#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:06:31 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569873.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_1569873
loop_
_publ_author_name
'Sindlinger, Marvin'
'Ströbele, Markus'
'Grunenberg, Jörg'
'Bettinger, Holger F.'
_publ_section_title
;
 Accessing unusual heterocycles: ring expansion of benzoborirenes by
 formal cycloaddition reactions.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10478
_journal_page_last               10487
_journal_paper_doi               10.1039/d3sc03433j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H57 B O'
_chemical_formula_sum            'C44 H57 B O'
_chemical_formula_weight         612.767
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-29
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-03-29 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.678(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0778(1)
_cell_length_b                   16.2591(1)
_cell_length_c                   18.6511(2)
_cell_measurement_reflns_used    22789
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      79.6200
_cell_measurement_theta_min      3.6760
_cell_volume                     3734.24(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-ac5-024 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -75.00   0.50    1.00    --  -49.84-126.00 -67.00   66
  2  ω    -70.00 -29.00   0.50    1.00    --  -49.84 126.00   9.00   82
  3  ω     48.00  91.00   0.50    1.00    --   49.84-126.00 -67.00   86
  4  ω    -78.00 -53.00   0.50    3.00    --  -90.00 126.00   9.00   50
  5  ω   -141.00-116.00   0.50    3.00    --  -90.00-126.00 -67.00   50
  6  ω    112.00 137.00   0.50    3.00    --  111.50 126.00   9.00   50
  7  ω     85.00 113.00   0.50    3.00    --  111.50-126.00 -67.00   56
  8  ω   -121.00 -44.00   0.50    1.00    --  -49.84 -57.00-120.00  154
  9  ω    -25.00  20.00   0.50    1.00    --  -49.84  19.00  30.00   90
 10  ω   -118.00 -93.00   0.50    1.00    --  -49.84-125.00  30.00   50
 11  ω    -22.00  20.00   0.50    1.00    --  -49.84  19.00-120.00   84
 12  ω   -117.00 -78.00   0.50    1.00    --  -49.84-125.00 120.00   78
 13  ω    -17.00  21.00   0.50    1.00    --   49.84 -19.00   0.00   76
 14  ω    -20.00  61.00   0.50    1.00    --   49.84 -57.00 120.00  162
 15  ω     45.00  79.00   0.50    1.00    --   49.84 -99.00   0.00   68
 16  ω      0.00  41.00   0.50    1.00    --   49.84 -99.00   0.00   82
 17  ω   -111.00 -83.00   0.50    3.00    --  -90.00   0.00 150.00   56
 18  ω    108.00 133.00   0.50    3.00    --  111.50 -81.00 -36.50   50
 19  ω     72.00  98.00   0.50    3.00    --  111.50 -99.00 -38.55   52
 20  ω     44.00 108.00   0.50    3.00    --  111.50-111.00-168.23  128
 21  ω     41.00 106.00   0.50    3.00    --  111.50 -94.00-120.00  130
 22  ω     50.00  86.00   0.50    3.00    --  111.50 -94.00 -60.00   72
 23  ω     42.00  68.00   0.50    3.00    --  111.50 -99.00 -38.55   52
 24  ω     41.00  92.00   0.50    3.00    --  111.50 -81.00 -36.50  102
 25  ω    141.00 171.00   0.50    3.00    --  111.50 125.00 -30.00   60
 26  ω     72.00 107.00   0.50    3.00    --  111.50-105.00 -63.71   70
 27  ω     61.00 104.00   0.50    3.00    --  111.50 -94.00 -90.00   86
 28  ω     72.00 108.00   0.50    3.00    --  111.50-108.00  31.03   72
 29  ω     42.00  68.00   0.50    3.00    --  111.50 -77.00-180.00   52
 30  ω    100.00 143.00   0.50    3.00    --  111.50 125.00-120.00   86
 31  ω     68.00 117.00   0.50    3.00    --  111.50   0.00  30.00   98
 32  ω     96.00 141.00   0.50    3.00    --  111.50 125.00  90.00   90
 33  ω     56.00 105.00   0.50    3.00    --  111.50 -99.00 139.02   98
 34  ω    111.00 175.00   0.50    3.00    --  111.50  30.00 -90.00  128
 35  ω     55.00 106.00   0.50    3.00    --  111.50-125.00   0.00  102
 36  ω    141.00 178.00   0.50    3.00    --  111.50  77.00-180.00   74
 37  ω    153.00 178.00   0.50    3.00    --  111.50  77.00 -60.00   50
 38  ω     43.00  68.00   0.50    3.00    --  111.50-105.00 -63.71   50
 39  ω     44.00  69.00   0.50    3.00    --  111.50 -61.00-120.00   50
 40  ω    117.00 143.00   0.50    3.00    --  111.50  61.00  90.00   52
 41  ω     97.00 147.00   0.50    3.00    --  111.50  77.00 -30.00  100
 42  ω     55.00 106.00   0.50    3.00    --  111.50 -94.00-150.00  102
 43  ω    130.00 156.00   0.50    3.00    --  111.50  45.00 120.00   52
