Structure and emission properties of dinuclear copper(i) complexes with pyridyltriazole
Gusev, Alexey; Kiskin, Mikhail; Braga, Elena; Zamnius, Ekaterina; Kryukova, Mariya; Karaush-Karmazin, Nataliya; Baryshnikov, Glib; Minaev, Boris; Linert, Wolfgang; RSC Advances 13 (2023) 3899–3909; doi:10.1039/D2RA06986E

data_7246208
_publ_section_title
;
 Structure and emission properties of dinuclear copper(i) complexes with
 pyridyltriazole
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3899
_journal_page_last               3909
_journal_paper_doi               10.1039/D2RA06986E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C30 H24 Cu I N5 P'
_chemical_formula_sum            'C30 H24 Cu I N5 P'
_chemical_formula_weight         675.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2020-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.3280(10)
_cell_angle_beta                 101.0740(10)
_cell_angle_gamma                104.3550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.71370(10)
_cell_length_b                   12.3406(2)
_cell_length_c                   13.8265(2)
_cell_measurement_reflns_used    29738
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2310
_cell_measurement_theta_min      3.4670
_cell_volume                     1335.29(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_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      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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    -17.00  49.00   0.50    0.16    --   46.95 -48.00   2.00  132
  2  \w     40.00  93.00   0.50    0.16    --   46.95-125.00  60.00  106
  3  \w     36.00  71.00   0.50    0.63    --  107.75 -61.00 150.00   70
  4  \w     51.00 105.00   0.50    0.63    --  107.75 -94.00  90.00  108
  5  \w     79.00 111.00   0.50    0.63    --  107.75-125.00 150.00   64
  6  \w     75.00 112.00   0.50    0.63    --  107.75-125.00  90.00   74
  7  \w     81.00 112.00   0.50    0.63    --  107.75-125.00  60.00   62
  8  \w     70.00  95.00   0.50    0.63    --  107.75 -94.00  60.00   50
  9  \w     63.00 110.00   0.50    0.63    --  107.75-125.00   0.00   94
 10  \w     80.00 106.00   0.50    0.63    --  107.75 -77.00 -60.00   52
 11  \w     67.00 111.00   0.50    0.63    --  107.75-125.00-120.00   88
 12  \w     62.00  95.00   0.50    0.16    --   46.95-125.00-180.00   66
 13  \w     43.00  68.00   0.50    0.63    --  107.75 -61.00 -90.00   50
 14  \w     50.00  75.00   0.50    0.63    --  107.75 -77.00 -60.00   50
 15  \w     42.00  68.00   0.50    0.63    --  107.75 -61.00   0.00   52
 16  \w     43.00  69.00   0.50    0.63    --  107.75 -77.00  60.00   52
 17  \w     35.00  96.00   0.50    0.63    --  107.75 -77.00 120.00  122
 18  \w     41.00  76.00   0.50    0.63    --  107.75-125.00 150.00   70
 19  \w     42.00  68.00   0.50    0.63    --  107.75-125.00  90.00   52
 20  \w     41.00 144.00   0.50    0.63    --  107.75   0.00 -30.00  206
 21  \w    148.00 178.00   0.50    0.63    --  107.75   0.00 -30.00   60
 22  \w    146.00 178.00   0.50    0.63    --  107.75  30.00 -90.00   64
 23  \w    150.00 176.00   0.50    0.63    --  107.75  15.00-180.00   52
