Ring Expansion vs. Addition – Reactivity of a cyclo-P4 Complex Towards Pnictogenium Cations
Riesinger, Christoph; Erhard, Alexander; Scheer, Manfred; Chemical Communications  (2023) –; doi:10.1039/D3CC03369D

data_7131940
_publ_section_title
;
 Ring Expansion vs. Addition -- Reactivity of a cyclo-P4 Complex Towards
 Pnictogenium Cations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03369D
_journal_year                    2023
_chemical_formula_moiety         'C41 H64 O3 P9 Ta2, Al C16 F36 O4'
_chemical_formula_sum            'C57 H64 Al F36 O7 P9 Ta2'
_chemical_formula_weight         2212.69
_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             2023-03-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.5307(4)
_cell_angle_beta                 99.2052(4)
_cell_angle_gamma                91.6604(4)
_cell_formula_units_Z            2
_cell_length_a                   15.59941(8)
_cell_length_b                   16.56789(7)
_cell_length_c                   16.90000(7)
_cell_measurement_reflns_used    122681
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.6810
_cell_measurement_theta_min      2.8560
_cell_volume                     3962.90(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (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      123.01(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 0.996
_diffrn_measured_fraction_theta_max 0.965
_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     12.00  37.00   0.50    0.10    --   18.00  92.00 137.18   50
  2  \w    -98.00 -53.00   0.50    0.10    --  -63.81   0.00 120.00   90
  3  \w    -96.00 -71.00   0.50    0.10    --  -63.81   0.00 -30.00   50
  4  \w    -51.00 -26.00   0.50    0.10    --  -63.81   0.00 -30.00   50
  5  \w      2.00  27.00   0.50    0.10    --   10.00  95.00-139.34   50
  6  \w     16.00  41.00   0.50    0.10    --   18.00  86.00-114.89   50
  7  \w     17.00  42.00   0.50    0.10    --   22.00  90.00 -74.19   50
  8  \w     13.00  38.00   0.50    0.10    --   18.00  90.00  21.55   50
  9  \w     17.00  42.00   0.50    0.10    --   22.00  90.00  76.33   50
 10  \w    -15.00  10.00   0.50    0.10    --   -2.00 102.00  66.44   50
 11  \w    -49.00 -23.00   0.50    0.10    --  -10.00 144.00 116.50   52
 12  \w    -68.00 -43.00   0.50    0.10    --  -78.02 137.00 139.44   50
 13  \w   -113.00 -86.00   0.50    0.10    --  -78.02 137.00 139.44   54
 14  \w    -65.00 -40.00   0.50    0.10    --  -78.02 137.00  58.36   50
 15  \w   -112.00 -39.00   0.50    0.10    --  -78.02 135.00  86.31  146
 16  \w   -113.00 -87.00   0.50    0.10    --  -78.02 137.00  58.36   52
 17  \w   -117.00 -37.00   0.50    0.10    --  -78.02 143.00   9.90  160
 18  \w   -112.00 -42.00   0.50    0.10    --  -78.02 135.00 -44.31  140
 19  \w   -107.00 -82.00   0.50    0.10    --  -78.02 127.00 -72.96   50
 20  \w    -62.00 -37.00   0.50    0.10    --  -78.02 127.00  41.26   50
 21  \w    -71.00 -25.00   0.50    0.10    --  -63.81 125.00   0.00   92
 22  \w    -56.00 -31.00   0.50    0.10    --  -73.38 125.00 -30.00   50
 23  \w    -67.00 -38.00   0.50    0.10    --  -78.02 127.00 -72.96   58
 24  \w   -120.00 -50.00   0.50    0.10    --  -78.02 148.00-164.07  140
 25  \w    -47.00 -22.00   0.50    0.10    --  -10.00 142.00-125.44   50
 26  \w   -100.00 -75.00   0.50    0.10    --  -73.38 125.00 -30.00   50
 27  \w    -83.00 -36.00   0.50    0.10    --  -76.77 125.00-180.00   94
 28  \w   -100.00 -42.00   0.50    0.10    --  -73.38 125.00   0.00  116
 29  \w   -100.00 -41.00   0.50    0.10    --  -73.38 125.00  60.00  118
 30  \w    -73.00 -30.00   0.50    0.10    --  -63.81 125.00 120.00   86
 31  \w   -100.00 -56.00   0.50    0.10    --  -73.38 125.00 150.00   88
 32  \w    -65.00 -30.00   0.50    0.10    --  -63.81 125.00-120.00   70
 33  \w     29.00  54.00   0.50    0.10    --   26.00  77.00-113.47   50
