#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:13:12 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305395 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720579
loop_
_publ_author_name
'de Vere-Tucker, Matthew'
'Squire, Imogen'
'Tritto, Michelangelo'
'Anandkar, Rohil'
'Syeda, Tayyibah'
'Uthayan, Divia'
'Aguila, Gabrielle'
'Silva de Moraes, Lygia'
'Bakewell, Clare'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00 104.00   0.50    0.90    --   49.49-125.00 126.00  196
  2  ω     20.00 118.00   0.50    0.90    --   49.49-147.00 -39.00  196
  3  ω   -123.00 -64.00   0.50    0.90    --  -51.24-147.00 -39.00  118
  4  ω   -105.00   0.00   0.50    0.90    --  -51.24 125.00-155.00  210
  5  ω   -125.00 -78.00   0.50    0.90    --  -51.24-125.00 126.00   94
  6  ω   -119.00 -14.00   0.50    0.90    --  -51.24 147.00  10.00  210
  7  ω   -160.00 -64.00   0.50    0.90    --  -87.86-147.00 -39.00  192
  8  ω   -110.00 -14.00   0.50    0.90    --  -87.86 125.00-155.00  192
  9  ω   -161.00 -78.00   0.50    0.90    --  -87.86-125.00 126.00  166
 10  ω   -124.00 -16.00   0.50    0.90    --  -87.86 147.00  10.00  216
 11  ω     70.00 168.00   0.50    0.90    --   95.64 147.00  10.00  196
 12  ω     84.00 169.00   0.50    0.90    --   95.64 125.00-155.00  170
 13  ω     24.00 125.00   0.50    0.90    --   95.64-147.00 -39.00  202
 14  ω     22.00 111.00   0.50    0.90    --   95.64-125.00 126.00  178
 15  ω    -55.00 -14.00   0.50    0.90    --    4.00 133.00  43.02   82
 16  ω     -4.00  22.00   0.50    0.90    --   28.00  81.00-133.62   52
 17  ω     -2.00  24.00   0.50    0.90    --   28.00  78.00  92.02   52
 18  ω     -2.00  25.00   0.50    0.90    --   28.00  77.00   4.40   54
 19  ω     -4.00  22.00   0.50    0.90    --   28.00  81.00  30.54   52
 20  ω     -2.00  24.00   0.50    0.90    --   28.00  78.00-179.19   52
 21  ω     13.00  39.00   0.50    0.90    --   32.00  66.00 107.72   52
 22  ω     13.00  39.00   0.50    0.90    --   32.00  66.00 -80.60   52
 23  ω     13.00  39.00   0.50    0.90    --   32.00  66.00  15.93   52
 24  ω     22.00  53.00   0.50    0.90    --   36.00  59.00 -52.27   62
 25  ω     20.00  46.00   0.50    0.90    --   36.00  62.00  49.52   52
 26  ω     20.00  46.00   0.50    0.90    --   36.00  62.00-128.00   52
 27  ω     20.00  46.00   0.50    0.90    --   36.00  62.00  15.56   52
 28  ω     20.00  46.00   0.50    0.90    --   36.00  62.00  96.29   52
 29  ω     20.00  46.00   0.50    0.90    --   36.00  62.00 174.39   52
 30  ω   -120.00 -31.00   0.50    0.90    --  -44.00 -56.00-148.69  178
 31  ω    -63.00 -37.00   0.50    0.90    --  -48.00 -54.00 -51.81   52
 32  ω     38.00  64.00   0.50    0.90    --   49.49  56.00 120.92   52
 33  ω    -72.00 -41.00   0.50    0.90    --  -52.00 -55.00  69.40   62
 34  ω    -65.00 -39.00   0.50    0.90    --  -52.00 -56.00-174.65   52
 35  ω    -82.00 -45.00   0.50    0.90    --  -56.00 -53.00  46.37   74
 36  ω    -78.00 -43.00   0.50    0.90    --  -56.00 -56.00-103.23   70
 37  ω    -81.00 -43.00   0.50    0.90    --  -56.00 -56.00-138.02   76
 38  ω    -74.00 -43.00   0.50    0.90    --  -56.00 -56.00   7.66   62
 39  ω    -70.00 -44.00   0.50    0.90    --  -56.00 -56.00 147.72   52
 40  ω    -83.00 -46.00   0.50    0.90    --  -56.00 -56.00 -55.95   74
 41  ω    -80.00 -45.00   0.50    0.90    --  -56.00 -55.00 121.56   70
 42  ω    -68.00 -43.00   0.50    0.90    --  -56.00 -56.00 103.31   50
 43  ω    -75.00 -49.00   0.50    0.90    --  -60.00 -55.00 172.97   52
 44  ω    -82.00 -49.00   0.50    0.90    --  -60.00 -54.00  24.00   66
 45  ω    -78.00 -52.00   0.50    0.90    --  -64.00 -55.00 -74.06   52
 46  ω   -141.00-115.00   0.50    0.90    --  -68.00 -56.00 -20.73   52
 47  ω    -90.00 -56.00   0.50    0.90    --  -68.00 -55.00   4.69   68
 48  ω    -85.00 -59.00   0.50    0.90    --  -68.00 -52.00  50.28   52
 49  ω    -83.00 -58.00   0.50    0.90    --  -68.00 -55.00 110.47   50
 50  ω    -83.00 -57.00   0.50    0.90    --  -68.00 -55.00-136.72   52
 51  ω    -81.00 -55.00   0.50    0.90    --  -68.00 -56.00 -20.73   52
 52  ω    -89.00 -62.00   0.50    0.90    --  -72.00 -54.00  -1.36   54
 53  ω    -86.00 -60.00   0.50    0.90    --  -72.00 -56.00-162.44   52
