Construction of 4-hydroxycoumarin derivatives with adjacent quaternary and tertiary stereocenters <i>via</i> ternary catalysis.
Zhang, Mengchu; Zhang, Tianyuan; Yu, Sifan; Qiu, Huang; Yusuf, Abdulla; Xu, Xinfang; Qian, Yu; Hu, Wenhao; Chemical science 14 (2023) 11850–11857; doi:10.1039/d3sc03452f

data_1570133
_publ_section_title
;
 Construction of 4-hydroxycoumarin derivatives with adjacent quaternary
 and tertiary stereocenters <i>via</i> ternary catalysis.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11850
_journal_page_last               11857
_journal_paper_doi               10.1039/d3sc03452f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C29 H23 N O4'
_chemical_formula_sum            'C29 H23 N O4'
_chemical_formula_weight         449.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-05-22 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.38188(12)
_cell_length_b                   10.28920(5)
_cell_length_c                   21.05443(11)
_cell_measurement_reflns_used    111060
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0490
_cell_measurement_theta_min      4.1770
_cell_volume                     4415.39(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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(10)
_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 0.996
_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    -73.00 -48.00   0.50    0.10    --  -46.62 132.00 -72.00   50
  2  \w    -71.00 -35.00   0.50    0.70    -- -100.00 110.00-141.76   72
  3  \w   -116.00 -83.00   0.50    0.70    -- -100.00 132.00 -72.00   66
  4  \w   -107.00 -69.00   0.50    0.70    -- -100.00 105.00 -94.18   76
  5  \w   -108.00 -78.00   0.50    0.70    -- -100.00 110.00-141.76   60
  6  \w   -121.00 -32.00   0.50    0.10    --  -46.62 -19.00 -30.00  178
  7  \w    -66.00 -40.00   0.50    0.10    --  -64.00 -76.00  46.58   52
  8  \w    -65.00 -31.00   0.50    0.10    --  -56.00 -80.00  96.51   68
  9  \w    -73.00 -39.00   0.50    0.10    --  -64.00 -80.00  78.58   68
 10  \w    -70.00 -44.00   0.50    0.10    --  -68.00 -79.00  35.36   52
 11  \w    -72.00 -47.00   0.50    0.10    --  -68.00 -71.00  -7.14   50
 12  \w    -75.00 -50.00   0.50    0.10    --  -72.00 -72.00 -53.20   50
 13  \w    -74.00 -40.00   0.50    0.10    --  -64.00 -76.00 -93.78   68
 14  \w    -59.00 -34.00   0.50    0.10    --  -46.62 -38.00-150.00   50
 15  \w    -61.00 -35.00   0.50    0.10    --  -60.00 -79.00-141.61   52
 16  \w    -70.00 -44.00   0.50    0.10    --  -68.00 -79.00-172.63   52
 17  \w    -83.00 -55.00   0.50    0.70    --  -76.00 -69.00-148.22   56
 18  \w    -84.00 -58.00   0.50    0.70    --  -80.00 -74.00-107.63   52
 19  \w    -88.00 -57.00   0.50    0.70    --  -80.00 -74.00 -71.80   62
 20  \w    -79.00 -53.00   0.50    0.70    --  -76.00 -75.00 -10.33   52
 21  \w    -80.00 -54.00   0.50    0.70    --  -76.00 -72.00  13.27   52
 22  \w    -83.00 -57.00   0.50    0.70    --  -80.00 -75.00  69.22   52
 23  \w    -82.00 -57.00   0.50    0.70    --  -80.00 -74.00 127.22   50
 24  \w    -82.00 -53.00   0.50    0.70    --  -76.00 -75.00 138.24   58
 25  \w    -93.00 -62.00   0.50    0.70    --  -84.00 -75.00 128.25   62
 26  \w    -92.00 -66.00   0.50    0.70    --  -88.00 -74.00  97.18   52
 27  \w    -86.00 -60.00   0.50    0.70    --  -84.00 -76.00  56.93   52
 28  \w    -83.00 -57.00   0.50    0.70    --  -80.00 -75.00   1.27   52
 29  \w    -83.00 -57.00   0.50    0.70    --  -80.00 -74.00 -57.14   52
 30  \w    -84.00 -58.00   0.50    0.70    --  -80.00 -72.00 -30.17   52
 31  \w    -94.00 -61.00   0.50    0.70    --  -84.00 -75.00 -81.47   66
 32  \w    -91.00 -62.00   0.50    0.70    --  -84.00 -72.00 -40.98   58
