# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trans-1
_database_code_depnum_ccdc_archive 'CCDC 2158320'
loop_
_audit_author_name
_audit_author_address
'Anna Wladyczyn'
;University Of Wroclaw, Department Of Chemistry
Poland
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            dihydridodimethyl-DDSQ
_chemical_name_systematic        
2,2'-(((9,19-dimethyl-1,3,5,7,11,13,15,17-octaphenyl-2,4,6,8,10,12,14,16,18,20,21,22,23,24-tetradecaoxa-1,3,5,7,9,11,13,15,17,19-decasilapentacyclo-[11.7.1.13,11.15,17.17,15]tetracosane-9,19-diyl)bis(hydride)
_chemical_formula_moiety         '2(C25 H23.972 O7.033 Si5), C7 H8'
_chemical_formula_sum            'C57 H55.98 O14.03 Si10'
_chemical_formula_weight         1246.45
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9670(18)
_cell_length_b                   14.266(2)
_cell_length_c                   21.913(4)
_cell_angle_alpha                101.96(2)
_cell_angle_beta                 95.17(2)
_cell_angle_gamma                95.54(2)
_cell_volume                     3014.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    90325
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.6550
_cell_measurement_theta_min      2.0570
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1301
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            129327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         75.838
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  60.00   0.50    0.06    --   34.00  77.00 -83.13   50
  2  ω     35.00  60.00   0.50    0.06    --   34.00  77.00-118.07   50
  3  ω     31.00  56.00   0.50    0.06    --   30.00  77.00 -58.35   50
  4  ω     39.00  64.00   0.50    0.06    --   38.00  77.00  -2.91   50
  5  ω     35.00  60.00   0.50    0.06    --   34.00  77.00  14.65   50
  6  ω     39.00  64.00   0.50    0.06    --   38.00  77.00 128.51   50
  7  ω     43.00  68.00   0.50    0.06    --   42.00  77.00  41.16   50
  8  ω     47.00  72.00   0.50    0.06    --   46.00  77.00 -20.19   50
  9  ω     36.00  61.00   0.50    0.06    --   34.00  75.00  90.29   50
 10  ω     44.00  69.00   0.50    0.06    --   42.00  76.00 -44.56   50
 11  ω     52.00  77.00   0.50    0.06    --   50.00  75.00 -30.09   50
 12  ω     44.00  69.00   0.50    0.06    --   42.00  75.00 -68.49   50
 13  ω     44.00  69.00   0.50    0.06    --   42.00  75.00-103.83   50
 14  ω     49.00  74.00   0.50    0.06    --   46.00  74.00-111.02   50
 15  ω     43.00  68.00   0.50    0.06    --   42.00  77.00-160.51   50
 16  ω     28.00  53.00   0.50    0.06    --   26.00  75.00-125.05   50
 17  ω     49.00  74.00   0.50    0.06    --   46.00  73.00-124.19   50
 18  ω     53.00  78.00   0.50    0.06    --   50.00  73.00 -77.05   50
 19  ω     45.00  70.00   0.50    0.06    --   42.00  73.00 -48.69   50
 20  ω     34.00  59.00   0.50    0.06    --   30.00  72.00 -14.84   50
 21  ω     29.00  54.00   0.50    0.06    --   26.00  74.00  60.36   50
 22  ω     45.00  70.00   0.50    0.06    --   42.00  73.00 135.53   50
 23  ω     33.00  58.00   0.50    0.06    --   30.00  73.00 177.83   50
