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_1573567
_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         'C27 H36 B N3 S'
_chemical_formula_sum            'C27 H36 B N3 S'
_chemical_formula_weight         445.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 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                 94.9584(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.90996(6)
_cell_length_b                   9.55705(3)
_cell_length_c                   33.35081(10)
_cell_measurement_reflns_used    83846
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7930
_cell_measurement_theta_min      2.6490
_cell_volume                     5369.63(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.989
_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     -6.00  19.00   0.50    0.05    --   -6.75  31.00-117.00   50
  2  \w    -59.00 -33.00   0.50    0.05    --   -6.75 -31.00  82.00   52
  3  \w     60.00 109.00   0.50    0.05    --   57.22  31.00-117.00   98
  4  \w      4.00  30.00   0.50    0.05    --   57.22 -31.00  82.00   52
  5  \w     71.00  96.00   0.50    0.05    --   69.91  31.00-117.00   50
  6  \w     85.00 110.00   0.50    0.05    --   84.03  31.00-117.00   50
  7  \w     17.00  43.00   0.50    0.05    --   57.22 -61.00 -90.00   52
  8  \w     25.00  61.00   0.50    0.05    --   57.22 -77.00  30.00   72
  9  \w     14.00  41.00   0.50    0.05    --   57.22 -61.00 -60.00   54
 10  \w     28.00  53.00   0.50    0.05    --   57.22 -61.00 120.00   50
 11  \w     16.00  58.00   0.50    0.05    --   57.22 -77.00-180.00   84
 12  \w     10.00  35.00   0.50    0.05    --   57.22 -61.00   0.00   50
 13  \w     19.00  52.00   0.50    0.05    --   69.91 -45.00-150.00   66
 14  \w     44.00  74.00   0.50    0.05    --   69.91 -94.00 -30.00   60
 15  \w     19.00  44.00   0.50    0.05    --   69.91 -45.00 -30.00   50
 16  \w     21.00  47.00   0.50    0.05    --   69.91 -45.00  90.00   52
 17  \w     19.00  51.00   0.50    0.05    --   69.91 -45.00 120.00   64
 18  \w     19.00  49.00   0.50    0.05    --   69.91 -45.00 -60.00   60
 19  \w     76.00 120.00   0.50    0.05    --   69.91  45.00  90.00   88
 20  \w     99.00 125.00   0.50    0.05    --   84.03  45.00 -30.00   52
 21  \w     89.00 114.00   0.50    0.05    --   84.03  45.00-180.00   50
 22  \w     37.00  62.00   0.50    0.05    --   84.03 -61.00 -90.00   50
 23  \w     90.00 127.00   0.50    0.05    --   84.03  45.00-120.00   74
 24  \w    100.00 135.00   0.50    0.05    --   84.03  45.00   0.00   70
 25  \w     68.00  94.00   0.50    0.05    --   84.03 -94.00 -60.00   52
 26  \w     43.00  68.00   0.50    0.05    --   84.03 -77.00   0.00   50
 27  \w     37.00  62.00   0.50    0.05    --   84.03 -61.00 150.00   50
 28  \w     38.00  63.00   0.50    0.05    --   84.03 -61.00  30.00   50
 29  \w     71.00  98.00   0.50    0.05    --   84.03 -94.00 -90.00   54
 30  \w     57.00  82.00   0.50    0.05    --   84.03 -77.00 -30.00   50
 31  \w     40.00  69.00   0.50    0.05    --   84.03 -94.00  30.00   58
 32  \w     37.00  62.00   0.50    0.05    --   84.03 -61.00 -30.00   50
 33  \w     40.00  65.00   0.50    0.05    --   84.03 -61.00 -60.00   50
 34  \w     57.00  97.00   0.50    0.05    --   84.03-111.00  60.00   80
 35  \w     45.00  80.00   0.50    0.05    --   84.03 -77.00 -60.00   70
 36  \w     76.00 133.00   0.50    0.05    --   86.75  23.00-158.38  114
 37  \w     59.00 137.00   0.50    0.05    --   86.75  23.00 -25.34  156
 38  \w    108.00 140.00   0.50    0.05    --   86.75  25.00 128.72   64
 39  \w     65.00  96.00   0.50    0.05    --   86.75  25.00 128.72   62
 40  \w     62.00  94.00   0.50    0.05    --   86.75   6.00 144.26   64
 41  \w     58.00  93.00   0.50    0.05    --   86.75  23.00  63.61   70
