Modeling Biologically Important NH···π Interactions Using <i>peri</i>-Disubstituted Naphthalenes.
Pozharskii, Alexander F.; Dyablo, Olga V.; Pogosova, Olga G.; Ozeryanskii, Valery A.; Filarowski, Aleksander; Vasilikhina, Kseniya M.; Dzhangiryan, Narek A.; The Journal of organic chemistry 85 (2020) 12468–12481; doi:10.1021/acs.joc.0c01697

data_4038817
_publ_section_title
;
 Modeling Biologically Important NH&#x00B7;&#x00B7;&#x00B7;\p Interactions
 Using <i>peri</i>-Disubstituted Naphthalenes.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12468
_journal_page_last               12481
_journal_paper_doi               10.1021/acs.joc.0c01697
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C22 H20 N, B F4'
_chemical_formula_sum            'C22 H20 B F4 N'
_chemical_formula_weight         385.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.044(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0267(4)
_cell_length_b                   8.0762(3)
_cell_length_c                   19.1306(5)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.3900
_cell_measurement_theta_min      4.1390
_cell_volume                     1847.83(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (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_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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   -107.00 -76.00   0.50    2.16    --  -38.95 -27.00 -45.00   62
  2  \w    -49.00 -23.00   0.50    2.16    --  -38.95 -27.00 -45.00   52
  3  \w    -31.00   5.00   0.50    2.16    --   38.95 -27.00 -45.00   72
  4  \w     29.00 100.00   0.50    2.16    --   38.95  27.00 117.00  142
  5  \w     30.00 113.00   0.50    8.64    --  100.00 -27.00 -45.00  166
  6  \w     97.00 142.00   0.50    8.64    --  100.00  27.00 117.00   90
  7  \w    -43.00  27.00   0.50    2.16    --  -38.95  43.00-150.00  140
  8  \w    -57.00 -17.00   0.50    2.16    --  -38.95  54.00 -90.00   80
  9  \w   -104.00 -76.00   0.50    2.16    --  -38.95 -32.00 -60.00   56
 10  \w     -5.00  21.00   0.50    2.16    --  -38.95  27.00 117.00   52
 11  \w    -70.00 -36.00   0.50    2.16    --  -38.95 -32.00 -60.00   68
 12  \w    -42.00 -16.00   0.50    2.16    --  -38.95  27.00 117.00   52
 13  \w     -9.00  17.00   0.50    2.16    --  -38.95  54.00 -90.00   52
 14  \w     28.00  53.00   0.50    2.16    --   38.95  54.00 -90.00   50
 15  \w    -10.00  22.00   0.50    2.16    --   38.95-104.00 -90.00   64
 16  \w    -29.00  30.00   0.50    2.16    --   38.95 -32.00   0.00  118
 17  \w     33.00  58.00   0.50    2.16    --   38.95 -65.00-150.00   50
 18  \w     44.00  69.00   0.50    2.16    --   38.95-104.00 -90.00   50
 19  \w     70.00  97.00   0.50    2.16    --   38.95  54.00 -90.00   54
 20  \w    -13.00  12.00   0.50    2.16    --   38.95 -65.00-150.00   50
 21  \w     32.00  74.00   0.50    8.64    --  100.00-111.00 120.00   84
 22  \w    109.00 151.00   0.50    8.64    --  100.00  37.00 150.00   84
 23  \w    109.00 155.00   0.50    8.64    --  100.00  30.00   0.00   92
 24  \w     40.00 118.00   0.50    8.64    --  100.00 -61.00   0.00  156
 25  \w     34.00 124.00   0.50    8.64    --  100.00 -69.00 120.00  180
 26  \w    127.00 156.00   0.50    8.64    --  100.00  61.00 -60.00   58
 27  \w     35.00 109.00   0.50    8.64    --  100.00 -45.00 120.00  148
 28  \w     78.00 113.00   0.50    8.64    --  100.00  61.00 -60.00   70
