Above room temperature spin crossover in mononuclear iron(II) complexes featuring pyridyl-benzimidazole bidentate ligands adorned with aliphatic chains.
Šagátová, Alexandra; Kotrle, Kamil; Brachňaková, Barbora; Havlíček, Lubomír; Nemec, Ivan; Herchel, Radovan; Hofbauerova, Monika; Halahovets, Yuriy; Šiffalovič, Peter; Čižmár, Erik; Fellner, Ondřej F; Šalitroš, Ivan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14037–14045; doi:10.1039/d4dt01338g

data_7716770
_publ_section_title
;
 Above room temperature spin crossover in mononuclear iron(II) complexes
 featuring pyridyl-benzimidazole bidentate ligands adorned with aliphatic
 chains.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14037
_journal_page_last               14045
_journal_paper_doi               10.1039/d4dt01338g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C57 H69 Fe N9, 2(B F4), C H3 N O2'
_chemical_formula_sum            'C58 H72 B2 F8 Fe N10 O2'
_chemical_formula_weight         1170.72
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2024-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.3440(10)
_cell_angle_beta                 110.6770(10)
_cell_angle_gamma                103.1580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.97980(10)
_cell_length_b                   11.88790(10)
_cell_length_c                   13.16240(10)
_cell_measurement_reflns_used    28274
_cell_measurement_temperature    89.9(3)
_cell_measurement_theta_max      69.3900
_cell_measurement_theta_min      3.9270
_cell_volume                     1423.71(3)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.15
_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   -108.00 -28.00   0.50    1.60    --  -42.75 -44.00  22.00  160
  2  \w    -50.00  23.00   0.50    1.60    --  -42.75  44.00 174.00  146
  3  \w    -21.00  50.00   0.50    1.60    --   44.32 -44.00  22.00  142
  4  \w     30.00 110.00   0.50    1.60    --   44.32  44.00 174.00  160
  5  \w   -161.00 -81.00   0.50    9.00    --  -95.95 -44.00  22.00  160
  6  \w     83.00 163.00   0.50    9.00    --   97.51  44.00 174.00  160
  7  \w    -99.00 -19.00   0.50    1.60    --  -42.75 138.00 -90.00  160
  8  \w    -25.00  31.00   0.50    1.60    --  -42.75  11.00 -60.00  112
  9  \w   -108.00 -33.00   0.50    1.60    --  -42.75 -32.00-150.00  150
 10  \w    -99.00 -19.00   0.50    1.60    --  -42.75 138.00-120.00  160
 11  \w    -43.00 -17.00   0.50    1.60    --  -42.75 -78.00-171.13   52
 12  \w    -43.00 -16.00   0.50    1.60    --  -42.75 -82.00   7.60   54
 13  \w    -43.00 -14.00   0.50    1.60    --  -42.75 -88.00 -23.51   58
 14  \w     19.00 101.00   0.50    1.60    --   44.32-138.00-120.00  164
 15  \w    -29.00  25.00   0.50    1.60    --   44.32 -11.00  60.00  108
 16  \w     64.00 111.00   0.50    1.60    --   44.32 138.00  60.00   94
 17  \w    -20.00  49.00   0.50    1.60    --   44.32 -43.00-150.00  138
 18  \w    -22.00  66.00   0.50    1.60    --   44.32 -65.00  90.00  176
 19  \w     17.00  43.00   0.50    1.60    --   44.32  85.00 -22.63   52
 20  \w     64.00 111.00   0.50    1.60    --   44.32 138.00  90.00   94
