Development of a Hydrolysis-Based Small-Molecule Hydrogen Selenide (H2Se) Donor
Newton, Turner; Pluth, Michael D.; Chemical Science  (2019) –; doi:10.1039/C9SC04616J

data_1552415
_publ_section_title
;
 Development of a Hydrolysis-Based Small-Molecule Hydrogen Selenide (H2Se)
 Donor
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04616J
_journal_year                    2019
_chemical_formula_moiety         'C10 H13 N O P Se2, C4 H10 N O'
_chemical_formula_sum            'C14 H23 N2 O2 P Se2'
_chemical_formula_weight         440.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2019-09-12 deposited with the CCDC.    2019-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6520(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.50104(4)
_cell_length_b                   9.28018(3)
_cell_length_c                   30.05829(10)
_cell_measurement_reflns_used    104216
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      77.7770
_cell_measurement_theta_min      2.9340
_cell_volume                     3486.89(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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    -68.00  12.00   0.50    0.12    --  -48.30  85.00 128.00  160
  2  \w    -42.00  20.00   0.50    0.12    --  -48.30  37.00  60.00  124
  3  \w     -6.00  22.00   0.50    0.12    --   18.00  87.00  81.37   56
  4  \w      5.00  30.00   0.50    0.12    --   34.00  93.00  71.23   50
  5  \w     26.00  62.00   0.50    0.12    --   50.00  83.00  67.40   72
  6  \w     34.00  77.00   0.50    0.12    --   58.00  82.00  96.25   86
  7  \w     36.00  61.00   0.50    0.12    --   58.00  79.00 123.43   50
  8  \w     39.00  71.00   0.50    0.12    --   62.00  80.00  63.42   64
  9  \w     40.00  69.00   0.50    0.12    --   62.00  79.00  14.45   58
 10  \w     45.00  71.00   0.50    0.12    --   66.00  77.00 -38.84   52
 11  \w     40.00  87.00   0.50    0.12    --   62.00  79.00 -67.95   94
 12  \w    109.00 134.00   0.50    0.12    --   62.00  79.00 -67.95   50
 13  \w    109.00 134.00   0.50    0.12    --   62.00  79.00  14.45   50
 14  \w    133.00 159.00   0.50    0.49    --  107.75  85.00 128.00   52
 15  \w    142.00 177.00   0.50    0.49    --  107.75  77.00  90.00   70
 16  \w    141.00 176.00   0.50    0.49    --  107.75 125.00  60.00   70
 17  \w    139.00 176.00   0.50    0.49    --  107.75  83.00  49.37   74
 18  \w    153.00 178.00   0.50    0.49    --  107.75  61.00   0.00   50
 19  \w    141.00 168.00   0.50    0.49    --  107.75  61.00  60.00   54
 20  \w    124.00 150.00   0.50    0.49    --  107.75  77.00   0.00   52
 21  \w    129.00 155.00   0.50    0.49    --  107.75  61.00 -30.00   52
 22  \w    124.00 170.00   0.50    0.49    --  107.75  77.00  30.00   92
 23  \w    136.00 162.00   0.50    0.49    --  107.75  61.00  90.00   52
 24  \w    106.00 170.00   0.50    0.49    --  107.75  45.00  30.00  128
 25  \w    121.00 176.00   0.50    0.49    --  107.75  77.00 -30.00  110
 26  \w    132.00 164.00   0.50    0.49    --  107.75  77.00 -60.00   64
 27  \w    140.00 167.00   0.50    0.49    --  107.75  61.00-120.00   54
 28  \w    136.00 161.00   0.50    0.49    --   90.00  81.00-132.62   50
