Metathesis chemistry of inorganic cumulenes driven by B-O bond formation.
Tang, Jianqin; Hu, Chenyang; Crumpton, Agamemnon E.; Griffin, Liam P.; Goicoechea, Jose M.; Aldridge, Simon; Chemical science 16 (2025) 2231–2237; doi:10.1039/d4sc07487d

data_1573565
_publ_section_title
;
 Metathesis chemistry of inorganic cumulenes driven by B-O bond formation.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              2231
_journal_page_last               2237
_journal_paper_doi               10.1039/d4sc07487d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C33 H42 B N3'
_chemical_formula_sum            'C33 H42 B N3'
_chemical_formula_weight         491.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-15 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.70980(10)
_cell_length_b                   16.9985(2)
_cell_length_c                   17.7195(2)
_cell_measurement_reflns_used    62651
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2790
_cell_measurement_theta_min      2.5580
_cell_volume                     2918.06(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_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    -25.00   0.00   0.50    1.15    --   -6.75 100.00 120.00   50
  2  \w     19.00  44.00   0.50    1.15    --   56.89-100.00  15.00   50
  3  \w     32.00  57.00   0.50    1.15    --   69.68-100.00  15.00   50
  4  \w     43.00  70.00   0.50    4.62    --   84.12-100.00  15.00   54
  5  \w     12.00  37.00   0.50    1.15    --   56.89 -30.00 -30.00   50
  6  \w     53.00 110.00   0.50    1.15    --   56.89  30.00   0.00  114
  7  \w     19.00  89.00   0.50    1.15    --   56.89-125.00 150.00  140
  8  \w     35.00  80.00   0.50    1.15    --   69.68 -95.00  30.00   90
  9  \w     32.00  58.00   0.50    1.15    --   69.68 -95.00-120.00   52
 10  \w     77.00 113.00   0.50    1.15    --   69.68  61.00  30.00   72
 11  \w     75.00 107.00   0.50    1.15    --   69.68  77.00 120.00   64
 12  \w     73.00 113.00   0.50    1.15    --   69.68  61.00 -90.00   80
 13  \w     20.00  46.00   0.50    1.15    --   69.68 -45.00  30.00   52
 14  \w     95.00 135.00   0.50    4.62    --   84.12  15.00   0.00   80
 15  \w    110.00 135.00   0.50    4.62    --   84.12  45.00  90.00   50
 16  \w     98.00 129.00   0.50    4.62    --   84.12  45.00 -90.00   62
 17  \w    106.00 132.00   0.50    4.62    --   84.12  30.00  60.00   52
 18  \w    103.00 128.00   0.50    4.62    --   84.12  45.00-180.00   50
 19  \w     40.00  95.00   0.50    4.62    --   84.12 -95.00-150.00  110
 20  \w     41.00  72.00   0.50    4.62    --   84.12 -61.00  60.00   62
 21  \w     96.00 124.00   0.50    4.62    --   84.12  45.00 -30.00   56
 22  \w     54.00  97.00   0.50    4.62    --   84.12 -95.00  30.00   86
 23  \w    104.00 129.00   0.50    4.62    --   84.12 178.00-120.00   50
 24  \w     44.00  88.00   0.50    4.62    --   84.12 -77.00  60.00   88
 25  \w     97.00 129.00   0.50    4.62    --   84.12  45.00 150.00   64
 26  \w     65.00  94.00   0.50    4.62    --   84.12 -95.00 120.00   58
 27  \w     49.00  78.00   0.50    4.62    --   84.12 178.00-120.00   58
 28  \w     44.00  70.00   0.50    4.62    --   84.12 -77.00-180.00   52