 44  ω     91.00 117.00   0.50    3.00    --  111.50   0.00-180.00   52
 45  ω     48.00  73.00   0.50    3.00    --  111.50 -77.00 -30.00   50
 46  ω     41.00 106.00   0.50    3.00    --  111.50 -94.00  60.00  130
 47  ω    108.00 137.00   0.50    3.00    --  111.50  61.00-150.00   58
 48  ω     77.00 106.00   0.50    3.00    --  111.50 -94.00-180.00   58
 49  ω     46.00  74.00   0.50    3.00    --  111.50-125.00 150.00   56
 50  ω     77.00 107.00   0.50    3.00    --  111.50-125.00 150.00   60
 51  ω     45.00  94.00   0.50    3.00    --  111.50 -84.00 -47.27   98
 52  ω    106.00 178.00   0.50    3.00    --  111.50  61.00  60.00  144
 53  ω    104.00 178.00   0.50    3.00    --  111.50  45.00-120.00  148
 54  ω    145.00 170.00   0.50    3.00    --  111.50  15.00 120.00   50
 55  ω     41.00  66.00   0.50    3.00    --  111.50 -94.00  30.00   50
 56  ω    118.00 177.00   0.50    3.00    --  111.50 125.00 -90.00  118
 57  ω     93.00 118.00   0.50    3.00    --  111.50  77.00  30.00   50
 58  ω    146.00 172.00   0.50    3.00    --  111.50  77.00  30.00   52
 59  ω     45.00  75.00   0.50    3.00    --  111.50 -77.00  30.00   60
 60  ω     44.00  69.00   0.50    3.00    --  111.50-125.00-120.00   50
 61  ω     86.00 111.00   0.50    3.00    --  111.50-125.00-120.00   50
 62  ω     60.00 107.00   0.50    3.00    --  111.50-125.00 -90.00   94
 63  ω    107.00 135.00   0.50    3.00    --  111.50  61.00   0.00   56
 64  ω    141.00 172.00   0.50    3.00    --  111.50  61.00   0.00   62
 65  ω     97.00 122.00   0.50    3.00    --  111.50  77.00-180.00   50
 66  ω     52.00 109.00   0.50    3.00    --  111.50 -81.00  60.95  114
 67  ω     99.00 141.00   0.50    3.00    --  111.50  77.00 -60.00   84
 68  ω     41.00  66.00   0.50    3.00    --  111.50 -61.00-150.00   50
 69  ω     64.00  90.00   0.50    3.00    --  111.50 -86.00 -82.00   52
 70  ω     58.00 106.00   0.50    3.00    --  111.50 -94.00   0.00   96
 71  ω     41.00  96.00   0.50    3.00    --  111.50 -77.00   0.00  110
 72  ω     43.00  68.00   0.50    3.00    --  111.50-125.00  30.00   50
 73  ω     43.00  71.00   0.50    3.00    --  111.50 -77.00-120.00   56
 74  ω     50.00  76.00   0.50    3.00    --  111.50 -94.00 150.00   52
 75  ω     86.00 111.00   0.50    3.00    --  111.50-125.00 -60.00   50
 76  ω    111.00 161.00   0.50    3.00    --  111.50  30.00  60.00  100
 77  ω    141.00 177.00   0.50    3.00    --  111.50 114.00 143.61   72
 78  ω    123.00 149.00   0.50    3.00    --  111.50  61.00-120.00   52
 79  ω    101.00 126.00   0.50    3.00    --  111.50  61.00 120.00   50
 80  ω    132.00 168.00   0.50    3.00    --  111.50  61.00 120.00   72
 81  ω     93.00 118.00   0.50    3.00    --  111.50 -86.00 -82.00   50
 82  ω     47.00  72.00   0.50    3.00    --  111.50-125.00 124.13   50
 83  ω     69.00  95.00   0.50    3.00    --  111.50   0.00 120.00   52
 84  ω     70.00  96.00   0.50    3.00    --  111.50 -77.00  60.00   52
 85  ω     63.00  89.00   0.50    3.00    --  111.50 -77.00 120.00   52
 86  ω    117.00 143.00   0.50    3.00    --  111.50  15.00 120.00   52
 87  ω     44.00  70.00   0.50    3.00    --  111.50-117.00  38.82   52
 88  ω     46.00  74.00   0.50    3.00    --  111.50-125.00-180.00   56
 89  ω    113.00 139.00   0.50    3.00    --  111.50  30.00-120.00   52
 90  ω    143.00 178.00   0.50    3.00    --  111.50  30.00  90.00   70
 91  ω    105.00 154.00   0.50    3.00    --  111.50  45.00  60.00   98
 92  ω    115.00 160.00   0.50    3.00    --  111.50  61.00 -90.00   90
 93  ω     98.00 132.00   0.50    3.00    --  111.50  77.00 150.00   68
 94  ω     83.00 109.00   0.50    3.00    --  111.50 -80.00 179.80   52
 95  ω     62.00 110.00   0.50    3.00    --  111.50 -81.00  -6.14   96
 96  ω     42.00  74.00   0.50    3.00    --  111.50 -63.00 175.40   64
 97  ω    102.00 134.00   0.50    3.00    --  111.50 -84.00 -47.27   64
 98  ω     46.00  95.00   0.50    3.00    --  111.50 -94.00 120.00   98
 99  ω    -79.00 -42.00   0.50    1.00    --  -49.84 -45.00 -44.36   74
100  ω    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00  30.00   52
101  ω    -64.00 -38.00   0.50    1.00    --  -49.84 -57.00 150.00   52
102  ω    -67.00 -31.00   0.50    1.00    --  -49.84 -77.00 -60.00   72
103  ω    -55.00 -30.00   0.50    1.00    --  -49.84 -77.00 120.00   50
104  ω   -103.00 -75.00   0.50    1.00    --  -49.84 -77.00 150.00   56
