  ω    125.00 151.00   0.50    0.08    --  121.75 -37.00-150.00   52
105  ω     85.00 152.00   0.50    0.08    --  121.75  63.00 120.00  134
106  ω     85.00 113.00   0.50    0.08    --  121.75  63.00  90.00   56
107  ω     46.00 103.00   0.50    0.08    --  121.75 -91.00 -90.00  114
108  ω     72.00 114.00   0.50    0.08    --  121.75 -37.00-150.00   84
109  ω     35.00  66.00   0.50    0.08    --  121.75 -37.00-150.00   62
110  ω     83.00 174.00   0.50    0.08    --  121.75  68.00 139.36  182
111  ω     81.00 107.00   0.50    0.08    --  121.75  77.00 156.97   52
112  ω     84.00 112.00   0.50    0.08    --  121.75-126.00 175.41   56
113  ω     89.00 177.00   0.50    0.08    --  121.75  63.00-180.00  176
114  ω     95.00 120.00   0.50    0.08    --  121.75-135.00  59.47   50
115  ω    127.00 170.00   0.50    0.08    --  121.75  68.00-169.49   86
116  ω     83.00 116.00   0.50    0.08    --  121.75  68.00-169.49   66
117  ω    126.00 178.00   0.50    0.08    --  121.75  48.00 -13.46  104
118  ω    124.00 168.00   0.50    0.08    --  121.75  63.00  30.00   88
119  ω     70.00 161.00   0.50    0.08    --  121.75 -50.00  30.00  182
120  ω     62.00 108.00   0.50    0.08    --  121.75-106.00 160.75   92
121  ω     46.00 103.00   0.50    0.08    --  121.75 -91.00 -60.00  114
122  ω     92.00 119.00   0.50    0.08    --  121.75  48.00 -13.46   54
123  ω     88.00 143.00   0.50    0.08    --  121.75  63.00 -90.00  110
124  ω    131.00 162.00   0.50    0.08    --  121.75 -77.00-150.00   62
125  ω     54.00 118.00   0.50    0.08    --  121.75 -77.00-150.00  128
126  ω    123.00 161.00   0.50    0.08    --  121.75 -12.00-150.00   76
127  ω     86.00 112.00   0.50    0.08    --  121.75  63.00  30.00   52
128  ω     30.00  82.00   0.50    0.08    --  121.75 -12.00-150.00  104
129  ω     51.00 105.00   0.50    0.08    --  121.75 -91.00  30.00  108
130  ω     56.00 106.00   0.50    0.08    --  121.75 -98.00-161.13  100
131  ω     53.00  79.00   0.50    0.08    --  121.75 -91.00-180.00   52
132  ω     80.00 106.00   0.50    0.08    --  121.75 -91.00-150.00   52
133  ω     85.00 151.00   0.50    0.08    --  121.75  50.00 -30.00  132
134  ω     47.00  78.00   0.50    0.08    --  121.75 -91.00 120.00   62
135  ω     87.00 162.00   0.50    0.08    --  121.75  50.00 120.00  150
136  ω     46.00  75.00   0.50    0.08    --  121.75 -91.00-150.00   58
137  ω     80.00 107.00   0.50    0.08    --  121.75  77.00 -88.42   54
138  ω     82.00 177.00   0.50    0.08    --  121.75  48.00  12.71  190
139  ω     38.00 174.00   0.50    0.08    --  121.75 -37.00 -30.00  272
140  ω     49.00 106.00   0.50    0.08    --  121.75 -91.00   0.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1164058000
_diffrn_orient_matrix_UB_12      -0.0534387000
_diffrn_orient_matrix_UB_13      -0.0875100000
_diffrn_orient_matrix_UB_21      -0.0816778000
_diffrn_orient_matrix_UB_22      -0.0486126000
_diffrn_orient_matrix_UB_23      0.0675653000
_diffrn_orient_matrix_UB_31      -0.0757969000
_diffrn_orient_matrix_UB_32      0.0848519000
_diffrn_orient_matrix_UB_33      -0.0038870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7384
_reflns_number_total             8228
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4346
_refine_diff_density_min         -0.3622
_refine_diff_density_rms         0.0491
_refine_ls_d_res_high            0.7891
_refine_ls_d_res_low             10.2629
_refine_ls_goodness_of_fit_ref   1.0253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.0237
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.4219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1159
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H21a-N21
 0.89 with sigma of 0.04
 H21b-N21
 0.89 with sigma of 0.04
 S11-C11 \\sim S11-C11A
 with sigma of 0.02
 S12-C12 \\sim S12-C12A
 with sigma of 0.02
 N11-C11 \\sim N11-C11A
 with sigma of 0.02
 N11-C12 \\sim N11-C12A
 with sigma of 0.04
 N12-C12 \\sim N12-C12A
 with sigma of 0.02
 S11-C12 \\sim S11-C12A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 S12-C11 \\sim S12-C11A
 with sigma of 0.04
 N12-C11 \\sim N12-C11A
 with sigma of 0.04
 S21-C21A \\sim S21-C21
 with sigma of 0.02
 N21-C21A \\sim N21-C21
 with sigma of 0.02
3. Others
 Sof(C11A)=Sof(C12A)=1-FVAR(1)
 Sof(C11)=Sof(C12)=FVAR(1)
 Sof(C21)=1-FVAR(2)
 Sof(C21A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C38(H38), C51(H51), C56(H56), C61(H61), C66(H66)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C32(H32a,H32b), C34(H34a,H34b), C35(H35a,H35b), C36(H36a,
 H36b), C37(H37a,H37b), C39(H39a,H39b), C40(H40a,H40b), C52(H52a,H52b),
 C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C57(H57a,H57b), C58(H58a,H58b),
  C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b), C65(H65a,H65b), C67(H67a,
 H67b), C68(H68a,H68b), C69(H69a,H69b), C70(H70a,H70b), C59(H59a,H59b),
 C60(H60a,H60b)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S11 S 0.79263(5) 0.30078(4) 0.54229(3) 0.05426(13) Uani 1.000000 D . .
S12 S 0.50884(5) 0.29740(4) 0.71902(4) 0.05731(14) Uani 1.000000 D . .
N11 N 0.6064(2) 0.40781(10) 0.58857(12) 0.0469(3) Uani 1.000000 D . .
H11a H 0.555(3) 0.438(2) 0.6075(19) 0.076(8) Uiso 1.000000 . . .
H11b H 0.644(3) 0.4268(18) 0.5552(19) 0.061(7) Uiso 1.000000 . . .
N12 N 0.7085(2) 0.19844(11) 0.68270(13) 0.0511(4) Uani 1.000000 D . .
H12a H 0.762(3) 0.168(2) 0.668(2) 0.079(8) Uiso 1.000000 . . .
H12b H 0.674(3) 0.1800(19) 0.719(2) 0.068(8) Uiso 1.000000 . . .
C11 C 0.6752(4) 0.3327(2) 0.5975(2) 0.0345(9) Uiso 0.419(4) D P 1
C12 C 0.6308(4) 0.2692(2) 0.6702(2) 0.0345(9) Uiso 0.419(4) D P 1
C11A C 0.6030(3) 0.33063(18) 0.64018(18) 0.0350(7) Uiso 0.581(4) D P 2
C12A C 0.7055(2) 0.27126(17) 0.62436(17) 0.0332(6) Uiso 0.581(4) D P 2
S21 S 0.99773(5) -0.11233(3) 0.89418(3) 0.04360(11) Uani 1.000000 D . .
C21 C 1.0042(6) -0.0525(4) 0.9999(4) 0.033(2) Uiso 0.227(6) D P 2
H21a H 0.9804(18) 0.1218(12) 0.9324(12) 0.029(4) Uiso 1.000000 D . .
O31 O 0.65548(10) 0.59605(7) 0.70012(7) 0.0340(2) Uani 1.000000 . . .
O32 O 0.37328(10) 0.51667(7) 0.60569(7) 0.0339(2) Uani 1.000000 . . .
O33 O 0.19780(10) 0.39919(7) 0.44131(7) 0.0331(2) Uani 1.000000 . . .
C31 C 1.04545(16) 0.63449(13) 0.78498(12) 0.0448(3) Uani 1.000000 . . .
H31a H 1.06388(16) 0.68834(13) 0.83496(12) 0.0537(4) Uiso 1.000000 R . .
H31b H 1.10675(16) 0.58925(13) 0.81075(12) 0.0537(4) Uiso 1.000000 R . .
C32 C 0.89207(16) 0.58154(11) 0.76220(11) 0.0391(3) Uani 1.000000 . . .
H32a H 0.87585(16) 0.52324(11) 0.71786(11) 0.0469(4) Uiso 1.000000 R . .
H32b H 0.87079(16) 0.56051(11) 0.82207(11) 0.0469(4) Uiso 1.000000 R . .
C33 C 0.79618(14) 0.64768(10) 0.71641(10) 0.0335(3) Uani 1.000000 . . .
H33 H 0.81217(14) 0.70504(10) 0.76305(10) 0.0402(3) Uiso 1.000000 R . .
C34 C 0.55496(15) 0.65427(10) 0.67278(11) 0.0359(3) Uani 1.000000 . . .
H34a H 0.55024(15) 0.67374(10) 0.60717(11) 0.0431(3) Uiso 1.000000 R . .
H34b H 0.58187(15) 0.71355(10) 0.71734(11) 0.0431(3) Uiso 1.000000 R . .
C35 C 0.41493(15) 0.59745(11) 0.67548(11) 0.0377(3) Uani 1.000000 . . .
H35a H 0.34497(15) 0.63890(11) 0.66159(11) 0.0452(4) Uiso 1.000000 R . .
H35b H 0.42101(15) 0.57490(11) 0.74016(11) 0.0452(4) Uiso 1.000000 R . .
C36 C 0.23574(15) 0.46501(11) 0.60091(11) 0.0381(3) Uani 1.000000 . . .
H36a H 0.23038(15) 0.44897(11) 0.66596(11) 0.0457(4) Uiso 1.000000 R . .
H36b H 0.16716(15) 0.50574(11) 0.57599(11) 0.0457(4) Uiso 1.000000 R . .
C37 C 0.20150(16) 0.37382(11) 0.53596(10) 0.0371(3) Uani 1.000000 . . .
H37a H 0.10962(16) 0.33478(11) 0.53667(10) 0.0445(4) Uiso 1.000000 R . .
H37b H 0.27331(16) 0.33484(11) 0.55836(10) 0.0445(4) Uiso 1.000000 R . .
C38 C 0.17103(14) 0.31642(10) 0.37501(10) 0.0330(3) Uani 1.000000 . . .
H38 H 0.23417(14) 0.27209(10) 0.40298(10) 0.0396(3) Uiso 1.000000 R . .
C39 C 0.01891(15) 0.26133(11) 0.35000(11) 0.0390(3) Uani 1.000000 . . .
H39a H 0.00588(15) 0.20400(11) 0.30510(11) 0.0468(4) Uiso 1.000000 R . .
H39b H -0.00317(15) 0.23844(11) 0.40907(11) 0.0468(4) Uiso 1.000000 R . .
C40 C -0.08033(15) 0.32558(12) 0.30406(12) 0.0431(3) Uani 1.000000 . . .
H40a H -0.07328(15) 0.37987(12) 0.35100(12) 0.0517(4) Uiso 1.000000 R . .
H40b H -0.17773(15) 0.28772(12) 0.28606(12) 0.0517(4) Uiso 1.000000 R . .
O51 O 1.17658(11) 0.19890(7) 0.81387(7) 0.0380(2) Uani 1.000000 . . .
O52 O 1.06657(10) 0.31615(7) 0.92147(7) 0.0373(2) Uani 1.000000 . . .
O53 O 0.79126(11) 0.22042(8) 0.90368(7) 0.0385(2) Uani 1.000000 . . .
O54 O 0.59417(11) 0.05235(7) 0.81234(7) 0.0379(2) Uani 1.000000 . . .
O55 O 0.65541(10) -0.00804(7) 0.64412(7) 0.0355(2) Uani 1.000000 . . .
O56 O 0.94231(10) 0.08001(7) 0.68156(7) 0.0361(2) Uani 1.000000 . . .
C51 C 1.26347(15) 0.27853(11) 0.87829(10) 0.0381(3) Uani 1.000000 . . .
H51 H 1.34255(15) 0.30659(11) 0.85176(10) 0.0458(4) Uiso 1.000000 R . .
C52 C 1.32413(16) 0.23895(12) 0.97339(11) 0.0419(3) Uani 1.000000 . . .
H52a H 1.24729(16) 0.20843(12) 0.99981(11) 0.0503(4) Uiso 1.000000 R . .
H52b H 1.37579(16) 0.18890(12) 0.96275(11) 0.0503(4) Uiso 1.000000 R . .
C53 C 1.42313(17) 0.32060(14) 1.04529(12) 0.0482(4) Uani 1.000000 . . .
H53a H 1.45945(17) 0.29447(14) 1.10744(12) 0.0578(4) Uiso 1.000000 R . .
H53b H 1.50363(17) 0.34795(14) 1.02101(12) 0.0578(4) Uiso 1.000000 R . .
C54 C 1.34663(18) 0.39985(13) 1.06000(12) 0.0491(4) Uani 1.000000 . . .
H54a H 1.27136(18) 0.37369(13) 1.08962(12) 0.0589(5) Uiso 1.000000 R . .
H54b H 1.41277(18) 0.45326(13) 1.10445(12) 0.0589(5) Uiso 1.000000 R . .
C55 C 1.28335(18) 0.43896(12) 0.96469(12) 0.0455(4) Uani 1.000000 . . .
H55a H 1.35955(18) 0.47143(12) 0.93866(12) 0.0546(4) Uiso 1.000000 R . .
H55b H 1.22999(18) 0.48769(12) 0.97599(12) 0.0546(4) Uiso 1.000000 R . .
C56 C 1.18642(15) 0.35842(11) 0.89114(11) 0.0378(3) Uani 1.000000 . . .
H56 H 1.15480(15) 0.38582(11) 0.82817(11) 0.0454(4) Uiso 1.000000 R . .
C57 C 0.95237(16) 0.36223(11) 0.88860(11) 0.0407(3) Uani 1.000000 . . .
H57a H 0.91756(16) 0.35222(11) 0.81770(11) 0.0488(4) Uiso 1.000000 R . .
H57b H 0.98324(16) 0.43265(11) 0.90700(11) 0.0488(4) Uiso 1.000000 R . .
C58 C 0.83736(16) 0.32089(12) 0.93211(12) 0.0425(3) Uani 1.000000 . . .
H58a H 0.87198(16) 0.33129(12) 1.00299(12) 0.0510(4) Uiso 1.000000 R . .
H58b H 0.75836(16) 0.35401(12) 0.91054(12) 0.0510(4) Uiso 1.000000 R . .
C59 C 0.67635(17) 0.17973(13) 0.93826(12) 0.0446(3) Uani 1.000000 . . .
C60 C 0.63749(17) 0.07230(12) 0.91378(11) 0.0434(3) Uani 1.000000 . . .
C61 C 0.56416(16) -0.04877(11) 0.78214(11) 0.0396(3) Uani 1.000000 . . .
H61 H 0.64639(16) -0.07731(11) 0.81283(11) 0.0475(4) Uiso 1.000000 R . .
C62 C 0.43370(18) -0.10381(12) 0.80652(13) 0.0474(4) Uani 1.000000 . . .
H62a H 0.41749(18) -0.17328(12) 0.78525(13) 0.0569(4) Uiso 1.000000 R . .
H62b H 0.44883(18) -0.09779(12) 0.87694(13) 0.0569(4) Uiso 1.000000 R . .
C63 C 0.30532(17) -0.06393(13) 0.75746(13) 0.0479(4) Uani 1.000000 . . .
H63a H 0.22184(17) -0.10153(13) 0.77259(13) 0.0575(4) Uiso 1.000000 R . .
H63b H 0.31868(17) 0.00427(13) 0.78216(13) 0.0575(4) Uiso 1.000000 R . .
C64 C 0.28203(16) -0.06985(12) 0.64926(12) 0.0454(4) Uani 1.000000 . . .
H64a H 0.25966(16) -0.13858(12) 0.62394(12) 0.0544(4) Uiso 1.000000 R . .
H64b H 0.20123(16) -0.04092(12) 0.61907(12) 0.0544(4) Uiso 1.000000 R . .
C65 C 0.41135(15) -0.01690(11) 0.62258(11) 0.0395(3) Uani 1.000000 . . .
H65a H 0.39548(15) -0.02534(11) 0.55219(11) 0.0474(4) Uiso 1.000000 R . .
H65b H 0.42854(15) 0.05313(11) 0.64183(11) 0.0474(4) Uiso 1.000000 R . .
C66 C 0.53777(15) -0.05698(10) 0.67303(11) 0.0367(3) Uani 1.000000 . . .
H66 H 0.51912(15) -0.12707(10) 0.65057(11) 0.0440(4) Uiso 1.000000 R . .
C67 C 0.76100(16) -0.06189(11) 0.65220(13) 0.0441(3) Uani 1.000000 . . .
H67a H 0.79686(16) -0.07548(11) 0.71987(13) 0.0529(4) Uiso 1.000000 R . .
H67b H 0.72209(16) -0.12439(11) 0.61265(13) 0.0529(4) Uiso 1.000000 R . .
C68 C 0.87739(16) -0.00509(11) 0.61869(12) 0.0426(3) Uani 1.000000 . . .
H68a H 0.84001(16) 0.01270(11) 0.55272(12) 0.0511(4) Uiso 1.000000 R . .
H68b H 0.94716(16) -0.04496(11) 0.61749(12) 0.0511(4) Uiso 1.000000 R . .
C69 C 1.05871(16) 0.13341(11) 0.65436(11) 0.0396(3) Uani 1.000000 . . .
H69a H 1.13032(16) 0.09383(11) 0.65880(11) 0.0476(4) Uiso 1.000000 R . .
H69b H 1.02776(16) 0.14958(11) 0.58710(11) 0.0476(4) Uiso 1.000000 R . .
C70 C 1.11998(16) 0.22440(11) 0.71977(10) 0.0391(3) Uani 1.000000 . . .
H70a H 1.04663(16) 0.26153(11) 0.71958(10) 0.0470(4) Uiso 1.000000 R . .
H70b H 1.19433(16) 0.26528(11) 0.69750(10) 0.0470(4) Uiso 1.000000 R . .
N21 N 0.98407(15) 0.07574(12) 0.90446(11) 0.0453(3) Uani 1.000000 D . .
H21b H 0.985(3) 0.0695(17) 0.8441(16) 0.067(7) Uiso 1.000000 D . .
C21A C 1.00556(18) 0.00586(13) 1.05355(12) 0.0332(6) Uiso 0.773(6) D P 1
H59a H 0.59543(17) 0.20890(13) 0.90895(12) 0.0535(4) Uiso 1.000000 R . .
H59b H 0.70147(17) 0.19401(13) 1.00876(12) 0.0535(4) Uiso 1.000000 R . .
H60a H 0.71892(17) 0.04316(12) 0.94179(11) 0.0521(4) Uiso 1.000000 R . .
H60b H 0.56065(17) 0.04367(12) 0.94104(11) 0.0521(4) Uiso 1.000000 R . .


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
S11 C11 1.721(3) . ?
S11 C12A 1.680(2) . ?
S12 C12 1.684(3) . ?
S12 C11A 1.698(2) . ?
N11 H11a 0.83(3) . ?
N11 H11b 0.72(3) . ?
N11 C11 1.370(4) . ?
N11 C11A 1.342(3) . ?
H11b C11 1.53(2) . ?
N12 H12a 0.82(3) . ?
N12 H12b 0.73(3) . ?
N12 C12 1.377(4) . ?
N12 C12A 1.352(3) . ?
H12b C12 1.54(3) . ?
C11 C12 1.509(5) . ?
C11A C12A 1.515(3) . ?
S21 C21 1.709(6) . ?
S21 C21A 1.6760(18) 2_757 ?
C21 C21 1.503(12) 2_757 ?
C21 H21a 1.408(18) 2_757 ?
C21 N21 1.414(6) 2_757 ?
H21a N21 0.770(16) . ?
O31 C33 1.4257(16) . ?
O31 C34 1.4157(17) . ?
O32 C35 1.4227(17) . ?
O32 C36 1.4270(16) . ?
O33 C37 1.4220(17) . ?
O33 C38 1.4281(16) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.533(2) . ?
C31 C40 1.524(2) 2_666 ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.519(2) . ?
C33 H33 1.0000 . ?
C33 C38 1.5287(19) 2_666 ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.5017(19) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C37 1.500(2) . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C38 H38 1.0000 . ?
C38 C39 1.5294(19) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C39 C40 1.522(2) . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
O51 C51 1.4252(17) . ?
O51 C70 1.4189(17) . ?
O52 C56 1.4317(17) . ?
O52 C57 1.4179(18) . ?
O53 C58 1.4187(18) . ?
O53 C59 1.4183(18) . ?
O54 C60 1.4210(18) . ?
O54 C61 1.4328(18) . ?
O55 C66 1.4297(17) . ?
O55 C67 1.4128(18) . ?
O56 C68 1.4216(17) . ?
O56 C69 1.4290(17) . ?
C51 H51 1.0000 . ?
C51 C52 1.523(2) . ?
C51 C56 1.527(2) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C52 C53 1.533(2) . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C53 C54 1.522(3) . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C54 C55 1.529(2) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C55 C56 1.528(2) . ?
C56 H56 1.0000 . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C57 C58 1.501(2) . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C59 C60 1.501(2) . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?
C61 H61 1.0000 . ?
C61 C62 1.533(2) . ?
C61 C66 1.530(2) . ?
C62 H62a 0.9900 . ?
C62 H62b 0.9900 . ?
C62 C63 1.528(3) . ?
C63 H63a 0.9900 . ?
C63 H63b 0.9900 . ?
C63 C64 1.521(2) . ?
C64 H64a 0.9900 . ?
C64 H64b 0.9900 . ?
C64 C65 1.530(2) . ?
C65 H65a 0.9900 . ?
C65 H65b 0.9900 . ?
C65 C66 1.519(2) . ?
C66 H66 1.0000 . ?
C67 H67a 0.9900 . ?
C67 H67b 0.9900 . ?
C67 C68 1.496(2) . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
C69 H69a 0.9900 . ?
C69 H69b 0.9900 . ?
C69 C70 1.498(2) . ?
C70 H70a 0.9900 . ?
C70 H70b 0.9900 . ?
N21 H21b 0.88(2) . ?
N21 C21A 1.330(2) 2_757 ?
C21A C21A 1.529(3) 2_757 ?

