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_7720579
_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         'C37 H52 N2'
_chemical_formula_sum            'C37 H52 N2'
_chemical_formula_weight         524.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-28
_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                90
_cell_angle_beta                 107.7290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9252(2)
_cell_length_b                   12.26700(10)
_cell_length_c                   31.3045(3)
_cell_measurement_reflns_used    45113
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8100
_cell_measurement_theta_min      2.9590
_cell_volume                     6556.58(12)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.136a 64-bit (release 23-12-2025))'
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_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      6.00 104.00   0.50    0.90    --   49.49-125.00 126.00  196
  2  \w     20.00 118.00   0.50    0.90    --   49.49-147.00 -39.00  196
  3  \w   -123.00 -64.00   0.50    0.90    --  -51.24-147.00 -39.00  118
  4  \w   -105.00   0.00   0.50    0.90    --  -51.24 125.00-155.00  210
  5  \w   -125.00 -78.00   0.50    0.90    --  -51.24-125.00 126.00   94
  6  \w   -119.00 -14.00   0.50    0.90    --  -51.24 147.00  10.00  210
  7  \w   -160.00 -64.00   0.50    0.90    --  -87.86-147.00 -39.00  192
  8  \w   -110.00 -14.00   0.50    0.90    --  -87.86 125.00-155.00  192
  9  \w   -161.00 -78.00   0.50    0.90    --  -87.86-125.00 126.00  166
 10  \w   -124.00 -16.00   0.50    0.90    --  -87.86 147.00  10.00  216
 11  \w     70.00 168.00   0.50    0.90    --   95.64 147.00  10.00  196
 12  \w     84.00 169.00   0.50    0.90    --   95.64 125.00-155.00  170
 13  \w     24.00 125.00   0.50    0.90    --   95.64-147.00 -39.00  202
 14  \w     22.00 111.00   0.50    0.90    --   95.64-125.00 126.00  178
 15  \w    -55.00 -14.00   0.50    0.90    --    4.00 133.00  43.02   82
 16  \w     -4.00  22.00   0.50    0.90    --   28.00  81.00-133.62   52
 17  \w     -2.00  24.00   0.50    0.90    --   28.00  78.00  92.02   52
 18  \w     -2.00  25.00   0.50    0.90    --   28.00  77.00   4.40   54
 19  \w     -4.00  22.00   0.50    0.90    --   28.00  81.00  30.54   52
 20  \w     -2.00  24.00   0.50    0.90    --   28.00  78.00-179.19   52
 21  \w     13.00  39.00   0.50    0.90    --   32.00  66.00 107.72   52
 22  \w     13.00  39.00   0.50    0.90    --   32.00  66.00 -80.60   52
 23  \w     13.00  39.00   0.50    0.90    --   32.00  66.00  15.93   52
 24  \w     22.00  53.00   0.50    0.90    --   36.00  59.00 -52.27   62
 25  \w     20.00  46.00   0.50    0.90    --   36.00  62.00  49.52   52
 26  \w     20.00  46.00   0.50    0.90    --   36.00  62.00-128.00   52
 27  \w     20.00  46.00   0.50    0.90    --   36.00  62.00  15.56   52
 28  \w     20.00  46.00   0.50    0.90    --   36.00  62.00  96.29   52
 29  \w     20.00  46.00   0.50    0.90    --   36.00  62.00 174.39   52
 30  \w   -120.00 -31.00   0.50    0.90    --  -44.00 -56.00-148.69  178
 31  \w    -63.00 -37.00   0.50    0.90    --  -48.00 -54.00 -51.81   52
 32  \w     38.00  64.00   0.50    0.90    --   49.49  56.00 120.92   52
 33  \w    -72.00 -41.00   0.50    0.90    --  -52.00 -55.00  69.40   62
 34  \w    -65.00 -39.00   0.50    0.90    --  -52.00 -56.00-174.65   52
 35  \w    -82.00 -45.00   0.50    0.90    --  -56.00 -53.00  46.37   74
 36  \w    -78.00 -43.00   0.50    0.90    --  -56.00 -56.00-103.23   70
 37  \w    -81.00 -43.00   0.50    0.90    --  -56.00 -56.00-138.02   76
 38  \w    -74.00 -43.00   0.50    0.90    --  -56.00 -56.00   7.66   62
 39  \w    -70.00 -44.00   0.50    0.90    --  -56.00 -56.00 147.72   52
 40  \w    -83.00 -46.00   0.50    0.90    --  -56.00 -56.00 -55.95   74
 41  \w    -80.00 -45.00   0.50    0.90    --  -56.00 -55.00 121.56   70
 42  \w    -68.00 -43.00   0.50    0.90    --  -56.00 -56.00 103.31   50
 43  \w    -75.00 -49.00   0.50    0.90    --  -60.00 -55.00 172.97   52
