#------------------------------------------------------------------------------
#$Date: 2020-10-14 00:24:54 +0300 (Wed, 14 Oct 2020) $
#$Revision: 258343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518134.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_4518134
loop_
_publ_author_name
'Hubbell, Aran K.'
'Lamb, Jessica R.'
'Klimovica, Kristine'
'Mulzer, Michael'
'Shaffer, Timothy D.'
'MacMillan, Samantha N.'
'Coates, Geoffrey W.'
_publ_section_title
;
 Catalyst-Controlled Regioselective Carbonylation of Isobutylene Oxide to
 Pivalolactone
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              12537
_journal_page_last               12543
_journal_paper_doi               10.1021/acscatal.0c03492
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C68 H58 Al N2 O6, C4 H8 O, C24 H20 B'
_chemical_formula_sum            'C96 H86 Al B N2 O7'
_chemical_formula_weight         1417.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-08
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.11.15 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5585)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3470(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.16596(4)
_cell_length_b                   24.26807(8)
_cell_length_c                   21.69468(7)
_cell_measurement_reflns_used    180794
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.8150
_cell_measurement_theta_min      1.8100
_cell_volume                     7425.75(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -26.00  17.00   0.50    0.44    --  -48.30  19.00  90.00   86
  2  ω    -26.00  -1.00   0.50    0.44    --   14.00 112.00  59.07   50
  3  ω      8.00  33.00   0.50    0.44    --   38.00  95.00  52.57   50
  4  ω     26.00  51.00   0.50    0.44    --   50.00  83.00  52.23   50
  5  ω     36.00  62.00   0.50    0.44    --   58.00  77.00  81.28   52
  6  ω     73.00 100.00   0.50    0.44    --   58.00  78.00  92.89   54
  7  ω    105.00 132.00   0.50    0.44    --   70.00  77.00 118.75   54
  8  ω    128.00 154.00   0.50    1.74    --  107.75 129.00  37.00   52
  9  ω    126.00 153.00   0.50    1.74    --  107.75  77.00 -30.00   54
 10  ω    137.00 163.00   0.50    1.74    --  107.75  77.00 -60.00   52
 11  ω    150.00 178.00   0.50    1.74    --  107.75  70.00 -76.75   56
 12  ω    135.00 178.00   0.50    1.74    --  107.75  77.00 -90.00   86
 13  ω    145.00 178.00   0.50    1.74    --  107.75 125.00 -90.00   66
 14  ω    153.00 178.00   0.50    1.74    --  107.75 125.00-120.00   50
 15  ω    135.00 178.00   0.50    1.74    --  107.75  77.00-180.00   86
 16  ω    136.00 162.00   0.50    1.74    --  107.75  77.00-120.00   52
 17  ω    139.00 165.00   0.50    1.74    --  107.75  39.00-146.66   52
 18  ω    130.00 170.00   0.50    1.74    --  107.75 125.00 -60.00   80
 19  ω    140.00 174.00   0.50    1.74    --  107.75  77.00   0.00   68
 20  ω    143.00 173.00   0.50    1.74    --  107.75  77.00  70.64   60
 21  ω    143.00 169.00   0.50    1.74    --  107.75  77.00 120.00   52
 22  ω    153.00 178.00   0.50    1.74    --  107.75  77.00 150.00   50
 23  ω    135.00 172.00   0.50    1.74    --  107.75  81.00 101.54   74
 24  ω    142.00 177.00   0.50    1.74    --  107.75  45.00  60.00   70
 25  ω    145.00 171.00   0.50    1.74    --  107.75  45.00  90.00   52
 26  ω    136.00 177.00   0.50    1.74    --  107.75  61.00 120.00   82
 27  ω    137.00 170.00   0.50    1.74    --  107.75  76.00 135.48   66
 28  ω    125.00 165.00   0.50    1.74    --  107.75  77.00  30.00   80
 29  ω    139.00 175.00   0.50    1.74    --  107.75  30.00  30.00   72
 30  ω    119.00 178.00   0.50    1.74    --  107.75 125.00 150.00  118
 31  ω    119.00 177.00   0.50    1.74    --  107.75  46.00 157.26  116
 32  ω    100.00 125.00   0.50    0.44    --   54.00  80.00  26.28   50
 33  ω     91.00 117.00   0.50    0.44    --   50.00  83.00  52.23   52
 34  ω     67.00  94.00   0.50    1.74    --   90.00  81.00  64.73   54
 35  ω     82.00 110.00   0.50    1.74    --  102.00  72.00  97.35   56
 36  ω     93.00 129.00   0.50    1.74    --  107.75  61.00 120.00   72
 37  ω    101.00 127.00   0.50    1.74    --  107.75  45.00  60.00   52
 38  ω    102.00 178.00   0.50    1.74    --  107.75  42.00  47.36  152
 39  ω    104.00 169.00   0.50    1.74    --  107.75  45.00 -30.00  130
 40  ω    112.00 138.00   0.50    1.74    --  107.75 125.00-120.00   52
 41  ω    144.00 178.00   0.50    1.74    --  107.75 125.00-150.00   68
 42  ω    108.00 134.00   0.50    1.74    --  107.75 125.00-150.00   52
 43  ω    106.00 131.00   0.50    1.74    --  107.75 140.00-149.00   50
 44  ω    100.00 126.00   0.50    1.74    --  107.75 125.00 -90.00   52
 45  ω     86.00 121.00   0.50    1.74    --  107.75  77.00 -30.00   70
 46  ω     93.00 160.00   0.50    1.74    --  107.75  61.00 -90.00  134
 47  ω     93.00 166.00   0.50    1.74    --  107.75  61.00-120.00  146
 48  ω     97.00 137.00   0.50    1.74    --  107.75  61.00 -60.00   80
 49  ω     98.00 130.00   0.50    1.74    --  107.75  45.00 -90.00   64
 50  ω    102.00 128.00   0.50    1.74    --  107.75  39.00-146.66   52
 51  ω     99.00 178.00   0.50    1.74    --  107.75  30.00-180.00  158
 52  ω     86.00 116.00   0.50    1.74    --  107.75  77.00   0.00   60
 53  ω     86.00 111.00   0.50    1.74    --  107.75  77.00  30.00   50
 54  ω     95.00 130.00   0.50    1.74    --  107.75  61.00  60.00   70
 55  ω    104.00 136.00   0.50    1.74    --  107.75  30.00  30.00   64
 56  ω     98.00 139.00   0.50    1.74    --  107.75  45.00  90.00   82
 57  ω    102.00 160.00   0.50    1.74    --  107.75  15.00 150.00  116
 58  ω     78.00 104.00   0.50    1.74    --   98.00  75.00  18.76   52
 59  ω     93.00 159.00   0.50    1.74    --  107.75  61.00   0.00  132
 60  ω     89.00 114.00   0.50    1.74    --  107.75  76.00 135.48   50
 61  ω     86.00 124.00   0.50    1.74    --  107.75  77.00 150.00   76
 62  ω     80.00 114.00   0.50    1.74    --  102.00  79.00 133.06   68
 63  ω     87.00 118.00   0.50    1.74    --  107.75  77.00  70.64   62
 64  ω     86.00 137.00   0.50    1.74    --  107.75  77.00 120.00  102
 65  ω     84.00 119.00   0.50    1.74    --  107.75  81.00 101.54   70
 66  ω     86.00 162.00   0.50    1.74    --  107.75  77.00  60.00  152
 67  ω     93.00 141.00   0.50    1.74    --  107.75  61.00 -30.00   96
 68  ω     86.00 132.00   0.50    1.74    --  107.75  77.00 -90.00   92
 69  ω     94.00 141.00   0.50    1.74    --  107.75  61.00-150.00   94
 70  ω     89.00 127.00   0.50    1.74    --  107.75  77.00-180.00   76
 71  ω     86.00 173.00   0.50    1.74    --  107.75  77.00-150.00  174
 72  ω     93.00 121.00   0.50    1.74    --  107.75  61.00-180.00   56
 73  ω     86.00 125.00   0.50    1.74    --  107.75  77.00-120.00   78
 74  ω     90.00 146.00   0.50    1.74    --  107.75  70.00 -76.75  112
 75  ω     86.00 112.00   0.50    1.74    --  107.75  77.00 -60.00   52
 76  ω     68.00  94.00   0.50    1.74    --   90.00  83.00 -43.86   52
 77  ω     43.00  69.00   0.50    0.44    --   62.00  72.00  65.33   52
 78  ω     48.00  74.00   0.50    0.44    --   70.00  77.00 118.75   52
 79  ω     49.00  74.00   0.50    0.44    --   70.00  76.00  94.74   50
 80  ω     39.00 122.00   0.50    0.44    --   48.30  19.00  90.00  166
 81  ω     86.00 173.00   0.50    1.74    --  107.75  77.00  90.00  174
 82  ω     90.00 129.00   0.50    1.74    --  107.75 -90.00  -8.74   78
 83  ω     88.00 119.00   0.50    1.74    --  107.75-129.00 -35.00   62
 84  ω     91.00 122.00   0.50    1.74    --  107.75-133.00  -2.58   62
 85  ω     83.00 109.00   0.50    1.74    --  107.75 -94.00  60.00   52
 86  ω     79.00 116.00   0.50    1.74    --  107.75-125.00  90.00   74
 87  ω    103.00 128.00   0.50    1.74    --  107.75-140.00 151.00   50
 88  ω     75.00 101.00   0.50    1.74    --  107.75-140.00 151.00   52
 89  ω     74.00 116.00   0.50    1.74    --  107.75-125.00 120.00   84
 90  ω     81.00 107.00   0.50    1.74    --  107.75-125.00 150.00   52
 91  ω     40.00 104.00   0.50    0.44    --   48.30-140.00 151.00  128
 92  ω     36.00  98.00   0.50    1.74    --  107.75 -77.00 120.00  124
 93  ω     82.00 108.00   0.50    1.74    --  107.75-125.00  30.00   52
 94  ω     74.00 116.00   0.50    1.74    --  107.75-125.00   0.00   84
 95  ω     88.00 114.00   0.50    1.74    --  107.75-125.00 -90.00   52
 96  ω     84.00 109.00   0.50    1.74    --  107.75 -94.00-120.00   50
 97  ω     79.00 116.00   0.50    1.74    --  107.75-125.00-150.00   74
 98  ω     88.00 114.00   0.50    1.74    --  107.75-125.00-180.00   52
 99  ω     72.00 105.00   0.50    1.74    --  107.75 -77.00-180.00   66
100  ω     76.00 116.00   0.50    1.74    --  107.75-125.00-120.00   80
101  ω     34.00  96.00   0.50    0.44    --   48.30-129.00 -35.00  124
102  ω     38.00  94.00   0.50    1.74    --  107.75 -77.00   0.00  112
103  ω     37.00  64.00   0.50    1.74    --  107.75 -61.00  90.00   54
104  ω     39.00  70.00   0.50    1.74    --  107.75 -61.00  60.00   62
105  ω     46.00  72.00   0.50    1.74    --  107.75 -81.00  21.43   52
106  ω     42.00  71.00   0.50    1.74    --  107.75 -61.00 -60.00   58
107  ω     44.00  83.00   0.50    1.74    --  107.75 -94.00 -90.00   78
108  ω     39.00  64.00   0.50    1.74    --  107.75-125.00-150.00   50
109  ω     36.00  65.00   0.50    1.74    --  107.75-125.00-120.00   58
110  ω     45.00 113.00   0.50    1.74    --  107.75-118.00 -82.46  136
111  ω     44.00  70.00   0.50    1.74    --  107.75-125.00-180.00   52
112  ω     36.00  62.00   0.50    1.74    --  107.75 -77.00-180.00   52
113  ω     37.00  70.00   0.50    1.74    --  107.75 -77.00-150.00   66
114  ω     36.00 104.00   0.50    1.74    --  107.75 -77.00 -90.00  136
115  ω     42.00  68.00   0.50    1.74    --  107.75-133.00  -2.58   52
116  ω     38.00  79.00   0.50    1.74    --  107.75 -94.00  60.00   82
117  ω     37.00  63.00   0.50    1.74    --  107.75-125.00 120.00   52
118  ω     36.00  65.00   0.50    1.74    --  107.75-125.00 150.00   58
119  ω     36.00  61.00   0.50    1.74    --  107.75-125.00  90.00   50
120  ω     36.00  87.00   0.50    1.74    --  107.75 -90.00  -8.74  102
121  ω     36.00  66.00   0.50    1.74    --  107.75 -94.00-120.00   60
122  ω     40.00  67.00   0.50    1.74    --  107.75-125.00 -90.00   54
123  ω     39.00  89.00   0.50    1.74    --  107.75 -77.00 -60.00  100
124  ω     39.00  64.00   0.50    1.74    --  107.75-125.00   0.00   50
125  ω     36.00  61.00   0.50    1.74    --  107.75 -61.00 150.00   50
126  ω     20.00  46.00   0.50    0.44    --   46.00  89.00 163.02   52
127  ω     20.00  45.00   0.50    0.44    --   46.00  86.00 134.53   50
128  ω     20.00  45.00   0.50    0.44    --   46.00  86.00 105.03   50
129  ω     36.00  61.00   0.50    0.44    --   58.00  78.00  92.89   50
130  ω     48.00  74.00   0.50    0.44    --   70.00  77.00  29.60   52
131  ω     31.00  64.00   0.50    0.44    --   54.00  80.00  26.28   66
132  ω     27.00  87.00   0.50    0.44    --   50.00  80.00 -58.97  120
133  ω     49.00  87.00   0.50    0.44    --   70.00  76.00 -50.18   76
134  ω     48.00  74.00   0.50    0.44    --   70.00  77.00 -73.43   52
135  ω     49.00  74.00   0.50    0.44    --   70.00  76.00-106.96   50
136  ω     32.00  91.00   0.50    0.44    --   54.00  77.00 -18.92  118
