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_7720581
_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         '2(C64 H86 Al2 N4 O2), 3(C7 H8)'
_chemical_formula_sum            'C149 H196 Al4 N8 O4'
_chemical_formula_weight         2271.05
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 117.8520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0940(2)
_cell_length_b                   21.9118(2)
_cell_length_c                   18.2392(2)
_cell_measurement_reflns_used    98544
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0560
_cell_measurement_theta_min      2.7660
_cell_volume                     6746.99(13)
_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 0.999
_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     18.00 115.00   0.50    0.05    --   49.24-143.00 -40.00  194
  2  \w     43.00 111.00   0.50    0.05    --   95.64-125.00-150.00  136
  3  \w     23.00 122.00   0.50    0.05    --   95.64-143.00 -40.00  198
  4  \w     33.00 106.00   0.50    0.05    --  101.75 -90.00 -99.68  146
  5  \w     39.00 111.00   0.50    0.05    --   95.64-125.00  30.00  144
  6  \w     80.00 110.00   0.50    0.05    --   95.64-125.00  90.00   60
  7  \w     40.00  66.00   0.50    0.05    --   95.64-125.00  90.00   52
  8  \w     22.00 112.00   0.50    0.05    --   95.64-128.00 129.00  180
  9  \w     34.00  77.00   0.50    0.05    --  101.75 -90.00 100.18   86
 10  \w     33.00  58.00   0.50    0.05    --  101.75 -90.00  66.69   50
 11  \w     34.00  72.00   0.50    0.05    --  101.75 -88.00  70.29   76
 12  \w     81.00 107.00   0.50    0.05    --  101.75 -88.00 128.78   52
 13  \w     33.00  62.00   0.50    0.05    --  101.75 -88.00 128.78   58
 14  \w     80.00 107.00   0.50    0.05    --  101.75 -88.00  70.29   54
 15  \w     33.00  95.00   0.50    0.05    --  101.75 -89.00 -53.01  124
 16  \w     33.00  66.00   0.50    0.05    --  101.75 -89.00-136.91   66
 17  \w     33.00  66.00   0.50    0.05    --  101.75 -87.00-179.88   66
 18  \w     36.00 101.00   0.50    0.05    --  101.75 -89.00-129.87  130
 19  \w     33.00  98.00   0.50    0.05    --  101.75 -88.00 -67.55  130
 20  \w     33.00  67.00   0.50    0.05    --  101.75 -86.00-114.58   68
 21  \w     72.00  98.00   0.50    0.05    --  101.75 -87.00-179.88   52
 22  \w     33.00  86.00   0.50    0.05    --  101.75 -85.00 -90.39  106
 23  \w     33.00  84.00   0.50    0.05    --  101.75 -87.00 -39.88  102
 24  \w     34.00  63.00   0.50    0.05    --  101.75 -85.00 -33.89   58
 25  \w     83.00 109.00   0.50    0.05    --  101.75 -85.00 -33.89   52
 26  \w     72.00  99.00   0.50    0.05    --  101.75 -84.00   6.06   54
 27  \w     33.00  64.00   0.50    0.05    --  101.75 -87.00  84.20   62
 28  \w     33.00  85.00   0.50    0.05    --  101.75 -85.00 162.81  104
 29  \w     34.00 107.00   0.50    0.05    --  101.75 -87.00 143.36  146
 30  \w     33.00  59.00   0.50    0.05    --  101.75 -84.00   6.06   52
 31  \w     34.00  81.00   0.50    0.05    --  101.75 -82.00 -29.58   94
 32  \w     33.00  58.00   0.50    0.05    --  101.75 -84.00-168.96   50
 33  \w     66.00 106.00   0.50    0.05    --  101.75 -84.00-168.96   80
 34  \w    109.00 134.00   0.50    0.05    --  101.75 -82.00 -29.58   50
 35  \w     34.00  61.00   0.50    0.05    --  101.75 -81.00 110.82   54
 36  \w     32.00  57.00   0.50    0.05    --  101.75  -2.00 -51.74   50