 42  \w    110.00 135.00   0.50    0.05    --   86.75  23.00-100.04   50
 43  \w     58.00  95.00   0.50    0.05    --   86.75  23.00-100.04   74
 44  \w    105.00 139.00   0.50    0.05    --   86.75  25.00 158.54   68
 45  \w     86.00 131.00   0.50    0.05    --   86.75   6.00  72.56   90
 46  \w     67.00  93.00   0.50    0.05    --   86.75  25.00 158.54   52
 47  \w     54.00  90.00   0.50    0.05    --   86.75  22.00 104.30   72
 48  \w     52.00  82.00   0.50    0.05    --   86.75   6.00  72.56   60
 49  \w    -20.00   9.00   0.50    0.05    --   -6.75  92.00  41.00   58
 50  \w     -1.00  33.00   0.50    0.05    --   -6.75  45.00-150.00   68
 51  \w    -40.00  -9.00   0.50    0.05    --   -6.75 -61.00 -30.00   62
 52  \w     -9.00  16.00   0.50    0.05    --   10.00 101.00-173.65   50
 53  \w     -2.00  27.00   0.50    0.05    --   14.00  97.00   7.97   58
 54  \w     11.00  37.00   0.50    0.05    --   22.00  90.00  13.62   52
 55  \w     16.00  41.00   0.50    0.05    --   26.00  87.00-104.58   50
 56  \w     14.00  39.00   0.50    0.05    --   26.00  91.00  97.37   50
 57  \w     13.00  38.00   0.50    0.05    --   26.00  92.00 -68.58   50
 58  \w     14.00  39.00   0.50    0.05    --   26.00  91.00-171.25   50
 59  \w     27.00  52.00   0.50    0.05    --   30.00  77.00  20.72   50
 60  \w     27.00  52.00   0.50    0.05    --   30.00  77.00 136.13   50
 61  \w     32.00  57.00   0.50    0.05    --   34.00  75.00 -23.33   50
 62  \w     31.00  56.00   0.50    0.05    --   34.00  77.00  39.47   50
 63  \w     31.00  56.00   0.50    0.05    --   34.00  77.00 149.02   50
 64  \w     32.00  57.00   0.50    0.05    --   34.00  74.00 -88.45   50
 65  \w     35.00  60.00   0.50    0.05    --   38.00  77.00 128.74   50
 66  \w     36.00  61.00   0.50    0.05    --   38.00  75.00 101.04   50
 67  \w     35.00  60.00   0.50    0.05    --   38.00  76.00-160.37   50
 68  \w     36.00  61.00   0.50    0.05    --   38.00  75.00 174.30   50
 69  \w     35.00  60.00   0.50    0.05    --   38.00  77.00  68.71   50
 70  \w     40.00  65.00   0.50    0.05    --   42.00  75.00 -62.44   50
 71  \w     40.00  65.00   0.50    0.05    --   42.00  74.00-109.08   50
 72  \w     39.00  64.00   0.50    0.05    --   42.00  77.00-149.96   50
 73  \w     40.00  65.00   0.50    0.05    --   42.00  75.00  74.66   50
 74  \w     43.00  68.00   0.50    0.05    --   46.00  76.00  75.01   50
 75  \w     44.00  69.00   0.50    0.05    --   46.00  75.00 102.02   50
 76  \w     43.00  68.00   0.50    0.05    --   46.00  77.00-110.28   50
 77  \w     47.00  72.00   0.50    0.05    --   50.00  77.00 -34.34   50
 78  \w     47.00  72.00   0.50    0.05    --   50.00  77.00-136.14   50
 79  \w     47.00  72.00   0.50    0.05    --   50.00  77.00-177.64   50
 80  \w     48.00  73.00   0.50    0.05    --   50.00  74.00  30.91   50
 81  \w     47.00  72.00   0.50    0.05    --   50.00  77.00 105.11   50
 82  \w     47.00  72.00   0.50    0.05    --   50.00  77.00   2.33   50
 83  \w     47.00  73.00   0.50    0.05    --   50.00  77.00 -83.72   52
 84  \w     47.00  72.00   0.50    0.05    --   50.00  77.00 -16.74   50
 85  \w     47.00  72.00   0.50    0.05    --   50.00  77.00 162.57   50
 86  \w     54.00  79.00   0.50    0.05    --   54.00  72.00  35.92   50
 87  \w     52.00  77.00   0.50    0.05    --   54.00  74.00-126.59   50
 88  \w     51.00  76.00   0.50    0.05    --   54.00  77.00 149.41   50
 89  \w     51.00  76.00   0.50    0.05    --   54.00  77.00 122.88   50
 90  \w     51.00  76.00   0.50    0.05    --   54.00  77.00-161.09   50
 91  \w     51.00  76.00   0.50    0.05    --   54.00  77.00 -45.60   50
 92  \w     54.00  79.00   0.50    0.05    --   54.00  71.00  45.26   50
 93  \w     51.00  76.00   0.50    0.05    --   54.00  77.00   5.29   50
 94  \w     51.00  76.00   0.50    0.05    --   54.00  77.00 106.72   50