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
C12A S11 C11 35.25(14) . . ?
C11A S12 C12 35.75(14) . . ?
H11b N11 H11a 121(3) . . ?
C11 N11 H11a 149.4(19) . . ?
C11 N11 H11b 89(2) . . ?
C11A N11 H11a 103.1(18) . . ?
C11A N11 H11b 135(2) . . ?
C11A N11 C11 46.70(18) . . ?
C11 H11b N11 63.3(18) . . ?
H12b N12 H12a 118(3) . . ?
C12 N12 H12a 153(2) . . ?
C12 N12 H12b 88(2) . . ?
C12A N12 H12a 104(2) . . ?
C12A N12 H12b 137(2) . . ?
C12A N12 C12 48.96(18) . . ?
C12 H12b N12 63.2(19) . . ?
N11 C11 S11 132.7(2) . . ?
H11b C11 S11 104.6(10) . . ?
H11b C11 N11 28.1(9) . . ?
C12 C11 S11 118.7(3) . . ?
C12 C11 N11 108.7(3) . . ?
C12 C11 H11b 136.7(10) . . ?
N12 C12 S12 134.3(3) . . ?
H12b C12 S12 105.9(10) . . ?
H12b C12 N12 28.4(10) . . ?
C11 C12 S12 118.3(3) . . ?
C11 C12 N12 107.4(3) . . ?
C11 C12 H12b 135.7(10) . . ?
N11 C11A S12 129.42(19) . . ?
C12A C11A S12 119.67(18) . . ?
C12A C11A N11 110.9(2) . . ?
N12 C12A S11 130.44(19) . . ?
C11A C12A S11 119.68(18) . . ?
C11A C12A N12 109.9(2) . . ?
C21A S21 C21 35.4(2) 2_757 . ?
C21 C21 S21 118.3(6) 2_757 . ?
H21a C21 S21 104.7(8) 2_757 . ?
N21 C21 S21 136.3(4) 2_757 . ?
N21 C21 H21a 31.7(7) 2_757 2_757 ?
N21 H21a C21 74.6(13) . 2_757 ?
C34 O31 C33 113.76(10) . . ?
C36 O32 C35 110.67(10) . . ?
C38 O33 C37 112.41(10) . . ?
H31b C31 H31a 108.0 . . ?
C32 C31 H31a 109.34(8) . . ?
C32 C31 H31b 109.34(8) . . ?
C40 C31 H31a 109.34(9) 2_666 . ?
C40 C31 H31b 109.34(8) 2_666 . ?
C40 C31 C32 111.45(13) 2_666 . ?
H32a C32 C31 109.61(8) . . ?
H32b C32 C31 109.61(8) . . ?
H32b C32 H32a 108.1 . . ?
C33 C32 C31 110.25(13) . . ?
C33 C32 H32a 109.61(8) . . ?
C33 C32 H32b 109.61(8) . . ?
C32 C33 O31 107.77(11) . . ?
H33 C33 O31 108.31(7) . . ?
H33 C33 C32 108.31(8) . . ?
C38 C33 O31 113.10(11) 2_666 . ?
C38 C33 C32 110.91(12) 2_666 . ?
C38 C33 H33 108.31(7) 2_666 . ?
H34a C34 O31 109.90(7) . . ?
H34b C34 O31 109.90(7) . . ?
H34b C34 H34a 108.3 . . ?
C35 C34 O31 108.91(12) . . ?
C35 C34 H34a 109.90(8) . . ?
C35 C34 H34b 109.90(8) . . ?
C34 C35 O32 109.01(11) . . ?
H35a C35 O32 109.88(7) . . ?
H35a C35 C34 109.88(8) . . ?
H35b C35 O32 109.88(7) . . ?
H35b C35 C34 109.88(8) . . ?
H35b C35 H35a 108.3 . . ?
H36a C36 O32 109.78(7) . . ?
H36b C36 O32 109.78(8) . . ?
H36b C36 H36a 108.2 . . ?
C37 C36 O32 109.48(12) . . ?
C37 C36 H36a 109.78(8) . . ?
C37 C36 H36b 109.78(8) . . ?
C36 C37 O33 108.56(11) . . ?
H37a C37 O33 109.98(7) . . ?
H37a C37 C36 109.98(8) . . ?
H37b C37 O33 109.98(8) . . ?
H37b C37 C36 109.98(8) . . ?
H37b C37 H37a 108.4 . . ?
C33 C38 O33 107.33(10) 2_666 . ?
H38 C38 O33 109.32(7) . . ?
H38 C38 C33 109.32(7) . 2_666 ?
C39 C38 O33 112.38(11) . . ?
C39 C38 C33 109.12(12) . 2_666 ?
C39 C38 H38 109.32(8) . . ?
H39a C39 C38 109.47(8) . . ?
H39b C39 C38 109.47(8) . . ?
H39b C39 H39a 108.1 . . ?
C40 C39 C38 110.87(12) . . ?
C40 C39 H39a 109.47(8) . . ?
C40 C39 H39b 109.47(8) . . ?
C39 C40 C31 110.89(13) . 2_666 ?
H40a C40 C31 109.46(9) . 2_666 ?
H40a C40 C39 109.46(8) . . ?
H40b C40 C31 109.46(8) . 2_666 ?
H40b C40 C39 109.46(8) . . ?
H40b C40 H40a 108.1 . . ?
C70 O51 C51 113.65(11) . . ?
C57 O52 C56 113.00(11) . . ?
C59 O53 C58 111.32(12) . . ?
C61 O54 C60 113.33(11) . . ?
C67 O55 C66 113.51(11) . . ?
C69 O56 C68 111.08(11) . . ?
H51 C51 O51 108.16(7) . . ?
C52 C51 O51 107.51(12) . . ?
C52 C51 H51 108.16(8) . . ?
C56 C51 O51 112.97(12) . . ?
C56 C51 H51 108.16(7) . . ?
C56 C51 C52 111.74(12) . . ?
H52a C52 C51 109.60(8) . . ?
H52b C52 C51 109.60(9) . . ?
H52b C52 H52a 108.1 . . ?
C53 C52 C51 110.29(13) . . ?
C53 C52 H52a 109.60(9) . . ?
C53 C52 H52b 109.60(9) . . ?
H53a C53 C52 109.59(9) . . ?
H53b C53 C52 109.59(9) . . ?
H53b C53 H53a 108.1 . . ?
C54 C53 C52 110.32(13) . . ?
C54 C53 H53a 109.59(9) . . ?
C54 C53 H53b 109.59(10) . . ?
H54a C54 C53 109.41(10) . . ?
H54b C54 C53 109.41(9) . . ?
H54b C54 H54a 108.0 . . ?
C55 C54 C53 111.12(14) . . ?
C55 C54 H54a 109.41(9) . . ?
C55 C54 H54b 109.41(9) . . ?
H55a C55 C54 109.28(9) . . ?
H55b C55 C54 109.28(9) . . ?
H55b C55 H55a 107.9 . . ?
C56 C55 C54 111.70(13) . . ?
C56 C55 H55a 109.28(8) . . ?
C56 C55 H55b 109.28(9) . . ?
C51 C56 O52 107.95(11) . . ?
C55 C56 O52 111.17(12) . . ?
C55 C56 C51 110.22(13) . . ?
H56 C56 O52 109.15(7) . . ?
H56 C56 C51 109.15(8) . . ?
H56 C56 C55 109.15(8) . . ?
H57a C57 O52 109.76(8) . . ?
H57b C57 O52 109.76(7) . . ?
H57b C57 H57a 108.2 . . ?
C58 C57 O52 109.55(12) . . ?
C58 C57 H57a 109.76(8) . . ?
C58 C57 H57b 109.76(8) . . ?
C57 C58 O53 109.54(12) . . ?
H58a C58 O53 109.77(8) . . ?
H58a C58 C57 109.77(8) . . ?
H58b C58 O53 109.77(8) . . ?
H58b C58 C57 109.77(8) . . ?
H58b C58 H58a 108.2 . . ?
C60 C59 O53 110.00(13) . . ?
H59a C59 O53 109.66(8) . . ?
H59a C59 C60 109.66(9) . . ?
H59b C59 O53 109.66(8) . . ?
H59b C59 C60 109.66(9) . . ?
H59b C59 H59a 108.2 . . ?
C59 C60 O54 109.38(13) . . ?
H60a C60 O54 109.80(8) . . ?
H60a C60 C59 109.80(9) . . ?
H60b C60 O54 109.80(7) . . ?
H60b C60 C59 109.80(8) . . ?
H60b C60 H60a 108.2 . . ?
H61 C61 O54 109.71(7) . . ?
C62 C61 O54 112.13(13) . . ?
C62 C61 H61 109.71(9) . . ?
C66 C61 O54 106.74(11) . . ?
C66 C61 H61 109.71(8) . . ?
C66 C61 C62 108.78(12) . . ?
H62a C62 C61 109.49(9) . . ?
H62b C62 C61 109.49(9) . . ?
H62b C62 H62a 108.1 . . ?
C63 C62 C61 110.77(13) . . ?
C63 C62 H62a 109.49(9) . . ?
C63 C62 H62b 109.49(9) . . ?
H63a C63 C62 109.54(8) . . ?
H63b C63 C62 109.54(9) . . ?
H63b C63 H63a 108.1 . . ?
C64 C63 C62 110.54(14) . . ?
C64 C63 H63a 109.54(8) . . ?
C64 C63 H63b 109.54(9) . . ?
H64a C64 C63 109.34(9) . . ?
H64b C64 C63 109.34(9) . . ?
H64b C64 H64a 108.0 . . ?
C65 C64 C63 111.44(13) . . ?
C65 C64 H64a 109.34(9) . . ?
C65 C64 H64b 109.34(9) . . ?
H65a C65 C64 109.71(9) . . ?
H65b C65 C64 109.71(9) . . ?
H65b C65 H65a 108.2 . . ?
C66 C65 C64 109.78(13) . . ?
C66 C65 H65a 109.71(8) . . ?
C66 C65 H65b 109.71(8) . . ?
C61 C66 O55 112.37(11) . . ?
C65 C66 O55 108.22(11) . . ?
C65 C66 C61 111.87(13) . . ?
H66 C66 O55 108.08(7) . . ?
H66 C66 C61 108.08(8) . . ?
H66 C66 C65 108.08(8) . . ?
H67a C67 O55 109.86(9) . . ?
H67b C67 O55 109.86(8) . . ?
H67b C67 H67a 108.3 . . ?
C68 C67 O55 109.11(12) . . ?
C68 C67 H67a 109.86(9) . . ?
C68 C67 H67b 109.86(9) . . ?
C67 C68 O56 109.70(13) . . ?
H68a C68 O56 109.73(8) . . ?
H68a C68 C67 109.73(9) . . ?
H68b C68 O56 109.73(7) . . ?
H68b C68 C67 109.73(8) . . ?
H68b C68 H68a 108.2 . . ?
H69a C69 O56 109.83(8) . . ?
H69b C69 O56 109.83(7) . . ?
H69b C69 H69a 108.3 . . ?
C70 C69 O56 109.26(12) . . ?
C70 C69 H69a 109.83(9) . . ?
C70 C69 H69b 109.83(8) . . ?
C69 C70 O51 108.48(12) . . ?
H70a C70 O51 110.00(8) . . ?
H70a C70 C69 110.00(8) . . ?
H70b C70 O51 110.00(7) . . ?
H70b C70 C69 110.00(8) . . ?
H70b C70 H70a 108.4 . . ?
H21a N21 C21 73.8(13) . 2_757 ?
H21b N21 C21 159.1(16) . 2_757 ?
H21b N21 H21a 127(2) . . ?
C21A N21 C21 47.7(3) 2_757 2_757 ?
C21A N21 H21a 121.4(13) 2_757 . ?
C21A N21 H21b 111.7(16) 2_757 . ?
N21 C21A S21 126.80(14) 2_757 2_757 ?
C21A C21A S21 120.74(17) 2_757 2_757 ?
C21A C21A N21 112.45(19) 2_757 2_757 ?

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
S11 C11 N11 C11A 176.9(5) . . . . ?
S11 C11 C12 S12 -176.48(19) . . . . ?
S11 C11 C12 N12 5.0(2) . . . . ?
S11 C12A N12 C12 -177.9(4) . . . . ?
S11 C12A C11A S12 176.90(14) . . . . ?
S11 C12A C11A N11 -5.60(19) . . . . ?
S12 C12 N12 C12A -180.0(5) . . . . ?
S12 C12 C11 N11 2.7(3) . . . . ?
S12 C11A N11 C11 178.7(4) . . . . ?
S12 C11A C12A N12 -2.39(19) . . . . ?
N11 C11 C12 N12 -175.9(2) . . . . ?
N11 C11A C12A N12 175.11(19) . . . . ?
S21 C21 C21 S21 -180.0(5) . . 2_757 2_757 ?
S21 C21 C21 N21 -0.2(4) . . 2_757 . ?
S21 C21 N21 C21A 179.9(8) . . 2_757 . ?
S21 C21A N21 C21 -179.6(4) . 2_757 . 2_757 ?
S21 C21A C21A S21 180.00(14) . 2_757 . 2_757 ?
S21 C21A C21A N21 -0.65(14) . 2_757 . 2_757 ?
C21 C21 N21 C21A 0.3(4) . 2_757 . 2_757 ?
C21 N21 C21A C21A 0.3(4) . 2_757 . 2_757 ?
O31 C33 C32 C31 -177.90(11) . . . . ?
O31 C33 C38 O33 -58.56(12) . . 2_666 2_666 ?
O31 C33 C38 C39 179.42(11) . . 2_666 2_666 ?
O31 C34 C35 O32 -64.03(12) . . . . ?
O32 C36 C37 O33 -64.53(12) . . . . ?
O33 C38 C33 C32 -62.65(12) . . 2_666 2_666 ?
O33 C38 C39 C40 60.33(13) . . . . ?
C31 C32 C33 C38 57.80(13) . . . 2_666 ?
C31 C40 C39 C38 56.81(13) 2_666 . . . ?
C32 C33 C38 C39 -59.38(12) . . 2_666 2_666 ?
C33 C38 C39 C40 -58.59(12) 2_666 . . . ?
O51 C51 C52 C53 178.04(12) . . . . ?
O51 C51 C56 O52 55.57(12) . . . . ?
O51 C51 C56 C55 177.16(12) . . . . ?
O51 C70 C69 O56 65.55(12) . . . . ?
O52 C56 C51 C52 -65.82(12) . . . . ?
O52 C56 C55 C54 65.05(14) . . . . ?
O52 C57 C58 O53 -60.78(13) . . . . ?
O53 C59 C60 O54 -62.50(13) . . . . ?
O54 C61 C62 C63 59.88(14) . . . . ?
O54 C61 C66 O55 59.32(12) . . . . ?
O54 C61 C66 C65 -62.65(12) . . . . ?
O55 C66 C61 C62 -179.50(13) . . . . ?
O55 C66 C65 C64 178.20(12) . . . . ?
O55 C67 C68 O56 65.40(14) . . . . ?
C51 C52 C53 C54 57.39(14) . . . . ?
C51 C56 C55 C54 -54.62(13) . . . . ?
C52 C53 C54 C55 -56.73(15) . . . . ?
C53 C54 C55 C56 55.86(15) . . . . ?
C61 C62 C63 C64 57.64(15) . . . . ?
C61 C66 C65 C64 -57.48(13) . . . . ?
C62 C63 C64 C65 -56.37(14) . . . . ?
C63 C64 C65 C66 55.86(15) . . . . ?
N21 C21A C21A N21 -180.0(2) . 2_757 . 2_757 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.805
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
H21a N21 1 0.8900 0.0400 0.1201
H21b N21 1 0.8900 0.0400 0.0108

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S11 C11 1 1
S11 C12 1 6
S11 C11A 1 1
S11 C12A 1 6
S12 C11 1 8
S12 C12 1 2
S12 C11A 1 8
S12 C12A 1 2
N11 C11 1 3
N11 C12 1 4
N11 C11A 1 3
N11 C12A 1 4
N12 C11 1 9
N12 C12 1 5
N12 C11A 1 9
N12 C12A 1 5
C11 C12 1 7
C11A C12A 1 7
S21 C21 1 10
S21 C21A 1 10
N21 C21 1 11
N21 C21A 1 11

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.2424 0.5212 0.5212
2 0.0200 2.2313 0.5476 0.5476
3 0.0200 1.3562 0.0142 0.0142
4 0.0400 2.3475 0.0069 0.0069
5 0.0200 1.3643 0.0124 0.0124
6 0.0400 2.2303 0.5503 0.5503
7 0.0200 1.5119 0.0029 0.0029
8 0.0400 2.2201 0.5224 0.5224
9 0.0400 2.3377 0.0106 0.0106
10 0.0200 2.2480 0.5388 0.5388
11 0.0200 2.3502 0.0287 0.0287

# start Validation Reply Form
_vrf_PLAT770_exp_89_red1_abs1    
;
PROBLEM: Suspect C-H Bond in CIF:  H11B     --C11       .       1.53 Ang.  
RESPONSE: The error is associated with the disordered thioxamide unit
;
# end Validation Reply Form
####################################################################### 
# 
# 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_43_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412479'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C20 H36 O6, 2(C6 H5 N3 O4)'
_chemical_formula_sum            'C32 H46 N6 O14'
_chemical_formula_weight         738.754
_chemical_oxdiff_formula         'C36 H49 N3 O4 F9 I1'
_chemical_oxdiff_usercomment     '100K '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.3820(1)
_cell_length_b                   11.4920(2)
_cell_length_c                   19.2230(3)
_cell_angle_alpha                86.229(2)
_cell_angle_beta                 80.130(1)
_cell_angle_gamma                84.865(2)
_cell_volume                     1814.54(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12360
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6850
_cell_measurement_theta_min      4.4020
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             787.088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 4 -6 0.0851
0 5 -9 0.0935
5 -2 2 0.0681
-2 -4 8 0.1080
-5 2 -2 0.0891
2 3 -10 0.1202
1 5 9 0.0620
-2 -7 0 0.0851
-2 -7 -5 0.0832
0 -3 -12 0.1190
-5 -3 -4 0.0697
5 2 7 0.0745
5 4 2 0.0864
4 -5 4 0.0825
-5 2 1 0.0918
-1 6 5 0.0534
1 6 -5 0.0793
4 4 9 0.0655
4 6 2 0.0791
1 -7 0 0.0863
3 -5 -5 0.0976

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
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
-3.9688 3.6840 -6.0040 -0.2174 -0.9065 0.3619
-0.3530 4.8841 -8.8737 -0.0956 -0.3970 0.9128
5.1866 -1.6068 1.9755 0.2303 0.9620 0.1469
-1.7188 -4.3882 8.3516 0.0061 0.0229 -0.9997
-5.1426 1.7775 -2.2960 -0.2315 -0.9666 -0.1101
1.5143 2.9491 -10.0415 -0.2202 0.0535 0.9740
1.1619 5.4599 9.0729 0.9718 -0.2328 -0.0378
-2.1817 -7.0266 -0.1082 -0.6738 0.1608 -0.7212
-1.8604 -6.8848 -4.7787 -0.8932 0.2136 -0.3957
-0.1115 -2.6007 -11.7697 -0.8343 0.2002 0.5137
-5.0855 -3.0754 -3.8317 -0.6972 -0.5964 -0.3977
4.8506 1.7389 7.2349 0.7586 0.6486 0.0621
4.9532 3.6675 1.7176 0.6264 0.5361 0.5659
3.5078 -4.8248 4.4912 0.0238 0.9186 -0.3945
-4.9509 1.8279 1.3781 -0.0241 -0.9474 -0.3192
-1.2108 6.4431 5.0460 0.7214 -0.6840 0.1084
1.1279 6.3538 -5.2542 0.2854 -0.2713 0.9192
3.5188 3.6604 9.3536 0.9585 0.2845 -0.0181
3.8852 5.6710 1.5267 0.7240 0.2143 0.6557
1.2820 -7.0630 -0.0281 -0.5026 0.7297 -0.4635
2.5525 -5.3267 -5.0162 -0.5649 0.8211 0.0817

