Induced <i>fac</i>-<i>mer</i> rearrangements in {M(CO)<sub>3</sub>}<sup>+</sup> complexes (M = Re, <sup>99(m)</sup>Tc) by a PNP ligand.
Besmer, Manuel Luca; Schwitter, Flurina; Battistin, Federica; Braband, Henrik; Fox, Thomas; Spingler, Bernhard; Alberto, Roger; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1434–1438; doi:10.1039/d3dt03992g

data_7714874
_publ_section_title
;
 Induced <i>fac</i>-<i>mer</i> rearrangements in
 {M(CO)<sub>3</sub>}<sup>+</sup> complexes (M = Re, <sup>99(m)</sup>Tc) by
 a PNP ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1434
_journal_page_last               1438
_journal_paper_doi               10.1039/d3dt03992g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H43 N O3 P2 Re, 0.722(F6 P1), 0.278(Br)'
_chemical_formula_sum            'C26 H43 Br0.28 F4.34 N O3 P2.73 Re'
_chemical_formula_weight         792.54
_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             2023-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.675(2)
_cell_angle_beta                 104.744(2)
_cell_angle_gamma                92.815(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4694(2)
_cell_length_b                   12.7901(2)
_cell_length_c                   15.8962(3)
_cell_measurement_reflns_used    36220
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      78.9010
_cell_measurement_theta_min      3.6120
_cell_volume                     1590.42(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_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    -35.00  -3.00   0.50    2.85    --  -51.03  70.00 158.00   64
  2  \w    -58.00 -31.00   0.50    2.85    --  -51.03 -70.00  26.00   54
  3  \w    -20.00  70.00   0.50    2.85    --   51.03 -70.00  26.00  180
  4  \w     32.00  60.00   0.50    2.85    --   51.03  70.00 158.00   56
  5  \w    -98.00 -66.00   0.50   10.63    --  -86.25 -70.00  26.00   64
  6  \w     89.00 119.00   0.50   10.63    --  107.75  70.00 158.00   60
  7  \w     99.00 128.00   0.50   10.63    --  107.75 -70.00  26.00   58
  8  \w     49.00  87.00   0.50   10.63    --  107.75 -70.00  26.00   76
  9  \w    -41.00 -12.00   0.50    2.85    --    2.00 124.00  67.95   58
 10  \w    -48.00 -23.00   0.50    2.85    --   10.00 143.00-175.19   50
 11  \w     -6.00  19.00   0.50    2.85    --   18.00  81.00-178.34   50
 12  \w     -7.00  18.00   0.50    2.85    --   18.00  82.00 -80.92   50
 13  \w      0.00  25.00   0.50    2.85    --   22.00  75.00-168.17   50
 14  \w    -32.00  -7.00   0.50    2.85    --  -26.00 -71.00-131.98   50
 15  \w    -37.00 -12.00   0.50    2.85    --  -30.00 -67.00 -70.37   50
 16  \w     13.00  38.00   0.50    2.85    --   30.00  63.00  23.69   50
 17  \w    -44.00 -19.00   0.50    2.85    --  -34.00 -63.00-129.75   50
 18  \w    -44.00 -19.00   0.50    2.85    --  -34.00 -63.00-164.00   50
 19  \w     25.00  52.00   0.50    2.85    --   34.00  59.00 126.49   54
 20  \w     19.00  46.00   0.50    2.85    --   34.00  62.00 -67.14   54
 21  \w     17.00  44.00   0.50    2.85    --   34.00  63.00  37.50   54
 22  \w    -48.00 -23.00   0.50    2.85    --  -38.00 -61.00  65.36   50
 23  \w     24.00  49.00   0.50    2.85    --   38.00  58.00-110.87   50
 24  \w    -97.00 -21.00   0.50    2.85    --  -42.00 141.00  99.02  152
 25  \w    -87.00 -36.00   0.50    2.85    --  -50.00 -55.00 -59.75  102
 26  \w    -87.00 -36.00   0.50    2.85    --  -50.00 -54.00  40.03  102
 27  \w    -80.00 -36.00   0.50    2.85    --  -50.00 -54.00 173.87   88
 28  \w     73.00  99.00   0.50    2.85    --   51.03  19.00 120.00   52
 29  \w     39.00  69.00   0.50    2.85    --   51.03  19.00 120.00   60
 30  \w    -66.00 -40.00   0.50    2.85    --  -54.00 -51.00-139.03   52
 31  \w   -118.00 -90.00   0.50    2.85    --  -58.00 -55.00-150.83   56
