Axially chiral dimethylaminobenzimidazoles and their preliminary evaluation as acyl-transfer reagents.
Toman, Daniel; Nemec, Ivan; Kurka, Ondřej; Přibylka, Adam; Cankař, Petr; Organic & biomolecular chemistry 23 (2025) 2672–2682; doi:10.1039/d4ob02052a

data_7160367
_publ_section_title
;
 Axially chiral dimethylaminobenzimidazoles and their preliminary
 evaluation as acyl-transfer reagents.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2672
_journal_page_last               2682
_journal_paper_doi               10.1039/d4ob02052a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C23 H25 N4, Cl, H2 O'
_chemical_formula_sum            'C23 H27 Cl N4 O'
_chemical_formula_weight         410.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-12-02
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-12-02 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.13790(5)
_cell_length_b                   11.24899(6)
_cell_length_c                   18.30377(9)
_cell_measurement_reflns_used    46096
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      69.6590
_cell_measurement_theta_min      4.5930
_cell_volume                     2087.383(18)
_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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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    -79.00  -2.00   0.50    0.70    --  -43.75 111.00-120.00  154
  2  \w      4.00  35.00   0.50    0.70    --   45.32-111.00 145.00   62
  3  \w   -122.00 -97.00   0.50    2.50    --  -95.95-111.00 145.00   50
  4  \w    -87.00 -61.00   0.50    2.50    --  -95.95 111.00-120.00   52
  5  \w     56.00 102.00   0.50    2.50    --   97.51-111.00 145.00   92
  6  \w     90.00 152.00   0.50    2.50    --   97.51 111.00-120.00  124
  7  \w    -51.00 -12.00   0.50    0.70    --   -6.00 122.00  87.04   78
  8  \w    -50.00  -2.00   0.50    0.70    --  -10.00 110.00 -42.84   96
  9  \w    -55.00 -30.00   0.50    0.70    --   14.00 161.00 -90.89   50
 10  \w    -15.00  13.00   0.50    0.70    --   18.00 102.00-159.70   56
 11  \w     -9.00  16.00   0.50    0.70    --   26.00 101.00 -58.27   50
 12  \w     -4.00  21.00   0.50    0.70    --   30.00 100.00 129.07   50
 13  \w     -2.00  23.00   0.50    0.70    --   30.00  97.00-128.54   50
 14  \w     -4.00  21.00   0.50    0.70    --   30.00 100.00  19.03   50
 15  \w      0.00  25.00   0.50    0.70    --   30.00  96.00  89.05   50
 16  \w      2.00  27.00   0.50    0.70    --   34.00  95.00 130.77   50
 17  \w      2.00  27.00   0.50    0.70    --   34.00  96.00  44.31   50
 18  \w      2.00  27.00   0.50    0.70    --   34.00  97.00 -75.48   50
 19  \w      7.00  32.00   0.50    0.70    --   38.00  93.00-124.51   50
 20  \w    -35.00  -9.00   0.50    0.70    --  -38.00 -87.00-122.67   52
 21  \w     10.00  35.00   0.50    0.70    --   38.00  86.00 137.93   50
 22  \w    -34.00  -9.00   0.50    0.70    --  -38.00 -90.00 -92.06   50
 23  \w      8.00  33.00   0.50    0.70    --   38.00  92.00  73.19   50
 24  \w     13.00  38.00   0.50    0.70    --   42.00  88.00  14.51   50
 25  \w    -40.00 -14.00   0.50    0.70    --  -43.75 -89.00 127.40   52
 26  \w    -43.00 -17.00   0.50    0.70    --  -43.75 -87.00  15.24   52
 27  \w    -51.00 -26.00   0.50    0.70    --  -43.75 138.00 -90.00   50
 28  \w    -99.00 -57.00   0.50    0.70    --  -43.75 138.00 -90.00   84
 29  \w     43.00  69.00   0.50    0.70    --   45.32-111.00 145.00   52
 30  \w     16.00  41.00   0.50    0.70    --   46.00  91.00-129.32   50
 31  \w    -43.00 -17.00   0.50    0.70    --  -46.00 -87.00 -37.66   52
 32  \w     17.00  42.00   0.50    0.70    --   46.00  88.00 -72.75   50
