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_7714876
_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 Tc, 0.6(F6 P), 0.4(Cl)'
_chemical_formula_sum            'C26 H43 Cl0.4 F3.6 N O3 P2.6 Tc'
_chemical_formula_weight         678.71
_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             2023-10-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.0060(10)
_cell_angle_beta                 103.6810(10)
_cell_angle_gamma                92.6590(10)
_cell_formula_units_Z            2
_cell_length_a                   8.38590(10)
_cell_length_b                   12.89050(10)
_cell_length_c                   15.67840(10)
_cell_measurement_reflns_used    48946
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      78.8830
_cell_measurement_theta_min      2.9870
_cell_volume                     1571.54(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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    -55.00  13.00   0.50    0.80    --  -52.03  62.00 -19.00  136
  2  \w   -119.00 -39.00   0.50    0.80    --  -52.03 -62.00-157.00  160
  3  \w     47.00  99.00   0.50    0.80    --   52.03  62.00 -19.00  104
  4  \w     -2.00  52.00   0.50    0.80    --   52.03 -62.00-157.00  108
  5  \w    -83.00 -58.00   0.50    3.20    --  -86.25  62.00 -19.00   50
  6  \w   -114.00 -89.00   0.50    3.20    --  -86.25 -62.00-157.00   50
  7  \w     40.00  71.00   0.50    3.20    --  107.75 -62.00-157.00   62
  8  \w    110.00 169.00   0.50    3.20    --  107.75  62.00 -19.00  118
  9  \w    -58.00 -13.00   0.50    0.80    --  -52.03 125.00 -30.00   90
 10  \w   -124.00 -98.00   0.50    0.80    --  -52.03 -57.00  30.00   52
 11  \w   -125.00 -95.00   0.50    0.80    --  -52.03 -57.00  60.00   60
 12  \w   -123.00 -94.00   0.50    0.80    --  -52.03 -57.00 120.00   58
 13  \w   -124.00 -94.00   0.50    0.80    --  -52.03 -57.00 -60.00   60
 14  \w     59.00  84.00   0.50    0.80    --   52.03 -99.00  30.00   50
 15  \w     44.00  98.00   0.50    0.80    --   52.03-125.00-120.00  108
 16  \w   -135.00-109.00   0.50    3.20    --  -86.25 -61.00 -60.00   52
 17  \w     72.00 106.00   0.50    3.20    --  107.75 -94.00 120.00   68
 18  \w     65.00  91.00   0.50    3.20    --  107.75 -77.00 120.00   52
 19  \w     95.00 161.00   0.50    3.20    --  107.75  45.00 -60.00  132
 20  \w    114.00 176.00   0.50    3.20    --  107.75  77.00  30.00  124
 21  \w     38.00  69.00   0.50    3.20    --  107.75 -94.00   0.00   62
 22  \w     75.00 106.00   0.50    3.20    --  107.75 -94.00   0.00   62
 23  \w     35.00 109.00   0.50    3.20    --  107.75-111.00   0.00  148
 24  \w     80.00 106.00   0.50    3.20    --  107.75-111.00-150.00   52
 25  \w     74.00 109.00   0.50    3.20    --  107.75-111.00 120.00   70
 26  \w     39.00  75.00   0.50    3.20    --  107.75-111.00-150.00   72
 27  \w    133.00 171.00   0.50    3.20    --  107.75  61.00 -90.00   76
 28  \w     76.00 109.00   0.50    3.20    --  107.75-111.00-180.00   66
 29  \w     93.00 135.00   0.50    3.20    --  107.75  61.00 -60.00   84
 30  \w    146.00 178.00   0.50    3.20    --  107.75  61.00 -60.00   64
 31  \w     45.00  71.00   0.50    3.20    --  107.75 -30.00-180.00   52
 32  \w    101.00 126.00   0.50    3.20    --  107.75 -77.00 120.00   50
 33  \w     38.00  89.00   0.50    3.20    --  107.75 -61.00-180.00  102
 34  \w     73.00  99.00   0.50    3.20    --  107.75 178.00  30.00   52
 35  \w    104.00 155.00   0.50    3.20    --  107.75 111.00  30.00  102
 36  \w     84.00 119.00   0.50    3.20    --  107.75 -45.00  60.00   70
 37  \w     31.00  56.00   0.50    3.20    --  107.75 -94.00-120.00   50
 38  \w     78.00 103.00   0.50    3.20    --  107.75 -94.00-120.00   50