 29  \w     77.00 102.00   0.50    8.64    --  100.00 -93.00  60.00   50
 30  \w     83.00 118.00   0.50    8.64    --  100.00 -22.00  90.00   70
 31  \w     72.00 105.00   0.50    8.64    --  100.00 133.00 120.00   66
 32  \w    108.00 157.00   0.50    8.64    --  100.00  53.00 120.00   98
 33  \w     89.00 114.00   0.50    8.64    --  100.00  77.00-150.00   50
 34  \w     81.00 107.00   0.50    8.64    --  100.00-111.00 120.00   52
 35  \w     81.00 123.00   0.50    8.64    --  100.00  93.00-120.00   84
 36  \w     97.00 123.00   0.50    8.64    --  100.00  45.00-120.00   52
 37  \w    130.00 155.00   0.50    8.64    --  100.00  30.00 -90.00   50
 38  \w     75.00 101.00   0.50    8.64    --  100.00 -61.00 120.00   52
 39  \w     90.00 115.00   0.50    8.64    --  100.00 -37.00   0.00   50
 40  \w    114.00 139.00   0.50    8.64    --  100.00  53.00-180.00   50
 41  \w     86.00 112.00   0.50    8.64    --  100.00  53.00-180.00   52
 42  \w     49.00  77.00   0.50    8.64    --  100.00 -37.00   0.00   56
 43  \w     45.00 108.00   0.50    8.64    --  100.00 -93.00 120.00  126
 44  \w     40.00  65.00   0.50    8.64    --  100.00 -22.00  90.00   50
 45  \w     16.00  52.00   0.50    2.16    --   38.95  77.00-180.00   72
 46  \w    -40.00 -14.00   0.50    2.16    --  -38.95 -77.00-180.00   52
 47  \w    -82.00 -56.00   0.50    2.16    --  -38.95 -77.00-180.00   52
 48  \w    -99.00 -57.00   0.50    2.16    --  -38.95 -54.00-120.00   84
 49  \w    -49.00 -19.00   0.50    2.16    --  -38.95 -54.00-120.00   60
 50  \w     21.00  46.00   0.50    2.16    --   38.95  77.00-150.00   50
 51  \w     66.00  92.00   0.50    2.16    --   38.95  65.00-120.00   52
 52  \w     13.00  39.00   0.50    2.16    --   38.95  77.00-120.00   52
 53  \w     71.00  96.00   0.50    2.16    --   38.95  77.00-180.00   50
 54  \w     17.00  43.00   0.50    2.16    --   38.95  65.00-120.00   52
 55  \w     18.00  48.00   0.50    2.16    --   38.95 -65.00  90.00   60
 56  \w     17.00  43.00   0.50    2.16    --   38.95  65.00 -60.00   52
 57  \w     47.00  73.00   0.50    2.16    --   38.95  77.00-150.00   52
 58  \w     29.00  54.00   0.50    2.16    --   38.95  54.00-120.00   50
 59  \w     -6.00  30.00   0.50    2.16    --   38.95 -32.00 -30.00   72
 60  \w     23.00  48.00   0.50    2.16    --   38.95  54.00-150.00   50
 61  \w    121.00 148.00   0.50    8.64    --  100.00  69.00-180.00   54
 62  \w     76.00 102.00   0.50    8.64    --  100.00  69.00-180.00   52
 63  \w    114.00 144.00   0.50    8.64    --  100.00  77.00 -90.00   60
 64  \w    123.00 149.00   0.50    8.64    --  100.00  77.00-150.00   52
 65  \w     74.00 100.00   0.50    8.64    --  100.00  77.00-150.00   52
 66  \w     73.00  98.00   0.50    8.64    --  100.00  77.00 -90.00   50
 67  \w    117.00 143.00   0.50    8.64    --  100.00  66.00-160.57   52
 68  \w     39.00  72.00   0.50    8.64    --  100.00 -22.00  60.00   66
 69  \w     94.00 119.00   0.50    8.64    --  100.00 -22.00  60.00   50
 70  \w     78.00 135.00   0.50    8.64    --  100.00  61.00-120.00  114
 71  \w     73.00  99.00   0.50    8.64    --  100.00  77.00-120.00   52
 72  \w     77.00 102.00   0.50    8.64    --  100.00  68.00 165.25   50
 73  \w    130.00 155.00   0.50    8.64    --  100.00  68.00 165.25   50
 74  \w     73.00 103.00   0.50    8.64    --  100.00  77.00-180.00   60
 75  \w     78.00 103.00   0.50    8.64    --  100.00  61.00 150.00   50