 24  \w    104.00 143.00   0.50    0.63    --  107.75  30.00 -90.00   78
 25  \w     91.00 165.00   0.50    0.63    --  107.75  61.00   0.00  148
 26  \w    142.00 168.00   0.50    0.63    --  107.75  61.00  90.00   52
 27  \w     94.00 171.00   0.50    0.63    --  107.75  48.00 151.00  154
 28  \w     97.00 127.00   0.50    0.63    --  107.75  61.00  90.00   60
 29  \w     81.00 118.00   0.50    0.16    --   46.95 125.00  90.00   74
 30  \w     77.00 111.00   0.50    0.16    --   46.95 125.00 -30.00   68
 31  \w     76.00 114.00   0.50    0.63    --  107.75 125.00 -90.00   76
 32  \w    134.00 159.00   0.50    0.63    --  107.75 125.00 -90.00   50
 33  \w     95.00 123.00   0.50    0.63    --  107.75  15.00-180.00   56
 34  \w     43.00  81.00   0.50    0.63    --  107.75 -77.00 -90.00   76
 35  \w     36.00 105.00   0.50    0.63    --  107.75 -94.00-120.00  138
 36  \w     37.00  66.00   0.50    0.63    --  107.75 -61.00-180.00   58
 37  \w     37.00  62.00   0.50    0.63    --  107.75 -61.00-120.00   50
 38  \w     36.00  61.00   0.50    0.63    --  107.75-125.00-120.00   50
 39  \w     21.00  47.00   0.50    0.16    --   46.95-125.00-180.00   52
 40  \w    -27.00  25.00   0.50    0.16    --   46.95 -19.00-150.00  104
 41  \w    -60.00 -34.00   0.50    0.16    --  -46.95 -48.00   2.00   52
 42  \w    -46.00 -21.00   0.50    0.16    --  -46.95  48.00 151.00   50
 43  \w     34.00 117.00   0.50    0.16    --   46.95  48.00 151.00  166
 44  \w    -12.00  23.00   0.50    0.16    --  -46.95  48.00 151.00   70
 45  \w    -72.00 -33.00   0.50    0.63    -- -106.00 125.00 120.00   78
 46  \w   -100.00 -74.00   0.50    0.63    -- -106.00 125.00 120.00   52
 47  \w   -109.00 -83.00   0.50    0.63    -- -106.00 115.00  97.43   52
 48  \w   -105.00 -42.00   0.50    0.63    -- -106.00 125.00   0.00  126
 49  \w    -62.00 -33.00   0.50    0.63    -- -106.00 109.00 -43.48   58
 50  \w    -63.00 -33.00   0.50    0.63    -- -106.00  77.00 -30.00   60
 51  \w   -101.00 -76.00   0.50    0.63    -- -106.00  77.00 -30.00   50
 52  \w   -108.00 -78.00   0.50    0.63    -- -106.00 109.00 -43.48   60
 53  \w   -108.00 -72.00   0.50    0.63    -- -106.00 112.00-130.03   72
 54  \w   -109.00 -56.00   0.50    0.63    -- -106.00 115.00-163.36  106
 55  \w   -132.00-103.00   0.50    0.63    -- -106.00 -48.00   2.00   58
 56  \w   -109.00 -66.00   0.50    0.16    --  -46.95 -48.00   2.00   86
 57  \w   -168.00 -90.00   0.50    0.63    -- -106.00 -61.00  90.00  156
 58  \w   -132.00-107.00   0.50    0.63    -- -106.00 154.00 130.15   50
 59  \w    -52.00 -11.00   0.50    0.16    --  -46.95  48.00 151.00   82
 60  \w    -15.00  26.00   0.50    0.16    --   18.00  98.00 162.72   82
 61  \w    -33.00  -7.00   0.50    0.16    --  -34.00 -85.00-170.70   52
 62  \w     12.00  37.00   0.50    0.16    --   42.00  92.00  -3.27   50
 63  \w     13.00  38.00   0.50    0.16    --   42.00  90.00 107.05   50
 64  \w     36.00  61.00   0.50    0.16    --   46.95  37.00 -60.00   50
 65  \w     36.00  73.00   0.50    0.16    --   46.95  37.00  60.00   74
 66  \w     25.00  51.00   0.50    0.16    --   46.95  77.00-180.00   52
