#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:13:12 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305395 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720581.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_7720581
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         '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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 115.00   0.50    0.05    --   49.24-143.00 -40.00  194
  2  ω     43.00 111.00   0.50    0.05    --   95.64-125.00-150.00  136
  3  ω     23.00 122.00   0.50    0.05    --   95.64-143.00 -40.00  198
  4  ω     33.00 106.00   0.50    0.05    --  101.75 -90.00 -99.68  146
  5  ω     39.00 111.00   0.50    0.05    --   95.64-125.00  30.00  144
  6  ω     80.00 110.00   0.50    0.05    --   95.64-125.00  90.00   60
  7  ω     40.00  66.00   0.50    0.05    --   95.64-125.00  90.00   52
  8  ω     22.00 112.00   0.50    0.05    --   95.64-128.00 129.00  180
  9  ω     34.00  77.00   0.50    0.05    --  101.75 -90.00 100.18   86
 10  ω     33.00  58.00   0.50    0.05    --  101.75 -90.00  66.69   50
 11  ω     34.00  72.00   0.50    0.05    --  101.75 -88.00  70.29   76
 12  ω     81.00 107.00   0.50    0.05    --  101.75 -88.00 128.78   52
 13  ω     33.00  62.00   0.50    0.05    --  101.75 -88.00 128.78   58
 14  ω     80.00 107.00   0.50    0.05    --  101.75 -88.00  70.29   54
 15  ω     33.00  95.00   0.50    0.05    --  101.75 -89.00 -53.01  124
 16  ω     33.00  66.00   0.50    0.05    --  101.75 -89.00-136.91   66
 17  ω     33.00  66.00   0.50    0.05    --  101.75 -87.00-179.88   66
 18  ω     36.00 101.00   0.50    0.05    --  101.75 -89.00-129.87  130
 19  ω     33.00  98.00   0.50    0.05    --  101.75 -88.00 -67.55  130
 20  ω     33.00  67.00   0.50    0.05    --  101.75 -86.00-114.58   68
 21  ω     72.00  98.00   0.50    0.05    --  101.75 -87.00-179.88   52
 22  ω     33.00  86.00   0.50    0.05    --  101.75 -85.00 -90.39  106
 23  ω     33.00  84.00   0.50    0.05    --  101.75 -87.00 -39.88  102
 24  ω     34.00  63.00   0.50    0.05    --  101.75 -85.00 -33.89   58
 25  ω     83.00 109.00   0.50    0.05    --  101.75 -85.00 -33.89   52
 26  ω     72.00  99.00   0.50    0.05    --  101.75 -84.00   6.06   54
 27  ω     33.00  64.00   0.50    0.05    --  101.75 -87.00  84.20   62
 28  ω     33.00  85.00   0.50    0.05    --  101.75 -85.00 162.81  104
 29  ω     34.00 107.00   0.50    0.05    --  101.75 -87.00 143.36  146
 30  ω     33.00  59.00   0.50    0.05    --  101.75 -84.00   6.06   52
 31  ω     34.00  81.00   0.50    0.05    --  101.75 -82.00 -29.58   94
 32  ω     33.00  58.00   0.50    0.05    --  101.75 -84.00-168.96   50
 33  ω     66.00 106.00   0.50    0.05    --  101.75 -84.00-168.96   80
 34  ω    109.00 134.00   0.50    0.05    --  101.75 -82.00 -29.58   50
 35  ω     34.00  61.00   0.50    0.05    --  101.75 -81.00 110.82   54
 36  ω     32.00  57.00   0.50    0.05    --  101.75  -2.00 -51.74   50
 37  ω     33.00  60.00   0.50    0.05    --  101.75 -79.00  24.31   54
 38  ω    105.00 131.00   0.50    0.05    --  101.75 -79.00  24.31   52
 39  ω     35.00  79.00   0.50    0.05    --  101.75 -77.00  32.80   88
 40  ω     32.00  85.00   0.50    0.05    --  101.75 -75.00 -20.80  106
 41  ω     33.00  64.00   0.50    0.05    --  101.75 -77.00-161.40   62
 42  ω     32.00 104.00   0.50    0.05    --  101.75  -2.00  81.21  144
 43  ω    123.00 165.00   0.50    0.05    --  101.75  -2.00 -51.74   84
 44  ω     82.00 169.00   0.50    0.05    --   95.64 128.00-156.00  174
 45  ω     69.00 104.00   0.50    0.05    --  101.75  -2.00 -51.74   70
 46  ω     73.00 169.00   0.50    0.05    --   95.64 143.00  14.00  192
 47  ω    122.00 170.00   0.50    0.05    --  101.75  -2.00 169.97   96
 48  ω     35.00 102.00   0.50    0.05    --  101.75  -2.00 169.97  134
 49  ω     74.00 100.00   0.50    0.05    --  101.75  12.00 150.25   52
 50  ω     25.00  52.00   0.50    0.05    --   56.00  79.00 123.03   54
 51  ω     25.00  52.00   0.50    0.05    --   56.00  79.00  76.02   54
 52  ω     25.00  52.00   0.50    0.05    --   56.00  79.00  59.54   54
 53  ω     25.00  52.00   0.50    0.05    --   56.00  79.00  20.13   54
 54  ω     25.00  52.00   0.50    0.05    --   56.00  79.00 -28.54   54
 55  ω     22.00  52.00   0.50    0.05    --   52.00  78.00 -54.92   60
 56  ω     25.00  52.00   0.50    0.05    --   56.00  79.00 -87.76   54
 57  ω     25.00  52.00   0.50    0.05    --   56.00  79.00-149.40   54
 58  ω     81.00 113.00   0.50    0.05    --   95.64  77.00-150.00   64
 59  ω    126.00 152.00   0.50    0.05    --   95.64  77.00-150.00   52
 60  ω     81.00 170.00   0.50    0.05    --   95.64  61.00  60.00  178
 61  ω     84.00 110.00   0.50    0.05    --   95.64  77.00 120.00   52
 62  ω     69.00  95.00   0.50    0.05    --   64.00  69.00  75.17   52
 63  ω     42.00  68.00   0.50    0.05    --   64.00  69.00  75.17   52
 64  ω     26.00  52.00   0.50    0.05    --   56.00  77.00 166.36   52
 65  ω     82.00 107.00   0.50    0.05    --   95.64  61.00   0.00   50
 66  ω     87.00 123.00   0.50    0.05    --   95.64  61.00 -30.00   72
 67  ω    129.00 170.00   0.50    0.05    --   95.64  61.00   0.00   82
 68  ω     76.00 175.00   0.50    0.05    --  101.75  16.00 107.16  198
 69  ω    138.00 164.00   0.50    0.05    --   95.64  61.00 -30.00   52
 70  ω    146.00 171.00   0.50    0.05    --   95.64  61.00-120.00   50
 71  ω    141.00 177.00   0.50    0.05    --  101.75  15.00-173.23   72
 72  ω     84.00 110.00   0.50    0.05    --   95.64  61.00-120.00   52
 73  ω     90.00 119.00   0.50    0.05    --   95.64  45.00-150.00   58
 74  ω     62.00 111.00   0.50    0.05    --  101.75  15.00-173.23   98
 75  ω     63.00 113.00   0.50    0.05    --  101.75  15.00 -75.10  100
 76  ω    118.00 176.00   0.50    0.05    --  101.75  15.00 -75.10  116
 77  ω    149.00 177.00   0.50    0.05    --  101.75  15.00  17.53   56
 78  ω     69.00 142.00   0.50    0.05    --  101.75  16.00  53.72  146
 79  ω     62.00 115.00   0.50    0.05    --  101.75  15.00  17.53  106
 80  ω     59.00 116.00   0.50    0.05    --  101.75  14.00-121.70  114
