Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b16073

data_4517159
_publ_section_title
;
 Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and
 Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen
 Bonding Channels.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b16073
_journal_year                    2019
_chemical_formula_moiety         'C64 H62 N4 O'
_chemical_formula_sum            'C64 H62 N4 O'
_chemical_formula_weight         903.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-12 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.91490(10)
_cell_length_b                   37.9796(2)
_cell_length_c                   22.3564(2)
_cell_measurement_reflns_used    169535
_cell_measurement_temperature    135(40)
_cell_measurement_theta_max      73.3850
_cell_measurement_theta_min      2.3250
_cell_volume                     10116.77(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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      135(40)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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     19.00  48.00   0.50    2.50    --    0.00  57.00-180.00   58
  2  \w      0.00  25.00   0.50    2.50    --    0.00  53.00 123.53   50
  3  \w    -83.00   7.00   0.50    2.50    --    0.00 -57.00-180.00  180
  4  \w    -45.00 -18.00   0.50   10.00    --  -98.80  72.00-150.00   54
  5  \w   -109.00 -48.00   0.50   10.00    --  -98.80  38.00-180.00  122
  6  \w    -44.00  -9.00   0.50   10.00    --  -98.80  38.00-180.00   70
  7  \w   -152.00 -92.00   0.50   10.00    --  -98.80 -72.00   0.00  120
  8  \w   -104.00 -45.00   0.50   10.00    --  -98.80  57.00-180.00  118
  9  \w   -187.00 -90.00   0.50   10.00    --  -98.80 -19.00-150.00  194
 10  \w   -100.00 -57.00   0.50   10.00    --  -98.80  72.00-150.00   86
 11  \w    -37.00  11.00   0.50    2.50    --    0.00 -27.00-123.00   96
 12  \w    -73.00 -33.00   0.50   10.00    --  -98.80  57.00 120.00   80
 13  \w    -82.00 -13.00   0.50   10.00    --  -98.80  57.00-150.00  138
 14  \w   -134.00 -91.00   0.50   10.00    --  -98.80 -19.00 120.00   86
 15  \w   -111.00 -85.00   0.50   10.00    --  -98.80  72.00-180.00   52
 16  \w    -38.00 -12.00   0.50   10.00    --  -98.80  72.00-180.00   52
 17  \w   -111.00 -25.00   0.50   10.00    --  -98.80  19.00   0.00  172
 18  \w    -11.00  17.00   0.50   10.00    --    5.00 -38.00  30.00   56
 19  \w    -34.00  12.00   0.50   10.00    --    5.00 -72.00  30.00   92
 20  \w     11.00  62.00   0.50   10.00    --    5.00  38.00 -90.00  102
 21  \w    -81.00 -27.00   0.50   10.00    --    5.00 -38.00  30.00  108
 22  \w     -7.00  71.00   0.50   10.00    --    5.00  72.00  60.00  156
 23  \w     -9.00  60.00   0.50   10.00    --    5.00  46.00  42.72  138
 24  \w    -14.00  18.00   0.50   10.00    --    5.00 -38.00-120.00   64
 25  \w     -1.00  60.00   0.50   10.00    --    5.00  57.00-120.00  122
 26  \w    -33.00  18.00   0.50   10.00    --    5.00 -19.00  60.00  102
 27  \w     58.00  85.00   0.50   10.00    --    5.00  19.00 -30.00   54
 28  \w    -82.00 -55.00   0.50   10.00    --    5.00 -38.00-120.00   54
 29  \w     -9.00  18.00   0.50   10.00    --    5.00 -38.00-180.00   54
 30  \w     -7.00  78.00   0.50   10.00    --    5.00  38.00-180.00  170
 31  \w     18.00  61.00   0.50   10.00    --    5.00  19.00-180.00   86
 32  \w     16.00  62.00   0.50   10.00    --    5.00  53.00-151.22   92
 33  \w    -78.00 -53.00   0.50   10.00    --    5.00 -72.00  30.00   50
 34  \w     -9.00  18.00   0.50   10.00    --    5.00 -38.00 120.00   54
 35  \w     12.00  58.00   0.50   10.00    --    5.00  72.00 -90.00   92
 36  \w     11.00  37.00   0.50   10.00    --    5.00  57.00  90.00   52
 37  \w     -8.00  18.00   0.50   10.00    --    5.00 -38.00 -60.00   52
 38  \w     32.00  69.00   0.50   10.00    --    5.00  51.00  62.01   74
 39  \w     -8.00  48.00   0.50   10.00    --    5.00  19.00 -30.00  112
 40  \w     -7.00  41.00   0.50   10.00    --    5.00  19.00 120.00   96
 41  \w     44.00  69.00   0.50   10.00    --    5.00  57.00  90.00   50