 34  \w     37.00  62.00   0.50    0.10    --   34.00  77.00 -71.73   50
 35  \w     37.00  62.00   0.50    0.10    --   34.00  77.00  90.51   50
 36  \w     33.00  58.00   0.50    0.10    --   30.00  77.00 152.43   50
 37  \w     41.00  66.00   0.50    0.10    --   38.00  77.00 170.44   50
 38  \w     41.00  66.00   0.50    0.10    --   38.00  77.00 139.57   50
 39  \w     53.00  78.00   0.50    0.10    --   50.00  77.00  25.91   50
 40  \w     42.00  67.00   0.50    0.10    --   38.00  76.00  61.39   50
 41  \w     34.00  59.00   0.50    0.10    --   30.00  76.00  32.26   50
 42  \w     38.00  63.00   0.50    0.10    --   34.00  76.00   5.93   50
 43  \w     38.00  63.00   0.50    0.10    --   34.00  76.00 -25.96   50
 44  \w     34.00  59.00   0.50    0.10    --   30.00  76.00 -10.83   50
 45  \w     50.00  75.00   0.50    0.10    --   46.00  76.00 -41.54   50
 46  \w     38.00  63.00   0.50    0.10    --   34.00  76.00 -54.35   50
 47  \w     43.00  68.00   0.50    0.10    --   38.00  75.00 -70.26   50
 48  \w     38.00  63.00   0.50    0.10    --   34.00  76.00-101.66   50
 49  \w     43.00  68.00   0.50    0.10    --   38.00  75.00-135.55   50
 50  \w     39.00  64.00   0.50    0.10    --   34.00  75.00-143.42   50
 51  \w     35.00  60.00   0.50    0.10    --   30.00  75.00-154.15   50
 52  \w     27.00  52.00   0.50    0.10    --   22.00  75.00-143.46   50
 53  \w     43.00  68.00   0.50    0.10    --   38.00  74.00   9.95   50
 54  \w     52.00  77.00   0.50    0.10    --   46.00  72.00 -67.11   50
 55  \w     52.00  77.00   0.50    0.10    --   46.00  72.00   2.50   50
 56  \w     47.00  72.00   0.50    0.10    --   42.00  74.00  93.37   50
 57  \w     39.00  64.00   0.50    0.10    --   34.00  75.00 120.67   50
 58  \w     35.00  60.00   0.50    0.10    --   30.00  74.00 177.64   50
 59  \w     52.00  77.00   0.50    0.10    --   46.00  72.00 172.89   50
 60  \w     48.00  73.00   0.50    0.10    --   42.00  72.00 125.88   50
 61  \w     52.00  77.00   0.50    0.10    --   46.00  72.00  25.60   50
 62  \w     54.00  79.00   0.50    0.10    --   46.00  68.00 109.45   50
 63  \w     53.00  78.00   0.50    0.10    --   46.00  70.00 -11.69   50
 64  \w     53.00  78.00   0.50    0.10    --   46.00  71.00 -77.68   50
 65  \w     52.00  77.00   0.50    0.10    --   46.00  72.00-164.00   50
 66  \w     50.00  75.00   0.50    0.10    --   42.00  69.00-105.41   50
 67  \w     54.00  79.00   0.50    0.10    --   46.00  68.00  99.22   50
 68  \w     54.00  79.00   0.50    0.10    --   46.00  68.00 129.24   50
 69  \w     73.00 102.00   0.50    0.10    --   70.00  77.00  81.01   58
 70  \w     76.00 107.00   0.50    0.10    --   70.00  74.00 174.78   62
 71  \w     68.00  93.00   0.50    0.10    --   62.00  73.00  66.04   50
 72  \w     68.00  93.00   0.50    0.10    --   62.00  73.00  24.17   50
 73  \w     76.00 101.00   0.50    0.10    --   70.00  73.00-116.89   50
 74  \w     76.00 106.00   0.50    0.10    --   70.00  75.00-144.96   60
 75  \w     60.00  85.00   0.50    0.10    --   54.00  72.00-144.96   50
 76  \w     60.00  85.00   0.50    0.10    --   54.00  72.00-166.21   50
 77  \w     60.00  85.00   0.50    0.10    --   54.00  72.00-119.71   50
 78  \w     68.00  93.00   0.50    0.10    --   62.00  72.00 -48.34   50
 79  \w     64.00  89.00   0.50    0.10    --   58.00  72.00  45.80   50
 80  \w     64.00  89.00   0.50    0.10    --   58.00  72.00 -91.28   50
 81  \w     68.00  93.00   0.50    0.10    --   62.00  72.00  73.10   50
 82  \w     65.00  90.00   0.50    0.10    --   58.00  71.00  90.69   50
 83  \w     68.00  93.00   0.50    0.10    --   62.00  72.00 125.14   50
 84  \w     69.00  94.00   0.50    0.10    --   62.00  71.00 147.40   50
 85  \w     64.00  89.00   0.50    0.10    --   58.00  72.00 173.51   50
