Supramolecular axial chirality in [N-I-N]<sup>+</sup>-type halogen bonded dimers.
An, Shuguo; Hao, Aiyou; Xing, Pengyao; Chemical science 14 (2023) 10194–10202; doi:10.1039/d3sc03170e

data_1569744
_publ_section_title
;
 Supramolecular axial chirality in [N-I-N]<sup>+</sup>-type halogen bonded
 dimers.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10194
_journal_page_last               10202
_journal_paper_doi               10.1039/d3sc03170e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '1.333(C48 H54 Ag1.5 N6 O9), 2(B F4)'
_chemical_formula_sum            'C64 H72 Ag2 B2 F8 N8 O12'
_chemical_formula_weight         1534.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2ft6t9
_audit_creation_date             2023-04-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-04-24 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.983(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.3671(11)
_cell_length_b                   7.1383(2)
_cell_length_c                   28.5374(6)
_cell_measurement_reflns_used    17521
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.3110
_cell_measurement_theta_min      2.7530
_cell_volume                     7116.2(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     34.00  61.00   1.00    0.10    --   48.45  57.00 -30.00   27
  2  \w     34.00  63.00   1.00    0.10    --   48.45  57.00 -90.00   29
  3  \w     27.00  52.00   1.00    0.10    --   48.45  77.00-150.00   25
  4  \w     35.00  64.00   1.00    0.10    --   48.45  57.00-120.00   29
  5  \w     59.00 121.00   1.00    0.10    --   48.45   8.00-175.00   62
  6  \w     39.00  65.00   1.00    0.10    --   48.45  38.00-150.00   26
  7  \w     35.00  60.00   1.00    0.10    --  106.49 -77.00   0.00   25
  8  \w     41.00  66.00   1.00    0.10    --  106.49 -57.00   0.00   25
  9  \w     35.00 103.00   1.00    0.10    --  106.49 -77.00  90.00   68
 10  \w     34.00  66.00   1.00    0.10    --  106.49 -57.00  90.00   32
 11  \w     76.00 103.00   1.00    0.10    --  106.49 -77.00   0.00   27
 12  \w     36.00  64.00   1.00    0.10    --  106.49 -57.00-180.00   28
 13  \w     81.00 106.00   1.00    0.10    --  106.49 -99.00-180.00   25
 14  \w     37.00  96.00   1.00    0.10    --   48.45-125.00-120.00   59
 15  \w     81.00 107.00   1.00    0.10    --  106.49-125.00 -30.00   26
 16  \w     83.00 111.00   1.00    0.10    --  106.49-125.00   0.00   28
 17  \w     35.00  65.00   1.00    0.10    --  106.49-125.00   0.00   30
 18  \w     42.00  68.00   1.00    0.10    --  106.49-125.00 -30.00   26
 19  \w     54.00 103.00   1.00    0.10    --  106.49-125.00 -60.00   49
 20  \w     34.00  77.00   1.00    0.10    --  106.49 -99.00-180.00   43
 21  \w    135.00 167.00   1.00    0.10    --  106.49   8.00-175.00   32
 22  \w    106.00 161.00   1.00    0.10    --  106.49  77.00-150.00   55
 23  \w     87.00 162.00   1.00    0.10    --  106.49  77.00-120.00   75
 24  \w     94.00 145.00   1.00    0.10    --  106.49  38.00-150.00   51
 25  \w    123.00 149.00   1.00    0.10    --  106.49  19.00 -60.00   26
 26  \w     88.00 119.00   1.00    0.10    --  106.49   8.00-175.00   31
 27  \w    109.00 177.00   1.00    0.10    --  106.49  57.00 -60.00   68
 28  \w     92.00 178.00   1.00    0.10    --  106.49  77.00 -30.00   86
 29  \w     94.00 178.00   1.00    0.10    --  106.49  57.00  30.00   84
 30  \w    140.00 178.00   1.00    0.10    --  106.49 125.00   0.00   38
 31  \w     99.00 124.00   1.00    0.10    --  106.49 125.00   0.00   25
 32  \w    -22.00  26.00   1.00    0.10    --   48.45 -19.00-150.00   48
