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_1576676
_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 H90 Cl2 P2, 2(C4 H10 O)'
_chemical_formula_sum            'C80 H110 Cl2 O2 P2'
_chemical_formula_weight         1236.51
_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   mixed
_audit_creation_date             2025-10-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-04 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                   17.68289(7)
_cell_length_b                   17.68289(7)
_cell_length_c                   11.48603(9)
_cell_measurement_reflns_used    79630
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6070
_cell_measurement_theta_min      2.5050
_cell_volume                     3591.50(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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     26.00  85.00   0.50    0.26    --   60.11-125.00  90.00  118
  2  \w     29.00  87.00   0.50    0.26    --   60.11-125.00 -30.00  116
  3  \w     20.00  45.00   0.50    0.26    --   60.11 -95.00 150.00   50
  4  \w     26.00  68.00   0.50    0.26    --   60.11 -95.00  30.00   84
  5  \w     11.00  37.00   0.50    0.26    --   60.11 -30.00-150.00   52
  6  \w     66.00 110.00   0.50    0.26    --   60.11  30.00-180.00   88
  7  \w     11.00  36.00   0.50    0.26    --   60.11 -30.00-180.00   50
  8  \w     11.00  36.00   0.50    0.26    --   60.11 -30.00 -60.00   50
  9  \w     11.00  37.00   0.50    0.26    --   60.11 -30.00 -30.00   52
 10  \w     11.00  37.00   0.50    0.26    --   60.11 -30.00  30.00   52
 11  \w     11.00  37.00   0.50    0.26    --   60.11 -30.00 150.00   52
 12  \w     11.00  37.00   0.50    0.26    --   60.11 -30.00-120.00   52
 13  \w     35.00  61.00   0.50    0.26    --   73.66 -95.00-120.00   52
 14  \w     84.00 118.00   0.50    0.26    --   73.66  30.00 -30.00   68
 15  \w     40.00  66.00   0.50    0.26    --   73.66   0.00  90.00   52
 16  \w     86.00 113.00   0.50    0.26    --   73.66   0.00  90.00   54
 17  \w     36.00  84.00   0.50    0.26    --   73.66 -95.00  90.00   96
 18  \w     78.00 104.00   0.50    0.26    --   73.66  30.00-120.00   52
 19  \w     80.00 123.00   0.50    0.26    --   73.66  30.00 120.00   86
 20  \w     58.00  83.00   0.50    0.26    --   73.66 -95.00-150.00   50
 21  \w     43.00  84.00   0.50    0.26    --   73.66 -95.00 -60.00   82
 22  \w     33.00 103.00   0.50    0.26    --   73.66-125.00-150.00  140
 23  \w     86.00 111.00   0.50    0.26    --   78.00  55.00  -8.71   50
 24  \w     60.00  86.00   0.50    0.26    --   79.84-125.00-120.00   52
 25  \w     64.00  90.00   0.50    0.26    --   79.84 -95.00 -60.00   52
 26  \w     41.00  67.00   0.50    0.26    --   79.84 -95.00  90.00   52
 27  \w     55.00  85.00   0.50    0.26    --   79.84 -95.00 120.00   60
 28  \w     64.00 109.00   0.50    0.26    --   79.84-125.00   0.00   90
 29  \w     43.00  87.00   0.50    0.26    --   79.84 -95.00  60.00   88
 30  \w     76.00 108.00   0.50    0.26    --   79.84-125.00  90.00   64
 31  \w     55.00 101.00   0.50    0.26    --   79.84-125.00  30.00   92
 32  \w     44.00  77.00   0.50    0.26    --   79.84 -95.00 -30.00   66
 33  \w     84.00 109.00   0.50    0.26    --   79.84-125.00 -30.00   50
 34  \w     56.00  87.00   0.50    0.26    --   79.84 -95.00 -90.00   62