137  ω     33.00  89.00   0.50    0.44    --   54.00  77.00 -95.21  112
138  ω     70.00 117.00   0.50    1.74    --   94.00  82.00-179.44   94
139  ω     36.00  62.00   0.50    0.44    --   58.00  77.00-146.89   52
140  ω     34.00  61.00   0.50    0.44    --   58.00  82.00-137.93   54
141  ω     15.00  40.00   0.50    0.44    --   42.00  88.00 -88.48   50
142  ω      1.00  26.00   0.50    0.44    --   30.00  95.00 -21.42   50
143  ω     -5.00  21.00   0.50    0.44    --   26.00 100.00-129.44   52
144  ω    -25.00   0.00   0.50    0.44    --   14.00 111.00-173.34   50
145  ω    -42.00 -12.00   0.50    0.44    --    6.00 128.00-128.76   60
146  ω    -76.00 -51.00   0.50    0.44    --  -48.30 140.00-149.00   50
147  ω    -84.00 -59.00   0.50    1.74    --  -86.25 140.00-149.00   50
148  ω    -94.00 -12.00   0.50    0.44    --  -48.30 129.00  37.00  164
149  ω    -78.00 -53.00   0.50    1.74    --  -86.25 129.00  37.00   50
150  ω   -114.00 -37.00   0.50    0.44    --  -48.30 -37.00-120.00  154
151  ω    -69.00 -43.00   0.50    0.44    --  -66.00 -82.00 -76.51   52
152  ω    -64.00 -38.00   0.50    0.44    --  -62.00 -82.00 -10.29   52
153  ω    -77.00 -45.00   0.50    1.74    --  -70.00 -83.00 -10.80   64
154  ω    -75.00 -50.00   0.50    1.74    --  -74.00 -81.00 -31.49   50
155  ω    -82.00 -57.00   0.50    1.74    --  -78.00 -75.00  37.41   50
156  ω    -75.00 -49.00   0.50    1.74    --  -74.00 -83.00  70.79   52
157  ω    -79.00 -39.00   0.50    0.44    --  -62.00 -79.00 115.56   80
158  ω    -55.00 -29.00   0.50    0.44    --  -54.00 -83.00 152.34   52
159  ω    -72.00 -46.00   0.50    1.74    --  -70.00 -83.00 159.49   52
160  ω    -77.00 -45.00   0.50    0.44    --  -66.00 -74.00 165.60   64
161  ω    -80.00 -54.00   0.50    1.74    --  -78.00 -82.00 167.84   52
162  ω    -88.00 -53.00   0.50    1.74    --  -78.00 -83.00 133.70   70
163  ω    -91.00 -65.00   0.50    1.74    --  -86.25 -77.00 120.00   52
164  ω    -92.00 -64.00   0.50    1.74    --  -86.25 -80.00 115.03   56
165  ω   -108.00 -82.00   0.50    0.44    --  -48.30-140.00 151.00   52
166  ω    -87.00 -61.00   0.50    1.74    --  -86.00 -83.00 -38.29   52
167  ω    -90.00 -64.00   0.50    1.74    --  -86.25 -78.00 -99.28   52
168  ω    -77.00 -51.00   0.50    1.74    --  -74.00 -82.00-136.19   52
169  ω    -76.00 -50.00   0.50    1.74    --  -74.00 -82.00-160.31   52
170  ω    -79.00 -54.00   0.50    1.74    --  -78.00 -82.00-162.35   50
171  ω    -89.00 -63.00   0.50    1.74    --  -86.25 -80.00-131.21   52
172  ω    -90.00 -64.00   0.50    1.74    --  -86.25 -77.00-120.00   52
173  ω    -93.00 -66.00   0.50    1.74    --  -86.25 -72.00-150.51   54
174  ω    -89.00 -64.00   0.50    1.74    --  -86.25 -77.00 -90.00   50
175  ω    -90.00 -64.00   0.50    1.74    --  -86.25 -78.00 -67.93   52
176  ω   -101.00 -61.00   0.50    1.74    --  -82.00 -75.00 -28.15   80
177  ω    -91.00 -65.00   0.50    1.74    --  -86.25 -75.00   1.25   52
178  ω    -95.00 -68.00   0.50    1.74    --  -86.25 -69.00   1.86   54
179  ω    -92.00 -66.00   0.50    1.74    --  -86.25 -74.00  39.84   52
180  ω   -109.00 -64.00   0.50    1.74    --  -86.25 -77.00  30.00   90
181  ω   -118.00 -93.00   0.50    0.44    --  -48.30-129.00 -35.00   50
182  ω   -137.00-112.00   0.50    1.74    --  -86.25-129.00 -35.00   50
183  ω   -126.00-100.00   0.50    0.44    --  -66.00 -82.00 -76.51   52
184  ω   -133.00 -99.00   0.50    1.74    --  -86.25 -69.00   1.86   68
185  ω   -157.00 -65.00   0.50    1.74    --  -86.25 -75.00 130.85  184
186  ω   -105.00 -65.00   0.50    1.74    --  -86.25 -75.00 155.83   80
187  ω   -133.00-108.00   0.50    1.74    --  -86.25-140.00 151.00   50
188  ω   -126.00 -61.00   0.50    1.74    --  -82.00 -74.00-179.89  130
189  ω     36.00  63.00   0.50    1.74    --  107.75 -61.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035310000
_diffrn_orient_matrix_UB_12      -0.0634123000
_diffrn_orient_matrix_UB_13      -0.0023344000
_diffrn_orient_matrix_UB_21      -0.0319398000
_diffrn_orient_matrix_UB_22      -0.0012187000
_diffrn_orient_matrix_UB_23      0.0659523000
_diffrn_orient_matrix_UB_31      -0.1044015000
_diffrn_orient_matrix_UB_32      0.0025281000
_diffrn_orient_matrix_UB_33      -0.0270527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            367185
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.077
_diffrn_reflns_theta_min         1.820
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
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 orange'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 13431 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1931
_refine_ls_number_reflns         30389
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0393
_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)+(0.0671P)²+1.6847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                29427
_reflns_number_total             30389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03492_si_002.cif
_cod_data_source_block           rakh1_abs
_cod_database_code               4518134
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C192H164Al2B2N4O14
_chemical_oxdiff_usercomment     'Crystallized from THF.'
_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.
;
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.89
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C113(H11C,H11D), C145(H14A,H14B), C146(H14C,H14D), C161(H16D,
 H16E), C162(H16F,H16G), C163(H16H,H16I), C164(H16J,H16K), C165(H16L,H16M),
 C166(H16N,H16O), C167(H16P,H16Q), C168(H16R,H16S), C212(H21A,H21B), C213(H21C,
 H21D), C245(H24A,H24B), C246(H24C,H24D), C261(H26D,H26E), C262(H26F,H26G),
 C263(H26H,H26I), C264(H26J,H26K), C265(H26L,H26M), C266(H26N,H26O), C267(H26P,
 H26Q), C268(H26R,H26S), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB),
 C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB)
2.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C106(H106), C107(H107), C109(H109), C110(H110),
 C115(H115), C120(H120), C122(H122), C123(H123), C125(H125), C126(H126),
 C127(H127), C128(H128), C133(H133), C134(H134), C135(H135), C136(H136),
 C138(H138), C139(H139), C141(H141), C143(H143), C148(H148), C149(H149),
 C155(H155), C156(H156), C158(H158), C159(H159), C203(H203), C204(H204),
 C206(H206), C207(H207), C209(H209), C210(H210), C215(H215), C220(H220),
 C222(H222), C223(H223), C225(H225), C226(H226), C227(H227), C228(H228),
 C233(H233), C234(H234), C235(H235), C236(H236), C238(H238), C239(H239),
 C241(H241), C243(H243), C248(H248), C249(H249), C255(H255), C256(H256),
 C258(H258), C259(H259), C170(H170), C171(H171), C172(H172), C173(H173),
 C174(H174), C176(H176), C177(H177), C178(H178), C179(H179), C180(H180),
 C182(H182), C183(H183), C184(H184), C185(H185), C186(H186), C188(H188),
 C189(H189), C190(H190), C191(H191), C192(H192), C270(H270), C271(H271),
 C272(H272), C273(H273), C274(H274), C276(H276), C277(H277), C278(H278),
 C279(H279), C280(H280), C282(H282), C283(H283), C284(H284), C285(H285),
 C286(H286), C288(H288), C289(H289), C290(H290), C291(H291), C292(H292)
2.c Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C160(H16A,H16B,H16C), C201(H20A,H20B,H20C), C260(H26A,
 H26B,H26C)
;
_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 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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 0.77502(5) 0.53830(3) 0.48218(3) 0.02246(13) Uani 1 1 d . . . . .
O11 O 1.19720(16) 0.61549(10) 0.38467(9) 0.0459(5) Uani 1 1 d . . . . .
O13 O 0.88528(12) 0.54240(6) 0.53426(7) 0.0245(3) Uani 1 1 d . . . . .
O14 O 0.66259(12) 0.54162(6) 0.43213(7) 0.0243(3) Uani 1 1 d . . . . .
O15 O 0.34087(14) 0.60284(8) 0.58411(9) 0.0372(4) Uani 1 1 d . . . . .
O16 O 0.72389(12) 0.59351(7) 0.53609(8) 0.0256(3) Uani 1 1 d . . . . .
O17 O 0.82231(12) 0.59715(7) 0.43122(8) 0.0277(3) Uani 1 1 d . . . . .
N11 N 0.73593(14) 0.47362(8) 0.53167(9) 0.0229(4) Uani 1 1 d . . . . .
N12 N 0.82470(14) 0.48072(8) 0.42788(9) 0.0237(4) Uani 1 1 d . . . . .
C101 C 1.2121(3) 0.56756(16) 0.34897(15) 0.0513(8) Uani 1 1 d . . . . .
H10A H 1.232964 0.578501 0.308913 0.077 Uiso 1 1 calc GR . . . .
H10B H 1.152800 0.546726 0.342270 0.077 Uiso 1 1 calc GR . . . .
H10C H 1.260888 0.544486 0.371145 0.077 Uiso 1 1 calc GR . . . .
C102 C 1.15900(19) 0.60793(12) 0.43992(13) 0.0354(6) Uani 1 1 d . . . . .
C103 C 1.1332(2) 0.65551(12) 0.46929(13) 0.0386(6) Uani 1 1 d . . . . .
H103 H 1.145070 0.690453 0.451871 0.046 Uiso 1 1 calc R . . . .
C104 C 1.0900(2) 0.65245(11) 0.52397(13) 0.0354(6) Uani 1 1 d . . . . .
H104 H 1.071682 0.685462 0.543159 0.043 Uiso 1 1 calc R . . . .
C105 C 1.07293(18) 0.60169(10) 0.55147(12) 0.0299(5) Uani 1 1 d . . . . .
C106 C 1.10094(18) 0.55429(11) 0.52206(12) 0.0303(5) Uani 1 1 d . . . . .
H106 H 1.090629 0.519335 0.539985 0.036 Uiso 1 1 calc R . . . .
C107 C 1.14405(19) 0.55699(12) 0.46654(12) 0.0333(5) Uani 1 1 d . . . . .
H107 H 1.162929 0.524165 0.447231 0.040 Uiso 1 1 calc R . . . .
C108 C 1.03909(18) 0.60042(10) 0.61456(11) 0.0283(5) Uani 1 1 d . . . . .
C109 C 1.0923(2) 0.63177(11) 0.65917(13) 0.0346(5) Uani 1 1 d . . . . .
H109 H 1.140764 0.654849 0.646033 0.041 Uiso 1 1 calc R . . . .
C110 C 1.0782(2) 0.63110(11) 0.72267(13) 0.0366(6) Uani 1 1 d . . . . .
H110 H 1.114994 0.653933 0.751213 0.044 Uiso 1 1 calc R . . . .
C111 C 1.0105(2) 0.59698(10) 0.74224(12) 0.0316(5) Uani 1 1 d . . . . .
C112 C 0.9818(2) 0.58407(12) 0.80632(12) 0.0360(6) Uani 1 1 d . . . . .
H11A H 0.961403 0.617970 0.826729 0.043 Uiso 1 1 calc R . . . .
H11B H 1.035385 0.567479 0.832481 0.043 Uiso 1 1 calc R . . . .
C113 C 0.8991(2) 0.54305(11) 0.79605(12) 0.0334(5) Uani 1 1 d . . . . .
H11C H 0.914487 0.508068 0.818234 0.040 Uiso 1 1 calc R . . . .
H11D H 0.840665 0.558624 0.810775 0.040 Uiso 1 1 calc R . . . .
C114 C 0.88679(19) 0.53375(10) 0.72679(11) 0.0293(5) Uani 1 1 d . . . . .
C115 C 0.82661(18) 0.50129(10) 0.69093(11) 0.0283(5) Uani 1 1 d . . . . .
H115 H 0.784663 0.476965 0.709185 0.034 Uiso 1 1 calc R . . . .
C116 C 0.82708(18) 0.50416(10) 0.62474(11) 0.0260(5) Uani 1 1 d . . . . .
C117 C 0.89159(17) 0.53746(9) 0.59516(11) 0.0247(5) Uani 1 1 d . . . . .
C118 C 0.96365(18) 0.56711(10) 0.63368(11) 0.0271(5) Uani 1 1 d . . . . .
C119 C 0.95406(18) 0.56590(10) 0.69824(11) 0.0273(5) Uani 1 1 d . . . . .
C120 C 0.76386(17) 0.46755(10) 0.58977(11) 0.0255(5) Uani 1 1 d . . . . .
H120 H 0.740747 0.436617 0.610601 0.031 Uiso 1 1 calc R . . . .
C121 C 0.69151(16) 0.42613(9) 0.50113(10) 0.0228(4) Uani 1 1 d . . . . .
C122 C 0.59198(17) 0.42249(10) 0.49415(10) 0.0252(4) Uani 1 1 d . . . . .
H122 H 0.554531 0.449967 0.511365 0.030 Uiso 1 1 calc R . . . .
C123 C 0.54961(17) 0.37907(10) 0.46237(10) 0.0254(4) Uani 1 1 d . . . . .
H123 H 0.482504 0.375769 0.458884 0.030 Uiso 1 1 calc R . . . .
C124 C 0.60450(17) 0.33901(9) 0.43465(10) 0.0249(4) Uani 1 1 d . . . . .
C125 C 0.56073(18) 0.29691(10) 0.39665(11) 0.0286(5) Uani 1 1 d . . . . .
H125 H 0.493550 0.294122 0.392102 0.034 Uiso 1 1 calc R . . . .
C126 C 0.6135(2) 0.26027(10) 0.36647(12) 0.0320(5) Uani 1 1 d . . . . .
H126 H 0.583157 0.233005 0.340170 0.038 Uiso 1 1 calc R . . . .
C127 C 0.7133(2) 0.26327(11) 0.37466(12) 0.0333(5) Uani 1 1 d . . . . .
H127 H 0.749941 0.237441 0.354220 0.040 Uiso 1 1 calc R . . . .
C128 C 0.75805(18) 0.30285(10) 0.41164(11) 0.0291(5) Uani 1 1 d . . . . .