 44  \w    -82.00 -49.00   0.50    0.90    --  -60.00 -54.00  24.00   66
 45  \w    -78.00 -52.00   0.50    0.90    --  -64.00 -55.00 -74.06   52
 46  \w   -141.00-115.00   0.50    0.90    --  -68.00 -56.00 -20.73   52
 47  \w    -90.00 -56.00   0.50    0.90    --  -68.00 -55.00   4.69   68
 48  \w    -85.00 -59.00   0.50    0.90    --  -68.00 -52.00  50.28   52
 49  \w    -83.00 -58.00   0.50    0.90    --  -68.00 -55.00 110.47   50
 50  \w    -83.00 -57.00   0.50    0.90    --  -68.00 -55.00-136.72   52
 51  \w    -81.00 -55.00   0.50    0.90    --  -68.00 -56.00 -20.73   52
 52  \w    -89.00 -62.00   0.50    0.90    --  -72.00 -54.00  -1.36   54
 53  \w    -86.00 -60.00   0.50    0.90    --  -72.00 -56.00-162.44   52
 54  \w    -87.00 -61.00   0.50    0.90    --  -72.00 -54.00-152.91   52
 55  \w    -94.00 -63.00   0.50    0.90    --  -76.00 -56.00 -76.32   62
 56  \w    -93.00 -63.00   0.50    0.90    --  -76.00 -56.00 -37.23   60
 57  \w    -90.00 -63.00   0.50    0.90    --  -76.00 -56.00 -20.28   54
 58  \w    -89.00 -63.00   0.50    0.90    --  -76.00 -56.00 163.65   52
 59  \w    -96.00 -63.00   0.50    0.90    --  -76.00 -56.00 104.59   66
 60  \w   -151.00-125.00   0.50    0.90    --  -76.00 -56.00 -37.23   52
 61  \w    -88.00 -63.00   0.50    0.90    --  -76.00 -56.00 -95.18   50
 62  \w    -91.00 -66.00   0.50    0.90    --  -76.00 -51.00 -65.99   50
 63  \w    -98.00 -63.00   0.50    0.90    --  -76.00 -56.00  84.60   70
 64  \w    -89.00 -63.00   0.50    0.90    --  -76.00 -56.00 145.68   52
 65  \w    -94.00 -65.00   0.50    0.90    --  -76.00 -54.00 130.85   58
 66  \w    -99.00 -68.00   0.50    0.90    --  -80.00 -55.00  51.11   62
 67  \w    -96.00 -70.00   0.50    0.90    --  -80.00 -52.00-115.12   52
 68  \w   -102.00 -68.00   0.50    0.90    --  -80.00 -55.00  30.02   68
 69  \w   -106.00 -73.00   0.50    0.90    --  -84.00 -53.00 177.32   66
 70  \w   -101.00 -72.00   0.50    0.90    --  -84.00 -55.00-163.55   58
 71  \w   -105.00 -75.00   0.50    0.90    --  -88.00 -56.00 -78.89   60
 72  \w   -103.00 -77.00   0.50    0.90    --  -88.00 -56.00 172.01   52
 73  \w   -107.00 -81.00   0.50    0.90    --  -92.00 -54.00 -15.07   52
 74  \w   -105.00 -80.00   0.50    0.90    --  -92.00 -55.00 -58.48   50
 75  \w   -162.00-136.00   0.50    0.90    --  -92.00 -55.00 -58.48   52
 76  \w   -105.00 -79.00   0.50    0.90    --  -92.00 -56.00  30.80   52
 77  \w    110.00 160.00   0.50    0.90    --   95.64 125.00 -60.00  100
 78  \w    146.00 171.00   0.50    0.90    --   95.64  61.00   0.00   50
 79  \w     91.00 125.00   0.50    0.90    --   95.64  61.00   0.00   68
 80  \w     39.00 111.00   0.50    0.90    --   95.64-125.00  90.00  144
 81  \w    100.00 143.00   0.50    0.90    --   95.64  77.00 -60.00   86
 82  \w     83.00 111.00   0.50    0.90    --   95.64-125.00-180.00   56
 83  \w     40.00 111.00   0.50    0.90    --   95.64-125.00   0.00  142
 84  \w     41.00  74.00   0.50    0.90    --   95.64-125.00-180.00   66
 85  \w   -165.00-139.00   0.50    0.90    --  -96.00 -55.00-120.32   52
 86  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 -27.89   50
 87  \w   -170.00-134.00   0.50    0.90    --  -96.00 -57.00 120.58   72
 88  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -58.00 100.25   52
 89  \w   -110.00 -83.00   0.50    0.90    --  -96.00 -56.00  50.92   54
 90  \w   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00-130.46   52
 91  \w   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00 120.58   52
 92  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 164.79   50
 93  \w   -113.00 -83.00   0.50    0.90    --  -96.00 -56.00 -41.00   60
 94  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -57.00   4.16   50
 95  \w   -112.00 -87.00   0.50    0.90    --  -96.00 -59.00 131.75   50
 96  \w   -109.00 -83.00   0.50    0.90    --  -96.00 -56.00-142.20   52
 97  \w   -171.00-124.00   0.50    0.90    --  -96.00 -56.00 -41.00   94
 98  \w   -169.00-124.00   0.50    0.90    --  -96.00 -56.00-142.20   90
 99  \w   -170.00-128.00   0.50    0.90    --  -96.00 -54.00 145.92   84