 29  \w     43.00  85.00   0.50    4.62    --   84.12   0.00 150.00   84
 30  \w     56.00  81.00   0.50    4.62    --   84.12  15.00   0.00   50
 31  \w     90.00 134.00   0.50    4.62    --   84.12  45.00  30.00   88
 32  \w     42.00  75.00   0.50    4.62    --   84.12   0.00-150.00   66
 33  \w     62.00  87.00   0.50    4.62    --   84.12 -77.00   0.00   50
 34  \w     45.00  70.00   0.50    4.62    --   84.12 -61.00 -60.00   50
 35  \w     66.00 100.00   0.50    4.62    --   84.12 -95.00  60.00   68
 36  \w     43.00  68.00   0.50    4.62    --   84.12 -61.00  90.00   50
 37  \w     42.00  67.00   0.50    4.62    --   84.12 -61.00  30.00   50
 38  \w    103.00 128.00   0.50    4.62    --   84.12   0.00-150.00   50
 39  \w     43.00  68.00   0.50    4.62    --   84.12 -77.00 120.00   50
 40  \w     93.00 131.00   0.50    4.62    --   84.12  45.00 -60.00   76
 41  \w     49.00  98.00   0.50    4.62    --   84.12 -95.00 -60.00   98
 42  \w     54.00  80.00   0.50    4.62    --   84.12-111.00 -90.00   52
 43  \w     80.00 120.00   0.50    4.62    --   84.12  30.00  90.00   80
 44  \w      7.00  34.00   0.50    1.15    --   -6.75  45.00   0.00   54
 45  \w    -29.00  -3.00   0.50    1.15    --   -6.75 -80.00   3.35   52
 46  \w     -4.00  21.00   0.50    1.15    --   14.00 100.00 110.88   50
 47  \w     -4.00  21.50   0.50    1.15    --   14.00 100.00-106.13   51
 48  \w      1.00  26.00   0.50    1.15    --   18.00  98.00  76.02   50
 49  \w      7.00  32.00   0.50    1.15    --   22.00  94.00 -32.28   50
 50  \w     16.00  41.00   0.50    1.15    --   26.00  87.00 -27.48   50
 51  \w     16.00  41.00   0.50    1.15    --   26.00  87.00 164.01   50
 52  \w     13.00  38.00   0.50    1.15    --   26.00  92.00  39.08   50
 53  \w     14.00  40.00   0.50    1.15    --   26.00  92.00-138.98   52
 54  \w     28.00  53.00   0.50    1.15    --   30.00  75.00 -56.57   50
 55  \w     27.00  52.00   0.50    1.15    --   30.00  77.00 131.52   50
 56  \w     32.00  57.00   0.50    1.15    --   34.00  75.00 172.61   50
 57  \w     32.00  57.00   0.50    1.15    --   34.00  75.00  16.83   50
 58  \w     31.00  56.00   0.50    1.15    --   34.00  77.00 -12.32   50
 59  \w     38.00  63.00   0.50    1.15    --   38.00  72.00  34.70   50
 60  \w     35.00  60.00   0.50    1.15    --   38.00  77.00-162.46   50
 61  \w     35.00  60.00   0.50    1.15    --   38.00  76.00  80.30   50
 62  \w     39.00  64.00   0.50    1.15    --   42.00  77.00 -40.75   50
 63  \w     40.00  65.00   0.50    1.15    --   42.00  74.00-121.12   50
 64  \w     40.00  65.00   0.50    1.15    --   42.00  75.00  48.45   50
 65  \w     40.00  65.00   0.50    1.15    --   42.00  75.00  -6.90   50
 66  \w     40.00  65.00   0.50    1.15    --   42.00  75.00 126.09   50
 67  \w     40.00  65.00   0.50    1.15    --   42.00  75.00 100.03   50
 68  \w     44.00  69.00   0.50    1.15    --   46.00  74.00  75.99   50
 69  \w     43.00  68.00   0.50    1.15    --   46.00  77.00 -97.47   50
 70  \w     43.00  68.00   0.50    1.15    --   46.00  77.00-128.52   50
 71  \w     44.00  69.00   0.50    1.15    --   46.00  74.00-103.80   50
 72  \w     43.00  68.00   0.50    1.15    --   46.00  76.00  23.96   50