H128 H 0.825361 0.303962 0.416720 0.035 Uiso 1 1 calc R . . . .
C129 C 0.70532(17) 0.34224(9) 0.44249(10) 0.0244(4) Uani 1 1 d . . . . .
C130 C 0.74906(17) 0.38657(9) 0.47808(10) 0.0241(4) Uani 1 1 d . . . . .
C131 C 0.85410(17) 0.39445(9) 0.48246(10) 0.0245(4) Uani 1 1 d . . . . .
C132 C 0.91993(18) 0.35691(9) 0.51398(11) 0.0255(5) Uani 1 1 d . . . . .
C133 C 0.89039(19) 0.31253(10) 0.54973(12) 0.0308(5) Uani 1 1 d . . . . .
H133 H 0.824676 0.306371 0.552419 0.037 Uiso 1 1 calc R . . . .
C134 C 0.9561(2) 0.27808(11) 0.58073(13) 0.0346(5) Uani 1 1 d . . . . .
H134 H 0.935052 0.249041 0.605428 0.041 Uiso 1 1 calc R . . . .
C135 C 1.0534(2) 0.28520(11) 0.57641(12) 0.0341(5) Uani 1 1 d . . . . .
H135 H 1.097680 0.260573 0.597305 0.041 Uiso 1 1 calc R . . . .
C136 C 1.08475(19) 0.32765(10) 0.54208(12) 0.0309(5) Uani 1 1 d . . . . .
H136 H 1.150766 0.332204 0.539054 0.037 Uiso 1 1 calc R . . . .
C137 C 1.01933(18) 0.36490(10) 0.51096(11) 0.0272(5) Uani 1 1 d . . . . .
C138 C 1.05066(18) 0.41106(10) 0.47880(11) 0.0295(5) Uani 1 1 d . . . . .
H138 H 1.116595 0.416239 0.475978 0.035 Uiso 1 1 calc R . . . .
C139 C 0.98787(18) 0.44815(10) 0.45185(11) 0.0290(5) Uani 1 1 d . . . . .
H139 H 1.010081 0.479509 0.431327 0.035 Uiso 1 1 calc R . . . .
C140 C 0.88980(17) 0.44009(9) 0.45436(10) 0.0239(4) Uani 1 1 d . . . . .
C141 C 0.78826(17) 0.47175(10) 0.37177(11) 0.0257(5) Uani 1 1 d . . . . .
H141 H 0.812369 0.441480 0.350320 0.031 Uiso 1 1 calc R . . . .
C142 C 0.71473(17) 0.50376(10) 0.33958(11) 0.0261(5) Uani 1 1 d . . . . .
C143 C 0.70879(18) 0.49933(10) 0.27348(11) 0.0295(5) Uani 1 1 d . . . . .
H143 H 0.748918 0.474555 0.254275 0.035 Uiso 1 1 calc R . . . .
C144 C 0.64588(19) 0.53058(11) 0.23888(11) 0.0297(5) Uani 1 1 d . . . . .
C145 C 0.6281(2) 0.53830(11) 0.16938(11) 0.0342(6) Uani 1 1 d . . . . .
H14A H 0.609800 0.503034 0.148653 0.041 Uiso 1 1 calc R . . . .
H14B H 0.685212 0.552895 0.151987 0.041 Uiso 1 1 calc R . . . .
C146 C 0.5459(2) 0.58021(12) 0.16146(12) 0.0377(6) Uani 1 1 d . . . . .
H14C H 0.566429 0.614393 0.141669 0.045 Uiso 1 1 calc R . . . .
H14D H 0.491248 0.564528 0.135520 0.045 Uiso 1 1 calc R . . . .
C147 C 0.51961(19) 0.59194(10) 0.22593(11) 0.0308(5) Uani 1 1 d . . . . .
C148 C 0.4511(2) 0.62467(11) 0.24646(12) 0.0360(6) Uani 1 1 d . . . . .
H148 H 0.411078 0.646263 0.218388 0.043 Uiso 1 1 calc R . . . .
C149 C 0.4410(2) 0.62568(11) 0.31056(12) 0.0339(5) Uani 1 1 d . . . . .
H149 H 0.391804 0.647641 0.324572 0.041 Uiso 1 1 calc R . . . .
C150 C 0.49892(18) 0.59643(10) 0.35452(11) 0.0283(5) Uani 1 1 d . . . . .
C151 C 0.57576(18) 0.56458(10) 0.33428(11) 0.0265(5) Uani 1 1 d . . . . .
C152 C 0.65166(17) 0.53655(9) 0.37112(11) 0.0241(4) Uani 1 1 d . . . . .
C153 C 0.58042(18) 0.56252(10) 0.26911(11) 0.0284(5) Uani 1 1 d . . . . .
C154 C 0.46729(17) 0.59672(10) 0.41792(11) 0.0270(5) Uani 1 1 d . . . . .
C155 C 0.43951(19) 0.64635(10) 0.44420(12) 0.0318(5) Uani 1 1 d . . . . .
H155 H 0.449690 0.680156 0.423769 0.038 Uiso 1 1 calc R . . . .
C156 C 0.3977(2) 0.64692(11) 0.49919(13) 0.0338(5) Uani 1 1 d . . . . .
H156 H 0.379081 0.680931 0.516040 0.041 Uiso 1 1 calc R . . . .
C157 C 0.38260(18) 0.59775(11) 0.53009(12) 0.0300(5) Uani 1 1 d . . . . .
C158 C 0.41029(18) 0.54822(10) 0.50526(12) 0.0286(5) Uani 1 1 d . . . . .
H158 H 0.401053 0.514538 0.526190 0.034 Uiso 1 1 calc R . . . .
C159 C 0.45178(17) 0.54821(10) 0.44938(11) 0.0266(5) Uani 1 1 d . . . . .
H159 H 0.469866 0.514126 0.432427 0.032 Uiso 1 1 calc R . . . .
C160 C 0.3184(2) 0.55320(12) 0.61472(13) 0.0376(6) Uani 1 1 d . . . . .
H16A H 0.280541 0.529257 0.585615 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.282042 0.561987 0.649738 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.377083 0.534225 0.629846 0.056 Uiso 1 1 calc GR . . . .
C161 C 0.77571(18) 0.64083(10) 0.56513(12) 0.0293(5) Uani 1 1 d . . . . .
H16D H 0.817464 0.657871 0.536328 0.035 Uiso 1 1 calc R . . . .
H16E H 0.814535 0.629578 0.603361 0.035 Uiso 1 1 calc R . . . .
C162 C 0.69802(19) 0.67986(10) 0.57953(12) 0.0321(5) Uani 1 1 d . . . . .
H16F H 0.673357 0.700999 0.542443 0.039 Uiso 1 1 calc R . . . .
H16G H 0.719983 0.705793 0.613071 0.039 Uiso 1 1 calc R . . . .
C163 C 0.6237(2) 0.63981(11) 0.60015(13) 0.0347(5) Uani 1 1 d . . . . .
H16H H 0.641511 0.626011 0.642590 0.042 Uiso 1 1 calc R . . . .
H16I H 0.560341 0.657228 0.598492 0.042 Uiso 1 1 calc R . . . .
C164 C 0.62601(18) 0.59440(10) 0.55298(12) 0.0297(5) Uani 1 1 d . . . . .
H16J H 0.609134 0.558607 0.570909 0.036 Uiso 1 1 calc R . . . .
H16K H 0.581080 0.602178 0.516289 0.036 Uiso 1 1 calc R . . . .
C165 C 0.7706(2) 0.64612(10) 0.40827(13) 0.0336(5) Uani 1 1 d . . . . .
H16L H 0.727840 0.659676 0.438491 0.040 Uiso 1 1 calc R . . . .
H16M H 0.733200 0.638781 0.368275 0.040 Uiso 1 1 calc R . . . .
C166 C 0.8503(2) 0.68679(11) 0.40060(13) 0.0391(6) Uani 1 1 d . . . . .
H16N H 0.828710 0.717218 0.372331 0.047 Uiso 1 1 calc R . . . .
H16O H 0.875576 0.702391 0.440970 0.047 Uiso 1 1 calc R . . . .
C167 C 0.9226(2) 0.65185(11) 0.37337(13) 0.0369(6) Uani 1 1 d . . . . .
H16P H 0.986801 0.668026 0.381078 0.044 Uiso 1 1 calc R . . . .
H16Q H 0.907232 0.647131 0.328226 0.044 Uiso 1 1 calc R . . . .
C168 C 0.91589(19) 0.59720(11) 0.40745(12) 0.0319(5) Uani 1 1 d . . . . .
H16R H 0.921816 0.565847 0.378866 0.038 Uiso 1 1 calc R . . . .
H16S H 0.966678 0.594376 0.441874 0.038 Uiso 1 1 calc R . . . .
Al2 Al 0.24278(5) 0.04523(3) 0.49061(3) 0.02262(14) Uani 1 1 d . . . . .
O21 O 0.66235(16) 0.12567(9) 0.39795(10) 0.0437(5) Uani 1 1 d . . . . .
O22 O 0.35247(12) 0.04816(7) 0.54341(7) 0.0252(3) Uani 1 1 d . . . . .
O23 O 0.13061(12) 0.04762(6) 0.44053(7) 0.0244(3) Uani 1 1 d . . . . .
O24 O -0.19019(15) 0.10211(9) 0.59865(10) 0.0413(4) Uani 1 1 d . . . . .
O25 O 0.18714(12) 0.09745(7) 0.54654(8) 0.0274(3) Uani 1 1 d . . . . .
O26 O 0.28703(12) 0.10857(7) 0.44530(8) 0.0274(3) Uani 1 1 d . . . . .
N21 N 0.20566(13) -0.02237(8) 0.53606(9) 0.0226(4) Uani 1 1 d . . . . .
N22 N 0.29585(14) -0.00850(8) 0.43289(9) 0.0243(4) Uani 1 1 d . . . . .
C201 C 0.6743(3) 0.07878(15) 0.36026(15) 0.0501(8) Uani 1 1 d . . . . .
H20A H 0.687992 0.090785 0.318888 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.616123 0.056737 0.357033 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.727189 0.056460 0.378874 0.075 Uiso 1 1 calc GR . . . .
C202 C 0.62506(19) 0.11676(12) 0.45349(13) 0.0352(6) Uani 1 1 d . . . . .
C203 C 0.61180(19) 0.06515(11) 0.47839(13) 0.0336(5) Uani 1 1 d . . . . .
H203 H 0.631784 0.033063 0.458162 0.040 Uiso 1 1 calc R . . . .
C204 C 0.56866(18) 0.06065(11) 0.53370(12) 0.0311(5) Uani 1 1 d . . . . .
H204 H 0.558335 0.025115 0.550168 0.037 Uiso 1 1 calc R . . . .
C205 C 0.54069(18) 0.10673(10) 0.56498(12) 0.0303(5) Uani 1 1 d . . . . .
C206 C 0.5574(2) 0.15861(11) 0.53965(13) 0.0344(5) Uani 1 1 d . . . . .
H206 H 0.539489 0.190854 0.560476 0.041 Uiso 1 1 calc R . . . .
C207 C 0.5997(2) 0.16371(11) 0.48470(14) 0.0383(6) Uani 1 1 d . . . . .
H207 H 0.611346 0.199193 0.468506 0.046 Uiso 1 1 calc R . . . .
C208 C 0.50705(19) 0.10243(10) 0.62797(12) 0.0293(5) Uani 1 1 d . . . . .
C209 C 0.5610(2) 0.13071(11) 0.67462(13) 0.0345(5) Uani 1 1 d . . . . .
H209 H 0.609597 0.154553 0.663093 0.041 Uiso 1 1 calc R . . . .
C210 C 0.5479(2) 0.12601(11) 0.73776(13) 0.0356(6) Uani 1 1 d . . . . .
H210 H 0.586074 0.146502 0.767934 0.043 Uiso 1 1 calc R . . . .
C211 C 0.4787(2) 0.09121(11) 0.75490(12) 0.0319(5) Uani 1 1 d . . . . .
C212 C 0.4504(2) 0.07533(11) 0.81792(12) 0.0351(6) Uani 1 1 d . . . . .
H21A H 0.430923 0.108222 0.840598 0.042 Uiso 1 1 calc R . . . .
H21B H 0.503618 0.057104 0.842798 0.042 Uiso 1 1 calc R . . . .
C213 C 0.3662(2) 0.03518(11) 0.80484(11) 0.0339(5) Uani 1 1 d . . . . .
H21C H 0.380568 -0.000977 0.824669 0.041 Uiso 1 1 calc R . . . .
H21D H 0.308084 0.050307 0.820502 0.041 Uiso 1 1 calc R . . . .
C214 C 0.35401(19) 0.02962(10) 0.73512(11) 0.0282(5) Uani 1 1 d . . . . .
C215 C 0.29417(18) -0.00127(10) 0.69716(11) 0.0281(5) Uani 1 1 d . . . . .
H215 H 0.252323 -0.026727 0.713762 0.034 Uiso 1 1 calc R . . . .
C216 C 0.29484(18) 0.00497(10) 0.63142(11) 0.0257(5) Uani 1 1 d . . . . .
C217 C 0.35857(17) 0.04042(9) 0.60397(11) 0.0249(5) Uani 1 1 d . . . . .
C218 C 0.43058(18) 0.06824(10) 0.64450(11) 0.0270(5) Uani 1 1 d . . . . .
C219 C 0.42081(18) 0.06348(10) 0.70885(11) 0.0274(5) Uani 1 1 d . . . . .
C220 C 0.23358(17) -0.03065(10) 0.59392(10) 0.0248(4) Uani 1 1 d . . . . .
H220 H 0.211525 -0.062931 0.612770 0.030 Uiso 1 1 calc R . . . .
C221 C 0.16393(17) -0.06918(9) 0.50327(10) 0.0230(4) Uani 1 1 d . . . . .
C222 C 0.06456(17) -0.07570(9) 0.49729(10) 0.0249(4) Uani 1 1 d . . . . .
H222 H 0.025402 -0.049846 0.515725 0.030 Uiso 1 1 calc R . . . .
C223 C 0.02501(17) -0.11956(10) 0.46471(10) 0.0258(5) Uani 1 1 d . . . . .
H223 H -0.041596 -0.125145 0.462539 0.031 Uiso 1 1 calc R . . . .
C224 C 0.08192(17) -0.15665(9) 0.43425(10) 0.0255(5) Uani 1 1 d . . . . .
