#------------------------------------------------------------------------------
#$Date: 2022-01-21 00:48:43 +0200 (Fri, 21 Jan 2022) $
#$Revision: 272161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129595
loop_
_publ_author_name
'Sindlinger, Marvin'
'Ströbele, Markus'
'Maichle-Mössmer, Cäcilia'
'Bettinger, Holger F.'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -29.00   0.50    1.00    --  -44.13  89.00 -55.00   60
  2  ω     41.00  66.00   0.50    1.00    --   44.13 -89.00-171.00   50
  3  ω    -72.00 -47.00   0.50    4.00    --  -96.00  89.00 -55.00   50
  4  ω   -153.00-101.00   0.50    4.00    --  -96.00 -89.00-171.00  104
  5  ω     62.00  92.00   0.50    4.00    --  117.50 -89.00-171.00   60
  6  ω    125.00 178.00   0.50    4.00    --  117.50  89.00 -55.00  106
  7  ω    -25.00   8.00   0.50    1.00    --  -44.13  19.00   0.00   66
  8  ω    -85.00 -27.00   0.50    1.00    --  -44.13 140.00 -30.00  116
  9  ω    -25.00  33.00   0.50    1.00    --  -44.13  19.00  60.00  116
 10  ω    -37.00  18.00   0.50    1.00    --  -44.13  37.00-150.00  110
 11  ω     20.00  75.00   0.50    1.00    --   44.13 -99.00-120.00  110
 12  ω    -31.00  42.00   0.50    1.00    --   44.13 -37.00-180.00  146
 13  ω   -161.00-133.00   0.50    4.00    --  -96.00 -15.00  30.00   56
 14  ω   -116.00 -88.00   0.50    4.00    --  -96.00 -15.00  30.00   56
 15  ω    -51.00 -26.00   0.50    4.00    --  -96.00  45.00  90.00   50
 16  ω    112.00 146.00   0.50    4.00    --  117.50 125.00   0.00   68
 17  ω     46.00  93.00   0.50    4.00    --  117.50 -77.00  90.00   94
 18  ω     45.00  99.00   0.50    4.00    --  117.50 -94.00 -90.00  108
 19  ω    125.00 177.00   0.50    4.00    --  117.50  77.00  60.00  104
 20  ω     45.00  71.00   0.50    4.00    --  117.50 -61.00-180.00   52
 21  ω    127.00 173.00   0.50    4.00    --  117.50  77.00 -90.00   92
 22  ω    121.00 150.00   0.50    4.00    --  117.50 125.00  30.00   58
 23  ω     45.00  71.00   0.50    4.00    --  117.50 -61.00 -60.00   52
 24  ω     63.00  99.00   0.50    4.00    --  117.50 -94.00 -30.00   72
 25  ω    113.00 175.00   0.50    4.00    --  117.50 125.00 150.00  124
 26  ω    140.00 178.00   0.50    4.00    --  117.50  77.00-150.00   76
 27  ω     45.00  85.00   0.50    4.00    --  117.50 -77.00-120.00   80
 28  ω     50.00  87.00   0.50    4.00    --  117.50 -94.00 150.00   74
 29  ω    112.00 163.00   0.50    4.00    --  117.50  61.00 -30.00  102
 30  ω     45.00  70.00   0.50    4.00    --  117.50 -61.00-150.00   50
 31  ω     46.00  90.00   0.50    4.00    --  117.50-125.00   0.00   88
 32  ω     69.00  98.00   0.50    4.00    --  117.50 -94.00-150.00   58
 33  ω     45.00  70.00   0.50    4.00    --  117.50 -61.00 -30.00   50
 34  ω     58.00 102.00   0.50    4.00    --  117.50-125.00 120.00   88
 35  ω   -107.00 -81.00   0.50    1.00    --  -44.13 -37.00-180.00   52
 36  ω    -76.00 -38.00   0.50    1.00    --  -44.13 -37.00  60.00   76
 37  ω    -72.00 -43.00   0.50    1.00    --  -44.13 -37.00 120.00   58
 38  ω    -99.00 -73.00   0.50    1.00    --  -44.13 -37.00 120.00   52
 39  ω    -79.00 -35.00   0.50    1.00    --  -44.13 -37.00-180.00   88
 40  ω   -115.00 -89.00   0.50    1.00    --  -44.13 -37.00  60.00   52
 41  ω   -115.00 -36.00   0.50    1.00    --  -44.13 -19.00-120.00  158
 42  ω   -119.00 -77.00   0.50    1.00    --  -44.13 -37.00 -30.00   84
 43  ω    -74.00 -36.00   0.50    1.00    --  -44.13 -37.00 -30.00   76
 44  ω      5.00  33.00   0.50    1.00    --   44.13 -77.00  30.00   56
 45  ω     31.00  56.00   0.50    1.00    --   44.13  59.00-114.11   50
 46  ω     33.00  58.00   0.50    1.00    --   44.13  53.00 -51.02   50
 47  ω     31.00  56.00   0.50    1.00    --   44.13  60.00 163.04   50
 48  ω     31.00  56.00   0.50    1.00    --   44.13  60.00  12.46   50
 49  ω     31.00  56.00   0.50    1.00    --   44.13  60.00 -61.58   50
 50  ω     31.00  57.00   0.50    1.00    --   44.13  60.00 107.74   52
 51  ω     32.00  57.00   0.50    1.00    --   44.13  58.00  76.04   50
 52  ω     39.00  65.00   0.50    1.00    --   44.13 -77.00  30.00   52
 53  ω     31.00  57.00   0.50    1.00    --   44.13  60.00 -15.93   52
