Unveiling field-induced single-ion magnetism in pentacoordinate and heptacoordinate cobalt(II), dysprosium(III) and terbium(III) complexes with a tridentate bis(benzimidazole)pyridine ligand.
Malinová, Nikoleta; Pavlik, Ján; Kotrle, Kamil; Nemec, Ivan; Dubaj, Tibor; Brachňaková, Barbora; Ruben, Mario; Šalitroš, Ivan; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3975–3989; doi:10.1039/d5dt02849c

data_7720157
_publ_section_title
;
 Unveiling field-induced single-ion magnetism in pentacoordinate and
 heptacoordinate cobalt(II), dysprosium(III) and terbium(III) complexes
 with a tridentate bis(benzimidazole)pyridine ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3975
_journal_page_last               3989
_journal_paper_doi               10.1039/d5dt02849c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C27 H29 Co N7 O8'
_chemical_formula_sum            'C27 H29 Co N7 O8'
_chemical_formula_weight         638.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-06
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5465(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.35330(8)
_cell_length_b                   9.42593(5)
_cell_length_c                   16.64539(8)
_cell_measurement_reflns_used    46508
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      71.5050
_cell_measurement_theta_min      4.6590
_cell_volume                     2717.49(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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    -70.00 -35.00   0.50    1.50    --  -43.75 122.00  18.00   70
  2  \w    -91.00 -65.00   0.50    1.50    --  -43.75-151.00 134.00   52
  3  \w    -83.00 -27.00   0.50    1.50    --  -43.75 151.00 179.00  112
  4  \w     63.00  92.00   0.50    1.50    --   45.00 151.00 179.00   58
  5  \w     30.00 101.00   0.50    1.50    --   45.00-151.00 134.00  142
  6  \w     36.00  90.00   0.50    1.50    --   45.00-122.00 -63.00  108
  7  \w   -134.00-109.00   0.50    3.50    --  -99.89-151.00 134.00   50
  8  \w   -106.00 -81.00   0.50    3.50    --  -99.89 151.00 179.00   50
  9  \w   -143.00-117.00   0.50    3.50    --  -99.89-122.00 -63.00   52
 10  \w    -97.00 -72.00   0.50    3.50    --  -99.89 122.00  18.00   50
 11  \w     69.00  97.00   0.50    3.50    --  101.14-122.00 -63.00   56
 12  \w     64.00  96.00   0.50    3.50    --  101.14 151.00 179.00   64
 13  \w     95.00 124.00   0.50    3.50    --  101.14 122.00  18.00   58
 14  \w     80.00 109.00   0.50    3.50    --  101.14-151.00 134.00   58
 15  \w    -45.00  -7.00   0.50    1.50    --   -2.00 116.00-142.79   76
 16  \w    -51.00   0.00   0.50    1.50    --  -14.00 109.00  72.05  102
 17  \w    -52.00 -27.00   0.50    1.50    --   14.00 153.00 168.06   50
 18  \w    -18.00   7.00   0.50    1.50    --   18.00 103.00  62.17   50
 19  \w     -3.00  22.00   0.50    1.50    --   30.00  99.00 172.03   50
 20  \w     -3.00  22.00   0.50    1.50    --   30.00  98.00 -11.39   50
 21  \w      1.00  26.00   0.50    1.50    --   34.00  98.00   4.74   50