 81  ω    122.00 148.00   0.50    0.05    --  101.75  14.00-121.70   52
 82  ω     68.00 120.00   0.50    0.05    --  101.75  15.00 -40.08  104
 83  ω    128.00 175.00   0.50    0.05    --  101.75  12.00 150.25   94
 84  ω     74.00 121.00   0.50    0.05    --   49.24 143.00  14.00   94
 85  ω      6.00  33.00   0.50    0.05    --   40.00  86.00  21.14   54
 86  ω     -2.00  24.00   0.50    0.05    --   36.00  94.00 -34.69   52
 87  ω    -45.00   7.00   0.50    0.05    --    4.00 115.00 -43.45  104
 88  ω     16.00  42.00   0.50    0.05    --   48.00  81.00-115.84   52
 89  ω     16.00  42.00   0.50    0.05    --   48.00  81.00-161.41   52
 90  ω      5.00  31.00   0.50    0.05    --   40.00  88.00 112.81   52
 91  ω    -43.00  -1.00   0.50    0.05    --   12.00 126.00 167.26   84
 92  ω   -117.00 -12.00   0.50    0.05    --  -51.11 143.00  14.00  210
 93  ω   -121.00 -15.00   0.50    0.05    --  -87.86 143.00  14.00  212
 94  ω   -107.00  -2.00   0.50    0.05    --  -51.11 128.00-156.00  210
 95  ω   -112.00 -14.00   0.50    0.05    --  -87.86 128.00-156.00  196
 96  ω   -102.00 -77.00   0.50    0.05    --  -96.00 -65.00 -12.13   50
 97  ω   -101.00 -76.00   0.50    0.05    --  -96.00 -79.00 -77.99   50
 98  ω   -166.00 -74.00   0.50    0.05    --  -96.00 -76.00  59.12  184
 99  ω    -98.00 -73.00   0.50    0.05    --  -96.00 -75.00  48.08   50
100  ω   -102.00 -73.00   0.50    0.05    --  -96.00 -75.00  74.76   58
101  ω   -101.00 -73.00   0.50    0.05    --  -96.00 -75.00 103.27   56
102  ω   -120.00 -75.00   0.50    0.05    --  -51.11 -77.00  90.00   90
103  ω   -102.00 -75.00   0.50    0.05    --  -96.00 -75.00 -18.03   54
104  ω   -165.00-139.00   0.50    0.05    --  -96.00 -74.00  -8.90   52
105  ω   -156.00-116.00   0.50    0.05    --  -96.00 -74.00-119.68   80
106  ω    -99.00 -73.00   0.50    0.05    --  -96.00 -75.00-146.02   52
107  ω    -98.00 -73.00   0.50    0.05    --  -96.00 -74.00-119.68   50
108  ω   -109.00 -73.00   0.50    0.05    --  -96.00 -74.00 -59.14   72
109  ω    -98.00 -73.00   0.50    0.05    --  -96.00 -73.00-167.83   50
110  ω    -99.00 -73.00   0.50    0.05    --  -96.00 -74.00  -8.90   52
111  ω   -166.00-141.00   0.50    0.05    --  -96.00 -73.00 154.83   50
112  ω   -158.00 -73.00   0.50    0.05    --  -96.00 -74.00 170.01  170
113  ω   -107.00 -73.00   0.50    0.05    --  -96.00 -73.00 154.83   68
114  ω    -98.00 -73.00   0.50    0.05    --  -96.00 -72.00 128.25   50
115  ω    -99.00 -73.00   0.50    0.05    --  -96.00 -72.00 114.08   52
116  ω   -100.00 -73.00   0.50    0.05    --  -96.00 -72.00  81.17   54
117  ω   -153.00-127.00   0.50    0.05    --  -96.00 -72.00  81.17   52
118  ω    -99.00 -73.00   0.50    0.05    --  -96.00 -71.00   5.66   52
119  ω   -165.00-112.00   0.50    0.05    --  -96.00 -71.00   5.66  106
120  ω   -100.00 -74.00   0.50    0.05    --  -96.00 -72.00 -98.47   52
121  ω    -99.00 -73.00   0.50    0.05    --  -96.00 -71.00-134.18   52
122  ω   -100.00 -73.00   0.50    0.05    --  -96.00 -71.00-177.11   54
123  ω   -167.00-137.00   0.50    0.05    --  -96.00 -71.00-134.18   60
124  ω   -106.00 -73.00   0.50    0.05    --  -96.00 -70.00 -80.86   66
125  ω    -87.00 -62.00   0.50    0.05    --  -84.00 -69.00-179.23   50
126  ω   -109.00 -73.00   0.50    0.05    --  -96.00 -70.00  14.58   72
127  ω    -84.00 -58.00   0.50    0.05    --  -80.00 -69.00  81.86   52
128  ω    -97.00 -70.00   0.50    0.05    --  -92.00 -69.00 162.17   54
129  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -69.00 134.44   52
130  ω   -103.00 -73.00   0.50    0.05    --  -96.00 -70.00  86.38   60
131  ω    -99.00 -74.00   0.50    0.05    --  -96.00 -69.00 135.77   50
132  ω    -79.00 -54.00   0.50    0.05    --  -76.00 -69.00 -22.38   50
133  ω    -79.00 -54.00   0.50    0.05    --  -76.00 -69.00 -78.59   50
134  ω    -98.00 -50.00   0.50    0.05    --  -72.00 -69.00-166.69   96
135  ω    -83.00 -58.00   0.50    0.05    --  -80.00 -69.00-146.35   50
136  ω    -90.00 -63.00   0.50    0.05    --  -84.00 -68.00-162.03   54
137  ω    -79.00 -54.00   0.50    0.05    --  -76.00 -69.00 -48.83   50
138  ω   -133.00 -39.00   0.50    0.05    --  -60.00 -68.00 -68.60  188
139  ω   -133.00 -39.00   0.50    0.05    --  -60.00 -68.00 -68.60  188
140  ω   -105.00 -75.00   0.50    0.05    --  -96.00 -68.00 -40.93   60
141  ω   -159.00 -75.00   0.50    0.05    --  -96.00 -68.00 -53.80  168
142  ω    -80.00 -55.00   0.50    0.05    --  -76.00 -68.00  44.79   50
143  ω    -79.00 -53.00   0.50    0.05    --  -72.00 -68.00 104.36   52
144  ω    -84.00 -58.00   0.50    0.05    --  -80.00 -69.00 124.17   52
145  ω    -86.00 -60.00   0.50    0.05    --  -80.00 -68.00  95.58   52
146  ω   -100.00 -63.00   0.50    0.05    --  -84.00 -68.00  39.19   74
147  ω   -106.00 -76.00   0.50    0.05    --  -96.00 -67.00  25.05   60
148  ω    -90.00 -64.00   0.50    0.05    --  -84.00 -67.00   9.27   52
149  ω    -82.00 -56.00   0.50    0.05    --  -76.00 -67.00 -67.57   52
150  ω    -87.00 -61.00   0.50    0.05    --  -80.00 -66.00 -92.75   52
151  ω    -90.00 -64.00   0.50    0.05    --  -84.00 -67.00-106.16   52
152  ω    -79.00 -53.00   0.50    0.05    --  -72.00 -66.00-135.88   52
153  ω    -83.00 -57.00   0.50    0.05    --  -76.00 -66.00-107.04   52
154  ω    -86.00 -61.00   0.50    0.05    --  -80.00 -66.00  -8.39   50
155  ω   -164.00-138.00   0.50    0.05    --  -96.00 -65.00 -12.13   52
156  ω    -84.00 -58.00   0.50    0.05    --  -76.00 -65.00 159.31   52
157  ω   -125.00 -76.00   0.50    0.05    --  -51.11-128.00 129.00   98
158  ω   -161.00 -76.00   0.50    0.05    --  -87.86-128.00 129.00  170
159  ω   -124.00 -67.00   0.50    0.05    --  -51.11-143.00 -40.00  114
160  ω   -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       'ω 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/[σ²(Fo²)+(0.0773P)²+4.0418P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_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         89.9965(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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Al1 Al 1.02220(3) 0.05954(2) 0.50923(3) 0.01976(12) Uani 1 1 d . . . . .