 39  \w     61.00 118.00   0.50    3.20    --  107.75 -30.00  30.00  114
 40  \w     46.00  75.00   0.50    3.20    --  107.75-111.00 -60.00   58
 41  \w    128.00 176.00   0.50    3.20    --  107.75  55.00-100.61   96
 42  \w     95.00 120.00   0.50    3.20    --  107.75 -61.00 -30.00   50
 43  \w     83.00 109.00   0.50    3.20    --  107.75-111.00  90.00   52
 44  \w     53.00  78.00   0.50    3.20    --  107.75 -61.00 -30.00   50
 45  \w     84.00 109.00   0.50    3.20    --  107.75-111.00 -60.00   50
 46  \w     64.00 106.00   0.50    3.20    --  107.75-111.00 -30.00   84
 47  \w     32.00 118.00   0.50    3.20    --  107.75 -45.00   0.00  172
 48  \w     35.00  85.00   0.50    3.20    --  107.75 -77.00   0.00  100
 49  \w    146.00 178.00   0.50    3.20    --  107.75  30.00 150.00   64
 50  \w    140.00 172.00   0.50    3.20    --  107.75 111.00-120.00   64
 51  \w    130.00 173.00   0.50    3.20    --  107.75  15.00-180.00   86
 52  \w     64.00 138.00   0.50    3.20    --  107.75 178.00-180.00  148
 53  \w     94.00 144.00   0.50    3.20    --  107.75  48.00  32.35  100
 54  \w     36.00  67.00   0.50    3.20    --  107.75-111.00  90.00   62
 55  \w    101.00 173.00   0.50    3.20    --  107.75  77.00   0.00  144
 56  \w     95.00 120.00   0.50    3.20    --  107.75 -30.00-180.00   50
 57  \w     64.00  94.00   0.50    3.20    --  107.75 -15.00 -90.00   60
 58  \w     41.00  67.00   0.50    3.20    --  107.75-111.00-120.00   52
 59  \w     84.00 109.00   0.50    3.20    --  107.75-111.00-120.00   50
 60  \w     61.00  88.00   0.50    3.20    --  107.75   0.00 -30.00   54
 61  \w    140.00 166.00   0.50    3.20    --  107.75   0.00 -30.00   52
 62  \w     75.00 106.00   0.50    3.20    --  107.75 -94.00-180.00   62
 63  \w     56.00  82.00   0.50    3.20    --  107.75 -94.00-150.00   52
 64  \w    145.00 170.00   0.50    3.20    --  107.75  15.00  60.00   50
 65  \w     93.00 119.00   0.50    3.20    --  107.75 178.00 -90.00   52
 66  \w     64.00 108.00   0.50    3.20    --  107.75-111.00  60.00   88
 67  \w     91.00 116.00   0.50    3.20    --  107.75 -58.00 100.69   50
 68  \w     72.00  98.00   0.50    3.20    --  107.75 -50.00 -66.08   52
 69  \w     34.00  60.00   0.50    3.20    --  107.75 -38.00   9.15   52
 70  \w     71.00  99.00   0.50    3.20    --  107.75 -38.00   9.15   56
 71  \w     82.00 123.00   0.50    3.20    --  107.75 -77.00-150.00   82
 72  \w     52.00  78.00   0.50    3.20    --  107.75 -77.00 -90.00   52
 73  \w     91.00 129.00   0.50    3.20    --  107.75 -77.00 -90.00   76
 74  \w     97.00 122.00   0.50    3.20    --  107.75 -86.00 151.16   50
 75  \w     33.00  84.00   0.50    3.20    --  107.75 -86.00-109.06  102
 76  \w    103.00 129.00   0.50    3.20    --  107.75 -86.00-109.06   52
 77  \w     63.00 115.00   0.50    3.20    --  107.75 178.00-120.00  104
 78  \w   -121.00 -72.00   0.50    3.20    --  -86.25 -62.00-157.00   98
 79  \w    -70.00 -45.00   0.50    0.80    --   10.00 173.00  41.45   50
 80  \w    -32.00  -7.00   0.50    0.80    --  -26.00 -71.00 135.44   50
 81  \w    -31.00  -6.00   0.50    0.80    --  -26.00 -72.00 -34.07   50
 82  \w      6.00  31.00   0.50    0.80    --   26.00  71.00   8.66   50
 83  \w    -37.00 -12.00   0.50    0.80    --  -30.00 -67.00 172.77   50
 84  \w     13.00  38.00   0.50    0.80    --   30.00  63.00  79.74   50
 85  \w    -44.00 -19.00   0.50    0.80    --  -34.00 -63.00 113.42   50
 86  \w    -50.00 -25.00   0.50    0.80    --  -38.00 -60.00 121.58   50
 87  \w     22.00  47.00   0.50    0.80    --   38.00  61.00 103.64   50
 88  \w     23.00  48.00   0.50    0.80    --   38.00  59.00 142.22   50
 89  \w     22.00  47.00   0.50    0.80    --   38.00  60.00-143.98   50
