Enantioselective total syntheses of six natural and two proposed meroterpenoids from <i>Psoralea corylifolia</i>.
Chen, Xiao-Wei; Hou, Zi-Chao; Chen, Chi; Zhang, Ling-Hui; Chen, Meng-En; Zhang, Fu-Min; Chemical science 14 (2023) 5699–5704; doi:10.1039/d3sc00582h

data_1569002
_publ_section_title
;
 Enantioselective total syntheses of six natural and two proposed
 meroterpenoids from <i>Psoralea corylifolia</i>.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5699
_journal_page_last               5704
_journal_paper_doi               10.1039/d3sc00582h
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         '4(C19 H26 O3)'
_chemical_formula_sum            'C76 H104 O12'
_chemical_formula_weight         1209.59
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.4870(10)
_cell_angle_beta                 90.4410(10)
_cell_angle_gamma                100.6710(10)
_cell_formula_units_Z            1
_cell_length_a                   9.51230(10)
_cell_length_b                   11.7533(2)
_cell_length_c                   16.8232(2)
_cell_measurement_reflns_used    32182
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.4010
_cell_measurement_theta_min      2.7850
_cell_volume                     1737.54(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_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    -93.00 -68.00   0.50    0.30    --  -47.57 144.00   3.00   50
  2  \w   -113.00 -69.00   0.50    0.30    --  -47.57-144.00 -49.00   88
  3  \w    -95.00 -27.00   0.50    0.30    --  -47.57 126.00-164.00  136
  4  \w     50.00  87.00   0.50    0.30    --   47.57-144.00 -49.00   74
  5  \w     67.00  92.00   0.50    0.30    --   47.57 144.00   3.00   50
  6  \w     57.00  82.00   0.50    0.30    --   47.57-126.00 117.00   50
  7  \w   -105.00 -49.00   0.50    1.00    -- -100.00 126.00-164.00  112
  8  \w   -144.00-119.00   0.50    1.00    -- -100.00-144.00 -49.00   50
  9  \w   -152.00-127.00   0.50    1.00    -- -100.00-126.00 117.00   50
 10  \w   -125.00 -65.00   0.50    1.00    -- -100.00 144.00   3.00  120
 11  \w     75.00 101.00   0.50    1.00    --  107.75-144.00 -49.00   52
 12  \w    112.00 138.00   0.50    1.00    --  107.75 144.00   3.00   52
 13  \w    101.00 126.00   0.50    1.00    --  107.75 126.00-164.00   50
 14  \w     73.00  98.00   0.50    1.00    --  107.75-126.00 117.00   50
 15  \w    -18.00  21.00   0.50    0.30    --   12.00  95.00-164.79   78
 16  \w    -18.00  16.00   0.50    0.30    --   12.00  95.00  44.23   68
 17  \w     -6.00  23.00   0.50    0.30    --   24.00  94.00 -64.21   58
 18  \w    -80.00 -19.00   0.50    0.30    --  -36.00 118.00 106.53  122
 19  \w      8.00  34.00   0.50    0.30    --   36.00  88.00  52.28   52
 20  \w      6.00  31.00   0.50    0.30    --   36.00  92.00 -66.54   50
 21  \w      8.00  35.00   0.50    0.30    --   36.00  89.00 140.32   54
 22  \w     30.00  56.00   0.50    0.30    --   52.00  76.00-138.15   52
 23  \w    100.00 125.00   0.50    0.30    --   52.00  76.00-138.15   50
 24  \w     31.00  65.00   0.50    0.30    --   52.00  78.00 139.95   68
 25  \w     29.00  62.00   0.50    0.30    --   52.00  77.00-105.64   66
 26  \w     30.00  73.00   0.50    0.30    --   52.00  75.00 -62.56   86
 27  \w     32.00  58.00   0.50    0.30    --   52.00  71.00  40.10   52
 28  \w     33.00  60.00   0.50    0.30    --   52.00  78.00-173.03   54
 29  \w     33.00  58.00   0.50    0.30    --   56.00  77.00  64.49   50
 30  \w     35.00  60.00   0.50    0.30    --   56.00  74.00 173.44   50
 31  \w     33.00  71.00   0.50    0.30    --   56.00  78.00 -17.02   76
