Kinetic stabilization allows structural analysis of a benzoborirene
Sindlinger, Marvin; Ströbele, Markus; Maichle-Mössmer, Cäcilia; Bettinger, Holger F.; Chemical Communications  (2022) –; doi:10.1039/D1CC06588B

data_7129595
_publ_section_title
;
 Kinetic stabilization allows structural analysis of a benzoborirene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06588B
_journal_year                    2022
_chemical_formula_moiety         'C42 H53.194 B Br0.741 Cl1.065 O0.194'
_chemical_formula_sum            'C42 H53.194 B Br0.741 Cl1.065 O0.194'
_chemical_formula_weight         669.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2021-02-13 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.66460(10)
_cell_length_b                   18.22570(10)
_cell_length_c                   16.76660(10)
_cell_measurement_reflns_used    71953
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      79.1710
_cell_measurement_theta_min      4.3430
_cell_volume                     3722.76(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -59.00 -29.00   0.50    1.00    --  -44.13  89.00 -55.00   60
  2  \w     41.00  66.00   0.50    1.00    --   44.13 -89.00-171.00   50
  3  \w    -72.00 -47.00   0.50    4.00    --  -96.00  89.00 -55.00   50
  4  \w   -153.00-101.00   0.50    4.00    --  -96.00 -89.00-171.00  104
  5  \w     62.00  92.00   0.50    4.00    --  117.50 -89.00-171.00   60
  6  \w    125.00 178.00   0.50    4.00    --  117.50  89.00 -55.00  106
  7  \w    -25.00   8.00   0.50    1.00    --  -44.13  19.00   0.00   66
  8  \w    -85.00 -27.00   0.50    1.00    --  -44.13 140.00 -30.00  116
  9  \w    -25.00  33.00   0.50    1.00    --  -44.13  19.00  60.00  116
 10  \w    -37.00  18.00   0.50    1.00    --  -44.13  37.00-150.00  110
 11  \w     20.00  75.00   0.50    1.00    --   44.13 -99.00-120.00  110
 12  \w    -31.00  42.00   0.50    1.00    --   44.13 -37.00-180.00  146
 13  \w   -161.00-133.00   0.50    4.00    --  -96.00 -15.00  30.00   56
 14  \w   -116.00 -88.00   0.50    4.00    --  -96.00 -15.00  30.00   56
 15  \w    -51.00 -26.00   0.50    4.00    --  -96.00  45.00  90.00   50
 16  \w    112.00 146.00   0.50    4.00    --  117.50 125.00   0.00   68
 17  \w     46.00  93.00   0.50    4.00    --  117.50 -77.00  90.00   94
 18  \w     45.00  99.00   0.50    4.00    --  117.50 -94.00 -90.00  108
 19  \w    125.00 177.00   0.50    4.00    --  117.50  77.00  60.00  104
 20  \w     45.00  71.00   0.50    4.00    --  117.50 -61.00-180.00   52
 21  \w    127.00 173.00   0.50    4.00    --  117.50  77.00 -90.00   92
 22  \w    121.00 150.00   0.50    4.00    --  117.50 125.00  30.00   58
 23  \w     45.00  71.00   0.50    4.00    --  117.50 -61.00 -60.00   52
 24  \w     63.00  99.00   0.50    4.00    --  117.50 -94.00 -30.00   72
 25  \w    113.00 175.00   0.50    4.00    --  117.50 125.00 150.00  124
 26  \w    140.00 178.00   0.50    4.00    --  117.50  77.00-150.00   76
 27  \w     45.00  85.00   0.50    4.00    --  117.50 -77.00-120.00   80
 28  \w     50.00  87.00   0.50    4.00    --  117.50 -94.00 150.00   74
 29  \w    112.00 163.00   0.50    4.00    --  117.50  61.00 -30.00  102
 30  \w     45.00  70.00   0.50    4.00    --  117.50 -61.00-150.00   50
 31  \w     46.00  90.00   0.50    4.00    --  117.50-125.00   0.00   88
 32  \w     69.00  98.00   0.50    4.00    --  117.50 -94.00-150.00   58
 33  \w     45.00  70.00   0.50    4.00    --  117.50 -61.00 -30.00   50
 34  \w     58.00 102.00   0.50    4.00    --  117.50-125.00 120.00   88
 35  \w   -107.00 -81.00   0.50    1.00    --  -44.13 -37.00-180.00   52
 36  \w    -76.00 -38.00   0.50    1.00    --  -44.13 -37.00  60.00   76
 37  \w    -72.00 -43.00   0.50    1.00    --  -44.13 -37.00 120.00   58
 38  \w    -99.00 -73.00   0.50    1.00    --  -44.13 -37.00 120.00   52
