Isolation of arylhalodiphosphenes: periodic trends in R–PP–X bonding (X = Cl, Br, I)
Wenger, John S.; Gaschik, Nina; Rowe, William J.; Crumpton, Agamemnon E.; van IJzendoorn, Bono; Mehta, Meera; Chemical Science  (2026) –; doi:10.1039/D6SC00723F

data_1576679
_publ_section_title
;
 Isolation of arylhalodiphosphenes: periodic trends in R-P[double bond,
 length as m-dash]P-X bonding (X = Cl, Br, I).
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              7475
_journal_page_last               7485
_journal_paper_doi               10.1039/d6sc00723f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C72 H89 Cl P2, 2(C4 H10 O)'
_chemical_formula_sum            'C80 H109 Cl O2 P2'
_chemical_formula_weight         1200.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.64558(10)
_cell_length_b                   17.64558(10)
_cell_length_c                   11.44934(11)
_cell_measurement_reflns_used    92704
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7900
_cell_measurement_theta_min      3.5130
_cell_volume                     3564.94(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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     11.00  36.00   0.50    0.33    --   60.11 -30.00 150.00   50
  2  \w     71.00 110.00   0.50    0.33    --   60.11  30.00-180.00   78
  3  \w     67.00  99.00   0.50    0.33    --   60.11  30.00 120.00   64
  4  \w     11.00  36.00   0.50    0.33    --   60.11 -30.00 -30.00   50
  5  \w     22.00  69.00   0.50    0.33    --   60.11 -95.00  90.00   94
  6  \w     63.00 108.00   0.50    0.33    --   60.11  30.00 -90.00   90
  7  \w     11.00  36.00   0.50    0.33    --   60.11 -30.00-150.00   50
  8  \w     21.00  56.00   0.50    0.33    --   60.11 -95.00 -60.00   70
  9  \w     11.00  36.00   0.50    0.33    --   60.11 -30.00 -60.00   50
 10  \w     74.00 103.00   0.50    0.33    --   73.66-125.00  90.00   58
 11  \w     78.00 110.00   0.50    0.33    --   73.66  30.00-120.00   64
 12  \w     52.00 101.00   0.50    0.33    --   73.66-125.00 -60.00   98
 13  \w     36.00  69.00   0.50    0.33    --   73.66   0.00 -90.00   66
 14  \w     37.00  73.00   0.50    0.33    --   73.66 -95.00   0.00   72
 15  \w     40.00 110.00   0.50    0.33    --   73.66  15.00   0.00  140
 16  \w     73.00 108.00   0.50    0.33    --   73.66   0.00 -90.00   70
 17  \w     30.00  70.00   0.50    0.33    --   73.66-125.00  90.00   80
 18  \w     41.00  80.00   0.50    0.33    --   73.66 -95.00-180.00   78
 19  \w     40.00  84.00   0.50    0.33    --   73.66 -95.00 150.00   88
 20  \w     34.00  61.00   0.50    0.33    --   73.66 -95.00 -30.00   54
 21  \w     59.00  85.00   0.50    0.33    --   79.84 -95.00 -30.00   52
 22  \w     81.00 107.00   0.50    0.33    --   79.84-125.00-150.00   52
 23  \w     84.00 109.00   0.50    0.33    --   79.84-125.00-180.00   50
 24  \w     36.00  64.00   0.50    0.33    --   79.84-125.00-180.00   56
 25  \w     61.00 109.00   0.50    0.33    --   79.84-125.00   0.00   96
 26  \w     42.00  90.00   0.50    0.33    --   79.84 -95.00-150.00   96
 27  \w     39.00  84.00   0.50    0.33    --   79.84-125.00 150.00   90
 28  \w     95.00 121.00   0.50    0.33    --   79.84  30.00 120.00   52
 29  \w     48.00  88.00   0.50    0.33    --   79.84 -95.00-180.00   80
 30  \w     55.00  81.00   0.50    0.33    --   79.84-125.00  60.00   52
 31  \w     49.00  76.00   0.50    0.33    --   79.84 -95.00 -60.00   54
 32  \w     83.00 128.00   0.50    0.33    --   79.84  30.00 -90.00   90
 33  \w     48.00 102.00   0.50    0.33    --   82.00-111.00 -62.80  108
 34  \w     48.00 124.00   0.50    0.33    --   83.00   5.00  90.55  152
 35  \w     81.00 127.00   0.50    0.33    --   83.00  28.00 161.29   92
 36  \w     85.00 111.00   0.50    0.33    --   83.00  23.00 -61.83   52
 37  \w     95.00 121.00   0.50    0.33    --   83.00  53.00 -92.26   52
 38  \w     55.00  83.00   0.50    0.33    --   83.00  20.00  46.56   56