 24  ω     38.00  63.00   0.50    0.06    --   34.00  72.00 116.12   50
 25  ω     51.00  76.00   0.50    0.06    --   46.00  71.00 136.14   50
 26  ω     54.00  79.00   0.50    0.06    --   50.00  72.00  30.99   50
 27  ω     55.00  80.00   0.50    0.06    --   50.00  70.00 139.86   50
 28  ω     47.00  72.00   0.50    0.06    --   42.00  70.00   8.68   50
 29  ω     50.00  75.00   0.50    0.06    --   46.00  72.00 -42.31   50
 30  ω     46.00  71.00   0.50    0.06    --   42.00  72.00-172.34   50
 31  ω     44.00  69.00   0.50    0.06    --   38.00  68.00-172.59   50
 32  ω     55.00  80.00   0.50    0.06    --   50.00  70.00-177.25   50
 33  ω     53.00  78.00   0.50    0.06    --   46.00  64.00  57.93   50
 34  ω     46.00 110.00   0.50    0.06    --   83.00  -1.00 102.55  128
 35  ω     39.00  64.00   0.50    0.06    --   83.00 -57.00  89.38   50
 36  ω     43.00  68.00   0.50    0.06    --   83.00 -69.00 116.93   50
 37  ω     10.00  35.00   0.50    0.06    --   59.59 -30.00 150.00   50
 38  ω     11.00  37.00   0.50    0.06    --   59.59 -30.00  30.00   52
 39  ω     10.00  35.00   0.50    0.06    --   59.59 -30.00  90.00   50
 40  ω     10.00  37.00   0.50    0.06    --   59.59 -30.00 -30.00   54
 41  ω     10.00  36.00   0.50    0.06    --   59.59 -30.00 -90.00   52
 42  ω     10.00  37.00   0.50    0.06    --   59.59 -30.00-120.00   54
 43  ω     12.00  37.00   0.50    0.06    --   59.59 -30.00-150.00   50
 44  ω     39.00  69.00   0.50    0.06    --   83.00 -59.00-128.23   60
 45  ω     10.00  35.00   0.50    0.06    --   59.59 -30.00   0.00   50
 46  ω     15.00  40.00   0.50    0.06    --   22.00  89.00 137.84   50
 47  ω    -14.00  11.00   0.50    0.06    --    2.00 102.00 163.33   50
 48  ω     13.00  38.00   0.50    0.06    --   22.00  92.00  84.32   50
 49  ω     15.00  40.00   0.50    0.06    --   22.00  90.00 -98.99   50
 50  ω     13.00  38.00   0.50    0.06    --   22.00  92.00-147.70   50
 51  ω     13.00  38.00   0.50    0.06    --   22.00  92.00 -11.40   50
 52  ω     -9.00  17.00   0.50    0.06    --    6.00 101.00  39.94   52
 53  ω     95.00 128.00   0.50    0.06    --   83.00 124.00 -88.16   66
 54  ω     71.00 127.00   0.50    0.06    --   83.00 138.00-160.19  112
 55  ω     98.00 124.00   0.50    0.06    --   79.25 126.00-120.00   52
 56  ω     61.00 110.00   0.50    0.06    --   83.00 159.00 141.10   98
 57  ω     74.00 121.00   0.50    0.06    --   83.00 139.00 116.56   94
 58  ω     70.00 121.00   0.50    0.06    --   83.00 144.00  87.72  102
 59  ω     84.00 111.00   0.50    0.06    --   83.00  79.00  -2.57   54
 60  ω     57.00  82.00   0.50    0.06    --   54.00  74.00 -78.14   50
 61  ω     68.00  93.00   0.50    0.06    --   66.00  75.00  -2.67   50
 62  ω     69.00  94.00   0.50    0.06    --   66.00  73.00 -24.43   50
 63  ω     69.00  94.00   0.50    0.06    --   66.00  74.00  42.43   50
 64  ω     61.00  86.00   0.50    0.06    --   58.00  73.00  59.95   50
 65  ω     69.00  94.00   0.50    0.06    --   66.00  74.00 174.30   50