105  ω   -117.00 -46.00   0.50    1.00    --  -49.84 -19.00  60.00  142
106  ω    -58.00 -30.00   0.50    1.00    --  -49.84 -77.00 -90.00   56
107  ω    -57.00 -31.00   0.50    1.00    --  -49.84 -77.00   0.00   52
108  ω   -100.00 -49.00   0.50    1.00    --  -49.84 -19.00 -90.00  102
109  ω    -69.00 -31.00   0.50    1.00    --  -49.84 -77.00 150.00   76
110  ω    -82.00 -43.00   0.50    1.00    --  -49.84 -41.00  14.57   78
111  ω    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00 -30.00   52
112  ω    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00-180.00   52
113  ω    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00-150.00   52
114  ω    -60.00 -30.00   0.50    1.00    --  -49.84 -77.00  90.00   60
115  ω    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00  60.00   52
116  ω    -56.00 -30.00   0.50    1.00    --  -49.84 -77.00-120.00   52
117  ω    -70.00 -44.00   0.50    1.00    --  -49.84 -37.00  30.00   52
118  ω    -72.00 -44.00   0.50    1.00    --  -49.84 -37.00-120.00   56
119  ω    -94.00 -44.00   0.50    1.00    --  -49.84 -37.00-180.00  100
120  ω    -99.00 -73.00   0.50    3.00    --  -90.00 -71.00-138.65   52
121  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00 124.10   52
122  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00-154.71   52
123  ω    -97.00 -71.00   0.50    3.00    --  -90.00 -76.00 -99.84   52
124  ω    -97.00 -71.00   0.50    3.00    --  -90.00 -75.00 111.61   52
125  ω    -98.00 -73.00   0.50    3.00    --  -90.00 -70.00 162.72   50
126  ω   -108.00 -72.00   0.50    3.00    --  -90.00 -73.00 146.66   72
127  ω    -97.00 -71.00   0.50    3.00    --  -90.00 -77.00-164.62   52
128  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00-142.89   52
129  ω   -158.00-132.00   0.50    3.00    --  -90.00 -76.00 -99.84   52
130  ω   -144.00-118.00   0.50    3.00    --  -90.00 -75.00 111.61   52
131  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00  90.00   52
132  ω    -95.00 -70.00   0.50    3.00    --  -90.00 -77.00 -17.94   50
133  ω   -152.00-126.00   0.50    3.00    --  -90.00 -76.00 162.45   52
134  ω    -95.00 -70.00   0.50    3.00    --  -90.00 -77.00  18.84   50
135  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00-180.00   52
136  ω    -97.00 -71.00   0.50    3.00    --  -90.00 -76.00   6.99   52
137  ω    -97.00 -72.00   0.50    3.00    --  -90.00 -72.00 -78.10   50
138  ω    -97.00 -71.00   0.50    3.00    --  -90.00 -75.00  21.02   52
139  ω    -98.00 -73.00   0.50    3.00    --  -90.00 -70.00  30.53   50
140  ω    -98.00 -71.00   0.50    3.00    --  -90.00 -77.00-172.29   54
141  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00-120.00   52
142  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00 -90.00   52
143  ω    -96.00 -71.00   0.50    3.00    --  -90.00 -75.00  54.97   50
144  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00 -60.00   52
145  ω    -98.00 -72.00   0.50    3.00    --  -90.00 -73.00  64.19   52
146  ω    -99.00 -73.00   0.50    3.00    --  -90.00 -71.00  69.64   52
147  ω    -99.00 -73.00   0.50    3.00    --  -90.00 -73.00 -85.94   52
148  ω   -106.00 -72.00   0.50    3.00    --  -90.00 -76.00 162.45   68
149  ω    -99.00 -74.00   0.50    3.00    --  -90.00 -68.00  86.65   50
150  ω    -97.00 -71.00   0.50    3.00    --  -90.00 -75.00-111.69   52
151  ω    -98.00 -72.00   0.50    3.00    --  -90.00 -74.00 102.99   52
152  ω   -147.00-121.00   0.50    3.00    --  -90.00 -77.00-142.89   52
153  ω    -95.00 -70.00   0.50    3.00    --  -90.00 -77.00 -50.38   50
154  ω    -96.00 -71.00   0.50    3.00    --  -90.00 -76.00 136.84   50
155  ω    -97.00 -72.00   0.50    3.00    --  -90.00 -74.00 -40.51   50
156  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00   0.00   52
157  ω    -96.00 -70.00   0.50    3.00    --  -90.00 -77.00 -30.00   52
158  ω   -140.00-114.00   0.50    3.00    --  -90.00 -77.00  18.84   52
159  ω    100.00 126.00   0.50    3.00    --  111.50  61.00  30.00   52
160  ω     98.00 124.00   0.50    3.00    --  111.50  61.00-120.00   52
161  ω     93.00 144.00   0.50    3.00    --  111.50  77.00  60.00  102
162  ω    132.00 172.00   0.50    3.00    --  111.50  15.00-180.00   80
163  ω     92.00 149.00   0.50    3.00    --  111.50  77.00 120.00  114
164  ω    138.00 173.00   0.50    3.00    --  111.50  61.00-150.00   70
165  ω     98.00 124.00   0.50    3.00    --  111.50  61.00-150.00   52