Al2 Al 0.47713(3) 0.94013(2) 0.49063(3) 0.01924(12) Uani 1 1 d . . . . .
O2 O 0.59077(7) 0.63221(5) 0.33267(7) 0.0308(3) Uani 1 1 d . . . . .
O1 O 0.93454(7) 0.37243(5) 0.67680(7) 0.0326(3) Uani 1 1 d . . . . .
N4 N 0.53069(7) 0.85915(5) 0.52274(7) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.96957(7) 0.14062(5) 0.47685(8) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.48546(7) 0.90138(5) 0.40042(7) 0.0192(3) Uani 1 1 d . . . . .
N1 N 1.00932(7) 0.09639(5) 0.59721(7) 0.0191(3) Uani 1 1 d . . . . .
C33 C 0.51793(9) 0.85079(7) 0.44544(9) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.96789(9) 0.20626(6) 0.58797(9) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.98070(9) 0.14845(7) 0.55389(9) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.53543(9) 0.79364(6) 0.41336(9) 0.0197(3) Uani 1 1 d . . . . .
C9 C 1.01324(9) 0.08319(6) 0.67594(9) 0.0192(3) Uani 1 1 d . . . . .
C41 C 0.47593(9) 0.91161(6) 0.31883(9) 0.0194(3) Uani 1 1 d . . . . .
C46 C 0.40080(9) 0.90290(7) 0.24991(9) 0.0218(3) Uani 1 1 d . . . . .
C21 C 0.95469(9) 0.18861(7) 0.41854(9) 0.0213(3) Uani 1 1 d . . . . .
C45 C 0.39174(10) 0.91445(7) 0.17095(10) 0.0244(3) Uani 1 1 d . . . . .
H45 H 0.341198 0.909432 0.124141 0.029 Uiso 1 1 calc R U . . .
C10 C 1.08682(9) 0.08527(7) 0.74792(9) 0.0223(3) Uani 1 1 d . . . . .
C43 C 0.52843(10) 0.94141(7) 0.22748(10) 0.0239(3) Uani 1 1 d . . . . .
H43 H 0.571868 0.953732 0.219101 0.029 Uiso 1 1 calc R U . . .
C53 C 0.55125(9) 0.81139(6) 0.58266(9) 0.0199(3) Uani 1 1 d . . . . .
C37 C 0.56858(10) 0.68503(7) 0.35510(10) 0.0242(3) Uani 1 1 d . . . . .
C6 C 1.01316(9) 0.28032(7) 0.69979(9) 0.0230(3) Uani 1 1 d . . . . .
H6 H 1.050938 0.292629 0.753929 0.028 Uiso 1 1 calc R U . . .
C7 C 1.02143(9) 0.22488(7) 0.66791(9) 0.0220(3) Uani 1 1 d . . . . .
H7 H 1.064568 0.199001 0.701319 0.026 Uiso 1 1 calc R U . . .
C11 C 1.08960(10) 0.07220(7) 0.82402(10) 0.0255(3) Uani 1 1 d . . . . .
H11 H 1.139036 0.073182 0.873049 0.031 Uiso 1 1 calc R U . . .
C5 C 0.94914(10) 0.31766(7) 0.65183(10) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.94998(10) 0.05457(7) 0.75820(10) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.903517 0.044497 0.762254 0.030 Uiso 1 1 calc R U . . .
C54 C 0.62964(9) 0.80797(7) 0.64639(10) 0.0236(3) Uani 1 1 d . . . . .
C44 C 0.45514(10) 0.93313(7) 0.15952(10) 0.0258(3) Uani 1 1 d . . . . .
H44 H 0.448306 0.940235 0.105186 0.031 Uiso 1 1 calc R U . . .
C14 C 0.94443(9) 0.06580(7) 0.68014(9) 0.0211(3) Uani 1 1 d . . . . .
C36 C 0.62540(10) 0.71159(7) 0.42824(10) 0.0270(3) Uani 1 1 d . . . . .
H36 H 0.675903 0.692970 0.458154 0.032 Uiso 1 1 calc R U . . .
C58 C 0.49303(9) 0.77056(7) 0.57961(9) 0.0225(3) Uani 1 1 d . . . . .
C47 C 0.62147(9) 0.94540(7) 0.38081(10) 0.0239(3) Uani 1 1 d . . . . .
H47 H 0.616293 0.944684 0.432883 0.029 Uiso 1 1 calc R U . . .
C50 C 0.32920(9) 0.88350(8) 0.25980(10) 0.0262(3) Uani 1 1 d . . . . .
H50 H 0.348719 0.861831 0.314094 0.031 Uiso 1 1 calc R U . . .
C3 C 0.90471(10) 0.24482(7) 0.54019(10) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.868077 0.233381 0.485204 0.030 Uiso 1 1 calc R U . . .
C57 C 0.51577(10) 0.72585(7) 0.64144(10) 0.0271(3) Uani 1 1 d . . . . .
H57 H 0.477469 0.697513 0.639959 0.033 Uiso 1 1 calc R U . . .
C39 C 0.47953(10) 0.76726(7) 0.33982(9) 0.0234(3) Uani 1 1 d . . . . .
H39 H 0.429802 0.786760 0.308772 0.028 Uiso 1 1 calc R U . . .
C35 C 0.60861(10) 0.76482(7) 0.45740(10) 0.0245(3) Uani 1 1 d . . . . .
H35 H 0.647290 0.782027 0.508000 0.029 Uiso 1 1 calc R U . . .
C38 C 0.49512(10) 0.71281(7) 0.31090(10) 0.0247(3) Uani 1 1 d . . . . .
H38 H 0.455852 0.694772 0.261329 0.030 Uiso 1 1 calc R U . . .
C42 C 0.54028(9) 0.93213(6) 0.30822(9) 0.0206(3) Uani 1 1 d . . . . .
C26 C 0.88344(10) 0.18665(7) 0.34351(9) 0.0242(3) Uani 1 1 d . . . . .
C56 C 0.59223(11) 0.72209(8) 0.70415(10) 0.0295(4) Uani 1 1 d . . . . .
H56 H 0.606331 0.691463 0.745526 0.035 Uiso 1 1 calc R U . . .
C12 C 1.02163(10) 0.05784(7) 0.82936(10) 0.0271(3) Uani 1 1 d . . . . .
H12 H 1.024258 0.050252 0.881867 0.032 Uiso 1 1 calc R U . . .
C25 C 0.86841(11) 0.23340(8) 0.28603(10) 0.0287(4) Uani 1 1 d . . . . .
H25 H 0.820554 0.232907 0.235230 0.034 Uiso 1 1 calc R U . . .
C22 C 1.01115(10) 0.23465(7) 0.43346(10) 0.0246(3) Uani 1 1 d . . . . .
C4 C 0.89490(10) 0.29941(7) 0.57202(10) 0.0292(4) Uani 1 1 d . . . . .
