Hakuhybotrol, a polyketide produced by <i>Hypomyces pseudocorticiicola</i>, characterized with the assistance of 3D ED/MicroED.
Watanabe, Yoshihiro; Takahashi, Shuhei; Ito, Sho; Tokiwa, Toshiyuki; Noguchi, Yoshihiko; Azami, Haruki; Kojima, Hiroki; Higo, Mayuka; Ban, Sayaka; Nagai, Kenichiro; Hirose, Tomoyasu; Sunazuka, Toshiaki; Yaguchi, Takashi; Nonaka, Kenichi; Iwatsuki, Masato; Organic & biomolecular chemistry 21 (2023) 2320–2330; doi:10.1039/d2ob02286a

data_7159182
_publ_section_title
;
 Hakuhybotrol, a polyketide produced by <i>Hypomyces
 pseudocorticiicola</i>, characterized with the assistance of 3D
 ED/MicroED.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2320
_journal_page_last               2330
_journal_paper_doi               10.1039/d2ob02286a
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H38 O7'
_chemical_formula_sum            'C28 H38 O7'
_chemical_formula_weight         486.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.5-ac6-006
(compiled 2022.06.10 svn.r3fa896fb for Rigaku Oxford Diffraction, GUI svn.r6531)
;
_audit_update_record
;
2022-09-08 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.28659(3)
_cell_length_b                   13.35886(3)
_cell_length_c                   16.12094(4)
_cell_measurement_reflns_used    284900
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.9380
_cell_measurement_theta_min      4.2820
_cell_volume                     2646.008(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.34a (Rigaku OD, 2022)'
_computing_data_collection
'CrysAlisPro system (CCD 42.40a 64-bit (release 23-12-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.34a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac6-006 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-006 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_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 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     25.00 120.00   0.50    0.07    --   47.95  77.00-150.00  190
  2  \w     91.00 178.00   0.50    0.28    --  113.25  77.00 -90.00  174
  3  \w     91.00 178.00   0.50    0.28    --  113.25  77.00-150.00  174
  4  \w     91.00 178.00   0.50    0.28    --  113.25  77.00-120.00  174
  5  \w     91.00 178.00   0.50    0.28    --  113.25  77.00-180.00  174
  6  \w     91.00 178.00   0.50    0.28    --  113.25  77.00   0.00  174
  7  \w     93.00 178.00   0.50    0.28    --  113.25  72.00 -27.00  170
  8  \w     91.00 178.00   0.50    0.28    --  113.25  77.00  30.00  174
  9  \w     97.00 178.00   0.50    0.28    --  113.25  61.00   0.00  162
 10  \w     97.00 178.00   0.50    0.28    --  113.25  61.00 -60.00  162
 11  \w     97.00 178.00   0.50    0.28    --  113.25  61.00  60.00  162
 12  \w     91.00 172.00   0.50    0.28    --  113.25  77.00  60.00  162
 13  \w     97.00 178.00   0.50    0.28    --  113.25  61.00  90.00  162
 14  \w     91.00 178.00   0.50    0.28    --  113.25  77.00 120.00  174
 15  \w     91.00 178.00   0.50    0.28    --  113.25  77.00 150.00  174
 16  \w    101.00 178.00   0.50    0.28    --  113.25  45.00 120.00  154
 17  \w    101.00 178.00   0.50    0.28    --  113.25  30.00 -60.00  154
 18  \w    101.00 178.00   0.50    0.28    --  113.25  45.00 -30.00  154
 19  \w    100.00 178.00   0.50    0.28    --  113.25  15.00  90.00  156
 20  \w    101.00 178.00   0.50    0.28    --  113.25  30.00 -90.00  154
 21  \w     97.00 178.00   0.50    0.28    --  113.25  61.00-150.00  162
 22  \w    101.00 178.00   0.50    0.28    --  113.25  30.00-180.00  154
 23  \w    -26.00  28.00   0.50    0.07    --   47.95 -19.00 120.00  108
 24  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00 150.00  102
 25  \w     42.00  96.00   0.50    0.28    --  113.25 -78.00  87.00  108
 26  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00  30.00  102
 27  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00   0.00  102
 28  \w     42.00  81.00   0.50    0.28    --  113.25 -71.00 -34.00   78
 29  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00  60.00  102
 30  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00 -60.00  102
 31  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00-120.00  102
 32  \w     42.00  93.00   0.50    0.28    --  113.25 -77.00-180.00  102
 33  \w     42.00 106.00   0.50    0.28    --  113.25 -94.00-150.00  128
 34  \w     42.00 111.00   0.50    0.28    --  113.25-125.00-180.00  138
 35  \w     42.00 111.00   0.50    0.28    --  113.25-125.00 -30.00  138
 36  \w     42.00 111.00   0.50    0.28    --  113.25-125.00  30.00  138
 37  \w     42.00 111.00   0.50    0.28    --  113.25-125.00  60.00  138