 54  ω    -87.00 -61.00   0.50    0.90    --  -72.00 -54.00-152.91   52
 55  ω    -94.00 -63.00   0.50    0.90    --  -76.00 -56.00 -76.32   62
 56  ω    -93.00 -63.00   0.50    0.90    --  -76.00 -56.00 -37.23   60
 57  ω    -90.00 -63.00   0.50    0.90    --  -76.00 -56.00 -20.28   54
 58  ω    -89.00 -63.00   0.50    0.90    --  -76.00 -56.00 163.65   52
 59  ω    -96.00 -63.00   0.50    0.90    --  -76.00 -56.00 104.59   66
 60  ω   -151.00-125.00   0.50    0.90    --  -76.00 -56.00 -37.23   52
 61  ω    -88.00 -63.00   0.50    0.90    --  -76.00 -56.00 -95.18   50
 62  ω    -91.00 -66.00   0.50    0.90    --  -76.00 -51.00 -65.99   50
 63  ω    -98.00 -63.00   0.50    0.90    --  -76.00 -56.00  84.60   70
 64  ω    -89.00 -63.00   0.50    0.90    --  -76.00 -56.00 145.68   52
 65  ω    -94.00 -65.00   0.50    0.90    --  -76.00 -54.00 130.85   58
 66  ω    -99.00 -68.00   0.50    0.90    --  -80.00 -55.00  51.11   62
 67  ω    -96.00 -70.00   0.50    0.90    --  -80.00 -52.00-115.12   52
 68  ω   -102.00 -68.00   0.50    0.90    --  -80.00 -55.00  30.02   68
 69  ω   -106.00 -73.00   0.50    0.90    --  -84.00 -53.00 177.32   66
 70  ω   -101.00 -72.00   0.50    0.90    --  -84.00 -55.00-163.55   58
 71  ω   -105.00 -75.00   0.50    0.90    --  -88.00 -56.00 -78.89   60
 72  ω   -103.00 -77.00   0.50    0.90    --  -88.00 -56.00 172.01   52
 73  ω   -107.00 -81.00   0.50    0.90    --  -92.00 -54.00 -15.07   52
 74  ω   -105.00 -80.00   0.50    0.90    --  -92.00 -55.00 -58.48   50
 75  ω   -162.00-136.00   0.50    0.90    --  -92.00 -55.00 -58.48   52
 76  ω   -105.00 -79.00   0.50    0.90    --  -92.00 -56.00  30.80   52
 77  ω    110.00 160.00   0.50    0.90    --   95.64 125.00 -60.00  100
 78  ω    146.00 171.00   0.50    0.90    --   95.64  61.00   0.00   50
 79  ω     91.00 125.00   0.50    0.90    --   95.64  61.00   0.00   68
 80  ω     39.00 111.00   0.50    0.90    --   95.64-125.00  90.00  144
 81  ω    100.00 143.00   0.50    0.90    --   95.64  77.00 -60.00   86
 82  ω     83.00 111.00   0.50    0.90    --   95.64-125.00-180.00   56
 83  ω     40.00 111.00   0.50    0.90    --   95.64-125.00   0.00  142
 84  ω     41.00  74.00   0.50    0.90    --   95.64-125.00-180.00   66
 85  ω   -165.00-139.00   0.50    0.90    --  -96.00 -55.00-120.32   52
 86  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 -27.89   50
 87  ω   -170.00-134.00   0.50    0.90    --  -96.00 -57.00 120.58   72
 88  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -58.00 100.25   52
 89  ω   -110.00 -83.00   0.50    0.90    --  -96.00 -56.00  50.92   54
 90  ω   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00-130.46   52
 91  ω   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00 120.58   52
 92  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 164.79   50
 93  ω   -113.00 -83.00   0.50    0.90    --  -96.00 -56.00 -41.00   60
 94  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -57.00   4.16   50
 95  ω   -112.00 -87.00   0.50    0.90    --  -96.00 -59.00 131.75   50
 96  ω   -109.00 -83.00   0.50    0.90    --  -96.00 -56.00-142.20   52
 97  ω   -171.00-124.00   0.50    0.90    --  -96.00 -56.00 -41.00   94
 98  ω   -169.00-124.00   0.50    0.90    --  -96.00 -56.00-142.20   90
 99  ω   -170.00-128.00   0.50    0.90    --  -96.00 -54.00 145.92   84
100  ω   -115.00 -84.00   0.50    0.90    --  -96.00 -56.00-150.96   62
101  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -58.00  -8.41   52
102  ω   -172.00-146.00   0.50    0.90    --  -96.00 -56.00-150.96   52
103  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 138.27   50
104  ω   -110.00 -83.00   0.50    0.90    --  -96.00 -56.00  38.18   54
105  ω   -170.00-136.00   0.50    0.90    --  -96.00 -56.00  38.18   68
106  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -54.00 145.92   52
107  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -57.00  22.92   50
108  ω   -171.00-132.00   0.50    0.90    --  -96.00 -59.00 -83.44   78
109  ω   -110.00 -84.00   0.50    0.90    --  -96.00 -55.00  13.34   52
110  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00  63.39   50
111  ω   -172.00-146.00   0.50    0.90    --  -96.00 -56.00  63.39   52
