Amidines: a deeper look at the archetypal pro-ligand.
de Vere-Tucker, Matthew; Squire, Imogen; Tritto, Michelangelo; Anandkar, Rohil; Syeda, Tayyibah; Uthayan, Divia; Aguila, Gabrielle; Silva de Moraes, Lygia; Bakewell, Clare; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4977–4987; doi:10.1039/d6dt00276e

data_7720574
_publ_section_title
;
 Amidines: a deeper look at the archetypal pro-ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4977
_journal_page_last               4987
_journal_paper_doi               10.1039/d6dt00276e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C66 H90 Al2 N4, 3(C7 H8)'
_chemical_formula_sum            'C87 H114 Al2 N4'
_chemical_formula_weight         1269.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-30 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                72.394(2)
_cell_angle_beta                 64.263(3)
_cell_angle_gamma                75.267(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2254(3)
_cell_length_b                   13.2838(3)
_cell_length_c                   13.9435(4)
_cell_measurement_reflns_used    26853
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8030
_cell_measurement_theta_min      3.5060
_cell_volume                     1924.19(10)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.127a 64-bit (release 27-10-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 100'
_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    -30.00   0.00   0.50    0.10    --   24.00 125.00-127.08   60
  2  \w    -15.00  17.00   0.50    0.10    --   28.00 102.00  12.78   64
  3  \w    -55.00   3.00   0.50    0.10    --   -4.00 120.00 151.14  116
  4  \w    -43.00  27.00   0.50    0.10    --  -50.99  41.00  65.00  140
  5  \w    -43.00 -10.00   0.50    0.10    --  -87.86  41.00  65.00   66
  6  \w     16.00  42.00   0.50    0.10    --   48.00  81.00-159.34   52
  7  \w      6.00  32.00   0.50    0.10    --   40.00  87.00  -3.96   52
  8  \w     16.00  42.00   0.50    0.10    --   48.00  81.00  53.14   52
  9  \w     -2.00  24.00   0.50    0.10    --   36.00  94.00 142.14   52
 10  \w     21.00  52.00   0.50    0.10    --   52.00  79.00  92.71   62
 11  \w     25.00  52.00   0.50    0.10    --   56.00  79.00 142.12   54
 12  \w     25.00  52.00   0.50    0.10    --   56.00  79.00   6.22   54
 13  \w     22.00  52.00   0.50    0.10    --   52.00  78.00  17.23   60
 14  \w     22.00  52.00   0.50    0.10    --   52.00  78.00  -8.17   60
 15  \w     26.00  52.00   0.50    0.10    --   56.00  78.00 -32.78   52
 16  \w     26.00  52.00   0.50    0.10    --   56.00  78.00 -59.01   52
 17  \w     26.00  52.00   0.50    0.10    --   56.00  78.00 -84.75   52
 18  \w     25.00  52.00   0.50    0.10    --   56.00  79.00-128.06   54
 19  \w     26.00  52.00   0.50    0.10    --   56.00  77.00-175.91   52
 20  \w     26.00  52.00   0.50    0.10    --   56.00  78.00-152.33   52
 21  \w     26.00  52.00   0.50    0.10    --   56.00  77.00-104.63   52
 22  \w     91.00 118.00   0.50    0.10    --   95.64  77.00 -60.00   54
 23  \w    135.00 161.00   0.50    0.10    --   95.64  77.00   0.00   52
 24  \w     81.00 125.00   0.50    0.10    --   95.64  77.00   0.00   88
 25  \w     82.00 108.00   0.50    0.10    --   95.64  61.00   0.00   52
 26  \w    124.00 150.00   0.50    0.10    --   95.64  77.00  90.00   52
 27  \w     88.00 113.00   0.50    0.10    --   95.64  61.00  60.00   50
 28  \w     85.00 123.00   0.50    0.10    --   95.64  77.00  90.00   76
 29  \w    136.00 164.00   0.50    0.10    --   95.64  61.00 150.00   56
 30  \w     93.00 119.00   0.50    0.10    --   95.64  61.00 150.00   52
 31  \w     26.00  52.00   0.50    0.10    --   56.00  77.00 154.13   52