 33  \w    -93.00 -67.00   0.50    0.70    --  -88.00 -71.00  -8.63   52
 34  \w    -98.00 -72.00   0.50    0.70    --  -96.00 -77.00  31.38   52
 35  \w    -98.00 -72.00   0.50    0.70    --  -96.00 -77.00 -29.11   52
 36  \w   -104.00 -62.00   0.50    0.70    --  -84.00 -73.00  40.38   84
 37  \w    -99.00 -65.00   0.50    0.70    --  -88.00 -75.00 120.72   68
 38  \w    -94.00 -69.00   0.50    0.70    --  -92.00 -75.00 117.68   50
 39  \w   -105.00 -57.00   0.50    0.70    --  -80.00 -74.00 171.01   96
 40  \w   -105.00 -75.00   0.50    0.70    -- -100.00 -79.00  88.33   60
 41  \w   -108.00 -77.00   0.50    0.70    -- -100.00 -77.00  30.00   62
 42  \w   -107.00 -78.00   0.50    0.70    -- -100.00 -77.00  72.04   58
 43  \w   -113.00 -77.00   0.50    0.70    -- -100.00 -74.00   9.36   72
 44  \w   -105.00 -77.00   0.50    0.70    -- -100.00 -75.00 -38.61   56
 45  \w   -108.00 -76.00   0.50    0.70    -- -100.00 -77.00 -90.00   64
 46  \w    -89.00 -64.00   0.50    0.70    --  -88.00 -76.00-117.51   50
 47  \w   -101.00 -74.00   0.50    0.10    --  -46.62-132.00-141.00   54
 48  \w    -26.00   1.00   0.50    0.10    --   12.00 105.00  42.42   54
 49  \w    -16.00  11.00   0.50    0.10    --   20.00 102.00  75.64   54
 50  \w     15.00  40.00   0.50    0.10    --   44.00  88.00  45.85   50
 51  \w     36.00  78.00   0.50    0.10    --   60.00  78.00  33.81   84
 52  \w     62.00 120.00   0.50    0.10    --   46.62  77.00  90.00  116
 53  \w     87.00 113.00   0.50    0.10    --   56.00  79.00 175.75   52
 54  \w     71.00  96.00   0.50    0.10    --   46.62 137.00 104.00   50
 55  \w     45.00  71.00   0.50    0.10    --   68.00  76.00  62.61   52
 56  \w     44.00  69.00   0.50    0.10    --   68.00  77.00 111.47   50
 57  \w     38.00  72.00   0.50    0.10    --   60.00  74.00 153.31   68
 58  \w     45.00  70.00   0.50    0.10    --   68.00  75.00 152.64   50
 59  \w     86.00 125.00   0.50    0.70    --  107.00 137.00 104.00   78
 60  \w     85.00 165.00   0.50    0.70    --  107.00  77.00 120.00  160
 61  \w    149.00 177.00   0.50    0.70    --  107.00  77.00 150.00   56
 62  \w    108.00 178.00   0.50    0.70    --  107.00  45.00  60.00  140
 63  \w    104.00 129.00   0.50    0.10    --   56.00  80.00 -56.52   50
 64  \w     88.00 124.00   0.50    0.10    --   52.00  78.00-102.71   72
 65  \w     75.00 120.00   0.50    0.10    --   46.62 132.00 -72.00   90
 66  \w     79.00 112.00   0.50    0.70    --  107.00 132.00 -72.00   66
 67  \w     45.00  71.00   0.50    0.10    --   68.00  76.00-105.12   52
 68  \w     48.00  74.00   0.50    0.10    --   72.00  77.00 -94.33   52
 69  \w     49.00  75.00   0.50    0.10    --   72.00  75.00-128.30   52
 70  \w     33.00  78.00   0.50    0.10    --   46.62  38.00 -90.00   90
 71  \w     36.00  62.00   0.50    0.10    --   60.00  77.00 -27.00   52
 72  \w     31.00  67.00   0.50    0.10    --   56.00  80.00 -56.52   72
 73  \w     28.00  54.00   0.50    0.10    --   52.00  78.00-102.71   52
 74  \w     30.00  66.00   0.50    0.10    --   52.00  74.00-126.39   72
 75  \w     40.00  72.00   0.50    0.10    --   64.00  77.00-174.53   64
 76  \w     96.00 177.00   0.50    0.70    --  107.00  45.00-150.00  162
 77  \w     73.00 104.00   0.50    0.70    --  107.00 -94.00-150.00   62
 78  \w     76.00 103.00   0.50    0.70    --  107.00 -94.00 -90.00   54
 79  \w     48.00 113.00   0.50    0.70    --  107.00-132.00-141.00  130
 80  \w     49.00  99.00   0.50    0.10    --   46.62-132.00-141.00  100
 81  \w     34.00  86.00   0.50    0.70    --  107.00 -94.00 -60.00  104
 82  \w     46.00 105.00   0.50    0.70    --  107.00 -94.00-120.00  118
 83  \w     37.00 107.00   0.50    0.70    --  107.00-125.00-120.00  140