 35  \w     81.00 109.00   0.50    0.26    --   79.84-125.00 120.00   56
 36  \w     50.00  79.00   0.50    0.26    --   79.84 -95.00  30.00   58
 37  \w     41.00  67.00   0.50    0.26    --   79.84-125.00 -60.00   52
 38  \w     38.00  63.00   0.50    0.26    --   83.00 -56.00 134.17   50
 39  \w     39.00  69.00   0.50    0.26    --   83.00 -58.00-158.43   60
 40  \w     64.00 102.00   0.50    0.26    --   83.00  17.00 100.65   76
 41  \w     46.00  80.00   0.50    0.26    --   83.00 -78.00 135.23   68
 42  \w     43.00 103.00   0.50    0.26    --   83.00-110.00  33.00  120
 43  \w     50.00 128.00   0.50    0.26    --   83.00  14.00-129.88  156
 44  \w     92.00 129.00   0.50    0.26    --   83.00  49.00 112.68   74
 45  \w     59.00 116.00   0.50    0.26    --   83.00  21.00 -95.60  114
 46  \w     92.00 117.00   0.50    0.26    --   83.00  48.00   0.76   50
 47  \w     40.00  68.00   0.50    0.26    --   83.00 -57.00-103.86   56
 48  \w     95.00 128.00   0.50    0.26    --   83.00   9.00  31.11   66
 49  \w     51.00  91.00   0.50    0.26    --   83.00   9.00  31.11   80
 50  \w     98.00 124.00   0.50    0.26    --   83.00  50.00  22.50   52
 51  \w     53.00 100.00   0.50    0.26    --   83.00  20.00 147.12   94
 52  \w     40.00 106.00   0.50    0.26    --   83.00-119.00 -73.67  132
 53  \w    107.00 132.00   0.50    0.26    --   83.00  23.00  32.16   50
 54  \w     48.00  83.00   0.50    0.26    --   83.00-103.00-127.93   70
 55  \w     63.00 100.00   0.50    0.26    --   83.00  22.00 -29.22   74
 56  \w     67.00 102.00   0.50    0.26    --   83.00-108.00 113.68   70
 57  \w     46.00 119.00   0.50    0.26    --   83.00   2.00 142.28  146
 58  \w     39.00  64.00   0.50    0.26    --   83.00 -59.00 167.61   50
 59  \w    102.00 127.00   0.50    0.26    --   83.00   7.00 161.75   50
 60  \w     70.00  97.00   0.50    0.26    --   83.00  23.00  -1.71   54
 61  \w     42.00 103.00   0.50    0.26    --   83.00-113.00 156.49  122
 62  \w     65.00  93.00   0.50    0.26    --   83.00  23.00  32.16   56
 63  \w     52.00 109.00   0.50    0.26    --   83.00-120.00-146.10  114
 64  \w     92.00 117.00   0.50    0.26    --   83.00-132.00 -75.49   50
 65  \w    -47.00 -13.00   0.50    0.26    --   -3.00 -43.00 -20.17   68
 66  \w    -16.00  10.00   0.50    0.26    --   -3.00 -99.00 173.83   52
 67  \w    -38.00 -12.00   0.50    0.26    --   -3.00 -50.00-169.52   52
 68  \w    -28.00  -3.00   0.50    0.26    --   -3.00 -78.00 156.73   50
 69  \w    -18.00   8.00   0.50    0.26    --   -3.00 -97.00  86.58   52
 70  \w     -7.00  18.00   0.50    0.26    --    6.00 100.00-113.48   50
 71  \w      6.00  31.00   0.50    0.26    --   14.00  93.00  72.52   50
 72  \w     17.00  42.00   0.50    0.26    --   22.00  86.00 116.97   50
 73  \w     15.00  40.00   0.50    0.26    --   22.00  89.00-103.98   50
 74  \w     17.00  42.00   0.50    0.26    --   22.00  86.00  44.65   50
 75  \w     13.00  38.00   0.50    0.26    --   22.00  92.00 -31.42   50
 76  \w     13.00  38.00   0.50    0.26    --   22.00  92.00-170.83   50
 77  \w     31.00  56.00   0.50    0.26    --   30.00  77.00-156.12   50
 78  \w     32.00  57.00   0.50    0.26    --   30.00  76.00 152.61   50
 79  \w     31.00  56.00   0.50    0.26    --   30.00  77.00-101.95   50