H4 H 0.850860 0.324736 0.539286 0.035 Uiso 1 1 calc R U . . .
C18 C 0.86438(9) 0.05814(7) 0.60340(10) 0.0244(3) Uani 1 1 d . . . . .
H18 H 0.873509 0.058146 0.553689 0.029 Uiso 1 1 calc R U . . .
C59 C 0.69247(10) 0.85287(8) 0.65148(10) 0.0277(3) Uani 1 1 d . . . . .
H59 H 0.672481 0.873132 0.596193 0.033 Uiso 1 1 calc R U . . .
C30 C 0.82420(10) 0.13520(7) 0.32572(10) 0.0279(3) Uani 1 1 d . . . . .
H30 H 0.855318 0.096987 0.349230 0.033 Uiso 1 1 calc R U . . .
C15 C 1.16289(9) 0.09970(8) 0.74384(10) 0.0271(3) Uani 1 1 d . . . . .
H15 H 1.148493 0.122024 0.690871 0.033 Uiso 1 1 calc R U . . .
C55 C 0.64879(10) 0.76302(8) 0.70700(10) 0.0284(3) Uani 1 1 d . . . . .
H55 H 0.701426 0.760448 0.750907 0.034 Uiso 1 1 calc R U . . .
C27 C 1.09246(10) 0.23489(8) 0.50864(11) 0.0293(4) Uani 1 1 d . . . . .
H27 H 1.093276 0.202430 0.547571 0.035 Uiso 1 1 calc R U . . .
C24 C 0.92193(11) 0.28046(8) 0.30168(11) 0.0317(4) Uani 1 1 d . . . . .
H24 H 0.909936 0.312593 0.262660 0.038 Uiso 1 1 calc R U . . .
C62 C 0.40679(10) 0.77454(8) 0.51486(10) 0.0280(3) Uani 1 1 d . . . . .
H62 H 0.401353 0.808828 0.476371 0.034 Uiso 1 1 calc R U . . .
C19 C 0.80897(10) 0.11125(8) 0.59443(11) 0.0312(4) Uani 1 1 d . . . . .
H19A H 0.799966 0.112715 0.643076 0.047 Uiso 1 1 calc R U . . .
H19B H 0.758304 0.105441 0.544373 0.047 Uiso 1 1 calc R U . . .
H19C H 0.833135 0.149629 0.590093 0.047 Uiso 1 1 calc R U . . .
C23 C 0.99253(11) 0.28057(8) 0.37388(11) 0.0300(4) Uani 1 1 d . . . . .
H23 H 1.029459 0.312524 0.383502 0.036 Uiso 1 1 calc R U . . .
C20 C 0.82557(10) -0.00283(8) 0.60502(10) 0.0296(4) Uani 1 1 d . . . . .
H20A H 0.860948 -0.036476 0.608886 0.044 Uiso 1 1 calc R U . . .
H20B H 0.775275 -0.007119 0.554086 0.044 Uiso 1 1 calc R U . . .
H20C H 0.815687 -0.003830 0.653121 0.044 Uiso 1 1 calc R U . . .
C48 C 0.68217(10) 0.89694(8) 0.38838(11) 0.0309(4) Uani 1 1 d . . . . .
H48A H 0.663123 0.856569 0.394032 0.046 Uiso 1 1 calc R U . . .
H48B H 0.732821 0.905478 0.437308 0.046 Uiso 1 1 calc R U . . .
H48C H 0.689444 0.897721 0.338635 0.046 Uiso 1 1 calc R U . . .
C68 C 0.72867(11) 0.48675(8) 0.52101(10) 0.0326(4) Uani 1 1 d . . . . .
H68 H 0.694487 0.476228 0.543694 0.039 Uiso 1 1 calc R U . . .
C49 C 0.65100(11) 1.00888(7) 0.37266(10) 0.0297(4) Uani 1 1 d . . . . .
H49A H 0.655676 1.010834 0.321443 0.045 Uiso 1 1 calc R U . . .
H49B H 0.702891 1.016482 0.420316 0.045 Uiso 1 1 calc R U . . .
H49C H 0.613284 1.039872 0.371010 0.045 Uiso 1 1 calc R U . . .
C8 C 0.99124(11) 0.39579(8) 0.75540(10) 0.0313(4) Uani 1 1 d . . . . .
H8A H 1.042935 0.399234 0.756600 0.047 Uiso 1 1 calc R U . . .
H8B H 0.995438 0.368026 0.799401 0.047 Uiso 1 1 calc R U . . .
H8C H 0.974251 0.436131 0.764143 0.047 Uiso 1 1 calc R U . . .
C40 C 0.53285(11) 0.60060(8) 0.26172(11) 0.0326(4) Uani 1 1 d . . . . .
H40A H 0.518881 0.625197 0.211912 0.049 Uiso 1 1 calc R U . . .
H40B H 0.485415 0.593600 0.268333 0.049 Uiso 1 1 calc R U . . .
H40C H 0.554499 0.561323 0.256228 0.049 Uiso 1 1 calc R U . . .
C69 C 0.71286(11) 0.53769(8) 0.47086(11) 0.0324(4) Uani 1 1 d . . . . .
H69 H 0.667748 0.562234 0.458798 0.039 Uiso 1 1 calc R U . . .
C17 C 1.20372(11) 0.04017(9) 0.74217(12) 0.0343(4) Uani 1 1 d . . . . .
H17A H 1.216485 0.016773 0.792656 0.051 Uiso 1 1 calc R U . . .
H17B H 1.252587 0.049365 0.739257 0.051 Uiso 1 1 calc R U . . .
H17C H 1.168287 0.016173 0.693533 0.051 Uiso 1 1 calc R U . . .
C16 C 1.21964(11) 0.14002(9) 0.81586(12) 0.0386(4) Uani 1 1 d . . . . .
H16A H 1.191485 0.176491 0.819072 0.058 Uiso 1 1 calc R U . . .
H16B H 1.264282 0.152217 0.806635 0.058 Uiso 1 1 calc R U . . .
H16C H 1.239419 0.117132 0.867907 0.058 Uiso 1 1 calc R U . . .
C67 C 0.79406(11) 0.45136(8) 0.53794(11) 0.0343(4) Uani 1 1 d . . . . .
H67 H 0.804976 0.416624 0.572762 0.041 Uiso 1 1 calc R U . . .
C64 C 0.35452(11) 0.78899(9) 0.55577(12) 0.0362(4) Uani 1 1 d . . . . .
H64A H 0.361177 0.757081 0.596165 0.054 Uiso 1 1 calc R U . . .
H64B H 0.298924 0.790643 0.513252 0.054 Uiso 1 1 calc R U . . .
H64C H 0.370040 0.828497 0.584056 0.054 Uiso 1 1 calc R U . . .
C70 C 0.76340(12) 0.55265(9) 0.43833(11) 0.0367(4) Uani 1 1 d . . . . .
H70 H 0.752986 0.587908 0.404494 0.044 Uiso 1 1 calc R U . . .
C52 C 0.28403(11) 0.94019(9) 0.26240(12) 0.0370(4) Uani 1 1 d . . . . .
H52A H 0.269557 0.964612 0.212345 0.055 Uiso 1 1 calc R U . . .
H52B H 0.317606 0.964518 0.311479 0.055 Uiso 1 1 calc R U . . .
H52C H 0.235925 0.927851 0.265027 0.055 Uiso 1 1 calc R U . . .
C65 C 0.82916(11) 0.51667(9) 0.45464(11) 0.0376(4) Uani 1 1 d . . . . .