 86  \w     69.00  94.00   0.50    0.10    --   62.00  71.00 112.13   50
 87  \w     69.00  94.00   0.50    0.10    --   62.00  71.00  47.81   50
 88  \w     69.00  94.00   0.50    0.10    --   62.00  71.00  -4.39   50
 89  \w     65.00  90.00   0.50    0.10    --   58.00  70.00 -26.20   50
 90  \w     65.00  90.00   0.50    0.10    --   58.00  71.00 -63.15   50
 91  \w     61.00  86.00   0.50    0.10    --   54.00  71.00-107.08   50
 92  \w     65.00  90.00   0.50    0.10    --   58.00  70.00-136.45   50
 93  \w     61.00  86.00   0.50    0.10    --   54.00  70.00-134.45   50
 94  \w     65.00  90.00   0.50    0.10    --   58.00  70.00 -57.09   50
 95  \w     73.00  98.00   0.50    0.10    --   66.00  70.00  78.97   50
 96  \w     61.00  86.00   0.50    0.10    --   54.00  70.00 142.13   50
 97  \w     69.00  94.00   0.50    0.10    --   62.00  70.00 179.81   50
 98  \w     65.00  90.00   0.50    0.10    --   58.00  70.00 166.34   50
 99  \w     69.00  96.00   0.50    0.10    --   62.00  70.00 103.92   54
100  \w     69.00  94.00   0.50    0.10    --   62.00  70.00 -15.64   50
101  \w     37.00  99.00   0.50    0.10    --   62.92   0.00  60.00  124
102  \w     28.00  98.00   0.50    0.10    --   62.92   0.00   0.00  140
103  \w     43.00 106.00   0.50    0.10    --   62.92  15.00 -60.00  126
104  \w     38.00 110.00   0.50    0.10    --   72.89   0.00-120.00  144
105  \w     28.00  95.00   0.50    0.10    --   62.92   0.00-150.00  134
106  \w     29.00  83.00   0.50    0.10    --   62.92-125.00 -90.00  108
107  \w     44.00  72.00   0.50    0.10    --   75.66-125.00-150.00   56
108  \w     65.00  99.00   0.50    0.10    --   72.89-125.00 -30.00   68
109  \w     36.00  62.00   0.50    0.10    --   72.89-125.00 -30.00   52
110  \w     29.00  71.00   0.50    0.10    --   62.92 -95.00 -30.00   84
111  \w     36.00  79.00   0.50    0.10    --   72.89 -95.00 -30.00   86
112  \w     26.00  63.00   0.50    0.10    --   62.92 -95.00 120.00   74
113  \w   -112.00 -79.00   0.50    0.10    --  -78.00 -80.00-147.48   66
114  \w   -102.00 -76.00   0.50    0.10    --  -70.00 -75.00 -96.73   52
115  \w   -101.00 -75.00   0.50    0.10    --  -70.00 -75.00-127.27   52
116  \w   -101.00 -75.00   0.50    0.10    --  -70.00 -74.00 -89.67   52
117  \w   -106.00 -78.00   0.50    0.10    --  -74.00 -75.00 -34.51   56
118  \w   -100.00 -75.00   0.50    0.10    --  -70.00 -74.00 -74.33   50
119  \w    -96.00 -70.00   0.50    0.10    --  -66.00 -75.00  29.87   52
120  \w   -101.00 -75.00   0.50    0.10    --  -70.00 -74.00   7.50   52
121  \w   -105.00 -79.00   0.50    0.10    --  -74.00 -74.00  29.03   52
122  \w   -106.00 -75.00   0.50    0.10    --  -70.00 -74.00  69.20   62
123  \w   -102.00 -74.00   0.50    0.10    --  -70.00 -75.00 122.21   56
124  \w   -102.00 -74.00   0.50    0.10    --  -70.00 -75.00 147.63   56
125  \w   -105.00 -75.00   0.50    0.10    --  -70.00 -73.00 163.15   60
126  \w   -102.00 -76.00   0.50    0.10    --  -70.00 -72.00 -29.00   52
127  \w   -109.00 -83.00   0.50    0.10    --  -74.00 -66.00 -20.43   52
128  \w   -113.00 -88.00   0.50    0.10    --  -78.02 -58.00 -16.61   50
129  \w   -106.00 -80.00   0.50    0.10    --  -70.00 -64.00 -65.89   52
130  \w   -102.00 -76.00   0.50    0.10    --  -70.00 -74.00-153.14   52
131  \w   -103.00 -77.00   0.50    0.10    --  -70.00 -73.00-168.79   52
132  \w   -121.00 -96.00   0.50    0.10    --  -78.02 -54.00-111.38   50
133  \w   -106.00 -76.00   0.50    0.10    --  -70.00 -73.00 -81.93   60
134  \w   -105.00 -66.00   0.50    0.10    --  -63.81 -15.00   0.00   78
135  \w    -61.00 -34.00   0.50    0.10    --  -63.81 -15.00   0.00   54
136  \w    -66.00 -41.00   0.50    0.10    --  -38.00 -77.00  36.03   50
137  \w   -115.00 -86.00   0.50    0.10    --  -76.77-125.00   0.00   58
138  \w   -116.00 -81.00   0.50    0.10    --  -76.77-125.00  90.00   70