 22  \w      2.00  27.00   0.50    1.50    --   34.00  97.00  72.07   50
 23  \w      3.00  28.00   0.50    1.50    --   34.00  93.00-109.35   50
 24  \w    -27.00  -2.00   0.50    1.50    --  -34.00 -98.00 -96.76   50
 25  \w    -37.00  -7.00   0.50    1.50    --  -38.00 -92.00 129.58   60
 26  \w      7.00  32.00   0.50    1.50    --   38.00  93.00 155.27   50
 27  \w      7.00  32.00   0.50    1.50    --   38.00  93.00  27.63   50
 28  \w    -39.00 -13.00   0.50    1.50    --  -42.00 -92.00 -93.37   52
 29  \w    -38.00 -12.00   0.50    1.50    --  -42.00 -91.00-171.47   52
 30  \w    -90.00 -20.00   0.50    1.50    --  -43.75 138.00 150.00  140
 31  \w     16.00  41.00   0.50    1.50    --   46.00  91.00 -79.21   50
 32  \w     16.00  41.00   0.50    1.50    --   46.00  91.00   8.54   50
 33  \w     16.00  41.00   0.50    1.50    --   46.00  91.00 116.26   50
 34  \w    -43.00 -18.00   0.50    1.50    --  -46.00 -90.00  -1.95   50
 35  \w     16.00  41.00   0.50    1.50    --   46.00  91.00 161.74   50
 36  \w     16.00  41.00   0.50    1.50    --   46.00  91.00 128.00   50
 37  \w     16.00  42.00   0.50    1.50    --   46.00  92.00-175.43   52
 38  \w     16.00  41.00   0.50    1.50    --   46.00  90.00  53.44   50
 39  \w    -42.00 -16.00   0.50    1.50    --  -46.00 -92.00-115.35   52
 40  \w     16.00  41.00   0.50    1.50    --   46.00  90.00 -28.80   50
 41  \w    -43.00 -17.00   0.50    1.50    --  -46.00 -87.00 149.16   52
 42  \w     16.00  41.00   0.50    1.50    --   46.00  90.00-123.27   50
 43  \w     16.00  41.00   0.50    1.50    --   46.00  90.00  87.65   50
 44  \w     29.00  60.00   0.50    1.50    --   54.00  77.00-104.38   62
 45  \w    -59.00 -31.00   0.50    1.50    --  -54.00 -75.00 116.48   56
 46  \w   -119.00 -74.00   0.50    1.50    --  -54.00 -75.00 116.48   90
 47  \w    -64.00 -29.00   0.50    1.50    --  -54.00 -76.00  90.78   70
 48  \w   -107.00 -81.00   0.50    1.50    --  -54.00 -76.00  90.78   52
 49  \w    -64.00 -30.00   0.50    1.50    --  -54.00 -75.00 -21.51   68
 50  \w   -115.00 -78.00   0.50    1.50    --  -54.00 -75.00 -21.51   74
 51  \w   -108.00 -73.00   0.50    1.50    --  -58.00 -77.00 -85.85   70
 52  \w    -86.00 -33.00   0.50    1.50    --  -58.00 -77.00 -38.43  106
 53  \w    -67.00 -35.00   0.50    1.50    --  -58.00 -77.00  16.26   64
 54  \w    -66.00 -33.00   0.50    1.50    --  -58.00 -75.00  56.81   66
 55  \w     33.00  80.00   0.50    1.50    --   58.00  77.00 -80.60   94
 56  \w    -65.00 -34.00   0.50    1.50    --  -58.00 -77.00 -85.85   62
 57  \w    -64.00 -33.00   0.50    1.50    --  -58.00 -75.00  24.56   62
 58  \w     33.00  59.00   0.50    1.50    --   58.00  77.00-145.03   52
 59  \w    -64.00 -38.00   0.50    1.50    --  -62.00 -77.00 147.49   52
 60  \w    -72.00 -37.00   0.50    1.50    --  -62.00 -75.00 112.00   70
 61  \w    -73.00 -38.00   0.50    1.50    --  -62.00 -73.00 -62.05   70
 62  \w    -88.00 -41.00   0.50    1.50    --  -66.00 -77.00 166.37   94
 63  \w    -68.00 -42.00   0.50    1.50    --  -66.00 -76.00 135.92   52