C28 C 1.11151(12) 0.29588(9) 0.55485(12) 0.0396(4) Uani 1 1 d . . . . .
H28A H 1.115507 0.327873 0.519447 0.059 Uiso 1 1 calc R U . . .
H28B H 1.161943 0.292578 0.605823 0.059 Uiso 1 1 calc R U . . .
H28C H 1.069265 0.306245 0.568882 0.059 Uiso 1 1 calc R U . . .
C66 C 0.84387(11) 0.46572(9) 0.50498(11) 0.0378(4) Uani 1 1 d . . . . .
H66 H 0.888476 0.440635 0.516751 0.045 Uiso 1 1 calc R U . . .
C29 C 1.15578(12) 0.21920(9) 0.48238(13) 0.0416(4) Uani 1 1 d . . . . .
H29A H 1.144325 0.179097 0.455483 0.062 Uiso 1 1 calc R U . . .
H29B H 1.207968 0.218327 0.531413 0.062 Uiso 1 1 calc R U . . .
H29C H 1.155526 0.250143 0.443462 0.062 Uiso 1 1 calc R U . . .
C63 C 0.37821(12) 0.71606(9) 0.46346(12) 0.0423(5) Uani 1 1 d . . . . .
H63A H 0.412548 0.706878 0.438363 0.063 Uiso 1 1 calc R U . . .
H63B H 0.323665 0.721673 0.419679 0.063 Uiso 1 1 calc R U . . .
H63C H 0.380111 0.682182 0.499421 0.063 Uiso 1 1 calc R U . . .
C51 C 0.27387(11) 0.84015(9) 0.19117(12) 0.0401(4) Uani 1 1 d . . . . .
H51A H 0.232406 0.825451 0.204086 0.060 Uiso 1 1 calc R U . . .
H51B H 0.304336 0.805378 0.187453 0.060 Uiso 1 1 calc R U . . .
H51C H 0.249496 0.861918 0.138086 0.060 Uiso 1 1 calc R U . . .
C60 C 0.77172(11) 0.82249(9) 0.67196(12) 0.0374(4) Uani 1 1 d . . . . .
H60A H 0.795858 0.806798 0.728851 0.056 Uiso 1 1 calc R U . . .
H60B H 0.807185 0.852518 0.666776 0.056 Uiso 1 1 calc R U . . .
H60C H 0.762827 0.788712 0.633376 0.056 Uiso 1 1 calc R U . . .
C32 C 0.77149(12) 0.12427(10) 0.23335(11) 0.0410(4) Uani 1 1 d . . . . .
H32A H 0.735363 0.158896 0.209491 0.061 Uiso 1 1 calc R U . . .
H32B H 0.740704 0.086841 0.225551 0.061 Uiso 1 1 calc R U . . .
H32C H 0.804535 0.120050 0.205619 0.061 Uiso 1 1 calc R U . . .
C31 C 0.77352(13) 0.14526(9) 0.36841(13) 0.0425(5) Uani 1 1 d . . . . .
H31A H 0.807608 0.148197 0.428434 0.064 Uiso 1 1 calc R U . . .
H31B H 0.736867 0.110922 0.356338 0.064 Uiso 1 1 calc R U . . .
H31C H 0.743305 0.183169 0.348087 0.064 Uiso 1 1 calc R U . . .
C61 C 0.70470(13) 0.90185(9) 0.71509(14) 0.0438(5) Uani 1 1 d . . . . .
H61A H 0.654993 0.924057 0.698415 0.066 Uiso 1 1 calc R U . . .
H61B H 0.745755 0.930312 0.718626 0.066 Uiso 1 1 calc R U . . .
H61C H 0.721259 0.882832 0.769342 0.066 Uiso 1 1 calc R U . . .
C71 C 0.88534(14) 0.53035(12) 0.42016(14) 0.0536(6) Uani 1 1 d . . . . .
H71A H 0.857431 0.553252 0.368267 0.080 Uiso 1 1 calc R U . . .
H71B H 0.905387 0.492007 0.409462 0.080 Uiso 1 1 calc R U . . .
H71C H 0.929778 0.554705 0.460320 0.080 Uiso 1 1 calc R U . . .
C78 C 0.5575(3) 0.9082(2) 0.0286(3) 0.0471(5) Uani 0.5 1 d D U P A -1
H78A H 0.537215 0.884619 0.060215 0.071 Uiso 0.5 1 calc R U P A -1
H78B H 0.615502 0.909597 0.059166 0.071 Uiso 0.5 1 calc R U P A -1
H78C H 0.541030 0.888788 -0.025446 0.071 Uiso 0.5 1 calc R U P A -1
C72 C 0.5258(3) 0.9706(2) 0.0161(3) 0.0471(5) Uani 0.5 1 d D U P A -1
C77 C 0.4537(3) 0.9858(3) -0.0528(3) 0.0471(5) Uani 0.5 1 d D U P A -1
H77 H 0.424072 0.956382 -0.093910 0.056 Uiso 0.5 1 calc R U P A -1
C76 C 0.4273(3) 1.0454(2) -0.0587(3) 0.0471(5) Uani 0.5 1 d D U P A -1
H76 H 0.378524 1.056794 -0.104569 0.056 Uiso 0.5 1 calc R U P A -1
C75 C 0.4722(3) 1.0909(2) 0.0034(3) 0.0471(5) Uani 0.5 1 d D U P A -1
H75 H 0.453665 1.131718 -0.001499 0.056 Uiso 0.5 1 calc R U P A -1
C74 C 0.5413(3) 1.0735(2) 0.0685(3) 0.0471(5) Uani 0.5 1 d D U P A -1
H74 H 0.571597 1.102142 0.110462 0.056 Uiso 0.5 1 calc R U P A -1
C73 C 0.5678(3) 1.0143(3) 0.0742(3) 0.0471(5) Uani 0.5 1 d D U P A -1
H73 H 0.616994 1.003275 0.119847 0.056 Uiso 0.5 1 calc R U P A -1
H H 0.5442(11) 0.9837(9) 0.5615(12) 0.032(5) Uiso 1 1 d . . . . .
HA H 0.4003(13) 0.9357(9) 0.4969(13) 0.038(5) Uiso 1 1 d . . . . .
HB H 0.9579(12) 0.0154(9) 0.4404(12) 0.035(5) Uiso 1 1 d . . . . .
HC H 1.0990(13) 0.0653(10) 0.5045(13) 0.041(6) Uiso 1 1 d . . . . .
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'
Al Al 0.2130 0.2455 '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'
O O 0.0492 0.0322 '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
1 10 -8 0.1429
-1 -10 8 0.0974
-10 -1 -2 0.1589
10 1 2 0.4096
0 9 8 0.1114
-11 2 1 0.1612
-10 -1 -2 0.1580
-6 -5 -6 0.1658
0 -9 -8 0.1569
11 -6 -5 0.3831
10 -8 -7 0.3603
4 -10 -9 0.2483
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
N2 Al1 HB 102.2(7) . . ?
N2 Al1 HC 106.1(8) . . ?
N1 Al1 N2 68.11(5) . . ?
N1 Al1 HB 124.0(7) . . ?
N1 Al1 HC 121.4(8) . . ?
HB Al1 HC 114.3(11) . . ?
N4 Al2 H 100.5(7) . . ?
N4 Al2 HA 107.5(8) . . ?
N3 Al2 N4 67.82(5) . . ?
N3 Al2 H 125.9(7) . . ?
N3 Al2 HA 120.2(8) . . ?
H Al2 HA 113.8(10) . . ?
C37 O2 C40 117.85(13) . . ?