112  ω   -114.00 -88.00   0.50    0.90    --  -96.00 -59.00 -68.66   52
113  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -57.00 -91.79   52
114  ω   -112.00 -87.00   0.50    0.90    --  -96.00 -59.00 -83.44   50
115  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -58.00-110.23   52
116  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -56.00 -58.66   50
117  ω   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00 107.42   52
118  ω   -108.00 -83.00   0.50    0.90    --  -96.00 -57.00  86.71   50
119  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -57.00 156.90   52
120  ω   -109.00 -84.00   0.50    0.90    --  -96.00 -55.00  76.40   50
121  ω   -111.00 -84.00   0.50    0.90    --  -96.00 -57.00-167.01   54
122  ω   -109.00 -83.00   0.50    0.90    --  -96.00 -57.00 172.82   52
123  ω   -111.00 -85.00   0.50    0.90    --  -96.00 -53.00-176.49   52
124  ω   -172.00-146.00   0.50    0.90    --  -96.00 -53.00-176.49   52
125  ω   -112.00 -84.00   0.50    0.90    --  -96.00 -55.00-120.32   56
126  ω   -171.00-142.00   0.50    0.90    --  -96.00 -57.00  86.71   58
127  ω     66.00  96.00   0.50    0.90    --  100.00  16.00  32.15   60
128  ω     33.00  95.00   0.50    0.90    --  101.75  -2.00 137.38  124
129  ω    106.00 145.00   0.50    0.90    --  101.75  13.00-158.43   78
130  ω     60.00 101.00   0.50    0.90    --  101.75  13.00-158.43   82
131  ω     33.00  82.00   0.50    0.90    --  101.75 -85.00 106.35   98
132  ω     78.00 106.00   0.50    0.90    --  101.75 -90.00 161.79   56
133  ω     65.00 175.00   0.50    0.90    --  101.75  15.00 -38.54  220
134  ω     78.00 149.00   0.50    0.90    --  101.75  -2.00 -83.23  142
135  ω     41.00  67.00   0.50    0.90    --  101.75  -2.00 -83.23   52
136  ω     34.00  73.00   0.50    0.90    --  101.75 -83.00  26.16   78
137  ω     33.00  73.00   0.50    0.90    --  101.75 -90.00 161.79   80
138  ω    121.00 148.00   0.50    0.90    --  101.75  -2.00  23.57   54
139  ω     34.00  59.00   0.50    0.90    --  101.75 -83.00-167.95   50
140  ω     33.00  94.00   0.50    0.90    --  101.75 -86.00 -72.74  122
141  ω     33.00  97.00   0.50    0.90    --  101.75 -87.00 129.41  128
142  ω     83.00 114.00   0.50    0.90    --  101.75  -2.00  23.57   62
143  ω     33.00 104.00   0.50    0.90    --  101.75 -90.00 -45.35  142
144  ω    136.00 176.00   0.50    0.90    --  101.75  15.00 150.44   80
145  ω     32.00  57.00   0.50    0.90    --  101.75 -75.00 129.29   50
146  ω     67.00 118.00   0.50    0.90    --  101.75  15.00 150.44  102
147  ω     43.00  68.00   0.50    0.90    --  101.75  -2.00  23.57   50
148  ω     80.00 108.00   0.50    0.90    --  101.75 -84.00 -10.65   56
149  ω     37.00  73.00   0.50    0.90    --  101.75 -77.00   2.72   72
150  ω     33.00  70.00   0.50    0.90    --  101.75 -84.00 -10.65   74
151  ω     36.00  77.00   0.50    0.90    --  101.75 -81.00-159.51   82
152  ω     32.00  67.00   0.50    0.90    --  101.75 -76.00-116.36   70
153  ω     33.00  85.00   0.50    0.90    --  101.75 -79.00 164.97  104
154  ω     83.00 108.00   0.50    0.90    --  101.75 -87.00 -32.90   50
155  ω     39.00  74.00   0.50    0.90    --  101.75 -77.00  71.57   70
156  ω     83.00 108.00   0.50    0.90    --  101.75 -86.00-132.43   50
157  ω     33.00  69.00   0.50    0.90    --  101.75 -86.00-132.43   72
158  ω     33.00  66.00   0.50    0.90    --  101.75 -87.00 -32.90   66
159  ω     77.00 111.00   0.50    0.90    --  101.75 -84.00  57.38   68
160  ω     33.00  74.00   0.50    0.90    --  101.75 -84.00  57.38   82
161  ω     33.00  60.00   0.50    0.90    --  101.75 -76.00 -72.68   54
162  ω    136.00 177.00   0.50    0.90    --  101.75  15.00  65.48   82
163  ω     65.00 105.00   0.50    0.90    --  101.75  15.00  65.48   80
164  ω     62.00 105.00   0.50    0.90    --  101.75  15.00 109.88   86
165  ω    151.00 177.00   0.50    0.90    --  101.75  15.00 -82.83   52
166  ω     64.00 107.00   0.50    0.90    --  101.75  15.00 -82.83   86
167  ω    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       'ω 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/[σ²(Fo²)+(0.0526P)²+6.2908P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.71795(5) 0.44363(7) 0.64670(3) 0.0205(2) Uani 1 1 d . . . . .