 67  \w     24.00  50.00   0.50    0.16    --   46.95  77.00-120.00   52
 68  \w     48.00  93.00   0.50    0.16    --   46.95  19.00   0.00   90
 69  \w     53.00  79.00   0.50    0.16    --   46.95  19.00 -90.00   52
 70  \w     26.00  52.00   0.50    0.16    --   50.00  79.00  74.87   52
 71  \w     27.00  53.00   0.50    0.16    --   50.00  79.00-106.40   52
 72  \w     31.00  63.00   0.50    0.16    --   54.00  78.00 -77.85   64
 73  \w     70.00  96.00   0.50    0.16    --   54.00  76.00 121.55   52
 74  \w     33.00  59.00   0.50    0.16    --   54.00  76.00 121.55   52
 75  \w     32.00  57.00   0.50    0.16    --   54.00  76.00 -27.89   50
 76  \w     37.00  63.00   0.50    0.16    --   58.00  73.00  33.44   52
 77  \w     34.00  64.00   0.50    0.16    --   58.00  79.00 166.71   60
 78  \w     37.00  73.00   0.50    0.16    --   58.00  75.00 103.51   72
 79  \w     90.00 116.00   0.50    0.16    --   58.00  79.00 166.71   52
 80  \w     41.00  66.00   0.50    0.16    --   62.00  74.00-110.87   50
 81  \w     39.00  64.00   0.50    0.16    --   62.00  77.00 133.55   50
 82  \w     38.00  64.00   0.50    0.16    --   62.00  80.00 -34.39   52
 83  \w     39.00  65.00   0.50    0.16    --   62.00  79.00 -98.03   52
 84  \w     96.00 122.00   0.50    0.16    --   62.00  77.00 133.55   52
 85  \w     38.00  64.00   0.50    0.16    --   62.00  79.00  48.31   52
 86  \w     45.00  70.00   0.50    0.16    --   66.00  72.00 138.21   50
 87  \w     43.00  68.00   0.50    0.16    --   66.00  78.00  68.08   50
 88  \w    -76.00 -51.00   0.50    0.16    --  -70.00 -67.00  85.82   50
 89  \w    -71.00 -46.00   0.50    0.16    --  -70.00 -79.00  -7.58   50
 90  \w   -130.00-104.00   0.50    0.16    --  -70.00 -72.00  48.68   52
 91  \w    -74.00 -49.00   0.50    0.16    --  -70.00 -72.00  48.68   50
 92  \w    -79.00 -53.00   0.50    0.16    --  -70.00 -67.00  68.16   52
 93  \w    -86.00 -54.00   0.50    0.16    --  -70.00 -64.00 -96.64   64
 94  \w     49.00  75.00   0.50    0.16    --   70.00  75.00-163.71   52
 95  \w     48.00  74.00   0.50    0.16    --   70.00  76.00 -23.07   52
 96  \w     49.00  75.00   0.50    0.16    --   70.00  76.00 -40.28   52
 97  \w     47.00  76.00   0.50    0.16    --   70.00  77.00 173.50   58
 98  \w     47.00  72.00   0.50    0.16    --   70.00  77.00-150.23   50
 99  \w    -76.00 -50.00   0.50    0.16    --  -74.00 -79.00-164.94   52
100  \w    -80.00 -55.00   0.50    0.16    --  -74.00 -67.00-116.60   50
101  \w    -79.00 -54.00   0.50    0.16    --  -74.00 -71.00-141.96   50
102  \w    -87.00 -61.00   0.50    0.63    --  -78.00 -64.00  89.43   52
103  \w    -85.00 -59.00   0.50    0.63    --  -78.00 -71.00 -32.75   52
104  \w    -83.00 -57.00   0.50    0.63    --  -78.00 -73.00 137.92   52
105  \w    -83.00 -57.00   0.50    0.63    --  -78.00 -72.00 -13.69   52
106  \w    -87.00 -61.00   0.50    0.63    --  -82.00 -73.00 -81.44   52
107  \w    -87.00 -61.00   0.50    0.63    --  -82.00 -74.00  42.15   52
108  \w    -87.00 -61.00   0.50    0.63    --  -82.00 -72.00 175.55   52
109  \w    -90.00 -65.00   0.50    0.63    --  -82.00 -63.00-163.18   50
110  \w    -85.00 -60.00   0.50    0.63    --  -82.00 -75.00  31.05   50