139  \w   -107.00 -79.00   0.50    0.10    --  -76.77-125.00 150.00   56
140  \w   -118.00 -85.00   0.50    0.10    --  -76.77-125.00  60.00   66
141  \w    -82.00 -57.00   0.50    0.10    --  -50.00 -71.00  40.33   50
142  \w    -82.00 -57.00   0.50    0.10    --  -50.00 -70.00 -78.75   50
143  \w   -118.00 -82.00   0.50    0.10    --  -76.77-125.00-180.00   72
144  \w   -117.00 -91.00   0.50    0.10    --  -76.77-125.00-150.00   52
145  \w   -116.00 -88.00   0.50    0.10    --  -76.77-125.00 -90.00   56
146  \w   -115.00 -87.00   0.50    0.10    --  -76.77-125.00 -30.00   56
147  \w   -116.00 -87.00   0.50    0.10    --  -76.77-125.00  30.00   58
148  \w   -118.00 -90.00   0.50    0.10    --  -76.77-125.00 120.00   56
;
_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      -0.0686248000
_diffrn_orient_matrix_UB_12      0.0664966000
_diffrn_orient_matrix_UB_13      0.0202006000
_diffrn_orient_matrix_UB_21      0.0038246000
_diffrn_orient_matrix_UB_22      0.0120260000
_diffrn_orient_matrix_UB_23      -0.0853968000
_diffrn_orient_matrix_UB_31      -0.0733779000
_diffrn_orient_matrix_UB_32      -0.0752863000
_diffrn_orient_matrix_UB_33      -0.0488398000
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            148006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.063
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.043
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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 intense orange'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         15538
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+6.5433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15487
_reflns_number_total             15538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03369d2.cif
_cod_data_source_block           exp_3000
_cod_original_cell_volume        3962.89(3)
_cod_database_code               7131940
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C57H64O7F36AlP9Ta2
_shelx_estimated_absorpt_t_max   0.421
_shelx_estimated_absorpt_t_min   0.171
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
F38 \\sim F42 \\sim F44 \\sim F48 \\sim F50 \\sim F27 \\sim F7 \\sim F15 \\sim
F33 \\sim C60 \\sim C41 \\sim C23 \\sim C13 \\sim F45 \\sim F23 \\sim F47 \\sim
F3 \\sim F49 \\sim F25 \\sim F51 \\sim F13 \\sim F53 \\sim C15 \\sim C61 \\sim
C31: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
F40 \\sim F46 \\sim F52 \\sim F54 \\sim F29 \\sim F31 \\sim F2 \\sim F17 \\sim
F35 \\sim C63 \\sim C3 \\sim C51 \\sim C27 \\sim F9 \\sim F37 \\sim F19 \\sim
F39 \\sim F5 \\sim F41 \\sim F21 \\sim F43 \\sim F11 \\sim C57 \\sim C29 \\sim
C59 \\sim O3 \\sim O7: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
2. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(F11)=Sof(C57)=Sof(C29)=Sof(C59)=Sof(O7)=1-FVAR(1)
 Sof(O3)=Sof(F40)=Sof(F46)=Sof(F52)=Sof(F54)=Sof(F29)=Sof(F31)=Sof(F2)=
 Sof(F17)=Sof(F35)=Sof(C3)=Sof(C51)=Sof(C27)=FVAR(1)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=
 Sof(F53)=Sof(C15)=Sof(C61)=Sof(C31)=1-FVAR(2)
 Sof(F38)=Sof(F42)=Sof(F44)=Sof(F48)=Sof(F50)=Sof(F27)=Sof(F7)=Sof(F15)=
 Sof(F33)=Sof(C41)=Sof(C23)=Sof(C13)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C33(H33A,H33B), C37(H37A,H37B), C5(H5A,H5B), C43(H43A,H43B),
 C11(H11A,H11B), C45(H45A,H45B), C49(H49A,H49B), C25(H25A,H25B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C18(H18), C26(H26), C28(H28), C42(H42)
3.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C62(H62A,H62B,
 H62C), C2(H2A,H2B,H2C), C35(H35A,H35B,H35C), C19(H19A,H19B,H19C), C39(H39A,
 H39B,H39C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C),
 C7(H7A,H7B,H7C)
;
_shelx_res_checksum              97941
_shelx_hkl_checksum              89261
_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 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.721