 76  \w     79.00 119.00   0.50    8.64    --  100.00  57.00 158.51   80
 77  \w     68.00  94.00   0.50    8.64    --  100.00 -53.00-120.00   52
 78  \w    108.00 134.00   0.50    8.64    --  100.00  77.00 120.00   52
 79  \w     79.00 105.00   0.50    8.64    --  100.00  77.00 120.00   52
 80  \w     76.00 102.00   0.50    8.64    --  100.00  69.00 -90.00   52
 81  \w     79.00 105.00   0.50    8.64    --  100.00  61.00-180.00   52
 82  \w    112.00 157.00   0.50    8.64    --  100.00  69.00-120.00   90
 83  \w    108.00 154.00   0.50    8.64    --  100.00  61.00-150.00   92
 84  \w     78.00 104.00   0.50    8.64    --  100.00  61.00-150.00   52
 85  \w     80.00 130.00   0.50    8.64    --  100.00  53.00 -90.00  100
 86  \w     38.00  78.00   0.50    8.64    --  100.00 -22.00 150.00   80
 87  \w     83.00 108.00   0.50    8.64    --  100.00 -93.00   0.00   50
 88  \w    132.00 157.00   0.50    8.64    --  100.00  77.00 150.00   50
 89  \w     30.00  62.00   0.50    8.64    --  100.00 -93.00   0.00   64
 90  \w     78.00 104.00   0.50    8.64    --  100.00  61.00 -90.00   52
 91  \w     76.00 106.00   0.50    8.64    --  100.00  69.00-150.00   60
 92  \w    119.00 144.00   0.50    8.64    --  100.00  61.00 150.00   50
 93  \w    105.00 136.00   0.50    8.64    --  100.00 133.00 -60.00   62
 94  \w     73.00  98.00   0.50    8.64    --  100.00  77.00 150.00   50
 95  \w     87.00 112.00   0.50    8.64    --  100.00  30.00 120.00   50
 96  \w     86.00 111.00   0.50    8.64    --  100.00  45.00 -90.00   50
 97  \w     80.00 106.00   0.50    8.64    --  100.00  53.00-120.00   52
 98  \w     34.00  60.00   0.50    8.64    --  100.00 -93.00 -90.00   52
 99  \w     76.00 101.00   0.50    8.64    --  100.00  69.00-120.00   50
100  \w     77.00 111.00   0.50    8.64    --  100.00  66.00-160.57   68
101  \w     49.00  75.00   0.50    2.16    --   38.95-119.00-115.00   52
102  \w    -61.00 -26.00   0.50    2.16    --  -38.95  65.00  30.00   70
103  \w    -66.00 -40.00   0.50    2.16    --  -38.95  77.00  90.00   52
104  \w    -35.00  10.00   0.50    2.16    --  -38.95  77.00  90.00   90
105  \w      2.00  28.00   0.50    2.16    --   38.95 -65.00 -60.00   52
106  \w     46.00  85.00   0.50    2.16    --   38.95-138.00 120.00   78
107  \w     93.00 122.00   0.50    8.64    --  100.00-133.00 -30.00   58
108  \w     68.00 125.00   0.50    8.64    --  100.00 -77.00 -60.00  114
109  \w     65.00 110.00   0.50    8.64    --  100.00 -53.00 -90.00   90
110  \w     83.00 123.00   0.50    8.64    --  100.00-133.00 120.00   80
111  \w     75.00 101.00   0.50    8.64    --  100.00 -69.00-150.00   52
112  \w    108.00 134.00   0.50    8.64    --  100.00  30.00 -30.00   52
113  \w     41.00  67.00   0.50    8.64    --  100.00 -93.00 150.00   52
114  \w     82.00 108.00   0.50    8.64    --  100.00 -93.00 150.00   52
115  \w     95.00 122.00   0.50    8.64    --  100.00-133.00  60.00   54
116  \w     77.00 102.00   0.50    8.64    --  100.00 -30.00-120.00   50
117  \w     47.00  73.00   0.50    8.64    --  100.00 -69.00-150.00   52
118  \w     50.00  95.00   0.50    8.64    --  100.00 -61.00  90.00   90
119  \w     55.00 109.00   0.50    8.64    --  100.00-111.00 -60.00  108
120  \w     56.00  81.00   0.50    8.64    --  100.00-111.00 -90.00   50
121  \w    103.00 129.00   0.50    8.64    --  100.00  30.00 -60.00   52
122  \w     82.00 107.00   0.50    8.64    --  100.00  93.00 -30.00   50