 32  \w    -72.00 -45.00   0.50    2.85    --  -58.00 -55.00-150.83   54
 33  \w     48.00  76.00   0.50    2.85    --   58.00  56.00  34.82   56
 34  \w     96.00 123.00   0.50    2.85    --   58.00  56.00  34.82   54
 35  \w    -76.00 -49.00   0.50    2.85    --  -62.00 -55.00 123.88   54
 36  \w    -75.00 -48.00   0.50    2.85    --  -62.00 -52.00 132.91   54
 37  \w    -80.00 -49.00   0.50    2.85    --  -62.00 -55.00  95.94   62
 38  \w     48.00  95.00   0.50    2.85    --   62.00  55.00 -35.74   94
 39  \w    -87.00 -52.00   0.50    2.85    --  -66.00 -52.00 -74.97   70
 40  \w    -78.00 -52.00   0.50    2.85    --  -66.00 -53.00  68.31   52
 41  \w    -80.00 -55.00   0.50    2.85    --  -66.00 -54.00 -93.71   50
 42  \w   -138.00-111.00   0.50    2.85    --  -66.00 -55.00-177.85   54
 43  \w    -79.00 -51.00   0.50    2.85    --  -66.00 -55.00-177.85   56
 44  \w    -82.00 -55.00   0.50    2.85    --  -70.00 -56.00  -2.22   54
 45  \w    -82.00 -56.00   0.50    2.85    --  -70.00 -54.00-127.17   52
 46  \w    -85.00 -59.00   0.50    2.85    --  -74.00 -55.00 -52.97   52
 47  \w    -90.00 -63.00   0.50    2.85    --  -78.00 -56.00  53.88   54
 48  \w    -91.00 -64.00   0.50    2.85    --  -78.00 -56.00 -14.44   54
 49  \w    -89.00 -64.00   0.50    2.85    --  -78.00 -56.00  20.85   50
 50  \w    -91.00 -64.00   0.50    2.85    --  -78.00 -56.00 125.12   54
 51  \w   -112.00 -64.00   0.50    2.85    --  -78.00 -56.00 172.63   96
 52  \w    -95.00 -68.00   0.50   10.63    --  -82.00 -55.00  73.65   54
 53  \w   -100.00 -75.00   0.50   10.63    --  -86.25 -51.00 -47.14   50
 54  \w   -114.00 -72.00   0.50   10.63    --  -86.25 -54.00 -27.04   84
 55  \w   -140.00-113.00   0.50   10.63    --  -86.25 -53.00 102.45   54
 56  \w   -106.00 -72.00   0.50   10.63    --  -86.25 -55.00 151.79   68
 57  \w   -105.00 -78.00   0.50   10.63    --  -86.25 -56.00-100.97   54
 58  \w    -99.00 -72.00   0.50   10.63    --  -86.25 -55.00  66.25   54
 59  \w    -99.00 -72.00   0.50   10.63    --  -86.25 -54.00 -64.15   54
 60  \w   -111.00 -72.00   0.50   10.63    --  -86.25 -53.00  37.64   78
 61  \w   -100.00 -72.00   0.50   10.63    --  -86.25 -55.00-162.70   56
 62  \w   -101.00 -72.00   0.50   10.63    --  -86.25 -54.00-121.04   58
 63  \w   -103.00 -72.00   0.50   10.63    --  -86.25 -55.00 -81.24   62
 64  \w   -100.00 -73.00   0.50   10.63    --  -86.25 -55.00-131.82   54
 65  \w    -85.00 -59.00   0.50   10.63    --  -86.25  70.00 158.00   52
 66  \w   -103.00 -73.00   0.50   10.63    --  -86.25 -50.00 121.03   60
 67  \w   -100.00 -72.00   0.50   10.63    --  -86.25 -53.00 102.45   56
 68  \w   -105.00 -73.00   0.50   10.63    --  -86.25 -51.00-149.42   64
 69  \w   -162.00-101.00   0.50   10.63    --  -86.25 -94.00 150.00  122
 70  \w   -145.00-120.00   0.50   10.63    --  -86.25 -55.00 -81.24   50
 71  \w     95.00 162.00   0.50   10.63    --  107.75  45.00  60.00  134
 72  \w    138.00 173.00   0.50   10.63    --  107.75  45.00 -30.00   70
 73  \w     92.00 133.00   0.50   10.63    --  107.75  61.00 -90.00   82
 74  \w     98.00 126.00   0.50   10.63    --  107.75  45.00 -30.00   56
 75  \w    110.00 140.00   0.50   10.63    --  107.75 178.00 120.00   60
 76  \w    149.00 176.00   0.50   10.63    --  107.75  61.00-180.00   54
 77  \w     38.00  65.00   0.50   10.63    --  107.75 -94.00  30.00   54
 78  \w    103.00 163.00   0.50   10.63    --  107.75  45.00 -60.00  120
 79  \w     80.00 106.00   0.50   10.63    --  107.75 -94.00  60.00   52
 80  \w     92.00 127.00   0.50   10.63    --  107.75  61.00-180.00   70
 81  \w     37.00  76.00   0.50   10.63    --  107.75 -94.00  60.00   78
 82  \w    105.00 151.00   0.50   10.63    --  107.75 111.00 -90.00   92
 83  \w    132.00 159.00   0.50   10.63    --  107.75  45.00-120.00   54