166  ω     81.00 106.00   0.50    3.00    --  111.50 -94.00  90.00   50
167  ω    141.00 167.00   0.50    3.00    --  111.50  61.00 -60.00   52
168  ω     42.00  69.00   0.50    3.00    --  111.50 -94.00  90.00   54
169  ω     98.00 124.00   0.50    3.00    --  111.50  61.00 -60.00   52
170  ω     95.00 159.00   0.50    3.00    --  111.50 125.00-150.00  128
171  ω     93.00 119.00   0.50    3.00    --  111.50  77.00-120.00   52
172  ω     98.00 142.00   0.50    3.00    --  111.50  61.00   0.00   88
173  ω     93.00 151.00   0.50    3.00    --  111.50  77.00  90.00  116
174  ω     92.00 151.00   0.50    3.00    --  111.50  77.00   0.00  118
175  ω     92.00 118.00   0.50    3.00    --  111.50  77.00 150.00   52
176  ω    146.00 172.00   0.50    3.00    --  111.50  77.00 -30.00   52
177  ω    135.00 177.00   0.50    3.00    --  111.50  77.00 -90.00   84
178  ω     92.00 125.00   0.50    3.00    --  111.50  77.00 -90.00   66
179  ω    136.00 168.00   0.50    3.00    --  111.50  61.00 -30.00   64
180  ω    127.00 174.00   0.50    3.00    --  111.50  30.00 -30.00   94
181  ω    112.00 138.00   0.50    3.00    --  111.50 125.00-180.00   52
182  ω     99.00 125.00   0.50    3.00    --  111.50  61.00 -30.00   52
183  ω     48.00  73.00   0.50    3.00    --  111.50-125.00 -90.00   50
184  ω     92.00 118.00   0.50    3.00    --  111.50  77.00 -30.00   52
185  ω    140.00 168.00   0.50    3.00    --  111.50  61.00 150.00   56
186  ω    100.00 136.00   0.50    3.00    --  111.50  61.00 150.00   72
187  ω    123.00 149.00   0.50    3.00    --  111.50  77.00 150.00   52
188  ω     92.00 117.00   0.50    3.00    --  111.50  77.00 -60.00   50
189  ω    153.00 178.00   0.50    3.00    --  111.50  61.00  90.00   50
190  ω     98.00 124.00   0.50    3.00    --  111.50  61.00  90.00   52
191  ω    136.00 162.00   0.50    3.00    --  111.50  77.00-150.00   52
192  ω     47.00  73.00   0.50    3.00    --  111.50-125.00 -30.00   52
193  ω     93.00 119.00   0.50    3.00    --  111.50  77.00-150.00   52
194  ω    139.00 171.00   0.50    3.00    --  111.50  45.00-180.00   64
195  ω    128.00 167.00   0.50    3.00    --  111.50  63.00-176.13   78
196  ω    110.00 136.00   0.50    3.00    --  111.50  45.00-180.00   52
197  ω     98.00 124.00   0.50    3.00    --  111.50  61.00 -90.00   52
198  ω     98.00 123.00   0.50    3.00    --  111.50  63.00-176.13   50
199  ω    142.00 176.00   0.50    3.00    --  111.50  61.00  30.00   68
;
_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      0.0074150000
_diffrn_orient_matrix_UB_12      -0.0827699000
_diffrn_orient_matrix_UB_13      0.0416471000
_diffrn_orient_matrix_UB_21      0.0288590000
_diffrn_orient_matrix_UB_22      0.0457494000
_diffrn_orient_matrix_UB_23      0.0765920000
_diffrn_orient_matrix_UB_31      -0.1215127000
_diffrn_orient_matrix_UB_32      0.0058547000
_diffrn_orient_matrix_UB_33      -0.0096928000
_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  0.0229
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9912
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            178302
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9912
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.97
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             1339.626
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.1616
_refine_diff_density_min         -0.1742
_refine_diff_density_rms         0.0162
_refine_ls_d_res_high            0.7829
_refine_ls_d_res_low             12.1961
_refine_ls_goodness_of_fit_ref   1.1036
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     928
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1036
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0108P)²+0.2141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -10
_reflns_number_gt                7726
_reflns_number_total             8080
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc03433j2.cif
_cod_data_source_block           MS185
_cod_depositor_comments
'Adding full bibliography for 1569871--1569873.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1569873
_chemical_oxdiff_formula         'B C44 H57 O'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.716
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-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_refinement_flags_posn
O1 O 0.30908(2) 0.441071(19) 0.597462(17) 0.02669(7) Uani 1.000000 .