 42  \w     33.00  66.00   0.50   10.00    --    5.00  48.00 -73.00   66
 43  \w     37.00  73.00   0.50   10.00    --    5.00  44.00 -49.15   72
 44  \w      1.00  43.00   0.50   10.00    --    5.00  19.00  60.00   84
 45  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -60.00-116.22   52
 46  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -55.00 -16.81   52
 47  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -44.00 112.92   52
 48  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -47.00 -89.12   52
 49  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -59.00 138.83   52
 50  \w   -112.00 -86.00   0.50   10.00    --  -98.80 -44.00 141.71   52
 51  \w   -128.00 -85.00   0.50   10.00    --  -98.80 -43.00 -79.92   86
 52  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -58.00 -19.92   50
 53  \w   -112.00 -86.00   0.50   10.00    --  -98.80 -44.00 -34.64   52
 54  \w   -167.00-141.00   0.50   10.00    --  -98.80 -44.00 141.71   52
 55  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -53.00-131.87   50
 56  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -64.00  28.51   52
 57  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -45.00  73.66   52
 58  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -42.00-139.73   52
 59  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -40.00 -29.97   50
 60  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -63.00-172.93   52
 61  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -61.00 107.13   52
 62  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -47.00 166.99   50
 63  \w   -181.00-155.00   0.50   10.00    --  -98.80 -61.00 107.13   52
 64  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -54.00  38.64   52
 65  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -58.00 -33.21   52
 66  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -62.00 -35.00   52
 67  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -63.00 103.83   52
 68  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -60.00  30.19   52
 69  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -65.00  46.32   52
 70  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -66.00 -18.54   52
 71  \w   -112.00 -10.00   0.50   10.00    --  -98.80  57.00  60.00  204
 72  \w   -113.00 -31.00   0.50   10.00    --  -98.80  72.00  30.00  164
 73  \w   -110.00 -77.00   0.50   10.00    --  -98.80  72.00 120.00   66
 74  \w   -110.00  -9.00   0.50   10.00    --  -98.80  72.00 -60.00  202
 75  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -45.00 176.05   50
 76  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -60.00  72.55   52
 77  \w   -112.00 -86.00   0.50   10.00    --  -98.80 -46.00-108.32   52
 78  \w   -112.00 -59.00   0.50   10.00    --  -98.80  72.00 -30.00  106
 79  \w   -160.00 -85.00   0.50   10.00    --  -98.80 -38.00  60.00  150
 80  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -46.00 164.52   52
 81  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -65.00-101.96   50
 82  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -60.00  45.19   50
 83  \w   -125.00 -85.00   0.50   10.00    --  -98.80 -46.00-155.38   80
 84  \w   -111.00 -86.00   0.50   10.00    --  -98.80 -58.00 -77.64   50
 85  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -56.00   8.20   52
 86  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -46.00  -8.92   52
 87  \w   -187.00-161.00   0.50   10.00    --  -98.80 -46.00 164.52   52
 88  \w   -139.00 -85.00   0.50   10.00    --  -98.80 -40.00  17.81  108
 89  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -62.00  -0.20   50
 90  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00 150.00   50
 91  \w   -184.00-158.00   0.50   10.00    --  -98.80 -62.00  -0.20   52
 92  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -46.00 135.42   52
 93  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -61.00 -57.15   52
 94  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -46.00  62.72   50
 95  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -47.00  55.00   50