 84  \w    153.00 178.00   0.50   10.63    --  107.75  61.00-120.00   50
 85  \w     37.00  75.00   0.50   10.63    --  107.75-111.00-150.00   76
 86  \w     97.00 130.00   0.50   10.63    --  107.75  45.00-120.00   66
 87  \w     63.00 108.00   0.50   10.63    --  107.75-111.00-120.00   90
 88  \w     93.00 118.00   0.50   10.63    --  107.75  61.00-120.00   50
 89  \w     95.00 163.00   0.50   10.63    --  107.75  61.00 150.00  136
 90  \w     33.00 102.00   0.50   10.63    --  107.75 -94.00   0.00  138
 91  \w     83.00 109.00   0.50   10.63    --  107.75-111.00 -60.00   52
 92  \w     53.00 106.00   0.50   10.63    --  107.75 -94.00 -90.00  106
 93  \w     96.00 127.00   0.50   10.63    --  107.75  45.00   0.00   62
 94  \w     93.00 151.00   0.50   10.63    --  107.75  61.00 120.00  116
 95  \w    119.00 171.00   0.50   10.63    --  107.75  15.00  60.00  104
 96  \w    153.00 178.00   0.50   10.63    --  107.75  61.00   0.00   50
 97  \w     92.00 120.00   0.50   10.63    --  107.75  61.00   0.00   56
 98  \w     95.00 121.00   0.50   10.63    --  107.75  61.00  30.00   52
 99  \w     94.00 143.00   0.50   10.63    --  107.75  64.00 -14.69   98
100  \w    126.00 163.00   0.50   10.63    --  107.75 111.00  90.00   74
101  \w    105.00 130.00   0.50   10.63    --  107.75 -77.00  60.00   50
102  \w     42.00  69.00   0.50   10.63    --  107.75 -77.00  60.00   54
103  \w     80.00 107.00   0.50   10.63    --  107.75-111.00 120.00   54
104  \w     36.00  72.00   0.50   10.63    --  107.75-111.00 120.00   72
105  \w     80.00 123.00   0.50   10.63    --  107.75 -61.00 120.00   86
106  \w     39.00  69.00   0.50   10.63    --  107.75 -61.00 120.00   60
107  \w    148.00 177.00   0.50   10.63    --  107.75  56.00-162.43   58
108  \w    145.00 178.00   0.50   10.63    --  107.75  61.00-150.00   66
109  \w    102.00 155.00   0.50   10.63    --  107.75  65.00 138.06  106
110  \w     97.00 133.00   0.50   10.63    --  107.75  49.00  35.94   72
111  \w     31.00 117.00   0.50   10.63    --  107.75 -15.00 150.00  172
112  \w     94.00 142.00   0.50   10.63    --  107.75  56.00-162.43   96
113  \w    139.00 166.00   0.50   10.63    --  107.75  61.00  90.00   54
114  \w     99.00 140.00   0.50   10.63    --  107.75  45.00 -90.00   82
115  \w    137.00 167.00   0.50   10.63    --  107.75  61.00 -60.00   60
116  \w     37.00  71.00   0.50   10.63    --  107.75-111.00  30.00   68
117  \w     84.00 109.00   0.50   10.63    --  107.75-111.00  30.00   50
118  \w     80.00 106.00   0.50   10.63    --  107.75 -94.00-180.00   52
119  \w     59.00 109.00   0.50   10.63    --  107.75-111.00   0.00  100
120  \w    106.00 131.00   0.50   10.63    --  107.75  77.00-120.00   50
121  \w    143.00 174.00   0.50   10.63    --  107.75  77.00-120.00   62
122  \w    137.00 176.00   0.50   10.63    --  107.75  77.00  60.00   78
123  \w    104.00 171.00   0.50   10.63    --  107.75  77.00  90.00  134
124  \w    132.00 168.00   0.50   10.63    --  107.75  15.00  30.00   72
125  \w     92.00 120.00   0.50   10.63    --  107.75  61.00 -60.00   56
126  \w     62.00  89.00   0.50   10.63    --  107.75 178.00 120.00   54
127  \w     92.00 118.00   0.50   10.63    --  107.75  61.00  90.00   52
128  \w    111.00 138.00   0.50   10.63    --  107.75  30.00 -90.00   54
129  \w    142.00 170.00   0.50   10.63    --  107.75  30.00 -90.00   56
130  \w    103.00 130.00   0.50   10.63    --  107.75  30.00 120.00   54
131  \w     96.00 123.00   0.50   10.63    --  107.75  61.00-150.00   54
132  \w    125.00 178.00   0.50   10.63    --  107.75  45.00-180.00  106
133  \w     76.00 109.00   0.50   10.63    --  107.75-111.00-180.00   66
134  \w     90.00 115.00   0.50   10.63    --  107.75 -67.00  90.72   50