 33  \w     16.00  41.00   0.50    0.70    --   46.00  92.00 144.62   50
 34  \w    -51.00 -25.00   0.50    0.70    --  -46.00 -70.00 -99.26   52
 35  \w     16.00  41.00   0.50    0.70    --   46.00  92.00-108.28   50
 36  \w     16.00  41.00   0.50    0.70    --   46.00  91.00  92.60   50
 37  \w    -41.00 -16.00   0.50    0.70    --  -46.00 -90.00 151.56   50
 38  \w     16.00  41.00   0.50    0.70    --   46.00  92.00 -48.64   50
 39  \w    -62.00 -27.00   0.50    0.70    --  -50.00 -77.00-109.99   70
 40  \w    -70.00 -27.00   0.50    0.70    --  -50.00 -71.00 -30.51   86
 41  \w     29.00  90.00   0.50    0.70    --   54.00  77.00 171.10  122
 42  \w    -54.00 -29.00   0.50    0.70    --  -54.00 -77.00 -54.19   50
 43  \w     30.00  66.00   0.50    0.70    --   54.00  77.00-145.39   72
 44  \w   -104.00 -78.00   0.50    0.70    --  -54.00 -77.00 -54.19   52
 45  \w    -59.00 -33.00   0.50    0.70    --  -54.00 -71.00 -22.19   52
 46  \w    -61.00 -35.00   0.50    0.70    --  -58.00 -73.00  87.55   52
 47  \w    -60.00 -34.00   0.50    0.70    --  -58.00 -72.00  93.15   52
 48  \w    -58.00 -33.00   0.50    0.70    --  -58.00 -76.00-176.04   50
 49  \w   -125.00 -96.00   0.50    0.70    --  -58.00 -76.00-176.04   58
 50  \w   -115.00 -75.00   0.50    0.70    --  -58.00 -76.00  74.73   80
 51  \w    -66.00 -33.00   0.50    0.70    --  -58.00 -76.00  74.73   66
 52  \w     35.00  61.00   0.50    0.70    --   58.00  75.00  56.52   52
 53  \w     95.00 120.00   0.50    0.70    --   58.00  75.00  56.52   50
 54  \w    -64.00 -34.00   0.50    0.70    --  -58.00 -75.00-134.36   60
 55  \w     38.00  64.00   0.50    0.70    --   62.00  77.00  88.07   52
 56  \w     90.00 116.00   0.50    0.70    --   62.00  77.00  88.07   52
 57  \w    -63.00 -38.00   0.50    0.70    --  -62.00 -72.00-124.85   50
 58  \w   -101.00 -37.00   0.50    0.70    --  -62.00 -76.00 -89.34  128
 59  \w    -64.00 -39.00   0.50    0.70    --  -62.00 -70.00-153.18   50
 60  \w     37.00  63.00   0.50    0.70    --   62.00  77.00-160.92   52
 61  \w     43.00  69.00   0.50    0.70    --   66.00  73.00  49.57   52
 62  \w     43.00  79.00   0.50    0.70    --   66.00  70.00  76.61   72
 63  \w     42.00  68.00   0.50    0.70    --   66.00  77.00-133.90   52
 64  \w     43.00  68.00   0.50    0.70    --   66.00  71.00  25.39   50
 65  \w    -80.00 -45.00   0.50    2.50    --  -70.00 -76.00 133.67   70
 66  \w     46.00  80.00   0.50    0.70    --   70.00  73.00 -19.51   68
 67  \w    112.00 137.00   0.50    0.70    --   70.00  75.00 -74.57   50
 68  \w     50.00  82.00   0.50    0.70    --   70.00  75.00 -74.57   64
 69  \w   -105.00 -77.00   0.50    2.50    --  -70.00 -72.00 -43.71   56
 70  \w    -84.00 -45.00   0.50    2.50    --  -70.00 -76.00 101.61   78
 71  \w    -73.00 -46.00   0.50    2.50    --  -70.00 -72.00 -43.71   54
 72  \w   -122.00 -47.00   0.50    2.50    --  -70.00 -73.00  60.97  150
 73  \w    -70.00 -45.00   0.50    2.50    --  -70.00 -77.00  88.97   50
 74  \w   -139.00 -91.00   0.50    2.50    --  -74.00 -77.00  43.68   96
 75  \w   -138.00 -49.00   0.50    2.50    --  -74.00 -77.00 -91.87  178
 76  \w   -101.00 -49.00   0.50    2.50    --  -74.00 -77.00-164.58  104
 77  \w    -89.00 -49.00   0.50    2.50    --  -74.00 -76.00 165.32   80
 78  \w    -85.00 -49.00   0.50    2.50    --  -74.00 -75.00-144.86   72
 79  \w    -84.00 -50.00   0.50    2.50    --  -74.00 -77.00  43.68   68
 80  \w    -80.00 -53.00   0.50    2.50    --  -78.00 -76.00   0.04   54
 81  \w    -82.00 -53.00   0.50    2.50    --  -78.00 -77.00 101.29   58
 82  \w    -82.00 -56.00   0.50    2.50    --  -78.00 -73.00 175.74   52
 83  \w    -83.00 -56.00   0.50    2.50    --  -78.00 -73.00  68.11   54