 37  \w     33.00  60.00   0.50    0.05    --  101.75 -79.00  24.31   54
 38  \w    105.00 131.00   0.50    0.05    --  101.75 -79.00  24.31   52
 39  \w     35.00  79.00   0.50    0.05    --  101.75 -77.00  32.80   88
 40  \w     32.00  85.00   0.50    0.05    --  101.75 -75.00 -20.80  106
 41  \w     33.00  64.00   0.50    0.05    --  101.75 -77.00-161.40   62
 42  \w     32.00 104.00   0.50    0.05    --  101.75  -2.00  81.21  144
 43  \w    123.00 165.00   0.50    0.05    --  101.75  -2.00 -51.74   84
 44  \w     82.00 169.00   0.50    0.05    --   95.64 128.00-156.00  174
 45  \w     69.00 104.00   0.50    0.05    --  101.75  -2.00 -51.74   70
 46  \w     73.00 169.00   0.50    0.05    --   95.64 143.00  14.00  192
 47  \w    122.00 170.00   0.50    0.05    --  101.75  -2.00 169.97   96
 48  \w     35.00 102.00   0.50    0.05    --  101.75  -2.00 169.97  134
 49  \w     74.00 100.00   0.50    0.05    --  101.75  12.00 150.25   52
 50  \w     25.00  52.00   0.50    0.05    --   56.00  79.00 123.03   54
 51  \w     25.00  52.00   0.50    0.05    --   56.00  79.00  76.02   54
 52  \w     25.00  52.00   0.50    0.05    --   56.00  79.00  59.54   54
 53  \w     25.00  52.00   0.50    0.05    --   56.00  79.00  20.13   54
 54  \w     25.00  52.00   0.50    0.05    --   56.00  79.00 -28.54   54
 55  \w     22.00  52.00   0.50    0.05    --   52.00  78.00 -54.92   60
 56  \w     25.00  52.00   0.50    0.05    --   56.00  79.00 -87.76   54
 57  \w     25.00  52.00   0.50    0.05    --   56.00  79.00-149.40   54
 58  \w     81.00 113.00   0.50    0.05    --   95.64  77.00-150.00   64
 59  \w    126.00 152.00   0.50    0.05    --   95.64  77.00-150.00   52
 60  \w     81.00 170.00   0.50    0.05    --   95.64  61.00  60.00  178
 61  \w     84.00 110.00   0.50    0.05    --   95.64  77.00 120.00   52
 62  \w     69.00  95.00   0.50    0.05    --   64.00  69.00  75.17   52
 63  \w     42.00  68.00   0.50    0.05    --   64.00  69.00  75.17   52
 64  \w     26.00  52.00   0.50    0.05    --   56.00  77.00 166.36   52
 65  \w     82.00 107.00   0.50    0.05    --   95.64  61.00   0.00   50
 66  \w     87.00 123.00   0.50    0.05    --   95.64  61.00 -30.00   72
 67  \w    129.00 170.00   0.50    0.05    --   95.64  61.00   0.00   82
 68  \w     76.00 175.00   0.50    0.05    --  101.75  16.00 107.16  198
 69  \w    138.00 164.00   0.50    0.05    --   95.64  61.00 -30.00   52
 70  \w    146.00 171.00   0.50    0.05    --   95.64  61.00-120.00   50
 71  \w    141.00 177.00   0.50    0.05    --  101.75  15.00-173.23   72
 72  \w     84.00 110.00   0.50    0.05    --   95.64  61.00-120.00   52
 73  \w     90.00 119.00   0.50    0.05    --   95.64  45.00-150.00   58
 74  \w     62.00 111.00   0.50    0.05    --  101.75  15.00-173.23   98
 75  \w     63.00 113.00   0.50    0.05    --  101.75  15.00 -75.10  100
 76  \w    118.00 176.00   0.50    0.05    --  101.75  15.00 -75.10  116
 77  \w    149.00 177.00   0.50    0.05    --  101.75  15.00  17.53   56
 78  \w     69.00 142.00   0.50    0.05    --  101.75  16.00  53.72  146
 79  \w     62.00 115.00   0.50    0.05    --  101.75  15.00  17.53  106
 80  \w     59.00 116.00   0.50    0.05    --  101.75  14.00-121.70  114
 81  \w    122.00 148.00   0.50    0.05    --  101.75  14.00-121.70   52
 82  \w     68.00 120.00   0.50    0.05    --  101.75  15.00 -40.08  104
 83  \w    128.00 175.00   0.50    0.05    --  101.75  12.00 150.25   94