 80  \w     35.00  60.00   0.50    0.26    --   34.00  77.00 -22.98   50
 81  \w     35.00  60.00   0.50    0.26    --   34.00  77.00  91.85   50
 82  \w     40.00  65.00   0.50    0.26    --   38.00  75.00-138.51   50
 83  \w     39.00  64.00   0.50    0.26    --   38.00  77.00 -68.24   50
 84  \w     39.00  64.00   0.50    0.26    --   38.00  77.00 -97.01   50
 85  \w     39.00  64.00   0.50    0.26    --   38.00  77.00   7.22   50
 86  \w     39.00  64.00   0.50    0.26    --   38.00  77.00  32.05   50
 87  \w     39.00  64.00   0.50    0.26    --   38.00  77.00 112.39   50
 88  \w     44.00  69.00   0.50    0.26    --   42.00  76.00-172.76   50
 89  \w     43.00  68.00   0.50    0.26    --   42.00  77.00  57.08   50
 90  \w     43.00  68.00   0.50    0.26    --   42.00  77.00  78.38   50
 91  \w     46.00  71.00   0.50    0.26    --   42.00  72.00  -8.06   50
 92  \w     47.00  72.00   0.50    0.26    --   46.00  77.00 108.92   50
 93  \w     48.00  73.00   0.50    0.26    --   46.00  75.00 131.87   50
 94  \w     47.00  72.00   0.50    0.26    --   46.00  77.00-124.52   50
 95  \w     48.00  73.00   0.50    0.26    --   46.00  76.00 -76.22   50
 96  \w     51.00  76.00   0.50    0.26    --   50.00  77.00  72.24   50
 97  \w     51.00  76.00   0.50    0.26    --   50.00  77.00 149.51   50
 98  \w     51.00  76.00   0.50    0.26    --   50.00  77.00-110.84   50
 99  \w     52.00  77.00   0.50    0.26    --   50.00  75.00-175.86   50
100  \w     52.00  77.00   0.50    0.26    --   50.00  76.00  14.79   50
101  \w     51.00  76.00   0.50    0.26    --   50.00  77.00  -6.51   50
102  \w     51.00  76.00   0.50    0.26    --   50.00  77.00 -16.25   50
103  \w     51.00  76.00   0.50    0.26    --   50.00  77.00 135.78   50
104  \w     51.00  76.00   0.50    0.26    --   50.00  77.00  49.11   50
105  \w     51.00  76.00   0.50    0.26    --   50.00  77.00 -49.37   50
106  \w     51.00  76.00   0.50    0.26    --   50.00  77.00-153.35   50
107  \w     55.00  80.00   0.50    0.26    --   54.00  77.00-105.57   50
108  \w     55.00  80.00   0.50    0.26    --   54.00  77.00  83.84   50
109  \w     58.00  83.00   0.50    0.26    --   54.00  72.00 -89.82   50
110  \w     55.00  80.00   0.50    0.26    --   54.00  77.00 -73.35   50
111  \w     61.00  86.00   0.50    0.26    --   58.00  73.00-177.15   50
112  \w     62.00  87.00   0.50    0.26    --   58.00  72.00 -61.69   50
113  \w     61.00  86.00   0.50    0.26    --   58.00  73.00 -40.11   50
114  \w     63.00  88.00   0.50    0.26    --   58.00  71.00 -85.30   50
115  \w     11.00  36.00   0.50    0.26    --   60.11 -30.00  90.00   50
116  \w     11.00  36.00   0.50    0.26    --   60.11 -30.00 -90.00   50
117  \w     11.00  37.00   0.50    0.26    --   60.11 -30.00  60.00   52
118  \w     67.00  92.00   0.50    0.26    --   62.00  71.00  38.99   50
119  \w     67.00  92.00   0.50    0.26    --   62.00  70.00  63.04   50
120  \w     68.00  95.00   0.50    0.26    --   62.00  70.00  31.00   54
121  \w     67.00  92.00   0.50    0.26    --   62.00  70.00 -54.53   50
122  \w     67.00  92.00   0.50    0.26    --   62.00  70.00-164.85   50
123  \w     67.00  92.00   0.50    0.26    --   62.00  70.00 132.88   50
124  \w     65.00  90.00   0.50    0.26    --   62.00  74.00  98.34   50
125  \w     67.00  92.00   0.50    0.26    --   62.00  70.00-147.40   50