C225 C 0.04096(19) -0.19921(10) 0.39534(11) 0.0299(5) Uani 1 1 d . . . . .
H225 H -0.025696 -0.204768 0.392331 0.036 Uiso 1 1 calc R . . . .
C226 C 0.0959(2) -0.23223(10) 0.36223(12) 0.0331(5) Uani 1 1 d . . . . .
H226 H 0.067294 -0.259657 0.335390 0.040 Uiso 1 1 calc R . . . .
C227 C 0.1949(2) -0.22546(11) 0.36803(12) 0.0350(6) Uani 1 1 d . . . . .
H227 H 0.232958 -0.248702 0.345231 0.042 Uiso 1 1 calc R . . . .
C228 C 0.23741(19) -0.18575(10) 0.40615(12) 0.0310(5) Uani 1 1 d . . . . .
H228 H 0.304475 -0.182116 0.409876 0.037 Uiso 1 1 calc R . . . .
C229 C 0.18209(17) -0.15004(9) 0.44009(10) 0.0248(4) Uani 1 1 d . . . . .
C230 C 0.22301(17) -0.10615(9) 0.47740(10) 0.0241(4) Uani 1 1 d . . . . .
C231 C 0.32796(16) -0.09657(9) 0.48265(10) 0.0238(4) Uani 1 1 d . . . . .
C232 C 0.39464(17) -0.13471(10) 0.51241(11) 0.0253(5) Uani 1 1 d . . . . .
C233 C 0.36562(19) -0.18144(10) 0.54462(11) 0.0301(5) Uani 1 1 d . . . . .
H233 H 0.299905 -0.188443 0.546193 0.036 Uiso 1 1 calc R . . . .
C234 C 0.4309(2) -0.21683(10) 0.57362(12) 0.0325(5) Uani 1 1 d . . . . .
H234 H 0.409982 -0.247824 0.595393 0.039 Uiso 1 1 calc R . . . .
C235 C 0.5284(2) -0.20764(11) 0.57142(12) 0.0338(5) Uani 1 1 d . . . . .
H235 H 0.573008 -0.232768 0.591078 0.041 Uiso 1 1 calc R . . . .
C236 C 0.55951(18) -0.16268(11) 0.54109(12) 0.0318(5) Uani 1 1 d . . . . .
H236 H 0.625594 -0.156723 0.539885 0.038 Uiso 1 1 calc R . . . .
C237 C 0.49356(18) -0.12479(10) 0.51134(11) 0.0280(5) Uani 1 1 d . . . . .
C238 C 0.52417(18) -0.07707(11) 0.48165(13) 0.0328(5) Uani 1 1 d . . . . .
H238 H 0.590016 -0.070854 0.479621 0.039 Uiso 1 1 calc R . . . .
C239 C 0.45995(18) -0.03985(10) 0.45585(12) 0.0303(5) Uani 1 1 d . . . . .
H239 H 0.481234 -0.007452 0.436831 0.036 Uiso 1 1 calc R . . . .
C240 C 0.36210(17) -0.04943(9) 0.45740(10) 0.0246(4) Uani 1 1 d . . . . .
C241 C 0.25932(17) -0.01616(10) 0.37656(11) 0.0266(5) Uani 1 1 d . . . . .
H241 H 0.285450 -0.044843 0.353652 0.032 Uiso 1 1 calc R . . . .
C242 C 0.18292(18) 0.01493(10) 0.34591(11) 0.0278(5) Uani 1 1 d . . . . .
C243 C 0.17493(19) 0.01192(11) 0.27952(11) 0.0317(5) Uani 1 1 d . . . . .
H243 H 0.216915 -0.010644 0.258932 0.038 Uiso 1 1 calc R . . . .
C244 C 0.1073(2) 0.04142(11) 0.24692(11) 0.0322(5) Uani 1 1 d . . . . .
C245 C 0.0846(2) 0.04937(12) 0.17770(12) 0.0376(6) Uani 1 1 d . . . . .
H24A H 0.067917 0.013847 0.157063 0.045 Uiso 1 1 calc R . . . .
H24B H 0.139344 0.065600 0.158925 0.045 Uiso 1 1 calc R . . . .
C246 C -0.0004(2) 0.08902(13) 0.17206(12) 0.0409(6) Uani 1 1 d . . . . .
H24C H 0.016190 0.123815 0.151842 0.049 Uiso 1 1 calc R . . . .
H24D H -0.055179 0.072080 0.147360 0.049 Uiso 1 1 calc R . . . .
C247 C -0.0238(2) 0.09977(11) 0.23757(12) 0.0340(6) Uani 1 1 d . . . . .
C248 C -0.0927(2) 0.13040(11) 0.26028(13) 0.0375(6) Uani 1 1 d . . . . .
H248 H -0.135613 0.151398 0.233424 0.045 Uiso 1 1 calc R . . . .
C249 C -0.0991(2) 0.13034(11) 0.32462(13) 0.0337(5) Uani 1 1 d . . . . .
H249 H -0.148611 0.151092 0.340090 0.040 Uiso 1 1 calc R . . . .
C250 C -0.03747(18) 0.10180(10) 0.36710(11) 0.0284(5) Uani 1 1 d . . . . .
C251 C 0.03984(18) 0.07205(10) 0.34448(11) 0.0267(5) Uani 1 1 d . . . . .
C252 C 0.11894(17) 0.04468(9) 0.37939(10) 0.0241(4) Uani 1 1 d . . . . .
C253 C 0.04168(18) 0.07128(10) 0.27915(11) 0.0284(5) Uani 1 1 d . . . . .
C254 C -0.06649(17) 0.10052(10) 0.43140(11) 0.0275(5) Uani 1 1 d . . . . .
C255 C -0.09374(19) 0.14941(10) 0.45966(13) 0.0323(5) Uani 1 1 d . . . . .
H255 H -0.083641 0.183773 0.440350 0.039 Uiso 1 1 calc R . . . .
C256 C -0.1350(2) 0.14849(11) 0.51510(13) 0.0345(5) Uani 1 1 d . . . . .
H256 H -0.153437 0.182008 0.533197 0.041 Uiso 1 1 calc R . . . .
C257 C -0.14958(19) 0.09863(11) 0.54429(12) 0.0330(5) Uani 1 1 d . . . . .
C258 C -0.12204(19) 0.04965(10) 0.51743(12) 0.0308(5) Uani 1 1 d . . . . .
H258 H -0.131061 0.015415 0.537293 0.037 Uiso 1 1 calc R . . . .
C259 C -0.08127(18) 0.05104(10) 0.46142(12) 0.0284(5) Uani 1 1 d . . . . .
H259 H -0.063166 0.017456 0.443342 0.034 Uiso 1 1 calc R . . . .
C260 C -0.2118(2) 0.05207(14) 0.62846(15) 0.0444(7) Uani 1 1 d . . . . .
H26A H -0.251455 0.028891 0.599502 0.067 Uiso 1 1 calc GR . . . .
H26B H -0.246045 0.060297 0.664599 0.067 Uiso 1 1 calc GR . . . .
H26C H -0.152888 0.032547 0.641809 0.067 Uiso 1 1 calc GR . . . .
C261 C 0.2321(2) 0.14494(11) 0.57829(13) 0.0341(5) Uani 1 1 d . . . . .
H26D H 0.214112 0.179571 0.556082 0.041 Uiso 1 1 calc R . . . .
H26E H 0.301974 0.141339 0.582249 0.041 Uiso 1 1 calc R . . . .
C262 C 0.1937(2) 0.14350(12) 0.64101(13) 0.0421(7) Uani 1 1 d . . . . .
H26F H 0.198964 0.180006 0.661401 0.051 Uiso 1 1 calc R . . . .
H26G H 0.227312 0.115752 0.668400 0.051 Uiso 1 1 calc R . . . .
C263 C 0.0906(2) 0.12747(12) 0.62471(13) 0.0408(6) Uani 1 1 d . . . . .
H26H H 0.050659 0.160551 0.616038 0.049 Uiso 1 1 calc R . . . .
H26I H 0.065893 0.106480 0.658892 0.049 Uiso 1 1 calc R . . . .
C264 C 0.09214(19) 0.09179(11) 0.56699(12) 0.0324(5) Uani 1 1 d . . . . .
H26J H 0.079092 0.052828 0.576732 0.039 Uiso 1 1 calc R . . . .
H26K H 0.043649 0.104506 0.534268 0.039 Uiso 1 1 calc R . . . .
C265 C 0.38031(19) 0.11112(11) 0.42121(12) 0.0320(5) Uani 1 1 d . . . . .
H26L H 0.388106 0.080502 0.391956 0.038 Uiso 1 1 calc R . . . .
H26M H 0.431668 0.109026 0.455357 0.038 Uiso 1 1 calc R . . . .
C266 C 0.3817(2) 0.16629(13) 0.38845(15) 0.0438(7) Uani 1 1 d . . . . .
H26N H 0.419667 0.164430 0.352409 0.053 Uiso 1 1 calc R . . . .
H26O H 0.407776 0.195576 0.416922 0.053 Uiso 1 1 calc R . . . .
C267 C 0.2776(3) 0.17629(13) 0.36811(14) 0.0460(7) Uani 1 1 d . . . . .
H26P H 0.264675 0.215879 0.360166 0.055 Uiso 1 1 calc R . . . .
H26Q H 0.256641 0.154893 0.330445 0.055 Uiso 1 1 calc R . . . .
C268 C 0.23046(19) 0.15631(10) 0.42287(12) 0.0324(5) Uani 1 1 d . . . . .
H26R H 0.231117 0.185201 0.455129 0.039 Uiso 1 1 calc R . . . .
H26S H 0.163980 0.145476 0.410613 0.039 Uiso 1 1 calc R . . . .
O1S O 0.4073(2) 0.63073(10) 0.80228(12) 0.0568(6) Uani 1 1 d . . . . .
C1S C 0.4832(3) 0.66060(14) 0.83446(15) 0.0474(7) Uani 1 1 d . . . . .
H1SA H 0.544940 0.644720 0.825806 0.057 Uiso 1 1 calc R . . . .
H1SB H 0.478265 0.659186 0.879660 0.057 Uiso 1 1 calc R . . . .
C2S C 0.4748(2) 0.71898(12) 0.81161(15) 0.0424(6) Uani 1 1 d . . . . .
H2SA H 0.537051 0.737794 0.815224 0.051 Uiso 1 1 calc R . . . .
H2SB H 0.429623 0.740405 0.834300 0.051 Uiso 1 1 calc R . . . .
C3S C 0.4376(3) 0.71048(16) 0.74451(17) 0.0546(8) Uani 1 1 d . . . . .
H3SA H 0.400015 0.742598 0.728260 0.066 Uiso 1 1 calc R . . . .
H3SB H 0.490025 0.703977 0.718257 0.066 Uiso 1 1 calc R . . . .
C4S C 0.3762(3) 0.66002(19) 0.7475(2) 0.0667(10) Uani 1 1 d . . . . .
H4SA H 0.308968 0.670893 0.748208 0.080 Uiso 1 1 calc R . . . .
H4SB H 0.381839 0.636506 0.710708 0.080 Uiso 1 1 calc R . . . .
O2S O 0.4098(4) 0.87380(15) 0.30738(19) 0.1013(12) Uani 1 1 d . . . . .
C5S C 0.4901(5) 0.8470(2) 0.3386(3) 0.1013(19) Uani 1 1 d . . . . .
H5SA H 0.491351 0.853107 0.383792 0.122 Uiso 1 1 calc R . . . .
H5SB H 0.549201 0.862243 0.324395 0.122 Uiso 1 1 calc R . . . .
C6S C 0.4834(4) 0.7872(2) 0.3247(3) 0.0963(18) Uani 1 1 d . . . . .
H6SA H 0.546239 0.769107 0.329750 0.116 Uiso 1 1 calc R . . . .
H6SB H 0.439588 0.768225 0.350670 0.116 Uiso 1 1 calc R . . . .
C7S C 0.4452(6) 0.7897(3) 0.2597(3) 0.123(3) Uani 1 1 d . . . . .
H7SA H 0.408644 0.755972 0.247891 0.148 Uiso 1 1 calc R . . . .
H7SB H 0.497046 0.793527 0.232378 0.148 Uiso 1 1 calc R . . . .
C8S C 0.3823(5) 0.8392(3) 0.2547(3) 0.1005(18) Uani 1 1 d . . . . .
H8SA H 0.389862 0.859357 0.215757 0.121 Uiso 1 1 calc R . . . .
H8SB H 0.315068 0.828073 0.254800 0.121 Uiso 1 1 calc R . . . .
C169 C 0.46025(19) 0.41233(11) 0.68258(11) 0.0330(5) Uani 1 1 d . . . . .
C170 C 0.53192(19) 0.44347(11) 0.65854(12) 0.0334(5) Uani 1 1 d . . . . .
H170 H 0.560862 0.428933 0.624257 0.040 Uiso 1 1 calc R . . . .
C171 C 0.5630(2) 0.49433(12) 0.68198(12) 0.0361(6) Uani 1 1 d . . . . .
H171 H 0.611428 0.513734 0.663571 0.043 Uiso 1 1 calc R . . . .
C172 C 0.5229(2) 0.51661(12) 0.73251(13) 0.0381(6) Uani 1 1 d . . . . .
H172 H 0.544074 0.550939 0.749709 0.046 Uiso 1 1 calc R . . . .
C173 C 0.4513(2) 0.48755(13) 0.75705(13) 0.0400(6) Uani 1 1 d . . . . .
H173 H 0.422874 0.502342 0.791395 0.048 Uiso 1 1 calc R . . . .
C174 C 0.4200(2) 0.43697(12) 0.73249(12) 0.0361(6) Uani 1 1 d . . . . .
H174 H 0.369814 0.418577 0.750121 0.043 Uiso 1 1 calc R . . . .
C175 C 0.54376(19) 0.32120(11) 0.65523(13) 0.0348(6) Uani 1 1 d . . . . .
C176 C 0.6038(2) 0.32205(14) 0.71041(14) 0.0445(7) Uani 1 1 d . . . . .
H176 H 0.581532 0.338662 0.745988 0.053 Uiso 1 1 calc R . . . .
C177 C 0.6945(2) 0.29957(15) 0.71520(16) 0.0512(8) Uani 1 1 d . . . . .
H177 H 0.733673 0.301771 0.753114 0.061 Uiso 1 1 calc R . . . .
C178 C 0.7273(2) 0.27392(14) 0.66420(18) 0.0506(8) Uani 1 1 d . . . . .