_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9826
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42169
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9826
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.75
_diffrn_reflns_theta_min         3.87
_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 0.9995
_diffrn_measured_fraction_theta_max 0.9826
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  70.00   0.50    0.05    --    0.00  53.00  69.00  100
  2  ω    -37.00   4.00   0.50    0.05    --    0.00  53.00  69.00   82
  3  ω     40.00  96.00   0.50    0.20    --   66.57  53.00  69.00  112
  4  ω     99.00 134.00   0.50    0.20    --   66.57  53.00  69.00   70
  5  ω     94.00 159.00   0.50    0.20    --  121.75 -53.00 -74.00  130
  6  ω     41.00  76.00   0.50    0.20    --  121.75 -53.00 -74.00   70
  7  ω    -44.00 -11.00   0.50    0.05    --    0.00 -77.00  90.00   66
  8  ω    -58.00  36.00   0.50    0.05    --    0.00 -53.00 -74.00  188
  9  ω    -82.00 -50.00   0.50    0.05    --    0.00 -77.00  90.00   64
 10  ω     50.00  78.00   0.50    0.05    --    0.00  57.00 150.00   56
 11  ω    -35.00  44.00   0.50    0.05    --    0.00  57.00 150.00  158
 12  ω    -95.00 -41.00   0.50    0.05    --    0.00-178.00 -90.00  108
 13  ω    -36.00  -5.00   0.50    0.05    --   14.00 111.00  62.69   62
 14  ω    -24.00   1.00   0.50    0.20    --   34.00 107.00   0.45   50
 15  ω      2.00  27.00   0.50    0.20    --   54.00  97.00 -77.46   50
 16  ω      2.00  27.00   0.50    0.20    --   54.00  97.00 160.01   50
 17  ω      8.00  34.00   0.50    0.20    --   58.00  93.00  38.31   52
 18  ω      7.00  32.00   0.50    0.20    --   58.00  94.00-136.63   50
 19  ω     17.00  42.00   0.50    0.20    --   62.00  87.00 173.87   50
 20  ω     15.00  42.00   0.50    0.20    --   62.00  90.00 138.49   54
 21  ω     17.00  42.00   0.50    0.20    --   66.00  90.00 -46.24   50
 22  ω     16.00  41.00   0.50    0.20    --   66.00  92.00-117.41   50
 23  ω     17.00  42.00   0.50    0.20    --   66.00  92.00 -15.11   50
 24  ω     17.00  43.00   0.50    0.20    --   66.00  90.00  74.04   52
 25  ω     16.00  41.00   0.50    0.20    --   66.00  92.00-137.71   50
 26  ω     53.00  98.00   0.50    0.20    --   66.57 -94.00   0.00   90
 27  ω     53.00 106.00   0.50    0.20    --   66.57 -94.00  60.00  106
 28  ω     52.00 104.00   0.50    0.20    --   66.57 -94.00 150.00  104
 29  ω    -22.00 130.00   0.50    0.20    --   66.57 -30.00 -60.00  304
 30  ω    -29.00 154.00   0.50    0.20    --   66.57   0.00  90.00  366
 31  ω    -12.00 103.00   0.50    0.20    --   66.57 -53.00 -74.00  230
 32  ω     56.00  86.00   0.50    0.20    --   66.57 -94.00-120.00   60
 33  ω     82.00 107.00   0.50    0.20    --   70.00  75.00-120.86   50
 34  ω     31.00  64.00   0.50    0.20    --   70.00  75.00-120.86   66
 35  ω     84.00 109.00   0.50    0.20    --   74.00  76.00 -96.58   50
 36  ω     75.00 109.00   0.50    0.20    --   74.00  77.00 -32.52   68
 37  ω     31.00  58.00   0.50    0.20    --   74.00  77.00 -32.52   54
 38  ω     36.00  62.00   0.50    0.20    --   74.00  76.00 -96.58   52
 39  ω     31.00  63.00   0.50    0.20    --   74.00  77.00 148.99   64
 40  ω     36.00  61.00   0.50    0.20    --   78.00  74.00   5.20   50
 41  ω     84.00 109.00   0.50    0.20    --   82.00  76.00 -78.98   50
 42  ω     40.00  77.00   0.50    0.20    --   82.00  76.00 160.96   74
 43  ω     40.00  65.00   0.50    0.20    --   82.00  76.00 -78.98   50
 44  ω     39.00  85.00   0.50    0.20    --   82.00  77.00  76.57   92
 45  ω     40.00  67.00   0.50    0.20    --   82.00  77.00-172.43   54
 46  ω     44.00  70.00   0.50    0.20    --   86.00  76.00 109.10   52
 47  ω     45.00  71.00   0.50    0.20    --   86.00  76.00-142.67   52
 48  ω     44.00  69.00   0.50    0.20    --   86.00  74.00 -37.86   50
 49  ω     48.00  73.00   0.50    0.20    --   90.00  75.00  24.20   50
 50  ω     51.00  77.00   0.50    0.20    --   90.00  77.00  40.93   52
 51  ω     48.00  75.00   0.50    0.20    --   90.00  74.00-125.92   54
 52  ω     48.00  74.00   0.50    0.20    --   90.00  76.00   0.63   52
 53  ω    130.00 156.00   0.50    0.20    --   94.00  72.00 -14.77   52
 54  ω     54.00  95.00   0.50    0.20    --   94.00  77.00  63.76   82
 55  ω     52.00  78.00   0.50    0.20    --   94.00  77.00 106.94   52
 56  ω     53.00  78.00   0.50    0.20    --   94.00  72.00 -14.77   50
 57  ω    128.00 154.00   0.50    0.20    --   94.00  68.00-161.33   52
 58  ω     55.00  81.00   0.50    0.20    --   94.00  68.00-161.33   52
 59  ω     52.00  78.00   0.50    0.20    --   94.00  76.00 146.81   52
 60  ω     52.00  78.00   0.50    0.20    --   94.00  75.00-111.45   52
 61  ω     52.00 109.00   0.50    0.20    --   94.00  75.00 -73.64  114
 62  ω     56.00  81.00   0.50    0.20    --   98.00  74.00 -10.49   50
 63  ω    124.00 176.00   0.50    0.20    --   98.00  70.00  32.97  104
 64  ω    111.00 177.00   0.50    0.20    --   98.00  71.00 -46.38  132
 65  ω     58.00  83.00   0.50    0.20    --   98.00  71.00 -46.38   50
 66  ω     58.00 101.00   0.50    0.20    --   98.00  70.00  32.97   86
 67  ω     62.00  91.00   0.50    0.20    --  102.00  76.00  42.68   58
 68  ω    121.00 170.00   0.50    0.20    --  102.00  71.00-122.72   98
 69  ω     62.00  88.00   0.50    0.20    --  102.00  71.00-122.72   52
 70  ω     60.00 103.00   0.50    0.20    --  102.00  74.00 115.00   86
 71  ω     60.00 106.00   0.50    0.20    --  102.00  75.00   6.83   92
 72  ω     63.00  88.00   0.50    0.20    --  106.00  77.00-163.03   50
 73  ω     64.00  90.00   0.50    0.20    --  106.00  74.00 155.04   52
 74  ω    134.00 160.00   0.50    0.20    --  106.00  70.00 142.04   52
 75  ω     66.00  92.00   0.50    0.20    --  106.00  70.00 142.04   52
 76  ω     65.00 109.00   0.50    0.20    --  106.00  75.00-175.74   88
 77  ω     64.00  89.00   0.50    0.20    --  106.00  74.00 -60.20   50
 78  ω    141.00 177.00   0.50    0.20    --  110.00  62.00-108.92   72
 79  ω     75.00 101.00   0.50    0.20    --  110.00  62.00-108.92   52
 80  ω    109.00 178.00   0.50    0.20    --  114.00  67.00 165.02  138
 81  ω     76.00 101.00   0.50    0.20    --  114.00  67.00 165.02   50
 82  ω     72.00  97.00   0.50    0.20    --  114.00  76.00-118.20   50
 83  ω     74.00 105.00   0.50    0.20    --  121.75 -91.00 -30.00   62
 84  ω    125.00 151.00   0.50    0.20    --  121.75  50.00   0.00   52
 85  ω    107.00 144.00   0.50    0.20    --  121.75 -50.00-180.00   74
 86  ω    119.00 178.00   0.50    0.20    --  121.75  63.00 -60.00  118
 87  ω     86.00 113.00   0.50    0.20    --  121.75  63.00 -60.00   54
 88  ω     80.00 108.00   0.50    0.20    --  121.75  75.00-115.86   56
 89  ω     39.00  81.00   0.50    0.20    --  121.75 -50.00-180.00   84
 90  ω    129.00 170.00   0.50    0.20    --  121.75  70.00 102.09   82
 91  ω     82.00 122.00   0.50    0.20    --  121.75  70.00 102.09   80
 92  ω     46.00 101.00   0.50    0.20    --  121.75 -91.00  60.00  110
 93  ω     64.00 108.00   0.50    0.20    --  121.75-107.00 -52.80   88
 94  ω    111.00 154.00   0.50    0.20    --  121.75 -63.00 120.00   86
 95  ω     85.00 168.00   0.50    0.20    --  121.75  63.00 -90.00  166
 96  ω     65.00  91.00   0.50    0.20    --  121.75 -63.00 120.00   52
 97  ω     90.00 174.00   0.50    0.20    --  121.75  57.00  40.61  168
 98  ω    121.00 177.00   0.50    0.20    --  121.75  40.00 179.36  112
 99  ω    114.00 140.00   0.50    0.20    --  121.75  46.00 108.26   52
100  ω     79.00 106.00   0.50    0.20    --  121.75  46.00 108.26   54
101  ω    124.00 178.00   0.50    0.20    --  121.75  63.00  60.00  108
102  ω     87.00 113.00   0.50    0.20    --  121.75  63.00  60.00   52
103  ω     79.00 105.00   0.50    0.20    --  121.75  76.00 161.98   52
104  ω     47.00  88.00   0.50    0.20    --  121.75 -91.00 -90.00   82
105  ω    142.00 177.00   0.50    0.20    --  121.75  53.00  69.00   70
106  ω     87.00 137.00   0.50    0.20    --  121.75  63.00 -30.00  100
107  ω     46.00 103.00   0.50    0.20    --  121.75 -91.00 150.00  114
108  ω     66.00 108.00   0.50    0.20    --  121.75-110.00  67.89   84
109  ω    126.00 178.00   0.50    0.20    --  121.75  50.00-120.00  104
110  ω     46.00 106.00   0.50    0.20    --  121.75 -91.00  90.00  120
111  ω     47.00 105.00   0.50    0.20    --  121.75 -91.00 -60.00  116
112  ω     83.00 119.00   0.50    0.20    --  121.75  50.00-120.00   72
113  ω     63.00 107.00   0.50    0.20    --  121.75-101.00-154.82   88
114  ω     85.00 175.00   0.50    0.20    --  121.75  63.00-150.00  180
115  ω     82.00 177.00   0.50    0.20    --  121.75  71.00 132.09  190
116  ω     86.00 112.00   0.50    0.20    --  121.75  63.00  90.00   52
117  ω     96.00 147.00   0.50    0.20    --  121.75 -37.00  60.00  102
118  ω     42.00  82.00   0.50    0.20    --  121.75 -37.00  60.00   80
119  ω     82.00 107.00   0.50    0.20    --  121.75  74.00 -17.46   50
120  ω     89.00 178.00   0.50    0.20    --  121.75  68.00   1.42  178
121  ω     98.00 123.00   0.50    0.20    --  121.75-140.00 -24.41   50
122  ω     87.00 176.00   0.50    0.20    --  121.75  63.00 120.00  178
123  ω     81.00 108.00   0.50    0.20    --  121.75  75.00   8.73   54
124  ω     50.00  78.00   0.50    0.20    --  121.75 -91.00   0.00   56
125  ω    135.00 176.00   0.50    0.20    --  121.75  50.00 -30.00   82
126  ω     83.00 108.00   0.50    0.20    --  121.75  77.00 169.59   50
127  ω    136.00 162.00   0.50    0.20    --  121.75  72.00 -77.12   52
128  ω     88.00 114.00   0.50    0.20    --  121.75  50.00   0.00   52
129  ω     54.00  94.00   0.50    0.20    --  121.75 -91.00 120.00   80
130  ω     80.00 118.00   0.50    0.20    --  121.75  72.00 -77.12   76
131  ω     86.00 117.00   0.50    0.20    --  121.75  50.00 -30.00   62
132  ω     84.00 118.00   0.50    0.20    --  121.75  53.00  69.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0490448000
_diffrn_orient_matrix_UB_12      0.0798496000
_diffrn_orient_matrix_UB_13      0.0527763000
_diffrn_orient_matrix_UB_21      0.1635337000
_diffrn_orient_matrix_UB_22      -0.0736285000
_diffrn_orient_matrix_UB_23      -0.0022931000
_diffrn_orient_matrix_UB_31      0.0766674000
_diffrn_orient_matrix_UB_32      0.0797912000
_diffrn_orient_matrix_UB_33      -0.0620009000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6603
_reflns_number_total             7616
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5127
_refine_diff_density_min         -0.4048
_refine_diff_density_rms         0.0562
_refine_ls_d_res_high            0.7889
_refine_ls_d_res_low             11.4308
_refine_ls_goodness_of_fit_ref   1.0473
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.0473
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+1.5077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1588
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00Z(H00Z), C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00a,H00b), C00W(H00c,H00d), C00X(H00e,H00f), C010(H01a,H01b), C011(H01c,
 H01d), C012(H01e,H01f), C014(H01g,H01h), C016(H01i,H01j), C017(H01k,H01l),
 C019(H01m,H01n), C01A(H01o,H01p), C01B(H01q,H01r), C01C(H01s,H01t), C01D(H01u,
 H01v), C01E(H01w,H01x), C01F(H01y,H)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00i), C00L(H00L), C00O(H00O), C00P(H00P), C00T(H00T), C01G(H01z)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O001 O 0.78607(17) 0.43858(13) 0.29856(8) 0.0374(3) Uani 1.000000 .
O002 O 0.83209(18) 0.85115(13) 0.29830(8) 0.0397(3) Uani 1.000000 .
O003 O 0.88542(17) 0.61513(13) 0.37130(8) 0.0406(3) Uani 1.000000 .
O004 O 0.55346(18) 0.51645(13) 0.20363(8) 0.0403(3) Uani 1.000000 .
O005 O 0.54903(18) 0.93808(13) 0.23409(8) 0.0412(3) Uani 1.000000 .
O006 O 0.4121(2) 0.74937(13) 0.19871(9) 0.0453(4) Uani 1.000000 .
O007 O 0.6252(2) 0.63511(15) 0.58933(9) 0.0503(4) Uani 1.000000 .
O008 O 0.5126(2) 0.79796(16) 0.63148(9) 0.0561(4) Uani 1.000000 .
N009 N 0.5481(2) 0.72975(17) 0.58345(10) 0.0417(4) Uani 1.000000 .
O00A O 0.2146(3) 1.06832(17) 0.48631(11) 0.0658(6) Uani 1.000000 .
N00B N 0.5293(2) 0.65059(17) 0.33949(11) 0.0412(4) Uani 1.000000 .
N00C N 0.8224(3) 0.68313(19) 0.18518(10) 0.0414(4) Uani 1.000000 .
O00D O 0.2156(3) 1.02939(18) 0.37745(11) 0.0717(6) Uani 1.000000 .
O00E O 1.1700(3) 0.9392(2) 0.01454(13) 0.0768(7) Uani 1.000000 .
O00F O 0.7202(4) 0.4688(3) -0.01669(16) 0.0946(9) Uani 1.000000 .
N00G N 0.2538(3) 1.00543(18) 0.43581(12) 0.0533(5) Uani 1.000000 .
C00H C 0.5389(2) 0.68963(18) 0.46079(11) 0.0354(4) Uani 1.000000 .
H00i H 0.6025(2) 0.61837(18) 0.46733(11) 0.0425(5) Uiso 1.000000 R
C00I C 0.4902(2) 0.72050(18) 0.39527(11) 0.0343(4) Uani 1.000000 .
C00J C 0.4933(2) 0.76387(18) 0.51568(11) 0.0365(4) Uani 1.000000 .
C00K C 0.8638(3) 0.69482(19) 0.11370(11) 0.0374(4) Uani 1.000000 .
C00L C 0.3946(2) 0.82589(18) 0.38892(12) 0.0368(4) Uani 1.000000 .
H00L H 0.3587(2) 0.84920(18) 0.34546(12) 0.0441(5) Uiso 1.000000 R
N00M N 0.8081(4) 0.5428(3) -0.04538(15) 0.0801(10) Uani 1.000000 .
C00N C 0.3529(3) 0.89530(19) 0.44572(12) 0.0404(5) Uani 1.000000 .
C00O C 0.9639(3) 0.7810(2) 0.08100(12) 0.0413(5) Uani 1.000000 .
H00O H 1.0008(3) 0.8355(2) 0.10850(12) 0.0496(6) Uiso 1.000000 R
C00P C 0.3998(3) 0.86838(19) 0.51090(12) 0.0415(5) Uani 1.000000 .
H00P H 0.3700(3) 0.91803(19) 0.54940(12) 0.0498(6) Uiso 1.000000 R
N00Q N 1.1162(3) 0.8790(3) -0.02383(13) 0.0719(8) Uani 1.000000 .
O00R O 0.8592(3) 0.5518(3) -0.11007(12) 0.1020(10) Uani 1.000000 .
C00S C 0.9559(2) 0.4980(2) 0.37470(12) 0.0400(5) Uani 1.000000 .
H00S H 1.0714(2) 0.4998(2) 0.38129(12) 0.0480(6) Uiso 1.000000 R
C00T C 0.8107(3) 0.6165(2) 0.07070(12) 0.0434(5) Uani 1.000000 .
H00T H 0.7416(3) 0.5576(2) 0.09093(12) 0.0521(6) Uiso 1.000000 R
C00U C 0.8646(3) 0.4349(2) 0.43919(12) 0.0410(5) Uani 1.000000 .
H00a H 0.8715(3) 0.4763(2) 0.48202(12) 0.0491(6) Uiso 1.000000 R
H00b H 0.7485(3) 0.4360(2) 0.43466(12) 0.0491(6) Uiso 1.000000 R
C00V C 0.3696(3) 0.8635(2) 0.16851(13) 0.0433(5) Uani 1.000000 .
H00V H 0.3499(3) 0.8547(2) 0.11933(13) 0.0520(6) Uiso 1.000000 R
C00W C 0.7618(3) 0.3798(2) 0.23869(13) 0.0436(5) Uani 1.000000 .
H00c H 0.8312(3) 0.4103(2) 0.19560(13) 0.0523(6) Uiso 1.000000 R
H00d H 0.7919(3) 0.2950(2) 0.24513(13) 0.0523(6) Uiso 1.000000 R
C00X C 0.9998(3) 0.6993(2) 0.34906(12) 0.0428(5) Uani 1.000000 .
H00e H 1.0868(3) 0.6891(2) 0.37835(12) 0.0514(6) Uiso 1.000000 R
H00f H 1.0500(3) 0.6887(2) 0.29916(12) 0.0514(6) Uiso 1.000000 R
O00Y O 1.1437(3) 0.8859(4) -0.08819(12) 0.1180(13) Uani 1.000000 .
C00Z C 0.9539(3) 0.4354(2) 0.30752(13) 0.0437(5) Uani 1.000000 .
H00Z H 1.0178(3) 0.4772(2) 0.26617(13) 0.0524(6) Uiso 1.000000 R
C010 C 0.5860(3) 0.40001(19) 0.23097(13) 0.0434(5) Uani 1.000000 .
H01a H 0.5167(3) 0.38752(19) 0.27755(13) 0.0521(6) Uiso 1.000000 R
H01b H 0.5603(3) 0.34355(19) 0.19856(13) 0.0521(6) Uiso 1.000000 R
C011 C 0.7500(3) 0.9647(2) 0.30491(13) 0.0441(5) Uani 1.000000 .
H01c H 0.8264(3) 1.0210(2) 0.31355(13) 0.0529(6) Uiso 1.000000 R
H01d H 0.6602(3) 0.9637(2) 0.34570(13) 0.0529(6) Uiso 1.000000 R
C012 C 0.9152(3) 0.8195(2) 0.35637(12) 0.0450(5) Uani 1.000000 .
H01e H 0.9958(3) 0.8766(2) 0.35825(12) 0.0540(6) Uiso 1.000000 R
H01f H 0.8364(3) 0.8215(2) 0.40108(12) 0.0540(6) Uiso 1.000000 R
C013 C 0.5117(3) 0.9385(2) 0.16469(13) 0.0447(5) Uani 1.000000 .
H013 H 0.6076(3) 0.9029(2) 0.13256(13) 0.0537(6) Uiso 1.000000 R
C014 C 0.3830(3) 0.5441(2) 0.20730(15) 0.0483(6) Uani 1.000000 .
H01g H 0.3348(3) 0.4807(2) 0.18751(15) 0.0579(7) Uiso 1.000000 R
H01h H 0.3306(3) 0.5511(2) 0.25724(15) 0.0579(7) Uiso 1.000000 R
C015 C 0.8617(3) 0.6273(3) -0.00187(13) 0.0550(7) Uani 1.000000 .
C016 C 0.2155(3) 0.9177(2) 0.21100(13) 0.0453(5) Uani 1.000000 .
H01i H 0.1253(3) 0.8683(2) 0.20955(13) 0.0544(6) Uiso 1.000000 R
H01j H 0.2300(3) 0.9199(2) 0.26093(13) 0.0544(6) Uiso 1.000000 R
C017 C 0.3127(3) 1.1170(2) 0.17976(15) 0.0506(6) Uani 1.000000 .
H01k H 0.3337(3) 1.1257(2) 0.22822(15) 0.0607(7) Uiso 1.000000 R
H01l H 0.2847(3) 1.1959(2) 0.15914(15) 0.0607(7) Uiso 1.000000 R
C018 C 1.0082(3) 0.7856(3) 0.00867(12) 0.0520(6) Uani 1.000000 .
C019 C 0.9344(3) 0.3086(2) 0.44725(15) 0.0518(6) Uani 1.000000 .
H01m H 1.0461(3) 0.3073(2) 0.45770(15) 0.0621(7) Uiso 1.000000 R
H01n H 0.8675(3) 0.2678(2) 0.48739(15) 0.0621(7) Uiso 1.000000 R
C01A C 1.0297(3) 0.3101(2) 0.31644(16) 0.0566(7) Uani 1.000000 .
H01o H 1.1442(3) 0.3122(2) 0.32271(16) 0.0680(8) Uiso 1.000000 R
H01p H 1.0287(3) 0.2680(2) 0.27323(16) 0.0680(8) Uiso 1.000000 R
C01B C 0.3536(3) 0.6573(2) 0.16619(15) 0.0508(6) Uani 1.000000 .
H01q H 0.4107(3) 0.6518(2) 0.11683(15) 0.0610(7) Uiso 1.000000 R
H01r H 0.2360(3) 0.6737(2) 0.16535(15) 0.0610(7) Uiso 1.000000 R
C01C C 0.6842(3) 1.0021(2) 0.23931(14) 0.0468(5) Uani 1.000000 .
H01s H 0.6498(3) 1.0868(2) 0.23962(14) 0.0562(6) Uiso 1.000000 R
H01t H 0.7701(3) 0.9889(2) 0.19769(14) 0.0562(6) Uiso 1.000000 R
C01D C 0.4651(3) 1.0615(2) 0.13497(14) 0.0515(6) Uani 1.000000 .
H01u H 0.5560(3) 1.1113(2) 0.13382(14) 0.0618(7) Uiso 1.000000 R
H01v H 0.4457(3) 1.0570(2) 0.08589(14) 0.0618(7) Uiso 1.000000 R
C01E C 0.9372(3) 0.2450(2) 0.37992(16) 0.0561(7) Uani 1.000000 .
H01w H 0.9894(3) 0.1649(2) 0.38497(16) 0.0673(8) Uiso 1.000000 R
H01x H 0.8244(3) 0.2387(2) 0.37236(16) 0.0673(8) Uiso 1.000000 R
C01F C 0.1709(3) 1.0416(2) 0.18283(14) 0.0505(6) Uani 1.000000 .
H01y H 0.1432(3) 1.0389(2) 0.13495(14) 0.0606(7) Uiso 1.000000 R
H H 0.0745(3) 1.0763(2) 0.21405(14) 0.0606(7) Uiso 1.000000 R
C01G C 0.9601(3) 0.7115(3) -0.03503(13) 0.0619(8) Uani 1.000000 .
H01z H 0.9923(3) 0.7174(3) -0.08490(13) 0.0742(10) Uiso 1.000000 R
H00j H 0.831(3) 0.741(3) 0.2096(15) 0.052(8) Uiso 1.000000 .
H00g H 0.510(4) 0.684(3) 0.2980(16) 0.057(8) Uiso 1.000000 .
H00k H 0.744(4) 0.641(3) 0.2010(15) 0.052(8) Uiso 1.000000 .
H00h H 0.619(4) 0.604(3) 0.3359(16) 0.060(8) Uiso 1.000000 .