 29  \w    152.00 178.00   0.50    0.49    --  107.75  61.00-180.00   52
 30  \w    141.00 170.00   0.50    0.49    --  107.75  77.00-120.00   58
 31  \w    133.00 177.00   0.50    0.49    --  107.75  61.00 -90.00   88
 32  \w    140.00 173.00   0.50    0.49    --  107.75  15.00 -90.00   66
 33  \w    124.00 178.00   0.50    0.49    --  107.75  77.00-150.00  108
 34  \w    150.00 178.00   0.50    0.49    --  107.75 125.00 -90.00   56
 35  \w    129.00 175.00   0.50    0.49    --  107.75  77.00-180.00   92
 36  \w    116.00 154.00   0.50    0.49    --  107.75 125.00-180.00   76
 37  \w     98.00 164.00   0.50    0.49    --  107.75  45.00 -90.00  132
 38  \w     94.00 162.00   0.50    0.49    --  107.75  61.00-150.00  136
 39  \w     93.00 119.00   0.50    0.49    --  107.75  61.00 -30.00   52
 40  \w     89.00 143.00   0.50    0.49    --  107.75  73.00 -78.37  108
 41  \w     99.00 129.00   0.50    0.49    --  107.75 125.00 -90.00   60
 42  \w     87.00 113.00   0.50    0.49    --  107.75  77.00-150.00   52
 43  \w     94.00 139.00   0.50    0.49    --  107.75  61.00-120.00   90
 44  \w     98.00 144.00   0.50    0.49    --  107.75  45.00-150.00   92
 45  \w     93.00 141.00   0.50    0.49    --  107.75  61.00-180.00   96
 46  \w     86.00 139.00   0.50    0.49    --  107.75  77.00 -90.00  106
 47  \w     98.00 135.00   0.50    0.49    --  107.75  15.00 -90.00   74
 48  \w     93.00 139.00   0.50    0.49    --  107.75  61.00 -60.00   92
 49  \w     97.00 148.00   0.50    0.49    --  107.75  61.00   0.00  102
 50  \w    103.00 158.00   0.50    0.49    --  107.75 125.00  90.00  110
 51  \w     94.00 173.00   0.50    0.49    --  107.75  61.00 150.00  158
 52  \w    108.00 153.00   0.50    0.49    --  107.75  15.00 120.00   90
 53  \w     86.00 136.00   0.50    0.49    --  107.75  77.00 120.00  100
 54  \w     92.00 158.00   0.50    0.49    --  107.75 125.00 150.00  132
 55  \w     93.00 141.00   0.50    0.49    --  107.75  61.00  30.00   96
 56  \w     97.00 177.00   0.50    0.49    --  107.75  45.00   0.00  160
 57  \w     94.00 154.00   0.50    0.49    --  107.75  61.00 120.00  120
 58  \w     86.00 112.00   0.50    0.49    --  107.75  77.00   0.00   52
 59  \w     86.00 130.00   0.50    0.49    --  107.75  80.00  57.66   88
 60  \w     88.00 114.00   0.50    0.49    --  107.75  77.00 -30.00   52
 61  \w     86.00 113.00   0.50    0.49    --  107.75  77.00  30.00   54
 62  \w     87.00 131.00   0.50    0.49    --  107.75  77.00  90.00   88
 63  \w     92.00 135.00   0.50    0.49    --  107.75 125.00  60.00   86
 64  \w     80.00 106.00   0.50    0.49    --   98.00  69.00 103.16   52
 65  \w     93.00 132.00   0.50    0.49    --  107.75  61.00  90.00   78
 66  \w     93.00 119.00   0.50    0.49    --  107.75  61.00  60.00   52
 67  \w     77.00 109.00   0.50    0.49    --   98.00  76.00  -1.00   64
 68  \w     86.00 125.00   0.50    0.49    --  107.75  77.00 -60.00   78
 69  \w     93.00 119.00   0.50    0.49    --  107.75  61.00 -90.00   52
 70  \w     95.00 134.00   0.50    0.49    --  107.75  63.00-127.18   78
 71  \w     87.00 113.00   0.50    0.49    --  107.75  77.00-180.00   52
 72  \w     86.00 133.00   0.50    0.49    --  107.75  77.00-120.00   94