C1 C 0.42651(3) 0.37119(3) 0.54527(2) 0.02218(9) Uani 1.000000 .
C2 C 0.50132(4) 0.32098(3) 0.52776(3) 0.02844(10) Uani 1.000000 .
H2 H 0.5448(5) 0.2741(4) 0.5675(3) 0.0447(15) Uani 1.000000 .
C3 C 0.51853(5) 0.33129(4) 0.45865(3) 0.03847(12) Uani 1.000000 .
H3 H 0.5764(6) 0.2924(5) 0.4444(4) 0.066(2) Uani 1.000000 .
C4 C 0.46095(5) 0.39128(4) 0.40694(3) 0.04369(14) Uani 1.000000 .
H4 H 0.4750(6) 0.3989(5) 0.3526(4) 0.079(2) Uani 1.000000 .
C5 C 0.38452(5) 0.44087(4) 0.42291(3) 0.04001(13) Uani 1.000000 .
H5 H 0.3391(6) 0.4862(4) 0.3815(4) 0.069(2) Uani 1.000000 .
C6 C 0.36827(4) 0.42983(3) 0.49229(2) 0.02804(10) Uani 1.000000 .
C7 C 0.28956(4) 0.47424(3) 0.52185(3) 0.03172(11) Uani 1.000000 .
H7 H 0.3068(5) 0.5412(3) 0.5286(4) 0.0536(18) Uani 1.000000 .
C8 C 0.17127(5) 0.45941(5) 0.47393(4) 0.04544(14) Uani 1.000000 .
H8a H 0.1550(5) 0.3943(5) 0.4716(4) 0.064(2) Uani 1.000000 .
H8b H 0.1170(6) 0.4895(5) 0.4994(5) 0.073(2) Uani 1.000000 .
H8c H 0.1568(6) 0.4811(5) 0.4146(4) 0.081(3) Uani 1.000000 .
C9 C 0.41257(3) 0.32497(2) 0.68739(2) 0.01534(7) Uani 1.000000 .
C10 C 0.51207(3) 0.33094(2) 0.74786(2) 0.01437(7) Uani 1.000000 .
C11 C 0.53784(3) 0.27297(2) 0.80681(2) 0.01657(8) Uani 1.000000 .
H11 H 0.6148(4) 0.2783(3) 0.8526(3) 0.0333(13) Uani 1.000000 .
C12 C 0.46578(3) 0.21053(3) 0.80776(2) 0.01859(8) Uani 1.000000 .
H12 H 0.4874(4) 0.1659(3) 0.8530(3) 0.0372(14) Uani 1.000000 .
C13 C 0.36490(3) 0.20716(3) 0.75056(2) 0.01884(8) Uani 1.000000 .
H13 H 0.3065(4) 0.1610(3) 0.7522(3) 0.0373(14) Uani 1.000000 .
C14 C 0.33763(3) 0.26377(2) 0.69067(2) 0.01622(8) Uani 1.000000 .
C15 C 0.58906(3) 0.40194(2) 0.75802(2) 0.01471(7) Uani 1.000000 .
C16 C 0.69387(3) 0.39046(2) 0.75420(2) 0.01616(7) Uani 1.000000 .
C17 C 0.77110(3) 0.45290(2) 0.77969(2) 0.01890(8) Uani 1.000000 .
H17 H 0.8524(4) 0.4425(3) 0.7781(3) 0.0359(14) Uani 1.000000 .
C18 C 0.74734(3) 0.52680(2) 0.80826(2) 0.01811(8) Uani 1.000000 .
C19 C 0.64151(3) 0.53910(2) 0.80751(2) 0.01854(8) Uani 1.000000 .
H19 H 0.6215(4) 0.5973(3) 0.8290(3) 0.0357(14) Uani 1.000000 .
C20 C 0.56162(3) 0.47843(2) 0.78297(2) 0.01646(8) Uani 1.000000 .
C21 C 0.72704(3) 0.31206(3) 0.72343(2) 0.01918(8) Uani 1.000000 .
H21 H 0.6547(4) 0.2740(3) 0.7001(3) 0.0302(12) Uani 1.000000 .
C22 C 0.77107(4) 0.33102(3) 0.65868(3) 0.02822(10) Uani 1.000000 .
H22a H 0.7130(5) 0.3656(4) 0.6131(4) 0.0498(17) Uani 1.000000 .
H22b H 0.8457(5) 0.3666(4) 0.6789(4) 0.0526(17) Uani 1.000000 .
H22c H 0.7883(6) 0.2744(4) 0.6340(4) 0.0560(18) Uani 1.000000 .
C23 C 0.81113(4) 0.26304(3) 0.78613(3) 0.02741(10) Uani 1.000000 .
H23a H 0.8826(5) 0.2996(4) 0.8135(4) 0.0511(17) Uani 1.000000 .