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
O001 C00W 1.424(2) . ?
O001 C00Z 1.443(2) . ?
O002 C011 1.422(3) . ?
O002 C012 1.425(3) . ?
O003 C00S 1.423(3) . ?
O003 C00X 1.417(2) . ?
O004 C010 1.426(3) . ?
O004 C014 1.427(3) . ?
O005 C013 1.421(3) . ?
O005 C01C 1.426(3) . ?
O006 C00V 1.440(3) . ?
O006 C01B 1.427(3) . ?
O007 N009 1.223(2) . ?
O008 N009 1.231(2) . ?
N009 C00J 1.472(3) . ?
O00A N00G 1.230(3) . ?
N00B C00I 1.359(3) . ?
N00B H00g 0.90(3) . ?
N00B H00h 0.88(3) . ?
N00C C00K 1.359(3) . ?
N00C H00j 0.85(3) . ?
N00C H00k 0.85(3) . ?
O00D N00G 1.226(3) . ?
O00E N00Q 1.210(4) . ?
O00F N00M 1.217(4) . ?
N00G C00N 1.470(3) . ?
C00H H00i 0.9500 . ?
C00H C00I 1.404(3) . ?
C00H C00J 1.382(3) . ?
C00I C00L 1.401(3) . ?
C00J C00P 1.381(3) . ?
C00K C00O 1.402(3) . ?
C00K C00T 1.409(3) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.373(3) . ?
N00M O00R 1.244(4) . ?
N00M C015 1.470(4) . ?
C00N C00P 1.384(3) . ?
C00O H00O 0.9500 . ?
C00O C018 1.375(3) . ?
C00P H00P 0.9500 . ?
N00Q O00Y 1.218(3) . ?
N00Q C018 1.501(4) . ?
C00S H00S 1.0000 . ?
C00S C00U 1.518(3) . ?
C00S C00Z 1.522(3) . ?
C00T H00T 0.9500 . ?
C00T C015 1.388(3) . ?
C00U H00a 0.9900 . ?
C00U H00b 0.9900 . ?
C00U C019 1.524(3) . ?
C00V H00V 1.0000 . ?
C00V C013 1.521(3) . ?
C00V C016 1.511(3) . ?
C00W H00c 0.9900 . ?
C00W H00d 0.9900 . ?
C00W C010 1.502(3) . ?
C00X H00e 0.9900 . ?
C00X H00f 0.9900 . ?
C00X C012 1.499(3) . ?
C00Z H00Z 1.0000 . ?
C00Z C01A 1.532(3) . ?
C010 H01a 0.9900 . ?
C010 H01b 0.9900 . ?
C011 H01c 0.9900 . ?
C011 H01d 0.9900 . ?
C011 C01C 1.485(4) . ?
C012 H01e 0.9900 . ?
C012 H01f 0.9900 . ?
C013 H013 1.0000 . ?
C013 C01D 1.533(3) . ?
C014 H01g 0.9900 . ?
C014 H01h 0.9900 . ?
C014 C01B 1.500(3) . ?
C015 C01G 1.380(4) . ?
C016 H01i 0.9900 . ?
C016 H01j 0.9900 . ?
C016 C01F 1.528(3) . ?
C017 H01k 0.9900 . ?
C017 H01l 0.9900 . ?
C017 C01D 1.526(3) . ?
C017 C01F 1.523(3) . ?
C018 C01G 1.366(4) . ?
C019 H01m 0.9900 . ?
C019 H01n 0.9900 . ?
C019 C01E 1.523(4) . ?
C01A H01o 0.9900 . ?
C01A H01p 0.9900 . ?
C01A C01E 1.520(4) . ?
C01B H01q 0.9900 . ?
C01B H01r 0.9900 . ?
C01C H01s 0.9900 . ?
C01C H01t 0.9900 . ?
C01D H01u 0.9900 . ?
C01D H01v 0.9900 . ?
C01E H01w 0.9900 . ?
C01E H01x 0.9900 . ?
C01F H01y 0.9900 . ?
C01F H 0.9900 . ?
C01G H01z 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Z O001 C00W 113.87(16) . . ?
C012 O002 C011 111.15(17) . . ?
C00X O003 C00S 113.96(16) . . ?
C014 O004 C010 110.74(17) . . ?
C01C O005 C013 114.30(17) . . ?
C01B O006 C00V 112.94(17) . . ?
O008 N009 O007 123.47(19) . . ?
C00J N009 O007 118.53(18) . . ?
C00J N009 O008 118.00(18) . . ?
H00g N00B C00I 115.0(19) . . ?
H00h N00B C00I 119(2) . . ?
H00h N00B H00g 113(3) . . ?
H00j N00C C00K 118.6(19) . . ?
H00k N00C C00K 116.4(19) . . ?
H00k N00C H00j 116(3) . . ?
O00D N00G O00A 123.8(2) . . ?
C00N N00G O00A 118.3(2) . . ?
C00N N00G O00D 117.93(19) . . ?
C00I C00H H00i 120.31(12) . . ?
C00J C00H H00i 120.31(12) . . ?
C00J C00H C00I 119.37(19) . . ?
C00H C00I N00B 122.21(19) . . ?
C00L C00I N00B 119.92(19) . . ?
C00L C00I C00H 117.85(19) . . ?
C00H C00J N009 118.06(19) . . ?
C00P C00J N009 117.88(19) . . ?
C00P C00J C00H 124.1(2) . . ?
C00O C00K N00C 121.6(2) . . ?
C00T C00K N00C 120.0(2) . . ?
C00T C00K C00O 118.4(2) . . ?
H00L C00L C00I 120.11(12) . . ?
C00N C00L C00I 119.8(2) . . ?
C00N C00L H00L 120.11(13) . . ?
O00R N00M O00F 124.5(3) . . ?
C015 N00M O00F 119.1(3) . . ?
C015 N00M O00R 116.4(4) . . ?
C00L C00N N00G 117.4(2) . . ?
C00P C00N N00G 118.53(19) . . ?
C00P C00N C00L 124.0(2) . . ?
H00O C00O C00K 120.37(13) . . ?
C018 C00O C00K 119.3(2) . . ?
C018 C00O H00O 120.37(16) . . ?
C00N C00P C00J 114.89(19) . . ?
H00P C00P C00J 122.56(13) . . ?
H00P C00P C00N 122.56(12) . . ?
O00Y N00Q O00E 125.5(3) . . ?
C018 N00Q O00E 119.0(2) . . ?
C018 N00Q O00Y 115.5(3) . . ?
H00S C00S O003 108.38(10) . . ?
C00U C00S O003 107.89(17) . . ?
C00U C00S H00S 108.38(11) . . ?
C00Z C00S O003 112.21(19) . . ?
C00Z C00S H00S 108.38(11) . . ?
C00Z C00S C00U 111.50(18) . . ?
H00T C00T C00K 120.75(14) . . ?
C015 C00T C00K 118.5(2) . . ?
C015 C00T H00T 120.75(16) . . ?
H00a C00U C00S 109.39(11) . . ?
H00b C00U C00S 109.39(11) . . ?
H00b C00U H00a 108.0 . . ?
C019 C00U C00S 111.2(2) . . ?
C019 C00U H00a 109.39(13) . . ?
C019 C00U H00b 109.39(12) . . ?
H00V C00V O006 108.44(11) . . ?
C013 C00V O006 108.84(18) . . ?
C013 C00V H00V 108.44(13) . . ?
C016 C00V O006 110.36(19) . . ?
C016 C00V H00V 108.44(13) . . ?
C016 C00V C013 112.2(2) . . ?
H00c C00W O001 109.97(12) . . ?
H00d C00W O001 109.97(11) . . ?
H00d C00W H00c 108.3 . . ?
C010 C00W O001 108.62(18) . . ?
C010 C00W H00c 109.97(14) . . ?
C010 C00W H00d 109.97(12) . . ?
H00e C00X O003 109.84(11) . . ?
H00f C00X O003 109.84(11) . . ?
H00f C00X H00e 108.3 . . ?
C012 C00X O003 109.19(18) . . ?
C012 C00X H00e 109.84(12) . . ?
C012 C00X H00f 109.84(12) . . ?
C00S C00Z O001 106.58(16) . . ?
H00Z C00Z O001 109.83(12) . . ?
H00Z C00Z C00S 109.83(12) . . ?
C01A C00Z O001 112.24(18) . . ?
C01A C00Z C00S 108.4(2) . . ?
C01A C00Z H00Z 109.83(14) . . ?
C00W C010 O004 109.85(18) . . ?
H01a C010 O004 109.69(12) . . ?
H01a C010 C00W 109.69(13) . . ?
H01b C010 O004 109.69(11) . . ?
H01b C010 C00W 109.69(12) . . ?
H01b C010 H01a 108.2 . . ?
H01c C011 O002 109.67(10) . . ?
H01d C011 O002 109.67(11) . . ?
H01d C011 H01c 108.2 . . ?
C01C C011 O002 109.97(18) . . ?
C01C C011 H01c 109.67(12) . . ?
C01C C011 H01d 109.67(13) . . ?
C00X C012 O002 110.59(18) . . ?
H01e C012 O002 109.53(11) . . ?
H01e C012 C00X 109.53(12) . . ?
H01f C012 O002 109.53(12) . . ?
H01f C012 C00X 109.53(12) . . ?
H01f C012 H01e 108.1 . . ?
C00V C013 O005 107.18(18) . . ?
H013 C013 O005 109.19(11) . . ?
H013 C013 C00V 109.19(13) . . ?
C01D C013 O005 112.9(2) . . ?
C01D C013 C00V 109.14(19) . . ?
C01D C013 H013 109.19(13) . . ?
H01g C014 O004 109.76(12) . . ?
H01h C014 O004 109.76(13) . . ?
H01h C014 H01g 108.2 . . ?
C01B C014 O004 109.54(19) . . ?
C01B C014 H01g 109.76(12) . . ?
C01B C014 H01h 109.76(15) . . ?
C00T C015 N00M 117.5(3) . . ?
C01G C015 N00M 118.6(3) . . ?
C01G C015 C00T 124.0(2) . . ?
H01i C016 C00V 109.22(13) . . ?
H01j C016 C00V 109.22(13) . . ?
H01j C016 H01i 107.9 . . ?
C01F C016 C00V 112.0(2) . . ?
C01F C016 H01i 109.22(13) . . ?
C01F C016 H01j 109.22(14) . . ?
H01l C017 H01k 108.1 . . ?
C01D C017 H01k 109.56(15) . . ?
C01D C017 H01l 109.56(14) . . ?
C01F C017 H01k 109.56(15) . . ?
C01F C017 H01l 109.56(13) . . ?
C01F C017 C01D 110.4(2) . . ?
N00Q C018 C00O 117.3(3) . . ?
C01G C018 C00O 124.4(3) . . ?
C01G C018 N00Q 118.3(2) . . ?
H01m C019 C00U 109.52(12) . . ?
H01n C019 C00U 109.52(14) . . ?
H01n C019 H01m 108.1 . . ?
C01E C019 C00U 110.6(2) . . ?
C01E C019 H01m 109.52(13) . . ?
C01E C019 H01n 109.52(15) . . ?
H01o C01A C00Z 109.42(12) . . ?
H01p C01A C00Z 109.42(13) . . ?
H01p C01A H01o 108.0 . . ?
C01E C01A C00Z 111.1(2) . . ?
C01E C01A H01o 109.42(13) . . ?
C01E C01A H01p 109.42(13) . . ?
C014 C01B O006 109.13(19) . . ?
H01q C01B O006 109.86(14) . . ?
H01q C01B C014 109.86(15) . . ?
H01r C01B O006 109.86(12) . . ?
H01r C01B C014 109.86(13) . . ?
H01r C01B H01q 108.3 . . ?
C011 C01C O005 110.49(18) . . ?
H01s C01C O005 109.55(11) . . ?
H01s C01C C011 109.55(13) . . ?
H01t C01C O005 109.55(12) . . ?
H01t C01C C011 109.55(13) . . ?
H01t C01C H01s 108.1 . . ?
C017 C01D C013 111.3(2) . . ?
H01u C01D C013 109.38(13) . . ?
H01u C01D C017 109.38(14) . . ?
H01v C01D C013 109.38(14) . . ?
H01v C01D C017 109.38(15) . . ?
H01v C01D H01u 108.0 . . ?
C01A C01E C019 110.8(2) . . ?
H01w C01E C019 109.49(13) . . ?
H01w C01E C01A 109.49(13) . . ?
H01x C01E C019 109.49(13) . . ?
H01x C01E C01A 109.49(13) . . ?
H01x C01E H01w 108.1 . . ?
C017 C01F C016 110.15(19) . . ?
H01y C01F C016 109.63(14) . . ?
H01y C01F C017 109.63(15) . . ?
H C01F C016 109.63(13) . . ?
H C01F C017 109.63(14) . . ?
H C01F H01y 108.1 . . ?
C018 C01G C015 115.5(2) . . ?
H01z C01G C015 122.25(15) . . ?
H01z C01G C018 122.25(16) . . ?

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
O001 C00W C010 O004 74.72(19) . . . . ?
O001 C00Z C00S O003 -58.23(19) . . . . ?
O001 C00Z C00S C00U 62.9(2) . . . . ?
O001 C00Z C01A C01E -58.7(2) . . . . ?
O002 C011 C01C O005 72.04(18) . . . . ?
O002 C012 C00X O003 -79.87(18) . . . . ?
O003 C00S C00U C019 -179.24(16) . . . . ?
O003 C00S C00Z C01A -179.27(18) . . . . ?
O004 C014 C01B O006 -64.0(2) . . . . ?
O005 C013 C00V O006 -55.48(19) . . . . ?
O005 C013 C00V C016 66.96(19) . . . . ?
O005 C013 C01D C017 -61.8(2) . . . . ?
O006 C00V C013 C01D -178.05(19) . . . . ?
O006 C00V C016 C01F 177.09(18) . . . . ?
O007 N009 C00J C00H -3.2(2) . . . . ?
O007 N009 C00J C00P 177.0(2) . . . . ?
O008 N009 C00J C00H 177.4(2) . . . . ?
O008 N009 C00J C00P -2.4(2) . . . . ?
N009 C00J C00H C00I -179.19(18) . . . . ?
N009 C00J C00P C00N 179.8(2) . . . . ?
O00A N00G C00N C00L 179.6(2) . . . . ?
O00A N00G C00N C00P -1.1(3) . . . . ?
N00B C00I C00H C00J -179.1(2) . . . . ?
N00B C00I C00L C00N 178.9(2) . . . . ?
N00C C00K C00O C018 177.0(2) . . . . ?
N00C C00K C00T C015 -176.9(2) . . . . ?
O00D N00G C00N C00L -0.7(3) . . . . ?
O00D N00G C00N C00P 178.6(2) . . . . ?
O00E N00Q C018 C00O 5.9(3) . . . . ?
O00E N00Q C018 C01G -174.2(3) . . . . ?
O00F N00M C015 C00T 1.2(3) . . . . ?
O00F N00M C015 C01G -179.4(3) . . . . ?
N00G C00N C00L C00I 179.40(19) . . . . ?
N00G C00N C00P C00J -179.7(2) . . . . ?
C00H C00I C00L C00N 0.5(2) . . . . ?
C00H C00J C00P C00N -0.0(2) . . . . ?
C00I C00L C00N C00P 0.1(3) . . . . ?
C00J C00P C00N C00L -0.4(3) . . . . ?
C00K C00O C018 N00Q -179.7(2) . . . . ?
C00K C00O C018 C01G 0.5(3) . . . . ?
C00K C00T C015 N00M 178.5(2) . . . . ?
C00K C00T C015 C01G -0.9(3) . . . . ?
N00M C015 C01G C018 -178.7(2) . . . . ?
C00O C018 N00Q O00Y -175.0(3) . . . . ?
C00O C018 C01G C015 -0.5(3) . . . . ?
N00Q C018 C01G C015 179.7(2) . . . . ?
C00S C00U C019 C01E -54.8(2) . . . . ?
C00S C00Z C01A C01E 58.75(19) . . . . ?
C00T C015 C01G C018 0.7(3) . . . . ?
C00U C019 C01E C01A 55.4(2) . . . . ?
C00V C013 C01D C017 57.3(2) . . . . ?
C00V C016 C01F C017 -55.0(2) . . . . ?
C00Z C01A C01E C019 -58.3(2) . . . . ?
C013 C01D C017 C01F -58.7(2) . . . . ?
C016 C01F C017 C01D 56.3(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_47_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412481'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '2(C H2 N S), C20 H36 O6, H2 O'
_chemical_formula_sum            'C22 H42 N2 O7 S2'
_chemical_formula_weight         510.720
_chemical_oxdiff_formula         'C34 S2 N2 Br2 F6 H48'
_chemical_oxdiff_usercomment     '100K '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.1890(1)
_cell_length_b                   14.7300(1)
_cell_length_c                   21.8560(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.560(1)
_cell_angle_gamma                90
_cell_volume                     2636.23(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20432
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3110
_cell_measurement_theta_min      3.6070
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             1110.175
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 3 0.0903
-1 -9 -2 0.1355
4 -5 7 0.0896
3 7 6 0.1044
4 2 -10 0.0632
2 -3 -13 0.0817
-3 -7 -4 0.1252
-3 0 12 0.1349
0 5 -12 0.0957
1 -3 13 0.0972
-5 4 -3 0.1344

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
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
0.9518 9.2135 2.7748 0.1019 0.4277 0.8982
-0.7148 -9.3447 -2.2815 -0.1140 -0.4780 -0.8709
3.5937 -5.0232 7.2336 -0.2298 -0.9588 0.1670
2.6563 7.1784 6.0550 0.0092 -0.0014 1.0000
3.7671 1.7382 -9.7737 0.9554 -0.2287 0.1870
1.5458 -3.2861 -12.7087 0.8385 -0.2012 -0.5065
-3.0978 -7.1539 -4.4133 -0.1466 0.0343 -0.9886
-3.0912 0.2291 11.6201 -0.9687 0.2321 0.0879
-0.0251 5.2849 -11.8193 0.8229 0.5663 0.0463
0.6457 -3.4960 13.0726 -0.8087 -0.5563 0.1911
-4.7452 3.9265 -2.5181 -0.1787 0.9601 -0.2150