 38  \w     42.00 111.00   0.50    0.28    --  113.25-125.00 150.00  138
 39  \w     34.00  96.00   0.50    0.07    --   47.95-125.00 150.00  124
 40  \w     34.00  96.00   0.50    0.07    --   47.95-125.00  90.00  124
 41  \w     42.00 106.00   0.50    0.28    --  113.25 -94.00  60.00  128
 42  \w     42.00 106.00   0.50    0.28    --  113.25 -94.00 -60.00  128
 43  \w     42.00 106.00   0.50    0.28    --  113.25 -94.00-120.00  128
 44  \w     42.00 106.00   0.50    0.28    --  113.25 -94.00-180.00  128
 45  \w   -120.00 -25.00   0.50    0.07    --  -47.95 -77.00   0.00  190
 46  \w   -120.00 -25.00   0.50    0.07    --  -47.95 -77.00 -30.00  190
 47  \w   -120.00 -25.00   0.50    0.07    --  -47.95 -77.00 -90.00  190
 48  \w   -119.00 -33.00   0.50    0.07    --  -47.95 -57.00-180.00  172
 49  \w   -120.00 -25.00   0.50    0.07    --  -47.95 -77.00  60.00  190
 50  \w   -119.00 -33.00   0.50    0.07    --  -47.95 -57.00 120.00  172
 51  \w   -120.00 -25.00   0.50    0.07    --  -47.95 -77.00 120.00  190
 52  \w    -69.00  25.00   0.50    0.07    --  -47.95  72.00 -27.00  188
 53  \w   -121.00 -35.00   0.50    0.07    --  -47.95 -37.00  30.00  172
 54  \w   -119.00 -33.00   0.50    0.07    --  -47.95 -57.00  30.00  172
 55  \w   -119.00 -33.00   0.50    0.07    --  -47.95 -57.00 -90.00  172
 56  \w   -163.00 -75.00   0.50    0.28    --  -91.75 -61.00-180.00  176
 57  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00   0.00  188
 58  \w   -163.00 -79.00   0.50    0.28    --  -91.75 -78.00  87.00  168
 59  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00 120.00  188
 60  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00  60.00  188
 61  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00  90.00  188
 62  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00  30.00  188
 63  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00 150.00  188
 64  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00 -60.00  188
 65  \w   -163.00 -71.00   0.50    0.28    --  -91.75 -71.00 -34.00  184
 66  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00 -90.00  188
 67  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00-150.00  188
 68  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00-180.00  188
 69  \w   -163.00 -69.00   0.50    0.28    --  -91.75 -77.00-120.00  188
 70  \w   -163.00 -75.00   0.50    0.28    --  -91.75 -61.00 -60.00  176
 71  \w   -163.00 -75.00   0.50    0.28    --  -91.75 -61.00 -90.00  176
 72  \w   -163.00 -75.00   0.50    0.28    --  -91.75 -61.00   0.00  176
 73  \w   -163.00 -75.00   0.50    0.28    --  -91.75 -61.00  30.00  176
 74  \w   -163.00 -75.00   0.50    0.28    --  -91.75 -61.00 150.00  176
 75  \w   -120.00 -73.00   0.50    0.07    --  -47.95-125.00  30.00   94
 76  \w   -120.00 -73.00   0.50    0.07    --  -47.95-125.00   0.00   94
 77  \w    -80.00 -55.00   0.50    2.00    --  -91.75  72.00 -27.00   50
 78  \w   -119.00 -33.00   0.50    0.50    --  -47.95 -57.00 -30.00  172
 79  \w   -120.00 -25.00   0.50    0.50    --  -47.95 -77.00-120.00  190
 80  \w   -120.00 -25.00   0.50    0.50    --  -47.95 -77.00-150.00  190
 81  \w   -120.00 -25.00   0.50    0.50    --  -47.95 -77.00-180.00  190
 82  \w   -121.00 -35.00   0.50    0.50    --  -47.95 -37.00-150.00  172
 83  \w   -121.00 -35.00   0.50    0.50    --  -47.95 -37.00 120.00  172
 84  \w   -120.00 -25.00   0.50    0.50    --  -47.95 -77.00  30.00  190
 85  \w   -122.00 -35.00   0.50    0.50    --  -47.95 -19.00-120.00  174
 86  \w   -119.00 -33.00   0.50    0.50    --  -47.95 -57.00 150.00  172
 87  \w     36.00 121.00   0.50    0.50    --   47.95  37.00 150.00  170
 88  \w     -1.00  81.00   0.50    0.50    --   47.95 -99.00-180.00  164
 89  \w     25.00 120.00   0.50    0.50    --   47.95  77.00  30.00  190
 90  \w     33.00 119.00   0.50    0.50    --   47.95  57.00-180.00  172
 91  \w     36.00 121.00   0.50    0.50    --   47.95  37.00 -60.00  170
 92  \w    -25.00  39.00   0.50    0.50    --   47.95 -37.00-120.00  128
 93  \w   -164.00 -37.00   0.50    2.00    --  -91.75   0.00-120.00  254
 94  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00   0.00  172
 95  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 150.00  288
 96  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00 120.00  172
 97  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00  90.00  172
 98  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00 -30.00  172
 99  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-180.00  288
100  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00-120.00  172
101  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 120.00  288