123  \w    132.00 157.00   0.50    8.64    --  100.00  93.00  30.00   50
124  \w     35.00  85.00   0.50    8.64    --  100.00 -37.00-120.00  100
125  \w     66.00  92.00   0.50    8.64    --  100.00 -53.00  30.00   52
126  \w     32.00  93.00   0.50    8.64    --  100.00 -93.00 -60.00  122
127  \w     43.00  69.00   0.50    2.16    --   38.95-119.00-115.00   52
128  \w    -35.00 -10.00   0.50    2.16    --    8.00 113.00 -32.47   50
129  \w    -20.00   5.00   0.50    2.16    --   24.00 115.00 179.35   50
130  \w    -13.00  12.00   0.50    2.16    --   24.00 102.00   6.65   50
131  \w     -4.00  22.00   0.50    2.16    --   28.00  97.00  91.68   52
132  \w      1.00  26.00   0.50    2.16    --   32.00  89.00 -88.43   50
133  \w     -1.00  24.00   0.50    2.16    --   32.00  94.00 -61.71   50
134  \w     -1.00  24.00   0.50    2.16    --   32.00  92.00  40.84   50
135  \w      6.00  33.00   0.50    2.16    --   36.00  87.00  98.99   54
136  \w      5.00  30.00   0.50    2.16    --   36.00  89.00-172.32   50
137  \w      6.00  31.00   0.50    2.16    --   36.00  87.00 -30.69   50
138  \w    -60.00  -8.00   0.50    2.16    --  -38.95  65.00 -30.00  104
139  \w     11.00  36.00   0.50    2.16    --   40.00  83.00  -8.52   50
140  \w     16.00  41.00   0.50    2.16    --   44.00  82.00   8.81   50
141  \w     16.00  41.00   0.50    2.16    --   44.00  82.00-125.70   50
142  \w     16.00  41.00   0.50    2.16    --   44.00  80.00  98.80   50
143  \w     16.00  41.00   0.50    2.16    --   44.00  80.00 -50.29   50
144  \w     16.00  41.00   0.50    2.16    --   44.00  80.00 155.15   50
145  \w     16.00  43.00   0.50    2.16    --   44.00  80.00  39.48   54
146  \w     90.00 115.00   0.50    2.16    --   48.00  77.00 -98.31   50
147  \w     21.00  46.00   0.50    2.16    --   48.00  77.00 -98.31   50
148  \w     25.00  53.00   0.50    2.16    --   52.00  77.00-143.75   56
149  \w     27.00  53.00   0.50    2.16    --   52.00  76.00 101.33   52
150  \w     27.00  53.00   0.50    2.16    --   52.00  77.00 -17.26   52
151  \w     28.00  53.00   0.50    2.16    --   52.00  75.00 157.57   50
152  \w     84.00 110.00   0.50    2.16    --   52.00  77.00 -17.26   52
153  \w     27.00  53.00   0.50    2.16    --   52.00  75.00  72.65   52
154  \w     32.00  58.00   0.50    2.16    --   56.00  69.00   0.69   52
155  \w     29.00  55.00   0.50    2.16    --   56.00  77.00 -77.26   52
156  \w     34.00  92.00   0.50    2.16    --   60.00  76.00  34.08  116
157  \w     35.00  66.00   0.50    2.16    --   60.00  73.00 159.79   62
158  \w     46.00  71.00   0.50    2.16    --   64.00  50.00  85.84   50
159  \w     42.00  68.00   0.50    2.16    --   68.00  77.00 109.51   52
160  \w     45.00  71.00   0.50    2.16    --   68.00  69.00-118.37   52
161  \w     94.00 123.00   0.50    2.16    --   68.00  64.00  95.08   58
162  \w     45.00  70.00   0.50    2.16    --   68.00  64.00  95.08   50
163  \w     42.00  68.00   0.50    2.16    --   68.00  76.00 -60.75   52
164  \w     45.00  70.00   0.50    8.64    --   72.00  77.00 179.76   50
165  \w     48.00  73.00   0.50    8.64    --   72.00  67.00  12.99   50
166  \w     49.00  75.00   0.50    8.64    --   72.00  71.00 155.36   52
167  \w     53.00  79.00   0.50    8.64    --   76.00  63.00 -22.34   52
168  \w     54.00  80.00   0.50    8.64    --   76.00  62.00-102.47   52
169  \w     49.00  86.00   0.50    8.64    --   76.00  77.00 -88.86   74