 39  \w     53.00  95.00   0.50    0.33    --   83.00  20.00-116.82   84
 40  \w     63.00 113.00   0.50    0.33    --   83.00  22.00 129.99  100
 41  \w     42.00  87.00   0.50    0.33    --   83.00-107.00  13.73   90
 42  \w     44.00 100.00   0.50    0.33    --   83.00-114.00 -80.63  112
 43  \w     44.00  87.00   0.50    0.33    --   83.00 -96.00 154.15   86
 44  \w     86.00 124.00   0.50    0.33    --   83.00   2.00-159.72   76
 45  \w     73.00 113.00   0.50    0.33    --   83.00  20.00 -90.68   80
 46  \w     58.00  92.00   0.50    0.33    --   83.00 -97.00 129.14   68
 47  \w     63.00 116.00   0.50    0.33    --   83.00-130.00 108.76  106
 48  \w     41.00  84.00   0.50    0.33    --   83.00-132.00  93.29   86
 49  \w     59.00 125.00   0.50    0.33    --   83.00  21.00  -3.37  132
 50  \w     54.00 108.00   0.50    0.33    --   83.00-118.00 114.07  108
 51  \w     45.00 113.00   0.50    0.33    --   83.00   1.00  -8.70  136
 52  \w     83.00 110.00   0.50    0.33    --   83.00-120.00  47.32   54
 53  \w     46.00  72.00   0.50    0.33    --   83.00-120.00  47.32   52
 54  \w     92.00 120.00   0.50    0.33    --   83.00  20.00  46.56   56
 55  \w     39.00  64.00   0.50    0.33    --   83.00 -59.00  91.94   50
 56  \w     51.00  92.00   0.50    0.33    --   83.00-128.00  74.44   82
 57  \w     90.00 116.00   0.50    0.33    --   83.00-130.00-104.09   52
 58  \w     41.00  84.00   0.50    0.33    --   83.00-130.00-104.09   86
 59  \w    -40.00 -14.00   0.50    0.33    --   -3.00 -45.00 148.11   52
 60  \w    -17.00   9.00   0.50    0.33    --   -3.00 -98.00 -69.36   52
 61  \w    -42.00 -12.00   0.50    0.33    --   -3.00 -56.00  65.18   60
 62  \w    -17.00   9.00   0.50    0.33    --   -3.00 -99.00 160.52   52
 63  \w     -2.00  24.00   0.50    0.33    --    6.00  96.00 -68.30   52
 64  \w      3.00  28.00   0.50    0.33    --   14.00  95.00 165.45   50
 65  \w     16.00  41.00   0.50    0.33    --   22.00  88.00 165.25   50
 66  \w     13.00  38.00   0.50    0.33    --   22.00  92.00  61.41   50
 67  \w     17.00  42.00   0.50    0.33    --   22.00  86.00-122.93   50
 68  \w     14.00  39.00   0.50    0.33    --   22.00  91.00 -58.32   50
 69  \w     17.00  42.00   0.50    0.33    --   22.00  87.00   6.11   50
 70  \w     32.00  57.00   0.50    0.33    --   30.00  76.00  85.26   50
 71  \w     35.00  60.00   0.50    0.33    --   34.00  77.00 163.22   50
 72  \w     35.00  60.00   0.50    0.33    --   34.00  77.00-163.72   50
 73  \w     35.00  60.00   0.50    0.33    --   34.00  77.00 104.68   50
 74  \w     35.00  60.00   0.50    0.33    --   34.00  77.00-116.68   50
 75  \w     35.00  60.00   0.50    0.33    --   34.00  77.00 -21.32   50
 76  \w     35.00  60.00   0.50    0.33    --   34.00  77.00  33.08   50
 77  \w     36.00  61.00   0.50    0.33    --   34.00  76.00  10.92   50
 78  \w     39.00  64.00   0.50    0.33    --   38.00  77.00 -63.57   50
 79  \w     40.00  65.00   0.50    0.33    --   38.00  76.00 -86.17   50
 80  \w     39.00  64.00   0.50    0.33    --   38.00  77.00-140.57   50
 81  \w     39.00  64.00   0.50    0.33    --   38.00  77.00  49.50   50
 82  \w     43.00  68.00   0.50    0.33    --   42.00  77.00 133.98   50
 83  \w     43.00  68.00   0.50    0.33    --   42.00  77.00-173.39   50
 84  \w     44.00  69.00   0.50    0.33    --   42.00  76.00  15.36   50
 85  \w     43.00  68.00   0.50    0.33    --   42.00  77.00 -56.49   50
 86  \w     43.00  68.00   0.50    0.33    --   42.00  77.00  73.74   50
 87  \w     47.00  72.00   0.50    0.33    --   46.00  77.00 -40.52   50
 88  \w     50.00  75.00   0.50    0.33    --   46.00  72.00  38.53   50
 89  \w     47.00  72.00   0.50    0.33    --   46.00  77.00  49.25   50
 90  \w     48.00  73.00   0.50    0.33    --   46.00  75.00 118.90   50
 91  \w     47.00  72.00   0.50    0.33    --   46.00  77.00 157.61   50