H178 H 0.788124 0.257072 0.667412 0.061 Uiso 1 1 calc R . . . .
C179 C 0.6713(2) 0.27307(12) 0.60899(16) 0.0431(7) Uani 1 1 d . . . . .
H179 H 0.694103 0.256359 0.573660 0.052 Uiso 1 1 calc R . . . .
C180 C 0.5813(2) 0.29655(10) 0.60456(14) 0.0349(6) Uani 1 1 d . . . . .
H180 H 0.544136 0.295829 0.565805 0.042 Uiso 1 1 calc R . . . .
C181 C 0.36968(19) 0.31250(11) 0.69514(12) 0.0336(5) Uani 1 1 d . . . . .
C182 C 0.3965(2) 0.26195(11) 0.72147(12) 0.0332(5) Uani 1 1 d . . . . .
H182 H 0.458720 0.248803 0.717315 0.040 Uiso 1 1 calc R . . . .
C183 C 0.3360(2) 0.22962(12) 0.75377(13) 0.0367(6) Uani 1 1 d . . . . .
H183 H 0.357086 0.195238 0.770854 0.044 Uiso 1 1 calc R . . . .
C184 C 0.2445(2) 0.24812(12) 0.76074(13) 0.0389(6) Uani 1 1 d . . . . .
H184 H 0.202927 0.226635 0.782869 0.047 Uiso 1 1 calc R . . . .
C185 C 0.2149(2) 0.29816(13) 0.73510(14) 0.0418(6) Uani 1 1 d . . . . .
H185 H 0.152830 0.311350 0.739859 0.050 Uiso 1 1 calc R . . . .
C186 C 0.2762(2) 0.32915(12) 0.70230(14) 0.0397(6) Uani 1 1 d . . . . .
H186 H 0.254001 0.362873 0.684039 0.048 Uiso 1 1 calc R . . . .
C187 C 0.38401(18) 0.35287(10) 0.58357(12) 0.0302(5) Uani 1 1 d . . . . .
C188 C 0.36296(19) 0.30475(11) 0.54866(13) 0.0345(5) Uani 1 1 d . . . . .
H188 H 0.378354 0.270012 0.567116 0.041 Uiso 1 1 calc R . . . .
C189 C 0.3205(2) 0.30611(11) 0.48816(13) 0.0361(6) Uani 1 1 d . . . . .
H189 H 0.308816 0.272667 0.465988 0.043 Uiso 1 1 calc R . . . .
C190 C 0.29503(18) 0.35596(12) 0.46005(12) 0.0347(5) Uani 1 1 d . . . . .
H190 H 0.266536 0.357057 0.418654 0.042 Uiso 1 1 calc R . . . .
C191 C 0.31202(18) 0.40412(11) 0.49357(12) 0.0320(5) Uani 1 1 d . . . . .
H191 H 0.293927 0.438597 0.475381 0.038 Uiso 1 1 calc R . . . .
C192 C 0.35554(18) 0.40221(10) 0.55387(11) 0.0295(5) Uani 1 1 d . . . . .
H192 H 0.366387 0.435851 0.575785 0.035 Uiso 1 1 calc R . . . .
B1 B 0.4381(2) 0.34995(12) 0.65414(14) 0.0328(6) Uani 1 1 d . . . . .
C269 C 0.84023(18) 0.79857(11) 0.68651(11) 0.0293(5) Uani 1 1 d . . . . .
C270 C 0.8694(2) 0.74727(11) 0.71099(12) 0.0346(5) Uani 1 1 d . . . . .
H270 H 0.933277 0.736173 0.708711 0.041 Uiso 1 1 calc R . . . .
C271 C 0.8081(2) 0.71182(12) 0.73862(13) 0.0391(6) Uani 1 1 d . . . . .
H271 H 0.830790 0.677338 0.754545 0.047 Uiso 1 1 calc R . . . .
C272 C 0.7144(2) 0.72649(11) 0.74300(13) 0.0368(6) Uani 1 1 d . . . . .
H272 H 0.672678 0.702481 0.761934 0.044 Uiso 1 1 calc R . . . .
C273 C 0.6827(2) 0.77711(11) 0.71909(12) 0.0349(5) Uani 1 1 d . . . . .
H273 H 0.618745 0.787948 0.721682 0.042 Uiso 1 1 calc R . . . .
C274 C 0.74433(19) 0.81186(11) 0.69145(12) 0.0317(5) Uani 1 1 d . . . . .
H274 H 0.720835 0.846061 0.675166 0.038 Uiso 1 1 calc R . . . .
C275 C 1.01474(18) 0.81256(10) 0.64803(12) 0.0301(5) Uani 1 1 d . . . . .
C276 C 1.05410(18) 0.79533(10) 0.59455(12) 0.0301(5) Uani 1 1 d . . . . .
H276 H 1.016605 0.797189 0.555949 0.036 Uiso 1 1 calc R . . . .
C277 C 1.14686(19) 0.77545(11) 0.59602(14) 0.0356(6) Uani 1 1 d . . . . .
H277 H 1.171556 0.764631 0.558625 0.043 Uiso 1 1 calc R . . . .
C278 C 1.2027(2) 0.77141(12) 0.65123(15) 0.0403(6) Uani 1 1 d . . . . .
H278 H 1.265459 0.757417 0.652324 0.048 Uiso 1 1 calc R . . . .
C279 C 1.1659(2) 0.78810(14) 0.70524(14) 0.0437(7) Uani 1 1 d . . . . .
H279 H 1.203668 0.785643 0.743696 0.052 Uiso 1 1 calc R . . . .
C280 C 1.0742(2) 0.80836(13) 0.70326(13) 0.0384(6) Uani 1 1 d . . . . .
H280 H 1.050616 0.819843 0.740791 0.046 Uiso 1 1 calc R . . . .
C281 C 0.93016(18) 0.89933(11) 0.68530(11) 0.0295(5) Uani 1 1 d . . . . .
C282 C 1.00012(19) 0.93395(11) 0.66417(11) 0.0320(5) Uani 1 1 d . . . . .
H282 H 1.029340 0.923104 0.628406 0.038 Uiso 1 1 calc R . . . .
C283 C 1.02848(19) 0.98286(11) 0.69275(12) 0.0349(5) Uani 1 1 d . . . . .
H283 H 1.075807 1.004845 0.676498 0.042 Uiso 1 1 calc R . . . .
C284 C 0.9875(2) 0.99982(12) 0.74543(13) 0.0372(6) Uani 1 1 d . . . . .
H284 H 1.006746 1.033155 0.765849 0.045 Uiso 1 1 calc R . . . .
C285 C 0.9184(2) 0.96725(12) 0.76731(13) 0.0386(6) Uani 1 1 d . . . . .
H285 H 0.889544 0.978379 0.803128 0.046 Uiso 1 1 calc R . . . .
C286 C 0.8900(2) 0.91811(11) 0.73767(12) 0.0345(5) Uani 1 1 d . . . . .
H286 H 0.841708 0.896753 0.753739 0.041 Uiso 1 1 calc R . . . .
C287 C 0.85516(17) 0.84953(10) 0.57987(11) 0.0278(5) Uani 1 1 d . . . . .
C288 C 0.83132(18) 0.80472(11) 0.54017(12) 0.0316(5) Uani 1 1 d . . . . .
H288 H 0.845983 0.768495 0.554656 0.038 Uiso 1 1 calc R . . . .
C289 C 0.78734(19) 0.81130(11) 0.48083(13) 0.0337(5) Uani 1 1 d . . . . .
H289 H 0.772334 0.779836 0.455764 0.040 Uiso 1 1 calc R . . . .
C290 C 0.76506(18) 0.86350(12) 0.45777(12) 0.0336(5) Uani 1 1 d . . . . .
H290 H 0.736244 0.868237 0.416795 0.040 Uiso 1 1 calc R . . . .
C291 C 0.78575(18) 0.90850(11) 0.49579(12) 0.0312(5) Uani 1 1 d . . . . .
H291 H 0.770155 0.944552 0.481111 0.037 Uiso 1 1 calc R . . . .
C292 C 0.82941(18) 0.90123(10) 0.55558(11) 0.0285(5) Uani 1 1 d . . . . .
H292 H 0.842167 0.932820 0.580854 0.034 Uiso 1 1 calc R . . . .
B2 B 0.9088(2) 0.83991(12) 0.65011(13) 0.0287(5) Uani 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'
B B 0.0090 0.0039 '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
0 -16 -1 0.0463
0 16 1 0.0083
-7 9 -3 0.0673
7 -8 3 0.1019
-7 -8 -4 0.0876
8 1 4 0.1045
6 -2 9 0.0725
-7 1 -8 0.0782
-7 -2 10 0.0804
-9 -1 5 0.0843
7 2 -10 0.1011
4 2 -13 0.0938
-7 9 7 0.0622
6 -9 -8 0.0925
1 -10 -11 0.0955
-7 -4 -8 0.0816
-4 -14 1 0.0589
3 0 13 0.0767
-8 1 9 0.0722
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
O13 Al1 O14 174.13(8) . . ?
O13 Al1 O16 86.36(7) . . ?
O13 Al1 O17 89.53(8) . . ?
O13 Al1 N11 88.54(8) . . ?
O13 Al1 N12 94.26(8) . . ?
O14 Al1 O16 88.54(7) . . ?
O14 Al1 O17 87.59(8) . . ?
O14 Al1 N11 94.76(8) . . ?
O14 Al1 N12 90.90(8) . . ?
O16 Al1 O17 90.18(7) . . ?
O16 Al1 N11 94.56(8) . . ?
O16 Al1 N12 178.57(8) . . ?
O17 Al1 N11 174.75(8) . . ?
O17 Al1 N12 91.11(8) . . ?
N12 Al1 N11 84.17(8) . . ?
C102 O11 C101 117.2(2) . . ?
C117 O13 Al1 125.63(16) . . ?
C152 O14 Al1 126.78(16) . . ?
C157 O15 C160 117.1(2) . . ?
C161 O16 Al1 126.22(14) . . ?
C164 O16 Al1 124.70(14) . . ?
C164 O16 C161 109.08(17) . . ?
C165 O17 Al1 126.77(16) . . ?
C165 O17 C168 108.69(18) . . ?
C168 O17 Al1 124.48(14) . . ?
C120 N11 Al1 122.36(16) . . ?
C120 N11 C121 115.90(19) . . ?
C121 N11 Al1 120.56(14) . . ?
C140 N12 Al1 119.59(14) . . ?
C141 N12 Al1 122.70(17) . . ?
C141 N12 C140 116.51(19) . . ?
O11 C101 H10A 109.5 . . ?
O11 C101 H10B 109.5 . . ?
O11 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O11 C102 C103 115.7(3) . . ?
O11 C102 C107 124.7(3) . . ?
C103 C102 C107 119.6(3) . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.4(3) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 119.4 . . ?
C103 C104 C105 121.3(3) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 C108 119.5(2) . . ?
C106 C105 C104 117.7(2) . . ?
C106 C105 C108 122.2(2) . . ?
C105 C106 H106 119.3 . . ?
C105 C106 C107 121.4(2) . . ?
C107 C106 H106 119.3 . . ?
C102 C107 C106 119.6(3) . . ?
C102 C107 H107 120.2 . . ?
C106 C107 H107 120.2 . . ?
C109 C108 C105 115.2(2) . . ?
C109 C108 C118 118.5(2) . . ?
C118 C108 C105 126.1(2) . . ?
C108 C109 H109 118.2 . . ?
C108 C109 C110 123.7(3) . . ?
C110 C109 H109 118.2 . . ?
C109 C110 H110 120.7 . . ?
C111 C110 C109 118.6(2) . . ?
C111 C110 H110 120.7 . . ?
C110 C111 C112 131.8(2) . . ?
C110 C111 C119 119.1(2) . . ?
C119 C111 C112 109.1(2) . . ?
C111 C112 H11A 110.7 . . ?
C111 C112 H11B 110.7 . . ?
C111 C112 C113 105.5(2) . . ?
H11A C112 H11B 108.8 . . ?
C113 C112 H11A 110.7 . . ?
C113 C112 H11B 110.7 . . ?
C112 C113 H11C 110.8 . . ?
C112 C113 H11D 110.8 . . ?
H11C C113 H11D 108.9 . . ?
C114 C113 C112 104.9(2) . . ?
C114 C113 H11C 110.8 . . ?
C114 C113 H11D 110.8 . . ?
C115 C114 C113 131.8(2) . . ?
C115 C114 C119 118.9(2) . . ?
C119 C114 C113 109.4(2) . . ?
C114 C115 H115 120.5 . . ?
C114 C115 C116 119.0(2) . . ?
C116 C115 H115 120.5 . . ?
C117 C116 C115 122.9(2) . . ?
C117 C116 C120 120.8(2) . . ?
C120 C116 C115 116.1(2) . . ?
O13 C117 C116 121.2(2) . . ?
O13 C117 C118 120.7(2) . . ?
C116 C117 C118 118.1(2) . . ?
C108 C118 C117 128.2(2) . . ?
C119 C118 C108 116.1(2) . . ?
C119 C118 C117 115.6(2) . . ?
C111 C119 C114 111.2(2) . . ?
C111 C119 C118 123.9(2) . . ?
C114 C119 C118 124.9(2) . . ?
N11 C120 C116 124.5(2) . . ?
N11 C120 H120 117.8 . . ?
C116 C120 H120 117.8 . . ?
C122 C121 N11 119.3(2) . . ?
C130 C121 N11 118.3(2) . . ?
C130 C121 C122 122.4(2) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.4(2) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 119.6 . . ?
C122 C123 C124 120.8(2) . . ?
C124 C123 H123 119.6 . . ?
C123 C124 C125 121.0(2) . . ?
C123 C124 C129 119.8(2) . . ?
C125 C124 C129 119.2(2) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 C124 121.2(2) . . ?
C126 C125 H125 119.4 . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 119.5(2) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 119.5 . . ?
C128 C127 C126 121.0(2) . . ?
C128 C127 H127 119.5 . . ?
C127 C128 H128 119.5 . . ?
C127 C128 C129 120.9(2) . . ?
C129 C128 H128 119.5 . . ?
C124 C129 C130 119.0(2) . . ?
C128 C129 C124 118.2(2) . . ?
C128 C129 C130 122.7(2) . . ?
C121 C130 C129 118.5(2) . . ?
C121 C130 C131 120.4(2) . . ?
C129 C130 C131 120.6(2) . . ?
C132 C131 C130 123.3(2) . . ?