 73  \w     48.00  73.00   0.50    1.15    --   50.00  74.00  85.45   50
 74  \w     48.00  73.00   0.50    1.15    --   50.00  74.00 174.20   50
 75  \w     47.00  72.00   0.50    1.15    --   50.00  77.00 152.93   50
 76  \w     49.00  74.00   0.50    1.15    --   50.00  73.00 107.92   50
 77  \w     47.00  72.00   0.50    1.15    --   50.00  77.00 -86.97   50
 78  \w     47.00  72.00   0.50    1.15    --   50.00  76.00-170.44   50
 79  \w     48.00  73.00   0.50    1.15    --   50.00  74.00 136.59   50
 80  \w     54.00  79.00   0.50    1.15    --   54.00  71.00  48.64   50
 81  \w     51.00  76.00   0.50    1.15    --   54.00  77.00-123.44   50
 82  \w     54.00  79.00   0.50    1.15    --   54.00  72.00  27.62   50
 83  \w     51.00  76.00   0.50    1.15    --   54.00  77.00 -79.68   50
 84  \w     54.00  79.00   0.50    1.15    --   54.00  72.00 -36.06   50
 85  \w     52.00  77.00   0.50    1.15    --   54.00  74.00-104.06   50
 86  \w     53.00  78.00   0.50    1.15    --   54.00  73.00 -19.55   50
 87  \w     19.00  62.00   0.50    1.15    --   56.89   0.00 -30.00   86
 88  \w      9.00  37.00   0.50    1.15    --   56.89 -30.00-120.00   56
 89  \w     12.00  37.00   0.50    1.15    --   56.89 -30.00  90.00   50
 90  \w     73.00 101.00   0.50    1.15    --   56.89   0.00 -30.00   56
 91  \w      8.00  34.00   0.50    1.15    --   56.89 -30.00   0.00   52
 92  \w      4.00  34.00   0.50    1.15    --   56.89 -30.00 150.00   60
 93  \w      4.00  31.00   0.50    1.15    --   56.89 -30.00 -60.00   54
 94  \w     13.00  52.00   0.50    1.15    --   56.89 -45.00-150.00   78
 95  \w     59.00  84.00   0.50    1.15    --   58.00  70.00  19.01   50
 96  \w     58.00  83.00   0.50    1.15    --   58.00  72.00 114.59   50
 97  \w     58.00  83.00   0.50    1.15    --   58.00  72.00-159.04   50
 98  \w     58.00  83.00   0.50    1.15    --   58.00  71.00 -51.60   50
 99  \w     56.00  81.00   0.50    1.15    --   58.00  74.00 -11.46   50
100  \w     61.00  86.00   0.50    1.15    --   62.00  73.00-108.49   50
101  \w     65.00  90.00   0.50    1.15    --   66.00  73.00-130.67   50
102  \w     65.00 106.00   0.50    1.15    --   66.00  73.00 169.13   82
103  \w     64.00 100.00   0.50    1.15    --   66.00  74.00  52.56   72
104  \w     63.00  88.00   0.50    1.15    --   66.00  77.00 152.83   50
105  \w     66.00  91.00   0.50    1.15    --   66.00  71.00   4.98   50
106  \w     64.00  89.00   0.50    1.15    --   66.00  75.00  82.11   50
107  \w     64.00  89.00   0.50    1.15    --   66.00  74.00-145.37   50
108  \w     64.00  89.00   0.50    1.15    --   66.00  74.00-101.05   50
109  \w     65.00  90.00   0.50    1.15    --   66.00  73.00 121.24   50
110  \w     64.00  89.00   0.50    1.15    --   66.00  74.00 126.29   50
111  \w     65.00  90.00   0.50    1.15    --   66.00  73.00-163.41   50
112  \w     66.00  91.00   0.50    1.15    --   66.00  72.00 -34.44   50
113  \w     64.00  89.00   0.50    1.15    --   66.00  74.00  -6.75   50
114  \w     66.00  91.00   0.50    1.15    --   69.68  77.00  60.00   50
115  \w     19.00  49.00   0.50    1.15    --   69.68 -45.00 -90.00   60
116  \w     66.00  91.00   0.50    1.15    --   69.68  77.00  30.00   50