 33  \w    -24.00   1.00   1.00    0.10    --   48.45  -8.00   9.00   25
 34  \w    -25.00   7.00   1.00    0.10    --  -48.45   8.00-175.00   32
 35  \w    -59.00 -33.00   1.00    0.10    --  -48.45 -57.00 -60.00   26
 36  \w    -87.00 -61.00   1.00    0.10    --  -48.45 -77.00 -60.00   26
 37  \w    -63.00 -26.00   1.00    0.10    --  -48.45 -77.00 -90.00   37
 38  \w    -53.00 -26.00   1.00    0.10    --  -48.45 -77.00 -60.00   27
 39  \w   -100.00 -73.00   1.00    0.10    --  -48.45 -77.00-150.00   27
 40  \w    -80.00 -37.00   1.00    0.10    --  -48.45 -19.00 -90.00   43
 41  \w    -63.00 -38.00   1.00    0.10    --  -48.45 -38.00 -60.00   25
 42  \w   -120.00 -32.00   1.00    0.10    --  -48.45  -8.00   9.00   88
 43  \w   -137.00-111.00   1.00    0.10    --  -86.25  -8.00   9.00   26
 44  \w   -149.00-123.00   1.00    0.10    --  -86.25 -77.00   0.00   26
 45  \w   -141.00-115.00   1.00    0.10    --  -86.25 -77.00 -30.00   26
 46  \w    -89.00 -63.00   1.00    0.10    --  -86.25 -77.00 -30.00   26
 47  \w    -89.00 -63.00   1.00    0.10    --  -86.25 -77.00 -86.48   26
 48  \w    -88.00 -63.00   1.00    0.10    --  -86.25 -77.00-120.00   25
 49  \w    -89.00 -63.00   1.00    0.10    --  -86.25 -77.00-150.00   26
 50  \w    -89.00 -63.00   1.00    0.10    --  -86.25 -77.00-180.00   26
 51  \w   -158.00-119.00   1.00    0.10    --  -86.25 -77.00-150.00   39
 52  \w   -140.00-114.00   1.00    0.10    --  -86.25 -77.00-120.00   26
 53  \w   -134.00-109.00   1.00    0.10    --  -86.25 -75.00 -81.07   25
 54  \w    -91.00 -64.00   1.00    0.10    --  -86.25 -75.00 -81.07   27
 55  \w    -88.00 -63.00   1.00    0.10    --  -86.25 -77.00 -90.00   25
 56  \w    -89.00 -64.00   1.00    0.10    --  -86.25 -75.00 -98.32   25
 57  \w    -90.00 -65.00   1.00    0.10    --  -86.25 -74.00 -75.28   25
 58  \w    -88.00 -63.00   1.00    0.10    --  -86.25 -77.00   0.00   25
 59  \w    -99.00 -63.00   1.00    0.10    --  -86.25 -77.00 -60.00   36
 60  \w    -93.00 -66.00   1.00    0.10    --  -86.25 -73.00 -21.87   27
 61  \w    -96.00 -68.00   1.00    0.10    --  -86.25 -70.00 -29.71   28
 62  \w   -129.00 -66.00   1.00    0.10    --  -86.25 -70.00 -48.59   63
 63  \w   -154.00-128.00   1.00    0.10    --  -86.25 -74.00 -70.88   26
 64  \w   -123.00 -97.00   1.00    0.10    --  -86.25 -74.00 -70.88   26
 65  \w    -91.00 -66.00   1.00    0.10    --  -86.25 -70.00 -79.38   25
 66  \w    -92.00 -67.00   1.00    0.10    --  -86.25 -69.00 -25.18   25
 67  \w   -102.00 -66.00   1.00    0.10    --  -86.25 -70.00 -15.52   36
 68  \w    -98.00 -67.00   1.00    0.10    --  -86.25 -67.00 -58.52   31
 69  \w    -91.00 -65.00   1.00    0.10    --  -86.25 -73.00-144.05   26
 70  \w    -94.00 -68.00   1.00    0.10    --  -86.25 -68.00-142.31   26
 71  \w    -94.00 -67.00   1.00    0.10    --  -86.25 -69.00-145.97   27
 72  \w    -93.00 -67.00   1.00    0.10    --  -86.25 -69.00-157.00   26
 73  \w    -98.00 -68.00   1.00    0.10    --  -86.25 -66.00-123.21   30
 74  \w    -96.00 -69.00   1.00    0.10    --  -86.25 -66.00-127.36   27
 75  \w   -118.00 -68.00   1.00    0.10    --  -86.25 -66.00 -63.92   50
 76  \w   -145.00-119.00   1.00    0.10    --  -86.25 -67.00 -58.52   26
 77  \w   -104.00 -67.00   1.00    0.10    --  -86.25 -67.00 -23.50   37
 78  \w   -100.00 -75.00   1.00    0.10    --  -48.45  -8.00   9.00   25
 79  \w    -94.00 -68.00   1.00    0.10    --  -86.25 -66.00-117.75   26
 80  \w    -93.00 -67.00   1.00    0.10    --  -86.25 -67.00-130.68   26
 81  \w     48.00 111.00   1.00    0.10    --   48.45-152.00  87.00   63
 82  \w    -21.00   4.00   1.00    0.10    --   14.00 102.00  13.63   25
