Ligand modification for the tuning of activity and selectivity in the chemoselective transfer hydrogenation of α,β-unsaturated carbonyls using EtOH as a hydrogen source.
Beaufils, Alicia; Elia, Nicole; Reuge, Sabela; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13155–13165; doi:10.1039/d5dt01348h

data_7719174
_publ_section_title
;
 Ligand modification for the tuning of activity and selectivity in the
 chemoselective transfer hydrogenation of &#x3b1;,&#x3b2;-unsaturated
 carbonyls using EtOH as a hydrogen source.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13155
_journal_page_last               13165
_journal_paper_doi               10.1039/d5dt01348h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C25 H30 N3 O3 Ru, F6 P'
_chemical_formula_sum            'C25 H30 F6 N3 O3 P Ru'
_chemical_formula_weight         666.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-17T11:10:44-00:00
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                81.6256(10)
_cell_angle_beta                 80.8187(9)
_cell_angle_gamma                73.6818(9)
_cell_formula_units_Z            2
_cell_length_a                   8.77993(9)
_cell_length_b                   9.12402(11)
_cell_length_c                   18.0299(2)
_cell_measurement_reflns_used    42736
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      80.32
_cell_measurement_theta_min      2.498
_cell_volume                     1360.63(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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      1.00  27.00   0.50    0.10    --   30.00  98.00  87.32   52
  2  \w     -4.00  22.00   0.50    0.10    --   26.00 100.00  75.69   52
  3  \w    -15.00  23.00   0.50    0.10    --   14.00  99.00 -32.04   76
  4  \w     -3.00  23.00   0.50    0.10    --   26.00  99.00-111.09   52
  5  \w    -14.00  28.00   0.50    0.10    --   14.00  97.00-171.26   84
  6  \w     12.00  41.00   0.50    0.10    --   38.00  92.00 -38.78   58
  7  \w     17.00  43.00   0.50    0.10    --   42.00  89.00  46.29   52
  8  \w     17.00  43.00   0.50    0.10    --   42.00  89.00 161.47   52
  9  \w     35.00 121.00   0.50    0.10    --   49.51  65.00  62.00  172
 10  \w     35.00 121.00   0.50    0.10    --   49.51  65.00  62.00  172
 11  \w     30.00 121.00   0.50    0.10    --   49.51  77.00 -60.00  182
 12  \w     30.00 121.00   0.50    0.10    --   49.51  77.00-120.00  182
 13  \w     30.00 121.00   0.50    0.10    --   49.51  77.00-120.00  182
 14  \w    113.00 160.00   0.50    0.40    --  111.50 125.00-120.00   94
 15  \w    103.00 175.00   0.50    0.40    --  111.50 125.00 -90.00  144
 16  \w    103.00 154.00   0.50    0.40    --  111.50 125.00  90.00  102
 17  \w     95.00 129.00   0.50    0.10    --   58.00  77.00 121.31   68
 18  \w     41.00  66.00   0.50    0.10    --   58.00  77.00 121.31   50
 19  \w     39.00  67.00   0.50    0.10    --   58.00  77.00  30.25   56
 20  \w     92.00 135.00   0.50    0.40    --  111.50  77.00  90.00   86
 21  \w     94.00 155.00   0.50    0.40    --  111.50  77.00  60.00  122
 22  \w     93.00 175.00   0.50    0.40    --  111.50  77.00   0.00  164
 23  \w    147.00 175.00   0.50    0.40    --  111.50  77.00-120.00   56
 24  \w     92.00 175.00   0.50    0.40    --  111.50  77.00-150.00  166
 25  \w     92.00 126.00   0.50    0.40    --  111.50  77.00-120.00   68
 26  \w     94.00 142.00   0.50    0.40    --  111.50  77.00 -30.00   96
 27  \w     92.00 171.00   0.50    0.40    --  111.50  77.00  30.00  158
 28  \w    137.00 175.00   0.50    0.40    --  111.50  77.00 150.00   76
 29  \w     92.00 130.00   0.50    0.40    --  111.50  77.00 150.00   76
 30  \w     35.00  63.00   0.50    0.10    --   54.00  76.00  10.29   56
 31  \w     43.00  70.00   0.50    0.10    --   62.00  76.00   6.47   54