 54  ω     31.00  56.00   0.50    1.00    --   44.13  60.00-131.35   50
 55  ω     32.00  57.00   0.50    1.00    --   44.13  56.00  43.15   50
 56  ω     18.00  76.00   0.50    1.00    --   44.13 -99.00-180.00  116
 57  ω     33.00  58.00   0.50    1.00    --   44.13  53.00 172.86   50
 58  ω     33.00  59.00   0.50    1.00    --   44.13  54.00-122.51   52
 59  ω     31.00  56.00   0.50    1.00    --   44.13  60.00 134.78   50
 60  ω     31.00  56.00   0.50    1.00    --   44.13  60.00  58.29   50
 61  ω     31.00  56.00   0.50    1.00    --   44.13  59.00  44.85   50
 62  ω     32.00  57.00   0.50    1.00    --   44.13  57.00 -21.61   50
 63  ω     31.00  56.00   0.50    1.00    --   44.13  59.00-156.65   50
 64  ω     32.00  57.00   0.50    1.00    --   44.13  55.00  37.55   50
 65  ω     31.00  56.00   0.50    1.00    --   44.13  60.00  98.80   50
 66  ω     32.00  57.00   0.50    1.00    --   44.13  58.00 -34.72   50
 67  ω     31.00  56.00   0.50    1.00    --   44.13  59.00-167.39   50
 68  ω     31.00  57.00   0.50    1.00    --   44.13  60.00 -90.23   52
 69  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00 -91.43   50
 70  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  62.90   50
 71  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00 -61.88   50
 72  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-148.15   50
 73  ω   -111.00 -85.00   0.50    4.00    --  -96.00 -53.00 100.21   52
 74  ω   -110.00 -85.00   0.50    4.00    --  -96.00 -51.00 -77.60   50
 75  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  92.54   50
 76  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -56.00 162.40   52
 77  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -53.00  39.56   50
 78  ω   -163.00-137.00   0.50    4.00    --  -96.00 -53.00  39.56   52
 79  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -53.00  93.69   52
 80  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -54.00  49.06   50
 81  ω   -170.00-136.00   0.50    4.00    --  -96.00 -59.00-148.15   68
 82  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  -6.75   50
 83  ω   -159.00-133.00   0.50    4.00    --  -96.00 -56.00 -61.88   52
 84  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -55.00 -20.09   50
 85  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -55.00-112.81   50
 86  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  15.60   50
 87  ω   -119.00 -84.00   0.50    4.00    --  -96.00 -57.00  86.29   70
 88  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -45.15   52
 89  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00  79.65   52
 90  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00 158.39   50
 91  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -58.00 125.16   52
 92  ω   -163.00-137.00   0.50    4.00    --  -96.00 -58.00 158.39   52
 93  ω   -114.00 -84.00   0.50    4.00    --  -96.00 -58.00  22.64   60
 94  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00  -1.23   52
 95  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00  38.14   50
 96  ω   -155.00-121.00   0.50    4.00    --  -96.00 -57.00 -35.89   68
 97  ω   -154.00-129.00   0.50    4.00    --  -96.00 -58.00  -6.75   50
 98  ω   -120.00 -84.00   0.50    4.00    --  -96.00 -56.00  28.72   72
 99  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00 129.07   50
100  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00 176.02   50
101  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-156.81   50
102  ω   -154.00-128.00   0.50    4.00    --  -96.00 -59.00 176.02   52
103  ω   -151.00-125.00   0.50    4.00    --  -96.00 -59.00-156.81   52
104  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -25.20   52
105  ω   -132.00 -84.00   0.50    4.00    --  -96.00 -56.00-131.54   96
106  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00 -74.40   50
107  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -55.00-171.82   52
108  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00  75.06   50
109  ω   -108.00 -83.00   0.50    4.00    --  -96.00 -57.00-120.66   50
110  ω   -169.00-143.00   0.50    4.00    --  -96.00 -58.00  75.06   52