 96  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -48.00   4.96   50
 97  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -55.00 157.01   50
 98  \w   -120.00 -85.00   0.50   10.00    --  -98.80 -32.00 153.70   70
 99  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -44.00 165.28   50
100  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -41.00 -65.12   52
101  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -59.00  56.11   50
102  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -64.00 -45.69   50
103  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -64.00-155.95   50
104  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -61.00 114.70   52
105  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00  30.00   50
106  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -72.00  30.00   50
107  \w   -112.00 -86.00   0.50   10.00    --  -98.80 -37.00-127.39   52
108  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -47.00 -52.67   52
109  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -56.00-175.63   50
110  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00  80.53   50
111  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00  21.78   50
112  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -56.00-160.87   50
113  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -61.00  -0.08   50
114  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -62.00-147.16   50
115  \w   -104.00 -49.00   0.50   10.00    --  -98.80  72.00  90.00  110
116  \w   -111.00 -86.00   0.50   10.00    --  -98.80 -58.00 172.31   50
117  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -60.00-128.68   50
118  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -61.00 -78.73   50
119  \w   -132.00 -86.00   0.50   10.00    --  -98.80 -45.00 -12.89   92
120  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -39.00-155.04   50
121  \w   -137.00 -85.00   0.50   10.00    --  -98.80 -38.00  30.00  104
122  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -38.00  90.00   50
123  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00 -90.00   50
124  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -45.00 -95.26   50
125  \w   -144.00 -85.00   0.50   10.00    --  -98.80 -50.00 -63.94  118
126  \w   -115.00 -86.00   0.50   10.00    --  -98.80 -35.00-116.46   58
127  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -46.00  95.74   50
128  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -47.00-124.04   50
129  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00 -96.19   50
130  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -58.00 -44.85   50
131  \w   -103.00 -57.00   0.50   10.00    --  -98.80  72.00-120.00   92
132  \w   -113.00 -88.00   0.50   10.00    --  -98.80  72.00 150.00   50
133  \w    -80.00 -39.00   0.50   10.00    --  -98.80  72.00 150.00   82
134  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -45.00  84.74   50
135  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -55.00-148.59   50
136  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -38.00 -53.03   52
137  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -56.00  -4.58   50
138  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -48.00 111.94   50
139  \w   -185.00-160.00   0.50   10.00    --  -98.80 -45.00 -12.89   50
140  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -56.00  72.47   50
141  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -55.00   8.86   50
142  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -60.00 -99.39   50
143  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -38.00 150.00   50
144  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -33.00 136.23   50
145  \w   -144.00 -86.00   0.50   10.00    --  -98.80 -32.00  65.47  116
146  \w   -130.00 -85.00   0.50   10.00    --  -98.80 -25.00  80.47   90
147  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -57.00 120.00   50
148  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -34.00 153.95   50