C5 O1 C8 118.38(13) . . ?
C33 N4 Al2 89.79(9) . . ?
C33 N4 C53 124.06(12) . . ?
C53 N4 Al2 142.75(10) . . ?
C1 N2 Al1 89.56(9) . . ?
C1 N2 C21 124.75(12) . . ?
C21 N2 Al1 140.94(10) . . ?
C33 N3 Al2 92.31(9) . . ?
C33 N3 C41 124.22(12) . . ?
C41 N3 Al2 143.13(10) . . ?
C1 N1 Al1 92.36(9) . . ?
C1 N1 C9 125.10(12) . . ?
C9 N1 Al1 142.12(10) . . ?
N4 C33 N3 109.77(13) . . ?
N4 C33 C34 124.88(13) . . ?
N3 C33 C34 125.34(13) . . ?
C7 C2 C1 120.34(13) . . ?
C7 C2 C3 118.25(14) . . ?
C3 C2 C1 121.34(14) . . ?
N2 C1 N1 109.30(13) . . ?
N2 C1 C2 125.27(13) . . ?
N1 C1 C2 125.35(13) . . ?
C39 C34 C33 121.19(14) . . ?
C39 C34 C35 118.55(14) . . ?
C35 C34 C33 120.26(14) . . ?
C10 C9 N1 119.42(13) . . ?
C14 C9 N1 119.84(13) . . ?
C14 C9 C10 120.68(13) . . ?
C46 C41 N3 119.22(13) . . ?
C42 C41 N3 119.96(13) . . ?
C42 C41 C46 120.78(13) . . ?
C41 C46 C50 121.90(13) . . ?
C45 C46 C41 118.73(14) . . ?
C45 C46 C50 119.33(14) . . ?
C26 C21 N2 117.84(13) . . ?
C22 C21 N2 121.11(14) . . ?
C22 C21 C26 120.96(14) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 121.05(15) . . ?
C44 C45 H45 119.5 . . ?
C9 C10 C15 121.42(13) . . ?
C11 C10 C9 118.68(14) . . ?
C11 C10 C15 119.89(14) . . ?
C44 C43 H43 119.2 . . ?
C44 C43 C42 121.63(15) . . ?
C42 C43 H43 119.2 . . ?
C54 C53 N4 118.54(13) . . ?
C54 C53 C58 121.04(13) . . ?
C58 C53 N4 120.36(13) . . ?
O2 C37 C36 115.51(14) . . ?
O2 C37 C38 124.77(15) . . ?
C38 C37 C36 119.71(14) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.39(14) . . ?
C5 C6 H6 120.3 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.55(14) . . ?
C6 C7 H7 119.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.11(15) . . ?
C12 C11 H11 119.4 . . ?
O1 C5 C6 124.57(15) . . ?
O1 C5 C4 115.79(14) . . ?
C6 C5 C4 119.63(14) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.24(15) . . ?
C53 C54 C59 121.45(13) . . ?
C55 C54 C53 118.47(15) . . ?
C55 C54 C59 120.06(15) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.67(14) . . ?
C43 C44 H44 120.2 . . ?
C9 C14 C18 122.83(13) . . ?
C13 C14 C9 118.38(14) . . ?
C13 C14 C18 118.80(14) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.30(15) . . ?
C35 C36 H36 119.9 . . ?
C53 C58 C62 123.01(13) . . ?
C57 C58 C53 118.07(15) . . ?
C57 C58 C62 118.87(14) . . ?
C42 C47 H47 108.1 . . ?
C42 C47 C48 111.48(13) . . ?
C42 C47 C49 111.08(13) . . ?
C48 C47 H47 108.1 . . ?
C48 C47 C49 109.94(14) . . ?
C49 C47 H47 108.1 . . ?
C46 C50 H50 108.1 . . ?
C46 C50 C52 109.19(14) . . ?
C46 C50 C51 113.02(14) . . ?
C52 C50 H50 108.1 . . ?
C52 C50 C51 110.24(15) . . ?
C51 C50 H50 108.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.66(15) . . ?
C4 C3 H3 119.7 . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.43(15) . . ?
C56 C57 H57 119.3 . . ?
C34 C39 H39 119.4 . . ?
C34 C39 C38 121.20(15) . . ?
C38 C39 H39 119.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.72(15) . . ?
C36 C35 H35 119.6 . . ?
C37 C38 C39 119.49(15) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C41 C42 C47 122.82(13) . . ?
C43 C42 C41 118.09(14) . . ?
C43 C42 C47 119.09(14) . . ?
C21 C26 C30 120.95(13) . . ?
C25 C26 C21 118.25(15) . . ?
C25 C26 C30 120.80(15) . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 119.93(15) . . ?
C55 C56 H56 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.78(14) . . ?
C13 C12 H12 120.1 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.24(16) . . ?
C24 C25 H25 119.4 . . ?
C21 C22 C27 123.05(14) . . ?
C23 C22 C21 118.14(15) . . ?
C23 C22 C27 118.74(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.49(15) . . ?
C3 C4 H4 119.8 . . ?
C14 C18 H18 107.9 . . ?
C14 C18 C19 111.17(13) . . ?
C14 C18 C20 111.36(13) . . ?
C19 C18 H18 107.9 . . ?
C19 C18 C20 110.38(13) . . ?
C20 C18 H18 107.9 . . ?
C54 C59 H59 107.9 . . ?
C54 C59 C60 113.28(14) . . ?
C60 C59 H59 107.9 . . ?
C61 C59 C54 109.87(14) . . ?
C61 C59 H59 107.9 . . ?
C61 C59 C60 109.85(15) . . ?
C26 C30 H30 107.2 . . ?
C26 C30 C32 113.17(14) . . ?
C32 C30 H30 107.2 . . ?
C31 C30 C26 111.87(14) . . ?
C31 C30 H30 107.2 . . ?
C31 C30 C32 109.90(15) . . ?
C10 C15 H15 108.1 . . ?
C10 C15 C17 109.35(13) . . ?
C10 C15 C16 112.73(14) . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 110.26(14) . . ?
C16 C15 H15 108.1 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.04(16) . . ?
C56 C55 H55 119.5 . . ?
C22 C27 H27 108.0 . . ?
C22 C27 C28 112.36(14) . . ?
C22 C27 C29 109.89(14) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 110.41(15) . . ?
C29 C27 H27 108.0 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.84(15) . . ?
C23 C24 H24 120.1 . . ?
C58 C62 H62 108.0 . . ?
C58 C62 C64 110.49(14) . . ?
C58 C62 C63 112.09(15) . . ?
C64 C62 H62 108.0 . . ?
C63 C62 H62 108.0 . . ?
C63 C62 C64 110.15(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.45(16) . . ?
C24 C23 H23 119.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.82(17) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.51(16) . . ?
C70 C69 H69 120.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C68 C67 H67 119.6 . . ?
C68 C67 C66 120.80(17) . . ?
C66 C67 H67 119.6 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C65 120.85(17) . . ?
C65 C70 H70 119.6 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C70 C65 C71 123.07(19) . . ?
C66 C65 C70 118.72(17) . . ?
C66 C65 C71 118.21(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C67 C66 C65 120.28(17) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
C77 C72 C78 121.3(5) . . ?
C73 C72 C78 118.6(4) . . ?
C73 C72 C77 120.0(5) . . ?
C72 C77 H77 121.2 . . ?
C76 C77 C72 117.5(5) . . ?
C76 C77 H77 121.2 . . ?
C77 C76 H76 119.1 . . ?
C77 C76 C75 121.8(4) . . ?
C75 C76 H76 119.1 . . ?