111  \w    -87.00 -61.00   0.50    0.63    --  -82.00 -74.00-118.44   52
112  \w    -92.00 -66.00   0.50    0.63    --  -86.00 -73.00 -50.44   52
113  \w    -91.00 -66.00   0.50    0.63    --  -86.00 -73.00-159.01   50
114  \w    -93.00 -68.00   0.50    0.63    --  -86.00 -64.00  67.68   50
115  \w    -98.00 -72.00   0.50    0.63    --  -90.00 -64.00 153.60   52
116  \w    -99.00 -74.00   0.50    0.63    --  -90.00 -61.00 111.59   50
117  \w    -95.00 -69.00   0.50    0.63    --  -90.00 -72.00-123.15   52
118  \w    -93.00 -68.00   0.50    0.63    --  -90.00 -74.00 122.92   50
119  \w    -94.00 -68.00   0.50    0.63    --  -90.00 -74.00  -3.67   52
120  \w    -94.00 -69.00   0.50    0.63    --  -90.00 -72.00  98.63   50
121  \w   -101.00 -75.00   0.50    0.63    --  -94.00 -69.00  24.68   52
122  \w    -96.00 -70.00   0.50    0.63    --  -94.00 -80.00  83.68   52
123  \w    -97.00 -71.00   0.50    0.63    --  -94.00 -76.00 118.12   52
124  \w   -103.00 -78.00   0.50    0.63    --  -94.00 -63.00 149.81   50
125  \w   -100.00 -74.00   0.50    0.63    --  -94.00 -71.00 145.34   52
126  \w   -110.00 -74.00   0.50    0.63    --  -98.00 -79.00 -11.13   72
127  \w   -107.00 -81.00   0.50    0.63    --  -98.00 -66.00-135.25   52
128  \w   -103.00 -77.00   0.50    0.63    --  -98.00 -77.00 -73.53   52
129  \w   -101.00 -75.00   0.50    0.63    --  -98.00 -77.00  97.99   52
130  \w   -102.00 -76.00   0.50    0.63    --  -98.00 -78.00  31.16   52
131  \w   -104.00 -78.00   0.50    0.63    -- -102.00 -80.00 -36.63   52
132  \w   -124.00 -78.00   0.50    0.63    -- -102.00 -79.00-133.98   92
133  \w   -112.00 -83.00   0.50    0.63    -- -106.00 -79.00 -15.66   58
134  \w    -61.00 -35.00   0.50    0.63    -- -106.00 125.00  90.00   52
135  \w   -107.00 -81.00   0.50    0.63    -- -106.00 125.00  90.00   52
136  \w   -118.00 -84.00   0.50    0.63    -- -106.00 -74.00  51.77   68
137  \w   -139.00 -82.00   0.50    0.63    -- -106.00 -80.00  30.77  114
138  \w   -108.00 -83.00   0.50    0.63    -- -106.00 -76.00 -85.34   50
139  \w   -164.00-136.00   0.50    0.63    -- -106.00 -74.00  51.77   56
140  \w   -175.00-134.00   0.50    0.63    -- -106.00 -79.00 -15.66   82
141  \w   -168.00 -85.00   0.50    0.63    -- -106.00 -77.00 120.00  166
142  \w   -176.00 -86.00   0.50    0.63    -- -106.00 -71.00-120.16  180
143  \w   -118.00 -86.00   0.50    0.63    -- -106.00 -70.00-164.32   64
144  \w   -161.00-135.00   0.50    0.63    -- -106.00 -61.00-180.00   52
145  \w   -159.00-129.00   0.50    0.63    -- -106.00 -70.00-164.32   60
146  \w   -150.00 -86.00   0.50    0.63    -- -106.00 -71.00  69.15  128
147  \w   -107.00 -82.00   0.50    0.63    -- -106.00 -80.00 -74.91   50
148  \w   -121.00 -83.00   0.50    0.63    -- -106.00 -94.00-150.00   76
149  \w   -176.00-136.00   0.50    0.63    -- -106.00 -94.00-150.00   80
150  \w   -161.00 -80.00   0.50    0.63    -- -106.00 -84.00 134.27  162
151  \w   -112.00 -87.00   0.50    0.63    -- -106.00 -74.00 -42.99   50
152  \w   -120.00 -82.00   0.50    0.63    -- -106.00 -80.00-143.12   76
153  \w   -118.00 -88.00   0.50    0.63    -- -106.00 -65.00 -80.63   60