 21  \w   -127.00 -28.00   0.50    9.00    --  -95.95 145.00 120.00  198
 22  \w   -110.00 -31.00   0.50    9.00    --  -95.95 117.00 150.00  158
 23  \w    -57.00 -29.00   0.50    9.00    --  -95.95  50.00 -60.00   56
 24  \w    -83.00 -29.00   0.50    9.00    --  -95.95  68.00  90.00  108
 25  \w   -127.00 -28.00   0.50    9.00    --  -95.95 145.00-120.00  198
 26  \w   -161.00 -86.00   0.50    9.00    --  -95.95 -33.00-150.00  150
 27  \w   -163.00 -74.00   0.50    9.00    --  -95.95 -67.00   9.38  178
 28  \w    -83.00 -29.00   0.50    9.00    --  -95.95  68.00-180.00  108
 29  \w    -57.00 -29.00   0.50    9.00    --  -95.95  50.00-120.00   56
 30  \w   -110.00 -31.00   0.50    9.00    --  -95.95 117.00  60.00  158
 31  \w   -161.00 -86.00   0.50    9.00    --  -95.95 -33.00  90.00  150
 32  \w   -162.00 -79.00   0.50    9.00    --  -95.95 -50.00  60.00  166
 33  \w   -164.00 -78.00   0.50    9.00    --  -95.95 -86.00 150.00  172
 34  \w   -163.00 -72.00   0.50    9.00    --  -95.95 -73.00 101.47  182
 35  \w     31.00  83.00   0.50    9.00    --   97.51 -68.00 -30.00  104
 36  \w     31.00  57.00   0.50    9.00    --   97.51 -50.00   0.00   52
 37  \w     75.00 164.00   0.50    9.00    --   97.51  68.00 120.00  178
 38  \w     27.00 107.00   0.50    9.00    --   97.51 -96.00-120.00  160
 39  \w     31.00  83.00   0.50    9.00    --   97.51 -68.00 120.00  104
 40  \w     29.00 126.00   0.50    9.00    --   97.51 -86.00 -30.00  194
 41  \w     31.00  83.00   0.50    9.00    --   97.51 -68.00   0.00  104
 42  \w     31.00  57.00   0.50    9.00    --   97.51 -50.00  30.00   52
 43  \w     31.00  83.00   0.50    9.00    --   97.51 -68.00-120.00  104
 44  \w     31.00  57.00   0.50    9.00    --   97.51 -50.00 -30.00   52
 45  \w     27.00 107.00   0.50    9.00    --   97.51 -96.00 120.00  160
 46  \w     84.00 168.00   0.50    9.00    --   97.51  96.00-120.00  168
 47  \w    -43.00 -15.00   0.50    1.60    --  -42.75 -85.00-137.48   56
 48  \w    -42.00 -13.00   0.50    1.60    --  -42.75 -91.00  14.28   58
 49  \w    -43.00 -14.00   0.50    1.60    --  -42.75 -86.00 171.42   58
 50  \w   -108.00 -25.00   0.50    1.60    --  -42.75 -54.00 -30.00  166
 51  \w    -43.00 -16.00   0.50    1.60    --  -42.75 -81.00 119.68   54
 52  \w     27.00 111.00   0.50    1.60    --   44.32  55.00 -82.08  168
 53  \w     20.00 113.00   0.50    1.60    --   44.32  77.00  60.00  186
 54  \w     20.00 113.00   0.50    1.60    --   44.32  77.00 150.00  186
 55  \w     20.00 113.00   0.50    1.60    --   44.32  77.00 -30.00  186
 56  \w     15.00  43.00   0.50    1.60    --   44.32  90.00-113.78   56
 57  \w     15.00  43.00   0.50    1.60    --   44.32  89.00 101.04   56
 58  \w     23.00 111.00   0.50    1.60    --   44.32  65.00 -60.00  176
 59  \w     31.00 109.00   0.50    1.60    --   44.32  43.00-120.00  156
 60  \w     20.00 113.00   0.50    1.60    --   44.32  77.00  90.00  186
 61  \w   -162.00 -74.00   0.50    9.00    --  -95.95 -68.00 -30.00  176
 62  \w   -163.00 -72.00   0.50    9.00    --  -95.95 -73.00  -9.64  182
 63  \w   -164.00 -72.00   0.50    9.00    --  -95.95 -72.00 -50.88  184