 39  \w    -79.00 -35.00   0.50    1.00    --  -44.13 -37.00-180.00   88
 40  \w   -115.00 -89.00   0.50    1.00    --  -44.13 -37.00  60.00   52
 41  \w   -115.00 -36.00   0.50    1.00    --  -44.13 -19.00-120.00  158
 42  \w   -119.00 -77.00   0.50    1.00    --  -44.13 -37.00 -30.00   84
 43  \w    -74.00 -36.00   0.50    1.00    --  -44.13 -37.00 -30.00   76
 44  \w      5.00  33.00   0.50    1.00    --   44.13 -77.00  30.00   56
 45  \w     31.00  56.00   0.50    1.00    --   44.13  59.00-114.11   50
 46  \w     33.00  58.00   0.50    1.00    --   44.13  53.00 -51.02   50
 47  \w     31.00  56.00   0.50    1.00    --   44.13  60.00 163.04   50
 48  \w     31.00  56.00   0.50    1.00    --   44.13  60.00  12.46   50
 49  \w     31.00  56.00   0.50    1.00    --   44.13  60.00 -61.58   50
 50  \w     31.00  57.00   0.50    1.00    --   44.13  60.00 107.74   52
 51  \w     32.00  57.00   0.50    1.00    --   44.13  58.00  76.04   50
 52  \w     39.00  65.00   0.50    1.00    --   44.13 -77.00  30.00   52
 53  \w     31.00  57.00   0.50    1.00    --   44.13  60.00 -15.93   52
 54  \w     31.00  56.00   0.50    1.00    --   44.13  60.00-131.35   50
 55  \w     32.00  57.00   0.50    1.00    --   44.13  56.00  43.15   50
 56  \w     18.00  76.00   0.50    1.00    --   44.13 -99.00-180.00  116
 57  \w     33.00  58.00   0.50    1.00    --   44.13  53.00 172.86   50
 58  \w     33.00  59.00   0.50    1.00    --   44.13  54.00-122.51   52
 59  \w     31.00  56.00   0.50    1.00    --   44.13  60.00 134.78   50
 60  \w     31.00  56.00   0.50    1.00    --   44.13  60.00  58.29   50
 61  \w     31.00  56.00   0.50    1.00    --   44.13  59.00  44.85   50
 62  \w     32.00  57.00   0.50    1.00    --   44.13  57.00 -21.61   50
 63  \w     31.00  56.00   0.50    1.00    --   44.13  59.00-156.65   50
 64  \w     32.00  57.00   0.50    1.00    --   44.13  55.00  37.55   50
 65  \w     31.00  56.00   0.50    1.00    --   44.13  60.00  98.80   50
 66  \w     32.00  57.00   0.50    1.00    --   44.13  58.00 -34.72   50
 67  \w     31.00  56.00   0.50    1.00    --   44.13  59.00-167.39   50
 68  \w     31.00  57.00   0.50    1.00    --   44.13  60.00 -90.23   52
 69  \w   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00 -91.43   50
 70  \w   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  62.90   50
 71  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00 -61.88   50
 72  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-148.15   50
 73  \w   -111.00 -85.00   0.50    4.00    --  -96.00 -53.00 100.21   52
 74  \w   -110.00 -85.00   0.50    4.00    --  -96.00 -51.00 -77.60   50
 75  \w   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  92.54   50
 76  \w   -110.00 -84.00   0.50    4.00    --  -96.00 -56.00 162.40   52
 77  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -53.00  39.56   50
 78  \w   -163.00-137.00   0.50    4.00    --  -96.00 -53.00  39.56   52
 79  \w   -110.00 -84.00   0.50    4.00    --  -96.00 -53.00  93.69   52
 80  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -54.00  49.06   50
 81  \w   -170.00-136.00   0.50    4.00    --  -96.00 -59.00-148.15   68
 82  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  -6.75   50
 83  \w   -159.00-133.00   0.50    4.00    --  -96.00 -56.00 -61.88   52
 84  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -55.00 -20.09   50
 85  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -55.00-112.81   50
 86  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  15.60   50
 87  \w   -119.00 -84.00   0.50    4.00    --  -96.00 -57.00  86.29   70
 88  \w   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -45.15   52
 89  \w   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00  79.65   52