 84  \w     74.00 121.00   0.50    0.05    --   49.24 143.00  14.00   94
 85  \w      6.00  33.00   0.50    0.05    --   40.00  86.00  21.14   54
 86  \w     -2.00  24.00   0.50    0.05    --   36.00  94.00 -34.69   52
 87  \w    -45.00   7.00   0.50    0.05    --    4.00 115.00 -43.45  104
 88  \w     16.00  42.00   0.50    0.05    --   48.00  81.00-115.84   52
 89  \w     16.00  42.00   0.50    0.05    --   48.00  81.00-161.41   52
 90  \w      5.00  31.00   0.50    0.05    --   40.00  88.00 112.81   52
 91  \w    -43.00  -1.00   0.50    0.05    --   12.00 126.00 167.26   84
 92  \w   -117.00 -12.00   0.50    0.05    --  -51.11 143.00  14.00  210
 93  \w   -121.00 -15.00   0.50    0.05    --  -87.86 143.00  14.00  212
 94  \w   -107.00  -2.00   0.50    0.05    --  -51.11 128.00-156.00  210
 95  \w   -112.00 -14.00   0.50    0.05    --  -87.86 128.00-156.00  196
 96  \w   -102.00 -77.00   0.50    0.05    --  -96.00 -65.00 -12.13   50
 97  \w   -101.00 -76.00   0.50    0.05    --  -96.00 -79.00 -77.99   50
 98  \w   -166.00 -74.00   0.50    0.05    --  -96.00 -76.00  59.12  184
 99  \w    -98.00 -73.00   0.50    0.05    --  -96.00 -75.00  48.08   50
100  \w   -102.00 -73.00   0.50    0.05    --  -96.00 -75.00  74.76   58
101  \w   -101.00 -73.00   0.50    0.05    --  -96.00 -75.00 103.27   56
102  \w   -120.00 -75.00   0.50    0.05    --  -51.11 -77.00  90.00   90
103  \w   -102.00 -75.00   0.50    0.05    --  -96.00 -75.00 -18.03   54
104  \w   -165.00-139.00   0.50    0.05    --  -96.00 -74.00  -8.90   52
105  \w   -156.00-116.00   0.50    0.05    --  -96.00 -74.00-119.68   80
106  \w    -99.00 -73.00   0.50    0.05    --  -96.00 -75.00-146.02   52
107  \w    -98.00 -73.00   0.50    0.05    --  -96.00 -74.00-119.68   50
108  \w   -109.00 -73.00   0.50    0.05    --  -96.00 -74.00 -59.14   72
109  \w    -98.00 -73.00   0.50    0.05    --  -96.00 -73.00-167.83   50
110  \w    -99.00 -73.00   0.50    0.05    --  -96.00 -74.00  -8.90   52
111  \w   -166.00-141.00   0.50    0.05    --  -96.00 -73.00 154.83   50
112  \w   -158.00 -73.00   0.50    0.05    --  -96.00 -74.00 170.01  170
113  \w   -107.00 -73.00   0.50    0.05    --  -96.00 -73.00 154.83   68
114  \w    -98.00 -73.00   0.50    0.05    --  -96.00 -72.00 128.25   50
115  \w    -99.00 -73.00   0.50    0.05    --  -96.00 -72.00 114.08   52
116  \w   -100.00 -73.00   0.50    0.05    --  -96.00 -72.00  81.17   54
117  \w   -153.00-127.00   0.50    0.05    --  -96.00 -72.00  81.17   52
118  \w    -99.00 -73.00   0.50    0.05    --  -96.00 -71.00   5.66   52
119  \w   -165.00-112.00   0.50    0.05    --  -96.00 -71.00   5.66  106
120  \w   -100.00 -74.00   0.50    0.05    --  -96.00 -72.00 -98.47   52
121  \w    -99.00 -73.00   0.50    0.05    --  -96.00 -71.00-134.18   52
122  \w   -100.00 -73.00   0.50    0.05    --  -96.00 -71.00-177.11   54
123  \w   -167.00-137.00   0.50    0.05    --  -96.00 -71.00-134.18   60
124  \w   -106.00 -73.00   0.50    0.05    --  -96.00 -70.00 -80.86   66
125  \w    -87.00 -62.00   0.50    0.05    --  -84.00 -69.00-179.23   50
126  \w   -109.00 -73.00   0.50    0.05    --  -96.00 -70.00  14.58   72
127  \w    -84.00 -58.00   0.50    0.05    --  -80.00 -69.00  81.86   52
128  \w    -97.00 -70.00   0.50    0.05    --  -92.00 -69.00 162.17   54
129  \w    -76.00 -50.00   0.50    0.05    --  -72.00 -69.00 134.44   52
130  \w   -103.00 -73.00   0.50    0.05    --  -96.00 -70.00  86.38   60