C76 C75 H75 121.0 . . ?
C74 C75 C76 117.9(4) . . ?
C74 C75 H75 121.0 . . ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.4(5) . . ?
C73 C74 H74 119.8 . . ?
C72 C73 C74 122.3(4) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
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
Al1 N2 1.9899(13) . ?
Al1 N1 1.9120(13) . ?
Al1 HB 1.61(2) . ?
Al1 HC 1.51(2) . ?
Al2 N4 1.9943(13) . ?
Al2 N3 1.9231(13) . ?
Al2 H 1.64(2) . ?
Al2 HA 1.53(2) . ?
O2 C37 1.3596(18) . ?
O2 C40 1.428(2) . ?
O1 C5 1.3580(19) . ?
O1 C8 1.428(2) . ?
N4 C33 1.3267(19) . ?
N4 C53 1.4293(18) . ?
N2 C1 1.3306(19) . ?
N2 C21 1.4267(18) . ?
N3 C33 1.3460(19) . ?
N3 C41 1.4300(18) . ?
N1 C1 1.3494(19) . ?
N1 C9 1.4320(18) . ?
C33 C34 1.485(2) . ?
C2 C1 1.481(2) . ?
C2 C7 1.395(2) . ?
C2 C3 1.395(2) . ?
C34 C39 1.391(2) . ?
C34 C35 1.396(2) . ?
C9 C10 1.406(2) . ?
C9 C14 1.404(2) . ?
C41 C46 1.410(2) . ?
C41 C42 1.404(2) . ?
C46 C45 1.391(2) . ?
C46 C50 1.521(2) . ?
C21 C26 1.409(2) . ?
C21 C22 1.407(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.383(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.522(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(2) . ?
C43 C42 1.396(2) . ?
C53 C54 1.404(2) . ?
C53 C58 1.408(2) . ?
C37 C36 1.394(2) . ?
C37 C38 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(2) . ?
C6 C5 1.389(2) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.382(2) . ?
C5 C4 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(2) . ?
C13 C12 1.379(2) . ?
C54 C59 1.520(2) . ?
C54 C55 1.396(2) . ?
C44 H44 0.9500 . ?
C14 C18 1.525(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(2) . ?
C58 C57 1.401(2) . ?
C58 C62 1.515(2) . ?
C47 H47 1.0000 . ?
C47 C42 1.524(2) . ?
C47 C48 1.530(2) . ?
C47 C49 1.534(2) . ?
C50 H50 1.0000 . ?
C50 C52 1.526(2) . ?
C50 C51 1.533(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.373(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.392(2) . ?
C35 H35 0.9500 . ?
C38 H38 0.9500 . ?
C26 C25 1.396(2) . ?
C26 C30 1.521(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.386(2) . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.384(3) . ?
C22 C27 1.517(2) . ?
C22 C23 1.400(2) . ?
C4 H4 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.529(2) . ?
C18 C20 1.535(2) . ?
C59 H59 1.0000 . ?
C59 C60 1.531(2) . ?
C59 C61 1.516(2) . ?
C30 H30 1.0000 . ?
C30 C32 1.525(2) . ?
C30 C31 1.515(2) . ?
C15 H15 1.0000 . ?
C15 C17 1.527(2) . ?
C15 C16 1.533(2) . ?
C55 H55 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(2) . ?
C27 C29 1.533(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(3) . ?
C62 H62 1.0000 . ?
C62 C64 1.533(2) . ?
C62 C63 1.530(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.384(3) . ?
C68 C67 1.377(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.388(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C66 1.378(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C65 1.392(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C65 C66 1.388(3) . ?
C65 C71 1.505(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C66 H66 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C72 1.470(6) . ?
C72 C77 1.404(6) . ?
C72 C73 1.373(6) . ?
C77 H77 0.9500 . ?
C77 C76 1.385(7) . ?
C76 H76 0.9500 . ?
C76 C75 1.450(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.354(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.379(7) . ?
C73 H73 0.9500 . ?
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
Al1 N2 C1 N1 -7.27(12) . . . . ?
Al1 N2 C1 C2 169.61(13) . . . . ?
Al1 N2 C21 C26 92.35(19) . . . . ?
Al1 N2 C21 C22 -84.3(2) . . . . ?
Al1 N1 C1 N2 7.58(12) . . . . ?
Al1 N1 C1 C2 -169.30(13) . . . . ?
Al1 N1 C9 C10 84.1(2) . . . . ?
Al1 N1 C9 C14 -93.13(19) . . . . ?
Al2 N4 C33 N3 5.02(12) . . . . ?
Al2 N4 C33 C34 -173.81(13) . . . . ?
Al2 N4 C53 C54 -102.20(18) . . . . ?
Al2 N4 C53 C58 75.0(2) . . . . ?
Al2 N3 C33 N4 -5.21(12) . . . . ?
Al2 N3 C33 C34 173.61(13) . . . . ?
Al2 N3 C41 C46 -87.3(2) . . . . ?
Al2 N3 C41 C42 90.5(2) . . . . ?
O2 C37 C36 C35 -178.99(14) . . . . ?
O2 C37 C38 C39 -179.46(14) . . . . ?
O1 C5 C4 C3 179.26(15) . . . . ?
N4 C33 C34 C39 131.30(16) . . . . ?
N4 C33 C34 C35 -47.9(2) . . . . ?
N4 C53 C54 C59 -1.3(2) . . . . ?
N4 C53 C54 C55 177.12(13) . . . . ?
N4 C53 C58 C57 -177.89(13) . . . . ?
N4 C53 C58 C62 -0.5(2) . . . . ?
N2 C21 C26 C25 -179.93(13) . . . . ?
N2 C21 C26 C30 0.4(2) . . . . ?
N2 C21 C22 C27 3.6(2) . . . . ?
N2 C21 C22 C23 -179.64(13) . . . . ?
N3 C33 C34 C39 -47.3(2) . . . . ?
N3 C33 C34 C35 133.41(16) . . . . ?
N3 C41 C46 C45 178.41(13) . . . . ?
N3 C41 C46 C50 0.6(2) . . . . ?
N3 C41 C42 C43 179.87(13) . . . . ?
N3 C41 C42 C47 -1.0(2) . . . . ?
N1 C9 C10 C11 -179.89(13) . . . . ?
N1 C9 C10 C15 -1.6(2) . . . . ?
N1 C9 C14 C13 -178.58(13) . . . . ?
N1 C9 C14 C18 2.0(2) . . . . ?
C33 N4 C53 C54 105.97(17) . . . . ?
C33 N4 C53 C58 -76.88(19) . . . . ?
C33 N3 C41 C46 101.54(17) . . . . ?
C33 N3 C41 C42 -80.65(18) . . . . ?
C33 C34 C39 C38 -178.23(14) . . . . ?
C33 C34 C35 C36 179.83(14) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C1 N2 C21 C26 -120.50(16) . . . . ?
C1 N2 C21 C22 62.8(2) . . . . ?
C1 N1 C9 C10 -105.59(17) . . . . ?
C1 N1 C9 C14 77.13(19) . . . . ?
C1 C2 C7 C6 176.58(14) . . . . ?
C1 C2 C3 C4 -178.08(15) . . . . ?
C34 C39 C38 C37 -1.7(2) . . . . ?
C9 N1 C1 N2 -166.46(13) . . . . ?
C9 N1 C1 C2 16.7(2) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C9 C10 C15 C17 -95.54(17) . . . . ?
C9 C10 C15 C16 141.44(15) . . . . ?
C9 C14 C18 C19 -105.56(16) . . . . ?