H1 H 0.709579 0.463835 0.671828 0.025 Uiso 0.57(2) 1 calc R U P . .
N2 N 0.61258(6) 0.55201(8) 0.61018(3) 0.0222(2) Uani 1 1 d . . . . .
H2 H 0.572300 0.565240 0.586402 0.027 Uiso 0.43(2) 1 calc R U P . .
C1 C 0.66265(6) 0.47426(8) 0.60885(3) 0.0179(2) Uani 1 1 d . . . . .
C2 C 0.65283(7) 0.42124(9) 0.56420(4) 0.0210(2) Uani 1 1 d . . . . .
C3 C 0.70824(7) 0.44056(9) 0.54150(4) 0.0239(2) Uani 1 1 d . . . . .
C14 C 0.78796(7) 0.38331(9) 0.65195(4) 0.0231(2) Uani 1 1 d . . . . .
C26 C 0.62340(7) 0.61489(9) 0.65006(4) 0.0259(2) Uani 1 1 d . . . . .
C8 C 0.77689(7) 0.51831(9) 0.55867(4) 0.0246(2) Uani 1 1 d . . . . .
H8 H 0.779135 0.541094 0.589707 0.030 Uiso 1 1 calc R U . . .
C31 C 0.60731(7) 0.57057(10) 0.68787(4) 0.0270(3) Uani 1 1 d . . . . .
C19 C 0.78742(8) 0.27139(10) 0.64316(4) 0.0299(3) Uani 1 1 d . . . . .
C15 C 0.85895(7) 0.44019(11) 0.67076(4) 0.0309(3) Uani 1 1 d . . . . .
C10 C 0.76426(8) 0.62104(10) 0.52929(4) 0.0308(3) Uani 1 1 d . . . . .
H10A H 0.762730 0.600943 0.498734 0.046 Uiso 1 1 calc R U . . .
H10B H 0.807391 0.672240 0.541728 0.046 Uiso 1 1 calc R U . . .
H10C H 0.714612 0.655491 0.528654 0.046 Uiso 1 1 calc R U . . .
C35 C 0.57465(7) 0.45608(10) 0.68664(4) 0.0299(3) Uani 1 1 d . . . . .
H35 H 0.591320 0.414339 0.663657 0.036 Uiso 1 1 calc R U . . .
C7 C 0.58654(8) 0.35569(10) 0.54464(4) 0.0310(3) Uani 1 1 d . . . . .
C23 C 0.71292(9) 0.20465(10) 0.62899(4) 0.0328(3) Uani 1 1 d . . . . .
H23 H 0.667614 0.256307 0.621489 0.039 Uiso 1 1 calc R U . . .
C11 C 0.52191(8) 0.33805(12) 0.56624(4) 0.0371(3) Uani 1 1 d D . . . .
H11 H 0.537555 0.370620 0.596978 0.045 Uiso 0.484(6) 1 calc R U P A 1
H11A H 0.545805 0.354503 0.598846 0.045 Uiso 0.516(6) 1 calc R U P A 2
C4 C 0.69763(9) 0.39131(10) 0.50001(4) 0.0360(3) Uani 1 1 d . . . . .
H4 H 0.734918 0.403577 0.484502 0.043 Uiso 1 1 calc R U . . .
C30 C 0.61769(8) 0.63702(11) 0.72537(4) 0.0348(3) Uani 1 1 d . . . . .
H30 H 0.607433 0.608163 0.751184 0.042 Uiso 1 1 calc R U . . .
C20 C 0.85738(8) 0.55881(12) 0.68414(4) 0.0352(3) Uani 1 1 d . . . . .
H20 H 0.810833 0.593241 0.662096 0.042 Uiso 1 1 calc R U . . .
C9 C 0.85550(8) 0.46500(12) 0.56104(5) 0.0385(3) Uani 1 1 d . . . . .
H9A H 0.862523 0.398849 0.579391 0.058 Uiso 1 1 calc R U . . .
H9B H 0.898198 0.516119 0.574517 0.058 Uiso 1 1 calc R U . . .
H9C H 0.855977 0.445986 0.530716 0.058 Uiso 1 1 calc R U . . .
C27 C 0.64788(11) 0.72331(11) 0.65002(5) 0.0432(4) Uani 1 1 d D . . . .
C29 C 0.64251(10) 0.74378(12) 0.72592(5) 0.0433(4) Uani 1 1 d . . . . .
H29 H 0.649463 0.787526 0.751890 0.052 Uiso 1 1 calc R U . . .
C22 C 0.84535(9) 0.56718(14) 0.73047(5) 0.0451(4) Uani 1 1 d . . . . .
H22A H 0.890273 0.534643 0.753042 0.068 Uiso 1 1 calc R U . . .
H22B H 0.797462 0.528225 0.730174 0.068 Uiso 1 1 calc R U . . .