 32  \w     26.00  52.00   0.50    0.10    --   56.00  76.00 119.89   52
 33  \w     43.00 127.00   0.50    0.10    --   49.49  41.00  65.00  168
 34  \w    135.00 164.00   0.50    0.10    --   95.64  61.00   0.00   58
 35  \w     89.00 173.00   0.50    0.10    --   95.64  41.00  65.00  168
 36  \w     81.00 108.00   0.50    0.10    --   95.64  61.00 -60.00   54
 37  \w     95.00 121.00   0.50    0.10    --   95.64  61.00-120.00   52
 38  \w    150.00 175.00   0.50    0.10    --  101.75  15.00-177.17   50
 39  \w    139.00 177.00   0.50    0.10    --  101.75  15.00-140.66   76
 40  \w    122.00 161.00   0.50    0.10    --  101.75  15.00 -98.28   78
 41  \w     64.00 105.00   0.50    0.10    --  101.75  15.00-140.66   82
 42  \w     73.00 100.00   0.50    0.10    --  101.75  15.00-177.17   54
 43  \w     64.00 109.00   0.50    0.10    --  101.75  15.00 -98.28   90
 44  \w     47.00 115.00   0.50    0.10    --  101.75  12.00   9.81  136
 45  \w    126.00 173.00   0.50    0.10    --  101.75  12.00   9.81   94
 46  \w    126.00 152.00   0.50    0.10    --  101.75  14.00  57.17   52
 47  \w     57.00 132.00   0.50    0.10    --  101.75  13.00 126.43  150
 48  \w     64.00 103.00   0.50    0.10    --  101.75  14.00  57.17   78
 49  \w     83.00 141.00   0.50    0.10    --  101.75  -2.00  -1.79  116
 50  \w     18.00  43.00   0.50    0.10    --   95.64 -45.00 -90.00   50
 51  \w     42.00  73.00   0.50    0.10    --  101.75 -77.00 -68.14   62
 52  \w     83.00 108.00   0.50    0.10    --  101.75 -77.00 -68.14   50
 53  \w     25.00  54.00   0.50    0.10    --   95.64 -45.00-150.00   58
 54  \w     18.00  49.00   0.50    0.10    --   95.64 -41.00 -87.00   62
 55  \w    -28.00  49.00   0.50    0.10    --   49.49 -41.00 -87.00  154
 56  \w     34.00  69.00   0.50    0.10    --  101.75 -77.00  -0.09   70
 57  \w     33.00  63.00   0.50    0.10    --  101.75 -75.00 110.97   60
 58  \w     52.00  80.00   0.50    0.10    --  101.75  -2.00  -1.79   56
 59  \w    136.00 164.00   0.50    0.10    --  101.75  -2.00 176.57   56
 60  \w     90.00 133.00   0.50    0.10    --  101.75  -2.00 176.57   86
 61  \w     32.00  87.00   0.50    0.10    --  101.75  -2.00 176.57  110
 62  \w    -28.00  46.00   0.50    0.10    --   49.49 -38.00 120.00  148
 63  \w     22.00 111.00   0.50    0.10    --   95.64-125.00  30.00  178
 64  \w     51.00 111.00   0.50    0.10    --   95.64-125.00 120.00  120
 65  \w     75.00 111.00   0.50    0.10    --   95.64-125.00-120.00   72
 66  \w     84.00 111.00   0.50    0.10    --   95.64-125.00-180.00   54
 67  \w     30.00  67.00   0.50    0.10    --   95.64-125.00-180.00   74
 68  \w     27.00  69.00   0.50    0.10    --   95.64-125.00-120.00   84
 69  \w     43.00 111.00   0.50    0.10    --   95.64-125.00 -60.00  136
 70  \w     34.00 103.00   0.50    0.10    --  101.75 -90.00-143.20  138
 71  \w     44.00  81.00   0.50    0.10    --   95.64-125.00  30.00   74
 72  \w     82.00 111.00   0.50    0.10    --   95.64-125.00  60.00   58
 73  \w     74.00 101.00   0.50    0.10    --  101.75 -90.00  88.58   54
 74  \w     33.00  67.00   0.50    0.10    --  101.75 -90.00  60.50   68
 75  \w     33.00  76.00   0.50    0.10    --  101.75 -87.00  72.02   86
 76  \w     35.00  67.00   0.50    0.10    --  101.75 -90.00  88.58   64
 77  \w     33.00  66.00   0.50    0.10    --  101.75 -87.00 -69.55   66
 78  \w     34.00  59.00   0.50    0.10    --  101.75 -88.00 -84.09   50
 79  \w     33.00  67.00   0.50    0.10    --  101.75 -86.00-131.25   68
 80  \w     34.00  59.00   0.50    0.10    --  101.75 -83.00-159.78   50
 81  \w     83.00 108.00   0.50    0.10    --  101.75 -86.00-131.25   50
 82  \w     81.00 107.00   0.50    0.10    --  101.75 -85.00  33.11   52