 90  \w     22.00  47.00   0.50    0.80    --   38.00  60.00-166.13   50
 91  \w    -95.00 -41.00   0.50    0.80    --  -42.00 157.00 -50.77  108
 92  \w    -64.00 -37.00   0.50    0.80    --  -52.03 -56.00-132.99   54
 93  \w     54.00  79.00   0.50    0.80    --   52.03  19.00   0.00   50
 94  \w    -78.00 -45.00   0.50    0.80    --  -58.00 -54.00  39.36   66
 95  \w    -80.00 -46.00   0.50    0.80    --  -58.00 -56.00 -46.22   68
 96  \w    -78.00 -43.00   0.50    0.80    --  -58.00 -56.00 -68.60   70
 97  \w    -81.00 -43.00   0.50    0.80    --  -58.00 -56.00 -98.80   76
 98  \w     43.00  85.00   0.50    0.80    --   58.00  56.00-137.40   84
 99  \w     46.00  72.00   0.50    0.80    --   58.00  55.00  77.86   52
100  \w    -74.00 -48.00   0.50    0.80    --  -62.00 -54.00 110.73   52
101  \w    -76.00 -51.00   0.50    0.80    --  -66.00 -55.00  43.45   50
102  \w   -137.00-112.00   0.50    0.80    --  -66.00 -55.00  43.45   50
103  \w    -77.00 -51.00   0.50    0.80    --  -66.00 -55.00  87.72   52
104  \w    -78.00 -52.00   0.50    0.80    --  -66.00 -54.00 -13.48   52
105  \w    -82.00 -56.00   0.50    0.80    --  -70.00 -53.00  15.46   52
106  \w    -80.00 -55.00   0.50    0.80    --  -70.00 -56.00 -25.70   50
107  \w    -87.00 -61.00   0.50    0.80    --  -74.00 -50.00-148.23   52
108  \w    -84.00 -59.00   0.50    0.80    --  -74.00 -56.00 143.67   50
109  \w    -86.00 -60.00   0.50    0.80    --  -74.00 -52.00  82.64   52
110  \w    -93.00 -64.00   0.50    0.80    --  -78.00 -56.00  80.70   58
111  \w    -90.00 -64.00   0.50    0.80    --  -78.00 -56.00-159.02   52
112  \w    -89.00 -64.00   0.50    0.80    --  -78.00 -53.00   8.14   50
113  \w   -134.00-108.00   0.50    0.80    --  -78.00 -53.00   8.14   52
114  \w    -91.00 -65.00   0.50    0.80    --  -78.00 -56.00 -27.39   52
115  \w    -92.00 -66.00   0.50    0.80    --  -78.00 -50.00  47.41   52
116  \w   -101.00 -75.00   0.50    3.20    --  -86.25 -51.00 169.16   52
117  \w    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00-103.98   50
118  \w    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00 -47.25   50
119  \w    -97.00 -72.00   0.50    3.20    --  -86.25 -52.00 -69.54   50
120  \w    -98.00 -72.00   0.50    3.20    --  -86.25 -54.00 -78.62   52
121  \w    -98.00 -72.00   0.50    3.20    --  -86.25 -53.00-118.44   52
122  \w    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00 133.08   50
123  \w    -98.00 -72.00   0.50    3.20    --  -86.25 -55.00 119.78   52
124  \w   -102.00 -77.00   0.50    3.20    --  -86.25 -56.00   7.02   50
125  \w    -97.00 -72.00   0.50    3.20    --  -86.25 -52.00  42.35   50
126  \w   -100.00 -74.00   0.50    3.20    --  -86.25 -55.00 155.92   52
127  \w    -99.00 -73.00   0.50    3.20    --  -86.25 -55.00-135.76   52
128  \w   -102.00 -76.00   0.50    3.20    --  -86.25 -55.00 -86.11   52
129  \w   -102.00 -77.00   0.50    3.20    --  -86.25 -56.00  -4.42   50
130  \w   -138.00-112.00   0.50    3.20    --  -86.25 -56.00  -4.42   52
131  \w    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00  93.79   50
132  \w    122.00 148.00   0.50    3.20    --  107.75  77.00  90.00   52
133  \w    150.00 177.00   0.50    3.20    --  107.75  61.00-180.00   54
134  \w     93.00 126.00   0.50    3.20    --  107.75  61.00 120.00   66
135  \w     92.00 117.00   0.50    3.20    --  107.75  61.00-180.00   50
136  \w     93.00 127.00   0.50    3.20    --  107.75  61.00   0.00   68
137  \w     92.00 118.00   0.50    3.20    --  107.75  61.00 -30.00   52
138  \w     86.00 113.00   0.50    3.20    --  107.75 -45.00 -90.00   54
139  \w     48.00  74.00   0.50    3.20    --  107.75 -45.00 -90.00   52
140  \w    153.00 178.00   0.50    3.20    --  107.75  61.00 150.00   50