111  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 115.92   52
112  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -59.00-141.96   50
113  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00   5.96   50
114  ω   -109.00 -83.00   0.50    4.00    --  -96.00 -57.00 -35.89   52
115  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -58.00 153.96   50
116  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -54.00 138.08   50
117  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00 -52.97   50
118  ω   -109.00 -84.00   0.50    4.00    --  -96.00 -56.00-102.94   50
119  ω   -110.00 -84.00   0.50    4.00    --  -96.00 -53.00 177.21   52
120  ω    110.00 145.00   0.50    4.00    --  117.50  61.00 150.00   70
121  ω    110.00 136.00   0.50    4.00    --  117.50  61.00 -90.00   52
122  ω    110.00 153.00   0.50    4.00    --  117.50  45.00-150.00   86
123  ω    145.00 178.00   0.50    4.00    --  117.50  45.00 120.00   66
124  ω    108.00 134.00   0.50    4.00    --  117.50  45.00 120.00   52
125  ω    115.00 165.00   0.50    4.00    --  117.50  45.00  30.00  100
126  ω    150.00 178.00   0.50    4.00    --  117.50 125.00 -90.00   56
127  ω    112.00 145.00   0.50    4.00    --  117.50 125.00 -90.00   66
128  ω    153.00 178.00   0.50    4.00    --  117.50 125.00-180.00   50
129  ω    112.00 141.00   0.50    4.00    --  117.50 125.00-180.00   58
130  ω     46.00  99.00   0.50    4.00    --  117.50 -94.00  30.00  106
131  ω     48.00  99.00   0.50    4.00    --  117.50 -94.00-180.00  102
132  ω    109.00 135.00   0.50    4.00    --  117.50  45.00 150.00   52
133  ω    145.00 175.00   0.50    4.00    --  117.50  61.00-120.00   60
134  ω    114.00 139.00   0.50    4.00    --  117.50 125.00 -30.00   50
135  ω    111.00 137.00   0.50    4.00    --  117.50  61.00-120.00   52
136  ω     48.00  99.00   0.50    4.00    --  117.50 -94.00 -60.00  102
137  ω    109.00 158.00   0.50    4.00    --  117.50  45.00-120.00   98
138  ω    140.00 173.00   0.50    4.00    --  117.50  45.00-180.00   66
139  ω    109.00 152.00   0.50    4.00    --  117.50  45.00   0.00   86
140  ω    110.00 156.00   0.50    4.00    --  117.50  61.00-150.00   92
141  ω    108.00 134.00   0.50    4.00    --  117.50  45.00-180.00   52
142  ω    140.00 175.00   0.50    4.00    --  117.50  45.00 150.00   70
143  ω    108.00 134.00   0.50    4.00    --  117.50  45.00 -30.00   52
144  ω    109.00 135.00   0.50    4.00    --  117.50  45.00 -60.00   52
145  ω    108.00 155.00   0.50    4.00    --  117.50  45.00  90.00   94
146  ω    109.00 148.00   0.50    4.00    --  117.50  61.00-180.00   78
147  ω     45.00  99.00   0.50    4.00    --  117.50 -94.00   0.00  108
148  ω    143.00 174.00   0.50    4.00    --  117.50  61.00 120.00   62
149  ω    110.00 139.00   0.50    4.00    --  117.50  61.00 120.00   58
150  ω    144.00 175.00   0.50    4.00    --  117.50  61.00  90.00   62
151  ω    109.00 135.00   0.50    4.00    --  117.50  61.00  90.00   52
152  ω     46.00  99.00   0.50    4.00    --  117.50 -94.00  60.00  106
153  ω     45.00  99.00   0.50    4.00    --  117.50 -97.00 127.86  108
154  ω    111.00 163.00   0.50    4.00    --  117.50  61.00   0.00  104
155  ω    108.00 164.00   0.50    4.00    --  117.50  45.00  60.00  112
156  ω    141.00 172.00   0.50    4.00    --  117.50  45.00 -90.00   62
157  ω    108.00 134.00   0.50    4.00    --  117.50  45.00 -90.00   52
158  ω     74.00  99.00   0.50    4.00    --  117.50 -94.00  90.00   50
159  ω     73.00  99.00   0.50    4.00    --  117.50 -94.00-120.00   52
160  ω    144.00 174.00   0.50    4.00    --  117.50  61.00 -60.00   60
161  ω    112.00 137.00   0.50    4.00    --  117.50  61.00 -60.00   50
162  ω    112.00 168.00   0.50    4.00    --  117.50  61.00  30.00  112
163  ω    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       'ω 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/[σ²(Fo²)+(0.0345P)²+8.7063P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.33052(10) 0.60934(10) 0.42377(6) 0.0596(5) Uani 0.741(5) 1 d . . P A 1
Cl1 Cl 0.3567(6) 0.5785(4) 0.4223(4) 0.0454(15) Uani 0.259(5) 1 d . . P A 2
Cl2 Cl 0.59572(8) 0.64814(7) 0.50378(6) 0.0434(5) Uani 0.806(9) 1 d . . P B .