 83  \w     33.00  71.00   0.50    0.10    --  101.75 -85.00  33.11   76
 84  \w     38.00  77.00   0.50    0.10    --  101.75 -82.00 -41.84   78
 85  \w     84.00 110.00   0.50    0.10    --  101.75 -82.00 102.44   52
 86  \w     33.00 104.00   0.50    0.10    --  101.75 -85.00 161.92  142
 87  \w     34.00  93.00   0.50    0.10    --  101.75 -83.00 138.08  118
 88  \w     34.00  68.00   0.50    0.10    --  101.75 -82.00 102.44   68
 89  \w    104.00 130.00   0.50    0.10    --  101.75 -82.00 -41.84   52
 90  \w     89.00 134.00   0.50    0.10    --  101.75 -81.00-114.10   90
 91  \w     34.00  75.00   0.50    0.10    --  101.75 -81.00-114.10   82
 92  \w     34.00  63.00   0.50    0.10    --  101.75 -81.00-177.22   58
 93  \w   -165.00 -80.00   0.50    0.10    --  -87.86 -41.00 -87.00  170
 94  \w   -165.00-114.00   0.50    0.10    --  -96.00 -74.00 -52.60  102
 95  \w   -123.00 -73.00   0.50    0.10    --  -96.00 -75.00 -83.83  100
 96  \w    -98.00 -73.00   0.50    0.10    --  -96.00 -74.00 -52.60   50
 97  \w   -100.00 -73.00   0.50    0.10    --  -96.00 -74.00  36.43   54
 98  \w    -98.00 -73.00   0.50    0.10    --  -96.00 -75.00  68.45   50
 99  \w   -161.00-135.00   0.50    0.10    --  -96.00 -75.00  68.45   52
100  \w   -166.00-123.00   0.50    0.10    --  -96.00 -73.00  23.52   86
101  \w   -117.00 -73.00   0.50    0.10    --  -96.00 -72.00  92.87   88
102  \w   -105.00 -73.00   0.50    0.10    --  -96.00 -73.00  23.52   64
103  \w    -99.00 -73.00   0.50    0.10    --  -96.00 -71.00   6.50   52
104  \w   -108.00 -73.00   0.50    0.10    --  -96.00 -72.00 -27.53   70
105  \w    -99.00 -73.00   0.50    0.10    --  -96.00 -71.00-166.41   52
106  \w    -98.00 -73.00   0.50    0.10    --  -96.00 -71.00-174.66   50
107  \w   -167.00-107.00   0.50    0.10    --  -96.00 -71.00-174.66  120
108  \w   -108.00 -74.00   0.50    0.10    --  -96.00 -72.00 -73.35   68
109  \w    -99.00 -73.00   0.50    0.10    --  -96.00 -71.00 -63.95   52
110  \w   -168.00-125.00   0.50    0.10    --  -96.00 -69.00-106.50   86
111  \w   -148.00 -54.00   0.50    0.10    --  -76.00 -69.00  17.96  188
112  \w   -148.00 -54.00   0.50    0.10    --  -76.00 -69.00   6.22  188
113  \w   -164.00 -70.00   0.50    0.10    --  -92.00 -69.00 138.52  188
114  \w   -119.00 -75.00   0.50    0.10    --  -96.00 -69.00 128.25   88
115  \w   -107.00 -73.00   0.50    0.10    --  -96.00 -71.00 177.11   68
116  \w   -104.00 -73.00   0.50    0.10    --  -96.00 -71.00 156.80   62
117  \w   -152.00 -58.00   0.50    0.10    --  -80.00 -69.00  41.67  188
118  \w    -99.00 -74.00   0.50    0.10    --  -96.00 -69.00 114.28   50
119  \w   -148.00 -54.00   0.50    0.10    --  -76.00 -69.00 -28.07  188
120  \w    -99.00 -74.00   0.50    0.10    --  -96.00 -69.00 -43.02   50
121  \w   -101.00 -75.00   0.50    0.10    --  -96.00 -69.00-106.50   52
122  \w   -100.00 -74.00   0.50    0.10    --  -96.00 -69.00-123.38   52
123  \w   -156.00 -62.00   0.50    0.10    --  -84.00 -69.00-168.79  188
124  \w   -161.00 -67.00   0.50    0.10    --  -88.00 -68.00-149.73  188
125  \w   -157.00 -63.00   0.50    0.10    --  -84.00 -68.00-140.11  188
126  \w   -114.00 -79.00   0.50    0.10    --  -96.00 -68.00-147.15   70
127  \w   -162.00-136.00   0.50    0.10    --  -96.00 -69.00 -43.02   52
128  \w   -149.00 -55.00   0.50    0.10    --  -76.00 -68.00 -43.02  188
129  \w   -106.00 -76.00   0.50    0.10    --  -96.00 -68.00  36.63   60
130  \w   -161.00 -67.00   0.50    0.10    --  -88.00 -68.00  69.43  188
131  \w   -156.00 -62.00   0.50    0.10    --  -84.00 -69.00 154.15  188
132  \w   -157.00 -63.00   0.50    0.10    --  -84.00 -68.00 136.12  188
133  \w   -153.00 -59.00   0.50    0.10    --  -80.00 -68.00 123.30  188