 83  \w    -21.00   5.00   1.00    0.10    --   14.00 103.00 176.70   26
 84  \w      3.00  29.00   1.00    0.10    --   34.00  95.00  95.62   26
 85  \w      1.00  26.00   1.00    0.10    --   34.00  98.00 169.34   25
 86  \w      3.00  28.00   1.00    0.10    --   34.00  94.00  24.86   25
 87  \w    -50.00  19.00   1.00    0.10    --  -48.45  57.00 -30.00   69
 88  \w    -51.00 -26.00   1.00    0.10    --  -48.45 -77.00  90.00   25
 89  \w    -58.00 -32.00   1.00    0.10    --  -48.45 -77.00  60.00   26
 90  \w    -20.00  20.00   1.00    0.10    --  -48.45  19.00 120.00   40
 91  \w     27.00  55.00   1.00    0.10    --   48.45  77.00 150.00   28
 92  \w    -61.00 -35.00   1.00    0.10    --  -58.00 -76.00-174.39   26
 93  \w   -124.00 -97.00   1.00    0.10    --  -58.00 -76.00-174.39   27
 94  \w     35.00  60.00   1.00    0.10    --   58.00  77.00 -46.61   25
 95  \w     35.00  61.00   1.00    0.10    --   58.00  77.00   4.95   26
 96  \w     36.00  62.00   1.00    0.10    --   58.00  76.00 -25.54   26
 97  \w     35.00  61.00   1.00    0.10    --   58.00  77.00-103.36   26
 98  \w     35.00  61.00   1.00    0.10    --   58.00  77.00 -69.91   26
 99  \w     35.00  61.00   1.00    0.10    --   58.00  77.00 -83.24   26
100  \w     92.00 117.00   1.00    0.10    --   58.00  77.00 -46.61   25
101  \w    104.00 130.00   1.00    0.10    --   58.00  77.00 -14.53   26
102  \w     35.00  61.00   1.00    0.10    --   58.00  77.00 -14.53   26
103  \w     41.00  67.00   1.00    0.10    --   62.00  72.00 -96.00   26
104  \w     40.00  66.00   1.00    0.10    --   62.00  75.00-136.61   26
105  \w     41.00  67.00   1.00    0.10    --   62.00  74.00  28.82   26
106  \w     39.00  65.00   1.00    0.10    --   62.00  77.00   9.41   26
107  \w    -71.00 -45.00   1.00    0.10    --  -66.00 -72.00 -18.04   26
108  \w    -71.00 -46.00   1.00    0.10    --  -66.00 -69.00 174.12   25
109  \w    -73.00 -47.00   1.00    0.10    --  -66.00 -67.00 -73.24   26
110  \w    -72.00 -46.00   1.00    0.10    --  -66.00 -69.00 -55.16   26
111  \w    -74.00 -48.00   1.00    0.10    --  -66.00 -66.00 -98.09   26
112  \w    -74.00 -48.00   1.00    0.10    --  -66.00 -67.00-151.86   26
113  \w    -75.00 -49.00   1.00    0.10    --  -66.00 -66.00 -86.02   26
114  \w    -72.00 -46.00   1.00    0.10    --  -66.00 -69.00-171.37   26
115  \w    -71.00 -45.00   1.00    0.10    --  -66.00 -74.00-101.23   26
116  \w    -74.00 -48.00   1.00    0.10    --  -66.00 -66.00-134.83   26
117  \w     43.00  68.00   1.00    0.10    --   66.00  77.00-159.30   25
118  \w     43.00  69.00   1.00    0.10    --   66.00  77.00  53.06   26
119  \w     47.00  73.00   1.00    0.10    --   70.00  77.00  79.44   26
120  \w     48.00  74.00   1.00    0.10    --   70.00  75.00  36.69   26
121  \w    -75.00 -50.00   1.00    0.10    --  -70.00 -69.00 -29.39   25
122  \w    -79.00 -53.00   1.00    0.10    --  -74.00 -73.00 158.64   26
123  \w    -78.00 -52.00   1.00    0.10    --  -74.00 -74.00 143.44   26
124  \w    -78.00 -53.00   1.00    0.10    --  -74.00 -73.00 146.56   25
125  \w    -80.00 -55.00   1.00    0.10    --  -74.00 -67.00 -20.25   25
126  \w   -144.00-118.00   1.00    0.10    --  -74.00 -76.00  43.03   26
127  \w    -77.00 -51.00   1.00    0.10    --  -74.00 -76.00 122.76   26
128  \w    -76.00 -51.00   1.00    0.10    --  -74.00 -76.00  43.03   25
129  \w    -80.00 -54.00   1.00    0.10    --  -74.00 -71.00 173.35   26
130  \w    -80.00 -55.00   1.00    0.10    --  -78.00 -76.00 110.78   25
131  \w    -82.00 -56.00   1.00    0.10    --  -78.00 -75.00 138.62   26