O1 O 0.59572(8) 0.64814(7) 0.50378(6) 0.0434(5) Uani 0.194(9) 1 d . . P B 2
H2 H 0.586008 0.690380 0.483009 0.052 Uiso 0.194(9) 1 calc R U P B 2
B1 B 0.5483(3) 0.6452(2) 0.5892(2) 0.0313(9) Uani 1 1 d . . . . .
C1 C 0.6008(2) 0.69640(17) 0.66753(18) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.7043(2) 0.68421(17) 0.72427(19) 0.0266(7) Uani 1 1 d . . . . .
C3 C 0.7374(3) 0.72915(18) 0.79380(19) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.806029 0.720234 0.833125 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6727(3) 0.78639(18) 0.80676(19) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.696062 0.815643 0.855298 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5743(3) 0.80114(17) 0.74940(19) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.531258 0.841724 0.757472 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5374(2) 0.75687(17) 0.67963(19) 0.0254(7) Uani 1 1 d . . . . .
C7 C 0.7815(3) 0.62473(19) 0.71244(19) 0.0315(8) Uani 1 1 d . . . . .
C8 C 0.7922(3) 0.55913(19) 0.7583(2) 0.0350(8) Uani 1 1 d . . . . .
C9 C 0.8660(3) 0.5060(2) 0.7471(2) 0.0467(10) Uani 1 1 d . . . . .
H9 H 0.872357 0.461645 0.777759 0.056 Uiso 1 1 calc R U . . .
C10 C 0.9296(4) 0.5151(3) 0.6939(3) 0.0573(12) Uani 1 1 d . . . . .
C11 C 0.9218(3) 0.5813(3) 0.6516(2) 0.0521(11) Uani 1 1 d . . . . .
H11 H 0.967679 0.589184 0.616058 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8486(3) 0.6373(2) 0.6595(2) 0.0354(8) Uani 1 1 d . . . . .
C13 C 0.7315(3) 0.5450(2) 0.8233(2) 0.0465(10) Uani 1 1 d . . . . .
H13 H 0.671993 0.582601 0.815329 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6771(4) 0.4693(2) 0.8155(4) 0.0733(15) Uani 1 1 d . . . . .
H14A H 0.733870 0.431338 0.830274 0.110 Uiso 1 1 calc R U . . .
H14B H 0.632713 0.461828 0.758308 0.110 Uiso 1 1 calc R U . . .
H14C H 0.629958 0.466431 0.853035 0.110 Uiso 1 1 calc R U . . .
C15 C 0.8085(4) 0.5555(3) 0.9110(3) 0.0728(15) Uani 1 1 d . . . . .
H15A H 0.768640 0.544552 0.952109 0.109 Uiso 1 1 calc R U . . .
H15B H 0.834614 0.606341 0.917758 0.109 Uiso 1 1 calc R U . . .
H15C H 0.871381 0.522246 0.919007 0.109 Uiso 1 1 calc R U . . .