C140 C131 C130 118.5(2) . . ?
C140 C131 C132 118.2(2) . . ?
C133 C132 C131 122.3(2) . . ?
C133 C132 C137 118.2(2) . . ?
C137 C132 C131 119.5(2) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 C132 120.6(2) . . ?
C134 C133 H133 119.7 . . ?
C133 C134 H134 119.5 . . ?
C133 C134 C135 121.1(2) . . ?
C135 C134 H134 119.5 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0(2) . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 119.7 . . ?
C135 C136 C137 120.5(2) . . ?
C137 C136 H136 119.7 . . ?
C136 C137 C132 119.6(2) . . ?
C138 C137 C132 119.1(2) . . ?
C138 C137 C136 121.2(2) . . ?
C137 C138 H138 119.5 . . ?
C139 C138 C137 121.0(2) . . ?
C139 C138 H138 119.5 . . ?
C138 C139 H139 120.0 . . ?
C138 C139 C140 120.0(2) . . ?
C140 C139 H139 120.0 . . ?
C131 C140 N12 118.7(2) . . ?
C131 C140 C139 122.0(2) . . ?
C139 C140 N12 119.3(2) . . ?
N12 C141 H141 117.4 . . ?
N12 C141 C142 125.2(2) . . ?
C142 C141 H141 117.4 . . ?
C141 C142 C143 114.9(2) . . ?
C152 C142 C141 122.2(2) . . ?
C152 C142 C143 122.9(2) . . ?
C142 C143 H143 120.3 . . ?
C144 C143 C142 119.4(2) . . ?
C144 C143 H143 120.3 . . ?
C143 C144 C145 131.7(2) . . ?
C143 C144 C153 118.6(2) . . ?
C153 C144 C145 109.7(2) . . ?
C144 C145 H14A 110.9 . . ?
C144 C145 H14B 110.9 . . ?
C144 C145 C146 104.2(2) . . ?
H14A C145 H14B 108.9 . . ?
C146 C145 H14A 110.9 . . ?
C146 C145 H14B 110.9 . . ?
C145 C146 H14C 110.6 . . ?
C145 C146 H14D 110.6 . . ?
H14C C146 H14D 108.7 . . ?
C147 C146 C145 105.7(2) . . ?
C147 C146 H14C 110.6 . . ?
C147 C146 H14D 110.6 . . ?
C148 C147 C146 131.3(2) . . ?
C148 C147 C153 119.3(2) . . ?
C153 C147 C146 109.4(2) . . ?
C147 C148 H148 120.9 . . ?
C147 C148 C149 118.2(2) . . ?
C149 C148 H148 120.9 . . ?
C148 C149 H149 118.0 . . ?
C150 C149 C148 124.0(3) . . ?
C150 C149 H149 118.0 . . ?
C149 C150 C151 118.6(2) . . ?
C149 C150 C154 115.0(2) . . ?
C151 C150 C154 126.0(2) . . ?
C150 C151 C152 128.9(2) . . ?
C153 C151 C150 115.4(2) . . ?
C153 C151 C152 115.5(2) . . ?
O14 C152 C142 120.9(2) . . ?
O14 C152 C151 121.3(2) . . ?
C142 C152 C151 117.7(2) . . ?
C144 C153 C151 125.0(2) . . ?
C147 C153 C144 110.9(2) . . ?
C147 C153 C151 124.2(2) . . ?
C155 C154 C150 120.0(2) . . ?
C159 C154 C150 121.7(2) . . ?
C159 C154 C155 117.7(2) . . ?
C154 C155 H155 119.4 . . ?
C156 C155 C154 121.2(2) . . ?
C156 C155 H155 119.4 . . ?
C155 C156 H156 119.9 . . ?
C155 C156 C157 120.3(2) . . ?
C157 C156 H156 119.9 . . ?
O15 C157 C156 115.6(2) . . ?
O15 C157 C158 124.8(2) . . ?
C158 C157 C156 119.5(2) . . ?
C157 C158 H158 120.2 . . ?
C157 C158 C159 119.6(2) . . ?
C159 C158 H158 120.2 . . ?
C154 C159 C158 121.7(2) . . ?
C154 C159 H159 119.1 . . ?
C158 C159 H159 119.1 . . ?
O15 C160 H16A 109.5 . . ?
O15 C160 H16B 109.5 . . ?
O15 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O16 C161 H16D 111.0 . . ?
O16 C161 H16E 111.0 . . ?
O16 C161 C162 103.55(19) . . ?
H16D C161 H16E 109.0 . . ?
C162 C161 H16D 111.0 . . ?
C162 C161 H16E 111.0 . . ?
C161 C162 H16F 111.5 . . ?
C161 C162 H16G 111.5 . . ?
C161 C162 C163 101.4(2) . . ?
H16F C162 H16G 109.3 . . ?
C163 C162 H16F 111.5 . . ?
C163 C162 H16G 111.5 . . ?
C162 C163 H16H 111.4 . . ?
C162 C163 H16I 111.4 . . ?
H16H C163 H16I 109.2 . . ?
C164 C163 C162 102.0(2) . . ?
C164 C163 H16H 111.4 . . ?
C164 C163 H16I 111.4 . . ?
O16 C164 C163 105.1(2) . . ?
O16 C164 H16J 110.7 . . ?
O16 C164 H16K 110.7 . . ?
C163 C164 H16J 110.7 . . ?
C163 C164 H16K 110.7 . . ?
H16J C164 H16K 108.8 . . ?
O17 C165 H16L 111.3 . . ?
O17 C165 H16M 111.3 . . ?
O17 C165 C166 102.3(2) . . ?
H16L C165 H16M 109.2 . . ?
C166 C165 H16L 111.3 . . ?
C166 C165 H16M 111.3 . . ?
C165 C166 H16N 111.2 . . ?
C165 C166 H16O 111.2 . . ?
H16N C166 H16O 109.2 . . ?
C167 C166 C165 102.6(2) . . ?
C167 C166 H16N 111.2 . . ?
C167 C166 H16O 111.2 . . ?
C166 C167 H16P 111.2 . . ?
C166 C167 H16Q 111.2 . . ?
C166 C167 C168 103.0(2) . . ?
H16P C167 H16Q 109.1 . . ?
C168 C167 H16P 111.2 . . ?
C168 C167 H16Q 111.2 . . ?
O17 C168 C167 105.7(2) . . ?
O17 C168 H16R 110.6 . . ?
O17 C168 H16S 110.6 . . ?
C167 C168 H16R 110.6 . . ?
C167 C168 H16S 110.6 . . ?
H16R C168 H16S 108.7 . . ?
O22 Al2 O25 87.42(8) . . ?
O22 Al2 O26 89.48(8) . . ?
O22 Al2 N21 88.31(8) . . ?
O22 Al2 N22 94.00(8) . . ?
O23 Al2 O22 175.41(8) . . ?
O23 Al2 O25 88.30(8) . . ?
O23 Al2 O26 88.74(7) . . ?
O23 Al2 N21 93.70(8) . . ?
O23 Al2 N22 90.29(8) . . ?
O25 Al2 N21 94.88(8) . . ?
O25 Al2 N22 178.47(9) . . ?
O26 Al2 O25 88.24(8) . . ?
O26 Al2 N21 176.09(8) . . ?
O26 Al2 N22 92.34(8) . . ?
N22 Al2 N21 84.60(8) . . ?
C202 O21 C201 117.0(2) . . ?
C217 O22 Al2 125.81(16) . . ?
C252 O23 Al2 127.62(15) . . ?
C257 O24 C260 117.8(2) . . ?
C261 O25 Al2 128.15(16) . . ?
C261 O25 C264 107.71(19) . . ?
C264 O25 Al2 123.99(14) . . ?
C265 O26 Al2 123.56(15) . . ?
C268 O26 Al2 126.60(15) . . ?
C268 O26 C265 109.35(18) . . ?
C220 N21 Al2 122.11(16) . . ?
C220 N21 C221 115.54(19) . . ?
C221 N21 Al2 121.10(14) . . ?
C240 N22 Al2 119.34(15) . . ?
C241 N22 Al2 122.91(17) . . ?
C241 N22 C240 116.1(2) . . ?
O21 C201 H20A 109.5 . . ?
O21 C201 H20B 109.5 . . ?
O21 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O21 C202 C203 124.1(3) . . ?
O21 C202 C207 115.8(2) . . ?
C203 C202 C207 120.1(2) . . ?
C202 C203 H203 120.3 . . ?
C202 C203 C204 119.4(3) . . ?
C204 C203 H203 120.3 . . ?
C203 C204 H204 119.2 . . ?
C205 C204 C203 121.6(2) . . ?
C205 C204 H204 119.2 . . ?
C204 C205 C206 117.8(2) . . ?
C204 C205 C208 121.5(2) . . ?
C206 C205 C208 120.1(2) . . ?
C205 C206 H206 119.4 . . ?
C207 C206 C205 121.2(3) . . ?
C207 C206 H206 119.4 . . ?
C202 C207 H207 120.1 . . ?
C206 C207 C202 119.8(2) . . ?
C206 C207 H207 120.1 . . ?
C209 C208 C205 115.5(2) . . ?
C209 C208 C218 118.7(2) . . ?
C218 C208 C205 125.6(2) . . ?
C208 C209 H209 118.1 . . ?
C208 C209 C210 123.8(3) . . ?
C210 C209 H209 118.1 . . ?
C209 C210 H210 120.7 . . ?
C211 C210 C209 118.5(2) . . ?
C211 C210 H210 120.7 . . ?
C210 C211 C212 131.3(2) . . ?
C210 C211 C219 119.2(2) . . ?
C219 C211 C212 109.5(2) . . ?
C211 C212 H21A 110.7 . . ?
C211 C212 H21B 110.7 . . ?
C211 C212 C213 105.1(2) . . ?
H21A C212 H21B 108.8 . . ?
C213 C212 H21A 110.7 . . ?
C213 C212 H21B 110.7 . . ?
C212 C213 H21C 110.8 . . ?
C212 C213 H21D 110.8 . . ?
H21C C213 H21D 108.9 . . ?
C214 C213 C212 104.7(2) . . ?
C214 C213 H21C 110.8 . . ?
C214 C213 H21D 110.8 . . ?
C215 C214 C213 131.7(2) . . ?
C215 C214 C219 118.8(2) . . ?
C219 C214 C213 109.5(2) . . ?
C214 C215 H215 120.5 . . ?
C214 C215 C216 119.0(2) . . ?
C216 C215 H215 120.5 . . ?
C217 C216 C215 123.0(2) . . ?
C217 C216 C220 120.4(2) . . ?
C220 C216 C215 116.3(2) . . ?
O22 C217 C216 121.2(2) . . ?
O22 C217 C218 120.9(2) . . ?
C216 C217 C218 117.9(2) . . ?
C208 C218 C217 128.4(2) . . ?
C219 C218 C208 115.9(2) . . ?
C219 C218 C217 115.5(2) . . ?
C211 C219 C214 111.1(2) . . ?
C211 C219 C218 123.8(2) . . ?
C214 C219 C218 125.0(2) . . ?
N21 C220 C216 125.0(2) . . ?
N21 C220 H220 117.5 . . ?
C216 C220 H220 117.5 . . ?
C222 C221 N21 119.7(2) . . ?
C230 C221 N21 118.5(2) . . ?
C230 C221 C222 121.8(2) . . ?
C221 C222 H222 120.3 . . ?
C223 C222 C221 119.5(2) . . ?
C223 C222 H222 120.3 . . ?
C222 C223 H223 119.6 . . ?
C222 C223 C224 120.9(2) . . ?
C224 C223 H223 119.6 . . ?
C223 C224 C225 121.4(2) . . ?
C223 C224 C229 119.7(2) . . ?
C229 C224 C225 118.9(2) . . ?
C224 C225 H225 119.4 . . ?
C226 C225 C224 121.1(2) . . ?
C226 C225 H225 119.4 . . ?
C225 C226 H226 120.1 . . ?
C225 C226 C227 119.8(2) . . ?
C227 C226 H226 120.1 . . ?
C226 C227 H227 119.5 . . ?
C228 C227 C226 120.9(2) . . ?
C228 C227 H227 119.5 . . ?
C227 C228 H228 119.7 . . ?
C227 C228 C229 120.6(2) . . ?
C229 C228 H228 119.7 . . ?
C224 C229 C230 118.9(2) . . ?
C228 C229 C224 118.7(2) . . ?
C228 C229 C230 122.3(2) . . ?
C221 C230 C229 119.1(2) . . ?
C221 C230 C231 120.2(2) . . ?
C229 C230 C231 120.4(2) . . ?
C232 C231 C230 122.8(2) . . ?
C240 C231 C230 118.8(2) . . ?
C240 C231 C232 118.4(2) . . ?
C233 C232 C231 122.1(2) . . ?
C233 C232 C237 118.4(2) . . ?
C237 C232 C231 119.5(2) . . ?
C232 C233 H233 119.5 . . ?
C234 C233 C232 121.0(2) . . ?
C234 C233 H233 119.5 . . ?
C233 C234 H234 119.7 . . ?
C233 C234 C235 120.5(2) . . ?
C235 C234 H234 119.7 . . ?
C234 C235 H235 119.8 . . ?
C236 C235 C234 120.3(2) . . ?
C236 C235 H235 119.8 . . ?
C235 C236 H236 119.8 . . ?
C235 C236 C237 120.4(2) . . ?
C237 C236 H236 119.8 . . ?
C236 C237 C232 119.3(2) . . ?
C238 C237 C232 119.4(2) . . ?
C238 C237 C236 121.4(2) . . ?
C237 C238 H238 119.7 . . ?
C239 C238 C237 120.6(2) . . ?
C239 C238 H238 119.7 . . ?
C238 C239 H239 120.0 . . ?
C238 C239 C240 120.0(2) . . ?
C240 C239 H239 120.0 . . ?
C231 C240 N22 118.8(2) . . ?
C231 C240 C239 122.0(2) . . ?
C239 C240 N22 119.2(2) . . ?
N22 C241 H241 117.2 . . ?
N22 C241 C242 125.5(2) . . ?
C242 C241 H241 117.2 . . ?
C241 C242 C243 115.1(2) . . ?
C252 C242 C241 121.6(2) . . ?
C252 C242 C243 123.2(2) . . ?
C242 C243 H243 120.4 . . ?
C244 C243 C242 119.1(2) . . ?
C244 C243 H243 120.4 . . ?
C243 C244 C245 131.5(3) . . ?