 32  \w     92.00 120.00   0.50    0.10    --   54.00  76.00  10.29   56
 33  \w     92.00 177.00   0.50    0.40    --  111.50  77.00-180.00  170
 34  \w     43.00  70.00   0.50    0.10    --   62.00  75.00-147.00   54
 35  \w     43.00  70.00   0.50    0.10    --   62.00  75.00-104.42   54
 36  \w    104.00 129.00   0.50    0.10    --   62.00  75.00-147.00   50
 37  \w     48.00  75.00   0.50    0.10    --   66.00  74.00 -46.43   54
 38  \w     42.00  75.00   0.50    0.10    --   58.00  74.00 140.65   66
 39  \w     49.00  74.00   0.50    0.10    --   66.00  74.00 141.29   50
 40  \w     48.00  74.00   0.50    0.10    --   66.00  75.00 170.63   52
 41  \w    113.00 138.00   0.50    0.10    --   66.00  75.00 170.63   50
 42  \w     46.00  74.00   0.50    0.10    --   62.00  72.00  73.94   56
 43  \w     47.00  72.00   0.50    0.10    --   62.00  70.00 108.91   50
 44  \w     40.00  68.00   0.50    0.10    --   58.00  73.00  64.58   56
 45  \w     37.00  91.00   0.50    0.10    --   54.00  72.00 -22.92  108
 46  \w     37.00 125.00   0.50    0.10    --   54.00  71.00-134.01  176
 47  \w    100.00 125.00   0.50    0.10    --   54.00  71.00-134.01   50
 48  \w     99.00 162.00   0.50    0.40    --  111.50  61.00-120.00  126
 49  \w    109.00 175.00   0.50    0.40    --  111.50  61.00 -90.00  132
 50  \w     97.00 177.00   0.50    0.40    --  111.50  65.00  62.00  160
 51  \w    129.00 177.00   0.50    0.40    --  111.50  61.00  60.00   96
 52  \w    101.00 127.00   0.50    0.40    --  111.50  61.00  60.00   52
 53  \w    100.00 127.00   0.50    0.40    --  111.50  61.00 150.00   54
 54  \w    100.00 175.00   0.50    0.40    --  111.50  61.00  90.00  150
 55  \w    100.00 175.00   0.50    0.40    --  111.50  61.00 120.00  150
 56  \w     98.00 158.00   0.50    0.40    --  111.50  61.00  30.00  120
 57  \w    127.00 153.00   0.50    0.40    --  111.50  45.00   0.00   52
 58  \w    142.00 170.00   0.50    0.40    --  111.50  45.00  30.00   56
 59  \w    100.00 175.00   0.50    0.40    --  111.50  61.00 -30.00  150
 60  \w    100.00 137.00   0.50    0.40    --  111.50  61.00-180.00   74
 61  \w     98.00 158.00   0.50    0.40    --  111.50  61.00-150.00  120
 62  \w    113.00 160.00   0.50    0.40    --  111.50  30.00 -30.00   94
 63  \w    106.00 134.00   0.50    0.40    --  111.50  45.00 150.00   56
 64  \w    140.00 174.00   0.50    0.40    --  111.50  45.00 150.00   68
 65  \w     63.00  88.00   0.50    0.40    --  111.50   0.00  30.00   50
 66  \w     66.00  93.00   0.50    0.40    --  111.50   0.00 -60.00   54
 67  \w     41.00  70.00   0.50    0.40    --  111.50 -61.00-120.00   58
 68  \w     43.00  83.00   0.50    0.40    --  111.50 -77.00-150.00   80
 69  \w     43.00  70.00   0.50    0.40    --  111.50 -77.00   0.00   54
 70  \w     43.00  88.00   0.50    0.40    --  111.50 -77.00  30.00   90
 71  \w     42.00  69.00   0.50    0.40    --  111.50 -77.00  90.00   54
 72  \w     41.00 103.00   0.50    0.40    --  111.50 -77.00  60.00  124
 73  \w     41.00  78.00   0.50    0.40    --  111.50 -65.00 -72.00   74
 74  \w    -21.00  64.00   0.50    0.10    --   49.51 -65.00 -72.00  170
 75  \w    -21.00  64.00   0.50    0.10    --   49.51 -65.00 -72.00  170
 76  \w     34.00  92.00   0.50    0.10    --   49.51-125.00 -60.00  116
 77  \w     43.00 111.00   0.50    0.40    --  111.50-125.00-150.00  136
 78  \w     45.00 111.00   0.50    0.40    --  111.50-125.00-120.00  132
 79  \w     44.00 109.00   0.50    0.40    --  111.50-125.00 -90.00  130
 80  \w     45.00  75.00   0.50    0.40    --  111.50-125.00 -30.00   60
 81  \w     74.00 106.00   0.50    0.40    --  111.50-102.00 -98.97   64
 82  \w     49.00 108.00   0.50    0.40    --  111.50-125.00   0.00  118
 83  \w     47.00 110.00   0.50    0.40    --  111.50-125.00  30.00  126