 32  \w     37.00  63.00   0.50    0.30    --   56.00  73.00 -58.14   52
 33  \w    -67.00 -42.00   0.50    0.30    --  -60.00 -65.00-173.67   50
 34  \w     40.00  77.00   0.50    0.30    --   60.00  70.00 -32.01   74
 35  \w     40.00  66.00   0.50    0.30    --   60.00  73.00  33.90   52
 36  \w     40.00  66.00   0.50    0.30    --   60.00  71.00 132.78   52
 37  \w     41.00  77.00   0.50    0.30    --   60.00  72.00  96.01   72
 38  \w     39.00  69.00   0.50    0.30    --   60.00  74.00  77.89   60
 39  \w    -89.00 -48.00   0.50    0.30    --  -64.00 -64.00 143.73   82
 40  \w    -72.00 -46.00   0.50    0.30    --  -64.00 -66.00-151.36   52
 41  \w    -73.00 -47.00   0.50    0.30    --  -64.00 -66.00  93.65   52
 42  \w    -73.00 -48.00   0.50    0.30    --  -64.00 -65.00-132.53   50
 43  \w    -72.00 -47.00   0.50    0.30    --  -64.00 -65.00-123.46   50
 44  \w    -74.00 -48.00   0.50    0.30    --  -64.00 -64.00 173.64   52
 45  \w     43.00  69.00   0.50    0.30    --   64.00  76.00  38.93   52
 46  \w     44.00  70.00   0.50    0.30    --   64.00  74.00  95.80   52
 47  \w    -76.00 -50.00   0.50    0.30    --  -68.00 -69.00 -19.64   52
 48  \w    -76.00 -50.00   0.50    0.30    --  -68.00 -65.00-136.44   52
 49  \w    -78.00 -52.00   0.50    0.30    --  -68.00 -63.00 110.47   52
 50  \w    -83.00 -50.00   0.50    0.30    --  -68.00 -65.00  82.84   66
 51  \w    -79.00 -53.00   0.50    0.30    --  -68.00 -63.00  99.12   52
 52  \w    -77.00 -51.00   0.50    0.30    --  -68.00 -68.00  16.08   52
 53  \w    -77.00 -51.00   0.50    0.30    --  -68.00 -67.00 -80.52   52
 54  \w    -79.00 -53.00   0.50    0.30    --  -72.00 -68.00   9.39   52
 55  \w    -80.00 -54.00   0.50    0.30    --  -72.00 -67.00  38.87   52
 56  \w    -82.00 -56.00   0.50    0.30    --  -72.00 -66.00 -75.70   52
 57  \w    -82.00 -56.00   0.50    0.30    --  -72.00 -65.00  53.55   52
 58  \w    -74.00 -49.00   0.50    0.30    --  -72.00 -77.00-163.24   50
 59  \w    -82.00 -56.00   0.50    0.30    --  -72.00 -62.00-138.11   52
 60  \w    -83.00 -57.00   0.50    0.30    --  -72.00 -60.00-165.02   52
 61  \w    -75.00 -49.00   0.50    0.30    --  -72.00 -76.00 -77.42   52
 62  \w    -82.00 -56.00   0.50    0.30    --  -72.00 -65.00  72.86   52
 63  \w    -80.00 -55.00   0.50    0.30    --  -72.00 -63.00  80.62   50
 64  \w    -81.00 -55.00   0.50    0.30    --  -72.00 -67.00  31.51   52
 65  \w    -99.00 -54.00   0.50    0.30    --  -72.00 -68.00 -33.82   90
 66  \w    -84.00 -59.00   0.50    1.00    --  -76.00 -64.00  67.73   50
 67  \w    -83.00 -57.00   0.50    1.00    --  -76.00 -67.00 -54.04   52
 68  \w    -83.00 -58.00   0.50    1.00    --  -76.00 -64.00  60.87   50
 69  \w    -89.00 -63.00   0.50    1.00    --  -76.00 -62.00-122.28   52
 70  \w    -83.00 -57.00   0.50    1.00    --  -76.00 -72.00 -96.09   52
 71  \w    -84.00 -58.00   0.50    1.00    --  -76.00 -64.00  80.47   52
 72  \w    -88.00 -58.00   0.50    1.00    --  -80.00 -74.00 158.96   60
 73  \w    -95.00 -69.00   0.50    1.00    --  -80.00 -62.00-107.61   52
 74  \w    -91.00 -65.00   0.50    1.00    --  -80.00 -62.00  93.36   52
 75  \w    -91.00 -65.00   0.50    1.00    --  -80.00 -61.00-131.70   52
 76  \w    -89.00 -64.00   0.50    1.00    --  -80.00 -61.00 101.18   50
 77  \w   -110.00 -66.00   0.50    1.00    --  -80.00 -60.00-144.28   88
 78  \w   -151.00-116.00   0.50    1.00    --  -80.00 -60.00-144.28   70
 79  \w    -91.00 -65.00   0.50    1.00    --  -80.00 -62.00  80.14   52
 80  \w     60.00  85.00   0.50    1.00    --   80.00  71.00  79.19   50