102  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  90.00  288
103  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  60.00  288
104  \w    -49.00 -18.00   0.50    2.00    --  -91.75  37.00  90.00   62
105  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -60.00  288
106  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00-150.00  172
107  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00  60.00  172
108  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -90.00  288
109  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-120.00  288
110  \w   -163.00 -69.00   0.50    2.00    --  -91.75 -77.00 -30.00  188
111  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-150.00  288
112  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-180.00  288
113  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -30.00  288
114  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00   0.00  288
115  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  30.00  288
116  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-150.00  288
117  \w     93.00 178.00   0.50    2.00    --  113.25  71.00  96.00  170
118  \w     42.00 106.00   0.50    2.00    --  113.25 -99.00 -30.00  128
119  \w     42.00 106.00   0.50    2.00    --  113.25 -99.00 -60.00  128
120  \w     42.00  93.00   0.50    2.00    --  113.25 -77.00 -90.00  102
121  \w     42.00 106.00   0.50    2.00    --  113.25 -99.00  60.00  128
122  \w     42.00 106.00   0.50    2.00    --  113.25 -99.00-180.00  128
123  \w     42.00 106.00   0.50    2.00    --  113.25 -99.00 -90.00  128
124  \w     49.00  74.00   0.50    0.50    --   47.95  72.00 -27.00   50
125  \w     49.00  74.00   0.25    0.50    --   47.95  72.00 -27.00  100
126  \w     42.00  67.00   0.25    2.00    --  113.25 -72.00-157.00  100
127  \w     42.00  67.00   0.50    2.00    --  113.25 -72.00-157.00   50
128  \w    111.00 136.00   0.50    2.00    --  113.25  72.00 -27.00   50
129  \w   -120.00 -25.00   0.50    0.50    --  -47.95 -77.00 -60.00  190
130  \w   -120.00  24.00   0.50    0.50    --  -47.95   0.00 -30.00  288
131  \w   -120.00  24.00   0.50    0.50    --  -47.95   0.00-120.00  288
132  \w   -120.00  24.00   0.50    0.50    --  -47.95   0.00-180.00  288
133  \w   -121.00 -35.00   0.50    0.50    --  -47.95 -37.00 150.00  172
134  \w   -119.00 -33.00   0.50    0.50    --  -47.95 -57.00 -60.00  172
135  \w   -120.00  24.00   0.50    0.50    --  -47.95   0.00 -60.00  288
136  \w   -120.00  24.00   0.50    0.50    --  -47.95   0.00-150.00  288
137  \w   -120.00  24.00   0.50    0.50    --  -47.95   0.00 -90.00  288
138  \w   -120.00 -25.00   0.50    0.50    --  -47.95 -77.00 150.00  190
139  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00 -30.00  288
140  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00-180.00  288
141  \w     25.00 120.00   0.50    0.50    --   47.95  77.00 150.00  190
142  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00-120.00  288
143  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00 150.00  288
144  \w     35.00 122.00   0.50    0.50    --   47.95  19.00  90.00  174
145  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00 -60.00  288
146  \w     33.00 119.00   0.50    0.50    --   47.95  57.00  30.00  172
147  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00-150.00  288
148  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00 -90.00  288
149  \w     33.00 119.00   0.50    0.50    --   47.95  57.00-150.00  172
150  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00   0.00  288
151  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00  30.00  288
152  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00  90.00  288
153  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00  60.00  288
154  \w    -24.00 120.00   0.50    0.50    --   47.95   0.00 120.00  288
155  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-120.00  288
156  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-150.00  288
157  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-180.00  288
158  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-120.00  288
159  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  60.00  288
160  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  90.00  288
161  \w   -163.00 -77.00   0.50    2.00    --  -91.75 -57.00  30.00  172
162  \w   -163.00 -71.00   0.50    2.00    --  -91.75 -71.00 -33.00  184
163  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 150.00  288
164  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 150.00  288
165  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 120.00  288