135  \w     40.00  76.00   0.50   10.63    --  107.75 -67.00  90.72   72
136  \w    141.00 166.00   0.50   10.63    --  107.75  30.00-150.00   50
137  \w     98.00 135.00   0.50   10.63    --  107.75  45.00  90.00   74
138  \w     41.00  66.00   0.50   10.63    --  107.75-111.00-180.00   50
139  \w     92.00 125.00   0.50   10.63    --  107.75  61.00  60.00   66
140  \w    148.00 173.00   0.50   10.63    --  107.75  45.00 150.00   50
141  \w    144.00 171.00   0.50   10.63    --  107.75  45.00 120.00   54
142  \w     93.00 145.00   0.50   10.63    --  107.75  61.00 -30.00  104
143  \w     84.00 109.00   0.50   10.63    --  107.75-111.00 150.00   50
144  \w     39.00  65.00   0.50   10.63    --  107.75-111.00 150.00   52
145  \w     97.00 123.00   0.50   10.63    --  107.75  45.00 120.00   52
146  \w     64.00 109.00   0.50   10.63    --  107.75-111.00 -90.00   90
147  \w     44.00  69.00   0.50   10.63    --  107.75 -94.00  90.00   50
148  \w     98.00 123.00   0.50   10.63    --  107.75  45.00 150.00   50
149  \w     92.00 120.00   0.50   10.63    --  107.75 -77.00-150.00   56
150  \w    104.00 129.00   0.50   10.63    --  107.75  30.00-150.00   50
151  \w     96.00 122.00   0.50   10.63    --  107.75  45.00  30.00   52
152  \w     57.00  82.00   0.50   10.63    --  107.75 -77.00-150.00   50
153  \w     31.00 109.00   0.50   10.63    --  107.75 -30.00 150.00  156
154  \w     80.00 111.00   0.50   10.63    --  107.75 -45.00-150.00   62
155  \w     37.00  87.00   0.50   10.63    --  107.75 -30.00 120.00  100
156  \w     83.00 122.00   0.50   10.63    --  107.75 -61.00-120.00   78
157  \w     50.00  82.00   0.50   10.63    --  107.75 -61.00-120.00   64
158  \w    142.00 171.00   0.50   10.63    --  107.75  61.00 -90.00   58
159  \w     81.00 106.00   0.50   10.63    --  107.75 -94.00  30.00   50
160  \w     84.00 109.00   0.50   10.63    --  107.75-111.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1550394000
_diffrn_orient_matrix_UB_12      0.0712239000
_diffrn_orient_matrix_UB_13      0.0036041000
_diffrn_orient_matrix_UB_21      -0.0977518000
_diffrn_orient_matrix_UB_22      0.0328993000
_diffrn_orient_matrix_UB_23      -0.0827897000
_diffrn_orient_matrix_UB_31      -0.0486006000
_diffrn_orient_matrix_UB_32      0.0987434000
_diffrn_orient_matrix_UB_33      0.0641593000
_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  0.0817
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.978
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.636
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.537
_refine_diff_density_min         -2.984
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+7.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6199
_reflns_number_total             6827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03992g2.cif
_cod_data_source_block           mlb_562
_cod_depositor_comments
'Adding full bibliography for 7714872--7714877.cif.'
_cod_database_code               7714874
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H43 N1 P3 F6 Re1'
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.560
_reflns_odcompleteness_completeness 97.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_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. Uiso/Uaniso restraints and constraints
P3 \\sim Br1: within 4A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 4A
Uanis(Br1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(Br1)=1-FVAR(1)
 Sof(P3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C7(H7a,H7b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,
 H18b,H18c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c),
 C23(H23a,H23b,H23c)
;
_shelx_res_checksum              17866
_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 5.009
_oxdiff_exptl_absorpt_empirical_full_min 0.252