 90  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00 158.39   50
 91  \w   -110.00 -84.00   0.50    4.00    --  -96.00 -58.00 125.16   52
 92  \w   -163.00-137.00   0.50    4.00    --  -96.00 -58.00 158.39   52
 93  \w   -114.00 -84.00   0.50    4.00    --  -96.00 -58.00  22.64   60
 94  \w   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00  -1.23   52
 95  \w   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  38.14   50
 96  \w   -155.00-121.00   0.50    4.00    --  -96.00 -57.00 -35.89   68
 97  \w   -154.00-129.00   0.50    4.00    --  -96.00 -58.00  -6.75   50
 98  \w   -120.00 -84.00   0.50    4.00    --  -96.00 -56.00  28.72   72
 99  \w   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00 129.07   50
100  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00 176.02   50
101  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-156.81   50
102  \w   -154.00-128.00   0.50    4.00    --  -96.00 -59.00 176.02   52
103  \w   -151.00-125.00   0.50    4.00    --  -96.00 -59.00-156.81   52
104  \w   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -25.20   52
105  \w   -132.00 -84.00   0.50    4.00    --  -96.00 -56.00-131.54   96
106  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00 -74.40   50
107  \w   -110.00 -84.00   0.50    4.00    --  -96.00 -55.00-171.82   52
108  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  75.06   50
109  \w   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00-120.66   50
110  \w   -169.00-143.00   0.50    4.00    --  -96.00 -58.00  75.06   52
111  \w   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 115.92   52
112  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-141.96   50
113  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00   5.96   50
114  \w   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -35.89   52
115  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00 153.96   50
116  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -54.00 138.08   50
117  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00 -52.97   50
118  \w   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00-102.94   50
119  \w   -110.00 -84.00   0.50    4.00    --  -96.00 -53.00 177.21   52
120  \w    110.00 145.00   0.50    4.00    --  117.50  61.00 150.00   70
121  \w    110.00 136.00   0.50    4.00    --  117.50  61.00 -90.00   52
122  \w    110.00 153.00   0.50    4.00    --  117.50  45.00-150.00   86
123  \w    145.00 178.00   0.50    4.00    --  117.50  45.00 120.00   66
124  \w    108.00 134.00   0.50    4.00    --  117.50  45.00 120.00   52
125  \w    115.00 165.00   0.50    4.00    --  117.50  45.00  30.00  100
126  \w    150.00 178.00   0.50    4.00    --  117.50 125.00 -90.00   56
127  \w    112.00 145.00   0.50    4.00    --  117.50 125.00 -90.00   66
128  \w    153.00 178.00   0.50    4.00    --  117.50 125.00-180.00   50
129  \w    112.00 141.00   0.50    4.00    --  117.50 125.00-180.00   58
130  \w     46.00  99.00   0.50    4.00    --  117.50 -94.00  30.00  106
131  \w     48.00  99.00   0.50    4.00    --  117.50 -94.00-180.00  102
132  \w    109.00 135.00   0.50    4.00    --  117.50  45.00 150.00   52
133  \w    145.00 175.00   0.50    4.00    --  117.50  61.00-120.00   60
134  \w    114.00 139.00   0.50    4.00    --  117.50 125.00 -30.00   50
135  \w    111.00 137.00   0.50    4.00    --  117.50  61.00-120.00   52
136  \w     48.00  99.00   0.50    4.00    --  117.50 -94.00 -60.00  102
137  \w    109.00 158.00   0.50    4.00    --  117.50  45.00-120.00   98
138  \w    140.00 173.00   0.50    4.00    --  117.50  45.00-180.00   66
139  \w    109.00 152.00   0.50    4.00    --  117.50  45.00   0.00   86
140  \w    110.00 156.00   0.50    4.00    --  117.50  61.00-150.00   92
141  \w    108.00 134.00   0.50    4.00    --  117.50  45.00-180.00   52