H22C H 0.840630 0.644024 0.737816 0.068 Uiso 1 1 calc R U . . .
C18 C 0.85996(10) 0.21961(13) 0.65070(5) 0.0482(4) Uani 1 1 d . . . . .
H18 H 0.860945 0.144180 0.644023 0.058 Uiso 1 1 calc R U . . .
C24 C 0.70724(11) 0.13226(12) 0.66796(5) 0.0463(4) Uani 1 1 d . . . . .
H24A H 0.750389 0.079578 0.675478 0.069 Uiso 1 1 calc R U . . .
H24B H 0.657172 0.093199 0.659072 0.069 Uiso 1 1 calc R U . . .
H24C H 0.710538 0.177849 0.694182 0.069 Uiso 1 1 calc R U . . .
C6 C 0.57910(11) 0.30833(13) 0.50304(5) 0.0484(4) Uani 1 1 d . . . . .
H6 H 0.535088 0.263366 0.489514 0.058 Uiso 1 1 calc R U . . .
C16 C 0.92907(8) 0.38388(15) 0.67804(5) 0.0474(4) Uani 1 1 d . . . . .
H16 H 0.977291 0.421120 0.690480 0.057 Uiso 1 1 calc R U . . .
C25 C 0.70736(12) 0.13681(11) 0.58714(5) 0.0496(4) Uani 1 1 d . . . . .
H25A H 0.709089 0.185238 0.562561 0.074 Uiso 1 1 calc R U . . .
H25B H 0.658014 0.096015 0.578454 0.074 Uiso 1 1 calc R U . . .
H25C H 0.751428 0.085714 0.593591 0.074 Uiso 1 1 calc R U . . .
C28 C 0.65711(12) 0.78636(12) 0.68846(5) 0.0515(4) Uani 1 1 d . . . . .
H28 H 0.673754 0.859969 0.688806 0.062 Uiso 1 1 calc R U . . .
C5 C 0.63425(12) 0.32529(12) 0.48105(5) 0.0500(4) Uani 1 1 d . . . . .
H5 H 0.628366 0.291435 0.452917 0.060 Uiso 1 1 calc R U . . .
C37 C 0.60473(12) 0.39410(13) 0.73065(5) 0.0514(4) Uani 1 1 d . . . . .
H37A H 0.662092 0.391795 0.739924 0.077 Uiso 1 1 calc R U . . .
H37B H 0.584023 0.319605 0.726611 0.077 Uiso 1 1 calc R U . . .
H37C H 0.587467 0.430987 0.753761 0.077 Uiso 1 1 calc R U . . .
C36 C 0.48499(9) 0.46109(14) 0.67038(7) 0.0539(5) Uani 1 1 d . . . . .
H36A H 0.466458 0.502694 0.691893 0.081 Uiso 1 1 calc R U . . .
H36B H 0.463668 0.386979 0.667847 0.081 Uiso 1 1 calc R U . . .
H36C H 0.467484 0.496813 0.641005 0.081 Uiso 1 1 calc R U . . .
C17 C 0.92968(10) 0.27422(16) 0.66741(6) 0.0568(5) Uani 1 1 d . . . . .
H17 H 0.977939 0.237163 0.671655 0.068 Uiso 1 1 calc R U . . .
C21 C 0.92945(10) 0.62473(17) 0.68333(6) 0.0581(5) Uani 1 1 d . . . . .
H21A H 0.920695 0.702023 0.688107 0.087 Uiso 1 1 calc R U . . .
H21B H 0.938452 0.615486 0.654193 0.087 Uiso 1 1 calc R U . . .
H21C H 0.975343 0.598862 0.707168 0.087 Uiso 1 1 calc R U . . .
C32 C 0.6498(2) 0.7766(2) 0.60551(9) 0.0392(4) Uani 0.612(3) 1 d D . P B 1
H32 H 0.641149 0.718097 0.582277 0.047 Uiso 0.612(3) 1 calc R U P B 1
C12 C 0.5089(3) 0.2081(5) 0.56919(17) 0.0406(5) Uani 0.484(6) 1 d D . P A 1
H12A H 0.494172 0.176708 0.538983 0.061 Uiso 0.484(6) 1 calc R U P A 1
H12B H 0.467068 0.194656 0.582686 0.061 Uiso 0.484(6) 1 calc R U P A 1
H12C H 0.557519 0.174272 0.587695 0.061 Uiso 0.484(6) 1 calc R U P A 1
C13 C 0.4505(3) 0.3893(4) 0.53840(14) 0.0406(5) Uani 0.484(6) 1 d D . P A 1
H13A H 0.459617 0.467491 0.535924 0.061 Uiso 0.484(6) 1 calc R U P A 1
H13B H 0.408571 0.378654 0.552052 0.061 Uiso 0.484(6) 1 calc R U P A 1
H13C H 0.435218 0.356304 0.508475 0.061 Uiso 0.484(6) 1 calc R U P A 1
C34 C 0.73261(19) 0.8228(2) 0.61334(10) 0.0392(4) Uani 0.612(3) 1 d D . P B 1
H34A H 0.736603 0.854538 0.585389 0.059 Uiso 0.612(3) 1 calc R U P B 1
H34B H 0.771132 0.764116 0.623083 0.059 Uiso 0.612(3) 1 calc R U P B 1