 64  \w   -162.00 -79.00   0.50    9.00    --  -95.95 -50.00 -90.00  166
 65  \w     73.00 165.00   0.50    9.00    --   97.51  77.00  30.00  184
 66  \w     73.00 165.00   0.50    9.00    --   97.51  77.00  60.00  184
 67  \w     75.00 164.00   0.50    9.00    --   97.51  68.00 150.00  178
 68  \w     73.00 165.00   0.50    9.00    --   97.51  77.00-120.00  184
 69  \w     73.00 165.00   0.50    9.00    --   97.51  77.00-150.00  184
 70  \w     73.00 165.00   0.50    9.00    --   97.51  77.00-180.00  184
 71  \w     89.00 114.00   0.50    9.00    --   94.87 139.00 157.00   50
 72  \w    -94.00 -68.00   0.50    9.00    --  -93.31 -77.00-120.00   52
 73  \w    -97.00 -71.00   0.50    9.00    --  -93.31 -73.00-128.64   52
 74  \w    -97.00 -72.00   0.50    9.00    --  -93.31 -65.00-148.87   50
 75  \w   -100.00 -69.00   0.50    9.00    --  -93.31 -77.00-150.00   62
 76  \w    -97.00 -72.00   0.50    9.00    --  -93.31 -68.00-150.00   50
 77  \w   -100.00 -74.00   0.50    9.00    --  -93.31 -59.00-150.00   52
 78  \w     76.00 102.00   0.50    9.00    --   94.87  59.00-120.00   52
 79  \w     73.00  99.00   0.50    9.00    --   94.87  68.00-120.00   52
 80  \w     70.00  96.00   0.50    9.00    --   94.87  77.00-150.00   52
 81  \w    -97.00 -72.00   0.50    6.00    --  -93.31  84.00-119.00   50
 82  \w     73.00  98.00   0.50    6.00    --   94.87  69.00-126.12   50
 83  \w     -9.00  16.00   0.50    1.50    --   45.19 -44.00  22.00   50
 84  \w    -33.00  -8.00   0.50    1.50    --    8.00 113.00 116.22   50
 85  \w    -20.00   5.00   0.50    1.50    --   16.00 103.00-123.89   50
 86  \w    -11.00  14.00   0.50    1.50    --   24.00 101.00 -79.90   50
 87  \w    -18.00   7.00   0.50    1.50    --  -28.00-101.00  42.47   50
 88  \w     -7.00  18.00   0.50    1.50    --   28.00 101.00  -2.75   50
 89  \w     -1.00  24.00   0.50    1.50    --   32.00  98.00 -62.06   50
 90  \w      0.00  25.00   0.50    1.50    --   32.00  96.00-142.35   50
 91  \w    -32.00  -6.00   0.50    1.50    --  -36.00 -93.00  21.20   52
 92  \w    -30.00  -4.00   0.50    1.50    --  -36.00 -96.00 128.37   52
 93  \w    -32.00  -6.00   0.50    1.50    --  -36.00 -93.00-103.59   52
 94  \w      5.00  30.00   0.50    1.50    --   36.00  93.00  99.03   50
 95  \w      4.00  29.00   0.50    1.50    --   36.00  95.00-120.00   50
 96  \w    -30.00  -5.00   0.50    1.50    --  -36.00 -94.00 -27.54   50
 97  \w     11.00  36.00   0.50    1.50    --   40.00  89.00-133.91   50
 98  \w    -35.00 -10.00   0.50    1.50    --  -40.00 -93.00  83.72   50
 99  \w    -37.00 -11.00   0.50    1.50    --  -40.00 -87.00-133.19   52
100  \w     15.00  40.00   0.50    1.50    --   44.00  89.00   5.78   50
101  \w     14.00  39.00   0.50    1.50    --   44.00  92.00  98.69   50
102  \w    -43.00 -17.00   0.50    1.50    --  -44.00 -86.00-156.12   52
103  \w    -41.00 -15.00   0.50    1.50    --  -44.00 -90.00 102.29   52
104  \w    -43.00 -18.00   0.50    1.50    --  -44.00 -88.00 -60.52   50
105  \w    -43.00 -17.00   0.50    1.50    --  -44.00 -82.00   3.21   52
106  \w    -53.00 -27.00   0.50    1.50    --  -48.00 -69.00  40.78   52