142  \w    140.00 175.00   0.50    4.00    --  117.50  45.00 150.00   70
143  \w    108.00 134.00   0.50    4.00    --  117.50  45.00 -30.00   52
144  \w    109.00 135.00   0.50    4.00    --  117.50  45.00 -60.00   52
145  \w    108.00 155.00   0.50    4.00    --  117.50  45.00  90.00   94
146  \w    109.00 148.00   0.50    4.00    --  117.50  61.00-180.00   78
147  \w     45.00  99.00   0.50    4.00    --  117.50 -94.00   0.00  108
148  \w    143.00 174.00   0.50    4.00    --  117.50  61.00 120.00   62
149  \w    110.00 139.00   0.50    4.00    --  117.50  61.00 120.00   58
150  \w    144.00 175.00   0.50    4.00    --  117.50  61.00  90.00   62
151  \w    109.00 135.00   0.50    4.00    --  117.50  61.00  90.00   52
152  \w     46.00  99.00   0.50    4.00    --  117.50 -94.00  60.00  106
153  \w     45.00  99.00   0.50    4.00    --  117.50 -97.00 127.86  108
154  \w    111.00 163.00   0.50    4.00    --  117.50  61.00   0.00  104
155  \w    108.00 164.00   0.50    4.00    --  117.50  45.00  60.00  112
156  \w    141.00 172.00   0.50    4.00    --  117.50  45.00 -90.00   62
157  \w    108.00 134.00   0.50    4.00    --  117.50  45.00 -90.00   52
158  \w     74.00  99.00   0.50    4.00    --  117.50 -94.00  90.00   50
159  \w     73.00  99.00   0.50    4.00    --  117.50 -94.00-120.00   52
160  \w    144.00 174.00   0.50    4.00    --  117.50  61.00 -60.00   60
161  \w    112.00 137.00   0.50    4.00    --  117.50  61.00 -60.00   50
162  \w    112.00 168.00   0.50    4.00    --  117.50  61.00  30.00  112
163  \w    150.00 178.00   0.50    4.00    --  117.50  61.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0574121000
_diffrn_orient_matrix_UB_12      -0.0308998000
_diffrn_orient_matrix_UB_13      0.0627837000
_diffrn_orient_matrix_UB_21      -0.0286747000
_diffrn_orient_matrix_UB_22      -0.0705362000
_diffrn_orient_matrix_UB_23      -0.0520781000
_diffrn_orient_matrix_UB_31      0.1089634000
_diffrn_orient_matrix_UB_32      -0.0348776000
_diffrn_orient_matrix_UB_33      0.0496830000
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.932
_diffrn_reflns_theta_max         58.932
_diffrn_reflns_theta_min         3.660
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             1423
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0345P)^2^+8.7063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5223
_reflns_number_total             5346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06588b2.cif
_cod_data_source_block           ms038_2
_cod_database_code               7129595
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C172  H196  B4  Br4  Cl4  '
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.680
_reflns_odcompleteness_completeness 96.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl2, O1}
3. Uiso/Uaniso restraints and constraints
Uanis(C18B) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C33B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C18B) = Uanis(C18A)
Uanis(Cl2) = Uanis(O1)
4. Others
 Sof(O1)=Sof(H2)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(Cl1)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(3)
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(4)
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16A(H16A), C16B(H16B), C19(H19), C28(H28), C31A(H31A), C31B(H31B),
 C34(H34)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C38(H38),
 C39(H39), C40(H40), C41(H41)
5.c Tetrahedral OH refined with riding coordinates:
 O1(H2)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32A(H32A,H32B,
 H32C), C33A(H33A,H33B,H33C), C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              51277
_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 2.674
_oxdiff_exptl_absorpt_empirical_full_min 0.635