 92  \w     48.00  73.00   0.50    0.33    --   46.00  76.00 -99.86   50
 93  \w     51.00  76.00   0.50    0.33    --   50.00  77.00  93.77   50
 94  \w     51.00  76.00   0.50    0.33    --   50.00  77.00-161.81   50
 95  \w     51.00  76.00   0.50    0.33    --   50.00  77.00  55.36   50
 96  \w     52.00  77.00   0.50    0.33    --   50.00  76.00-123.51   50
 97  \w     51.00  76.00   0.50    0.33    --   50.00  77.00 -84.53   50
 98  \w     51.00  76.00   0.50    0.33    --   50.00  77.00 -23.18   50
 99  \w     52.00  77.00   0.50    0.33    --   50.00  76.00 170.47   50
100  \w     55.00  80.00   0.50    0.33    --   54.00  77.00   0.77   50
101  \w     55.00  80.00   0.50    0.33    --   54.00  77.00  71.75   50
102  \w     55.00  80.00   0.50    0.33    --   54.00  77.00-146.15   50
103  \w     55.00  80.00   0.50    0.33    --   54.00  77.00 122.15   50
104  \w     55.00  80.00   0.50    0.33    --   54.00  77.00 -80.84   50
105  \w     55.00  80.00   0.50    0.33    --   54.00  77.00 -11.41   50
106  \w     61.00  86.00   0.50    0.33    --   58.00  73.00 145.05   50
107  \w     62.00  87.00   0.50    0.33    --   58.00  72.00 100.20   50
108  \w     64.00  89.00   0.50    0.33    --   58.00  67.00 179.79   50
109  \w     63.00  88.00   0.50    0.33    --   58.00  70.00 -54.53   50
110  \w     11.00  36.00   0.50    0.33    --   60.11 -30.00 -90.00   50
111  \w     11.00  37.00   0.50    0.33    --   60.11 -30.00 120.00   52
112  \w     59.00  91.00   0.50    0.33    --   60.11   0.00 -30.00   64
113  \w     22.00  58.00   0.50    0.33    --   60.11-125.00 -90.00   72
114  \w     67.00  92.00   0.50    0.33    --   62.00  70.00  14.85   50
115  \w     66.00  91.00   0.50    0.33    --   62.00  72.00 -27.92   50
116  \w     67.00  92.00   0.50    0.33    --   62.00  70.00   5.09   50
117  \w     67.00  92.00   0.50    0.33    --   62.00  70.00-141.13   50
118  \w     67.00  92.00   0.50    0.33    --   62.00  70.00 -39.59   50
119  \w     67.00  92.00   0.50    0.33    --   62.00  70.00 132.68   50
120  \w     66.00  91.00   0.50    0.33    --   62.00  72.00 -78.70   50
121  \w     66.00  91.00   0.50    0.33    --   62.00  72.00-108.18   50
122  \w     69.00  94.00   0.50    0.33    --   66.00  73.00-127.50   50
123  \w     69.00 105.00   0.50    0.33    --   66.00  73.00  42.02   72
124  \w     70.00  95.00   0.50    0.33    --   66.00  72.00  24.76   50
125  \w     68.00  93.00   0.50    0.33    --   66.00  75.00 104.07   50
126  \w     70.00  95.00   0.50    0.33    --   66.00  72.00 -80.67   50
127  \w     69.00  94.00   0.50    0.33    --   66.00  73.00  82.63   50
128  \w     69.00  94.00   0.50    0.33    --   66.00  74.00-148.57   50
129  \w     69.00  94.00   0.50    0.33    --   66.00  74.00  51.68   50
130  \w     70.00  95.00   0.50    0.33    --   66.00  72.00 -43.22   50
131  \w     69.00  94.00   0.50    0.33    --   66.00  74.00-176.91   50
132  \w     68.00  93.00   0.50    0.33    --   66.00  75.00 172.89   50
133  \w     30.00  56.00   0.50    0.33    --   73.66-125.00 150.00   52
134  \w     47.00 107.00   0.50    0.33    --   73.66   0.00-180.00  120
135  \w     69.00 113.00   0.50    0.33    --   73.66   0.00  60.00   88
136  \w     35.00  66.00   0.50    0.33    --   73.66   0.00  60.00   62
137  \w     81.00 107.00   0.50    0.33    --   74.00  60.00 116.51   52
138  \w     88.00 118.00   0.50    0.33    --   78.00  54.00  50.59   60
139  \w     40.00  66.00   0.50    0.33    --   79.84-125.00 120.00   52
140  \w     81.00 106.00   0.50    0.33    --   79.84  30.00  30.00   50
141  \w     81.00 106.00   0.50    0.33    --   79.84  30.00 120.00   50
142  \w     41.00  67.00   0.50    0.33    --   79.84-125.00  60.00   52
143  \w     84.00 126.00   0.50    0.33    --   79.84  30.00  60.00   84
144  \w     81.00 106.00   0.50    0.33    --   79.84  30.00-180.00   50
145  \w     36.00  61.00   0.50    0.33    --   79.84-125.00 -60.00   50