 95  \w     51.00  76.00   0.50    0.05    --   54.00  77.00  67.61   50
 96  \w      5.00  37.00   0.50    0.05    --   57.22 -30.00 -90.00   64
 97  \w     13.00  40.00   0.50    0.05    --   57.22 -94.00  60.00   54
 98  \w      7.00  37.00   0.50    0.05    --   57.22 -30.00 150.00   60
 99  \w     18.00  52.00   0.50    0.05    --   57.22 -45.00-180.00   68
100  \w     47.00  72.00   0.50    0.05    --   57.22 -94.00  60.00   50
101  \w      4.00  35.00   0.50    0.05    --   57.22 -30.00  60.00   62
102  \w      4.00  37.00   0.50    0.05    --   57.22 -30.00 -60.00   66
103  \w     59.00  93.00   0.50    0.05    --   58.00  69.00 -34.76   68
104  \w     60.00 101.00   0.50    0.05    --   58.00  71.00 -82.85   82
105  \w     58.00  83.00   0.50    0.05    --   58.00  72.00  80.83   50
106  \w     58.00  83.00   0.50    0.05    --   58.00  71.00-115.81   50
107  \w     62.00  92.00   0.50    0.05    --   62.00  75.00 118.91   60
108  \w     62.00  87.00   0.50    0.05    --   62.00  71.00-152.61   50
109  \w     62.00  87.00   0.50    0.05    --   62.00  71.00 111.03   50
110  \w     63.00 105.00   0.50    0.05    --   62.00  70.00 145.24   84
111  \w     63.00  94.00   0.50    0.05    --   62.00  70.00-113.91   62
112  \w     66.00  91.00   0.50    0.05    --   66.00  72.00 157.31   50
113  \w     64.00 107.00   0.50    0.05    --   66.00  75.00-101.98   86
114  \w     66.00 100.00   0.50    0.05    --   66.00  73.00 170.97   68
115  \w     67.00  92.00   0.50    0.05    --   66.00  70.00  32.70   50
116  \w     65.00  96.00   0.50    0.05    --   66.00  73.00  41.70   62
117  \w     66.00  91.00   0.50    0.05    --   66.00  72.00-175.72   50
118  \w     75.00 116.00   0.50    0.05    --   69.91  45.00   0.00   82
119  \w     75.00 121.00   0.50    0.05    --   69.91  45.00 120.00   92
120  \w     76.00 119.00   0.50    0.05    --   69.91  45.00 -30.00   86
121  \w     75.00 121.00   0.50    0.05    --   69.91  45.00  30.00   92
122  \w     75.00 121.00   0.50    0.05    --   69.91  45.00-120.00   92
123  \w     19.00  44.00   0.50    0.05    --   69.91 -45.00-120.00   50
124  \w     78.00 104.00   0.50    0.05    --   69.91-125.00-150.00   52
125  \w     26.00  79.00   0.50    0.05    --   69.91 -94.00  90.00  106
126  \w     48.00  84.00   0.50    0.05    --   69.91 -94.00-120.00   72
127  \w     89.00 127.00   0.50    0.05    --   84.03  45.00  90.00   76
128  \w     89.00 114.00   0.50    0.05    --   84.03  45.00  30.00   50
129  \w     37.00  70.00   0.50    0.05    --   84.03 -61.00-150.00   66
130  \w     89.00 114.00   0.50    0.05    --   84.03  45.00 -30.00   50
131  \w     39.00  71.00   0.50    0.05    --   84.03 -61.00-180.00   64
132  \w     53.00  98.00   0.50    0.05    --   84.03 178.00  30.00   90
133  \w     52.00 101.00   0.50    0.05    --   84.03 178.00  60.00   98
134  \w     65.00  99.00   0.50    0.05    --   84.03 178.00-120.00   68
135  \w     89.00 114.00   0.50    0.05    --   84.03  45.00 -60.00   50
136  \w     82.00 108.00   0.50    0.05    --   84.03-111.00-180.00   52
137  \w     40.00  98.00   0.50    0.05    --   84.03 -94.00-180.00  116
138  \w     90.00 115.00   0.50    0.05    --   84.03  45.00  60.00   50
139  \w     38.00  68.00   0.50    0.05    --   84.03-111.00-180.00   60
140  \w     89.00 131.00   0.50    0.05    --   84.03  45.00-150.00   84
141  \w     83.00 108.00   0.50    0.05    --   84.03-111.00-120.00   50
142  \w     79.00 108.00   0.50    0.05    --   84.03-111.00 150.00   58
143  \w     38.00  63.00   0.50    0.05    --   84.03-111.00 150.00   50
144  \w     41.00 103.00   0.50    0.05    --   84.03-111.00  90.00  124
145  \w     38.00  67.00   0.50    0.05    --   84.03 -61.00-120.00   58
146  \w     89.00 114.00   0.50    0.05    --   84.03  45.00   0.00   50