H34C H 0.742888 0.879307 0.636559 0.059 Uiso 0.612(3) 1 calc R U P B 1
C33 C 0.58699(18) 0.8638(2) 0.58817(8) 0.0392(4) Uani 0.612(3) 1 d D . P B 1
H33A H 0.593949 0.921660 0.610618 0.059 Uiso 0.612(3) 1 calc R U P B 1
H33B H 0.535059 0.830889 0.582556 0.059 Uiso 0.612(3) 1 calc R U P B 1
H33C H 0.591656 0.894613 0.560223 0.059 Uiso 0.612(3) 1 calc R U P B 1
C33A C 0.6146(3) 0.8336(3) 0.58303(13) 0.0392(4) Uani 0.388(3) 1 d D . P B 2
H33D H 0.605719 0.899193 0.598706 0.059 Uiso 0.388(3) 1 calc R U P B 2
H33E H 0.567042 0.788814 0.574712 0.059 Uiso 0.388(3) 1 calc R U P B 2
H33F H 0.627452 0.854752 0.555917 0.059 Uiso 0.388(3) 1 calc R U P B 2
C32A C 0.6827(3) 0.7680(3) 0.61397(14) 0.0392(4) Uani 0.388(3) 1 d D . P B 2
H32A H 0.692110 0.704254 0.596382 0.047 Uiso 0.388(3) 1 calc R U P B 2
C34A C 0.7579(3) 0.8353(3) 0.62800(15) 0.0392(4) Uani 0.388(3) 1 d D . P B 2
H34D H 0.749509 0.901070 0.643696 0.059 Uiso 0.388(3) 1 calc R U P B 2
H34E H 0.772223 0.856002 0.601309 0.059 Uiso 0.388(3) 1 calc R U P B 2
H34F H 0.800114 0.791864 0.648010 0.059 Uiso 0.388(3) 1 calc R U P B 2
C13A C 0.4529(3) 0.4269(4) 0.54747(14) 0.0406(5) Uani 0.516(6) 1 d D . P A 2
H13D H 0.474649 0.500532 0.554064 0.061 Uiso 0.516(6) 1 calc R U P A 2
H13E H 0.412209 0.415946 0.562017 0.061 Uiso 0.516(6) 1 calc R U P A 2
H13F H 0.430135 0.418140 0.514973 0.061 Uiso 0.516(6) 1 calc R U P A 2
C12A C 0.4857(2) 0.2283(4) 0.56395(16) 0.0406(5) Uani 0.516(6) 1 d D . P A 2
H12D H 0.458751 0.209800 0.532589 0.061 Uiso 0.516(6) 1 calc R U P A 2
H12E H 0.447996 0.228666 0.580957 0.061 Uiso 0.516(6) 1 calc R U P A 2
H12F H 0.526616 0.174190 0.576805 0.061 Uiso 0.516(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0799
1 2 0 0.1046
-1 -2 0 0.0609
11 2 -6 0.1255
11 -2 -7 0.1315
0 -8 -2 0.1017
1 0 19 0.1063
5 -4 12 0.1454
5 -6 -12 0.0983
-5 5 15 0.0683
-1 0 -19 0.0352
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 115.3 . . ?
C1 N1 C14 129.34(9) . . ?
C14 N1 H1 115.3 . . ?
C1 N2 H2 119.8 . . ?
C1 N2 C26 120.33(9) . . ?
C26 N2 H2 119.8 . . ?
N1 C1 C2 122.97(9) . . ?
N2 C1 N1 119.99(10) . . ?
N2 C1 C2 117.02(9) . . ?
C3 C2 C1 119.76(10) . . ?
C3 C2 C7 120.53(10) . . ?
C7 C2 C1 119.67(10) . . ?
C2 C3 C8 123.20(10) . . ?
C4 C3 C2 118.78(11) . . ?
C4 C3 C8 117.91(11) . . ?
C19 C14 N1 122.31(11) . . ?
C19 C14 C15 121.18(11) . . ?
C15 C14 N1 116.23(11) . . ?
C31 C26 N2 121.13(11) . . ?
C27 C26 N2 118.09(11) . . ?
C27 C26 C31 120.74(11) . . ?
C3 C8 H8 107.9 . . ?
C3 C8 C10 110.33(10) . . ?
C3 C8 C9 112.48(11) . . ?
C10 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C9 C8 C10 110.14(10) . . ?
C26 C31 C35 120.77(11) . . ?
C30 C31 C26 118.20(12) . . ?
C30 C31 C35 120.92(11) . . ?
C14 C19 C23 122.75(11) . . ?
C14 C19 C18 117.46(14) . . ?
C18 C19 C23 119.68(13) . . ?
C14 C15 C20 119.91(11) . . ?
C16 C15 C14 118.50(14) . . ?
C16 C15 C20 121.55(13) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C31 C35 H35 107.1 . . ?
C31 C35 C37 114.33(12) . . ?
C31 C35 C36 109.19(11) . . ?
C37 C35 H35 107.1 . . ?
C37 C35 C36 111.57(13) . . ?
C36 C35 H35 107.1 . . ?
C2 C7 C11 122.82(11) . . ?
C6 C7 C2 118.10(12) . . ?