141  \w     99.00 124.00   0.50    3.20    --  107.75  45.00  60.00   50
142  \w     92.00 128.00   0.50    3.20    --  107.75  61.00 150.00   72
143  \w    125.00 153.00   0.50    3.20    --  107.75  45.00 120.00   56
144  \w    126.00 171.00   0.50    3.20    --  107.75  61.00-150.00   90
145  \w    148.00 173.00   0.50    3.20    --  107.75  45.00-180.00   50
146  \w    104.00 143.00   0.50    3.20    --  107.75  45.00 150.00   78
147  \w     97.00 123.00   0.50    3.20    --  107.75  45.00 120.00   52
148  \w     92.00 118.00   0.50    3.20    --  107.75  61.00-150.00   52
149  \w     98.00 148.00   0.50    3.20    --  107.75  61.00  30.00  100
150  \w    138.00 164.00   0.50    3.20    --  107.75  61.00  60.00   52
151  \w     95.00 127.00   0.50    3.20    --  107.75  45.00-180.00   64
152  \w    142.00 167.00   0.50    3.20    --  107.75  45.00 -30.00   50
153  \w     92.00 125.00   0.50    3.20    --  107.75  61.00  60.00   66
154  \w     95.00 126.00   0.50    3.20    --  107.75  45.00 -30.00   62
155  \w     92.00 137.00   0.50    3.20    --  107.75  61.00-164.07   90
156  \w     94.00 145.00   0.50    3.20    --  107.75  61.00-120.00  102
157  \w     94.00 129.00   0.50    3.20    --  107.75  61.00  90.00   70
158  \w     97.00 130.00   0.50    3.20    --  107.75  45.00   0.00   66
159  \w    116.00 142.00   0.50    3.20    --  107.75 111.00  60.00   52
160  \w     92.00 122.00   0.50    3.20    --  107.75  61.00 -90.00   60
161  \w    134.00 167.00   0.50    3.20    --  107.75  45.00  90.00   66
162  \w     95.00 121.00   0.50    3.20    --  107.75  45.00  90.00   52
163  \w    104.00 143.00   0.50    3.20    --  107.75  45.00-120.00   78
164  \w    132.00 159.00   0.50    3.20    --  107.75  61.00 120.00   54
165  \w    129.00 172.00   0.50    3.20    --  107.75  61.00 -30.00   86
;
_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      0.1808975000
_diffrn_orient_matrix_UB_12      -0.0134336000
_diffrn_orient_matrix_UB_13      -0.0017416000
_diffrn_orient_matrix_UB_21      0.0573311000
_diffrn_orient_matrix_UB_22      0.1089349000
_diffrn_orient_matrix_UB_23      0.0763192000
_diffrn_orient_matrix_UB_31      0.0160070000
_diffrn_orient_matrix_UB_32      -0.0602923000
_diffrn_orient_matrix_UB_33      0.0733306000
_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  0.0556
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.239
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.041
_refine_diff_density_max         2.831
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0555
_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^)+(0.1177P)^2^+4.4406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6637
_reflns_number_total             6773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03992g2.cif
_cod_data_source_block           mlb-fs1-013_tc_auto
_cod_depositor_comments
'Adding full bibliography for 7714872--7714877.cif.'
_cod_original_formula_sum        'C26 H43 Cl0.40 F3.60 N O3 P2.60 Tc'
_cod_database_code               7714876
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H43 F6 N1 O3 P3 Tc1'
_chemical_oxdiff_usercomment     Pilatus
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.524
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_olex2_refinement_description
;
1. Restrained distances
 P3-F4 \\sim P3-F1
 with sigma of 0.005
2. Rigid body (RIGU) restrains
 P3, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: P3(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6) F6(0.6) Cl1(0.4)
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              10871
_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 3.575
_oxdiff_exptl_absorpt_empirical_full_min 0.404