 73  \w     90.00 119.00   0.50    0.12    --   48.30  19.00-180.00   58
 74  \w     67.00  93.00   0.50    0.49    --   90.00  81.00-132.62   52
 75  \w     39.00  71.00   0.50    0.12    --   48.30  19.00-180.00   64
 76  \w     32.00  61.00   0.50    0.12    --   54.00  81.00-156.13   58
 77  \w     36.00  62.00   0.50    0.12    --   58.00  77.00-104.38   52
 78  \w     32.00  57.00   0.50    0.12    --   54.00  79.00 -73.91   50
 79  \w     26.00  58.00   0.50    0.12    --   50.00  83.00 -33.88   64
 80  \w     49.00  74.00   0.50    0.12    --   70.00  76.00 -27.81   50
 81  \w     72.00  98.00   0.50    0.49    --   94.00  77.00 -33.00   52
 82  \w     70.00 164.00   0.50    0.49    --   94.00  83.00  27.58  188
 83  \w     86.00 156.00   0.50    0.49    --  107.75  77.00 150.00  140
 84  \w     83.00 133.00   0.50    0.49    --  107.75  83.00  49.37  100
 85  \w     37.00  67.00   0.50    0.49    --  107.75 -61.00-150.00   60
 86  \w     75.00 101.00   0.50    0.49    --  107.75 -77.00-180.00   52
 87  \w     85.00 110.00   0.50    0.49    --  107.75 -98.00 -96.36   50
 88  \w     82.00 116.00   0.50    0.49    --  107.75-125.00-150.00   68
 89  \w     88.00 116.00   0.50    0.49    --  107.75-125.00-180.00   56
 90  \w     83.00 116.00   0.50    0.49    --  107.75-125.00-120.00   66
 91  \w     89.00 115.00   0.50    0.49    --  107.75-125.00 -60.00   52
 92  \w     75.00 116.00   0.50    0.49    --  107.75-125.00 -30.00   82
 93  \w     72.00  99.00   0.50    0.49    --  107.75 -94.00 -30.00   54
 94  \w     69.00 116.00   0.50    0.49    --  107.75-125.00  30.00   94
 95  \w     87.00 112.00   0.50    0.49    --  107.75-125.00  60.00   50
 96  \w     96.00 135.00   0.50    0.49    --  107.75 -91.00 104.11   78
 97  \w     78.00 116.00   0.50    0.49    --  107.75-125.00 120.00   76
 98  \w     55.00 106.00   0.50    0.49    --  107.75 -85.00   8.00  102
 99  \w     77.00 131.00   0.50    0.49    --  107.75 -83.00 -44.63  108
100  \w     49.00  95.00   0.50    0.49    --  107.75 -77.00  30.00   92
101  \w     38.00  68.00   0.50    0.49    --  107.75-125.00  60.00   60
102  \w     37.00  78.00   0.50    0.49    --  107.75 -91.00 104.11   82
103  \w     36.00  86.00   0.50    0.49    --  107.75 -77.00 150.00  100
104  \w     44.00  95.00   0.50    0.49    --  107.75 -94.00 120.00  102
105  \w     39.00 108.00   0.50    0.49    --  107.75 -94.00  30.00  138
106  \w     45.00  71.00   0.50    0.49    --  107.75 -98.00 -96.36   52
107  \w     42.00 103.00   0.50    0.49    --  107.75 -77.00 -90.00  122
108  \w     47.00  73.00   0.50    0.49    --  107.75 -83.00 -44.63   52
109  \w     37.00  77.00   0.50    0.49    --  107.75-125.00 -60.00   80
110  \w     36.00  63.00   0.50    0.49    --  107.75 -94.00 -30.00   54
111  \w     37.00  62.00   0.50    0.49    --  107.75-125.00 -30.00   50
112  \w     38.00  66.00   0.50    0.49    --  107.75-125.00  30.00   56
113  \w     37.00  79.00   0.50    0.49    --  107.75 -77.00 120.00   84
114  \w     38.00  71.00   0.50    0.49    --  107.75 -61.00 150.00   66
115  \w     36.00  71.00   0.50    0.49    --  107.75 -61.00  30.00   70
116  \w     37.00  77.00   0.50    0.49    --  107.75 -77.00-120.00   80