C16A C 1.0305(17) 0.4757(14) 0.6769(10) 0.057(5) Uani 0.38(3) 1 d . U P C 3
H16A H 1.064022 0.506632 0.640902 0.068 Uiso 0.38(3) 1 calc R U P C 3
C17A C 0.9894(17) 0.4118(15) 0.637(2) 0.093(8) Uani 0.38(3) 1 d . U P C 3
H17A H 0.959409 0.381622 0.674446 0.139 Uiso 0.38(3) 1 calc R U P C 3
H17B H 1.048331 0.384820 0.622633 0.139 Uiso 0.38(3) 1 calc R U P C 3
H17C H 0.931165 0.423113 0.587038 0.139 Uiso 0.38(3) 1 calc R U P C 3
C18A C 1.114(4) 0.456(3) 0.756(3) 0.070(6) Uani 0.62(3) 1 d . . P C 3
H18A H 1.077187 0.437544 0.796263 0.106 Uiso 0.62(3) 1 calc R U P C 3
H18B H 1.158031 0.499137 0.778644 0.106 Uiso 0.62(3) 1 calc R U P C 3
H18C H 1.162808 0.417397 0.744942 0.106 Uiso 0.62(3) 1 calc R U P C 3
C16B C 0.9991(8) 0.4446(6) 0.6878(6) 0.040(2) Uani 0.62(3) 1 d . U P C 2
H16B H 0.969026 0.399815 0.708158 0.048 Uiso 0.62(3) 1 calc R U P C 2
C17B C 1.0031(9) 0.4358(6) 0.5956(8) 0.060(3) Uani 0.62(3) 1 d . . P C 2
H17D H 0.928244 0.431924 0.559272 0.090 Uiso 0.62(3) 1 calc R U P C 2
H17E H 1.044334 0.391371 0.590451 0.090 Uiso 0.62(3) 1 calc R U P C 2
H17F H 1.039409 0.478643 0.579554 0.090 Uiso 0.62(3) 1 calc R U P C 2
C18B C 1.117(7) 0.463(5) 0.742(5) 0.070(6) Uani 0.38(3) 1 d . U P C 2
H18D H 1.144761 0.506241 0.719093 0.106 Uiso 0.38(3) 1 calc R U P C 2
H18E H 1.165431 0.421502 0.743355 0.106 Uiso 0.38(3) 1 calc R U P C 2
H18F H 1.114054 0.474616 0.798956 0.106 Uiso 0.38(3) 1 calc R U P C 2
C19 C 0.8467(3) 0.7102(2) 0.6149(2) 0.0394(9) Uani 1 1 d . . . . .
H19 H 0.770566 0.730240 0.603590 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8734(3) 0.7037(3) 0.5318(2) 0.0558(12) Uani 1 1 d . . . . .
H20A H 0.950708 0.690203 0.541156 0.084 Uiso 1 1 calc R U . . .
H20B H 0.859695 0.750880 0.502700 0.084 Uiso 1 1 calc R U . . .
H20C H 0.826818 0.665890 0.498017 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9242(3) 0.7659(2) 0.6700(2) 0.0482(10) Uani 1 1 d . . . . .
H21A H 0.901090 0.774556 0.720449 0.072 Uiso 1 1 calc R U . . .
H21B H 0.921835 0.812144 0.639798 0.072 Uiso 1 1 calc R U . . .
H21C H 0.999302 0.746563 0.685115 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4328(3) 0.77724(17) 0.6155(2) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.3303(3) 0.75914(18) 0.6275(2) 0.0376(9) Uani 1 1 d . . . . .
C24 C 0.2362(3) 0.7818(2) 0.5675(3) 0.0535(11) Uani 1 1 d . . . . .
H24 H 0.166646 0.768982 0.574690 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2391(4) 0.8212(2) 0.4992(3) 0.0622(13) Uani 1 1 d . . . . .
C26 C 0.3408(4) 0.8380(2) 0.4882(2) 0.0531(11) Uani 1 1 d . . . . .
H26 H 0.344165 0.864887 0.440402 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4390(3) 0.81660(19) 0.5453(2) 0.0382(8) Uani 1 1 d . . . . .
C28 C 0.3201(3) 0.7185(2) 0.7036(3) 0.0463(10) Uani 1 1 d . . . . .
H28 H 0.391691 0.693363 0.728725 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2302(4) 0.6597(2) 0.6843(4) 0.0660(14) Uani 1 1 d . . . . .
H29A H 0.158030 0.683340 0.667611 0.099 Uiso 1 1 calc R U . . .
H29B H 0.235820 0.629676 0.733796 0.099 Uiso 1 1 calc R U . . .
H29C H 0.239311 0.628355 0.639114 0.099 Uiso 1 1 calc R U . . .
C30 C 0.2996(4) 0.7717(2) 0.7680(3) 0.0611(12) Uani 1 1 d . . . . .
H30A H 0.358450 0.808396 0.781673 0.092 Uiso 1 1 calc R U . . .