 66  ω     69.00  94.00   0.50    0.06    --   66.00  74.00 105.21   50
 67  ω     69.00  94.00   0.50    0.06    --   66.00  73.00  98.09   50
 68  ω     70.00  95.00   0.50    0.06    --   66.00  72.00 165.82   50
 69  ω     70.00  95.00   0.50    0.06    --   66.00  72.00  91.19   50
 70  ω     58.00  83.00   0.50    0.06    --   54.00  72.00 149.75   50
 71  ω     59.00  84.00   0.50    0.06    --   54.00  71.00 -54.32   50
 72  ω     57.00  82.00   0.50    0.06    --   54.00  73.00-116.35   50
 73  ω     65.00  90.00   0.50    0.06    --   62.00  73.00-141.44   50
 74  ω     59.00  84.00   0.50    0.06    --   54.00  70.00-148.63   50
 75  ω     70.00 101.00   0.50    0.06    --   66.00  73.00-161.13   62
 76  ω     67.00  92.00   0.50    0.06    --   62.00  70.00 -44.13   50
 77  ω     63.00  88.00   0.50    0.06    --   58.00  71.00  70.47   50
 78  ω     63.00  88.00   0.50    0.06    --   58.00  71.00  78.90   50
 79  ω     63.00  88.00   0.50    0.06    --   58.00  70.00  87.11   50
 80  ω     67.00  92.00   0.50    0.06    --   62.00  70.00  93.91   50
 81  ω     67.00  92.00   0.50    0.06    --   62.00  70.00 143.77   50
 82  ω     63.00  88.00   0.50    0.06    --   58.00  69.00 142.08   50
 83  ω     63.00  88.00   0.50    0.06    --   58.00  69.00  97.12   50
 84  ω     93.00 128.00   0.50    0.06    --   83.00  54.00 119.94   70
 85  ω     80.00 127.00   0.50    0.06    --   79.25  30.00 120.00   94
 86  ω     65.00  90.00   0.50    0.06    --   58.00  62.00  37.09   50
 87  ω     59.00  84.00   0.50    0.06    --   54.00  69.00  -7.80   50
 88  ω     84.00 115.00   0.50    0.06    --   79.25  30.00  30.00   62
 89  ω     53.00 121.00   0.50    0.06    --   83.00  19.00  17.20  136
 90  ω     81.00 120.00   0.50    0.06    --   79.25  30.00 -60.00   78
 91  ω     89.00 115.00   0.50    0.06    --   83.00  18.00 -70.20   52
 92  ω    105.00 130.00   0.50    0.06    --   83.00  13.00-128.15   50
 93  ω     53.00  87.00   0.50    0.06    --   83.00  13.00-128.15   68
 94  ω     83.00 109.00   0.50    0.06    --   83.00   0.00-137.63   52
 95  ω     54.00  79.00   0.50    0.06    --   83.00  18.00 -70.20   50
 96  ω     49.00  81.00   0.50    0.06    --   83.00   0.00-137.63   64
 97  ω     56.00  83.00   0.50    0.06    --   83.00   0.00 -28.32   54
 98  ω     92.00 119.00   0.50    0.06    --   83.00   0.00 -28.32   54
 99  ω     58.00 125.00   0.50    0.06    --   83.00  15.00 106.58  134
100  ω     71.00 120.00   0.50    0.06    --   83.00   0.00 151.75   98
101  ω     46.00  81.00   0.50    0.06    --   82.00 -89.00 152.67   70
102  ω     97.00 122.00   0.50    0.06    --   83.00-140.00  93.26   50
103  ω     59.00 106.00   0.50    0.06    --   83.00-159.00  98.42   94
104  ω     64.00 122.00   0.50    0.06    --   83.00-139.00  25.40  116
105  ω     43.00 125.00   0.50    0.06    --   83.00-146.00 -10.94  164
106  ω     45.00  91.00   0.50    0.06    --   79.25-126.00 -60.00   92
107  ω     44.00  70.00   0.50    0.06    --   83.00-136.00-111.98   52
108  ω     35.00  61.00   0.50    0.06    --   79.25-126.00-150.00   52