 64  \w    -82.00 -48.00   0.50    1.50    --  -70.00 -73.00  89.48   68
 65  \w    -90.00 -45.00   0.50    1.50    --  -70.00 -77.00   0.02   90
 66  \w    -99.00 -45.00   0.50    1.50    --  -70.00 -75.00 -65.40  108
 67  \w    -83.00 -46.00   0.50    1.50    --  -70.00 -72.00-134.87   74
 68  \w   -127.00-101.00   0.50    1.50    --  -70.00 -72.00-134.87   52
 69  \w   -124.00 -75.00   0.50    1.50    --  -70.00 -76.00  55.40   98
 70  \w   -126.00 -94.00   0.50    1.50    --  -70.00 -77.00  21.95   64
 71  \w    -72.00 -45.00   0.50    1.50    --  -70.00 -77.00 107.35   54
 72  \w    -72.00 -46.00   0.50    1.50    --  -70.00 -76.00  55.40   52
 73  \w    -86.00 -46.00   0.50    1.50    --  -70.00 -77.00  21.95   80
 74  \w     45.00  70.00   0.50    1.50    --   70.00  77.00 -70.39   50
 75  \w    -79.00 -45.00   0.50    1.50    --  -70.00 -76.00  61.68   68
 76  \w    -91.00 -49.00   0.50    3.50    --  -74.00 -77.00-131.91   84
 77  \w    -84.00 -49.00   0.50    3.50    --  -74.00 -76.00 -20.31   70
 78  \w   -135.00 -94.00   0.50    3.50    --  -74.00 -76.00-170.90   82
 79  \w   -138.00-112.00   0.50    3.50    --  -74.00 -77.00-131.91   52
 80  \w    -83.00 -49.00   0.50    3.50    --  -74.00 -76.00-170.90   68
 81  \w   -140.00 -50.00   0.50    3.50    --  -74.00 -73.00  11.01  180
 82  \w    -77.00 -51.00   0.50    3.50    --  -74.00 -74.00 120.35   52
 83  \w    -85.00 -51.00   0.50    3.50    --  -74.00 -75.00  87.26   68
 84  \w    -97.00 -50.00   0.50    3.50    --  -74.00 -76.00 -77.62   94
 85  \w    -76.00 -50.00   0.50    3.50    --  -74.00 -74.00-150.04   52
 86  \w    -85.00 -49.00   0.50    3.50    --  -74.00 -75.00  43.86   72
 87  \w   -110.00 -53.00   0.50    3.50    --  -78.00 -76.00-155.53  114
 88  \w    -86.00 -53.00   0.50    3.50    --  -78.00 -76.00 170.36   66
 89  \w    -90.00 -54.00   0.50    3.50    --  -78.00 -77.00 153.48   72
 90  \w    -86.00 -53.00   0.50    3.50    --  -78.00 -76.00 -34.44   66
 91  \w    -85.00 -57.00   0.50    3.50    --  -82.00 -77.00 111.73   56
 92  \w    -91.00 -57.00   0.50    3.50    --  -82.00 -76.00-158.92   68
 93  \w   -101.00 -58.00   0.50    3.50    --  -82.00 -75.00-174.93   86
 94  \w   -149.00-106.00   0.50    3.50    --  -82.00 -75.00-174.93   86
 95  \w   -117.00 -92.00   0.50    3.50    --  -82.00 -77.00 111.73   50
 96  \w   -149.00 -57.00   0.50    3.50    --  -82.00 -77.00 -89.70  184
 97  \w    -89.00 -57.00   0.50    3.50    --  -82.00 -75.00  72.80   64
 98  \w    -96.00 -59.00   0.50    3.50    --  -82.00 -77.00  40.74   74
 99  \w   -140.00 -63.00   0.50    3.50    --  -86.00 -74.00  93.59  154
100  \w    -91.00 -62.00   0.50    3.50    --  -86.00 -74.00 -63.45   58
101  \w   -124.00 -62.00   0.50    3.50    --  -86.00 -75.00-159.42  124
102  \w   -109.00 -62.00   0.50    3.50    --  -86.00 -74.00 -49.09   94
103  \w    -94.00 -62.00   0.50    3.50    --  -86.00 -74.00  16.54   64
104  \w   -138.00-112.00   0.50    3.50    --  -86.00 -74.00  16.54   52