H30B H 0.298314 0.744632 0.818217 0.092 Uiso 1 1 calc R U . . .
H30C H 0.228968 0.796383 0.745533 0.092 Uiso 1 1 calc R U . . .
C31A C 0.1232(8) 0.8431(7) 0.4492(8) 0.051(3) Uani 0.556(19) 1 d . . P D 1
H31A H 0.078019 0.855815 0.487723 0.062 Uiso 0.556(19) 1 calc R U P D 1
C32A C 0.0710(18) 0.7730(19) 0.3936(16) 0.052(4) Uani 0.556(19) 1 d . . P D 1
H32A H 0.001874 0.787272 0.353694 0.078 Uiso 0.556(19) 1 calc R U P D 1
H32B H 0.056855 0.734003 0.429552 0.078 Uiso 0.556(19) 1 calc R U P D 1
H32C H 0.122420 0.755195 0.363650 0.078 Uiso 0.556(19) 1 calc R U P D 1
C33A C 0.1284(8) 0.9077(7) 0.3947(8) 0.081(5) Uani 0.556(19) 1 d . . P D 1
H33A H 0.165338 0.893155 0.352803 0.121 Uiso 0.556(19) 1 calc R U P D 1
H33B H 0.169520 0.947589 0.428498 0.121 Uiso 0.556(19) 1 calc R U P D 1
H33C H 0.053823 0.924382 0.367104 0.121 Uiso 0.556(19) 1 calc R U P D 1
C31B C 0.1500(11) 0.8430(8) 0.4169(9) 0.044(4) Uani 0.444(19) 1 d . . P D 4
H31B H 0.184450 0.858346 0.372502 0.052 Uiso 0.444(19) 1 calc R U P D 4
C32B C 0.0916(11) 0.9073(9) 0.4460(9) 0.085(6) Uani 0.444(19) 1 d . . P D 4
H32D H 0.055357 0.889817 0.487096 0.127 Uiso 0.444(19) 1 calc R U P D 4
H32E H 0.036639 0.928121 0.398429 0.127 Uiso 0.444(19) 1 calc R U P D 4
H32F H 0.145487 0.945159 0.471021 0.127 Uiso 0.444(19) 1 calc R U P D 4
C33B C 0.072(3) 0.791(3) 0.390(3) 0.097(15) Uani 0.444(19) 1 d . U P D 4
H33D H 0.105446 0.748013 0.370211 0.145 Uiso 0.444(19) 1 calc R U P D 4
H33E H 0.013476 0.810342 0.343862 0.145 Uiso 0.444(19) 1 calc R U P D 4
H33F H 0.042051 0.775859 0.435049 0.145 Uiso 0.444(19) 1 calc R U P D 4
C34 C 0.5487(3) 0.8403(2) 0.5326(2) 0.0433(9) Uani 1 1 d . . . . .
H34 H 0.604783 0.803262 0.560804 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5479(4) 0.8425(3) 0.4408(3) 0.0672(13) Uani 1 1 d . . . . .
H35A H 0.501283 0.883030 0.413055 0.101 Uiso 1 1 calc R U . . .
H35B H 0.519113 0.796069 0.414153 0.101 Uiso 1 1 calc R U . . .
H35C H 0.622907 0.849879 0.436684 0.101 Uiso 1 1 calc R U . . .
C36 C 0.5839(4) 0.9147(2) 0.5743(3) 0.0546(11) Uani 1 1 d . . . . .
H36A H 0.654040 0.929421 0.564963 0.082 Uiso 1 1 calc R U . . .
H36B H 0.592375 0.910522 0.633969 0.082 Uiso 1 1 calc R U . . .
H36C H 0.527941 0.951609 0.550499 0.082 Uiso 1 1 calc R U . . .
C37 C 0.4531(3) 0.58995(18) 0.5953(2) 0.0364(8) Uani 1 1 d . . . . .
C38 C 0.4608(3) 0.5590(2) 0.6722(3) 0.0452(9) Uani 1 1 d . . . . .
H38 H 0.517326 0.575639 0.718407 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3891(4) 0.5041(2) 0.6851(3) 0.0639(13) Uani 1 1 d . . . . .
H39 H 0.397450 0.484155 0.738854 0.077 Uiso 1 1 calc R U . . .
C40 C 0.3078(4) 0.4802(2) 0.6195(4) 0.0674(14) Uani 1 1 d . . . . .
H40 H 0.259258 0.442904 0.627342 0.081 Uiso 1 1 calc R U . . .