 81  \w    -87.00 -61.00   0.50    1.00    --  -80.00 -71.00  33.56   52
 82  \w    -83.00 -58.00   0.50    1.00    --  -80.00 -74.00 170.06   50
 83  \w    -91.00 -66.00   0.50    1.00    --  -84.00 -65.00 -73.77   50
 84  \w    -86.00 -61.00   0.50    1.00    --  -84.00 -76.00 -34.56   50
 85  \w   -117.00 -66.00   0.50    1.00    --  -84.00 -65.00  57.18  102
 86  \w    -95.00 -63.00   0.50    1.00    --  -84.00 -73.00   6.99   64
 87  \w    -88.00 -62.00   0.50    1.00    --  -84.00 -75.00 154.81   52
 88  \w   -102.00 -71.00   0.50    1.00    --  -88.00 -65.00 -76.51   62
 89  \w    -92.00 -66.00   0.50    1.00    --  -88.00 -75.00 146.53   52
 90  \w   -153.00-119.00   0.50    1.00    --  -88.00 -75.00 146.53   68
 91  \w    -97.00 -71.00   0.50    1.00    --  -88.00 -65.00 -68.65   52
 92  \w    -94.00 -67.00   0.50    1.00    --  -88.00 -75.00-165.15   54
 93  \w   -119.00 -73.00   0.50    1.00    --  -88.00 -60.00-136.70   92
 94  \w    -94.00 -68.00   0.50    1.00    --  -88.00 -70.00  78.61   52
 95  \w    -96.00 -71.00   0.50    1.00    --  -88.00 -63.00  76.37   50
 96  \w    -93.00 -67.00   0.50    1.00    --  -88.00 -76.00 -39.92   52
 97  \w   -105.00 -67.00   0.50    1.00    --  -88.00 -73.00  36.49   76
 98  \w   -150.00-116.00   0.50    1.00    --  -88.00 -73.00  36.49   68
 99  \w    -91.00 -66.00   0.50    1.00    --  -88.00 -74.00-147.59   50
100  \w    -94.00 -69.00   0.50    1.00    --  -92.00 -77.00-121.70   50
101  \w   -165.00-108.00   0.50    1.00    --  -92.00 -77.00-121.70  114
102  \w   -141.00 -78.00   0.50    1.00    --  -92.00 -63.00 111.10  126
103  \w   -112.00 -69.00   0.50    1.00    --  -92.00 -76.00 139.63   86
104  \w   -115.00 -76.00   0.50    1.00    --  -92.00 -64.00 -92.16   78
105  \w   -145.00-119.00   0.50    1.00    --  -92.00 -76.00 139.63   52
106  \w    -97.00 -70.00   0.50    1.00    --  -92.00 -76.00-146.04   54
107  \w   -153.00-106.00   0.50    1.00    --  -92.00 -62.00-118.51   94
108  \w   -140.00-114.00   0.50    1.00    --  -92.00 -76.00-146.04   52
109  \w   -165.00 -70.00   0.50    1.00    --  -92.00 -75.00 165.57  190
110  \w   -102.00 -76.00   0.50    1.00    --  -92.00 -64.00  99.68   52
111  \w   -147.00 -73.00   0.50    1.00    --  -96.00 -76.00   3.90  148
112  \w   -108.00 -73.00   0.50    1.00    --  -96.00 -76.00  20.95   70
113  \w   -152.00-125.00   0.50    1.00    --  -96.00 -76.00  20.95   54
114  \w   -165.00 -73.00   0.50    1.00    --  -96.00 -76.00-178.39  184
115  \w   -156.00 -74.00   0.50    1.00    --  -96.00 -76.00 -21.36  164
116  \w   -169.00 -74.00   0.50    1.00    --  -96.00 -76.00  32.88  190
117  \w   -168.00 -73.00   0.50    1.00    --  -96.00 -76.00-149.60  190
118  \w    -98.00 -73.00   0.50    1.00    --  -96.00 -77.00 155.23   50
119  \w   -108.00 -74.00   0.50    1.00    --  -96.00 -75.00  -4.27   68
120  \w   -158.00 -80.00   0.50    1.00    -- -100.00 -71.00 -43.09  156
121  \w   -106.00 -81.00   0.50    1.00    -- -100.00 -67.00 -81.31   50
122  \w   -103.00 -77.00   0.50    1.00    -- -100.00 -77.00  94.12   52
123  \w   -172.00 -84.00   0.50    1.00    -- -100.00 -64.00 116.28  176
124  \w   -173.00 -77.00   0.50    1.00    -- -100.00 -78.00 -80.00  192
125  \w   -104.00 -79.00   0.50    1.00    -- -100.00 -75.00 -96.08   50
126  \w   -172.00-140.00   0.50    1.00    -- -100.00 -75.00 -96.08   64
127  \w   -154.00 -77.00   0.50    1.00    -- -100.00 -77.00 -30.00  154
128  \w   -108.00 -50.00   0.50    1.00    -- -100.00 111.00-142.03  116
129  \w    -68.00 -35.00   0.50    1.00    -- -100.00  61.00-120.00   66