H23b H 0.7787(5) 0.2425(4) 0.8295(4) 0.0518(17) Uani 1.000000 .
H23c H 0.8374(5) 0.2083(4) 0.7633(4) 0.0520(17) Uani 1.000000 .
C24 C 0.83419(3) 0.59079(3) 0.84269(2) 0.02237(9) Uani 1.000000 .
H24 H 0.7919(4) 0.6491(3) 0.8437(3) 0.0396(14) Uani 1.000000 .
C25 C 0.90927(4) 0.60404(4) 0.79661(3) 0.03214(10) Uani 1.000000 .
H25a H 0.9574(5) 0.5514(4) 0.7981(4) 0.0502(17) Uani 1.000000 .
H25b H 0.8630(5) 0.6174(5) 0.7372(4) 0.060(2) Uani 1.000000 .
H25c H 0.9657(5) 0.6552(4) 0.8193(4) 0.0550(18) Uani 1.000000 .
C26 C 0.89896(5) 0.56824(4) 0.92511(3) 0.03530(11) Uani 1.000000 .
H26a H 0.8457(6) 0.5609(5) 0.9589(4) 0.061(2) Uani 1.000000 .
H26b H 0.9406(6) 0.5100(4) 0.9264(4) 0.0595(19) Uani 1.000000 .
H26c H 0.9595(5) 0.6153(4) 0.9515(4) 0.064(2) Uani 1.000000 .
C27 C 0.44995(3) 0.49422(3) 0.78879(3) 0.02128(8) Uani 1.000000 .
H27 H 0.3913(4) 0.4562(4) 0.7464(4) 0.0492(17) Uani 1.000000 .
C28 C 0.41141(5) 0.58271(4) 0.77283(5) 0.04509(15) Uani 1.000000 .
H28a H 0.4621(7) 0.6283(5) 0.8159(8) 0.130(5) Uani 1.000000 .
H28b H 0.4117(7) 0.5983(6) 0.7199(5) 0.095(3) Uani 1.000000 .
H28c H 0.3274(5) 0.5873(4) 0.7702(5) 0.071(2) Uani 1.000000 .
C29 C 0.44633(5) 0.46731(5) 0.86575(4) 0.04375(14) Uani 1.000000 .
H29a H 0.4714(8) 0.4011(5) 0.8776(5) 0.105(4) Uani 1.000000 .
H29b H 0.4926(6) 0.5064(4) 0.9027(4) 0.058(2) Uani 1.000000 .
H29c H 0.3649(6) 0.4778(5) 0.8700(5) 0.080(3) Uani 1.000000 .
C30 C 0.22612(3) 0.25979(2) 0.63219(2) 0.01712(8) Uani 1.000000 .
C31 C 0.14153(3) 0.30636(3) 0.64307(2) 0.02093(8) Uani 1.000000 .
C32 C 0.03643(3) 0.29879(3) 0.59071(2) 0.02194(9) Uani 1.000000 .
H32 H -0.0288(4) 0.3340(4) 0.5992(3) 0.0410(15) Uani 1.000000 .
C33 C 0.01298(3) 0.24714(3) 0.52753(2) 0.01870(8) Uani 1.000000 .
C34 C 0.09838(3) 0.20281(3) 0.51728(2) 0.01934(8) Uani 1.000000 .
H34 H 0.0806(4) 0.1626(4) 0.4678(3) 0.0369(14) Uani 1.000000 .
C35 C 0.20470(3) 0.20815(2) 0.56830(2) 0.01696(8) Uani 1.000000 .
C36 C 0.16165(4) 0.36296(3) 0.71144(3) 0.02883(10) Uani 1.000000 .
H36 H 0.2493(4) 0.3712(4) 0.7372(4) 0.0536(18) Uani 1.000000 .
C37 C 0.11107(6) 0.44803(4) 0.69002(4) 0.04279(13) Uani 1.000000 .
H37a H 0.1384(8) 0.4760(5) 0.6470(5) 0.082(3) Uani 1.000000 .
H37b H 0.0220(6) 0.4449(5) 0.6679(4) 0.073(2) Uani 1.000000 .
H37c H 0.1329(6) 0.4883(4) 0.7398(4) 0.068(2) Uani 1.000000 .
C38 C 0.12158(6) 0.32320(5) 0.77153(3) 0.04498(14) Uani 1.000000 .
H38a H 0.0331(7) 0.3118(5) 0.7478(4) 0.074(2) Uani 1.000000 .
H38b H 0.1619(8) 0.2644(5) 0.7907(4) 0.083(3) Uani 1.000000 .
H38c H 0.1365(7) 0.3637(5) 0.8209(4) 0.077(2) Uani 1.000000 .
C39 C -0.10169(3) 0.23630(3) 0.47198(2) 0.02106(8) Uani 1.000000 .
H39 H -0.0945(4) 0.2146(3) 0.4182(3) 0.0346(13) Uani 1.000000 .
C40 C -0.16723(4) 0.31599(4) 0.45566(3) 0.03142(10) Uani 1.000000 .