126  \w     65.00  90.00   0.50    0.26    --   62.00  73.00  12.60   50
127  \w     69.00  94.00   0.50    0.26    --   66.00  73.00 111.19   50
128  \w     71.00 103.00   0.50    0.26    --   66.00  73.00  64.41   64
129  \w     69.00 101.00   0.50    0.26    --   66.00  74.00-129.75   64
130  \w     69.00  98.00   0.50    0.26    --   66.00  74.00 -79.66   58
131  \w     70.00  95.00   0.50    0.26    --   66.00  72.00-139.67   50
132  \w     69.00  94.00   0.50    0.26    --   66.00  73.00 148.31   50
133  \w     69.00  94.00   0.50    0.26    --   66.00  74.00 -20.08   50
134  \w     79.00 104.00   0.50    0.26    --   70.00  45.00  58.67   50
135  \w     60.00 113.00   0.50    0.26    --   73.66   0.00 -60.00  106
136  \w     88.00 113.00   0.50    0.26    --   73.66   0.00  60.00   50
137  \w     45.00  71.00   0.50    0.26    --   73.66   0.00  60.00   52
138  \w     84.00 115.00   0.50    0.26    --   74.00  46.00-168.82   62
139  \w     87.00 112.00   0.50    0.26    --   78.00  48.00 -65.85   50
140  \w     91.00 124.00   0.50    0.26    --   78.00  42.00-144.86   66
141  \w     36.00  62.00   0.50    0.26    --   79.84-125.00  90.00   52
142  \w     84.00 128.00   0.50    0.26    --   79.84  30.00 -60.00   88
143  \w     81.00 125.00   0.50    0.26    --   79.84  30.00-180.00   88
144  \w     95.00 128.00   0.50    0.26    --   79.84  30.00 -90.00   66
145  \w     41.00  77.00   0.50    0.26    --   79.84-125.00-150.00   72
146  \w     81.00 106.00   0.50    0.26    --   79.84  30.00  90.00   50
147  \w     36.00  62.00   0.50    0.26    --   79.84-125.00   0.00   52
148  \w     37.00  63.00   0.50    0.26    --   79.84-125.00 -90.00   52
149  \w     37.00  63.00   0.50    0.26    --   79.84-125.00 120.00   52
150  \w     37.00  63.00   0.50    0.26    --   79.84-125.00 -30.00   52
151  \w     36.00  61.00   0.50    0.26    --   79.84-125.00-120.00   50
152  \w     44.00  70.00   0.50    0.26    --   79.84-125.00  60.00   52
153  \w     43.00  69.00   0.50    0.26    --   79.84-125.00  30.00   52
154  \w     84.00 109.00   0.50    0.26    --   79.84-125.00-180.00   50
155  \w     37.00  62.00   0.50    0.26    --   79.84-125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0634556000
_diffrn_orient_matrix_UB_12      0.0414308000
_diffrn_orient_matrix_UB_13      0.0662936000
_diffrn_orient_matrix_UB_21      -0.0303832000
_diffrn_orient_matrix_UB_22      0.0317823000
_diffrn_orient_matrix_UB_23      -0.1158484000
_diffrn_orient_matrix_UB_31      -0.0514681000
_diffrn_orient_matrix_UB_32      -0.0696680000
_diffrn_orient_matrix_UB_33      -0.0133085000
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            142958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.009
_diffrn_reflns_theta_min         3.535
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (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_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     656
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0918P)^2^+0.5006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3648
_reflns_number_total             3922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00723f3.cif
_cod_data_source_block           Compound_7
_cod_depositor_comments
'Adding full bibliography for 1576673--1576682.cif.'