131  \w    -99.00 -74.00   0.50    0.05    --  -96.00 -69.00 135.77   50
132  \w    -79.00 -54.00   0.50    0.05    --  -76.00 -69.00 -22.38   50
133  \w    -79.00 -54.00   0.50    0.05    --  -76.00 -69.00 -78.59   50
134  \w    -98.00 -50.00   0.50    0.05    --  -72.00 -69.00-166.69   96
135  \w    -83.00 -58.00   0.50    0.05    --  -80.00 -69.00-146.35   50
136  \w    -90.00 -63.00   0.50    0.05    --  -84.00 -68.00-162.03   54
137  \w    -79.00 -54.00   0.50    0.05    --  -76.00 -69.00 -48.83   50
138  \w   -133.00 -39.00   0.50    0.05    --  -60.00 -68.00 -68.60  188
139  \w   -133.00 -39.00   0.50    0.05    --  -60.00 -68.00 -68.60  188
140  \w   -105.00 -75.00   0.50    0.05    --  -96.00 -68.00 -40.93   60
141  \w   -159.00 -75.00   0.50    0.05    --  -96.00 -68.00 -53.80  168
142  \w    -80.00 -55.00   0.50    0.05    --  -76.00 -68.00  44.79   50
143  \w    -79.00 -53.00   0.50    0.05    --  -72.00 -68.00 104.36   52
144  \w    -84.00 -58.00   0.50    0.05    --  -80.00 -69.00 124.17   52
145  \w    -86.00 -60.00   0.50    0.05    --  -80.00 -68.00  95.58   52
146  \w   -100.00 -63.00   0.50    0.05    --  -84.00 -68.00  39.19   74
147  \w   -106.00 -76.00   0.50    0.05    --  -96.00 -67.00  25.05   60
148  \w    -90.00 -64.00   0.50    0.05    --  -84.00 -67.00   9.27   52
149  \w    -82.00 -56.00   0.50    0.05    --  -76.00 -67.00 -67.57   52
150  \w    -87.00 -61.00   0.50    0.05    --  -80.00 -66.00 -92.75   52
151  \w    -90.00 -64.00   0.50    0.05    --  -84.00 -67.00-106.16   52
152  \w    -79.00 -53.00   0.50    0.05    --  -72.00 -66.00-135.88   52
153  \w    -83.00 -57.00   0.50    0.05    --  -76.00 -66.00-107.04   52
154  \w    -86.00 -61.00   0.50    0.05    --  -80.00 -66.00  -8.39   50
155  \w   -164.00-138.00   0.50    0.05    --  -96.00 -65.00 -12.13   52
156  \w    -84.00 -58.00   0.50    0.05    --  -76.00 -65.00 159.31   52
157  \w   -125.00 -76.00   0.50    0.05    --  -51.11-128.00 129.00   98
158  \w   -161.00 -76.00   0.50    0.05    --  -87.86-128.00 129.00  170
159  \w   -124.00 -67.00   0.50    0.05    --  -51.11-143.00 -40.00  114
160  \w   -161.00 -67.00   0.50    0.05    --  -87.86-143.00 -40.00  188
;
_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      -0.0082814000
_diffrn_orient_matrix_UB_12      0.0682673000
_diffrn_orient_matrix_UB_13      0.0145873000
_diffrn_orient_matrix_UB_21      -0.0134215000
_diffrn_orient_matrix_UB_22      -0.0163305000
_diffrn_orient_matrix_UB_23      0.0746581000
_diffrn_orient_matrix_UB_31      0.0898794000
_diffrn_orient_matrix_UB_32      0.0038831000
_diffrn_orient_matrix_UB_33      0.0577965000
_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  0.0788
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            291494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_min         2.617
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.291
_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    1.118
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.716
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12802
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+4.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11608
_reflns_number_total             12802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00276e3.cif
_cod_data_source_block           dippAmpOMeAlH2_4-Al
_cod_depositor_comments
'Adding full bibliography for 7720566--7720581.cif.'