H40a H -0.1851(5) 0.3382(4) 0.5051(4) 0.0545(18) Uani 1.000000 .
H40b H -0.1242(5) 0.3642(4) 0.4383(4) 0.0558(18) Uani 1.000000 .
H40c H -0.2446(5) 0.3068(4) 0.4105(4) 0.0589(19) Uani 1.000000 .
C41 C -0.16199(4) 0.16978(4) 0.50011(3) 0.03226(11) Uani 1.000000 .
H41a H -0.1193(6) 0.1116(4) 0.5077(4) 0.0564(18) Uani 1.000000 .
H41b H -0.1692(5) 0.1872(4) 0.5547(4) 0.0572(19) Uani 1.000000 .
H41c H -0.2433(5) 0.1593(5) 0.4595(4) 0.065(2) Uani 1.000000 .
C42 C 0.29412(3) 0.15697(3) 0.55497(2) 0.01876(8) Uani 1.000000 .
H42 H 0.3716(4) 0.1828(3) 0.5906(3) 0.0323(13) Uani 1.000000 .
C43 C 0.29142(4) 0.15992(4) 0.47242(3) 0.02632(9) Uani 1.000000 .
H43a H 0.2216(5) 0.1278(4) 0.4341(3) 0.0482(16) Uani 1.000000 .
H43b H 0.2893(5) 0.2230(4) 0.4529(3) 0.0505(17) Uani 1.000000 .
H43c H 0.3635(5) 0.1304(4) 0.4672(3) 0.0515(18) Uani 1.000000 .
C44 C 0.28911(4) 0.06772(3) 0.57969(3) 0.02932(10) Uani 1.000000 .
H44a H 0.2953(6) 0.0644(4) 0.6397(4) 0.0539(18) Uani 1.000000 .
H44b H 0.2133(5) 0.0401(4) 0.5455(4) 0.0525(17) Uani 1.000000 .
H44c H 0.3556(5) 0.0312(4) 0.5727(4) 0.0529(17) Uani 1.000000 .
B1 B 0.38446(4) 0.37966(3) 0.61359(3) 0.01895(9) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00963 0.00408 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -4 -5 0.0795
-7 4 7 0.1092
1 7 9 0.0404
0 -7 -8 0.0420
-1 7 -8 0.0525
-8 -4 7 0.0998
0 -7 8 0.0450
2 7 -9 0.0549
6 4 5 0.0781
0 4 -11 0.0433
-5 3 -6 0.0904
0 9 -5 0.0460
-6 -6 6 0.0847
8 4 -5 0.0785
8 -1 -2 0.0824
-6 -8 3 0.0799
-4 9 0 0.0839
-1 9 6 0.0522
5 7 3 0.0661
1 0 11 0.0453
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
B1 O1 C7 111.37(4) . . ?
C6 C1 C2 119.43(4) . . ?
B1 C1 C2 135.51(4) . . ?
B1 C1 C6 105.05(4) . . ?
C3 C2 C1 119.43(5) . . ?
C4 C3 C2 120.34(6) . . ?
C5 C4 C3 120.96(5) . . ?
C6 C5 C4 118.01(5) . . ?
C5 C6 C1 121.81(5) . . ?
C7 C6 C1 110.17(4) . . ?
C7 C6 C5 128.01(5) . . ?
C6 C7 O1 105.04(3) . . ?
C8 C7 O1 108.86(5) . . ?
C8 C7 C6 113.20(5) . . ?
C14 C9 C10 118.75(3) . . ?
B1 C9 C10 122.79(3) . . ?
B1 C9 C14 118.33(3) . . ?
C11 C10 C9 119.68(3) . . ?
C15 C10 C9 123.58(3) . . ?
C15 C10 C11 116.39(3) . . ?
C12 C11 C10 121.12(4) . . ?
C13 C12 C11 119.43(4) . . ?
C14 C13 C12 120.53(4) . . ?
C13 C14 C9 120.30(3) . . ?
C30 C14 C9 121.19(3) . . ?
C30 C14 C13 118.47(3) . . ?
C16 C15 C10 120.95(3) . . ?
C20 C15 C10 118.92(3) . . ?
C20 C15 C16 119.45(3) . . ?
C17 C16 C15 119.37(4) . . ?
C21 C16 C15 122.45(3) . . ?
C21 C16 C17 118.18(3) . . ?
C18 C17 C16 121.92(4) . . ?
C19 C18 C17 117.98(4) . . ?
C24 C18 C17 121.56(4) . . ?
C24 C18 C19 120.40(4) . . ?
C20 C19 C18 122.17(4) . . ?
C19 C20 C15 118.92(3) . . ?
C27 C20 C15 121.80(3) . . ?
C27 C20 C19 119.15(4) . . ?
C22 C21 C16 111.05(4) . . ?
C23 C21 C16 111.78(3) . . ?
C23 C21 C22 110.01(4) . . ?
C25 C24 C18 113.08(4) . . ?
C26 C24 C18 110.12(4) . . ?
C26 C24 C25 110.93(4) . . ?
C28 C27 C20 114.10(4) . . ?
C29 C27 C20 110.82(4) . . ?