147  \w     38.00  63.00   0.50    0.05    --   84.03-111.00-120.00   50
148  \w     72.00  97.00   0.50    0.05    --   84.03-111.00 -90.00   50
149  \w     40.00  66.00   0.50    0.05    --   84.03-111.00 -90.00   52
150  \w     67.00 124.00   0.50    0.05    --   84.03 178.00-180.00  114
151  \w    104.00 129.00   0.50    0.05    --   84.03 178.00 -30.00   50
152  \w     66.00 104.00   0.50    0.05    --   84.03 178.00 -90.00   76
153  \w     54.00  98.00   0.50    0.05    --   84.03 178.00 -30.00   88
154  \w     89.00 118.00   0.50    0.05    --   84.03  45.00 120.00   58
155  \w     89.00 123.00   0.50    0.05    --   84.03  45.00 -90.00   68
156  \w     94.00 120.00   0.50    0.05    --   84.03   0.00-180.00   52
157  \w     66.00 124.00   0.50    0.05    --   84.03 178.00 120.00  116
158  \w     83.00 108.00   0.50    0.05    --   84.03-111.00 -60.00   50
159  \w     40.00  74.00   0.50    0.05    --   84.03 -94.00 120.00   68
160  \w     38.00  64.00   0.50    0.05    --   84.03-111.00 -60.00   52
161  \w     89.00 114.00   0.50    0.05    --   84.03  45.00 150.00   50
162  \w     54.00  92.00   0.50    0.05    --   84.03   0.00-180.00   76
163  \w     78.00 125.00   0.50    0.05    --   84.03 178.00 -60.00   94
164  \w     71.00 108.00   0.50    0.05    --   84.03-111.00 120.00   74
165  \w     42.00 128.00   0.50    0.05    --   86.75  -2.00 -13.28  172
166  \w     43.00 118.00   0.50    0.05    --   86.75   0.00 -88.32  150
167  \w     77.00 108.00   0.50    0.05    --   86.75-111.00  35.03   62
168  \w     41.00  67.00   0.50    0.05    --   86.75-111.00  35.03   52
169  \w     38.00  63.00   0.50    0.05    --   86.75 -56.00  18.88   50
170  \w     49.00  95.00   0.50    0.05    --   86.75 -85.00 126.85   92
;
_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      -0.0160684000
_diffrn_orient_matrix_UB_12      -0.0614377000
_diffrn_orient_matrix_UB_13      0.0412194000
_diffrn_orient_matrix_UB_21      -0.0899255000
_diffrn_orient_matrix_UB_22      0.0183991000
_diffrn_orient_matrix_UB_23      -0.0105344000
_diffrn_orient_matrix_UB_31      -0.0044666000
_diffrn_orient_matrix_UB_32      -0.1478880000
_diffrn_orient_matrix_UB_33      -0.0184201000
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            109063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.012
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00094(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0417P)^2^+3.8472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5414
_reflns_number_total             5534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07487d2.cif
_cod_data_source_block           419jtaec23_auto
_cod_depositor_comments
'Adding full bibliography for 1573562--1573567.cif.'
_cod_database_code               1573567
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 B2 H2 N2'
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Restrained distances
 S1B-C1B \\sim S1A-C1B
 with sigma of 0.02
2. Rigid bond restraints
 C1B, S1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
S1A \\sim S1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(S1A) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(S1B) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C1A) = Uanis(C1B)
4. Rigid body (RIGU) restrains
 C1B, S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1B, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1A)=Sof(C1A)=1-FVAR(1)
 Sof(S1B)=Sof(C1B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C6(H6), C25(H25), C18(H18)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C9(H9), C10(H10), C23(H23), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C),
 C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C)
;
_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 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.854