100  \w   -115.00 -84.00   0.50    0.90    --  -96.00 -56.00-150.96   62
101  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -58.00  -8.41   52
102  \w   -172.00-146.00   0.50    0.90    --  -96.00 -56.00-150.96   52
103  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 138.27   50
104  \w   -110.00 -83.00   0.50    0.90    --  -96.00 -56.00  38.18   54
105  \w   -170.00-136.00   0.50    0.90    --  -96.00 -56.00  38.18   68
106  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -54.00 145.92   52
107  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -57.00  22.92   50
108  \w   -171.00-132.00   0.50    0.90    --  -96.00 -59.00 -83.44   78
109  \w   -110.00 -84.00   0.50    0.90    --  -96.00 -55.00  13.34   52
110  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00  63.39   50
111  \w   -172.00-146.00   0.50    0.90    --  -96.00 -56.00  63.39   52
112  \w   -114.00 -88.00   0.50    0.90    --  -96.00 -59.00 -68.66   52
113  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -57.00 -91.79   52
114  \w   -112.00 -87.00   0.50    0.90    --  -96.00 -59.00 -83.44   50
115  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -58.00-110.23   52
116  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 -58.66   50
117  \w   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00 107.42   52
118  \w   -108.00 -83.00   0.50    0.90    --  -96.00 -57.00  86.71   50
119  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -57.00 156.90   52
120  \w   -109.00 -84.00   0.50    0.90    --  -96.00 -55.00  76.40   50
121  \w   -111.00 -84.00   0.50    0.90    --  -96.00 -57.00-167.01   54
122  \w   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00 172.82   52
123  \w   -111.00 -85.00   0.50    0.90    --  -96.00 -53.00-176.49   52
124  \w   -172.00-146.00   0.50    0.90    --  -96.00 -53.00-176.49   52
125  \w   -112.00 -84.00   0.50    0.90    --  -96.00 -55.00-120.32   56
126  \w   -171.00-142.00   0.50    0.90    --  -96.00 -57.00  86.71   58
127  \w     66.00  96.00   0.50    0.90    --  100.00  16.00  32.15   60
128  \w     33.00  95.00   0.50    0.90    --  101.75  -2.00 137.38  124
129  \w    106.00 145.00   0.50    0.90    --  101.75  13.00-158.43   78
130  \w     60.00 101.00   0.50    0.90    --  101.75  13.00-158.43   82
131  \w     33.00  82.00   0.50    0.90    --  101.75 -85.00 106.35   98
132  \w     78.00 106.00   0.50    0.90    --  101.75 -90.00 161.79   56
133  \w     65.00 175.00   0.50    0.90    --  101.75  15.00 -38.54  220
134  \w     78.00 149.00   0.50    0.90    --  101.75  -2.00 -83.23  142
135  \w     41.00  67.00   0.50    0.90    --  101.75  -2.00 -83.23   52
136  \w     34.00  73.00   0.50    0.90    --  101.75 -83.00  26.16   78
137  \w     33.00  73.00   0.50    0.90    --  101.75 -90.00 161.79   80
138  \w    121.00 148.00   0.50    0.90    --  101.75  -2.00  23.57   54
139  \w     34.00  59.00   0.50    0.90    --  101.75 -83.00-167.95   50
140  \w     33.00  94.00   0.50    0.90    --  101.75 -86.00 -72.74  122
141  \w     33.00  97.00   0.50    0.90    --  101.75 -87.00 129.41  128
142  \w     83.00 114.00   0.50    0.90    --  101.75  -2.00  23.57   62
143  \w     33.00 104.00   0.50    0.90    --  101.75 -90.00 -45.35  142
144  \w    136.00 176.00   0.50    0.90    --  101.75  15.00 150.44   80
145  \w     32.00  57.00   0.50    0.90    --  101.75 -75.00 129.29   50
146  \w     67.00 118.00   0.50    0.90    --  101.75  15.00 150.44  102
147  \w     43.00  68.00   0.50    0.90    --  101.75  -2.00  23.57   50
148  \w     80.00 108.00   0.50    0.90    --  101.75 -84.00 -10.65   56
149  \w     37.00  73.00   0.50    0.90    --  101.75 -77.00   2.72   72
150  \w     33.00  70.00   0.50    0.90    --  101.75 -84.00 -10.65   74
151  \w     36.00  77.00   0.50    0.90    --  101.75 -81.00-159.51   82
152  \w     32.00  67.00   0.50    0.90    --  101.75 -76.00-116.36   70
153  \w     33.00  85.00   0.50    0.90    --  101.75 -79.00 164.97  104
154  \w     83.00 108.00   0.50    0.90    --  101.75 -87.00 -32.90   50
155  \w     39.00  74.00   0.50    0.90    --  101.75 -77.00  71.57   70