C29 C27 C28 110.14(5) . . ?
C31 C30 C14 119.34(3) . . ?
C35 C30 C14 120.62(3) . . ?
C35 C30 C31 120.01(3) . . ?
C32 C31 C30 119.11(4) . . ?
C36 C31 C30 121.49(4) . . ?
C36 C31 C32 119.38(4) . . ?
C33 C32 C31 121.88(4) . . ?
C34 C33 C32 117.93(4) . . ?
C39 C33 C32 122.14(4) . . ?
C39 C33 C34 119.91(4) . . ?
C35 C34 C33 122.22(4) . . ?
C34 C35 C30 118.84(4) . . ?
C42 C35 C30 121.32(3) . . ?
C42 C35 C34 119.83(3) . . ?
C37 C36 C31 113.01(4) . . ?
C38 C36 C31 110.66(4) . . ?
C38 C36 C37 110.43(5) . . ?
C40 C39 C33 113.37(4) . . ?
C41 C39 C33 110.62(4) . . ?
C41 C39 C40 110.39(4) . . ?
C43 C42 C35 112.88(3) . . ?
C44 C42 C35 110.84(3) . . ?
C44 C42 C43 110.14(4) . . ?
C1 B1 O1 108.24(4) . . ?
C9 B1 O1 123.02(4) . . ?
C9 B1 C1 128.57(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
O1 C7 1.4500(6) . ?
O1 B1 1.3637(5) . ?
C1 C2 1.3947(6) . ?
C1 C6 1.3996(6) . ?
C1 B1 1.5547(6) . ?
C2 C3 1.3912(7) . ?
C3 C4 1.3998(9) . ?
C4 C5 1.3923(9) . ?
C5 C6 1.3918(7) . ?
C6 C7 1.5057(7) . ?
C7 C8 1.5228(7) . ?
C9 C10 1.4094(5) . ?
C9 C14 1.4124(5) . ?
C9 B1 1.5746(6) . ?
C10 C11 1.4004(5) . ?
C10 C15 1.5012(5) . ?
C11 C12 1.3894(5) . ?
C12 C13 1.3906(6) . ?
C13 C14 1.3978(6) . ?
C14 C30 1.4997(5) . ?
C15 C16 1.4089(5) . ?
C15 C20 1.4158(5) . ?
C16 C17 1.3976(5) . ?
C16 C21 1.5198(5) . ?
C17 C18 1.3913(6) . ?
C18 C19 1.3939(5) . ?
C18 C24 1.5145(5) . ?
C19 C20 1.3971(5) . ?
C20 C27 1.5222(5) . ?
C21 C22 1.5340(6) . ?
C21 C23 1.5317(6) . ?
C24 C25 1.5224(6) . ?
C24 C26 1.5290(6) . ?
C27 C28 1.5204(7) . ?
C27 C29 1.5166(7) . ?
C30 C31 1.4105(5) . ?
C30 C35 1.4067(5) . ?
C31 C32 1.3978(5) . ?
C31 C36 1.5219(6) . ?
C32 C33 1.3945(6) . ?
C33 C34 1.3954(5) . ?
C33 C39 1.5189(5) . ?
C34 C35 1.3982(5) . ?
C35 C42 1.5224(5) . ?
C36 C37 1.5272(8) . ?
C36 C38 1.5311(8) . ?
C39 C40 1.5265(6) . ?
C39 C41 1.5315(7) . ?
C42 C43 1.5287(6) . ?
C42 C44 1.5307(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
-5.4763 -4.4481 -4.6365 0.1345 -0.7167 0.6843
-7.4876 3.8884 6.9398 -0.0883 0.4933 0.8653
0.6333 6.5587 8.5865 -0.1806 0.9760 -0.1218
0.2496 -7.2300 -8.4175 0.2497 -0.9683 0.0089
-0.9715 7.3378 -7.6218 -0.9320 -0.2761 0.2349
-7.6129 -3.5270 6.9681 0.5257 0.1526 0.8369
-0.0987 -7.4219 8.1513 0.9531 0.2819 -0.1105
1.5179 7.3500 -8.6532 -0.9575 -0.2827 -0.0575
5.6196 3.8407 4.7714 -0.0775 0.7033 -0.7066
0.0686 4.1019 -10.5363 -0.7778 -0.6174 0.1178
-5.0419 3.3970 -5.9817 -0.5677 -0.4482 0.6905
-0.0394 9.3692 -5.2283 -0.9935 0.0271 0.1103
-6.3453 -6.4544 6.0141 0.7377 -0.0178 0.6749
7.8153 3.9167 -5.1504 -0.4807 0.0103 -0.8768
8.3136 -1.4679 -2.3257 0.0863 -0.0054 -0.9963
-5.8475 -7.6492 3.0958 0.7187 -0.2816 0.6358
-3.6912 9.3531 -0.0358 -0.8030 0.3186 0.5036
-0.7284 8.8950 6.4058 -0.4749 0.8766 0.0785
4.8918 6.8125 3.3676 -0.3873 0.7108 -0.5872
0.5182 0.1467 11.1286 0.4552 0.8740 -0.1700