132  \w    -82.00 -56.00   1.00    0.10    --  -78.00 -74.00  28.15   26
133  \w    -82.00 -57.00   1.00    0.10    --  -78.00 -73.00  19.44   25
134  \w    -84.00 -58.00   1.00    0.10    --  -78.00 -71.00 172.46   26
135  \w    -86.00 -61.00   1.00    0.10    --  -82.00 -73.00   9.23   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143295000
_diffrn_orient_matrix_UB_12      0.0042264000
_diffrn_orient_matrix_UB_13      -0.0482699000
_diffrn_orient_matrix_UB_21      -0.0412503000
_diffrn_orient_matrix_UB_22      -0.0302698000
_diffrn_orient_matrix_UB_23      -0.0255233000
_diffrn_orient_matrix_UB_31      -0.0061367000
_diffrn_orient_matrix_UB_32      0.2136070000
_diffrn_orient_matrix_UB_33      -0.0026893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            101785
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.906
_diffrn_reflns_theta_min         2.760
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.132
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 2449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         13750
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                7763
_reflns_number_total             13750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03170e2.cif
_cod_data_source_block           220412ea3_auto
_cod_depositor_comments          'Adding full bibliography for 1569744.cif.'
_cod_database_code               1569744
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CNOBFAg
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.861
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B11-F2 = B11-F4 = B11-F3 = B11-F5
 1.4 with sigma of 0.02
 C60-C46
 1.5 with sigma of 0.02
 C13-C2 = C13-C11 = C13-C12
 1.5 with sigma of 0.2
 O2-C45
 1.5 with sigma of 0.2
 C59-C44 = C59-C42 = C59-C43
 1.5 with sigma of 0.2
 C59-C44 = C59-H59 = C59-C42 = C59-C43
 1.5 with sigma of 0.1
 F4-B11 \\sim F5-B11
 with sigma of 0.02
 F2-B11 \\sim F4-B11
 with sigma of 0.02
 F2-B11 \\sim F3-B11
 with sigma of 0.02
 C60-C57 \\sim C60-C58 \\sim C60-C46
 with sigma of 0.02
 C13-C12 \\sim C13-C11
 with sigma of 0.02
 C13-C11 \\sim C2-C13
 with sigma of 0.02
 C59-C43 \\sim C59-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C46 \\sim C60 \\sim C58: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C2 \\sim C13 \\sim C12: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(B01Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C46, C57, C60, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C46, C60, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12, C13, C2, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C42, C59, C43, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Ternary CH refined with riding coordinates:
 C11(H11), C19(H19), C57(H57), C18(H18), C60(H60), C13(H13), C44(H44), C59(H59)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), N009(H009), N00B(H00B), C24(H24), C28(H28), C48(H48), C6(H6), C3(H3),
 C49(H49), C7(H7), C27(H27), C47(H47), C53(H53), C31(H31), N016(H016),
 N01B(H01B), C38(H38), C30(H30), C1(H1), C35(H35), C40(H40), C34(H34), C52(H52),
  C55(H55), C65(H65), C33(H33), C36(H36), C29(H29)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C62(H62A,H62B,H62C), C20(H20A,H20B,H20C), C16(H16A,H16B,
 H16C), C14(H14A,H14B,H14C), C46(H46A,H46B,H46C), C58(H58A,H58B,H58C), C2(H2A,
 H2B,H2C), C12(H12A,H12B,H12C), C63(H63A,H63B,H63C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_shelx_res_checksum              5925
_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 3.169
_oxdiff_exptl_absorpt_empirical_full_min 0.286