109  ω     74.00 120.00   0.50    0.06    --   83.00-136.00-111.98   92
110  ω     81.00 107.00   0.50    0.06    --   79.25-126.00-180.00   52
111  ω     38.00 110.00   0.50    0.06    --   83.00-127.00 -81.24  144
112  ω     78.00 104.00   0.50    0.06    --   79.25-126.00   0.00   52
113  ω     35.00  63.00   0.50    0.06    --   79.25-126.00   0.00   56
114  ω     76.00 111.00   0.50    0.06    --   79.25-126.00 150.00   70
115  ω     43.00  69.00   0.50    0.06    --   79.25-126.00 150.00   52
116  ω     34.00  60.00   0.50    0.06    --   79.25-126.00 120.00   52
117  ω     40.00  95.00   0.50    0.06    --   83.00-111.00  25.67  110
118  ω     43.00  91.00   0.50    0.06    --   83.00-102.00  93.31   96
119  ω     44.00  92.00   0.50    0.06    --   83.00-123.00-132.86   96
120  ω     37.00  63.00   0.50    0.06    --   79.25-126.00-180.00   52
121  ω     39.00  85.00   0.50    0.06    --   74.19 -95.00-150.00   92
122  ω     39.00  86.00   0.50    0.06    --   83.00-111.00-119.74   94
123  ω     34.00  85.00   0.50    0.06    --   74.19 -95.00 -60.00  102
124  ω     24.00  67.00   0.50    0.06    --   59.59 -95.00 120.00   86
125  ω     43.00  84.00   0.50    0.06    --   74.19 -95.00 150.00   82
126  ω     45.00  89.00   0.50    0.06    --   79.25 -95.00 120.00   88
127  ω     44.00  88.00   0.50    0.06    --   79.25 -95.00  60.00   88
128  ω     37.00  79.00   0.50    0.06    --   74.19 -95.00  30.00   84
129  ω     41.00  66.00   0.50    0.06    --   79.25 -95.00 -30.00   50
130  ω     42.00  69.00   0.50    0.06    --   79.25 -95.00-180.00   54
131  ω    -64.00 -39.00   0.50    0.06    --  -38.00 -76.00  24.18   50
132  ω    -65.00 -39.00   0.50    0.06    --  -38.00 -76.00 138.91   52
133  ω    -65.00 -39.00   0.50    0.06    --  -38.00 -76.00  66.25   52
134  ω    -79.00 -53.00   0.50    0.06    --  -50.00 -77.00-165.47   52
135  ω   -107.00 -81.00   0.50    0.06    --  -79.25 -82.00-105.71   52
136  ω   -119.00 -88.00   0.50    0.06    --  -74.77-126.00-150.00   62
137  ω   -120.00 -94.00   0.50    0.06    --  -74.77-126.00 -60.00   52
138  ω   -105.00 -80.00   0.50    0.06    --  -79.25 -89.00 -80.30   50
139  ω   -119.00 -94.00   0.50    0.06    --  -79.25-144.00   4.91   50
140  ω   -120.00 -87.00   0.50    0.06    --  -75.31-126.00  30.00   66
141  ω   -120.00 -88.00   0.50    0.06    --  -74.77-126.00  90.00   64
142  ω   -107.00 -81.00   0.50    0.06    --  -79.25 -86.00 138.83   52
143  ω   -106.00 -80.00   0.50    0.06    --  -79.25 -83.00  89.55   52
144  ω   -105.00 -80.00   0.50    0.06    --  -79.25 -82.00  96.77   50
145  ω   -117.00 -80.00   0.50    0.06    --  -79.25 -88.00  84.97   74
146  ω   -105.00 -80.00   0.50    0.06    --  -79.25 -86.00  23.83   50
147  ω   -107.00 -80.00   0.50    0.06    --  -79.25 -83.00   0.67   54
148  ω   -106.00 -80.00   0.50    0.06    --  -79.25 -79.00  50.58   52
149  ω   -105.00 -80.00   0.50    0.06    --  -79.25 -78.00 113.58   50
150  ω   -106.00 -81.00   0.50    0.06    --  -79.25 -79.00 100.27   50