117  \w     66.00  91.00   0.50    1.15    --   69.68  77.00 -60.00   50
118  \w     66.00  91.00   0.50    1.15    --   69.68  77.00 -90.00   50
119  \w     34.00  84.00   0.50    1.15    --   69.68 -95.00-180.00  100
120  \w     57.00  97.00   0.50    1.15    --   69.68-125.00 -30.00   80
121  \w     66.00  91.00   0.50    1.15    --   69.68  77.00 -30.00   50
122  \w     19.00  44.00   0.50    1.15    --   69.68 -45.00-180.00   50
123  \w     19.00  44.00   0.50    1.15    --   69.68 -45.00 120.00   50
124  \w     69.00  94.00   0.50    1.15    --   70.00  73.00-106.64   50
125  \w     72.00 101.00   0.50    1.15    --   74.00  74.00-105.47   58
126  \w     74.00 107.00   0.50    1.15    --   74.00  72.00 102.02   66
127  \w     77.00 105.00   0.50    4.62    --   78.00  73.00-168.67   56
128  \w     75.00 119.00   0.50    4.62    --   78.00  76.00  57.62   88
129  \w     82.00 107.00   0.50    4.62    --   82.00  72.00   4.07   50
130  \w     80.00 124.00   0.50    4.62    --   82.00  75.00  98.70   88
131  \w     79.00 122.00   0.50    4.62    --   82.00  77.00 117.92   86
132  \w     58.00 100.00   0.50    4.62    --   84.12 178.00  30.00   84
133  \w     40.00  95.00   0.50    4.62    --   84.12 -95.00-120.00  110
134  \w     56.00 107.00   0.50    4.62    --   84.12 178.00  90.00  102
135  \w    103.00 128.00   0.50    4.62    --   84.12   0.00 120.00   50
136  \w     43.00  68.00   0.50    4.62    --   84.12   0.00 120.00   50
137  \w     40.00  89.00   0.50    4.62    --   84.12 -95.00-180.00   98
138  \w     89.00 114.00   0.50    4.62    --   84.12  45.00 -60.00   50
139  \w     70.00 108.00   0.50    4.62    --   84.12-111.00   0.00   76
140  \w     38.00  64.00   0.50    4.62    --   84.12-111.00   0.00   52
141  \w     89.00 114.00   0.50    4.62    --   84.12  45.00 -90.00   50
142  \w     66.00 105.00   0.50    4.62    --   84.12 178.00 -30.00   78
143  \w     79.00 108.00   0.50    4.62    --   84.12-111.00 -60.00   58
144  \w     39.00  65.00   0.50    4.62    --   84.12-111.00 -60.00   52
145  \w     53.00  97.00   0.50    4.62    --   84.12 178.00 120.00   88
146  \w     69.00  98.00   0.50    4.62    --   84.12 178.00-180.00   58
147  \w     70.00  96.00   0.50    4.62    --   84.12 178.00 -60.00   52
148  \w    104.00 129.00   0.50    4.62    --   84.12 178.00   0.00   50
149  \w     69.00  98.00   0.50    4.62    --   84.12 178.00   0.00   58
150  \w     42.00 108.00   0.50    4.62    --   84.12-111.00-180.00  132
151  \w     37.00  62.00   0.50    4.62    --   84.12 -61.00 -90.00   50
152  \w     83.00 108.00   0.50    4.62    --   84.12-111.00-120.00   50
153  \w     40.00  70.00   0.50    4.62    --   84.12-111.00-120.00   60
154  \w     83.00 124.00   0.50    4.62    --   84.12   0.00  30.00   82
155  \w     52.00  79.00   0.50    4.62    --   84.12   0.00  30.00   54
156  \w     50.00 107.00   0.50    4.62    --   84.12 178.00 -90.00  114
157  \w     37.00  62.00   0.50    4.62    --   84.12 -61.00-120.00   50
158  \w    103.00 128.00   0.50    4.62    --   84.12   0.00 -60.00   50
159  \w     73.00 108.00   0.50    4.62    --   84.12-111.00  60.00   70
160  \w     46.00  90.00   0.50    4.62    --   84.12   0.00 -60.00   88