_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9900
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60133
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9900
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.51
_diffrn_reflns_theta_min         3.62
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9900
_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  41.00   0.50    0.05    --    0.00  87.00  75.00  168
  2  ω     47.00  85.00   0.50    0.05    --   66.57 -87.00 -42.00   76
  3  ω     44.00 169.00   0.50    0.05    --  121.75 -87.00 -42.00  250
  4  ω     48.00  83.00   0.50    0.05    --    0.00  77.00 150.00   70
  5  ω    -70.00 -11.00   0.50    0.05    --    0.00 -77.00 -30.00  118
  6  ω    -94.00 -40.00   0.50    0.05    --    0.00 178.00-150.00  108
  7  ω    -42.00  45.00   0.50    0.05    --    0.00  77.00 150.00  174
  8  ω    -94.00 -54.00   0.50    0.05    --    0.00-178.00 -60.00   80
  9  ω    -85.00 -12.00   0.50    0.05    --    0.00 -77.00  90.00  146
 10  ω    -16.00  19.00   0.50    0.05    --   38.00 101.00 -99.39   70
 11  ω    -12.00  13.00   0.50    0.05    --   42.00 101.00 110.33   50
 12  ω     -3.00  22.00   0.50    0.05    --   50.00  99.00  49.69   50
 13  ω     17.00  42.00   0.50    0.05    --   62.00  85.00-149.00   50
 14  ω     12.00  37.00   0.50    0.05    --   62.00  92.00 113.51   50
 15  ω     15.00  40.00   0.50    0.05    --   62.00  90.00  15.65   50
 16  ω     17.00  42.00   0.50    0.05    --   66.00  90.00 -48.69   50
 17  ω     17.00  42.00   0.50    0.05    --   66.00  90.00-111.46   50
 18  ω     16.00  41.00   0.50    0.05    --   66.00  92.00 -10.62   50
 19  ω     16.00  41.00   0.50    0.05    --   66.00  92.00  63.86   50
 20  ω     16.00  41.00   0.50    0.05    --   66.00  92.00 123.45   50
 21  ω    -17.00 110.00   0.50    0.05    --   66.57 -45.00 -90.00  254
 22  ω     -9.00 101.00   0.50    0.05    --   66.57 -61.00  30.00  220
 23  ω    -10.00  99.00   0.50    0.05    --   66.57 -61.00 120.00  218
 24  ω     61.00  94.00   0.50    0.05    --   66.57 -94.00 120.00   66
 25  ω     52.00  98.00   0.50    0.05    --   66.57 -94.00  30.00   92
 26  ω     60.00 106.00   0.50    0.05    --   66.57 -94.00-180.00   92
 27  ω     65.00 105.00   0.50    0.05    --   66.57 -94.00-150.00   80
 28  ω     64.00  90.00   0.50    0.05    --   74.00  74.00 132.09   52
 29  ω     65.00 106.00   0.50    0.05    --   74.00  76.00 -32.48   82
 30  ω     32.00  61.00   0.50    0.05    --   74.00  74.00 132.09   58
 31  ω     32.00  97.00   0.50    0.05    --   74.00  76.00-120.30  130
 32  ω     32.00  70.00   0.50    0.05    --   74.00  75.00 -92.56   76
 33  ω     32.00 109.00   0.50    0.05    --   74.00  77.00  60.74  154
 34  ω     80.00 108.00   0.50    0.05    --   74.00  75.00 -92.56   56
 35  ω     32.00  58.00   0.50    0.05    --   74.00  76.00 -32.48   52
 36  ω     75.00 109.00   0.50    0.05    --   78.00  76.00 151.39   68
 37  ω     84.00 109.00   0.50    0.05    --   78.00  76.00  -3.78   50
 38  ω     38.00  70.00   0.50    0.05    --   78.00  76.00 151.39   64
 39  ω     38.00  73.00   0.50    0.05    --   78.00  71.00  93.62   70
 40  ω     85.00 160.00   0.50    0.05    --   78.00  71.00  93.62  150
 41  ω     41.00  67.00   0.50    0.05    --   78.00  76.00  -3.78   52
 42  ω    139.00 165.00   0.50    0.05    --   86.00  73.00 -11.64   52
 43  ω     43.00  69.00   0.50    0.05    --   86.00  77.00   2.04   52
 44  ω     95.00 136.00   0.50    0.05    --   86.00  73.00 -11.64   82
 45  ω     83.00 109.00   0.50    0.05    --   86.00  77.00-111.50   52
 46  ω     44.00  73.00   0.50    0.05    --   86.00  77.00-111.50   58
 47  ω     44.00  69.00   0.50    0.05    --   86.00  74.00  33.15   50
 48  ω     45.00  70.00   0.50    0.05    --   86.00  73.00 -11.64   50
 49  ω     43.00  68.00   0.50    0.05    --   86.00  77.00-138.63   50
 50  ω     43.00  69.00   0.50    0.05    --   86.00  77.00 -79.97   52
 51  ω     48.00  88.00   0.50    0.05    --   90.00  76.00 156.31   80
 52  ω     49.00  95.00   0.50    0.05    --   90.00  76.00  46.89   92
 53  ω     48.00  83.00   0.50    0.05    --   90.00  76.00 171.14   70
 54  ω     52.00 101.00   0.50    0.05    --   94.00  74.00  78.46   98
 55  ω     52.00  78.00   0.50    0.05    --   94.00  74.00 133.08   52
 56  ω     83.00 109.00   0.50    0.05    --   94.00  77.00 -90.30   52
 57  ω     51.00  99.00   0.50    0.05    --   94.00  77.00-168.45   96
 58  ω     51.00  76.00   0.50    0.05    --   94.00  77.00 -90.30   50
 59  ω     53.00  78.00   0.50    0.05    --   94.00  73.00  61.89   50
 60  ω     51.00  79.00   0.50    0.05    --   94.00  77.00  -4.49   56
 61  ω     51.00  92.00   0.50    0.05    --   94.00  77.00 -71.17   82
 62  ω     53.00  79.00   0.50    0.05    --   94.00  75.00 177.87   52
 63  ω     52.00  78.00   0.50    0.05    --   94.00  75.00  89.63   52
 64  ω    147.00 173.00   0.50    0.05    --   94.00  73.00  61.89   52
 65  ω     99.00 125.00   0.50    0.05    --   94.00  73.00  61.89   52
 66  ω     55.00  80.00   0.50    0.05    --   98.00  77.00 101.83   50
 67  ω     56.00  81.00   0.50    0.05    --   98.00  74.00 -32.23   50
 68  ω     56.00  96.00   0.50    0.05    --   98.00  76.00-157.84   80
 69  ω     59.00  84.00   0.50    0.05    --  102.00  77.00 137.68   50
 70  ω     60.00  85.00   0.50    0.05    --  102.00  75.00  11.67   50
 71  ω     59.00 107.00   0.50    0.05    --  102.00  77.00 -61.97   96
 72  ω     59.00  84.00   0.50    0.05    --  102.00  77.00 104.25   50
 73  ω     66.00  91.00   0.50    0.05    --  106.00  70.00 -99.65   50
 74  ω    114.00 139.00   0.50    0.05    --  106.00  70.00 -99.65   50
 75  ω     64.00 107.00   0.50    0.05    --  106.00  76.00 -19.31   86
 76  ω    103.00 163.00   0.50    0.05    --  106.00  67.00-131.42  120
 77  ω     68.00 100.00   0.50    0.05    --  106.00  67.00-131.42   64
 78  ω     64.00 105.00   0.50    0.05    --  106.00  76.00 168.34   82
 79  ω     68.00 109.00   0.50    0.05    --  110.00  75.00  40.62   82
 80  ω     72.00 177.00   0.50    0.05    --  110.00  68.00 -77.30  210
 81  ω    114.00 161.00   0.50    0.05    --  110.00  63.00  27.11   94
 82  ω     74.00 100.00   0.50    0.05    --  110.00  63.00  27.11   52
 83  ω    113.00 177.00   0.50    0.05    --  114.00  61.00  -4.84  128
 84  ω     78.00 104.00   0.50    0.05    --  114.00  61.00  -4.84   52
 85  ω     74.00 100.00   0.50    0.05    --  114.00  73.00 -99.15   52
 86  ω    151.00 177.00   0.50    0.05    --  114.00  70.00 136.30   52
 87  ω    114.00 147.00   0.50    0.05    --  114.00  70.00 136.30   66
 88  ω     75.00 105.00   0.50    0.05    --  114.00  70.00 136.30   60
 89  ω    130.00 177.00   0.50    0.05    --  114.00  67.00  63.66   94
 90  ω     76.00 121.00   0.50    0.05    --  114.00  67.00  63.66   90
 91  ω     78.00 177.00   0.50    0.05    --  118.00  73.00 168.54  198
 92  ω     78.00 107.00   0.50    0.05    --  118.00  71.00 163.54   58
 93  ω    150.00 176.00   0.50    0.05    --  118.00  71.00 116.19   52
 94  ω     78.00 132.00   0.50    0.05    --  118.00  71.00 116.19  108
 95  ω     61.00 107.00   0.50    0.05    --  121.75-105.00-163.17   92
 96  ω     79.00 105.00   0.50    0.05    --  121.75 -91.00 -60.00   52
 97  ω    119.00 175.00   0.50    0.05    --  121.75  50.00 -30.00  112
 98  ω     88.00 114.00   0.50    0.05    --  121.75  50.00 -30.00   52
 99  ω     49.00  75.00   0.50    0.05    --  121.75 -91.00 -60.00   52
100  ω     64.00 108.00   0.50    0.05    --  121.75-109.00-107.86   88
101  ω     39.00  81.00   0.50    0.05    --  121.75  25.00 -60.00   84
102  ω    122.00 150.00   0.50    0.05    --  121.75 -63.00 -60.00   56
103  ω     47.00 104.00   0.50    0.05    --  121.75 -63.00 -60.00  114
104  ω     81.00 109.00   0.50    0.05    --  121.75  76.00 -80.17   56
105  ω    140.00 175.00   0.50    0.05    --  121.75  72.00  73.13   70
106  ω     80.00 134.00   0.50    0.05    --  121.75  72.00  73.13  108
107  ω     87.00 112.00   0.50    0.05    --  121.75  65.00  53.38   50
108  ω     62.00 108.00   0.50    0.05    --  121.75-108.00  51.97   92
109  ω     81.00 106.00   0.50    0.05    --  121.75 -93.00 -95.51   50
110  ω     50.00  76.00   0.50    0.05    --  121.75 -93.00 -95.51   52
111  ω     81.00 106.00   0.50    0.05    --  121.75 -91.00-120.00   50
112  ω     46.00  75.00   0.50    0.05    --  121.75 -91.00-120.00   58
113  ω     79.00 104.00   0.50    0.05    --  121.75  76.00  23.27   50
114  ω     46.00 104.00   0.50    0.05    --  121.75 -91.00 120.00  116
115  ω    151.00 176.00   0.50    0.05    --  121.75  73.00 139.53   50
116  ω    121.00 177.00   0.50    0.05    --  121.75  63.00   0.00  112
117  ω     93.00 118.00   0.50    0.05    --  121.75  25.00 -60.00   50
118  ω    152.00 177.00   0.50    0.05    --  121.75  25.00 -60.00   50
119  ω    116.00 146.00   0.50    0.05    --  121.75  73.00 139.53   60
120  ω     85.00 174.00   0.50    0.05    --  121.75  63.00  30.00  178
121  ω     85.00 114.00   0.50    0.05    --  121.75  63.00   0.00   58
122  ω    148.00 173.00   0.50    0.05    --  121.75  71.00-173.64   50
123  ω     84.00 127.00   0.50    0.05    --  121.75  71.00-173.64   86
124  ω     68.00 108.00   0.50    0.05    --  121.75-107.00 107.22   80
125  ω     81.00 110.00   0.50    0.05    --  121.75  73.00 139.53   58
126  ω     88.00 121.00   0.50    0.05    --  121.75  63.00-120.00   66
127  ω     79.00 104.00   0.50    0.05    --  121.75  76.00 -18.94   50
128  ω     85.00 143.00   0.50    0.05    --  121.75 -77.00  30.00  116
129  ω    135.00 175.00   0.50    0.05    --  121.75  50.00 120.00   80
130  ω     60.00 122.00   0.50    0.05    --  121.75 -50.00  90.00  124
131  ω    114.00 177.00   0.50    0.05    --  121.75  63.00 -90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0867255000
_diffrn_orient_matrix_UB_12      0.0203817000
_diffrn_orient_matrix_UB_13      -0.0606963000
_diffrn_orient_matrix_UB_21      -0.1380490000
_diffrn_orient_matrix_UB_22      0.0661172000
_diffrn_orient_matrix_UB_23      -0.0180524000
_diffrn_orient_matrix_UB_31      0.0938025000
_diffrn_orient_matrix_UB_32      0.0784653000
_diffrn_orient_matrix_UB_33      0.0309717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5139
_reflns_number_total             5565
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4173
_refine_diff_density_min         -0.4988
_refine_diff_density_rms         0.0544
_refine_ls_d_res_high            0.7896
_refine_ls_d_res_low             12.2147
_refine_ls_goodness_of_fit_ref   1.0311
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5565
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.0307
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.9681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0826
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 S11-C11A \\sim S11-C11
 with sigma of 0.02
 N11-C11A \\sim N11-C11
 with sigma of 0.02
3. Others
 Sof(C11)=1-FVAR(1)
 Sof(C11A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C51(H51), C56(H56), C61(H61), C62(H62)
4.b Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C57(H57a,
 H57b), C58(H58a,H58b), C59(H59a,H59b), C60(H60a,H60b), C63(H63a,H63b),
 C64(H64a,H64b), C65(H65a,H65b), C66(H66a,H66b), C67(H67a,H67b), C68(H68a,H68b),
  C69(H69a,H69b), C70(H70a,H70b)
4.c X=CH2 refined with riding coordinates:
 N21(H21a,H21b)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S11 S 0.52903(4) 0.87605(2) 0.447704(16) 0.03105(9) Uani 1.000000 D . .
C11 C 0.5248(5) 0.9918(3) 0.4670(2) 0.0168(16) Uani 0.243(5) D P 2
H11a H 0.413(3) 0.9639(15) 0.5873(10) 0.055(6) Uiso 1.000000 . . .
S21 S 0.52769(4) 0.48079(2) 0.597810(13) 0.02596(9) Uani 1.000000 . . .
N21 N 0.43301(14) 0.60985(7) 0.52158(5) 0.0265(2) Uani 1.000000 . . .
H21a H 0.41461(14) 0.63032(7) 0.48432(5) 0.0319(3) Uiso 1.000000 R . .
H21b H 0.41511(14) 0.64504(7) 0.55335(5) 0.0319(3) Uiso 1.000000 R . .
C21 C 0.48704(14) 0.52699(8) 0.52974(5) 0.0204(2) Uani 1.000000 . . .
O51 O 0.41284(10) 0.74464(6) 0.74116(4) 0.02186(18) Uani 1.000000 . . .
O52 O 0.40709(10) 0.92621(6) 0.70107(4) 0.02143(18) Uani 1.000000 . . .
O53 O 0.09268(11) 0.94942(6) 0.64867(4) 0.02358(18) Uani 1.000000 . . .
O54 O 0.04409(10) 0.86912(6) 0.53123(4) 0.02175(18) Uani 1.000000 . . .
O55 O 0.00554(10) 0.68988(6) 0.57287(4) 0.02078(18) Uani 1.000000 . . .
O56 O 0.11933(10) 0.65154(6) 0.69939(4) 0.02145(18) Uani 1.000000 . . .
C51 C 0.48536(14) 0.81256(8) 0.77953(5) 0.0204(2) Uani 1.000000 . . .
H51 H 0.40249(14) 0.83409(8) 0.80954(5) 0.0245(3) Uiso 1.000000 R . .
C52 C 0.63526(15) 0.77703(9) 0.81460(5) 0.0235(2) Uani 1.000000 . . .
H52a H 0.67605(15) 0.82482(9) 0.84268(5) 0.0282(3) Uiso 1.000000 R . .
H52b H 0.60335(15) 0.72398(9) 0.83959(5) 0.0282(3) Uiso 1.000000 R . .
C53 C 0.77164(15) 0.74936(9) 0.77112(6) 0.0241(3) Uani 1.000000 . . .
H53a H 0.86693(15) 0.72737(9) 0.79508(6) 0.0289(3) Uiso 1.000000 R . .
H53b H 0.73329(15) 0.69921(9) 0.74446(6) 0.0289(3) Uiso 1.000000 R . .
C54 C 0.82232(15) 0.82995(9) 0.73178(6) 0.0248(3) Uani 1.000000 . . .
H54a H 0.86960(15) 0.87800(9) 0.75820(6) 0.0298(3) Uiso 1.000000 R . .
H54b H 0.90708(15) 0.81049(9) 0.70257(6) 0.0298(3) Uiso 1.000000 R . .
C55 C 0.67518(15) 0.86787(8) 0.69651(6) 0.0219(2) Uani 1.000000 . . .
H55a H 0.70880(15) 0.92273(8) 0.67370(6) 0.0263(3) Uiso 1.000000 R . .
H55b H 0.63678(15) 0.82220(8) 0.66641(6) 0.0263(3) Uiso 1.000000 R . .
C56 C 0.53583(14) 0.89209(8) 0.73905(5) 0.0200(2) Uani 1.000000 . . .
H56 H 0.57372(14) 0.94252(8) 0.76633(5) 0.0240(3) Uiso 1.000000 R . .
C57 C 0.27322(15) 0.96390(9) 0.73352(6) 0.0241(3) Uani 1.000000 . . .
H57a H 0.20992(15) 0.91506(9) 0.75343(6) 0.0289(3) Uiso 1.000000 R . .
H57b H 0.31343(15) 1.00605(9) 0.76557(6) 0.0289(3) Uiso 1.000000 R . .
C58 C 0.16716(15) 1.01399(8) 0.68816(6) 0.0228(2) Uani 1.000000 . . .
H58a H 0.23412(15) 1.05686(8) 0.66416(6) 0.0274(3) Uiso 1.000000 R . .
H58b H 0.08244(15) 1.04906(8) 0.70988(6) 0.0274(3) Uiso 1.000000 R . .
C59 C 0.00433(16) 0.99143(9) 0.60036(6) 0.0241(3) Uani 1.000000 . . .
H59a H -0.07856(16) 1.03314(9) 0.61729(6) 0.0289(3) Uiso 1.000000 R . .
H59b H 0.07955(16) 1.02728(9) 0.57468(6) 0.0289(3) Uiso 1.000000 R . .
C60 C -0.07787(15) 0.91951(9) 0.56226(6) 0.0242(3) Uani 1.000000 . . .
H60a H -0.15324(15) 0.94801(9) 0.53223(6) 0.0291(3) Uiso 1.000000 R . .
H60b H -0.14205(15) 0.87866(9) 0.58878(6) 0.0291(3) Uiso 1.000000 R . .
C61 C -0.01967(14) 0.79951(8) 0.49228(5) 0.0201(2) Uani 1.000000 . . .
H61 H -0.10006(14) 0.82766(8) 0.46324(5) 0.0242(3) Uiso 1.000000 R . .
C62 C -0.10559(14) 0.72328(8) 0.52689(5) 0.0210(2) Uani 1.000000 . . .
H62 H -0.20516(14) 0.74811(8) 0.54706(5) 0.0252(3) Uiso 1.000000 R . .
C63 C -0.15597(16) 0.64887(9) 0.48181(6) 0.0265(3) Uani 1.000000 . . .
H63a H -0.20780(16) 0.59850(9) 0.50447(6) 0.0318(3) Uiso 1.000000 R . .
H63b H -0.23773(16) 0.67355(9) 0.45258(6) 0.0318(3) Uiso 1.000000 R . .
C64 C -0.01056(18) 0.61220(9) 0.44640(6) 0.0300(3) Uani 1.000000 . . .
H64a H 0.06741(18) 0.58300(9) 0.47517(6) 0.0360(3) Uiso 1.000000 R . .
H64b H -0.04865(18) 0.56563(9) 0.41689(6) 0.0360(3) Uiso 1.000000 R . .
C65 C 0.07545(17) 0.68830(9) 0.41212(6) 0.0282(3) Uani 1.000000 . . .
H65a H 0.17400(17) 0.66386(9) 0.39205(6) 0.0338(3) Uiso 1.000000 R . .
H65b H 0.00170(17) 0.71250(9) 0.37988(6) 0.0338(3) Uiso 1.000000 R . .
C66 C 0.12472(14) 0.76489(8) 0.45566(5) 0.0219(2) Uani 1.000000 . . .
H66a H 0.17123(14) 0.81562(8) 0.43176(5) 0.0263(3) Uiso 1.000000 R . .
H66b H 0.21044(14) 0.74267(8) 0.48418(5) 0.0263(3) Uiso 1.000000 R . .
C67 C -0.07249(15) 0.63295(9) 0.61664(6) 0.0238(3) Uani 1.000000 . . .
H67a H -0.14671(15) 0.66960(9) 0.64222(6) 0.0285(3) Uiso 1.000000 R . .
H67b H -0.13814(15) 0.58599(9) 0.59530(6) 0.0285(3) Uiso 1.000000 R . .
C68 C 0.05508(16) 0.58854(8) 0.65631(6) 0.0232(2) Uani 1.000000 . . .
H68a H 0.14434(16) 0.56523(8) 0.63043(6) 0.0278(3) Uiso 1.000000 R . .
H68b H 0.00631(16) 0.53647(8) 0.67818(6) 0.0278(3) Uiso 1.000000 R . .
C69 C 0.25091(15) 0.61107(8) 0.73243(6) 0.0234(2) Uani 1.000000 . . .
H69a H 0.21073(15) 0.55799(8) 0.75564(6) 0.0281(3) Uiso 1.000000 R . .
H69b H 0.33494(15) 0.58969(8) 0.70353(6) 0.0281(3) Uiso 1.000000 R . .
C70 C 0.32439(16) 0.67888(9) 0.77565(6) 0.0254(3) Uani 1.000000 . . .
H70a H 0.39880(16) 0.64791(9) 0.80489(6) 0.0304(3) Uiso 1.000000 R . .
H70b H 0.23721(16) 0.70914(9) 0.79919(6) 0.0304(3) Uiso 1.000000 R . .
O90 O 0.33637(12) 0.75015(6) 0.60601(4) 0.02322(18) Uani 1.000000 . . .
H90a H 0.244(3) 0.7505(13) 0.6018(9) 0.042(5) Uiso 1.000000 . . .
H90b H 0.354(2) 0.7554(13) 0.6440(10) 0.049(5) Uiso 1.000000 . . .
N11 N 0.43070(14) 0.92970(9) 0.56006(5) 0.0271(2) Uani 1.000000 D . .
H11b H 0.407(3) 0.8723(16) 0.5658(10) 0.062(6) Uiso 1.000000 . . .
C11A C 0.51390(18) 1.05100(11) 0.49508(7) 0.0195(5) Uani 0.757(5) D P 1


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
S11 C11 1.757(5) . ?
S11 C11A 1.6885(16) 3_676 ?
C11 C11 1.520(9) 3_676 ?
C11 H11a 1.45(2) 3_676 ?
C11 N11 1.350(5) 3_676 ?
H11a N11 0.79(2) . ?
S21 C21 1.6666(12) . ?
N21 H21a 0.8800 . ?
N21 H21b 0.8800 . ?
N21 C21 1.3097(16) . ?
C21 C21 1.540(2) 3_666 ?
O51 C51 1.4307(14) . ?
O51 C70 1.4289(14) . ?
O52 C56 1.4269(14) . ?
O52 C57 1.4241(14) . ?
O53 C58 1.4182(14) . ?
O53 C59 1.4164(14) . ?
O54 C60 1.4218(14) . ?
O54 C61 1.4283(14) . ?
O55 C62 1.4361(14) . ?
O55 C67 1.4278(14) . ?
O56 C68 1.4195(14) . ?
O56 C69 1.4223(14) . ?
C51 H51 1.0000 . ?
C51 C52 1.5328(16) . ?
C51 C56 1.5275(16) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C52 C53 1.5287(17) . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C53 C54 1.5257(17) . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C54 C55 1.5297(17) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C55 C56 1.5214(16) . ?
C56 H56 1.0000 . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C57 C58 1.5049(17) . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C59 C60 1.5027(17) . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?
C61 H61 1.0000 . ?
C61 C62 1.5293(16) . ?
C61 C66 1.5221(16) . ?
C62 H62 1.0000 . ?
C62 C63 1.5279(17) . ?
C63 H63a 0.9900 . ?
C63 H63b 0.9900 . ?
C63 C64 1.5253(19) . ?
C64 H64a 0.9900 . ?
C64 H64b 0.9900 . ?
C64 C65 1.5245(19) . ?
C65 H65a 0.9900 . ?
C65 H65b 0.9900 . ?
C65 C66 1.5277(17) . ?
C66 H66a 0.9900 . ?
C66 H66b 0.9900 . ?
C67 H67a 0.9900 . ?
C67 H67b 0.9900 . ?
C67 C68 1.5010(17) . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
C69 H69a 0.9900 . ?
C69 H69b 0.9900 . ?
C69 C70 1.4971(17) . ?
C70 H70a 0.9900 . ?
C70 H70b 0.9900 . ?
O90 H90a 0.76(2) . ?
O90 H90b 0.85(2) . ?
N11 H11b 0.88(2) . ?
N11 C11A 1.3226(19) 3_676 ?
C11A C11A 1.535(3) 3_676 ?

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
C11A S11 C11 36.84(16) 3_676 . ?
C11 C11 S11 112.8(4) 3_676 . ?
H11a C11 S11 103.4(10) 3_676 . ?
N11 C11 S11 136.0(3) 3_676 . ?
N11 C11 H11a 32.7(9) 3_676 3_676 ?
N11 H11a C11 66.8(15) . 3_676 ?
H21b N21 H21a 120.0 . . ?
C21 N21 H21a 120.0 . . ?
C21 N21 H21b 120.0 . . ?
N21 C21 S21 124.50(9) . . ?
C21 C21 S21 120.97(12) 3_666 . ?
C21 C21 N21 114.53(13) 3_666 . ?
C70 O51 C51 111.99(9) . . ?
C57 O52 C56 114.56(9) . . ?
C59 O53 C58 111.97(9) . . ?
C61 O54 C60 113.87(9) . . ?
C67 O55 C62 112.67(9) . . ?
C69 O56 C68 109.68(9) . . ?
H51 C51 O51 109.01(6) . . ?
C52 C51 O51 112.34(10) . . ?
C52 C51 H51 109.01(6) . . ?
C56 C51 O51 108.05(9) . . ?
C56 C51 H51 109.01(6) . . ?
C56 C51 C52 109.36(10) . . ?
H52a C52 C51 109.32(6) . . ?
H52b C52 C51 109.32(6) . . ?
H52b C52 H52a 108.0 . . ?
C53 C52 C51 111.51(10) . . ?
C53 C52 H52a 109.32(7) . . ?
C53 C52 H52b 109.32(7) . . ?
H53a C53 C52 109.59(6) . . ?
H53b C53 C52 109.59(7) . . ?
H53b C53 H53a 108.1 . . ?
C54 C53 C52 110.32(10) . . ?
C54 C53 H53a 109.59(7) . . ?
C54 C53 H53b 109.59(7) . . ?
H54a C54 C53 109.54(7) . . ?
H54b C54 C53 109.54(7) . . ?
H54b C54 H54a 108.1 . . ?
C55 C54 C53 110.54(10) . . ?
C55 C54 H54a 109.54(7) . . ?
C55 C54 H54b 109.54(6) . . ?
H55a C55 C54 109.28(6) . . ?
H55b C55 C54 109.28(7) . . ?
H55b C55 H55a 107.9 . . ?
C56 C55 C54 111.69(10) . . ?
C56 C55 H55a 109.28(6) . . ?
C56 C55 H55b 109.28(6) . . ?
C51 C56 O52 113.86(9) . . ?
C55 C56 O52 106.35(9) . . ?
C55 C56 C51 112.51(10) . . ?
H56 C56 O52 107.97(6) . . ?
H56 C56 C51 107.97(6) . . ?
H56 C56 C55 107.97(6) . . ?
H57a C57 O52 110.15(6) . . ?
H57b C57 O52 110.15(6) . . ?
H57b C57 H57a 108.5 . . ?
C58 C57 O52 107.77(9) . . ?
C58 C57 H57a 110.15(7) . . ?
C58 C57 H57b 110.15(7) . . ?
C57 C58 O53 108.30(10) . . ?
H58a C58 O53 110.04(6) . . ?
H58a C58 C57 110.04(7) . . ?
H58b C58 O53 110.04(6) . . ?
H58b C58 C57 110.04(6) . . ?
H58b C58 H58a 108.4 . . ?
H59a C59 O53 109.85(6) . . ?
H59b C59 O53 109.85(6) . . ?
H59b C59 H59a 108.3 . . ?
C60 C59 O53 109.14(10) . . ?
C60 C59 H59a 109.85(7) . . ?
C60 C59 H59b 109.85(7) . . ?
C59 C60 O54 108.63(10) . . ?
H60a C60 O54 109.97(6) . . ?
H60a C60 C59 109.97(7) . . ?
H60b C60 O54 109.97(6) . . ?
H60b C60 C59 109.97(7) . . ?
H60b C60 H60a 108.3 . . ?
H61 C61 O54 108.37(6) . . ?
C62 C61 O54 113.55(9) . . ?
C62 C61 H61 108.37(6) . . ?
C66 C61 O54 105.82(9) . . ?
C66 C61 H61 108.37(6) . . ?
C66 C61 C62 112.19(10) . . ?
C61 C62 O55 107.83(9) . . ?
H62 C62 O55 109.31(6) . . ?
H62 C62 C61 109.31(6) . . ?
C63 C62 O55 111.77(10) . . ?
C63 C62 C61 109.29(10) . . ?
C63 C62 H62 109.31(7) . . ?
H63a C63 C62 109.22(7) . . ?
H63b C63 C62 109.22(7) . . ?
H63b C63 H63a 107.9 . . ?
C64 C63 C62 111.96(10) . . ?
C64 C63 H63a 109.22(7) . . ?
C64 C63 H63b 109.22(7) . . ?
H64a C64 C63 109.47(7) . . ?
H64b C64 C63 109.47(7) . . ?
H64b C64 H64a 108.1 . . ?
C65 C64 C63 110.84(11) . . ?
C65 C64 H64a 109.47(8) . . ?
C65 C64 H64b 109.47(7) . . ?
H65a C65 C64 109.45(7) . . ?
H65b C65 C64 109.45(8) . . ?
H65b C65 H65a 108.0 . . ?
C66 C65 C64 110.94(10) . . ?
C66 C65 H65a 109.45(7) . . ?
C66 C65 H65b 109.45(7) . . ?
C65 C66 C61 111.91(10) . . ?
H66a C66 C61 109.23(6) . . ?
H66a C66 C65 109.23(7) . . ?
H66b C66 C61 109.23(6) . . ?
H66b C66 C65 109.23(7) . . ?
H66b C66 H66a 107.9 . . ?
H67a C67 O55 109.83(6) . . ?
H67b C67 O55 109.83(6) . . ?
H67b C67 H67a 108.3 . . ?
C68 C67 O55 109.24(10) . . ?
C68 C67 H67a 109.83(7) . . ?
C68 C67 H67b 109.83(7) . . ?
C67 C68 O56 110.46(10) . . ?
H68a C68 O56 109.56(6) . . ?
H68a C68 C67 109.56(7) . . ?
H68b C68 O56 109.56(6) . . ?
H68b C68 C67 109.56(7) . . ?
H68b C68 H68a 108.1 . . ?
H69a C69 O56 109.71(6) . . ?
H69b C69 O56 109.71(6) . . ?
H69b C69 H69a 108.2 . . ?
C70 C69 O56 109.79(10) . . ?
C70 C69 H69a 109.71(7) . . ?
C70 C69 H69b 109.71(7) . . ?
C69 C70 O51 108.79(10) . . ?
H70a C70 O51 109.93(6) . . ?
H70a C70 C69 109.93(7) . . ?
H70b C70 O51 109.93(7) . . ?
H70b C70 C69 109.93(7) . . ?
H70b C70 H70a 108.3 . . ?
H90b O90 H90a 106.0(19) . . ?
H11a N11 C11 80.6(16) . 3_676 ?
H11b N11 C11 161.6(15) . 3_676 ?
H11b N11 H11a 118(2) . . ?
C11A N11 C11 47.2(2) 3_676 3_676 ?
C11A N11 H11a 127.7(16) 3_676 . ?
C11A N11 H11b 114.5(14) 3_676 . ?
N11 C11A S11 127.86(13) 3_676 3_676 ?
C11A C11A S11 119.13(15) 3_676 3_676 ?
C11A C11A N11 113.00(17) 3_676 3_676 ?