156  \w     83.00 108.00   0.50    0.90    --  101.75 -86.00-132.43   50
157  \w     33.00  69.00   0.50    0.90    --  101.75 -86.00-132.43   72
158  \w     33.00  66.00   0.50    0.90    --  101.75 -87.00 -32.90   66
159  \w     77.00 111.00   0.50    0.90    --  101.75 -84.00  57.38   68
160  \w     33.00  74.00   0.50    0.90    --  101.75 -84.00  57.38   82
161  \w     33.00  60.00   0.50    0.90    --  101.75 -76.00 -72.68   54
162  \w    136.00 177.00   0.50    0.90    --  101.75  15.00  65.48   82
163  \w     65.00 105.00   0.50    0.90    --  101.75  15.00  65.48   80
164  \w     62.00 105.00   0.50    0.90    --  101.75  15.00 109.88   86
165  \w    151.00 177.00   0.50    0.90    --  101.75  15.00 -82.83   52
166  \w     64.00 107.00   0.50    0.90    --  101.75  15.00 -82.83   86
167  \w    114.00 160.00   0.50    0.90    --  101.75  -2.00 137.38   92
;
_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      -0.0122687000
_diffrn_orient_matrix_UB_12      0.0252963000
_diffrn_orient_matrix_UB_13      -0.0498804000
_diffrn_orient_matrix_UB_21      0.0766317000
_diffrn_orient_matrix_UB_22      0.0662695000
_diffrn_orient_matrix_UB_23      0.0129084000
_diffrn_orient_matrix_UB_31      0.0460152000
_diffrn_orient_matrix_UB_32      -0.1036452000
_diffrn_orient_matrix_UB_33      -0.0039107000
_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  0.0510
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            149453
_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         76.099
_diffrn_reflns_theta_min         2.964
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_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    1.063
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2304
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+6.2908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6427
_reflns_number_total             6834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00276e3.cif
_cod_data_source_block           dippAmdippH_12
_cod_depositor_comments
'Adding full bibliography for 7720566--7720581.cif.'
_cod_database_code               7720579
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C37 H52 N2'
_cell_oxdiff_angle_alpha         89.9940(5)
_cell_oxdiff_angle_beta          107.7374(7)
_cell_oxdiff_angle_gamma         89.9973(6)
_cell_oxdiff_length_a            17.92645(16)
_cell_oxdiff_length_b            12.26659(8)
_cell_oxdiff_length_c            31.3048(2)
_cell_oxdiff_measurement_reflns_used 50167
_cell_oxdiff_volume              6556.58(8)
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.903
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name exp_96_DVT-458_ligand_full_exp.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C32 \\sim C27-C32A
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C27-C34 \\sim C27-C34A
 with sigma of 0.04
 C27-C33 \\sim C27-C33A
 with sigma of 0.04
 C34-C33 \\sim C34A-C33A
 with sigma of 0.04
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C11-C13 \\sim C11-C13A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C34) = Uanis(C34A) = Uanis(C32A) = Uanis(C32) = Uanis(C33) = Uanis(C33A)
Uanis(C13A) = Uanis(C13) = Uanis(C12A) = Uanis(C12)
4. Others
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32A)=Sof(C34A)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(H2)=1-FVAR(2)
 Sof(H1)=FVAR(2)
 Sof(H11A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C35(H35), C23(H23), C11(H11), C11(H11A), C20(H20), C32(H32), C32A(H32A)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C30(H30), C29(H29), C18(H18), C6(H6), C16(H16),
 C28(H28), C5(H5), C17(H17)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C21(H21A,
 H21B,H21C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C34(H34A,H34B,H34C),
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C13A(H13D,
 H13E,H13F), C12A(H12D,H12E,H12F)
;
_shelx_res_checksum              46634
_shelx_hkl_checksum              46938
_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 2.493
_oxdiff_exptl_absorpt_empirical_full_min 0.256