107  \w    -49.00 -23.00   0.50    1.50    --  -48.00 -75.00 169.87   52
108  \w    -54.00 -28.00   0.50    1.50    --  -52.00 -77.00-152.73   52
109  \w    -56.00 -30.00   0.50    1.50    --  -52.00 -74.00 154.08   52
110  \w    -54.00 -28.00   0.50    1.50    --  -52.00 -74.00-132.57   52
111  \w     29.00  55.00   0.50    1.50    --   52.00  75.00  -7.28   52
112  \w    -57.00 -31.00   0.50    1.50    --  -56.00 -77.00  16.78   52
113  \w    -58.00 -32.00   0.50    1.50    --  -56.00 -74.00 -58.36   52
114  \w    -61.00 -35.00   0.50    1.50    --  -56.00 -70.00  67.61   52
115  \w    -57.00 -32.00   0.50    1.50    --  -56.00 -74.00  38.27   50
116  \w    -63.00 -37.00   0.50    1.50    --  -60.00 -70.00 179.90   52
117  \w     35.00  61.00   0.50    1.50    --   60.00  77.00  29.98   52
118  \w    -64.00 -38.00   0.50    1.50    --  -60.00 -70.00  46.19   52
119  \w    -64.00 -38.00   0.50    1.50    --  -60.00 -70.00 132.70   52
120  \w    -62.00 -36.00   0.50    1.50    --  -60.00 -76.00  32.33   52
121  \w    -61.00 -36.00   0.50    1.50    --  -60.00 -73.00  94.05   50
122  \w     35.00  61.00   0.50    1.50    --   60.00  77.00 -53.48   52
123  \w     39.00  65.00   0.50    1.50    --   64.00  77.00  10.50   52
124  \w    -66.00 -41.00   0.50    1.50    --  -64.00 -70.00-150.38   50
125  \w   -121.00 -95.00   0.50    1.50    --  -64.00 -70.00-150.38   52
126  \w    -67.00 -41.00   0.50    1.50    --  -64.00 -76.00 -79.86   52
127  \w    -68.00 -42.00   0.50    1.50    --  -64.00 -69.00  21.22   52
128  \w    -69.00 -44.00   0.50    1.50    --  -68.00 -73.00-119.95   50
129  \w    -71.00 -45.00   0.50    1.50    --  -68.00 -77.00 126.99   52
130  \w    -71.00 -45.00   0.50    1.50    --  -68.00 -77.00-143.38   52
131  \w    -75.00 -49.00   0.50    6.00    --  -72.00 -76.00 -40.46   52
132  \w    -74.00 -48.00   0.50    6.00    --  -72.00 -73.00 -11.84   52
133  \w    -73.00 -48.00   0.50    6.00    --  -72.00 -73.00 -90.61   50
134  \w    -72.00 -47.00   0.50    6.00    --  -72.00 -75.00-177.92   50
135  \w    -72.00 -47.00   0.50    6.00    --  -72.00 -77.00-112.00   50
136  \w    -73.00 -47.00   0.50    6.00    --  -72.00 -76.00 101.45   52
137  \w    -72.00 -47.00   0.50    6.00    --  -72.00 -75.00  15.38   50
138  \w    -73.00 -47.00   0.50    6.00    --  -72.00 -76.00  68.27   52
139  \w    -77.00 -52.00   0.50    6.00    --  -76.00 -72.00 151.38   50
140  \w    -77.00 -51.00   0.50    6.00    --  -76.00 -75.00 119.91   52
141  \w    -77.00 -51.00   0.50    6.00    --  -76.00 -75.00  28.40   52
142  \w    -77.00 -51.00   0.50    6.00    --  -76.00 -76.00  48.19   52
143  \w    -77.00 -52.00   0.50    6.00    --  -76.00 -73.00  92.27   50
144  \w    -76.00 -51.00   0.50    6.00    --  -76.00 -77.00 -51.89   50
145  \w    -76.00 -51.00   0.50    6.00    --  -76.00 -76.00 178.50   50
146  \w    -81.00 -55.00   0.50    6.00    --  -80.00 -75.00 -93.15   52
147  \w    -81.00 -55.00   0.50    6.00    --  -80.00 -77.00-131.81   52
148  \w    -82.00 -56.00   0.50    6.00    --  -80.00 -74.00 112.36   52
149  \w    -80.00 -55.00   0.50    6.00    --  -80.00 -76.00 -77.12   50