C6 C7 C11 119.04(12) . . ?
C19 C23 H23 107.9 . . ?
C19 C23 C24 110.23(12) . . ?
C19 C23 C25 111.52(12) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 111.26(11) . . ?
C7 C11 H11 110.0 . . ?
C7 C11 H11A 106.1 . . ?
C7 C11 C12 107.9(2) . . ?
C7 C11 C13A 110.08(16) . . ?
C12 C11 H11 110.0 . . ?
C13 C11 C7 108.79(18) . . ?
C13 C11 H11 110.0 . . ?
C13 C11 C12 110.14(19) . . ?
C13A C11 H11A 106.1 . . ?
C12A C11 C7 119.1(2) . . ?
C12A C11 H11A 106.1 . . ?
C12A C11 C13A 108.58(19) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.25(13) . . ?
C5 C4 H4 119.4 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.64(12) . . ?
C29 C30 H30 119.2 . . ?
C15 C20 H20 107.2 . . ?
C15 C20 C22 110.19(11) . . ?
C15 C20 C21 114.54(14) . . ?
C22 C20 H20 107.2 . . ?
C21 C20 H20 107.2 . . ?
C21 C20 C22 110.05(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C27 C32 119.64(14) . . ?
C26 C27 C32A 122.22(19) . . ?
C28 C27 C26 118.68(13) . . ?
C28 C27 C32 120.77(15) . . ?
C28 C27 C32A 117.6(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.47(13) . . ?
C28 C29 H29 120.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.23(15) . . ?
C17 C18 H18 118.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.54(13) . . ?
C5 C6 H6 119.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.02(15) . . ?
C17 C16 H16 119.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.27(14) . . ?
C29 C28 H28 119.4 . . ?
C4 C5 C6 119.76(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C17 C16 119.46(13) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C32 H32 108.0 . . ?
C34 C32 C27 107.3(2) . . ?
C34 C32 H32 108.0 . . ?
C33 C32 C27 113.5(2) . . ?
C33 C32 H32 108.0 . . ?
C33 C32 C34 111.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
C27 C32A H32A 107.3 . . ?
C33A C32A C27 103.1(3) . . ?
C33A C32A H32A 107.3 . . ?
C34A C32A C27 119.9(3) . . ?
C34A C32A C33A 111.2(3) . . ?
C34A C32A H32A 107.3 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8800 . ?
N1 C1 1.3462(14) . ?
N1 C14 1.4227(14) . ?
N2 H2 0.8800 . ?
N2 C1 1.3190(14) . ?
N2 C26 1.4294(15) . ?
C1 C2 1.5027(14) . ?
C2 C3 1.4063(16) . ?
C2 C7 1.4107(16) . ?
C3 C8 1.5198(16) . ?
C3 C4 1.3923(17) . ?
C14 C19 1.3997(17) . ?
C14 C15 1.4131(17) . ?
C26 C31 1.4098(17) . ?
C26 C27 1.4006(18) . ?
C8 H8 1.0000 . ?
C8 C10 1.5357(16) . ?
C8 C9 1.5346(17) . ?
C31 C35 1.5176(18) . ?
C31 C30 1.3945(18) . ?
C19 C23 1.513(2) . ?
C19 C18 1.4010(19) . ?
C15 C20 1.517(2) . ?
C15 C16 1.3909(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C37 1.5212(18) . ?
C35 C36 1.532(2) . ?
C7 C11 1.5241(18) . ?
C7 C6 1.3949(18) . ?
C23 H23 1.0000 . ?
C23 C24 1.5371(17) . ?
C23 C25 1.5296(18) . ?
C11 H11 1.0000 . ?
C11 H11A 1.0000 . ?
C11 C12 1.618(5) . ?
C11 C13 1.454(5) . ?
C11 C13A 1.619(5) . ?
C11 C12A 1.486(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.382(2) . ?
C20 H20 1.0000 . ?
C20 C22 1.533(2) . ?
C20 C21 1.5309(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C27 C28 1.3973(19) . ?
C27 C32 1.549(3) . ?
C27 C32A 1.546(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.373(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.382(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28 0.9500 . ?
C5 H5 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C34 1.537(4) . ?
C32 C33 1.527(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A C32A 1.535(6) . ?
C32A H32A 1.0000 . ?
C32A C34A 1.526(6) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -72.22(14) . . . . ?
N1 C1 C2 C7 110.10(13) . . . . ?
N1 C14 C19 C23 -2.21(17) . . . . ?
N1 C14 C19 C18 -178.20(11) . . . . ?
N1 C14 C15 C20 0.11(16) . . . . ?
N1 C14 C15 C16 177.81(11) . . . . ?
N2 C1 C2 C3 109.71(12) . . . . ?
N2 C1 C2 C7 -67.97(14) . . . . ?
N2 C26 C31 C35 -2.62(17) . . . . ?
N2 C26 C31 C30 -178.78(11) . . . . ?
N2 C26 C27 C28 178.68(14) . . . . ?
N2 C26 C27 C32 9.5(2) . . . . ?
N2 C26 C27 C32A -15.4(3) . . . . ?
C1 N1 C14 C19 -72.45(16) . . . . ?
C1 N1 C14 C15 113.54(13) . . . . ?
C1 N2 C26 C31 -74.43(15) . . . . ?