105  \w   -154.00 -62.00   0.50    3.50    --  -86.00 -74.00   9.08  184
106  \w    -97.00 -61.00   0.50    3.50    --  -86.00 -77.00 145.41   72
107  \w    -91.00 -61.00   0.50    3.50    --  -86.00 -77.00  50.41   60
108  \w    -90.00 -65.00   0.50    3.50    --  -90.00 -76.00 -76.33   50
109  \w   -155.00 -66.00   0.50    3.50    --  -90.00 -73.00  73.17  178
110  \w    -97.00 -66.00   0.50    3.50    --  -90.00 -72.00 177.84   62
111  \w   -100.00 -65.00   0.50    3.50    --  -90.00 -77.00-106.19   70
112  \w    -99.00 -68.00   0.50    3.50    --  -90.00 -72.00  29.35   62
113  \w    -90.00 -65.00   0.50    3.50    --  -90.00 -76.00 -23.73   50
114  \w    -97.00 -65.00   0.50    3.50    --  -90.00 -75.00 -61.07   64
115  \w    -93.00 -67.00   0.50    3.50    --  -90.00 -76.00 138.55   52
116  \w    -97.00 -68.00   0.50    3.50    --  -90.00 -74.00 161.79   58
117  \w   -141.00-115.00   0.50    3.50    --  -90.00 -74.00 161.79   52
118  \w   -153.00-127.00   0.50    3.50    --  -94.00 -75.00-121.93   52
119  \w    -95.00 -69.00   0.50    3.50    --  -94.00 -75.00  -1.64   52
120  \w   -146.00-120.00   0.50    3.50    --  -94.00 -75.00  -1.64   52
121  \w    -96.00 -70.00   0.50    3.50    --  -94.00 -74.00  13.84   52
122  \w   -108.00 -69.00   0.50    3.50    --  -94.00 -75.00-121.93   78
123  \w   -122.00 -73.00   0.50    3.50    --  -98.00 -75.00-138.09   98
124  \w   -165.00-130.00   0.50    3.50    --  -98.00 -75.00-138.09   70
125  \w   -165.00 -73.00   0.50    3.50    --  -98.00 -76.00 -25.45  184
126  \w   -105.00 -77.00   0.50    3.50    --  -98.00 -65.00 142.84   56
127  \w    120.00 149.00   0.50    3.50    --   98.00  75.00 134.13   58
128  \w     74.00 101.00   0.50    3.50    --   98.00  75.00 134.13   54
129  \w   -164.00-112.00   0.50    3.50    --  -98.00 -65.00 142.84  104
130  \w   -147.00 -77.00   0.50    3.50    --  -99.89 -77.00  30.00  140
131  \w   -105.00 -29.00   0.50    3.50    --  -99.89  96.00-150.00  152
132  \w   -158.00-112.00   0.50    3.50    --  -99.89 -68.00  60.00   92
133  \w   -163.00 -60.00   0.50    3.50    --  -99.89-145.00 -30.00  206
134  \w   -114.00 -78.00   0.50    3.50    --  -99.89 -68.00 -60.00   72
135  \w    -69.00 -34.00   0.50    3.50    --  -99.89  59.00   0.00   70
136  \w   -144.00 -80.00   0.50    3.50    --  -99.89-117.00  90.00  128
137  \w    -83.00 -38.00   0.50    3.50    --  -99.89  68.00  30.00   90
138  \w    -75.00 -29.00   0.50    3.50    --  -99.89  96.00 120.00   92
139  \w   -166.00-140.00   0.50    3.50    --  -99.89 -77.00-180.00   52
140  \w    -68.00 -37.00   0.50    3.50    --  -99.89 117.00 120.00   62
141  \w    -96.00 -70.00   0.50    3.50    --  -99.89 117.00 120.00   52
142  \w   -106.00 -81.00   0.50    3.50    --  -99.89 -68.00  60.00   50
143  \w   -155.00 -78.00   0.50    3.50    --  -99.89 -86.00 120.00  154
144  \w   -100.00 -30.00   0.50    3.50    --  -99.89  96.00  30.00  140
145  \w   -109.00 -60.00   0.50    3.50    --  -99.89 117.00 -90.00   98
146  \w    -61.00 -36.00   0.50    3.50    --  -99.89 145.00  30.00   50