C9 C14 C18 C20 130.91(15) . . . . ?
C41 N3 C33 N4 169.49(13) . . . . ?
C41 N3 C33 C34 -11.7(2) . . . . ?
C41 C46 C45 C44 1.1(2) . . . . ?
C41 C46 C50 C52 93.06(17) . . . . ?
C41 C46 C50 C51 -143.86(15) . . . . ?
C46 C41 C42 C43 -2.4(2) . . . . ?
C46 C41 C42 C47 176.75(13) . . . . ?
C46 C45 C44 C43 -1.0(2) . . . . ?
C21 N2 C1 N1 -167.28(13) . . . . ?
C21 N2 C1 C2 9.6(2) . . . . ?
C21 C26 C25 C24 0.3(2) . . . . ?
C21 C26 C30 C32 -155.07(15) . . . . ?
C21 C26 C30 C31 80.13(19) . . . . ?
C21 C22 C27 C28 -129.07(16) . . . . ?
C21 C22 C27 C29 107.58(17) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C45 C46 C50 C52 -84.72(18) . . . . ?
C45 C46 C50 C51 38.4(2) . . . . ?
C10 C9 C14 C13 4.2(2) . . . . ?
C10 C9 C14 C18 -175.26(13) . . . . ?
C10 C11 C12 C13 1.9(2) . . . . ?
C53 N4 C33 N3 168.41(13) . . . . ?
C53 N4 C33 C34 -10.4(2) . . . . ?
C53 C54 C59 C60 -136.54(16) . . . . ?
C53 C54 C59 C61 100.19(18) . . . . ?
C53 C54 C55 C56 0.8(2) . . . . ?
C53 C58 C57 C56 0.9(2) . . . . ?
C53 C58 C62 C64 -115.69(16) . . . . ?
C53 C58 C62 C63 121.05(16) . . . . ?
C37 C36 C35 C34 -1.5(2) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C7 C2 C1 N2 -138.50(15) . . . . ?
C7 C2 C1 N1 37.9(2) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C7 C6 C5 O1 179.26(15) . . . . ?
C7 C6 C5 C4 -1.0(2) . . . . ?
C11 C10 C15 C17 82.76(18) . . . . ?
C11 C10 C15 C16 -40.3(2) . . . . ?
C5 C6 C7 C2 1.5(2) . . . . ?
C13 C14 C18 C19 75.00(18) . . . . ?
C13 C14 C18 C20 -48.53(19) . . . . ?
C54 C53 C58 C57 -0.8(2) . . . . ?
C54 C53 C58 C62 176.60(14) . . . . ?
C44 C43 C42 C41 2.5(2) . . . . ?
C44 C43 C42 C47 -176.67(14) . . . . ?
C14 C9 C10 C11 -2.6(2) . . . . ?
C14 C9 C10 C15 175.68(14) . . . . ?
C14 C13 C12 C11 -0.3(2) . . . . ?
C36 C37 C38 C39 0.7(2) . . . . ?
C58 C53 C54 C59 -178.41(14) . . . . ?
C58 C53 C54 C55 0.0(2) . . . . ?
C58 C57 C56 C55 -0.2(2) . . . . ?
C50 C46 C45 C44 178.95(14) . . . . ?
C3 C2 C1 N2 38.4(2) . . . . ?
C3 C2 C1 N1 -145.23(15) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
C57 C58 C62 C64 61.69(19) . . . . ?
C57 C58 C62 C63 -61.57(19) . . . . ?
C57 C56 C55 C54 -0.7(3) . . . . ?
C39 C34 C35 C36 0.6(2) . . . . ?
C35 C34 C39 C38 1.0(2) . . . . ?
C38 C37 C36 C35 0.8(2) . . . . ?
C42 C41 C46 C45 0.6(2) . . . . ?
C42 C41 C46 C50 -177.17(14) . . . . ?
C42 C43 C44 C45 -0.8(2) . . . . ?
C26 C21 C22 C27 -172.93(14) . . . . ?
C26 C21 C22 C23 3.8(2) . . . . ?
C26 C25 C24 C23 2.1(2) . . . . ?
C12 C13 C14 C9 -2.7(2) . . . . ?
C12 C13 C14 C18 176.75(14) . . . . ?
C25 C26 C30 C32 25.3(2) . . . . ?
C25 C26 C30 C31 -99.52(18) . . . . ?
C25 C24 C23 C22 -1.5(3) . . . . ?
C22 C21 C26 C25 -3.3(2) . . . . ?
C22 C21 C26 C30 177.08(14) . . . . ?
C59 C54 C55 C56 179.21(15) . . . . ?
C30 C26 C25 C24 179.95(15) . . . . ?
C15 C10 C11 C12 -178.79(15) . . . . ?
C55 C54 C59 C60 45.1(2) . . . . ?
C55 C54 C59 C61 -78.2(2) . . . . ?
C27 C22 C23 C24 175.48(15) . . . . ?
C62 C58 C57 C56 -176.62(15) . . . . ?
C23 C22 C27 C28 54.2(2) . . . . ?
C23 C22 C27 C29 -69.14(19) . . . . ?
C48 C47 C42 C41 108.00(16) . . . . ?
C48 C47 C42 C43 -72.90(18) . . . . ?
C68 C69 C70 C65 0.8(3) . . . . ?
C68 C67 C66 C65 0.6(3) . . . . ?
C49 C47 C42 C41 -129.02(15) . . . . ?
C49 C47 C42 C43 50.08(19) . . . . ?
C8 O1 C5 C6 4.5(2) . . . . ?
C8 O1 C5 C4 -175.22(15) . . . . ?
C40 O2 C37 C36 175.32(14) . . . . ?
C40 O2 C37 C38 -4.5(2) . . . . ?
C69 C68 C67 C66 -0.5(3) . . . . ?
C69 C70 C65 C66 -0.7(3) . . . . ?
C69 C70 C65 C71 179.26(18) . . . . ?
C67 C68 C69 C70 -0.2(2) . . . . ?
C70 C65 C66 C67 0.0(3) . . . . ?
C71 C65 C66 C67 -179.98(18) . . . . ?
C78 C72 C77 C76 178.6(4) . . . . ?
C78 C72 C73 C74 -178.2(4) . . . . ?
C72 C77 C76 C75 0.4(8) . . . . ?
C77 C72 C73 C74 1.2(9) . . . . ?
C77 C76 C75 C74 -0.4(7) . . . . ?
C76 C75 C74 C73 0.8(7) . . . . ?
C75 C74 C73 C72 -1.2(8) . . . . ?
C73 C72 C77 C76 -0.7(9) . . . . ?
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
0.7057 9.5707 -8.0364 0.5303 -0.7658 -0.3639
-0.7001 -9.5684 8.0359 -0.5302 0.7656 0.3644
-9.9513 -0.9192 -1.7623 -0.0060 0.0170 -0.9998
10.0679 1.2044 1.5473 0.0214 -0.0393 0.9990
0.0954 8.5250 8.3352 0.7028 0.4818 0.5234
-11.2178 2.1317 0.8385 0.2507 0.1783 -0.9515
-9.9824 -0.6407 -1.7319 0.0137 0.0151 -0.9998
-5.6687 -5.3891 -5.8907 -0.4069 -0.2757 -0.8709
-0.1124 -8.5187 -8.3310 -0.7021 -0.4814 -0.5247
11.2213 -6.0234 -4.6383 -0.5718 -0.3985 0.7171
10.0919 -7.8021 -6.5004 -0.7110 -0.4933 0.5011
4.4170 -9.5135 -8.8004 -0.8144 -0.5609 -0.1486