 84  \w    -79.00 -54.00   0.50    2.50    --  -78.00 -74.00  81.09   50
 85  \w    -95.00 -60.00   0.50    2.50    --  -82.00 -74.00 -70.20   70
 86  \w    -84.00 -58.00   0.50    2.50    --  -82.00 -74.00-113.63   52
 87  \w    -88.00 -57.00   0.50    2.50    --  -82.00 -77.00 -49.99   62
 88  \w    -88.00 -57.00   0.50    2.50    --  -82.00 -75.00  48.20   62
 89  \w   -146.00-120.00   0.50    2.50    --  -82.00 -75.00  48.20   52
 90  \w   -123.00 -57.00   0.50    2.50    --  -82.00 -77.00 -22.84  132
 91  \w    -83.00 -57.00   0.50    2.50    --  -82.00 -75.00 -13.95   52
 92  \w    -82.00 -57.00   0.50    2.50    --  -82.00 -77.00 123.89   50
 93  \w   -138.00-112.00   0.50    2.50    --  -82.00 -77.00 123.89   52
 94  \w    -91.00 -57.00   0.50    2.50    --  -82.00 -77.00 163.15   68
 95  \w   -124.00 -91.00   0.50    2.50    --  -82.00 -76.00 137.83   66
 96  \w    -83.00 -57.00   0.50    2.50    --  -82.00 -76.00 137.83   52
 97  \w    -92.00 -57.00   0.50    2.50    --  -82.00 -77.00  26.91   70
 98  \w   -153.00 -62.00   0.50    2.50    --  -86.00 -73.00 -82.24  182
 99  \w    -88.00 -62.00   0.50    2.50    --  -86.00 -73.00-120.11   52
100  \w   -103.00 -61.00   0.50    2.50    --  -86.00 -75.00 129.79   84
101  \w    -96.00 -63.00   0.50    2.50    --  -86.00 -74.00-140.43   66
102  \w   -154.00-115.00   0.50    2.50    --  -86.00 -74.00-140.43   78
103  \w    -88.00 -62.00   0.50    2.50    --  -86.00 -73.00 101.13   52
104  \w   -151.00 -93.00   0.50    2.50    --  -86.00 -73.00 101.13  116
105  \w   -101.00 -63.00   0.50    2.50    --  -86.00 -73.00   3.57   76
106  \w    -90.00 -65.00   0.50    2.50    --  -86.00 -75.00  92.73   50
107  \w    -95.00 -62.00   0.50    2.50    --  -86.00 -74.00 178.43   66
108  \w   -114.00 -66.00   0.50    2.50    --  -90.00 -72.00 163.61   96
109  \w    -96.00 -65.00   0.50    2.50    --  -90.00 -77.00-150.30   62
110  \w    -95.00 -65.00   0.50    2.50    --  -90.00 -75.00 -33.84   60
111  \w    120.00 153.00   0.50    2.50    --   90.00  75.00-141.40   66
112  \w     66.00  92.00   0.50    2.50    --   90.00  75.00-141.40   52
113  \w    -94.00 -69.00   0.50    2.50    --  -90.00 -72.00 -50.83   50
114  \w    -96.00 -70.00   0.50    2.50    --  -90.00 -63.00  58.33   52
115  \w    -93.00 -67.00   0.50    2.50    --  -90.00 -73.00-111.91   52
116  \w   -150.00-124.00   0.50    2.50    --  -90.00 -73.00-111.91   52
117  \w    -98.00 -72.00   0.50    2.50    --  -94.00 -67.00  -2.43   52
118  \w   -153.00-127.00   0.50    2.50    --  -94.00 -67.00  -2.43   52
119  \w   -123.00 -70.00   0.50    2.50    --  -94.00 -74.00  28.82  106
120  \w   -156.00-129.00   0.50    2.50    --  -94.00 -74.00  28.82   54
121  \w   -162.00 -74.00   0.50    2.50    --  -95.95 -68.00 150.00  176
122  \w   -121.00 -76.00   0.50    2.50    --  -95.95 -59.00 120.00   90
123  \w   -162.00 -77.00   0.50    2.50    --  -95.95 -68.00-180.00  170
124  \w    -82.00 -33.00   0.50    2.50    --  -95.95  96.00-120.00   98
125  \w    -72.00 -37.00   0.50    2.50    --  -95.95 117.00-180.00   70
126  \w   -110.00 -80.00   0.50    2.50    --  -95.95 117.00-180.00   60
127  \w   -105.00 -72.00   0.50    2.50    --  -95.95 -77.00  90.00   66
128  \w   -157.00-115.00   0.50    2.50    --  -95.95 -77.00  90.00   84
129  \w    -79.00 -29.00   0.50    2.50    --  -95.95  68.00-120.00  100
130  \w   -125.00 -74.00   0.50    2.50    --  -95.95 -77.00-150.00  102
131  \w   -164.00-128.00   0.50    2.50    --  -95.95 -77.00-150.00   72
132  \w   -143.00-114.00   0.50    2.50    --  -95.95 -59.00  60.00   58
133  \w    -50.00 -25.00   0.50    2.50    --  -95.95  96.00  60.00   50
134  \w   -104.00 -64.00   0.50    2.50    --  -95.95  96.00  60.00   80