117  \w     36.00 105.00   0.50    0.49    --  107.75 -77.00-150.00  138
118  \w     36.00  61.00   0.50    0.49    --  107.75-125.00-150.00   50
119  \w     38.00  75.00   0.50    0.49    --  107.75-125.00-180.00   74
120  \w     36.00  71.00   0.50    0.49    --  107.75 -77.00-180.00   70
121  \w     37.00  65.00   0.50    0.49    --  107.75-125.00-120.00   56
122  \w     36.00  73.00   0.50    0.49    --  107.75 -94.00-150.00   74
123  \w    -22.00  74.00   0.50    0.12    --   48.30 -85.00   8.00  192
124  \w     17.00  45.00   0.50    0.12    --   42.00  84.00 -12.01   56
125  \w     10.00  35.00   0.50    0.12    --   38.00  90.00-117.01   50
126  \w    -39.00 -14.00   0.50    0.12    --   10.00 130.00-131.44   50
127  \w   -121.00 -37.00   0.50    0.12    --  -48.30 -19.00 -60.00  168
128  \w    -77.00 -52.00   0.50    0.49    --  -70.00 -68.00 -24.67   50
129  \w    -59.00 -30.00   0.50    0.12    --  -54.00 -82.00   7.30   58
130  \w    -74.00 -46.00   0.50    0.12    --  -66.00 -73.00 117.66   56
131  \w    -61.00 -33.00   0.50    0.12    --  -58.00 -83.00 164.51   56
132  \w    -74.00 -49.00   0.50    0.49    --  -74.00 -83.00 115.00   50
133  \w    -92.00 -37.00   0.50    0.12    --  -48.30 -37.00  90.00  110
134  \w    -78.00 -53.00   0.50    0.49    --  -74.00 -74.00 -16.44   50
135  \w    -78.00 -53.00   0.50    0.49    --  -78.00 -83.00 -71.93   50
136  \w    -76.00 -50.00   0.50    0.49    --  -74.00 -82.00 -97.54   52
137  \w    -70.00 -45.00   0.50    0.49    --  -70.00 -83.00-136.67   50
138  \w    -75.00 -49.00   0.50    0.49    --  -74.00 -83.00-163.29   52
139  \w    -79.00 -54.00   0.50    0.49    --  -78.00 -82.00-138.63   50
140  \w    -82.00 -55.00   0.50    0.49    --  -78.00 -83.00-101.02   54
141  \w    -87.00 -54.00   0.50    0.49    --  -78.00 -83.00-164.45   66
142  \w    -88.00 -63.00   0.50    0.49    --  -86.25 -80.00-170.02   50
143  \w    -89.00 -64.00   0.50    0.49    --  -86.25 -77.00-180.00   50
144  \w    -89.00 -64.00   0.50    0.49    --  -86.25 -77.00-140.20   50
145  \w    -88.00 -62.00   0.50    0.49    --  -86.25 -82.00-101.45   52
146  \w    -93.00 -64.00   0.50    0.49    --  -86.25 -81.00 -63.21   58
147  \w    -88.00 -62.00   0.50    0.49    --  -86.25 -82.00 -32.04   52
148  \w    -91.00 -66.00   0.50    0.49    --  -86.25 -72.00  -3.48   50
149  \w    -96.00 -65.00   0.50    0.49    --  -86.25 -77.00  60.00   62
150  \w    -83.00 -49.00   0.50    0.49    --  -74.00 -83.00  97.25   68
151  \w    -90.00 -50.00   0.50    0.49    --  -74.00 -82.00  70.60   80
152  \w    -91.00 -65.00   0.50    0.49    --  -86.25 -77.00 150.00   52
153  \w    -90.00 -64.00   0.50    0.49    --  -86.25 -77.00 162.26   52
154  \w   -102.00 -66.00   0.50    0.49    --  -86.25 -72.00 121.38   72
155  \w   -108.00 -57.00   0.50    0.49    --  -78.00 -82.00  40.29  102
156  \w    -91.00 -65.00   0.50    0.49    --  -86.25 -75.00  -9.65   52
157  \w    -90.00 -64.00   0.50    0.49    --  -86.25 -77.00 -60.00   52
158  \w    -92.00 -66.00   0.50    0.49    --  -86.25 -72.00 -29.53   52
159  \w    -92.00 -66.00   0.50    0.49    --  -86.25 -74.00  18.08   52
160  \w   -122.00 -48.00   0.50    0.12    --  -48.30 -19.00  30.00  148