151  ω   -110.00 -80.00   0.50    0.06    --  -79.25 -79.00  47.00   60
152  ω   -108.00 -81.00   0.50    0.06    --  -79.25 -77.00  58.61   54
153  ω    -85.00 -59.00   0.50    0.06    --  -58.00 -77.00   0.93   52
154  ω    -96.00 -67.00   0.50    0.06    --  -66.00 -77.00 -12.90   58
155  ω   -105.00 -80.00   0.50    0.06    --  -79.25 -77.00 -26.78   50
156  ω   -106.00 -80.00   0.50    0.06    --  -79.25 -78.00 -44.47   52
157  ω   -115.00 -80.00   0.50    0.06    --  -79.25 -77.00-144.63   70
158  ω    -93.00 -67.00   0.50    0.06    --  -66.00 -77.00 -98.64   52
159  ω   -107.00 -80.00   0.50    0.06    --  -78.00 -75.00-173.41   54
160  ω   -110.00 -80.00   0.50    0.06    --  -79.25 -79.00 -68.65   60
161  ω   -104.00 -78.00   0.50    0.06    --  -74.00 -74.00-129.17   52
162  ω   -115.00 -81.00   0.50    0.06    --  -79.25 -76.00 -58.04   68
163  ω    -99.00 -73.00   0.50    0.06    --  -70.00 -74.00 -57.15   52
164  ω   -107.00 -82.00   0.50    0.06    --  -79.25 -76.00 132.55   50
165  ω   -107.00 -81.00   0.50    0.06    --  -78.00 -74.00 136.47   52
166  ω   -108.00 -82.00   0.50    0.06    --  -79.25 -74.00 173.57   52
167  ω   -112.00 -77.00   0.50    0.06    --  -74.00 -74.00 139.98   70
168  ω   -108.00 -83.00   0.50    0.06    --  -79.25 -72.00  60.14   50
169  ω   -103.00 -78.00   0.50    0.06    --  -74.00 -72.00 159.34   50
170  ω   -103.00 -77.00   0.50    0.06    --  -74.00 -73.00 -44.42   52
171  ω   -102.00 -74.00   0.50    0.06    --  -70.00 -72.00 -91.35   56
172  ω    -99.00 -73.00   0.50    0.06    --  -70.00 -73.00-117.09   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11600
_reflns_number_total             12380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         12380
_refine_ls_number_restraints     774
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.049
_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)+(0.0442P)²+2.0277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(C0BC) \\sim Ueq, Uanis(C0BD) \\sim Ueq, Uanis(C0BB) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.01
Uanis(C0BD) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C0AC) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C0AB) \\sim Ueq,
Uanis(C0BB) \\sim Ueq, Uanis(C0BD) \\sim Ueq, Uanis(C0BC) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O1BC)=1-FVAR(1)
 Sof(O1BD)=FVAR(1)
 Fixed Sof: SiBD(0.25) HBD(0.25) SiBB(0.45) HBB(0.45) C0BB(0.45) H0BA(0.45)
 H0BB(0.45) H0BC(0.45) C0BD(0.25) H0BD(0.25) H0BE(0.25) H0BF(0.25) O4BC(0.3)
 SiBC(0.3) HBC(0.3) C0BC(0.3) H0BG(0.3) H0BH(0.3) H0BI(0.3) SiAB(0.3) HAB(0.3)
 SiAA(0.54) HAA(0.54) SiAC(0.16) HAC(0.16) C0AB(0.3) H0AA(0.3) H0AB(0.3)
 H0AC(0.3) C0AC(0.16) H0AD(0.16) H0AE(0.16) H0AF(0.16) C0AA(0.54) H0AG(0.54)
 H0AH(0.54) H0AI(0.54) O1A'(0.5) O1A(0.5) O4BB(0.45) O4BD(0.25)
4.a Ternary CH refined with riding coordinates:
 SiBD(HBD), SiBB(HBB), SiBC(HBC), SiAA(HAA), SiAC(HAC)
4.b Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C31A(H31A), C32A(H32A),
 C33A(H33A), C34A(H34A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A),