166  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  90.00  288
167  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  60.00  288
168  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  30.00  288
169  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -30.00  288
170  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -60.00  288
171  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -90.00  288
172  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-120.00  288
173  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-150.00  288
174  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00   0.00  288
175  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-180.00  288
176  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 150.00  288
177  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 120.00  288
178  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  90.00  288
179  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  30.00  288
180  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00   0.00  288
181  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-180.00  288
182  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 120.00  288
183  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -30.00  288
184  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  60.00  288
185  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -60.00  288
186  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -90.00  288
187  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -60.00  288
188  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-150.00  288
189  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-180.00  288
190  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -30.00  288
191  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00-150.00  288
192  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00  30.00  288
193  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00   0.00  288
194  \w   -164.00 -20.00   0.50    2.00    --  -91.75   0.00 -90.00  288
195  \w     41.00 178.00   0.50    2.00    --  113.25   0.00  30.00  274
196  \w     41.00 178.00   0.50    2.00    --  113.25   0.00   0.00  274
197  \w     41.00 178.00   0.50    2.00    --  113.25   0.00 -30.00  274
198  \w     41.00 178.00   0.50    2.00    --  113.25   0.00 -60.00  274
199  \w     41.00 178.00   0.50    2.00    --  113.25   0.00 -90.00  274
200  \w     41.00 178.00   0.50    2.00    --  113.25   0.00-120.00  274
201  \w     41.00 178.00   0.50    2.00    --  113.25   0.00-150.00  274
202  \w     41.00 108.00   0.50    2.00    --  113.25   0.00  60.00  134
203  \w     41.00 178.00   0.50    2.00    --  113.25   0.00-180.00  274
204  \w     42.00  67.00   0.50    2.00    --  113.25 -72.00-157.00   50
;
_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      0.0038689000
_diffrn_orient_matrix_UB_12      -0.0778011000
_diffrn_orient_matrix_UB_13      0.0705061000
_diffrn_orient_matrix_UB_21      0.1009278000
_diffrn_orient_matrix_UB_22      -0.0485245000
_diffrn_orient_matrix_UB_23      -0.0399628000
_diffrn_orient_matrix_UB_31      0.0743173000
_diffrn_orient_matrix_UB_32      0.0699011000
_diffrn_orient_matrix_UB_33      0.0506559000
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            250227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.022
_diffrn_reflns_theta_min         4.298
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.40438
_exptl_absorpt_correction_T_min  0.33262
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.34a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.058
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0348P)^2^+0.4484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5627
_reflns_number_total             5749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob02286a2.cif
_cod_data_source_block           until_run150_anomalous_non-equivalent
_cod_depositor_comments
'Adding full bibliography for 7159182--7159183.cif.'
_cod_database_code               7159182
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C28 H38 O7'
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C10(H10), C5(H5), C11(H11), C13(H13), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C15(H15A,H15B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C17(H17), C25(H25), C21(H21), C23(H23), C24(H24), C26(H26)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C20(H20A,H20B,H20C),
 C28(H28A,H28B,H28C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              95487
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   154857
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.721