161  \w     42.00  70.00   0.50    4.62    --   84.12-111.00  60.00   56
162  \w     66.00  92.00   0.50    4.62    --   84.12 178.00-150.00   52
163  \w     53.00 100.00   0.50    4.62    --   84.12 178.00 150.00   94
164  \w     37.00  62.00   0.50    4.62    --   84.12 -61.00  30.00   50
165  \w     84.00 109.00   0.50    4.62    --   86.00  74.00 -55.10   50
166  \w     57.00  83.00   0.50    4.62    --   86.75 -74.00 172.87   52
167  \w     94.00 119.00   0.50    4.62    --   86.75-135.00 160.61   50
168  \w     39.00  69.00   0.50    4.62    --   86.75-135.00 160.61   60
169  \w     45.00  90.00   0.50    4.62    --   86.75-135.00   8.31   90
170  \w     91.00 129.00   0.50    4.62    --   86.75  51.00  99.84   76
171  \w     85.00 114.00   0.50    4.62    --   86.75  86.00 148.17   58
172  \w     87.00 116.00   0.50    4.62    --   86.75  92.00 172.84   58
173  \w     80.00 122.00   0.50    4.62    --   86.75   2.00-161.51   84
174  \w     85.00 128.00   0.50    4.62    --   86.75  87.00  -2.92   86
175  \w     85.00 115.00   0.50    4.62    --   86.75  83.00  13.95   60
176  \w     84.00 121.00   0.50    4.62    --   86.75  75.00 -35.99   74
177  \w     84.00 126.00   0.50    4.62    --   86.75  76.00 -78.89   84
178  \w     86.00 130.00   0.50    4.62    --   86.75  72.00-144.80   88
179  \w     77.00 130.00   0.50    4.62    --   86.75 150.00  94.87  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0981600000
_diffrn_orient_matrix_UB_12      -0.0322084000
_diffrn_orient_matrix_UB_13      0.0574457000
_diffrn_orient_matrix_UB_21      0.0747684000
_diffrn_orient_matrix_UB_22      -0.0799177000
_diffrn_orient_matrix_UB_23      -0.0000882000
_diffrn_orient_matrix_UB_31      0.1002749000
_diffrn_orient_matrix_UB_32      0.0281309000
_diffrn_orient_matrix_UB_33      0.0654962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.594
_diffrn_reflns_theta_min         3.607
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         24546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22068
_reflns_number_total             24546
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 3.7385\% 
around [-0.01 -1.00 0.00] (reciprocal) or [-0.03 -1.00 0.00] (direct)
Component 3 rotated by 179.9424\% 
around [1.00 0.00 -0.06] (reciprocal) or [1.00 0.00 0.02] (direct)
Component 4 rotated by 179.9877\% 
around [-0.04 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
_cod_data_source_file            d4sc07487d2.cif
_cod_data_source_block           383jtaec23
_cod_depositor_comments
'Adding full bibliography for 1573562--1573567.cif.'
_cod_database_code               1573565
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 N2 Br2'
_chemical_oxdiff_usercomment     ' '
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.33963
 0.15466 0.14308 0.36263
2.a Ternary CH refined with riding coordinates:
 C19(H19), C24(H24), C31(H31), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C1(H1), C7(H7), C27(H27), C15(H15), C29(H29), C3(H3),
 C17(H17), C4(H4), C28(H28), C5(H5), C6(H6), C16(H16)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C33(H33A,
 H33B,H33C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               4