 84  \w     37.00 105.00   0.50    0.70    --  107.00 -94.00 -30.00  136
 85  \w     95.00 120.00   0.50    0.70    --  107.00-137.00  41.00   50
 86  \w     69.00  94.00   0.50    0.70    --  107.00 -94.00 120.00   50
 87  \w     75.00 102.00   0.50    0.70    --  107.00 -94.00  90.00   54
 88  \w     47.00 112.00   0.50    0.70    --  107.00-125.00 120.00  130
 89  \w     34.00 103.00   0.50    0.70    --  107.00 -94.00   0.00  138
 90  \w     36.00  73.00   0.50    0.70    --  107.00 -61.00 120.00   74
 91  \w     35.00  68.00   0.50    0.70    --  107.00 -94.00 120.00   66
 92  \w     35.00  92.00   0.50    0.70    --  107.00 -94.00  60.00  114
 93  \w     36.00  99.00   0.50    0.70    --  107.00 -94.00  30.00  126
 94  \w     35.00  73.00   0.50    0.70    --  107.00 -61.00  30.00   76
 95  \w     34.00  73.00   0.50    0.70    --  107.00 -61.00  90.00   78
 96  \w     25.00 102.00   0.50    0.10    --   46.62-137.00  41.00  154
 97  \w     34.00  72.00   0.50    0.70    --  107.00 -94.00 -90.00   76
 98  \w     37.00  70.00   0.50    0.70    --  107.00 -61.00 -90.00   66
 99  \w     35.00  73.00   0.50    0.70    --  107.00 -61.00-180.00   76
100  \w     11.00  40.00   0.50    0.10    --   40.00  88.00-102.59   58
101  \w     15.00  41.00   0.50    0.10    --   44.00  89.00 -34.80   52
102  \w     38.00  77.00   0.50    0.10    --   60.00  74.00  11.03   78
103  \w     23.00  55.00   0.50    0.10    --   46.62  77.00  90.00   64
104  \w     32.00  64.00   0.50    0.10    --   56.00  77.00 137.98   64
105  \w     31.00  74.00   0.50    0.10    --   56.00  79.00 175.75   86
106  \w     84.00 132.00   0.50    0.70    --  107.00  77.00 150.00   96
107  \w      9.00  34.00   0.50    0.10    --   40.00  92.00 151.17   50
108  \w    -14.00  19.00   0.50    0.10    --   20.00 100.00 -31.79   66
109  \w    -82.00 -56.00   0.50    0.10    --  -46.62 137.00 104.00   52
110  \w   -120.00 -75.00   0.50    0.70    -- -100.00 137.00 104.00   90
111  \w   -111.00 -85.00   0.50    0.10    --  -46.62 -38.00-150.00   52
112  \w    -98.00 -61.00   0.50    0.70    --  -84.00 -75.00-143.54   74
113  \w    -98.00 -65.00   0.50    0.70    --  -88.00 -74.00-160.87   66
114  \w   -107.00 -72.00   0.50    0.70    --  -96.00 -78.00-167.20   70
115  \w   -115.00 -79.00   0.50    0.70    -- -100.00 -76.00-153.51   72
116  \w   -110.00 -77.00   0.50    0.70    -- -100.00 -77.00-111.79   66
117  \w   -120.00 -79.00   0.50    0.70    -- -100.00 -73.00-106.93   82
118  \w   -109.00 -77.00   0.50    0.70    -- -100.00 -77.00 -44.38   64
119  \w   -120.00 -76.00   0.50    0.70    -- -100.00 -77.00   0.00   88
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121  \w   -115.00 -77.00   0.50    0.70    -- -100.00 -76.00 109.75   76
122  \w   -105.00 -76.00   0.50    0.70    -- -100.00 -76.00 160.08   58
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124  \w   -148.00-122.00   0.50    0.70    -- -100.00 -77.00  30.00   52
125  \w   -126.00 -80.00   0.50    0.70    -- -100.00 -70.00  14.40   92
126  \w   -124.00 -76.00   0.50    0.70    -- -100.00 -77.00 -60.00   96
127  \w   -114.00 -76.00   0.50    0.70    -- -100.00 -78.00-141.51   76
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130  \w   -157.00 -75.00   0.50    0.70    -- -100.00 -79.00 -73.36  164
131  \w   -140.00 -75.00   0.50    0.70    -- -100.00 -79.00  62.81  130
132  \w   -143.00 -77.00   0.50    0.70    -- -100.00 -74.00 120.16  132
133  \w   -144.00 -75.00   0.50    0.70    -- -100.00 -80.00 119.26  138
134  \w   -140.00 -83.00   0.50    0.70    -- -100.00 -72.00 136.80  114
135  \w   -151.00-110.00   0.50    0.70    --  -80.00 -74.00 171.01   82