170  \w     56.00  98.00   0.50    8.64    --   80.00  69.00 113.32   84
171  \w     54.00  99.00   0.50    8.64    --   80.00  75.00 122.96   90
172  \w     63.00  89.00   0.50    8.64    --   80.00  65.00-151.41   52
173  \w     54.00  80.00   0.50    8.64    --   80.00  76.00 -65.37   52
174  \w     60.00  86.00   0.50    8.64    --   84.00  71.00-167.32   52
175  \w     59.00  85.00   0.50    8.64    --   84.00  76.00-108.72   52
176  \w     62.00  87.00   0.50    8.64    --   88.00  74.00 -26.93   50
177  \w     69.00  95.00   0.50    8.64    --   96.00  77.00-136.71   52
178  \w     55.00 107.00   0.50    8.64    --  100.00 -45.00  90.00  104
179  \w     76.00 102.00   0.50    8.64    --  100.00  69.00   0.00   52
180  \w     76.00 101.00   0.50    8.64    --  100.00  69.00  90.00   50
181  \w    108.00 144.00   0.50    8.64    --  100.00  77.00 -30.00   72
182  \w    132.00 157.00   0.50    8.64    --  100.00  77.00  60.00   50
183  \w     73.00 107.00   0.50    8.64    --  100.00  77.00 120.00   68
184  \w     75.00 130.00   0.50    8.64    --  100.00  77.00  30.00  110
185  \w     72.00  98.00   0.50    8.64    --  100.00 -45.00 -90.00   52
186  \w     73.00 101.00   0.50    8.64    --  100.00  77.00 -30.00   56
187  \w     78.00 156.00   0.50    8.64    --  100.00  61.00  60.00  156
188  \w     73.00 104.00   0.50    8.64    --  100.00  77.00  60.00   62
189  \w     29.00  93.00   0.50    8.64    --  100.00 -15.00  30.00  128
190  \w     73.00 141.00   0.50    8.64    --  100.00  77.00   0.00  136
191  \w     73.00 133.00   0.50    8.64    --  100.00  77.00 -60.00  120
192  \w     78.00 104.00   0.50    8.64    --  100.00  61.00 120.00   52
193  \w     77.00 142.00   0.50    8.64    --  100.00  69.00  30.00  130
194  \w     74.00 116.00   0.50    8.64    --  100.00  77.00  90.00   84
195  \w     63.00  89.00   0.50    8.64    --  100.00 -15.00-180.00   52
196  \w     25.00  56.00   0.50    8.64    --  100.00 -15.00-180.00   62
197  \w     85.00 134.00   0.50    8.64    --  100.00  93.00 -60.00   98
198  \w     78.00 104.00   0.50    8.64    --  100.00  61.00  30.00   52
199  \w     53.00  91.00   0.50    8.64    --  100.00 -37.00-180.00   76
200  \w     26.00  96.00   0.50    8.64    --  100.00 -15.00-120.00  140
201  \w    105.00 131.00   0.50    8.64    --  100.00  69.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.902
_diffrn_reflns_theta_min         4.154
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
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    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0821
_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^)+(0.0770P)^2^+3.4071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3155
_reflns_number_total             3539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01697_si_001.cif
_cod_data_source_block           Struct-4
_cod_depositor_comments
'Adding full bibliography for 4038815--4038822.cif.'
_cod_database_code               4038817
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1)=Sof(F3)=Sof(F4)=1-FVAR(1)
 Sof(F26)=Sof(F28)=Sof(F27)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C20(H20), C2(H2), C13(H13), C8(H8), C6(H6), C4(H4), C3(H3),
 C18(H18), C15(H15), C7(H7), C16(H16), C17(H17)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              30620
_shelx_hkl_checksum              33274
_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
;