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
S11 C11 C11 S11 180.0(3) . . 3_676 3_676 ?
S11 C11 C11 N11 -5.8(2) . . 3_676 . ?
S11 C11 N11 C11A -174.4(6) . . 3_676 . ?
S11 C11A N11 C11 177.1(3) . 3_676 . 3_676 ?
S11 C11A C11A S11 -180.00(12) . 3_676 . 3_676 ?
S11 C11A C11A N11 0.70(11) . 3_676 . 3_676 ?
C11 C11 N11 C11A 2.1(3) . 3_676 . 3_676 ?
C11 N11 C11A C11A 2.1(3) . 3_676 . 3_676 ?
S21 C21 C21 S21 -180.00(9) . . 3_666 3_666 ?
S21 C21 C21 N21 0.44(10) . . 3_666 3_666 ?
N21 C21 C21 N21 -180.00(15) . . 3_666 3_666 ?
O51 C51 C52 C53 63.16(10) . . . . ?
O51 C51 C56 O52 53.26(10) . . . . ?
O51 C51 C56 C55 -67.84(10) . . . . ?
O51 C70 C69 O56 -71.98(10) . . . . ?
O52 C56 C51 C52 175.82(9) . . . . ?
O52 C56 C55 C54 -179.91(9) . . . . ?
O52 C57 C58 O53 68.47(10) . . . . ?
O53 C59 C60 O54 -68.14(10) . . . . ?
O54 C61 C62 O55 -53.51(10) . . . . ?
O54 C61 C62 C63 -175.19(10) . . . . ?
O54 C61 C66 C65 179.15(9) . . . . ?
O55 C62 C61 C66 66.42(10) . . . . ?
O55 C62 C63 C64 -62.52(11) . . . . ?
O55 C67 C68 O56 75.59(10) . . . . ?
C51 C52 C53 C54 58.66(11) . . . . ?
C51 C56 C55 C54 -54.61(11) . . . . ?
C52 C53 C54 C55 -56.66(11) . . . . ?
C53 C54 C55 C56 54.82(11) . . . . ?
C61 C62 C63 C64 56.76(11) . . . . ?
C61 C66 C65 C64 -53.91(11) . . . . ?
C62 C63 C64 C65 -57.43(11) . . . . ?
C63 C64 C65 C66 54.90(12) . . . . ?
N11 C11A C11A N11 180.00(18) . 3_676 . 3_676 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.792
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S11 C11 1 1
S11 C11A 1 1
N11 C11 1 2
N11 C11A 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.2690 0.5115 0.5115
2 0.0200 2.3758 0.0102 0.0102

# start Validation Reply Form
_vrf_PLAT770_47_C1_red1_abs1     
;
PROBLEM: Suspect C-H Bond in CIF:  C11      --H11A      .       1.45 Ang.  
RESPONSE: The error arises due to the disorded dithixamide unit
;
# end Validation Reply Form
####################################################################### 
# 
# 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_44_C1_red1_abs1
_database_code_depnum_ccdc_archive 'CCDC 2412482'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CHEMICAL SCIENCE AND TECHNOLOGY DIVISION
India
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         '2(C6 H5 N3 O4), C20 H36 O6'
_chemical_formula_sum            'C32 H46 N6 O14'
_chemical_formula_weight         738.754
_chemical_oxdiff_formula         'C36 H49 N3 O4 F8 I2'
_chemical_oxdiff_usercomment     '100K '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.5000(1)
_cell_length_b                   16.7610(2)
_cell_length_c                   19.5890(2)
_cell_angle_alpha                104.953(1)
_cell_angle_beta                 91.171(1)
_cell_angle_gamma                95.137(1)
_cell_volume                     3629.58(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61739
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      77.6170
_cell_measurement_theta_min      3.8840
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             1574.176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -11 0.1473
5 7 -4 0.1143
-4 0 11 0.0747
-5 -8 2 0.0782
5 -5 -6 0.1400
1 1 -12 0.1260
-1 2 -13 0.1282
0 -1 13 0.0634
5 -7 6 0.1062
-5 5 7 0.1030
-1 -11 5 0.0779
0 11 -3 0.1034
1 -9 -3 0.1045
-2 9 4 0.1077
7 -1 -1 0.1181
7 0 5 0.1153
-7 0 -1 0.0841
0 -2 -12 0.1164
-4 -1 -10 0.1175
-3 10 -3 0.1121
-4 8 5 0.1037

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
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
3.7365 -0.0581 -10.8742 0.0547 0.2308 0.9715
5.0843 7.1231 -4.2824 0.2241 0.9364 0.2700
-3.7693 -0.0144 10.8631 -0.0567 -0.2392 -0.9693
-4.7193 -7.7702 2.2835 -0.2321 -0.9693 -0.0814
5.1012 -5.4359 -5.8643 -0.5087 0.1225 0.8522
0.7501 0.6002 -12.4241 0.3366 -0.0799 0.9383
-0.5848 2.2331 -12.6279 0.5315 -0.1267 0.8375
-0.4111 -1.0221 12.5363 -0.3882 0.0923 -0.9169
5.3030 -7.1600 6.3709 -0.9724 0.2329 0.0092
-4.9156 5.1352 6.5018 0.4600 -0.1109 -0.8810
-0.5841 -10.6096 5.0863 -0.7600 -0.6498 -0.0135
0.1883 10.8067 -3.4994 0.7538 0.6444 -0.1290
1.3177 -9.4952 -3.0583 -0.5881 -0.5023 0.6339
-1.5221 9.0212 4.0230 0.5452 0.4656 -0.6971
7.4587 -0.7782 -0.7503 -0.5206 0.7562 0.3965
6.7302 0.1599 4.6238 -0.5654 0.8218 -0.0704
-7.3994 0.4707 -1.1083 0.5499 -0.7989 -0.2437
0.3301 -1.9025 -11.5200 0.1843 -0.2688 0.9454
-3.8307 -1.2376 -9.6821 0.4490 -0.6533 0.6096
-2.9469 10.3361 -3.2691 0.9257 0.2749 -0.2598
-3.5796 7.7388 4.8371 0.5792 0.1726 -0.7967

_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9869
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99456
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9869
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.68
_diffrn_reflns_theta_min         3.86
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  19.00   0.50    1.00    --    0.00 -31.00  70.00  180
  2  ω     29.00  54.00   0.50    1.00    --    0.00 -31.00  70.00   50
  3  ω    -89.00 -45.00   0.50    1.00    --    0.00-178.00  60.00   88
  4  ω    -42.00 -11.00   0.50    1.00    --    0.00 -77.00-180.00   62
  5  ω    -76.00 -46.00   0.50    1.00    --    0.00 -77.00-180.00   60
  6  ω    -51.00  77.00   0.50    1.00    --    0.00  31.00-129.00  256
  7  ω    -35.00  61.00   0.50    1.00    --    0.00  57.00 -60.00  192
  8  ω    -30.00   3.00   0.50    1.00    --   26.00 106.00  14.57   66
  9  ω    -36.00 -11.00   0.50    1.00    --   30.00 122.00  84.15   50
 10  ω      1.00  39.00   0.50    1.00    --   42.00  92.00-133.81   76
 11  ω      1.00  26.00   0.50    1.00    --   54.00  98.00  61.40   50
 12  ω      2.00  27.00   0.50    1.00    --   54.00  96.00-158.09   50
 13  ω      8.00  33.00   0.50    1.00    --   58.00  93.00 139.85   50
 14  ω      8.00  34.00   0.50    1.00    --   58.00  94.00-113.27   52
 15  ω     17.00  42.00   0.50    1.00    --   62.00  92.00  36.99   50
 16  ω     16.00  41.00   0.50    1.00    --   66.00  92.00-163.35   50
 17  ω     17.00  42.00   0.50    1.00    --   66.00  90.00 -76.28   50
 18  ω     16.00  41.00   0.50    1.00    --   66.00  92.00 -53.84   50
 19  ω     17.00  42.00   0.50    1.00    --   66.00  90.00  -8.79   50
 20  ω     18.00  43.00   0.50    1.00    --   66.00  90.00-116.99   50
 21  ω     16.00  41.00   0.50    1.00    --   66.00  92.00  11.38   50
 22  ω     17.00  42.00   0.50    1.00    --   66.00  90.00 159.92   50
 23  ω     16.00  41.00   0.50    1.00    --   66.00  92.00  94.03   50
 24  ω    -21.00 131.00   0.50    1.00    --   66.57 -31.00  70.00  304
 25  ω     67.00 139.00   0.50    1.00    --   66.57  31.00-129.00  144
 26  ω     11.00  58.00   0.50    1.00    --   66.57  31.00-129.00   94
 27  ω     56.00  97.00   0.50    1.00    --   66.57 -94.00-120.00   82
 28  ω     52.00 102.00   0.50    1.00    --   66.57 -94.00-180.00  100
 29  ω     30.00 109.00   0.50    1.00    --   66.57  75.00  84.23  158
 30  ω     29.00 100.00   0.50    1.00    --   66.57 -77.00 -90.00  142
 31  ω     -5.00  32.00   0.50    1.00    --   66.57 -61.00-180.00   74
 32  ω     57.00  99.00   0.50    1.00    --   66.57 -94.00 -30.00   84
 33  ω     39.00 101.00   0.50    1.00    --   66.57 -61.00-180.00  124
 34  ω    -11.00 103.00   0.50    1.00    --   66.57 -61.00  60.00  228
 35  ω     35.00  68.00   0.50    1.00    --   78.00  77.00  14.09   66
 36  ω     35.00  61.00   0.50    1.00    --   78.00  77.00 149.72   52
 37  ω     35.00  63.00   0.50    1.00    --   78.00  77.00-161.24   56
 38  ω     73.00 109.00   0.50    1.00    --   78.00  77.00 149.72   72
 39  ω     39.00  69.00   0.50    1.00    --   78.00  74.00  98.41   60
 40  ω     36.00  72.00   0.50    1.00    --   78.00  76.00 -43.20   72
 41  ω     82.00 108.00   0.50    1.00    --   78.00  77.00 119.57   52
 42  ω     35.00  60.00   0.50    1.00    --   78.00  77.00 -96.28   50
 43  ω     83.00 108.00   0.50    1.00    --   78.00  77.00-161.24   50
 44  ω     35.00  74.00   0.50    1.00    --   78.00  77.00 119.57   78
 45  ω     39.00  88.00   0.50    1.00    --   82.00  77.00 -73.61   98
 46  ω     43.00  77.00   0.50    1.00    --   86.00  77.00  33.85   68
 47  ω     84.00 109.00   0.50    1.00    --   86.00  77.00-139.41   50
 48  ω     43.00  74.00   0.50    1.00    --   86.00  77.00  70.35   62
 49  ω     43.00  77.00   0.50    1.00    --   86.00  77.00 -27.28   68
 50  ω     79.00 104.00   0.50    1.00    --   86.00  77.00  33.85   50
 51  ω     44.00  70.00   0.50    1.00    --   86.00  75.00  17.33   52
 52  ω     43.00  75.00   0.50    1.00    --   86.00  77.00-139.41   64
 53  ω     84.00 109.00   0.50    1.00    --   86.00  77.00 160.83   50
 54  ω     43.00  69.00   0.50    1.00    --   86.00  77.00 160.83   52
 55  ω     43.00  68.00   0.50    1.00    --   86.00  77.00  52.67   50
 56  ω     49.00  74.00   0.50    1.00    --   90.00  76.00 -79.63   50
 57  ω    105.00 133.00   0.50    1.00    --   90.00  73.00  20.55   56
 58  ω    105.00 169.00   0.50    1.00    --   90.00  72.00 130.93  128
 59  ω     49.00  74.00   0.50    1.00    --   90.00  73.00  20.55   50
 60  ω     48.00  74.00   0.50    1.00    --   90.00  76.00  40.35   52
 61  ω     49.00  75.00   0.50    1.00    --   90.00  72.00 130.93   52
 62  ω     52.00  97.00   0.50    1.00    --   94.00  74.00-120.50   90
 63  ω     84.00 109.00   0.50    1.00    --   94.00  74.00  92.75   50
 64  ω     52.00  78.00   0.50    1.00    --   94.00  74.00  92.75   52
 65  ω     52.00  77.00   0.50    1.00    --   94.00  74.00-163.63   50
 66  ω     52.00  77.00   0.50    1.00    --   94.00  74.00 -57.69   50
 67  ω     55.00  82.00   0.50    1.00    --   94.00  76.00 -21.75   54
 68  ω     52.00  78.00   0.50    1.00    --   94.00  76.00 165.88   52
 69  ω     52.00  87.00   0.50    1.00    --   94.00  76.00  52.45   70
 70  ω     55.00  80.00   0.50    1.00    --   98.00  77.00-110.45   50
 71  ω     57.00 100.00   0.50    1.00    --   98.00  75.00 -40.02   86
 72  ω     56.00  85.00   0.50    1.00    --   98.00  76.00-147.80   58
 73  ω     62.00 119.00   0.50    1.00    --  102.00  73.00  52.21  114
 74  ω    122.00 148.00   0.50    1.00    --  102.00  73.00  52.21   52
 75  ω     60.00  85.00   0.50    1.00    --  102.00  76.00 116.89   50
 76  ω     60.00  87.00   0.50    1.00    --  102.00  75.00-147.17   54
 77  ω    128.00 154.00   0.50    1.00    --  106.00  73.00 -69.81   52
 78  ω     66.00 153.00   0.50    1.00    --  106.00  71.00  79.86  174
 79  ω     66.00  97.00   0.50    1.00    --  106.00  73.00 -69.81   62
 80  ω     64.00 106.00   0.50    1.00    --  106.00  76.00 -47.71   84
 81  ω    116.00 142.00   0.50    1.00    --  106.00  64.00  13.56   52
 82  ω     69.00  95.00   0.50    1.00    --  106.00  64.00  13.56   52
 83  ω     64.00  89.00   0.50    1.00    --  106.00  75.00 165.80   50
 84  ω     71.00  97.00   0.50    1.00    --  110.00  70.00 -88.37   52
 85  ω    143.00 177.00   0.50    1.00    --  110.00  72.00-178.05   68
 86  ω     69.00 100.00   0.50    1.00    --  110.00  72.00-178.05   62
 87  ω    138.00 164.00   0.50    1.00    --  110.00  70.00 -88.37   52
 88  ω     67.00  92.00   0.50    1.00    --  110.00  77.00 126.22   50
 89  ω    112.00 161.00   0.50    1.00    --  110.00  72.00 139.53   98
 90  ω     70.00  96.00   0.50    1.00    --  110.00  72.00 139.53   52
 91  ω     71.00  96.00   0.50    1.00    --  114.00  77.00-144.39   50
 92  ω     71.00 108.00   0.50    1.00    --  114.00  77.00-159.37   74
 93  ω     72.00 101.00   0.50    1.00    --  114.00  76.00 -31.94   58
 94  ω     72.00 107.00   0.50    1.00    --  114.00  75.00  89.63   70
 95  ω     74.00 160.00   0.50    1.00    --  114.00  73.00  51.01  172
 96  ω     77.00 105.00   0.50    1.00    --  118.00  76.00-172.24   56
 97  ω     76.00 102.00   0.50    1.00    --  118.00  76.00 -26.70   52
 98  ω     83.00 174.00   0.50    1.00    --  118.00  57.00-110.80  182
 99  ω     81.00 170.00   0.50    1.00    --  118.00  71.00-145.84  178
100  ω    130.00 156.00   0.50    1.00    --  118.00  61.00-104.04   52
101  ω     82.00 117.00   0.50    1.00    --  118.00  61.00-104.04   70
102  ω     35.00  76.00   0.50    1.00    --  121.75 -31.00  70.00   82
103  ω     60.00 106.00   0.50    1.00    --  121.75 -97.00  51.81   92
104  ω     58.00 107.00   0.50    1.00    --  121.75-101.00-117.77   98
105  ω    137.00 176.00   0.50    1.00    --  121.75  70.00   5.33   78
106  ω    106.00 162.00   0.50    1.00    --  121.75  63.00-180.00  112
107  ω     82.00 133.00   0.50    1.00    --  121.75  70.00   5.33  102
108  ω     93.00 118.00   0.50    1.00    --  121.75  25.00 -90.00   50
109  ω     38.00  80.00   0.50    1.00    --  121.75  25.00 -90.00   84
110  ω     46.00 103.00   0.50    1.00    --  121.75 -91.00  90.00  114
111  ω     46.00 106.00   0.50    1.00    --  121.75 -91.00   0.00  120
112  ω     90.00 173.00   0.50    1.00    --  121.75  63.00 -30.00  166
113  ω     94.00 126.00   0.50    1.00    --  121.75-143.00  53.81   64
114  ω     87.00 178.00   0.50    1.00    --  121.75  63.00   0.00  182
115  ω     79.00 109.00   0.50    1.00    --  121.75  77.00 149.41   60
116  ω    141.00 177.00   0.50    1.00    --  121.75  63.00 116.32   72
117  ω    103.00 161.00   0.50    1.00    --  121.75 -50.00 -60.00  116
118  ω     39.00  80.00   0.50    1.00    --  121.75 -50.00 -60.00   82
119  ω     78.00 103.00   0.50    1.00    --  121.75 -91.00 -90.00   50
120  ω     85.00 134.00   0.50    1.00    --  121.75  63.00 116.32   98
121  ω    149.00 178.00   0.50    1.00    --  121.75  25.00 -90.00   58
122  ω     59.00 107.00   0.50    1.00    --  121.75-101.00 -82.04   96
123  ω     83.00 160.00   0.50    1.00    --  121.75  69.00 -71.74  154
124  ω     51.00  77.00   0.50    1.00    --  121.75 -91.00 -90.00   52
125  ω    129.00 174.00   0.50    1.00    --  121.75  31.00-129.00   90
126  ω    116.00 175.00   0.50    1.00    --  121.75  70.00  65.21  118
127  ω    104.00 136.00   0.50    1.00    --  121.75 -50.00  90.00   64
128  ω     83.00 113.00   0.50    1.00    --  121.75  70.00  65.21   60
129  ω     51.00  82.00   0.50    1.00    --  121.75 -91.00-150.00   62
130  ω     44.00 101.00   0.50    1.00    --  121.75 -50.00  90.00  114
131  ω    126.00 163.00   0.50    1.00    --  121.75  43.00 112.92   74
132  ω    147.00 176.00   0.50    1.00    --  121.75  73.00  23.11   58
133  ω     81.00 135.00   0.50    1.00    --  121.75  73.00  23.11  108
134  ω     77.00 105.00   0.50    1.00    --  121.75 -91.00-180.00   56
135  ω    131.00 177.00   0.50    1.00    --  121.75  50.00 150.00   92
136  ω     88.00 127.00   0.50    1.00    --  121.75  50.00 150.00   78
137  ω     72.00 167.00   0.50    1.00    --  121.75 -88.00 -39.98  190
138  ω     80.00 109.00   0.50    1.00    --  121.75  75.00 163.68   58
139  ω     46.00  73.00   0.50    1.00    --  121.75 -91.00-180.00   54
140  ω     79.00 104.00   0.50    1.00    --  121.75  77.00   7.44   50
141  ω     83.00 170.00   0.50    1.00    --  121.75  67.00  42.45  174
142  ω    130.00 161.00   0.50    1.00    --  121.75 -50.00-120.00   62
143  ω    101.00 160.00   0.50    1.00    --  121.75 -50.00 -90.00  118
144  ω     40.00 106.00   0.50    1.00    --  121.75 -50.00-120.00  132
145  ω     71.00 107.00   0.50    1.00    --  121.75-102.00 112.87   72
146  ω     56.00 106.00   0.50    1.00    --  121.75 -98.00 148.98  100
147  ω     48.00  74.00   0.50    1.00    --  121.75 -50.00 -90.00   52
148  ω    135.00 177.00   0.50    1.00    --  121.75  50.00 -60.00   84
149  ω     82.00 120.00   0.50    1.00    --  121.75  50.00 -60.00   76
150  ω     85.00 147.00   0.50    1.00    --  121.75  54.00 -29.68  124
151  ω    143.00 172.00   0.50    1.00    --  121.75  72.00  86.02   58
152  ω     81.00 127.00   0.50    1.00    --  121.75  72.00  86.02   92
153  ω    141.00 166.00   0.50    1.00    --  121.75 -31.00  70.00   50
154  ω     82.00 122.00   0.50    1.00    --  121.75 -31.00  70.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0661714000
_diffrn_orient_matrix_UB_12      0.0618050000
_diffrn_orient_matrix_UB_13      -0.0280989000
_diffrn_orient_matrix_UB_21      0.1095634000
_diffrn_orient_matrix_UB_22      0.0629242000
_diffrn_orient_matrix_UB_23      0.0160829000
_diffrn_orient_matrix_UB_31      0.0417911000
_diffrn_orient_matrix_UB_32      -0.0368757000
_diffrn_orient_matrix_UB_33      -0.0747784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                13540
_reflns_number_total             15273
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5031
_refine_diff_density_min         -0.3167
_refine_diff_density_rms         0.0438
_refine_ls_d_res_high            0.7891
_refine_ls_d_res_low             11.4417
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_matrix_type           full
_refine_ls_number_constraints    147
_refine_ls_number_parameters     944
_refine_ls_number_reflns         15273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.0377
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²+0.8063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1500
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Rotating group:
 N11(H11a,H11b), N21(H21a), N31(H31a,H31b), N41(H41a,H41b)
2.b Ternary CH refined with riding coordinates:
 C51(H51), C56(H56), C61(H61), C66(H66), C71(H71), C76(H76), C81(H81), C86(H86)
2.c Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C58(H58a,
 H58b), C59(H59a,H59b), C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b),
 C65(H65a,H65b), C68(H68a,H68b), C69(H69a,H69b), C70(H70a,H70b), C72(H72a,H72b),
  C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b), C77(H77a,H77b), C78(H78a,
 H78b), C79(H79a,H79b), C80(H80a,H80b), C82(H82a,H82b), C83(H83a,H83b),
 C84(H84a,H84b), C85(H85a,H85b), C87(H87a,H87b), C88(H88a,H88b), C89(H89a,H89b),
  C90(H90a,H90b), C67(H67a,H67b), C60(H60a,H60b), C57(H57a,H57b)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C22(H22), C24(H24), C26(H26), C32(H32),
 C34(H34), C36(H36), C42(H42), C44(H44), C46(H46)
;
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
O13A O 1.01842(12) 0.60509(8) 0.47501(7) 0.0666(3) Uani 1.000000
O13B O 0.93053(12) 0.62774(7) 0.38429(6) 0.0635(3) Uani 1.000000
O15A O 0.59233(13) 0.77931(7) 0.41556(6) 0.0641(3) Uani 1.000000
O15B O 0.55051(11) 0.84672(7) 0.52004(6) 0.0564(3) Uani 1.000000
N11 N 0.81758(10) 0.75642(7) 0.68427(6) 0.0397(2) Uani 1.000000
H11a H 0.74908(14) 0.7601(7) 0.70352(8) 0.0476(3) Uiso 1.000000
H11b H 0.8505(9) 0.7148(4) 0.69379(6) 0.0476(3) Uiso 1.000000
N13 N 0.94251(12) 0.63479(8) 0.44815(7) 0.0511(3) Uani 1.000000
N15 N 0.60837(12) 0.79919(7) 0.47992(6) 0.0480(3) Uani 1.000000
C11 C 0.80143(11) 0.74187(8) 0.61297(6) 0.0352(3) Uani 1.000000
C12 C 0.87687(12) 0.69404(8) 0.56708(7) 0.0395(3) Uani 1.000000
H12 H 0.93735(12) 0.66931(8) 0.58539(7) 0.0474(3) Uiso 1.000000
C13 C 0.86148(13) 0.68369(8) 0.49501(7) 0.0427(3) Uani 1.000000
C14 C 0.77529(14) 0.71607(8) 0.46371(7) 0.0441(3) Uani 1.000000
H14 H 0.76657(14) 0.70735(8) 0.41392(7) 0.0530(4) Uiso 1.000000
C15 C 0.70251(13) 0.76216(8) 0.51003(7) 0.0405(3) Uani 1.000000
C16 C 0.71276(11) 0.77584(8) 0.58262(7) 0.0364(3) Uani 1.000000
H16 H 0.66001(11) 0.80812(8) 0.61190(7) 0.0437(3) Uiso 1.000000
O23A O 0.03542(14) 0.88238(8) 0.60469(6) 0.0746(4) Uani 1.000000
O23B O -0.04468(12) 0.90053(8) 0.50892(7) 0.0709(4) Uani 1.000000
O25A O 0.42707(11) 0.66292(7) 0.49172(6) 0.0582(3) Uani 1.000000
O25B O 0.36455(15) 0.72584(8) 0.59267(6) 0.0775(4) Uani 1.000000
N21 N 0.17790(10) 0.74322(7) 0.31280(6) 0.0391(2) Uani 1.000000
H21a H 0.13929(10) 0.78088(7) 0.30055(6) 0.0469(3) Uiso 1.000000
H21b H 0.2390(16) 0.7335(11) 0.2921(9) 0.056(5) Uiso 1.000000
N23 N 0.02861(13) 0.87306(8) 0.54008(7) 0.0556(3) Uani 1.000000
N25 N 0.36131(13) 0.70830(8) 0.52793(7) 0.0526(3) Uani 1.000000
C21 C 0.18733(11) 0.76046(7) 0.38455(6) 0.0341(2) Uani 1.000000
C22 C 0.10778(12) 0.80955(8) 0.42588(7) 0.0384(3) Uani 1.000000
H22 H 0.05012(12) 0.83315(8) 0.40401(7) 0.0461(3) Uiso 1.000000
C23 C 0.11468(13) 0.82289(8) 0.49839(7) 0.0431(3) Uani 1.000000
C24 C 0.19633(14) 0.79169(8) 0.53439(7) 0.0460(3) Uani 1.000000
H24 H 0.19944(14) 0.80199(8) 0.58444(7) 0.0552(4) Uiso 1.000000
C25 C 0.27320(13) 0.74438(8) 0.49233(7) 0.0412(3) Uani 1.000000
C26 C 0.27203(11) 0.72823(8) 0.41963(7) 0.0360(3) Uani 1.000000
H26 H 0.32787(11) 0.69569(8) 0.39359(7) 0.0432(3) Uiso 1.000000
O33A O 0.46612(9) 0.55009(7) -0.12869(6) 0.0530(3) Uani 1.000000
O33B O 0.42695(9) 0.60246(7) -0.01946(6) 0.0531(3) Uani 1.000000
O35A O 0.86301(9) 0.85522(6) 0.08574(5) 0.0481(2) Uani 1.000000
O35B O 0.69751(9) 0.82178(7) 0.12692(5) 0.0505(2) Uani 1.000000
N31 N 0.85216(9) 0.68167(7) -0.16382(6) 0.0376(2) Uani 1.000000
H31a H 0.81168(16) 0.6619(7) -0.20452(6) 0.0451(3) Uiso 1.000000
H31b H 0.8897(8) 0.73022(15) -0.1635(4) 0.0451(3) Uiso 1.000000
N33 N 0.49047(10) 0.59686(7) -0.06972(6) 0.0417(3) Uani 1.000000
N35 N 0.76743(10) 0.81464(7) 0.07950(6) 0.0389(2) Uani 1.000000
C31 C 0.77999(10) 0.69086(7) -0.10866(6) 0.0320(2) Uani 1.000000
C32 C 0.67333(10) 0.64151(7) -0.11581(6) 0.0331(2) Uani 1.000000
H32 H 0.65027(10) 0.60238(7) -0.15948(6) 0.0397(3) Uiso 1.000000
C33 C 0.60193(10) 0.64990(7) -0.05927(7) 0.0347(3) Uani 1.000000
C34 C 0.62821(11) 0.70588(8) 0.00605(7) 0.0362(3) Uani 1.000000
H34 H 0.57727(11) 0.71109(8) 0.04420(7) 0.0435(3) Uiso 1.000000
C35 C 0.73411(11) 0.75349(7) 0.01143(6) 0.0341(2) Uani 1.000000
C36 C 0.81055(10) 0.74781(8) -0.04268(6) 0.0339(2) Uani 1.000000
H36 H 0.88274(10) 0.78178(8) -0.03557(6) 0.0407(3) Uiso 1.000000
O43A O 0.52250(10) 0.95454(7) 0.11830(6) 0.0651(4) Uani 1.000000
O43B O 0.56346(10) 0.90161(7) 0.00970(6) 0.0599(3) Uani 1.000000
O45A O 0.29644(9) 0.68013(7) -0.13679(5) 0.0484(2) Uani 1.000000
O45B O 0.13535(9) 0.64089(6) -0.09396(5) 0.0468(2) Uani 1.000000
N41 N 0.14907(9) 0.81024(7) 0.15731(6) 0.0371(2) Uani 1.000000
H41a H 0.1144(8) 0.76092(14) 0.1568(4) 0.0445(3) Uiso 1.000000
H41b H 0.19084(19) 0.8303(7) 0.19737(6) 0.0445(3) Uiso 1.000000
N43 N 0.50026(10) 0.90623(7) 0.05993(7) 0.0469(3) Uani 1.000000
N45 N 0.22872(10) 0.68395(7) -0.08841(6) 0.0383(2) Uani 1.000000
C41 C 0.21902(10) 0.80339(7) 0.10129(6) 0.0322(2) Uani 1.000000
C42 C 0.32317(11) 0.85552(7) 0.10762(7) 0.0341(2) Uani 1.000000
H42 H 0.34630(11) 0.89442(7) 0.15140(7) 0.0409(3) Uiso 1.000000
C43 C 0.39188(11) 0.85016(8) 0.05013(7) 0.0366(3) Uani 1.000000
C44 C 0.36534(11) 0.79492(8) -0.01546(7) 0.0372(3) Uani 1.000000
H44 H 0.41430(11) 0.79202(8) -0.05433(7) 0.0446(3) Uiso 1.000000
C45 C 0.26221(11) 0.74440(7) -0.01997(6) 0.0342(2) Uani 1.000000
C46 C 0.18880(10) 0.74663(7) 0.03524(6) 0.0334(2) Uani 1.000000
H46 H 0.11879(10) 0.71035(7) 0.02880(6) 0.0401(3) Uiso 1.000000
O51 O 0.56487(8) 0.63952(5) 0.72969(5) 0.03659(19) Uani 1.000000
O52 O 0.64772(7) 0.81290(5) 0.79643(5) 0.03591(19) Uani 1.000000
O53 O 0.88198(8) 0.87640(5) 0.87005(5) 0.0382(2) Uani 1.000000
O54 O 1.06064(8) 0.79360(5) 0.79547(5) 0.03583(19) Uani 1.000000
O55 O 0.98627(7) 0.63038(5) 0.69877(5) 0.03681(19) Uani 1.000000
O56 O 0.75533(8) 0.55454(6) 0.69415(5) 0.0418(2) Uani 1.000000
C51 C 0.56578(12) 0.58621(8) 0.65980(7) 0.0394(3) Uani 1.000000
H51 H 0.60140(12) 0.61847(8) 0.62777(7) 0.0473(3) Uiso 1.000000
C52 C 0.44340(12) 0.54736(9) 0.62983(8) 0.0449(3) Uani 1.000000
H52a H 0.39324(12) 0.59198(9) 0.62840(8) 0.0539(4) Uiso 1.000000
H52b H 0.44900(12) 0.51320(9) 0.58079(8) 0.0539(4) Uiso 1.000000
C53 C 0.38729(12) 0.49316(9) 0.67462(8) 0.0448(3) Uani 1.000000
H53a H 0.37704(12) 0.52781(9) 0.72293(8) 0.0538(4) Uiso 1.000000
H53b H 0.30920(12) 0.46824(9) 0.65354(8) 0.0538(4) Uiso 1.000000
C54 C 0.46396(12) 0.42446(8) 0.67841(8) 0.0433(3) Uani 1.000000
H54a H 0.42902(12) 0.39171(8) 0.70962(8) 0.0520(4) Uiso 1.000000
H54b H 0.46805(12) 0.38668(8) 0.63064(8) 0.0520(4) Uiso 1.000000
C55 C 0.58733(12) 0.46170(8) 0.70715(7) 0.0396(3) Uani 1.000000
H55a H 0.58383(12) 0.49404(8) 0.75696(7) 0.0475(3) Uiso 1.000000
H55b H 0.63721(12) 0.41629(8) 0.70619(7) 0.0475(3) Uiso 1.000000
C56 C 0.64193(11) 0.51788(8) 0.66410(7) 0.0388(3) Uani 1.000000
H56 H 0.65143(11) 0.48336(8) 0.61501(7) 0.0465(3) Uiso 1.000000
C57 C 0.84769(12) 0.51034(9) 0.66090(8) 0.0459(3) Uani 1.000000
C58 C 0.96135(12) 0.54632(8) 0.70123(8) 0.0437(3) Uani 1.000000
H58a H 1.02525(12) 0.51351(8) 0.68017(8) 0.0524(4) Uiso 1.000000
H58b H 0.95593(12) 0.54378(8) 0.75101(8) 0.0524(4) Uiso 1.000000
C59 C 1.10222(11) 0.66138(8) 0.72552(7) 0.0402(3) Uani 1.000000
H59a H 1.11611(11) 0.64879(8) 0.77152(7) 0.0483(3) Uiso 1.000000
H59b H 1.15900(11) 0.63389(8) 0.69223(7) 0.0483(3) Uiso 1.000000
C60 C 1.11964(12) 0.75363(8) 0.73488(7) 0.0409(3) Uani 1.000000
C61 C 1.06068(12) 0.88176(8) 0.80517(7) 0.0406(3) Uani 1.000000
H61 H 1.01728(12) 0.89296(8) 0.76440(7) 0.0487(3) Uiso 1.000000
C62 C 1.18442(14) 0.92583(9) 0.81320(9) 0.0518(4) Uani 1.000000
H62a H 1.22615(14) 0.90508(9) 0.76940(9) 0.0621(4) Uiso 1.000000
H62b H 1.18034(14) 0.98615(9) 0.82028(9) 0.0621(4) Uiso 1.000000
C63 C 1.25197(13) 0.91079(9) 0.87609(9) 0.0523(4) Uani 1.000000
H63a H 1.25972(13) 0.85073(9) 0.86787(9) 0.0628(4) Uiso 1.000000
H63b H 1.33147(13) 0.94021(9) 0.88062(9) 0.0628(4) Uiso 1.000000
C64 C 1.18897(13) 0.94158(9) 0.94434(9) 0.0486(3) Uani 1.000000
H64a H 1.23110(13) 0.92818(9) 0.98391(9) 0.0584(4) Uiso 1.000000
H64b H 1.18867(13) 1.00262(9) 0.95526(9) 0.0584(4) Uiso 1.000000
C65 C 1.06356(11) 0.90123(8) 0.93715(7) 0.0388(3) Uani 1.000000
H65a H 1.06408(11) 0.84097(8) 0.93221(7) 0.0465(3) Uiso 1.000000
H65b H 1.02236(11) 0.92518(8) 0.98046(7) 0.0465(3) Uiso 1.000000
C66 C 0.99860(11) 0.91468(8) 0.87319(7) 0.0376(3) Uani 1.000000
H66 H 0.99514(11) 0.97568(8) 0.88033(7) 0.0451(3) Uiso 1.000000
C67 C 0.79660(12) 0.92274(8) 0.84994(7) 0.0395(3) Uani 1.000000
C68 C 0.67679(11) 0.88216(8) 0.85605(7) 0.0397(3) Uani 1.000000
H68a H 0.67450(11) 0.86332(8) 0.89996(7) 0.0477(3) Uiso 1.000000
H68b H 0.61865(11) 0.92288(8) 0.85876(7) 0.0477(3) Uiso 1.000000
C69 C 0.53399(11) 0.77416(8) 0.80124(7) 0.0381(3) Uani 1.000000
H69a H 0.47706(11) 0.81623(8) 0.80966(7) 0.0457(3) Uiso 1.000000
H69b H 0.53337(11) 0.74867(8) 0.84155(7) 0.0457(3) Uiso 1.000000
C70 C 0.49956(11) 0.70875(8) 0.73399(7) 0.0403(3) Uani 1.000000
H70a H 0.51473(11) 0.73171(8) 0.69290(7) 0.0483(3) Uiso 1.000000
H70b H 0.41499(11) 0.69085(8) 0.73292(7) 0.0483(3) Uiso 1.000000
O71 O -0.06674(7) 0.70511(5) 0.19788(5) 0.03430(19) Uani 1.000000
O72 O 0.01264(7) 0.86889(5) 0.29183(5) 0.03504(19) Uani 1.000000
O73 O 0.24701(8) 0.94013(6) 0.29753(5) 0.0399(2) Uani 1.000000
O74 O 0.43466(8) 0.85361(5) 0.26072(5) 0.03605(19) Uani 1.000000
O75 O 0.34479(7) 0.68027(5) 0.19846(5) 0.03494(19) Uani 1.000000
O76 O 0.10951(7) 0.61755(5) 0.12593(5) 0.03558(19) Uani 1.000000
C71 C -0.07266(11) 0.61680(8) 0.18893(7) 0.0366(3) Uani 1.000000
H71 H -0.03253(11) 0.60479(8) 0.23043(7) 0.0439(3) Uiso 1.000000
C72 C -0.19874(12) 0.57594(8) 0.17949(8) 0.0430(3) Uani 1.000000
H72a H -0.19836(12) 0.51541(8) 0.17306(8) 0.0515(4) Uiso 1.000000
H72b H -0.24138(12) 0.59842(8) 0.22256(8) 0.0515(4) Uiso 1.000000
C73 C -0.26144(11) 0.59197(8) 0.11539(8) 0.0429(3) Uani 1.000000
H73a H -0.34220(11) 0.56447(8) 0.10988(8) 0.0514(4) Uiso 1.000000
H73b H -0.26587(11) 0.65233(8) 0.12298(8) 0.0514(4) Uiso 1.000000
C74 C -0.19655(11) 0.55879(8) 0.04836(8) 0.0407(3) Uani 1.000000
H74a H -0.19913(11) 0.49763(8) 0.03811(8) 0.0488(3) Uiso 1.000000
H74b H -0.23551(11) 0.57254(8) 0.00790(8) 0.0488(3) Uiso 1.000000
C75 C -0.06947(11) 0.59648(7) 0.05710(7) 0.0354(3) Uani 1.000000
H75a H -0.02752(11) 0.57147(7) 0.01439(7) 0.0425(3) Uiso 1.000000
H75b H -0.06685(11) 0.65689(7) 0.06192(7) 0.0425(3) Uiso 1.000000
C76 C -0.00879(11) 0.58166(7) 0.12190(7) 0.0344(2) Uani 1.000000
H76 H -0.00848(11) 0.52047(7) 0.11511(7) 0.0413(3) Uiso 1.000000
C77 C 0.19108(11) 0.57181(8) 0.15095(7) 0.0366(3) Uani 1.000000
H77a H 0.17919(11) 0.57473(8) 0.20142(7) 0.0439(3) Uiso 1.000000
H77b H 0.17946(11) 0.51283(8) 0.12380(7) 0.0439(3) Uiso 1.000000
C78 C 0.31296(11) 0.60761(8) 0.14243(7) 0.0372(3) Uani 1.000000
H78a H 0.31691(11) 0.62177(8) 0.09644(7) 0.0446(3) Uiso 1.000000
H78b H 0.36859(11) 0.56592(8) 0.14280(7) 0.0446(3) Uiso 1.000000
C79 C 0.45858(11) 0.71683(8) 0.19036(7) 0.0367(3) Uani 1.000000
H79a H 0.51404(11) 0.67377(8) 0.18141(7) 0.0440(3) Uiso 1.000000
H79b H 0.45728(11) 0.74097(8) 0.14928(7) 0.0440(3) Uiso 1.000000
C80 C 0.49815(11) 0.78340(8) 0.25603(7) 0.0393(3) Uani 1.000000
H80a H 0.58278(11) 0.79982(8) 0.25479(7) 0.0471(3) Uiso 1.000000
H80b H 0.48521(11) 0.76200(8) 0.29816(7) 0.0471(3) Uiso 1.000000
C81 C 0.43608(11) 0.90704(8) 0.33064(7) 0.0370(3) Uani 1.000000
H81 H 0.40088(11) 0.87502(8) 0.36297(7) 0.0444(3) Uiso 1.000000
C82 C 0.55939(12) 0.94480(9) 0.35957(7) 0.0412(3) Uani 1.000000
H82a H 0.55524(12) 0.97879(9) 0.40880(7) 0.0495(3) Uiso 1.000000
H82b H 0.60890(12) 0.89963(9) 0.36029(7) 0.0495(3) Uiso 1.000000
C83 C 0.61547(12) 0.99898(9) 0.31469(8) 0.0422(3) Uani 1.000000
H83a H 0.69421(12) 1.02303(9) 0.33520(8) 0.0506(3) Uiso 1.000000
H83b H 0.62425(12) 0.96451(9) 0.26612(8) 0.0506(3) Uiso 1.000000
C84 C 0.53987(12) 1.06877(8) 0.31208(8) 0.0419(3) Uani 1.000000
H84a H 0.53774(12) 1.10655(8) 0.36001(8) 0.0503(3) Uiso 1.000000
H84b H 0.57440(12) 1.10127(8) 0.28057(8) 0.0503(3) Uiso 1.000000
C85 C 0.41534(12) 1.03289(8) 0.28472(7) 0.0384(3) Uani 1.000000
H85a H 0.36625(12) 1.07901(8) 0.28692(7) 0.0461(3) Uiso 1.000000
H85b H 0.41694(12) 1.00120(8) 0.23459(7) 0.0461(3) Uiso 1.000000
C86 C 0.36069(11) 0.97615(8) 0.32739(7) 0.0368(3) Uani 1.000000
H86 H 0.35179(11) 1.01018(8) 0.37673(7) 0.0441(3) Uiso 1.000000
C87 C 0.15532(11) 0.98692(8) 0.32862(8) 0.0418(3) Uani 1.000000
H87a H 0.14824(11) 0.98432(8) 0.37830(8) 0.0502(3) Uiso 1.000000
H87b H 0.17304(11) 1.04575(8) 0.32842(8) 0.0502(3) Uiso 1.000000
C88 C 0.04227(11) 0.95185(8) 0.28712(8) 0.0401(3) Uani 1.000000
H88a H 0.05063(11) 0.95214(8) 0.23698(8) 0.0481(3) Uiso 1.000000
H88b H -0.02083(11) 0.98663(8) 0.30617(8) 0.0481(3) Uiso 1.000000
C89 C -0.10356(11) 0.83975(8) 0.26448(7) 0.0381(3) Uani 1.000000
H89a H -0.15995(11) 0.86958(8) 0.29666(7) 0.0458(3) Uiso 1.000000
H89b H -0.11491(11) 0.85089(8) 0.21769(7) 0.0458(3) Uiso 1.000000
C90 C -0.12556(11) 0.74805(8) 0.25733(7) 0.0381(3) Uani 1.000000
H90a H -0.21049(11) 0.73061(8) 0.25084(7) 0.0457(3) Uiso 1.000000
H90b H -0.09628(11) 0.73496(8) 0.30068(7) 0.0457(3) Uiso 1.000000
H67a H 0.80727(12) 0.92560(8) 0.80058(7) 0.0474(3) Uiso 1.000000
H67b H 0.80545(12) 0.98004(8) 0.88091(7) 0.0474(3) Uiso 1.000000
H60a H 1.08813(12) 0.76754(8) 0.69243(7) 0.0491(3) Uiso 1.000000
H60b H 1.20406(12) 0.77285(8) 0.74106(7) 0.0491(3) Uiso 1.000000
H57a H 0.83271(12) 0.45097(9) 0.65996(8) 0.0550(4) Uiso 1.000000
H57b H 0.85210(12) 0.51455(9) 0.61152(8) 0.0550(4) Uiso 1.000000