 84  \w     75.00 111.00   0.50    0.40    --  111.50-125.00  90.00   72
 85  \w     84.00 111.00   0.50    0.40    --  111.50-125.00 120.00   54
 86  \w     81.00 106.00   0.50    0.40    --  111.50 -94.00 150.00   50
 87  \w     47.00  73.00   0.50    0.40    --  111.50 -94.00 150.00   52
 88  \w     79.00 106.00   0.50    0.40    --  111.50 -94.00   0.00   54
 89  \w     71.00 105.00   0.50    0.40    --  111.50 -94.00 -90.00   68
 90  \w     64.00 104.00   0.50    0.40    --  111.50 -94.00-120.00   80
 91  \w     73.00 101.00   0.50    0.40    --  111.50 -94.00-180.00   56
 92  \w     92.00 119.00   0.50    0.40    --  111.50 -88.00  76.55   54
 93  \w   -120.00 -30.00   0.50    0.10    --  -49.51 -77.00 150.00  180
 94  \w   -120.00 -30.00   0.50    0.10    --  -49.51 -77.00  90.00  180
 95  \w   -120.00 -30.00   0.50    0.10    --  -49.51 -77.00   0.00  180
 96  \w   -120.00 -35.00   0.50    0.10    --  -49.51 -65.00 -72.00  170
 97  \w    -97.00 -70.00   0.50    0.40    --  -90.00 -77.00-150.00   54
 98  \w    -97.00 -70.00   0.50    0.40    --  -90.00 -77.00-180.00   54
 99  \w    -97.00 -70.00   0.50    0.40    --  -90.00 -77.00 -30.00   54
        100  \w   -159.00-127.00   0.50    0.40    --  -90.00 -77.00 -30.00   64
        101  \w   -109.00 -71.00   0.50    0.40    --  -90.00 -77.00  60.00   76
        102  \w   -122.00 -72.00   0.50    0.40    --  -90.00 -74.00  36.49  100
        103  \w   -157.00-130.00   0.50    0.40    --  -90.00 -75.00 106.87   54
        104  \w    -98.00 -70.00   0.50    0.40    --  -90.00 -77.00 150.00   56
        105  \w    -97.00 -70.00   0.50    0.40    --  -90.00 -77.00 120.00   54
        106  \w    -96.00 -71.00   0.50    0.40    --  -90.00 -75.00 106.87   50
        107  \w    -90.00 -60.00   0.50    0.10    --  -78.00 -72.00  61.36   60
        108  \w   -100.00 -72.00   0.50    0.40    --  -90.00 -73.00 -77.80   56
        109  \w    -91.00 -64.00   0.50    0.40    --  -82.00 -72.00 -60.36   54
        110  \w   -103.00 -74.00   0.50    0.40    --  -90.00 -72.00-115.23   58
        111  \w    -87.00 -60.00   0.50    0.10    --  -78.00 -72.00 -30.54   54
        112  \w   -100.00 -73.00   0.50    0.40    --  -90.00 -72.00   8.01   54
        113  \w    -85.00 -60.00   0.50    0.10    --  -78.00 -72.00  42.59   50
        114  \w   -100.00 -72.00   0.50    0.40    --  -90.00 -72.00 161.24   56
        115  \w    -91.00 -63.00   0.50    0.10    --  -78.00 -71.00 174.12   56
        116  \w    -90.00 -62.00   0.50    0.10    --  -78.00 -71.00 109.12   56
        117  \w    -98.00 -73.00   0.50    0.40    --  -90.00 -71.00  39.94   50
        118  \w   -160.00-105.00   0.50    0.40    --  -90.00 -72.00   8.01  110
        119  \w   -101.00 -73.00   0.50    0.40    --  -90.00 -70.00 -74.45   56
        120  \w    -92.00 -61.00   0.50    0.10    --  -78.00 -70.00-121.30   62
        121  \w    -98.00 -73.00   0.50    0.40    --  -90.00 -71.00-168.94   50
        122  \w   -157.00-129.00   0.50    0.40    --  -90.00 -71.00-168.94   56
        123  \w   -135.00-107.00   0.50    0.10    --  -78.00 -70.00-121.30   56
        124  \w   -100.00 -73.00   0.50    0.40    --  -90.00 -70.00-141.10   54
        125  \w   -102.00 -75.00   0.50    0.40    --  -90.00 -68.00 -95.43   54
        126  \w   -152.00-124.00   0.50    0.40    --  -82.00 -66.00-146.80   56
        127  \w   -113.00 -66.00   0.50    0.40    --  -82.00 -69.00 -22.26   94
        128  \w    -86.00 -58.00   0.50    0.10    --  -74.00 -70.00   6.03   56
        129  \w    -81.00 -53.00   0.50    0.10    --  -70.00 -70.00  83.89   56
        130  \w    -82.00 -55.00   0.50    0.10    --  -70.00 -65.00 173.38   54
        131  \w   -159.00 -75.00   0.50    0.40    --  -90.00 -66.00  81.32  168