161  \w   -106.00 -64.00   0.50    0.49    --  -86.25 -77.00 -90.00   84
162  \w   -141.00-116.00   0.50    0.49    --  -86.25 -85.00   8.00   50
163  \w   -150.00-124.00   0.50    0.49    --  -86.25 -75.00  -9.65   52
164  \w   -139.00-113.00   0.50    0.49    --  -74.00 -83.00 115.00   52
165  \w    -87.00 -62.00   0.50    0.49    --  -86.25  85.00 128.00   50
166  \w    -13.00  17.00   0.50    0.12    --   18.00 101.00 154.90   60
167  \w     18.00  43.00   0.50    0.12    --   46.00  91.00 148.42   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      0.1160341000
_diffrn_orient_matrix_UB_12      0.0004989000
_diffrn_orient_matrix_UB_13      -0.0167408000
_diffrn_orient_matrix_UB_21      -0.0363545000
_diffrn_orient_matrix_UB_22      0.0817170000
_diffrn_orient_matrix_UB_23      -0.0421483000
_diffrn_orient_matrix_UB_31      0.0201076000
_diffrn_orient_matrix_UB_32      0.1444987000
_diffrn_orient_matrix_UB_33      0.0238793000
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            156605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.077
_diffrn_reflns_theta_min         2.940
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.219
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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_density_diffrn    1.677
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.428(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         14852
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.7361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14608
_reflns_number_total             14852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04616j2.cif
_cod_data_source_block           rtn2_abs
_cod_original_cell_volume        3486.892(19)
_cod_database_code               1552415
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         c56H89N9O7P4Se
_chemical_oxdiff_usercomment     'Crystallized from hexane/CH2Cl2.'
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.468
_reflns_odcompleteness_completeness 97.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.572(16)
 0.428(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
3. Restrained distances
 N22-H22A = N22-H22B = N42_$1-H42B_$1 = N42_$1-H42A_$1 = N32_$2-H32B_$2 =
 N32_$2-H32A_$2 = N12_$3-H12A_$3 = N12_$3-H12B_$3
 0.88 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C109(H10E,H10F), C110(H11A,H11B), C111(H11C,
 H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,H11J), C207(H20A,H20B),
 C208(H20C,H20D), C209(H20E,H20F), C210(H21A,H21B), C211(H21C,H21D), C212(H21E,
 H21F), C213(H21G,H21H), C214(H21I,H21J), C307(H30A,H30B), C308(H30C,H30D),
 C309(H30E,H30F), C310(H31A,H31B), C407(H40A,H40B), C408(H40C,H40D), C409(H40E,
 H40F), C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H),
 C414(H41I,H41J), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J)
4.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C302(H302), C303(H303),
 C304(H304), C305(H305), C306(H306), C402(H402), C403(H403), C404(H404),
 C405(H405), C406(H406)
;
_shelx_res_checksum              86754
_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 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.875