135  \w    -69.00 -43.00   0.50    2.50    --  -95.95  59.00  60.00   52
136  \w   -164.00 -71.00   0.50    2.50    --  -95.95 -77.00  60.00  186
137  \w   -161.00 -92.00   0.50    2.50    --  -95.95 -33.00-150.00  138
138  \w    -97.00 -72.00   0.50    2.50    --  -95.95 -75.00-116.56   50
139  \w   -163.00-138.00   0.50    2.50    --  -95.95 -75.00-116.56   50
140  \w    -99.00 -73.00   0.50    2.50    --  -95.95 -77.00   0.00   52
141  \w    -66.00 -40.00   0.50    2.50    --  -95.95 117.00 -90.00   52
142  \w   -163.00-116.00   0.50    2.50    --  -95.95 -77.00   0.00   94
143  \w   -108.00 -81.00   0.50    2.50    --  -95.95 117.00 -90.00   54
144  \w   -164.00 -72.00   0.50    2.50    --  -95.95 -77.00 120.00  184
145  \w    -96.00 -71.00   0.50    2.50    --  -95.95 -77.00 -60.00   50
146  \w   -148.00-122.00   0.50    2.50    --  -95.95 -77.00 -60.00   52
147  \w     40.00  82.00   0.50    2.50    --   97.51-117.00 -30.00   84
148  \w     34.00  83.00   0.50    2.50    --   97.51 -68.00 120.00   98
149  \w     73.00 157.00   0.50    2.50    --   97.51  77.00 -60.00  168
150  \w     95.00 121.00   0.50    2.50    --   97.51 -86.00  90.00   52
151  \w     32.00  78.00   0.50    2.50    --   97.51 -86.00  90.00   92
152  \w     32.00  57.00   0.50    2.50    --   97.51 -50.00 -30.00   50
153  \w     36.00  96.00   0.50    2.50    --   97.51 -77.00 -30.00  120
154  \w     73.00 130.00   0.50    2.50    --   97.51  77.00-120.00  114
155  \w    125.00 156.00   0.50    2.50    --   97.51  77.00-150.00   62
156  \w     73.00 106.00   0.50    2.50    --   97.51  77.00-150.00   66
157  \w     77.00 137.00   0.50    2.50    --   97.51  68.00  60.00  120
158  \w     75.00 105.00   0.50    2.50    --   97.51  68.00 -60.00   60
159  \w     33.00 107.00   0.50    2.50    --   97.51-117.00  90.00  148
160  \w     76.00 157.00   0.50    2.50    --   97.51  77.00 -30.00  162
161  \w    113.00 138.00   0.50    2.50    --   97.51  68.00   0.00   50
162  \w     77.00 106.00   0.50    2.50    --   97.51  68.00   0.00   58
163  \w     31.00  67.00   0.50    2.50    --   97.51 -59.00 150.00   72
164  \w    112.00 153.00   0.50    2.50    --   97.51  77.00 -90.00   82
165  \w     73.00  98.00   0.50    2.50    --   97.51  77.00 -90.00   50
166  \w     67.00 106.00   0.50    2.50    --   97.51-117.00   0.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371991000
_diffrn_orient_matrix_UB_12      0.0202507000
_diffrn_orient_matrix_UB_13      0.0806331000
_diffrn_orient_matrix_UB_21      -0.1439140000
_diffrn_orient_matrix_UB_22      0.0339075000
_diffrn_orient_matrix_UB_23      0.0171591000
_diffrn_orient_matrix_UB_31      -0.0314123000
_diffrn_orient_matrix_UB_32      -0.1311801000
_diffrn_orient_matrix_UB_33      0.0169213000
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.784
_diffrn_reflns_theta_min         4.614
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0352P)^2^+0.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3868
_reflns_number_total             3931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob02052a2.cif
_cod_data_source_block           Ra5fHCl
_cod_depositor_comments
'Adding full bibliography for 7160364--7160367.cif.'
_cod_original_cell_volume        2087.382(18)
_cod_database_code               7160367
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Cl Br'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.984(13)
 0.016(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O1(H1D,H1E)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              92242
_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 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.897