149  \w   -111.00 -85.00   0.50   10.00    --  -98.80 -40.00 115.89   52
150  \w   -162.00-134.00   0.50   10.00    --  -98.80 -41.00-177.84   56
151  \w   -130.00 -85.00   0.50   10.00    --  -98.80 -41.00-177.84   90
152  \w   -111.00 -86.00   0.50   10.00    --  -98.80 -48.00  51.62   50
153  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -48.00-119.76   50
154  \w   -187.00 -85.00   0.50   10.00    --  -98.80 -40.00 -91.11  204
155  \w   -153.00-128.00   0.50   10.00    --  -98.80 -45.00  84.74   50
156  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -52.00 136.41   50
157  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -47.00-174.94   50
158  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -50.00  96.05   50
159  \w   -110.00 -85.00   0.50   10.00    --  -98.80 -60.00 -64.60   50
160  \w   -111.00 -86.00   0.50   10.00    --  -98.80 -61.00  51.93   50
161  \w   -111.00 -86.00   0.50   10.00    --  -98.80 -56.00  57.20   50
162  \w   -110.00 -98.50   0.50   10.00    --  -98.80 -60.00  92.33   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1062687000
_diffrn_orient_matrix_UB_12      0.0205140000
_diffrn_orient_matrix_UB_13      0.0178724000
_diffrn_orient_matrix_UB_21      0.0587383000
_diffrn_orient_matrix_UB_22      0.0348439000
_diffrn_orient_matrix_UB_23      -0.0161727000
_diffrn_orient_matrix_UB_31      -0.0444226000
_diffrn_orient_matrix_UB_32      -0.0030391000
_diffrn_orient_matrix_UB_33      -0.0645857000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            358082
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         1.976
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
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    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         17842
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0501P)^2^+2.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17100
_reflns_number_total             17842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b16073_si_003.cif
_cod_data_source_block           20180918_2
_cod_database_code               4517159
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.958
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6720(5)
 0.3280(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C033-C1 \\sim C033-C1A
 with sigma of 0.02
 C033-C2 \\sim C033-C2A
 with sigma of 0.02
 C033-C4 \\sim C033-C4A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1AA) = Uanis(C03E)
Uanis(C03N) = Uanis(C0AA)
Uanis(C03Q) = Uanis(C2AA)
5. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=Sof(C1AA)=Sof(H1AD)=Sof(H1AE)=
 Sof(H1AF)=Sof(C2AA)=Sof(H2AD)=Sof(H2AE)=Sof(H2AF)=1-FVAR(2)
 Sof(C03E)=Sof(H6AA)=Sof(HH)=Sof(HI)=Sof(C03N)=Sof(H2BA)=Sof(HP)=Sof(HQ)=
 Sof(C03Q)=Sof(H4BA)=Sof(HR)=Sof(HS)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00N(H00N),
 C00U(H00U), C011(H011), C013(H013), C018(H018), C01C(H01C), C01D(H01D),
 C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01P(H01P), C01T(H01T), C01U(H01U), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C023(H023), C024(H024),
 C025(H025), C027(H027), C02A(H02H), C02D(H02I), C02F(H02F), C02G(H02K),
 C02I(H02L), C02J(H02J), C02N(H02N), C02Q(H02Q), C02V(H02V), C02Y(H02Y),
 C02Z(H02Z), C036(H036), C03B(H3AA), C03D(H5AA), C03I(H9AA), C03K(H03V),
 C03L(H0BA), C03O(H03W), C03P(H3BA), C03R(H03X)
6.b Idealised Me refined as rotating group:
 C02L(H02M,H02O,H02P), C02P(H02A,H02B,H02C), C02R(H02R,H02S,H02T), C02W(H02D,
 H02E,H02G), C031(H03Y,H,HA), C032(H03A,H03B,H03C), C034(H03D,H03E,H03F),
 C035(H03Z,HB,HC), C037(H03,HD,HE), C038(H03G,H03H,H03I), C039(H03J,H03K,H03L),
 C03A(H0AA,HF,HG), C03C(H03M,H03N,H03O), C03E(H6AA,HH,HI), C03F(H7AA,HJ,HK),
 C03G(H03P,H03Q,H03R), C03H(H8AA,HL,HM), C03J(H03S,H03T,H03U), C03M(H1BA,HN,HO),
  C03N(H2BA,HP,HQ), C03Q(H4BA,HR,HS), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,
 H4B,H4C), C4A(H4AA,H4AB,H4AC), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC),
 C0AA(H0AB,H0AC,H0AD), C1AA(H1AD,H1AE,H1AF), C2AA(H2AD,H2AE,H2AF)
;
_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.581