154  \w   -174.00-134.00   0.50    0.63    -- -106.00 -74.00 -42.99   80
155  \w   -163.00-137.00   0.50    0.63    -- -106.00 -65.00 -80.63   52
156  \w   -130.00 -82.00   0.50    0.63    -- -106.00 -81.00   8.89   96
157  \w   -133.00 -84.00   0.50    0.63    -- -106.00 -75.00 162.42   98
158  \w   -157.00-131.00   0.50    0.63    -- -106.00 -81.00   8.89   52
159  \w    -71.00 -46.00   0.50    0.63    -- -106.00  61.00  30.00   50
160  \w   -105.00 -80.00   0.50    0.63    -- -106.00 -84.00  78.29   50
161  \w   -119.00 -85.00   0.50    0.63    -- -106.00 -72.00-105.94   68
162  \w   -108.00 -83.00   0.50    0.63    -- -106.00 -77.00 -60.00   50
163  \w   -106.00 -81.00   0.50    0.63    -- -106.00 -82.00 110.69   50
164  \w   -106.00 -81.00   0.50    0.63    -- -106.00 -82.00 144.41   50
165  \w   -156.00-116.00   0.50    0.63    -- -106.00 -82.00 144.41   80
166  \w   -111.00 -86.00   0.50    0.63    -- -106.00 -69.00 143.17   50
167  \w   -171.00-133.00   0.50    0.63    -- -106.00 -72.00-105.94   76
168  \w   -107.00 -82.00   0.50    0.63    -- -106.00 -79.00  89.62   50
169  \w   -165.00-139.00   0.50    0.63    -- -106.00 -79.00  89.62   52
170  \w   -107.00 -82.00   0.50    0.63    -- -106.00 -80.00  27.44   50
171  \w   -163.00-137.00   0.50    0.63    -- -106.00 -80.00  27.44   52
172  \w   -169.00-144.00   0.50    0.63    -- -106.00 -77.00 -60.00   50
173  \w     39.00  67.00   0.50    0.63    --  107.75 -61.00  90.00   56
174  \w    121.00 146.00   0.50    0.63    --  107.75  61.00-180.00   50
175  \w     91.00 117.00   0.50    0.63    --  107.75  61.00-180.00   52
176  \w     36.00  62.00   0.50    0.63    --  107.75-125.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1618067000
_diffrn_orient_matrix_UB_12      0.0973134000
_diffrn_orient_matrix_UB_13      0.0165777000
_diffrn_orient_matrix_UB_21      0.0949218000
_diffrn_orient_matrix_UB_22      -0.0558974000
_diffrn_orient_matrix_UB_23      0.0680877000
_diffrn_orient_matrix_UB_31      0.0292215000
_diffrn_orient_matrix_UB_32      -0.0775520000
_diffrn_orient_matrix_UB_33      -0.0976472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.153
_diffrn_reflns_theta_min         3.448
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       prizm
_exptl_crystal_F_000             672
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         2.267
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0583P)^2^+0.9132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5445
_reflns_number_total             5566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra06986e2.cif
_cod_data_source_block           17060_hcr-2
_cod_original_cell_volume        1335.29(3)
_cod_database_code               7246208
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C33 H26 N5 P I Cu '
_diffrn_oxdiff_digest_frames
;
0197a21403af66cf5395c6843aadcf0ace116864bb9
;
_diffrn_oxdiff_digest_hkl
;
014f2f0ebdde7de1e168b0613aef7504b3a67f
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H005), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012)
;
_shelx_res_checksum              22918
_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 2.627
_oxdiff_exptl_absorpt_empirical_full_min 0.497