_cod_database_code               7720581
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C11 H10 N O'
_cell_oxdiff_angle_alpha         89.9965(6)
_cell_oxdiff_angle_beta          117.8445(8)
_cell_oxdiff_angle_gamma         90.0240(6)
_cell_oxdiff_length_a            19.09302(13)
_cell_oxdiff_length_b            21.91395(16)
_cell_oxdiff_length_c            18.23704(14)
_cell_oxdiff_measurement_reflns_used 98544
_cell_oxdiff_volume              6746.98(8)
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.617
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name exp_56_DVT-444_full_exp.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C78-C72
 1.51 with sigma of 0.02
 C72-C77 = C72-C73 = C76-C75
 1.39 with sigma of 0.02
 C77-C76 = C75-C74 = C74-C73
 1.38 with sigma of 0.02
 C78-C77 = C78-C73
 2.52 with sigma of 0.04
 C72-C76
 2.42 with sigma of 0.04
 C72-C74
 2.41 with sigma of 0.04
 C77-C75
 2.39 with sigma of 0.04
 C76-C74 = C75-C73
 2.4 with sigma of 0.04
 C72-C77 \\sim C77-C76 \\sim C76-C75 \\sim C75-C74 \\sim C74-C73 \\sim C73-C72
 with sigma of 0.02
 C72-C74 \\sim C72-C76 \\sim C73-C75 \\sim C77-C73 \\sim C76-C74 \\sim C77-C75
 with sigma of 0.04
 C78-C73 \\sim C78-C77
 with sigma of 0.04
3. Restrained planarity
 C78, C72, C77, C76, C75, C74, C73
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C78 \\sim C72 \\sim C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C76) = Uanis(C72) = Uanis(C74) = Uanis(C73) = Uanis(C77) = Uanis(C78) =
Uanis(C75)
5. Rigid body (RIGU) restrains
 C78, C72, C77, C76, C75, C74, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C78(0.5) H78a(0.5) H78b(0.5) H78c(0.5) C72(0.5) C77(0.5) H77(0.5)
 C76(0.5) H76(0.5) C75(0.5) H75(0.5) C74(0.5) H74(0.5) C73(0.5) H73(0.5)
7.a Ternary CH refined with riding coordinates:
 C47(H47), C50(H50), C18(H18), C59(H59), C30(H30), C15(H15), C27(H27), C62(H62)
7.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C43(H43), C6(H6), C7(H7), C11(H11), C13(H13), C44(H44), C36(H36),
 C3(H3), C57(H57), C39(H39), C35(H35), C38(H38), C56(H56), C12(H12), C25(H25),
 C4(H4), C55(H55), C24(H24), C23(H23), C68(H68), C69(H69), C67(H67), C70(H70),
 C66(H66), C77(H77), C76(H76), C75(H75), C74(H74), C73(H73)
7.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C8(H8a,H8b,H8c), C40(H40a,H40b,H40c), C17(H17a,H17b,H17c), C16(H16a,
 H16b,H16c), C64(H64a,H64b,H64c), C52(H52a,H52b,H52c), C28(H28a,H28b,H28c),
 C29(H29a,H29b,H29c), C63(H63a,H63b,H63c), C51(H51a,H51b,H51c), C60(H60a,H60b,
 H60c), C32(H32a,H32b,H32c), C31(H31a,H31b,H31c), C61(H61a,H61b,H61c), C71(H71a,
 H71b,H71c), C78(H78a,H78b,H78c)
;
_shelx_res_checksum              37039
_shelx_hkl_checksum              1682
_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 5.528
_oxdiff_exptl_absorpt_empirical_full_min 0.398