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
O13A N13 1.2171(19) . ?
O13B N13 1.2294(17) . ?
O15A N15 1.2236(16) . ?
O15B N15 1.2199(17) . ?
N11 H11a 0.8805 . ?
N11 H11b 0.8807 . ?
N11 C11 1.3601(16) . ?
N13 C13 1.4718(18) . ?
N15 C15 1.4793(18) . ?
C11 C12 1.4099(18) . ?
C11 C16 1.4041(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3829(19) . ?
C13 C14 1.377(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(2) . ?
C15 C16 1.3816(18) . ?
C16 H16 0.9500 . ?
O23A N23 1.2345(19) . ?
O23B N23 1.220(2) . ?
O25A N25 1.2248(18) . ?
O25B N25 1.2247(17) . ?
N21 H21a 0.8816 . ?
N21 H21b 0.826(18) . ?
N21 C21 1.3600(16) . ?
N23 C23 1.4772(18) . ?
N25 C25 1.4755(18) . ?
C21 C22 1.4110(17) . ?
C21 C26 1.4039(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3790(19) . ?
C23 C24 1.380(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(2) . ?
C25 C26 1.3789(18) . ?
C26 H26 0.9500 . ?
O33A N33 1.2277(16) . ?
O33B N33 1.2271(15) . ?
O35A N35 1.2262(15) . ?
O35B N35 1.2305(15) . ?
N31 H31a 0.8847 . ?
N31 H31b 0.8848 . ?
N31 C31 1.3615(16) . ?
N33 C33 1.4719(16) . ?
N35 C35 1.4760(16) . ?
C31 C32 1.4000(17) . ?
C31 C36 1.4106(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3776(17) . ?
C33 C34 1.3867(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.3814(17) . ?
C35 C36 1.3807(17) . ?
C36 H36 0.9500 . ?
O43A N43 1.2255(16) . ?
O43B N43 1.2255(15) . ?
O45A N45 1.2315(15) . ?
O45B N45 1.2254(14) . ?
N41 H41a 0.8828 . ?
N41 H41b 0.8828 . ?
N41 C41 1.3609(15) . ?
N43 C43 1.4701(16) . ?
N45 C45 1.4765(16) . ?
C41 C42 1.4014(17) . ?
C41 C46 1.4095(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.3774(18) . ?
C43 C44 1.3859(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.3815(17) . ?
C45 C46 1.3806(17) . ?
C46 H46 0.9500 . ?
O51 C51 1.4296(16) . ?
O51 C70 1.4233(15) . ?
O52 C68 1.4277(15) . ?
O52 C69 1.4231(15) . ?
O53 C66 1.4269(15) . ?
O53 C67 1.4146(14) . ?
O54 C60 1.4218(15) . ?
O54 C61 1.4403(15) . ?
O55 C58 1.4258(16) . ?
O55 C59 1.4246(15) . ?
O56 C56 1.4364(15) . ?
O56 C57 1.4217(16) . ?
C51 H51 1.0000 . ?
C51 C52 1.5343(18) . ?
C51 C56 1.5205(18) . ?
C52 H52a 0.9900 . ?
C52 H52b 0.9900 . ?
C52 C53 1.530(2) . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C53 C54 1.5272(19) . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C54 C55 1.5319(18) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C55 C56 1.5224(19) . ?
C56 H56 1.0000 . ?
C57 C58 1.5057(19) . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C59 H59a 0.9900 . ?
C59 H59b 0.9900 . ?
C59 C60 1.5038(19) . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?
C61 H61 1.0000 . ?
C61 C62 1.529(2) . ?
C61 C66 1.5230(18) . ?
C62 H62a 0.9900 . ?
C62 H62b 0.9900 . ?
C62 C63 1.530(2) . ?
C63 H63a 0.9900 . ?
C63 H63b 0.9900 . ?
C63 C64 1.526(2) . ?
C64 H64a 0.9900 . ?
C64 H64b 0.9900 . ?
C64 C65 1.5248(19) . ?
C65 H65a 0.9900 . ?
C65 H65b 0.9900 . ?
C65 C66 1.5220(18) . ?
C66 H66 1.0000 . ?
C67 C68 1.5019(19) . ?
C67 H67a 0.9900 . ?
C67 H67b 0.9900 . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
C69 H69a 0.9900 . ?
C69 H69b 0.9900 . ?
C69 C70 1.5000(19) . ?
C70 H70a 0.9900 . ?
C70 H70b 0.9900 . ?
O71 C71 1.4401(14) . ?
O71 C90 1.4208(14) . ?
O72 C88 1.4286(15) . ?
O72 C89 1.4248(15) . ?
O73 C86 1.4356(15) . ?
O73 C87 1.4232(15) . ?
O74 C80 1.4237(14) . ?
O74 C81 1.4290(15) . ?
O75 C78 1.4269(15) . ?
O75 C79 1.4241(15) . ?
O76 C76 1.4295(14) . ?
O76 C77 1.4184(14) . ?
C71 H71 1.0000 . ?
C71 C72 1.5334(18) . ?
C71 C76 1.5259(17) . ?
C72 H72a 0.9900 . ?
C72 H72b 0.9900 . ?
C72 C73 1.530(2) . ?
C73 H73a 0.9900 . ?
C73 H73b 0.9900 . ?
C73 C74 1.5257(19) . ?
C74 H74a 0.9900 . ?
C74 H74b 0.9900 . ?
C74 C75 1.5274(17) . ?
C75 H75a 0.9900 . ?
C75 H75b 0.9900 . ?
C75 C76 1.5223(17) . ?
C76 H76 1.0000 . ?
C77 H77a 0.9900 . ?
C77 H77b 0.9900 . ?
C77 C78 1.5044(18) . ?
C78 H78a 0.9900 . ?
C78 H78b 0.9900 . ?
C79 H79a 0.9900 . ?
C79 H79b 0.9900 . ?
C79 C80 1.5004(18) . ?
C80 H80a 0.9900 . ?
C80 H80b 0.9900 . ?
C81 H81 1.0000 . ?
C81 C82 1.5342(17) . ?
C81 C86 1.5208(17) . ?
C82 H82a 0.9900 . ?
C82 H82b 0.9900 . ?
C82 C83 1.5309(19) . ?
C83 H83a 0.9900 . ?
C83 H83b 0.9900 . ?
C83 C84 1.5290(19) . ?
C84 H84a 0.9900 . ?
C84 H84b 0.9900 . ?
C84 C85 1.5323(18) . ?
C85 H85a 0.9900 . ?
C85 H85b 0.9900 . ?
C85 C86 1.5241(18) . ?
C86 H86 1.0000 . ?
C87 H87a 0.9900 . ?
C87 H87b 0.9900 . ?
C87 C88 1.5067(18) . ?
C88 H88a 0.9900 . ?
C88 H88b 0.9900 . ?
C89 H89a 0.9900 . ?
C89 H89b 0.9900 . ?
C89 C90 1.5046(18) . ?
C90 H90a 0.9900 . ?
C90 H90b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H11b N11 H11a 109.3 . . ?
C11 N11 H11a 108.8 . . ?
C11 N11 H11b 109.1 . . ?
O13B N13 O13A 124.04(13) . . ?
C13 N13 O13A 118.10(13) . . ?
C13 N13 O13B 117.85(14) . . ?
O15B N15 O15A 123.67(13) . . ?
C15 N15 O15A 117.49(13) . . ?
C15 N15 O15B 118.83(11) . . ?
C12 C11 N11 120.44(12) . . ?
C16 C11 N11 121.73(11) . . ?
C16 C11 C12 117.79(12) . . ?
H12 C12 C11 120.50(8) . . ?
C13 C12 C11 119.00(13) . . ?
C13 C12 H12 120.50(8) . . ?
C12 C13 N13 118.10(14) . . ?
C14 C13 N13 117.37(13) . . ?
C14 C13 C12 124.53(13) . . ?
H14 C14 C13 122.48(8) . . ?
C15 C14 C13 115.05(12) . . ?
C15 C14 H14 122.48(8) . . ?
C14 C15 N15 117.86(12) . . ?
C16 C15 N15 118.28(12) . . ?
C16 C15 C14 123.87(13) . . ?
C15 C16 C11 119.76(12) . . ?
H16 C16 C11 120.12(7) . . ?
H16 C16 C15 120.12(8) . . ?
H21b N21 H21a 115.0 . . ?
C21 N21 H21a 109.26(7) . . ?
C21 N21 H21b 115.7(12) . . ?
O23B N23 O23A 124.88(14) . . ?
C23 N23 O23A 116.45(15) . . ?
C23 N23 O23B 118.65(13) . . ?
O25B N25 O25A 123.53(14) . . ?
C25 N25 O25A 118.84(12) . . ?
C25 N25 O25B 117.62(14) . . ?
C22 C21 N21 119.94(12) . . ?
C26 C21 N21 121.96(11) . . ?
C26 C21 C22 118.06(11) . . ?
H22 C22 C21 120.38(7) . . ?
C23 C22 C21 119.24(13) . . ?
C23 C22 H22 120.38(8) . . ?
C22 C23 N23 117.97(14) . . ?
C24 C23 N23 117.92(13) . . ?
C24 C23 C22 124.11(13) . . ?
H24 C24 C23 122.46(8) . . ?
C25 C24 C23 115.08(12) . . ?
C25 C24 H24 122.46(8) . . ?
C24 C25 N25 117.44(12) . . ?
C26 C25 N25 118.25(13) . . ?
C26 C25 C24 124.31(13) . . ?
C25 C26 C21 119.20(12) . . ?
H26 C26 C21 120.40(7) . . ?
H26 C26 C25 120.40(8) . . ?
H31b N31 H31a 108.9 . . ?
C31 N31 H31a 110.6 . . ?
C31 N31 H31b 109.8 . . ?
O33B N33 O33A 123.87(11) . . ?
C33 N33 O33A 117.78(11) . . ?
C33 N33 O33B 118.34(11) . . ?
O35B N35 O35A 123.70(11) . . ?
C35 N35 O35A 118.37(11) . . ?
C35 N35 O35B 117.92(11) . . ?
C32 C31 N31 120.09(11) . . ?
C36 C31 N31 121.89(11) . . ?
C36 C31 C32 118.00(11) . . ?
H32 C32 C31 120.12(7) . . ?
C33 C32 C31 119.76(11) . . ?
C33 C32 H32 120.12(7) . . ?
C32 C33 N33 117.57(11) . . ?
C34 C33 N33 118.50(11) . . ?
C34 C33 C32 123.93(11) . . ?
H34 C34 C33 122.56(7) . . ?
C35 C34 C33 114.89(11) . . ?
C35 C34 H34 122.56(7) . . ?
C34 C35 N35 117.75(11) . . ?
C36 C35 N35 117.91(11) . . ?
C36 C35 C34 124.33(11) . . ?
C35 C36 C31 119.09(11) . . ?
H36 C36 C31 120.46(7) . . ?
H36 C36 C35 120.46(7) . . ?
H41b N41 H41a 109.1 . . ?
C41 N41 H41a 109.6 . . ?
C41 N41 H41b 110.3 . . ?
O43B N43 O43A 123.83(12) . . ?
C43 N43 O43A 117.78(11) . . ?
C43 N43 O43B 118.38(11) . . ?
O45B N45 O45A 123.82(11) . . ?
C45 N45 O45A 117.79(10) . . ?
C45 N45 O45B 118.38(10) . . ?
C42 C41 N41 119.96(11) . . ?
C46 C41 N41 122.13(11) . . ?
C46 C41 C42 117.89(11) . . ?
H42 C42 C41 120.12(7) . . ?
C43 C42 C41 119.77(11) . . ?
C43 C42 H42 120.12(7) . . ?
C42 C43 N43 117.37(11) . . ?
C44 C43 N43 118.64(11) . . ?
C44 C43 C42 123.98(12) . . ?
H44 C44 C43 122.58(7) . . ?
C45 C44 C43 114.85(11) . . ?
C45 C44 H44 122.58(7) . . ?
C44 C45 N45 117.67(11) . . ?
C46 C45 N45 118.00(11) . . ?
C46 C45 C44 124.33(11) . . ?
C45 C46 C41 119.19(11) . . ?
H46 C46 C41 120.41(7) . . ?
H46 C46 C45 120.41(7) . . ?
C70 O51 C51 113.54(10) . . ?
C69 O52 C68 110.98(9) . . ?
C67 O53 C66 113.80(9) . . ?
C61 O54 C60 113.68(10) . . ?
C59 O55 C58 110.81(10) . . ?
C57 O56 C56 112.91(10) . . ?
H51 C51 O51 109.21(6) . . ?
C52 C51 O51 112.92(11) . . ?
C52 C51 H51 109.21(7) . . ?
C56 C51 O51 106.78(10) . . ?
C56 C51 H51 109.21(7) . . ?
C56 C51 C52 109.43(11) . . ?
H52a C52 C51 109.33(7) . . ?
H52b C52 C51 109.33(8) . . ?
H52b C52 H52a 108.0 . . ?
C53 C52 C51 111.48(11) . . ?
C53 C52 H52a 109.33(8) . . ?
C53 C52 H52b 109.33(8) . . ?
H53a C53 C52 109.59(8) . . ?
H53b C53 C52 109.59(7) . . ?
H53b C53 H53a 108.1 . . ?
C54 C53 C52 110.31(12) . . ?
C54 C53 H53a 109.59(8) . . ?
C54 C53 H53b 109.59(7) . . ?
H54a C54 C53 109.58(8) . . ?
H54b C54 C53 109.58(8) . . ?
H54b C54 H54a 108.1 . . ?
C55 C54 C53 110.36(11) . . ?
C55 C54 H54a 109.58(7) . . ?
C55 C54 H54b 109.58(7) . . ?
H55a C55 C54 109.26(7) . . ?
H55b C55 C54 109.26(7) . . ?
H55b C55 H55a 107.9 . . ?
C56 C55 C54 111.78(11) . . ?
C56 C55 H55a 109.26(7) . . ?
C56 C55 H55b 109.26(7) . . ?
C51 C56 O56 109.28(10) . . ?
C55 C56 O56 110.40(11) . . ?
C55 C56 C51 111.93(11) . . ?
H56 C56 O56 108.38(6) . . ?
H56 C56 C51 108.38(7) . . ?
H56 C56 C55 108.38(7) . . ?
C58 C57 O56 109.35(11) . . ?
H57a C57 O56 109.81(7) . . ?
H57a C57 C58 109.81(8) . . ?
H57b C57 O56 109.81(8) . . ?
H57b C57 C58 109.81(8) . . ?
H57b C57 H57a 108.3 . . ?
C57 C58 O55 109.68(11) . . ?
H58a C58 O55 109.73(7) . . ?
H58a C58 C57 109.73(7) . . ?
H58b C58 O55 109.73(7) . . ?
H58b C58 C57 109.73(8) . . ?
H58b C58 H58a 108.2 . . ?
H59a C59 O55 109.67(7) . . ?
H59b C59 O55 109.67(6) . . ?
H59b C59 H59a 108.2 . . ?
C60 C59 O55 109.98(10) . . ?
C60 C59 H59a 109.67(8) . . ?
C60 C59 H59b 109.67(7) . . ?
C59 C60 O54 108.89(11) . . ?
H60a C60 O54 109.91(7) . . ?
H60a C60 C59 109.91(8) . . ?
H60b C60 O54 109.91(7) . . ?
H60b C60 C59 109.91(7) . . ?
H60b C60 H60a 108.3 . . ?
H61 C61 O54 109.83(7) . . ?
C62 C61 O54 112.19(11) . . ?
C62 C61 H61 109.83(8) . . ?
C66 C61 O54 106.70(10) . . ?
C66 C61 H61 109.83(7) . . ?
C66 C61 C62 108.39(11) . . ?
H62a C62 C61 109.48(8) . . ?
H62b C62 C61 109.48(7) . . ?
H62b C62 H62a 108.1 . . ?
C63 C62 C61 110.80(12) . . ?
C63 C62 H62a 109.48(8) . . ?
C63 C62 H62b 109.48(8) . . ?
H63a C63 C62 109.53(8) . . ?
H63b C63 C62 109.53(7) . . ?
H63b C63 H63a 108.1 . . ?
C64 C63 C62 110.60(12) . . ?
C64 C63 H63a 109.53(8) . . ?
C64 C63 H63b 109.53(7) . . ?
H64a C64 C63 109.52(9) . . ?
H64b C64 C63 109.52(8) . . ?
H64b C64 H64a 108.1 . . ?
C65 C64 C63 110.63(12) . . ?
C65 C64 H64a 109.52(8) . . ?
C65 C64 H64b 109.52(7) . . ?
H65a C65 C64 109.41(7) . . ?
H65b C65 C64 109.41(8) . . ?
H65b C65 H65a 108.0 . . ?
C66 C65 C64 111.11(12) . . ?
C66 C65 H65a 109.41(7) . . ?
C66 C65 H65b 109.41(7) . . ?
C61 C66 O53 111.93(11) . . ?
C65 C66 O53 108.23(10) . . ?
C65 C66 C61 111.70(11) . . ?
H66 C66 O53 108.29(6) . . ?
H66 C66 C61 108.29(7) . . ?
H66 C66 C65 108.29(7) . . ?
C68 C67 O53 109.57(11) . . ?
H67a C67 O53 109.76(7) . . ?
H67a C67 C68 109.76(7) . . ?
H67b C67 O53 109.76(7) . . ?
H67b C67 C68 109.76(7) . . ?
H67b C67 H67a 108.2 . . ?
C67 C68 O52 110.35(10) . . ?
H68a C68 O52 109.58(7) . . ?
H68a C68 C67 109.58(7) . . ?
H68b C68 O52 109.58(6) . . ?
H68b C68 C67 109.58(7) . . ?
H68b C68 H68a 108.1 . . ?
H69a C69 O52 109.69(6) . . ?
H69b C69 O52 109.69(6) . . ?
H69b C69 H69a 108.2 . . ?
C70 C69 O52 109.87(10) . . ?
C70 C69 H69a 109.69(7) . . ?
C70 C69 H69b 109.69(7) . . ?
C69 C70 O51 109.70(10) . . ?
H70a C70 O51 109.73(7) . . ?
H70a C70 C69 109.73(7) . . ?
H70b C70 O51 109.73(6) . . ?
H70b C70 C69 109.73(7) . . ?
H70b C70 H70a 108.2 . . ?
C90 O71 C71 114.00(9) . . ?
C89 O72 C88 110.78(9) . . ?
C87 O73 C86 113.07(9) . . ?
C81 O74 C80 113.40(9) . . ?
C79 O75 C78 111.25(9) . . ?
C77 O76 C76 113.89(9) . . ?
H71 C71 O71 109.81(6) . . ?
C72 C71 O71 112.39(10) . . ?
C72 C71 H71 109.81(7) . . ?
C76 C71 O71 106.34(9) . . ?
C76 C71 H71 109.81(7) . . ?
C76 C71 C72 108.60(11) . . ?
H72a C72 C71 109.47(7) . . ?
H72b C72 C71 109.47(7) . . ?
H72b C72 H72a 108.1 . . ?
C73 C72 C71 110.86(10) . . ?
C73 C72 H72a 109.47(7) . . ?
C73 C72 H72b 109.47(7) . . ?
H73a C73 C72 109.55(7) . . ?
H73b C73 C72 109.55(7) . . ?
H73b C73 H73a 108.1 . . ?
C74 C73 C72 110.51(11) . . ?
C74 C73 H73a 109.55(7) . . ?
C74 C73 H73b 109.55(7) . . ?
H74a C74 C73 109.53(7) . . ?
H74b C74 C73 109.53(8) . . ?
H74b C74 H74a 108.1 . . ?
C75 C74 C73 110.61(11) . . ?
C75 C74 H74a 109.53(7) . . ?
C75 C74 H74b 109.53(7) . . ?
H75a C75 C74 109.42(7) . . ?
H75b C75 C74 109.42(7) . . ?
H75b C75 H75a 108.0 . . ?
C76 C75 C74 111.10(11) . . ?
C76 C75 H75a 109.42(6) . . ?
C76 C75 H75b 109.42(6) . . ?
C71 C76 O76 112.21(10) . . ?
C75 C76 O76 107.78(10) . . ?
C75 C76 C71 111.37(10) . . ?
H76 C76 O76 108.46(6) . . ?
H76 C76 C71 108.46(6) . . ?
H76 C76 C75 108.46(6) . . ?
H77a C77 O76 109.86(6) . . ?
H77b C77 O76 109.86(6) . . ?
H77b C77 H77a 108.3 . . ?
C78 C77 O76 109.11(10) . . ?
C78 C77 H77a 109.86(7) . . ?
C78 C77 H77b 109.86(7) . . ?
C77 C78 O75 110.18(10) . . ?
H78a C78 O75 109.62(6) . . ?
H78a C78 C77 109.62(7) . . ?
H78b C78 O75 109.62(6) . . ?
H78b C78 C77 109.62(6) . . ?
H78b C78 H78a 108.1 . . ?
H79a C79 O75 109.68(6) . . ?
H79b C79 O75 109.68(6) . . ?
H79b C79 H79a 108.2 . . ?
C80 C79 O75 109.94(10) . . ?
C80 C79 H79a 109.68(6) . . ?
C80 C79 H79b 109.68(7) . . ?
C79 C80 O74 109.85(10) . . ?
H80a C80 O74 109.70(6) . . ?
H80a C80 C79 109.70(7) . . ?
H80b C80 O74 109.70(7) . . ?
H80b C80 C79 109.70(7) . . ?
H80b C80 H80a 108.2 . . ?
H81 C81 O74 109.11(6) . . ?
C82 C81 O74 113.01(11) . . ?
C82 C81 H81 109.11(7) . . ?
C86 C81 O74 106.95(10) . . ?
C86 C81 H81 109.11(7) . . ?
C86 C81 C82 109.46(10) . . ?
H82a C82 C81 109.28(7) . . ?
H82b C82 C81 109.28(7) . . ?
H82b C82 H82a 107.9 . . ?
C83 C82 C81 111.69(11) . . ?
C83 C82 H82a 109.28(8) . . ?
C83 C82 H82b 109.28(7) . . ?
H83a C83 C82 109.59(7) . . ?
H83b C83 C82 109.59(8) . . ?
H83b C83 H83a 108.1 . . ?
C84 C83 C82 110.30(11) . . ?
C84 C83 H83a 109.59(7) . . ?
C84 C83 H83b 109.59(8) . . ?
H84a C84 C83 109.58(8) . . ?
H84b C84 C83 109.58(7) . . ?
H84b C84 H84a 108.1 . . ?
C85 C84 C83 110.35(11) . . ?
C85 C84 H84a 109.58(7) . . ?
C85 C84 H84b 109.58(7) . . ?
H85a C85 C84 109.16(7) . . ?
H85b C85 C84 109.16(7) . . ?
H85b C85 H85a 107.9 . . ?
C86 C85 C84 112.24(11) . . ?
C86 C85 H85a 109.16(7) . . ?
C86 C85 H85b 109.16(7) . . ?
C81 C86 O73 109.06(10) . . ?
C85 C86 O73 110.40(10) . . ?
C85 C86 C81 112.05(11) . . ?
H86 C86 O73 108.41(6) . . ?
H86 C86 C81 108.41(7) . . ?
H86 C86 C85 108.41(7) . . ?
H87a C87 O73 109.83(7) . . ?
H87b C87 O73 109.83(7) . . ?
H87b C87 H87a 108.3 . . ?
C88 C87 O73 109.22(10) . . ?
C88 C87 H87a 109.83(8) . . ?
C88 C87 H87b 109.83(7) . . ?
C87 C88 O72 109.67(10) . . ?
H88a C88 O72 109.73(7) . . ?
H88a C88 C87 109.73(8) . . ?
H88b C88 O72 109.73(6) . . ?
H88b C88 C87 109.73(7) . . ?
H88b C88 H88a 108.2 . . ?
H89a C89 O72 109.67(6) . . ?
H89b C89 O72 109.67(7) . . ?
H89b C89 H89a 108.2 . . ?
C90 C89 O72 109.97(10) . . ?
C90 C89 H89a 109.67(7) . . ?
C90 C89 H89b 109.67(7) . . ?
C89 C90 O71 108.63(10) . . ?
H90a C90 O71 109.96(6) . . ?
H90a C90 C89 109.96(7) . . ?
H90b C90 O71 109.96(7) . . ?
H90b C90 C89 109.96(7) . . ?
H90b C90 H90a 108.3 . . ?