136  \w   -149.00 -76.00   0.50    0.70    -- -100.00 -77.00 150.00  146
137  \w   -157.00 -65.00   0.50    0.70    --  -84.00 -66.00 149.64  184
138  \w   -156.00-130.00   0.50    0.70    --  -96.00 -77.00  31.38   52
139  \w   -152.00-124.00   0.50    0.70    -- -100.00 -71.00  72.75   56
140  \w   -166.00-129.00   0.50    0.70    -- -100.00 -70.00  14.40   74
141  \w   -169.00 -77.00   0.50    0.70    -- -100.00 -77.00  98.02  184
142  \w   -172.00-146.00   0.50    0.70    -- -100.00-137.00  41.00   52
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144  \w   -172.00-145.00   0.50    0.70    -- -100.00 -77.00  72.04   54
145  \w   -163.00 -75.00   0.50    0.70    -- -100.00 -80.00  48.89  176
146  \w   -167.00-129.00   0.50    0.70    -- -100.00 -73.00-106.93   76
147  \w   -171.00 -76.00   0.50    0.70    -- -100.00 -78.00-173.59  190
148  \w   -167.00 -75.00   0.50    0.70    -- -100.00 -79.00-121.73  184
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150  \w   -172.00 -76.00   0.50    0.70    -- -100.00 -77.00 -30.00  192
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152  \w   -172.00-145.00   0.50    0.70    -- -100.00 -72.00 136.80   54
153  \w   -171.00-121.00   0.50    0.70    -- -100.00 -76.00 160.08  100
154  \w   -173.00 -77.00   0.50    0.70    -- -100.00 -74.00 164.89  192
155  \w   -172.00-134.00   0.50    0.70    -- -100.00 -74.00   9.36   76
156  \w   -172.00-122.00   0.50    0.70    -- -100.00 -77.00 -44.38  100
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158  \w   -171.00 -77.00   0.50    0.70    -- -100.00 -77.00 -63.52  188
159  \w   -173.00 -79.00   0.50    0.70    -- -100.00 -71.00 -23.21  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133916000
_diffrn_orient_matrix_UB_12      0.1408499000
_diffrn_orient_matrix_UB_13      -0.0211604000
_diffrn_orient_matrix_UB_21      0.0050579000
_diffrn_orient_matrix_UB_22      -0.0422306000
_diffrn_orient_matrix_UB_23      -0.0700491000
_diffrn_orient_matrix_UB_31      -0.0741977000
_diffrn_orient_matrix_UB_32      -0.0282860000
_diffrn_orient_matrix_UB_33      -0.0009614000
_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  0.0679
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            191818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.014
_diffrn_reflns_theta_min         4.200
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 4281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_coef       0.00077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0399P)^2^+0.8442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                9041
_reflns_number_total             9215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03452f2.cif
_cod_data_source_block           zhangmch_210507_4
_cod_depositor_comments
'Adding full bibliography for 1570130--1570133.cif.'
_cod_database_code               1570133
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.811
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H65A,H65B,H65C} of C65
 At 1.5 times of:
  {H67A,H67B,H67C} of C67, {H66A,H66B,H66C} of C66, {H25A,H25B,H25C} of C25,
  {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27
2.a Ternary CH refined with riding coordinates:
 C5(H5), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C6(H6), C59(H59), C50(H50), C14(H14), C54(H54), C18(H18), C57(H57),
 C21(H21), C39(H39), C12(H12), C56(H56), C41(H41), C53(H53), C20(H20), C42(H42),
  C40(H40), C52(H52), C33(H33), C29(H29), C51(H51), C13(H13), C11(H11),
 C32(H32), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C25(H25A,H25B,H25C), C67(H67A,H67B,H67C)
;
_shelx_res_checksum              792
_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 2.564
_oxdiff_exptl_absorpt_empirical_full_min 0.506