C243 C244 C253 118.8(2) . . ?
C253 C244 C245 109.6(2) . . ?
C244 C245 H24A 110.9 . . ?
C244 C245 H24B 110.9 . . ?
C244 C245 C246 104.5(2) . . ?
H24A C245 H24B 108.9 . . ?
C246 C245 H24A 110.9 . . ?
C246 C245 H24B 110.9 . . ?
C245 C246 H24C 110.6 . . ?
C245 C246 H24D 110.6 . . ?
H24C C246 H24D 108.7 . . ?
C247 C246 C245 105.8(2) . . ?
C247 C246 H24C 110.6 . . ?
C247 C246 H24D 110.6 . . ?
C248 C247 C246 131.6(3) . . ?
C248 C247 C253 119.2(2) . . ?
C253 C247 C246 109.1(3) . . ?
C247 C248 H248 120.8 . . ?
C247 C248 C249 118.3(2) . . ?
C249 C248 H248 120.8 . . ?
C248 C249 H249 117.9 . . ?
C250 C249 C248 124.2(3) . . ?
C250 C249 H249 117.9 . . ?
C249 C250 C251 118.3(2) . . ?
C249 C250 C254 114.8(2) . . ?
C251 C250 C254 126.5(2) . . ?
C250 C251 C252 128.9(2) . . ?
C253 C251 C250 115.7(2) . . ?
C253 C251 C252 115.4(2) . . ?
O23 C252 C242 121.1(2) . . ?
O23 C252 C251 121.1(2) . . ?
C242 C252 C251 117.8(2) . . ?
C244 C253 C251 125.1(2) . . ?
C247 C253 C244 111.0(2) . . ?
C247 C253 C251 124.0(2) . . ?
C255 C254 C250 120.1(2) . . ?
C259 C254 C250 121.5(2) . . ?
C259 C254 C255 117.7(2) . . ?
C254 C255 H255 119.3 . . ?
C256 C255 C254 121.3(2) . . ?
C256 C255 H255 119.3 . . ?
C255 C256 H256 119.9 . . ?
C255 C256 C257 120.1(2) . . ?
C257 C256 H256 119.9 . . ?
O24 C257 C256 115.6(2) . . ?
O24 C257 C258 124.9(2) . . ?
C256 C257 C258 119.5(2) . . ?
C257 C258 H258 120.1 . . ?
C259 C258 C257 119.9(2) . . ?
C259 C258 H258 120.1 . . ?
C254 C259 C258 121.5(2) . . ?
C254 C259 H259 119.3 . . ?
C258 C259 H259 119.3 . . ?
O24 C260 H26A 109.5 . . ?
O24 C260 H26B 109.5 . . ?
O24 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
O25 C261 H26D 111.1 . . ?
O25 C261 H26E 111.1 . . ?
O25 C261 C262 103.3(2) . . ?
H26D C261 H26E 109.1 . . ?
C262 C261 H26D 111.1 . . ?
C262 C261 H26E 111.1 . . ?
C261 C262 H26F 111.3 . . ?
C261 C262 H26G 111.3 . . ?
C261 C262 C263 102.4(2) . . ?
H26F C262 H26G 109.2 . . ?
C263 C262 H26F 111.3 . . ?
C263 C262 H26G 111.3 . . ?
C262 C263 H26H 110.9 . . ?
C262 C263 H26I 110.9 . . ?
C262 C263 C264 104.4(2) . . ?
H26H C263 H26I 108.9 . . ?
C264 C263 H26H 110.9 . . ?
C264 C263 H26I 110.9 . . ?
O25 C264 C263 106.3(2) . . ?
O25 C264 H26J 110.5 . . ?
O25 C264 H26K 110.5 . . ?
C263 C264 H26J 110.5 . . ?
C263 C264 H26K 110.5 . . ?
H26J C264 H26K 108.7 . . ?
O26 C265 H26L 110.8 . . ?
O26 C265 H26M 110.8 . . ?
O26 C265 C266 104.8(2) . . ?
H26L C265 H26M 108.9 . . ?
C266 C265 H26L 110.8 . . ?
C266 C265 H26M 110.8 . . ?
C265 C266 H26N 111.2 . . ?
C265 C266 H26O 111.2 . . ?
C265 C266 C267 102.8(2) . . ?
H26N C266 H26O 109.1 . . ?
C267 C266 H26N 111.2 . . ?
C267 C266 H26O 111.2 . . ?
C266 C267 H26P 111.3 . . ?
C266 C267 H26Q 111.3 . . ?
H26P C267 H26Q 109.2 . . ?
C268 C267 C266 102.2(2) . . ?
C268 C267 H26P 111.3 . . ?
C268 C267 H26Q 111.3 . . ?
O26 C268 C267 104.4(2) . . ?
O26 C268 H26R 110.9 . . ?
O26 C268 H26S 110.9 . . ?
C267 C268 H26R 110.9 . . ?
C267 C268 H26S 110.9 . . ?
H26R C268 H26S 108.9 . . ?
C4S O1S C1S 108.5(3) . . ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
O1S C1S C2S 106.6(3) . . ?
H1SA C1S H1SB 108.6 . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
C1S C2S H2SA 111.5 . . ?
C1S C2S H2SB 111.5 . . ?
C1S C2S C3S 101.4(3) . . ?
H2SA C2S H2SB 109.3 . . ?
C3S C2S H2SA 111.5 . . ?
C3S C2S H2SB 111.5 . . ?
C2S C3S H3SA 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
H3SA C3S H3SB 109.1 . . ?
C4S C3S C2S 102.7(3) . . ?
C4S C3S H3SA 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
O1S C4S C3S 107.9(3) . . ?
O1S C4S H4SA 110.1 . . ?
O1S C4S H4SB 110.1 . . ?
C3S C4S H4SA 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
H4SA C4S H4SB 108.4 . . ?
C5S O2S C8S 104.9(4) . . ?
O2S C5S H5SA 110.0 . . ?
O2S C5S H5SB 110.0 . . ?
O2S C5S C6S 108.4(5) . . ?
H5SA C5S H5SB 108.4 . . ?
C6S C5S H5SA 110.0 . . ?
C6S C5S H5SB 110.0 . . ?
C5S C6S H6SA 111.9 . . ?
C5S C6S H6SB 111.9 . . ?
H6SA C6S H6SB 109.6 . . ?
C7S C6S C5S 99.6(5) . . ?
C7S C6S H6SA 111.9 . . ?
C7S C6S H6SB 111.9 . . ?
C6S C7S H7SA 110.6 . . ?
C6S C7S H7SB 110.6 . . ?
C6S C7S C8S 105.5(5) . . ?
H7SA C7S H7SB 108.8 . . ?
C8S C7S H7SA 110.6 . . ?
C8S C7S H7SB 110.6 . . ?
O2S C8S C7S 107.1(5) . . ?
O2S C8S H8SA 110.3 . . ?
O2S C8S H8SB 110.3 . . ?
C7S C8S H8SA 110.3 . . ?
C7S C8S H8SB 110.3 . . ?
H8SA C8S H8SB 108.5 . . ?
C170 C169 B1 118.2(2) . . ?
C174 C169 C170 114.6(3) . . ?
C174 C169 B1 127.0(2) . . ?
C169 C170 H170 118.1 . . ?
C171 C170 C169 123.9(2) . . ?
C171 C170 H170 118.1 . . ?
C170 C171 H171 120.2 . . ?
C170 C171 C172 119.6(3) . . ?
C172 C171 H171 120.2 . . ?
C171 C172 H172 120.9 . . ?
C173 C172 C171 118.3(3) . . ?
C173 C172 H172 120.9 . . ?
C172 C173 H173 119.3 . . ?
C172 C173 C174 121.4(2) . . ?
C174 C173 H173 119.3 . . ?
C169 C174 H174 118.9 . . ?
C173 C174 C169 122.2(3) . . ?
C173 C174 H174 118.9 . . ?
C176 C175 B1 118.9(2) . . ?
C180 C175 C176 115.6(3) . . ?
C180 C175 B1 125.5(3) . . ?
C175 C176 H176 118.7 . . ?
C177 C176 C175 122.7(3) . . ?
C177 C176 H176 118.7 . . ?
C176 C177 H177 120.2 . . ?
C178 C177 C176 119.5(3) . . ?
C178 C177 H177 120.2 . . ?
C177 C178 H178 120.2 . . ?
C179 C178 C177 119.5(3) . . ?
C179 C178 H178 120.2 . . ?
C178 C179 H179 119.8 . . ?
C178 C179 C180 120.3(3) . . ?
C180 C179 H179 119.8 . . ?
C175 C180 H180 118.9 . . ?
C179 C180 C175 122.3(3) . . ?
C179 C180 H180 118.9 . . ?
C182 C181 C186 115.6(2) . . ?
C182 C181 B1 123.8(2) . . ?
C186 C181 B1 120.5(2) . . ?
C181 C182 H182 118.5 . . ?
C181 C182 C183 123.0(3) . . ?
C183 C182 H182 118.5 . . ?
C182 C183 H183 120.2 . . ?
C184 C183 C182 119.6(3) . . ?
C184 C183 H183 120.2 . . ?
C183 C184 H184 120.3 . . ?
C185 C184 C183 119.3(3) . . ?
C185 C184 H184 120.3 . . ?
C184 C185 H185 120.1 . . ?
C184 C185 C186 119.9(3) . . ?
C186 C185 H185 120.1 . . ?
C181 C186 H186 118.7 . . ?
C185 C186 C181 122.6(3) . . ?
C185 C186 H186 118.7 . . ?
C188 C187 B1 121.4(2) . . ?
C192 C187 C188 115.1(2) . . ?
C192 C187 B1 123.6(2) . . ?
C187 C188 H188 118.7 . . ?
C189 C188 C187 122.6(2) . . ?
C189 C188 H188 118.7 . . ?
C188 C189 H189 119.8 . . ?
C190 C189 C188 120.4(2) . . ?
C190 C189 H189 119.8 . . ?
C189 C190 H190 120.7 . . ?
C191 C190 C189 118.7(2) . . ?
C191 C190 H190 120.7 . . ?
C190 C191 H191 119.9 . . ?
C190 C191 C192 120.3(2) . . ?
C192 C191 H191 119.9 . . ?
C187 C192 H192 118.5 . . ?
C191 C192 C187 122.9(2) . . ?
C191 C192 H192 118.5 . . ?
C175 B1 C169 104.0(2) . . ?
C181 B1 C169 113.8(2) . . ?
C181 B1 C175 109.7(2) . . ?
C181 B1 C187 106.2(2) . . ?
C187 B1 C169 111.3(2) . . ?
C187 B1 C175 112.0(2) . . ?
C270 C269 C274 115.3(2) . . ?
C270 C269 B2 123.8(2) . . ?
C274 C269 B2 120.8(2) . . ?
C269 C270 H270 118.8 . . ?
C271 C270 C269 122.5(3) . . ?
C271 C270 H270 118.8 . . ?
C270 C271 H271 119.7 . . ?
C272 C271 C270 120.6(3) . . ?
C272 C271 H271 119.7 . . ?
C271 C272 H272 120.7 . . ?
C271 C272 C273 118.6(2) . . ?
C273 C272 H272 120.7 . . ?
C272 C273 H273 119.9 . . ?
C274 C273 C272 120.2(3) . . ?
C274 C273 H273 119.9 . . ?
C269 C274 H274 118.6 . . ?
C273 C274 C269 122.9(3) . . ?
C273 C274 H274 118.6 . . ?
C276 C275 C280 115.7(2) . . ?
C276 C275 B2 125.4(2) . . ?
C280 C275 B2 118.8(2) . . ?
C275 C276 H276 118.9 . . ?
C277 C276 C275 122.1(2) . . ?
C277 C276 H276 118.9 . . ?
C276 C277 H277 119.7 . . ?
C278 C277 C276 120.5(3) . . ?
C278 C277 H277 119.7 . . ?
C277 C278 H278 120.5 . . ?
C277 C278 C279 119.0(3) . . ?
C279 C278 H278 120.5 . . ?
C278 C279 H279 119.9 . . ?
C278 C279 C280 120.2(3) . . ?
C280 C279 H279 119.9 . . ?
C275 C280 H280 118.7 . . ?
C279 C280 C275 122.6(3) . . ?
C279 C280 H280 118.7 . . ?
C282 C281 B2 118.4(2) . . ?
C286 C281 C282 115.1(2) . . ?
C286 C281 B2 126.4(2) . . ?
C281 C282 H282 118.3 . . ?
C283 C282 C281 123.4(2) . . ?
C283 C282 H282 118.3 . . ?
C282 C283 H283 120.1 . . ?
C282 C283 C284 119.8(3) . . ?
C284 C283 H283 120.1 . . ?
C283 C284 H284 120.7 . . ?
C285 C284 C283 118.6(3) . . ?
C285 C284 H284 120.7 . . ?
C284 C285 H285 119.5 . . ?
C284 C285 C286 121.0(3) . . ?
C286 C285 H285 119.5 . . ?
C281 C286 C285 122.2(3) . . ?
C281 C286 H286 118.9 . . ?
C285 C286 H286 118.9 . . ?
C288 C287 B2 121.2(2) . . ?
C292 C287 C288 115.1(2) . . ?
C292 C287 B2 123.8(2) . . ?
C287 C288 H288 118.6 . . ?
C289 C288 C287 122.7(2) . . ?
C289 C288 H288 118.6 . . ?
C288 C289 H289 119.8 . . ?
C288 C289 C290 120.5(2) . . ?
C290 C289 H289 119.8 . . ?
C289 C290 H290 120.7 . . ?
C291 C290 C289 118.5(2) . . ?
C291 C290 H290 120.7 . . ?
C290 C291 H291 119.8 . . ?
C290 C291 C292 120.4(2) . . ?
C292 C291 H291 119.8 . . ?
C287 C292 H292 118.6 . . ?
C291 C292 C287 122.8(2) . . ?
C291 C292 H292 118.6 . . ?
C269 B2 C287 106.6(2) . . ?
C275 B2 C269 110.3(2) . . ?
C275 B2 C281 103.8(2) . . ?
C275 B2 C287 111.9(2) . . ?
C281 B2 C269 113.7(2) . . ?
C281 B2 C287 110.6(2) . . ?
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 O13 1.8433(18) . ?
Al1 O14 1.8438(18) . ?
Al1 O16 1.9611(17) . ?
Al1 O17 1.9619(18) . ?
Al1 N11 2.008(2) . ?
Al1 N12 1.998(2) . ?