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
O13A N13 C13 C12 0.76(15) . . . . ?
O13A N13 C13 C14 -179.28(14) . . . . ?
O13B N13 C13 C12 -177.98(13) . . . . ?
O13B N13 C13 C14 1.98(15) . . . . ?
O15A N15 C15 C14 7.90(15) . . . . ?
O15A N15 C15 C16 -172.31(13) . . . . ?
O15B N15 C15 C14 -172.87(13) . . . . ?
O15B N15 C15 C16 6.92(15) . . . . ?
N11 C11 C12 C13 -176.96(13) . . . . ?
N11 C11 C16 C15 177.40(12) . . . . ?
N13 C13 C12 C11 178.92(12) . . . . ?
N13 C13 C14 C15 -179.31(12) . . . . ?
N15 C15 C14 C13 179.65(12) . . . . ?
N15 C15 C16 C11 -179.75(11) . . . . ?
C11 C12 C13 C14 -1.04(15) . . . . ?
C11 C16 C15 C14 0.03(15) . . . . ?
C12 C13 C14 C15 0.65(16) . . . . ?
C13 C14 C15 C16 -0.13(15) . . . . ?
O23A N23 C23 C22 178.46(13) . . . . ?
O23A N23 C23 C24 -0.99(15) . . . . ?
O23B N23 C23 C22 0.00(16) . . . . ?
O23B N23 C23 C24 -179.44(14) . . . . ?
O25A N25 C25 C24 176.64(13) . . . . ?
O25A N25 C25 C26 -2.77(15) . . . . ?
O25B N25 C25 C24 -3.50(16) . . . . ?
O25B N25 C25 C26 177.09(14) . . . . ?
N21 C21 C22 C23 176.64(12) . . . . ?
N21 C21 C26 C25 -176.58(12) . . . . ?
N23 C23 C22 C21 -178.72(12) . . . . ?
N23 C23 C24 C25 179.13(12) . . . . ?
N25 C25 C24 C23 -179.07(12) . . . . ?
N25 C25 C26 C21 178.64(11) . . . . ?
C21 C22 C23 C24 0.68(15) . . . . ?
C21 C26 C25 C24 -0.72(15) . . . . ?
C22 C23 C24 C25 -0.28(16) . . . . ?
C23 C24 C25 C26 0.30(15) . . . . ?
O33A N33 C33 C32 -2.11(14) . . . . ?
O33A N33 C33 C34 176.99(12) . . . . ?
O33B N33 C33 C32 178.61(12) . . . . ?
O33B N33 C33 C34 -2.29(14) . . . . ?
O35A N35 C35 C34 177.48(11) . . . . ?
O35A N35 C35 C36 -2.71(13) . . . . ?
O35B N35 C35 C34 -2.33(13) . . . . ?
O35B N35 C35 C36 177.48(12) . . . . ?
N31 C31 C32 C33 178.59(11) . . . . ?
N31 C31 C36 C35 -179.24(12) . . . . ?
N33 C33 C32 C31 179.67(11) . . . . ?
N33 C33 C34 C35 -179.77(11) . . . . ?
N35 C35 C34 C33 179.78(11) . . . . ?
N35 C35 C36 C31 -178.95(10) . . . . ?
C31 C32 C33 C34 0.61(14) . . . . ?
C31 C36 C35 C34 0.85(14) . . . . ?
C32 C33 C34 C35 -0.73(14) . . . . ?
C33 C34 C35 C36 -0.02(14) . . . . ?
O43A N43 C43 C42 -0.43(16) . . . . ?
O43A N43 C43 C44 -179.84(14) . . . . ?
O43B N43 C43 C42 178.97(13) . . . . ?
O43B N43 C43 C44 -0.43(16) . . . . ?
O45A N45 C45 C44 2.36(13) . . . . ?
O45A N45 C45 C46 -177.49(12) . . . . ?
O45B N45 C45 C44 -177.32(12) . . . . ?
O45B N45 C45 C46 2.83(13) . . . . ?
N41 C41 C42 C43 -177.97(12) . . . . ?
N41 C41 C46 C45 178.26(12) . . . . ?
N43 C43 C42 C41 -179.85(11) . . . . ?
N43 C43 C44 C45 179.80(12) . . . . ?
N45 C45 C44 C43 -179.91(11) . . . . ?
N45 C45 C46 C41 179.61(10) . . . . ?
C41 C42 C43 C44 -0.48(14) . . . . ?
C41 C46 C45 C44 -0.22(14) . . . . ?
C42 C43 C44 C45 0.43(15) . . . . ?
C43 C44 C45 C46 -0.08(15) . . . . ?
O51 C51 C52 C53 -61.45(12) . . . . ?
O51 C51 C56 O56 -55.76(10) . . . . ?
O51 C51 C56 C55 66.86(11) . . . . ?
O51 C70 C69 O52 72.12(11) . . . . ?
O52 C68 C67 O53 -79.09(11) . . . . ?
O53 C66 C61 O54 -58.89(10) . . . . ?
O53 C66 C61 C62 -179.92(11) . . . . ?
O53 C66 C65 C64 -179.32(10) . . . . ?
O54 C60 C59 O55 74.48(11) . . . . ?
O54 C61 C62 C63 -58.50(12) . . . . ?
O54 C61 C66 C65 62.66(11) . . . . ?
O55 C58 C57 O56 -63.02(12) . . . . ?
O56 C56 C51 C52 -178.29(11) . . . . ?
O56 C56 C55 C54 177.54(10) . . . . ?
C51 C52 C53 C54 -58.27(13) . . . . ?
C51 C56 C55 C54 55.56(12) . . . . ?
C52 C53 C54 C55 56.17(13) . . . . ?
C53 C54 C55 C56 -55.12(13) . . . . ?
C61 C62 C63 C64 -58.68(12) . . . . ?
C61 C66 C65 C64 57.01(11) . . . . ?
C62 C63 C64 C65 55.63(12) . . . . ?
C63 C64 C65 C66 -54.70(13) . . . . ?
O71 C71 C72 C73 58.55(11) . . . . ?
O71 C71 C76 O76 57.99(10) . . . . ?
O71 C71 C76 C75 -62.94(10) . . . . ?
O71 C90 C89 O72 -74.67(10) . . . . ?
O72 C88 C87 O73 63.68(11) . . . . ?
O73 C86 C81 O74 54.86(10) . . . . ?
O73 C86 C81 C82 177.62(10) . . . . ?
O73 C86 C85 C84 -176.63(10) . . . . ?
O74 C80 C79 O75 -72.04(11) . . . . ?
O74 C81 C82 C83 61.78(11) . . . . ?
O74 C81 C86 C85 -67.68(11) . . . . ?
O75 C78 C77 O76 79.74(10) . . . . ?
O76 C76 C71 C72 179.16(10) . . . . ?
O76 C76 C75 C74 179.23(9) . . . . ?
C71 C72 C73 C74 58.45(11) . . . . ?
C71 C76 C75 C74 -57.28(11) . . . . ?
C72 C73 C74 C75 -55.89(11) . . . . ?
C73 C74 C75 C76 55.34(12) . . . . ?
C81 C82 C83 C84 58.35(12) . . . . ?
C81 C86 C85 C84 -54.85(11) . . . . ?
C82 C83 C84 C85 -55.77(12) . . . . ?
C83 C84 C85 C86 54.49(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.647

# start Validation Reply Form
_vrf_PLAT230_44_C1_red1_abs1     
;
PROBLEM: Hirshfeld Test Diff for    O15B     --N15      .        8.1 s.u.  
RESPONSE: The error arises due to a possible disorder of the -NO2 group, which we could not resolve
;
# end Validation Reply Form