C41 C 0.2949(4) 0.5092(2) 0.5422(3) 0.0607(12) Uani 1 1 d . . . . .
H41 H 0.237962 0.491952 0.496558 0.073 Uiso 1 1 calc R U . . .
C42 C 0.3664(3) 0.5646(2) 0.5307(3) 0.0506(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 4 0.0700
-3 -11 -2 0.0502
2 -11 1 0.0670
-4 9 -2 0.0879
-7 3 -3 0.1174
-1 9 -7 0.0742
-6 4 8 0.0810
3 -3 8 0.0755
7 -4 -7 0.0761
-6 7 1 0.0948
-4 8 7 0.0745
1 4 10 0.0895
5 -3 5 0.0689
-2 11 5 0.0606
1 9 7 0.0764
1 -10 -6 0.0435
0 -9 -6 0.0575
0 11 3 0.0520
6 6 1 0.0800
-1 11 -2 0.0652
8 0 0 0.0655
0 8 -8 0.0730
5 6 -8 0.0968
-4 -2 10 0.0956
0 4 -10 0.0855
5 1 -10 0.0860
8 -2 -7 0.0780
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 Cl2 120.7(3) . . ?
C37 B1 Cl2 121.4(3) . . ?
C37 B1 C1 117.9(3) . . ?
C2 C1 B1 124.2(3) . . ?
C6 C1 B1 116.7(3) . . ?
C6 C1 C2 119.1(3) . . ?
C1 C2 C7 122.7(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 118.3(3) . . ?
C4 C3 C2 121.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C22 120.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C22 119.0(3) . . ?
C8 C7 C2 120.5(3) . . ?
C12 C7 C2 119.4(3) . . ?
C12 C7 C8 119.9(3) . . ?
C7 C8 C13 122.9(3) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 C13 118.0(3) . . ?
C10 C9 C8 122.8(4) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C16A 136.3(10) . . ?
C9 C10 C16B 112.6(6) . . ?
C11 C10 C16A 104.7(11) . . ?
C11 C10 C16B 129.6(6) . . ?
C10 C11 C12 122.5(4) . . ?
C7 C12 C11 117.9(4) . . ?
C7 C12 C19 121.5(3) . . ?
C11 C12 C19 120.5(3) . . ?
C8 C13 C14 113.4(4) . . ?
C8 C13 C15 110.6(3) . . ?
C14 C13 C15 110.2(4) . . ?
C17A C16A C10 105(2) . . ?
C17A C16A C18A 108(3) . . ?
C18A C16A C10 112(2) . . ?
C17B C16B C10 108.5(9) . . ?
C18B C16B C10 104(3) . . ?
C18B C16B C17B 109(3) . . ?
C12 C19 C20 113.8(3) . . ?
C12 C19 C21 111.1(3) . . ?
C20 C19 C21 109.7(3) . . ?
C23 C22 C6 120.4(3) . . ?
C27 C22 C6 119.1(3) . . ?
C27 C22 C23 120.4(3) . . ?
C22 C23 C28 122.0(3) . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 C28 120.0(3) . . ?
C25 C24 C23 123.3(4) . . ?
C24 C25 C26 117.9(4) . . ?
C24 C25 C31A 110.9(7) . . ?
C24 C25 C31B 133.8(7) . . ?
C26 C25 C31A 131.1(7) . . ?
C26 C25 C31B 107.3(7) . . ?
C25 C26 C27 122.1(4) . . ?
C22 C27 C26 118.4(4) . . ?
C22 C27 C34 121.7(3) . . ?
C26 C27 C34 119.9(4) . . ?
C23 C28 C29 113.2(4) . . ?
C23 C28 C30 110.9(3) . . ?
C30 C28 C29 109.5(3) . . ?
C25 C31A C32A 106.9(12) . . ?
C33A C31A C25 110.0(10) . . ?
C33A C31A C32A 110.3(14) . . ?
C32B C31B C25 101.9(11) . . ?
C33B C31B C25 113(2) . . ?
C33B C31B C32B 106(3) . . ?
C27 C34 C35 113.0(3) . . ?
C27 C34 C36 110.5(3) . . ?
C36 C34 C35 110.7(3) . . ?
C38 C37 B1 117.0(3) . . ?
C38 C37 C42 115.3(4) . . ?
C42 C37 B1 127.5(4) . . ?
C37 C38 C39 123.3(4) . . ?
C40 C39 C38 118.8(5) . . ?
C39 C40 C41 120.8(4) . . ?