O11 C101 1.424(4) . ?
O11 C102 1.373(3) . ?
O13 C117 1.321(3) . ?
O14 C152 1.324(3) . ?
O15 C157 1.367(3) . ?
O15 C160 1.426(3) . ?
O16 C161 1.473(3) . ?
O16 C164 1.467(3) . ?
O17 C165 1.459(3) . ?
O17 C168 1.467(3) . ?
N11 C120 1.294(3) . ?
N11 C121 1.444(3) . ?
N12 C140 1.433(3) . ?
N12 C141 1.296(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.384(4) . ?
C102 C107 1.389(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.400(4) . ?
C105 C106 1.391(4) . ?
C105 C108 1.492(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.402(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.396(4) . ?
C108 C118 1.432(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.411(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.364(4) . ?
C111 C112 1.517(4) . ?
C111 C119 1.406(3) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.538(4) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.513(3) . ?
C114 C115 1.352(4) . ?
C114 C119 1.418(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.438(3) . ?
C116 C117 1.418(3) . ?
C116 C120 1.428(3) . ?
C117 C118 1.449(3) . ?
C118 C119 1.420(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.407(3) . ?
C121 C130 1.383(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.367(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.414(3) . ?
C124 C125 1.419(3) . ?
C124 C129 1.425(3) . ?
C125 H125 0.9500 . ?
C125 C126 1.367(4) . ?
C126 H126 0.9500 . ?
C126 C127 1.410(4) . ?
C127 H127 0.9500 . ?
C127 C128 1.369(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.419(3) . ?
C129 C130 1.431(3) . ?
C130 C131 1.494(3) . ?
C131 C132 1.431(3) . ?
C131 C140 1.383(3) . ?
C132 C133 1.413(3) . ?
C132 C137 1.429(3) . ?
C133 H133 0.9500 . ?
C133 C134 1.379(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.401(4) . ?
C135 H135 0.9500 . ?
C135 C136 1.369(4) . ?
C136 H136 0.9500 . ?
C136 C137 1.420(3) . ?
C137 C138 1.413(3) . ?
C138 H138 0.9500 . ?
C138 C139 1.359(4) . ?
C139 H139 0.9500 . ?
C139 C140 1.409(3) . ?
C141 H141 0.9500 . ?
C141 C142 1.428(3) . ?
C142 C143 1.433(3) . ?
C142 C152 1.419(3) . ?
C143 H143 0.9500 . ?
C143 C144 1.345(4) . ?
C144 C145 1.517(3) . ?
C144 C153 1.416(4) . ?
C145 H14A 0.9900 . ?
C145 H14B 0.9900 . ?
C145 C146 1.543(4) . ?
C146 H14C 0.9900 . ?
C146 H14D 0.9900 . ?
C146 C147 1.508(4) . ?
C147 C148 1.361(4) . ?
C147 C153 1.407(4) . ?
C148 H148 0.9500 . ?
C148 C149 1.411(4) . ?
C149 H149 0.9500 . ?
C149 C150 1.393(4) . ?
C150 C151 1.437(4) . ?
C150 C154 1.486(3) . ?
C151 C152 1.448(3) . ?
C151 C153 1.422(3) . ?
C154 C155 1.404(3) . ?
C154 C159 1.389(3) . ?
C155 H155 0.9500 . ?
C155 C156 1.381(4) . ?
C156 H156 0.9500 . ?
C156 C157 1.395(4) . ?
C157 C158 1.389(4) . ?
C158 H158 0.9500 . ?
C158 C159 1.396(3) . ?
C159 H159 0.9500 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C161 C162 1.507(3) . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C162 C163 1.530(4) . ?
C163 H16H 0.9900 . ?
C163 H16I 0.9900 . ?
C163 C164 1.506(3) . ?
C164 H16J 0.9900 . ?
C164 H16K 0.9900 . ?
C165 H16L 0.9900 . ?
C165 H16M 0.9900 . ?
C165 C166 1.520(4) . ?
C166 H16N 0.9900 . ?
C166 H16O 0.9900 . ?
C166 C167 1.493(4) . ?
C167 H16P 0.9900 . ?
C167 H16Q 0.9900 . ?
C167 C168 1.526(4) . ?
C168 H16R 0.9900 . ?
C168 H16S 0.9900 . ?
Al2 O22 1.8439(18) . ?
Al2 O23 1.8404(17) . ?
Al2 O25 1.9690(18) . ?
Al2 O26 1.9589(18) . ?
Al2 N21 2.009(2) . ?
Al2 N22 2.002(2) . ?
O21 C201 1.421(4) . ?
O21 C202 1.377(3) . ?
O22 C217 1.322(3) . ?
O23 C252 1.323(3) . ?
O24 C257 1.362(3) . ?
O24 C260 1.423(4) . ?
O25 C261 1.458(3) . ?
O25 C264 1.462(3) . ?
O26 C265 1.467(3) . ?
O26 C268 1.466(3) . ?
N21 C220 1.296(3) . ?
N21 C221 1.438(3) . ?
N22 C240 1.434(3) . ?
N22 C241 1.296(3) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.384(4) . ?
C202 C207 1.389(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.401(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.385(4) . ?
C205 C206 1.403(4) . ?
C205 C208 1.492(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.389(4) . ?
C207 H207 0.9500 . ?
C208 C209 1.391(4) . ?
C208 C218 1.436(4) . ?
C209 H209 0.9500 . ?
C209 C210 1.404(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.371(4) . ?
C211 C212 1.511(4) . ?
C211 C219 1.404(3) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.546(4) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 C214 1.512(3) . ?
C214 C215 1.352(4) . ?
C214 C219 1.413(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.435(3) . ?
C216 C217 1.418(3) . ?
C216 C220 1.425(3) . ?
C217 C218 1.450(3) . ?
C218 C219 1.420(3) . ?
C220 H220 0.9500 . ?
C221 C222 1.410(3) . ?
C221 C230 1.381(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.369(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.413(3) . ?
C224 C225 1.423(3) . ?
C224 C229 1.422(3) . ?
C225 H225 0.9500 . ?
C225 C226 1.367(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.407(4) . ?
C227 H227 0.9500 . ?
C227 C228 1.372(4) . ?
C228 H228 0.9500 . ?
C228 C229 1.419(3) . ?
C229 C230 1.428(3) . ?
C230 C231 1.499(3) . ?
C231 C232 1.433(3) . ?
C231 C240 1.376(3) . ?
C232 C233 1.413(3) . ?
C232 C237 1.424(3) . ?
C233 H233 0.9500 . ?
C233 C234 1.371(4) . ?
C234 H234 0.9500 . ?
C234 C235 1.405(4) . ?
C235 H235 0.9500 . ?
C235 C236 1.368(4) . ?
C236 H236 0.9500 . ?
C236 C237 1.422(4) . ?
C237 C238 1.413(4) . ?
C238 H238 0.9500 . ?
C238 C239 1.365(4) . ?
C239 H239 0.9500 . ?
C239 C240 1.409(3) . ?
C241 H241 0.9500 . ?
C241 C242 1.431(4) . ?
C242 C243 1.436(3) . ?
C242 C252 1.412(3) . ?
C243 H243 0.9500 . ?
C243 C244 1.343(4) . ?
C244 C245 1.519(3) . ?
C244 C253 1.414(4) . ?
C245 H24A 0.9900 . ?
C245 H24B 0.9900 . ?
C245 C246 1.538(5) . ?
C246 H24C 0.9900 . ?
C246 H24D 0.9900 . ?
C246 C247 1.512(4) . ?
C247 C248 1.356(4) . ?
C247 C253 1.413(4) . ?
C248 H248 0.9500 . ?
C248 C249 1.407(4) . ?
C249 H249 0.9500 . ?
C249 C250 1.393(4) . ?
C250 C251 1.436(4) . ?
C250 C254 1.491(3) . ?
C251 C252 1.453(3) . ?
C251 C253 1.420(3) . ?
C254 C255 1.406(4) . ?
C254 C259 1.391(3) . ?
C255 H255 0.9500 . ?
C255 C256 1.386(4) . ?
C256 H256 0.9500 . ?
C256 C257 1.390(4) . ?
C257 C258 1.395(4) . ?
C258 H258 0.9500 . ?
C258 C259 1.394(4) . ?
C259 H259 0.9500 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 H26D 0.9900 . ?
C261 H26E 0.9900 . ?
C261 C262 1.512(4) . ?
C262 H26F 0.9900 . ?
C262 H26G 0.9900 . ?
C262 C263 1.521(5) . ?
C263 H26H 0.9900 . ?
C263 H26I 0.9900 . ?
C263 C264 1.524(4) . ?
C264 H26J 0.9900 . ?
C264 H26K 0.9900 . ?
C265 H26L 0.9900 . ?
C265 H26M 0.9900 . ?
C265 C266 1.517(4) . ?
C266 H26N 0.9900 . ?
C266 H26O 0.9900 . ?
C266 C267 1.520(5) . ?
C267 H26P 0.9900 . ?
C267 H26Q 0.9900 . ?
C267 C268 1.497(4) . ?
C268 H26R 0.9900 . ?
C268 H26S 0.9900 . ?
O1S C1S 1.424(5) . ?
O1S C4S 1.420(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.502(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.515(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.506(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.425(8) . ?
O2S C8S 1.442(7) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.483(8) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.464(9) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.494(9) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C169 C170 1.404(4) . ?
C169 C174 1.403(4) . ?
C169 B1 1.654(4) . ?
C170 H170 0.9500 . ?
C170 C171 1.391(4) . ?
C171 H171 0.9500 . ?
C171 C172 1.391(4) . ?
C172 H172 0.9500 . ?
C172 C173 1.381(4) . ?
C173 H173 0.9500 . ?
C173 C174 1.394(4) . ?
C174 H174 0.9500 . ?
C175 C176 1.402(4) . ?
C175 C180 1.399(4) . ?
C175 B1 1.650(4) . ?
C176 H176 0.9500 . ?
C176 C177 1.391(4) . ?
C177 H177 0.9500 . ?
C177 C178 1.387(5) . ?
C178 H178 0.9500 . ?
C178 C179 1.374(5) . ?
C179 H179 0.9500 . ?
C179 C180 1.391(4) . ?
C180 H180 0.9500 . ?
C181 C182 1.391(4) . ?
C181 C186 1.407(4) . ?
C181 B1 1.648(4) . ?
C182 H182 0.9500 . ?
C182 C183 1.397(4) . ?
C183 H183 0.9500 . ?
C183 C184 1.392(4) . ?
C184 H184 0.9500 . ?
C184 C185 1.385(4) . ?
C185 H185 0.9500 . ?
C185 C186 1.393(4) . ?
C186 H186 0.9500 . ?
C187 C188 1.409(4) . ?
C187 C192 1.401(3) . ?
C187 B1 1.649(4) . ?
C188 H188 0.9500 . ?
C188 C189 1.392(4) . ?
C189 H189 0.9500 . ?
C189 C190 1.387(4) . ?
C190 H190 0.9500 . ?
C190 C191 1.386(4) . ?
C191 H191 0.9500 . ?
C191 C192 1.394(4) . ?
C192 H192 0.9500 . ?
C269 C270 1.401(4) . ?
C269 C274 1.410(4) . ?
C269 B2 1.649(4) . ?
C270 H270 0.9500 . ?
C270 C271 1.397(4) . ?
C271 H271 0.9500 . ?
C271 C272 1.386(4) . ?
C272 H272 0.9500 . ?
C272 C273 1.392(4) . ?
C273 H273 0.9500 . ?
C273 C274 1.389(4) . ?
C274 H274 0.9500 . ?
C275 C276 1.397(4) . ?
C275 C280 1.402(4) . ?
C275 B2 1.645(4) . ?
C276 H276 0.9500 . ?
C276 C277 1.397(4) . ?
C277 H277 0.9500 . ?
C277 C278 1.376(4) . ?
C278 H278 0.9500 . ?
C278 C279 1.386(4) . ?
C279 H279 0.9500 . ?
C279 C280 1.387(4) . ?
C280 H280 0.9500 . ?
C281 C282 1.408(4) . ?
C281 C286 1.394(3) . ?
C281 B2 1.646(4) . ?
C282 H282 0.9500 . ?
C282 C283 1.381(4) . ?
C283 H283 0.9500 . ?
C283 C284 1.392(4) . ?
C284 H284 0.9500 . ?
C284 C285 1.377(4) . ?
C285 H285 0.9500 . ?
C285 C286 1.396(4) . ?
C286 H286 0.9500 . ?
C287 C288 1.409(4) . ?
C287 C292 1.396(3) . ?
C287 B2 1.655(4) . ?
C288 H288 0.9500 . ?
C288 C289 1.386(4) . ?
C289 H289 0.9500 . ?
C289 C290 1.388(4) . ?
C290 H290 0.9500 . ?
C290 C291 1.383(4) . ?
C291 H291 0.9500 . ?
C291 C292 1.395(4) . ?
C292 H292 0.9500 . ?
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
-0.4468 -15.6984 -0.9042 0.9992 -0.0262 0.0314
0.1072 15.7306 0.7401 -0.9996 0.0262 0.0086
-7.1901 8.6382 -3.1251 -0.5151 0.0130 0.8570
7.4398 -7.8644 3.2805 0.4648 -0.0117 -0.8854
-7.1580 -8.2393 -3.8475 0.5567 -0.0151 0.8306
8.4465 1.4646 4.1790 -0.1325 0.0040 -0.9912
6.2915 -1.5385 9.2339 0.0538 0.4099 -0.9105
-6.9868 1.3230 -8.0403 -0.0405 -0.3087 0.9503
-7.1247 -1.7743 9.7377 0.1149 0.8720 0.4759
-8.9300 -0.8856 4.5197 0.0771 0.5844 0.8078
7.0754 1.7883 -9.8213 -0.1155 -0.8759 -0.4685
4.0077 2.3118 -13.0217 -0.1303 -0.9896 -0.0603
-6.7042 8.7244 6.5937 -0.5450 0.6384 0.5436
5.5400 -9.4721 -8.1496 0.6001 -0.7029 -0.3819
0.6190 -9.6322 -11.1443 0.6346 -0.7430 0.2125
-6.5779 -3.7821 -8.2621 0.2823 -0.3302 0.9007
-3.7332 -14.3983 0.5280 0.9250 0.1716 0.3391
2.9718 0.2845 12.8416 -0.0585 0.7517 -0.6569
-7.6240 1.1316 8.8604 -0.0655 0.8265 0.5591