147  \w   -127.00 -67.00   0.50    3.50    --  -99.89 145.00  30.00  120
148  \w    -78.00 -32.00   0.50    3.50    --  -99.89 145.00 -30.00   92
149  \w   -127.00-102.00   0.50    3.50    --  -99.89 145.00 -30.00   50
150  \w   -101.00 -75.00   0.50    3.50    --  -99.89 -77.00-180.00   52
151  \w     78.00 134.00   0.50    3.50    --  101.14  79.00 170.26  112
152  \w     85.00 110.00   0.50    3.50    --  101.14-117.00-120.00   50
153  \w     76.00 165.00   0.50    3.50    --  101.14  77.00 120.00  178
154  \w     50.00  76.00   0.50    3.50    --  101.14-117.00-120.00   52
155  \w     82.00 107.00   0.50    3.50    --  101.14-117.00 -30.00   50
156  \w     50.00  75.00   0.50    3.50    --  101.14-117.00 -30.00   50
157  \w     35.00 101.00   0.50    3.50    --  101.14 -77.00 -90.00  132
158  \w    114.00 164.00   0.50    3.50    --  101.14  50.00  30.00  100
159  \w     79.00 166.00   0.50    3.50    --  101.14  77.00 -90.00  174
160  \w     76.00 136.00   0.50    3.50    --  101.14  77.00   0.00  120
161  \w     80.00 144.00   0.50    3.50    --  101.14  68.00-150.00  128
162  \w    126.00 151.00   0.50    3.50    --  101.14  77.00  60.00   50
163  \w     42.00  96.00   0.50    3.50    --  101.14 -77.00 120.00  108
164  \w     79.00 124.00   0.50    3.50    --  101.14  77.00  60.00   90
165  \w     79.00 150.00   0.50    3.50    --  101.14  77.00-150.00  142
166  \w     77.00 164.00   0.50    3.50    --  101.14  77.00 -30.00  174
167  \w    116.00 154.00   0.50    3.50    --  101.14  77.00 -60.00   76
168  \w     77.00 103.00   0.50    3.50    --  101.14  77.00 -60.00   52
169  \w     77.00 164.00   0.50    3.50    --  101.14  77.00 150.00  174
170  \w     41.00  68.00   0.50    3.50    --  101.14 -59.00 150.00   54
171  \w     76.00 167.00   0.50    3.50    --  101.14  77.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0812460000
_diffrn_orient_matrix_UB_12      0.0294349000
_diffrn_orient_matrix_UB_13      -0.0390427000
_diffrn_orient_matrix_UB_21      0.0350661000
_diffrn_orient_matrix_UB_22      0.1005188000
_diffrn_orient_matrix_UB_23      -0.0609386000
_diffrn_orient_matrix_UB_31      0.0090597000
_diffrn_orient_matrix_UB_32      -0.1254686000
_diffrn_orient_matrix_UB_33      -0.0579611000
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.676
_diffrn_reflns_theta_min         4.691
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0447P)^2^+1.1060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5127
_reflns_number_total             5318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02849c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7720156--7720160.cif.'
_cod_database_code               7720157
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O Co'
_chemical_oxdiff_usercomment     NML5-8
_shelx_estimated_absorpt_t_max   0.390
_shelx_estimated_absorpt_t_min   0.216
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              40058
_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 1.916
_oxdiff_exptl_absorpt_empirical_full_min 0.610