150  \w    -83.00 -57.00   0.50    6.00    --  -80.00 -77.00  -4.48   52
151  \w    -85.00 -60.00   0.50    6.00    --  -84.00 -72.00 162.98   50
152  \w    -85.00 -59.00   0.50    6.00    --  -84.00 -76.00  57.96   52
153  \w    123.00 149.00   0.50    6.00    --   84.00  69.00 -39.18   52
154  \w     62.00  88.00   0.50    6.00    --   84.00  69.00 -39.18   52
155  \w    -89.00 -63.00   0.50    6.00    --  -88.00 -77.00  43.62   52
156  \w    -91.00 -65.00   0.50    6.00    --  -88.00 -74.00  90.70   52
157  \w    -91.00 -65.00   0.50    6.00    --  -88.00 -69.00 -35.33   52
158  \w    -94.00 -69.00   0.50    6.00    --  -93.31 -75.00-164.23   50
159  \w   -139.00-113.00   0.50    6.00    --  -93.31 -75.00-164.23   52
160  \w    -95.00 -69.00   0.50    6.00    --  -93.31 -77.00 150.00   52
161  \w    -93.00 -68.00   0.50    6.00    --  -93.31 -77.00  90.00   50
162  \w   -157.00-131.00   0.50    6.00    --  -93.31 -77.00  90.00   52
163  \w    -93.00 -68.00   0.50    6.00    --  -93.31 -77.00 -60.00   50
164  \w    -96.00 -71.00   0.50    6.00    --  -93.31 -68.00 -90.00   50
165  \w   -154.00-128.00   0.50    6.00    --  -93.31 -68.00 -90.00   52
166  \w    -95.00 -69.00   0.50    6.00    --  -93.31 -77.00 -30.00   52
167  \w     29.00  54.00   0.50    6.00    --   94.87 -50.00 120.00   50
168  \w     70.00  96.00   0.50    6.00    --   94.87  77.00 -90.00   52
169  \w     74.00 100.00   0.50    6.00    --   94.87  68.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42890
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.618
_diffrn_reflns_theta_min         3.946
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91480
_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            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 4220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0082(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0780P)^2^+0.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                9694
_reflns_number_total             10092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01338g2.cif
_cod_data_source_block           05
_cod_depositor_comments
'Adding full bibliography for 7716767--7716771.cif.'
_cod_original_cell_volume        1423.71(2)
_cod_database_code               7716770
_shelx_shelxl_version_number     2014/7
_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:
 C13(H13A,H13B), C51(H51A,H51B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,
 H52B), C16(H16A,H16B), C14(H14A,H14B), C54(H54A,H54B), C12(H12A,H12B),
 C15(H15A,H15B), C55(H55A,H55B), C17(H17A,H17B), C31(H31A,H31B), C34(H34A,H34B),
  C33(H33A,H33B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C10(H10), C49(H49), C28(H28), C42(H42), C39(H39), C9(H9),
 C48(H48), C20(H20), C4(H4), C3(H3), C27(H27), C29(H29), C47(H47), C23(H23),
 C30(H30), C8(H8), C46(H46), C21(H21), C22(H22), C41(H41), C40(H40), C5(H5)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C18(H18A,H18B,H18C), C57(H57A,H57B,H57C), C37(H37A,H37B,
 H37C)
;
_shelx_res_checksum              13545
_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
;