130  \w    -65.00 -40.00   0.50    1.00    -- -100.00  61.00 120.00   50
131  \w   -126.00 -90.00   0.50    1.00    -- -100.00 144.00 -85.26   72
132  \w   -170.00 -81.00   0.50    1.00    -- -100.00 -67.00  99.52  178
133  \w   -108.00 -30.00   0.50    1.00    -- -100.00 109.00 -64.14  156
134  \w   -111.00 -58.00   0.50    1.00    -- -100.00 125.00  90.00  106
135  \w   -165.00-119.50   0.50    1.00    -- -100.00 -74.00 -61.40   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104323000
_diffrn_orient_matrix_UB_12      -0.0966722000
_diffrn_orient_matrix_UB_13      -0.0892584000
_diffrn_orient_matrix_UB_21      -0.0203241000
_diffrn_orient_matrix_UB_22      -0.1034097000
_diffrn_orient_matrix_UB_23      0.0384738000
_diffrn_orient_matrix_UB_31      -0.1636824000
_diffrn_orient_matrix_UB_32      -0.0095272000
_diffrn_orient_matrix_UB_33      -0.0064628000
_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  0.0890
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59003
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.866
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 4681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12367
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+0.0394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                11512
_reflns_number_total             12367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00582h2.cif
_cod_data_source_block           chenxw_1006-2_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1568996--1569002.cif.
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_cod_database_code               1569002
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
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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. Restrained distances
 H8-H2
 2.4 with sigma of 0.01
3. Others
 Fixed Sof: H43A(0.6) H43(0.4) C74(0.6) H74A(0.6) H74B(0.6) C77(0.4) H77A(0.4)
 H77B(0.4) O12(0.75) H12(0.75) H7(0.25) H23(0.75) H60A(0.6) H60(0.4) C72(0.6)
 H72A(0.6) H72B(0.6) C79(0.4) H79A(0.4) H79B(0.4) H53A(0.6) H53(0.4) C75(0.6)
 H75A(0.6) H75B(0.6) C76(0.4) H76A(0.4) H76B(0.4) H62A(0.6) H62(0.4) C73(0.6)
 H73A(0.6) H73B(0.6) C78(0.4) H78A(0.4) H78B(0.4) O13(0.25) H13(0.25)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C40(H40), C32(H32), C36(H36), C50(H50), C13(H13A),
 C33(H33), C34(H34), C26(H26), C27(H27), C39(H39)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C48(H48A,H48B), C65(H65A,H65B), C29(H29A,
 H29B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C24(H24), C28(H28), C43(H43A), C43(H43), C7(H7), C23(H23), C35(H35),
  C38(H38), C60(H60A), C60(H60), C10(H10A), C15(H15), C53(H53A), C53(H53),
 C80(H80), C8(H8A), C14(H14), C20(H20), C62(H62A), C62(H62)
4.d X=CH2 refined with riding coordinates:
 C69(H69A,H69B), C74(H74A,H74B), C77(H77A,H77B), C70(H70A,H70B), C72(H72A,
 H72B), C79(H79A,H79B), C67(H67A,H67B), C75(H75A,H75B), C76(H76A,H76B),
 C66(H66A,H66B), C73(H73A,H73B), C78(H78A,H78B)
4.e Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C57(H57A,H57B,
 H57C), C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C54(H54A,H54B,H54C), C64(H64A,
 H64B,H64C), C68(H68A,H68B,H68C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C),
 C59(H59A,H59B,H59C)
4.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O11(H11), O8(H8), O12(H12), O4(H4), O10(H10), O5(H5), O9(H9), O13(H13)
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_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_oxdiff_exptl_absorpt_empirical_full_max 3.933
_oxdiff_exptl_absorpt_empirical_full_min 0.330