134  \w   -145.00 -52.00   0.50    0.10    --  -72.00 -67.00  88.24  186
135  \w   -145.00 -53.00   0.50    0.10    --  -72.00 -66.00  74.91  184
136  \w   -141.00 -49.00   0.50    0.10    --  -68.00 -66.00  42.98  184
137  \w   -153.00 -61.00   0.50    0.10    --  -80.00 -66.00  -9.42  184
138  \w   -103.00 -77.00   0.50    0.10    --  -96.00 -66.00 -23.82   52
139  \w   -145.00 -52.00   0.50    0.10    --  -72.00 -67.00-111.54  186
140  \w   -153.00 -60.00   0.50    0.10    --  -80.00 -67.00-128.31  186
141  \w   -129.00 -43.00   0.50    0.10    --  -50.99 -41.00 -87.00  172
142  \w   -149.00 -57.00   0.50    0.10    --  -76.00 -65.00 -78.59  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1045815000
_diffrn_orient_matrix_UB_12      0.0630718000
_diffrn_orient_matrix_UB_13      -0.0306169000
_diffrn_orient_matrix_UB_21      -0.0300944000
_diffrn_orient_matrix_UB_22      -0.0122713000
_diffrn_orient_matrix_UB_23      0.1219624000
_diffrn_orient_matrix_UB_31      0.0902018000
_diffrn_orient_matrix_UB_32      -0.1048118000
_diffrn_orient_matrix_UB_33      -0.0001915000
_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  0.1402
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88262
_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         74.497
_diffrn_reflns_theta_min         3.527
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       irregular
_exptl_crystal_F_000             690
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0379P)^2^+3.2583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6608
_reflns_number_total             7810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00276e3.cif
_cod_data_source_block           dippAmmXylAlH2_7-Al
_cod_depositor_comments
'Adding full bibliography for 7720566--7720581.cif.'
_cod_database_code               7720574
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C44 H54 Al N2'
_cell_oxdiff_angle_alpha         72.394(2)
_cell_oxdiff_angle_beta          64.263(3)
_cell_oxdiff_angle_gamma         75.267(2)
_cell_oxdiff_length_a            12.2254(3)
_cell_oxdiff_length_b            13.2838(3)
_cell_oxdiff_length_c            13.9435(4)
_cell_oxdiff_measurement_reflns_used 26853
_cell_oxdiff_volume              1924.19(8)
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.865
_diffrn_oxdiff_digest_od_ed
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_diffrn_oxdiff_measurement_exp_name exp_18_DVT-412.par
_olex2_refinement_description
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1. Restrained distances
 C42-C43
 1.51 with sigma of 0.02
 C43-C44 = C43-C48 = C45-C46
 1.39 with sigma of 0.02
 C44-C45 = C46-C47 = C47-C48
 1.38 with sigma of 0.02
 C42-C44 = C42-C48
 2.52 with sigma of 0.04
 C43-C45
 2.42 with sigma of 0.04
 C43-C47
 2.41 with sigma of 0.04
 C44-C46
 2.39 with sigma of 0.04
 C45-C47 = C46-C48
 2.4 with sigma of 0.04
 C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C48 \\sim C48-C43
 with sigma of 0.02
 C43-C47 \\sim C43-C45 \\sim C48-C46 \\sim C44-C48 \\sim C45-C47 \\sim C44-C46
 with sigma of 0.04
 C42-C48 \\sim C42-C44
 with sigma of 0.04
2. Restrained planarity
 C42, C43, C44, C45, C46, C47, C48
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) =
Uanis(C48)
4. Rigid body (RIGU) restrains
 C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) C44(0.5) H44(0.5)
 C45(0.5) H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,
 H42B,H42C)
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_shelx_res_checksum              71355
_shelx_hkl_checksum              2233
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_oxdiff_exptl_absorpt_empirical_full_max 4.020
_oxdiff_exptl_absorpt_empirical_full_min 0.193