        132  \w    -91.00 -64.00   0.50    0.10    --  -78.00 -63.00 120.84   54
        133  \w    -83.00 -55.00   0.50    0.10    --  -70.00 -65.00   7.42   56
        134  \w   -118.00 -77.00   0.50    0.40    --  -90.00 -62.00 -36.58   82
        135  \w   -161.00 -75.00   0.50    0.40    --  -90.00 -65.00 -72.00  172
        136  \w   -110.00 -77.00   0.50    0.40    --  -90.00 -61.00 -60.00   66
        137  \w    -95.00 -68.00   0.50    0.40    --  -82.00 -63.00 -65.74   54
        138  \w    -90.00 -56.00   0.50    0.10    --  -70.00 -62.00-102.10   68
        139  \w    -89.00 -64.00   0.50    0.10    --  -78.00 -62.00-107.76   50
        140  \w    -92.00 -67.00   0.50    0.40    --  -82.00 -66.00-146.80   50
        141  \w    -64.00  22.00   0.50    0.10    --  -49.51  65.00  62.00  172
        142  \w    -78.00 -18.00   0.50    0.40    --  -90.00  65.00  62.00  120
        143  \w    -43.00 -11.00   0.50    0.10    --   -2.00 122.00 113.10   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1200537
_diffrn_orient_matrix_UB_12      0.0715116
_diffrn_orient_matrix_UB_13      0.0655293
_diffrn_orient_matrix_UB_21      0.0841354
_diffrn_orient_matrix_UB_22      0.1291702
_diffrn_orient_matrix_UB_23      -0.0059436
_diffrn_orient_matrix_UB_31      -0.1116469
_diffrn_orient_matrix_UB_32      0.0975106
_diffrn_orient_matrix_UB_33      -0.0569905
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48200
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.5
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.889
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.43.95a (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            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+1.5481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0
_reflns_number_gt                5409
_reflns_number_total             5503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01348h2.cif
_cod_data_source_block           24MA093_AB-3-169
_cod_depositor_comments          'Adding full bibliography for 7719174.cif.'
_cod_database_code               7719174
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.663
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.85
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Rigid bond restraints
 F1A, F2A, F5A, F3A, F6A, F4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, F3, F5, F4, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        3. Uiso/Uaniso restraints and constraints
        C14A \\sim C14: within 2A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 2A
        O2A \\sim O2: within 2A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 2A
        Uanis(O3A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.01
        Uanis(F1A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
        \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
        Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F4A)
        \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
        of 0.01
        Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C14)
        \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
        4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(O2A)=1-FVAR(2)
 Sof(O2)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Sof(F3A)=Sof(F2A)=Sof(F5A)=Sof(F1A)=Sof(F6A)=Sof(F4A)=1-FVAR(3)
 Sof(F4)=Sof(F6)=Sof(F5)=Sof(F3)=Sof(F2)=Sof(F1)=FVAR(3)
        5.a Ternary CH refined with riding coordinates:
 C22(H22)
        5.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F)
        5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C3(H3), C5(H5), C21(H21), C9(H9), C17(H17), C18(H18),
 C4(H4), C11(H11)
        5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F)
;
_shelx_res_checksum              41544
_shelx_hkl_checksum              81647