C40 C41 C42 119.6(4) . . ?
C37 C42 Br1 121.5(3) . . ?
C37 C42 Cl1 123.9(4) . . ?
C37 C42 C41 122.2(4) . . ?
C41 C42 Br1 116.1(3) . . ?
C41 C42 Cl1 111.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C42 1.908(4) . ?
Cl1 C42 1.805(8) . ?
Cl2 B1 1.698(4) . ?
B1 C1 1.600(5) . ?
B1 C37 1.595(5) . ?
C1 C2 1.411(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.509(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.392(4) . ?
C6 C22 1.507(4) . ?
C7 C8 1.408(5) . ?
C7 C12 1.405(5) . ?
C8 C9 1.393(5) . ?
C8 C13 1.517(5) . ?
C9 C10 1.365(6) . ?
C10 C11 1.390(7) . ?
C10 C16A 1.559(13) . ?
C10 C16B 1.576(9) . ?
C11 C12 1.409(5) . ?
C12 C19 1.521(5) . ?
C13 C14 1.532(6) . ?
C13 C15 1.539(6) . ?
C16A C17A 1.37(4) . ?
C16A C18A 1.50(5) . ?
C16B C17B 1.57(2) . ?
C16B C18B 1.56(8) . ?
C19 C20 1.526(5) . ?
C19 C21 1.534(5) . ?
C22 C23 1.407(5) . ?
C22 C27 1.398(5) . ?
C23 C24 1.395(5) . ?
C23 C28 1.512(6) . ?
C24 C25 1.362(7) . ?
C25 C26 1.384(7) . ?
C25 C31A 1.530(10) . ?
C25 C31B 1.576(12) . ?
C26 C27 1.401(5) . ?
C27 C34 1.524(5) . ?
C28 C29 1.533(5) . ?
C28 C30 1.526(6) . ?
C31A C32A 1.61(3) . ?
C31A C33A 1.50(2) . ?
C31B C32B 1.54(3) . ?
C31B C33B 1.36(4) . ?
C34 C35 1.537(5) . ?
C34 C36 1.535(6) . ?
C37 C38 1.386(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.407(6) . ?
C39 C40 1.357(7) . ?
C40 C41 1.367(7) . ?
C41 C42 1.404(6) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6603 -1.7927 3.5173 -0.1062 -0.2477 0.9630
-2.6377 -10.8176 -1.6302 0.3833 0.9236 0.0089
1.7082 -11.4773 0.6754 0.2990 0.7254 0.6200
-4.1108 9.4541 -1.9991 -0.1816 -0.4449 -0.8770
-6.5214 3.0396 -3.4175 0.0659 0.1506 -0.9864
-0.6306 8.9598 -6.5605 -0.6525 -0.2723 -0.7072
-6.0864 3.7265 8.4191 0.7629 -0.5268 -0.3749
3.0791 -3.1175 8.1925 0.4339 -0.2950 0.8513
6.5905 -4.2033 -7.4163 -0.7141 0.4937 0.4963
-6.3898 7.2841 0.9745 0.2030 -0.3813 -0.9019
-3.8656 7.8449 7.4936 0.4500 -0.8328 -0.3225
0.8088 3.8908 9.5407 0.4323 -0.7945 0.4264
5.4595 -3.1511 5.3370 0.1190 -0.2122 0.9699
-1.6539 10.5491 4.8392 0.0728 -0.9487 -0.3077
1.1006 8.7231 6.5330 0.0774 -0.9871 0.1403
0.7336 -10.1612 -5.5427 -0.0761 0.9843 0.1590
-0.3956 -9.3793 -6.2165 -0.0778 0.9967 -0.0248
0.0332 11.3928 2.8043 -0.1779 -0.9506 -0.2544
6.3737 6.2334 1.3425 -0.4743 -0.6924 0.5438
-0.7383 11.4040 -2.3499 -0.4575 -0.6608 -0.5949
7.8490 -0.0158 0.2728 -0.4330 -0.2382 0.8694
-0.3624 8.0474 -7.5290 -0.7006 -0.1651 -0.6942
5.3302 6.1380 -7.7655 -0.9832 -0.1814 -0.0191
-4.3264 -1.8409 10.3193 0.9532 -0.2835 0.1055
0.3998 3.9400 -10.0041 -0.7728 0.2316 -0.5909
5.4388 0.9813 -9.7724 -0.9561 0.2838 0.0729
7.5527 -1.5234 -6.6419 -0.8036 0.2368 0.5461