_cod_original_cell_volume        3591.51(4)
_cod_database_code               1576676
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C76 H100 P2 Cl2 O1'
_cell_oxdiff_angle_alpha         89.9600(8)
_cell_oxdiff_angle_beta          89.9907(8)
_cell_oxdiff_angle_gamma         89.9321(8)
_cell_oxdiff_length_a            17.67296(17)
_cell_oxdiff_length_b            17.69447(17)
_cell_oxdiff_length_c            11.48497(12)
_cell_oxdiff_measurement_reflns_used 79630
_cell_oxdiff_volume              3591.51(6)
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.98(5)
 0.02(5)
2. 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
3. Restrained distances
 P1B-H1B = P1A-H1A
 1.42 with sigma of 0.02
 C4-H1B
 2.65 with sigma of 0.02
 C4-H1A
 2.65 with sigma of 0.02
 H1A-P2A
 2.95 with sigma of 0.02
 H1B-P2B
 2.95 with sigma of 0.02
 P2A-Cl4A \\sim P2B-Cl4B
 with sigma of 0.02
 P1A-Cl4A \\sim P1B-Cl4B
 with sigma of 0.04
 Cl3A-P1A \\sim Cl4A-P1A
 with sigma of 0.02
 P1A-C4 \\sim P1B-C4
 with sigma of 0.02
 C32A-O30A \\sim O30A-C34A
 with sigma of 0.04
 Cl3B-P1B \\sim Cl4B-P1B
 with sigma of 0.02
 P1A-P2A \\sim P1B-P2B
 with sigma of 0.02
 P1A-Cl3A \\sim P1B-Cl3B
 with sigma of 0.04
 Cl3A-Cl4A \\sim Cl3B-Cl4B
 with sigma of 0.04
 C32A-C32B \\sim C31A-O30A \\sim O30B-C31B \\sim C33A-C34A \\sim C33B-C34B
 with sigma of 0.02
 P2A-Cl3A \\sim P2B-Cl3B
 with sigma of 0.02
 C22-C23 \\sim C22-C24
 with sigma of 0.02
 C4-P2A \\sim C4-P2B
 with sigma of 0.04
 P2A-C4 \\sim P2B-C4
 with sigma of 0.02
 C32B-C31B \\sim C33B-C34B
 with sigma of 0.02
 O30B-C31B \\sim O30B-C33B
 with sigma of 0.02
 C32B-O30B \\sim O30B-C34B
 with sigma of 0.04
 O30A-C31A \\sim O30A-C33A
 with sigma of 0.02
 P1B-H1B \\sim P1B-H1A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C12 \\sim C22 \\sim C7 \\sim C14 \\sim C8 \\sim C17 \\sim C6 \\sim C15 \\sim C9
\\sim C11 \\sim P1A \\sim C10 \\sim C13 \\sim C16 \\sim C20 \\sim C25 \\sim C4
\\sim C5 \\sim C21 \\sim C19 \\sim C18 \\sim P2A \\sim Cl3A \\sim C23 \\sim C26
\\sim P2B \\sim P1B \\sim Cl4A \\sim C24 \\sim Cl3B \\sim Cl4B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.02 within 2A
P1B \\sim P1A \\sim P2B \\sim Cl3B \\sim Cl3A \\sim P2A \\sim Cl4B \\sim Cl4A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.04 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C12, C22, C7, C14, C8, C17, C6, C15, C9, C11, P1A, C10, C13, C16, C20, C25,
 C4, C5, C21, C19, C18, P2A, Cl3A, C23, C26, P2B, P1B, Cl4A, C24, Cl3B, Cl4B
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 P1B, P1A, P2B, Cl3B, Cl3A, P2A, Cl4B, Cl4A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O30A, C32A, C31A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, C32B, C31A, O30A, O30B, C31B, C33A, C34A, C33B, C34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O30B, C32B, C31B, C33B, C34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P2B)=Sof(Cl3B)=Sof(Cl4B)=Sof(P1B)=Sof(H1B)=0.25*(1-FVAR(2))
 Sof(P1A)=Sof(P2A)=Sof(Cl3A)=Sof(Cl4A)=Sof(H1A)=0.25*FVAR(2)
 Sof(O30B)=Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31B)=Sof(H31A)=
 Sof(H31B)=Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=0.5*(1-FVAR(3))
 Sof(O30A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=0.5*FVAR(3)
 Fixed Sof: H21A(0.5) H21B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C21(H21A,H21B), C31B(H31A,H31B), C33B(H33A,
 H33B), C31A(H31C,H31D), C33A(H33C,H33D)
7.b Me refined with riding coordinates:
 C32A(H32D,H32E,H32F), C34A(H34D,H34E,H34F)
7.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C26(H26)
7.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32B(H32A,H32B,H32C),
 C34B(H34A,H34B,H34C)
;
_shelx_res_checksum              2646
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.431
_oxdiff_exptl_absorpt_empirical_full_min 0.490