146  \w     36.00  61.00   0.50    0.33    --   79.84-125.00-120.00   50
147  \w     42.00  68.00   0.50    0.33    --   79.84-125.00   0.00   52
148  \w     37.00  63.00   0.50    0.33    --   79.84-125.00-150.00   52
149  \w     36.00  62.00   0.50    0.33    --   79.84-125.00  30.00   52
150  \w     40.00  66.00   0.50    0.33    --   79.84-125.00 -90.00   52
151  \w     44.00 110.00   0.50    0.33    --   83.00   1.00 -72.34  132
152  \w     43.00 119.00   0.50    0.33    --   83.00  -1.00 172.16  152
153  \w     39.00  66.00   0.50    0.33    --   83.00 -57.00-100.47   54
154  \w     62.00 120.00   0.50    0.33    --   83.00  -2.00  46.08  116
155  \w     71.00  96.00   0.50    0.33    --   83.00  25.00 -99.40   50
156  \w     92.00 127.00   0.50    0.33    --   83.00  47.00-123.12   70
157  \w     87.00 112.00   0.50    0.33    --   83.00  32.00  34.11   50
158  \w     81.00 106.00   0.50    0.33    --   83.00-114.00-179.80   50
159  \w     43.00  69.00   0.50    0.33    --   83.00-114.00-179.80   52
160  \w     89.00 114.00   0.50    0.33    --   83.00-128.00 -38.90   50
161  \w     40.00  50.50   0.50    0.33    --   83.00-128.00 -38.90   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            77827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.542
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.84421
_exptl_absorpt_correction_T_min  0.84159
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.096
_exptl_crystal_size_rad          0.064
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0920P)^2^+0.6694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3580
_reflns_number_total             3802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00723f3.cif
_cod_data_source_block           compound_8
_cod_depositor_comments
'Adding full bibliography for 1576673--1576682.cif.'
_cod_original_cell_volume        3564.94(5)
_cod_database_code               1576679
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 O1A-C24B
 1.41 with sigma of 0.02
 P1A-P1C \\sim P1B-P2A
 with sigma of 0.01
 Cl1C-P1C \\sim P1C-Cl1A
 with sigma of 0.01
 C1-P1C \\sim C1-P1A
 with sigma of 0.01
 P1A-P2A \\sim P1C-P2C
 with sigma of 0.01
 Cl1C-P1C \\sim Cl1A-P1A
 with sigma of 0.01
 C1-P1B \\sim C1-P1A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P1B \\sim P1C \\sim P1A \\sim P2B \\sim Cl1B \\sim P2A \\sim P2C \\sim Cl1A
\\sim Cl1C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C27A \\sim C26A \\sim O1A \\sim C25A \\sim C24A \\sim C24B \\sim C25B \\sim O1B
\\sim C26B \\sim C27B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1B, P1C, P1A, P2B, Cl1B, P2A, P2C, Cl1A, Cl1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27A, C26A, O1A, C25A, C24A, C24B, C25B, O1B, C26B, C27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl1C)+Sof(P1C)+Sof(P2C)]+1*[Sof(Cl1A)+Sof(P1A)+Sof(P2A)]+1*[Sof(Cl1B)+
 Sof(P1B)+Sof(P2B)]=0.25 with esd of 0
 Sof(Cl1A)=Sof(P1A)=Sof(P2A)=FVAR(1)
 Sof(Cl1B)=Sof(P1B)=Sof(P2B)=FVAR(2)
 Sof(O1B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=0.5*(1-FVAR(4))
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(O1A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=0.5*FVAR(4)
 Sof(Cl1C)=Sof(P1C)=Sof(P2C)=FVAR(4)
 Fixed Sof: H4A(0.5) H4B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) H9C(0.5)
6.a Free rotating group:
 C25A(O1A,O1B,C24A,C24B,C25B,C26A,C26B,C27A,C27B)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C14(H14A,H14B), C15(H15A,H15B), C25A(H25A,H25B), C25B(H25C,H25D),
  C26A(H26A,H26B), C26B(H26C,H26D)
6.c Me refined with riding coordinates:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C27A(H27A,H27B,H27C), C27B(H27D,
 H27E,H27F)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C18(H18)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              32936
_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
- Detector area scaling
;