C1 N2 C26 C27 107.77(14) . . . . ?
C1 C2 C3 C8 -3.33(16) . . . . ?
C1 C2 C3 C4 -179.48(11) . . . . ?
C1 C2 C7 C11 1.81(18) . . . . ?
C1 C2 C7 C6 179.60(12) . . . . ?
C2 C3 C8 C10 -108.79(13) . . . . ?
C2 C3 C8 C9 127.80(12) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C7 C11 C12 -127.5(2) . . . . ?
C2 C7 C11 C13 113.0(3) . . . . ?
C2 C7 C11 C13A 92.7(2) . . . . ?
C2 C7 C11 C12A -141.0(2) . . . . ?
C2 C7 C6 C5 -0.6(2) . . . . ?
C3 C2 C7 C11 -175.85(12) . . . . ?
C3 C2 C7 C6 1.94(19) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C14 N1 C1 N2 -162.96(11) . . . . ?
C14 N1 C1 C2 19.02(17) . . . . ?
C14 C19 C23 C24 -106.33(14) . . . . ?
C14 C19 C23 C25 129.56(13) . . . . ?
C14 C19 C18 C17 2.0(2) . . . . ?
C14 C15 C20 C22 82.02(14) . . . . ?
C14 C15 C20 C21 -153.27(12) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C26 N2 C1 N1 9.11(16) . . . . ?
C26 N2 C1 C2 -172.75(10) . . . . ?
C26 C31 C35 C37 144.27(12) . . . . ?
C26 C31 C35 C36 -89.96(14) . . . . ?
C26 C31 C30 C29 0.43(19) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C26 C27 C32 C34 -126.23(19) . . . . ?
C26 C27 C32 C33 109.8(2) . . . . ?
C26 C27 C32A C33A 103.2(3) . . . . ?
C26 C27 C32A C34A -132.6(3) . . . . ?
C8 C3 C4 C5 -176.01(13) . . . . ?
C31 C26 C27 C28 0.9(2) . . . . ?
C31 C26 C27 C32 -168.29(18) . . . . ?
C31 C26 C27 C32A 166.8(3) . . . . ?
C31 C30 C29 C28 0.3(2) . . . . ?
C19 C14 C15 C20 -173.97(11) . . . . ?
C19 C14 C15 C16 3.73(17) . . . . ?
C19 C18 C17 C16 1.1(2) . . . . ?
C15 C14 C19 C23 171.51(11) . . . . ?
C15 C14 C19 C18 -4.48(17) . . . . ?
C15 C16 C17 C18 -2.0(2) . . . . ?
C35 C31 C30 C29 -175.72(13) . . . . ?
C7 C2 C3 C8 174.33(11) . . . . ?
C7 C2 C3 C4 -1.81(17) . . . . ?
C7 C6 C5 C4 -0.8(3) . . . . ?
C23 C19 C18 C17 -174.07(13) . . . . ?
C11 C7 C6 C5 177.27(15) . . . . ?
C4 C3 C8 C10 67.39(14) . . . . ?
C4 C3 C8 C9 -56.03(15) . . . . ?
C30 C31 C35 C37 -39.68(16) . . . . ?
C30 C31 C35 C36 86.09(15) . . . . ?
C30 C29 C28 C27 -0.5(3) . . . . ?
C20 C15 C16 C17 177.24(13) . . . . ?
C27 C26 C31 C35 175.11(13) . . . . ?
C27 C26 C31 C30 -1.04(19) . . . . ?
C18 C19 C23 C24 69.58(15) . . . . ?
C18 C19 C23 C25 -54.53(16) . . . . ?
C6 C7 C11 C12 54.7(2) . . . . ?
C6 C7 C11 C13 -64.8(3) . . . . ?
C6 C7 C11 C13A -85.1(2) . . . . ?
C6 C7 C11 C12A 41.2(3) . . . . ?
C16 C15 C20 C22 -95.61(15) . . . . ?
C16 C15 C20 C21 29.10(17) . . . . ?
C28 C27 C32 C34 64.8(3) . . . . ?
C28 C27 C32 C33 -59.1(3) . . . . ?
C28 C27 C32A C33A -90.7(3) . . . . ?
C28 C27 C32A C34A 33.4(5) . . . . ?
C32 C27 C28 C29 169.0(2) . . . . ?
C32A C27 C28 C29 -166.6(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9986 0.0004 0.9972 -0.0252 -0.1403 -0.0959
0.9999 1.9980 0.0040 0.0381 0.2091 -0.1611
-0.9999 -1.9980 -0.0040 -0.0381 -0.2091 0.1611
11.2537 2.0279 -6.0932 0.2172 0.9181 0.3315
11.1629 -2.2245 -6.7644 0.1442 0.6207 0.7707
0.3396 -7.9390 -1.5444 -0.1280 -0.5200 0.8445
1.3057 -0.1073 18.5339 -0.9432 0.3322 -0.0013
5.0124 -4.1430 11.6005 -0.7449 0.2593 0.6147
5.4701 -6.0434 -11.6318 0.3602 -0.1315 0.9236
-4.5027 5.2988 14.7509 -0.5465 0.1965 -0.8141
-0.9451 -0.2583 -18.7758 0.9416 -0.3319 0.0567