 C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C61A(H61A), C62A(H62A),
 C63A(H63A), C64A(H64A), C23B(H23B), C24B(H24B), C33B(H33B), C34B(H34B),
 C43B(H43B), C44B(H44B), C53B(H53B), C54B(H54B), C63B(H63B), C64B(H64B),
 C21B(H21B), C22B(H22B), C31B(H31B), C32B(H32B), C41B(H41B), C42B(H42B),
 C51B(H51B), C52B(H52B), C61B(H61B), C62B(H62B), C3T(H3T), C4T(H4T), C5T(H5T),
 C6T(H6T), C7T(H7T)
4.c Idealised Me refined as rotating group:
 C0BB(H0BA,H0BB,H0BC), C0BD(H0BD,H0BE,H0BF), C0BC(H0BG,H0BH,H0BI), C0AB(H0AA,
 H0AB,H0AC), C0AC(H0AD,H0AE,H0AF), C0AA(H0AG,H0AH,H0AI), C1T(H1TA,H1TB,H1TC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
SiBD Si 0.1683(5) 0.5136(4) 0.3791(2) 0.0383(11) Uani 0.25 1 d . U P A 1
HBD H 0.198082 0.513474 0.336748 0.046 Uiso 0.25 1 calc R U P A 1
SiBB Si 0.0937(2) 0.5112(2) 0.41429(11) 0.0242(4) Uani 0.45 1 d . U P B 3
HBB H 0.011045 0.504392 0.436425 0.029 Uiso 0.45 1 calc R U P B 3
C0BB C 0.0476(6) 0.5482(3) 0.3402(3) 0.0463(12) Uani 0.45 1 d . U P B 3
H0BA H 0.018223 0.612767 0.349389 0.069 Uiso 0.45 1 calc R U P B 3
H0BB H -0.026478 0.502264 0.315116 0.069 Uiso 0.45 1 calc R U P B 3
H0BC H 0.126517 0.549281 0.316574 0.069 Uiso 0.45 1 calc R U P B 3
C0BD C -0.0181(9) 0.5426(6) 0.3764(6) 0.050(2) Uani 0.25 1 d . U P A 1
H0BD H -0.065534 0.510850 0.405246 0.075 Uiso 0.25 1 calc R U P A 1
H0BE H -0.063519 0.519061 0.333591 0.075 Uiso 0.25 1 calc R U P A 1
H0BF H -0.019337 0.612532 0.388887 0.075 Uiso 0.25 1 calc R U P A 1
O2B O 0.39365(12) 0.49619(8) 0.57691(6) 0.0279(2) Uani 1 1 d . U . C 1
O3B O 0.37483(15) 0.66684(10) 0.55234(6) 0.0397(3) Uani 1 1 d . U . D 1
O4BC O 0.2373(12) 0.5873(10) 0.4442(5) 0.033(2) Uani 0.3 1 d . U P A 2
O6B O 0.59620(12) 0.63229(9) 0.61490(6) 0.0344(3) Uani 1 1 d . U . . .
O7B O 0.47991(17) 0.65590(12) 0.44661(7) 0.0517(4) Uani 1 1 d . U . E 1
O1BD O 0.160(2) 0.4069(12) 0.3884(11) 0.0287(18) Uani 0.48(8) 1 d . U P A 1
O5B O 0.28901(15) 0.35009(9) 0.48670(5) 0.0384(3) Uani 1 1 d . U . F 1
SiBC Si 0.1272(4) 0.5150(3) 0.39668(18) 0.0325(12) Uani 0.3 1 d . U P A 2
HBC H 0.105042 0.528882 0.354256 0.039 Uiso 0.3 1 calc R U P A 2
C0BC C -0.0104(17) 0.5369(12) 0.4584(8) 0.138(6) Uani 0.3 1 d . U P A 2
H0BG H -0.094939 0.550288 0.437138 0.206 Uiso 0.3 1 calc R U P A 2
H0BH H 0.024708 0.592002 0.492733 0.206 Uiso 0.3 1 calc R U P A 2
H0BI H -0.028042 0.479119 0.475399 0.206 Uiso 0.3 1 calc R U P A 2
SiAB Si 0.8752(12) 0.5080(9) 0.1180(4) 0.0287(16) Uani 0.3 1 d . U P G -1
HAB H 0.901(8) 0.506(6) 0.169(5) 0.034 Uiso 0.3 1 d . U P H -1
SiAA Si 0.8854(6) 0.5093(5) 0.1058(2) 0.0227(6) Uani 0.54 1 d . U P G 1
HAA H 0.961308 0.526023 0.081656 0.027 Uiso 0.54 1 calc R U P G 1
SiAC Si 0.8005(3) 0.49787(17) 0.14118(12) 0.0151(5) Uiso 0.16 1 d . U P G 2
HAC H 0.739359 0.490878 0.174121 0.018 Uiso 0.16 1 calc R U P G 2
C0AB C 1.0060(6) 0.5188(5) 0.0510(4) 0.0403(15) Uani 0.3 1 d . U P G -1
H0AA H 0.953360 0.515361 0.010423 0.060 Uiso 0.3 1 calc R U P G -1
H0AB H 1.062257 0.465636 0.047263 0.060 Uiso 0.3 1 calc R U P G -1
H0AC H 1.064381 0.580467 0.063482 0.060 Uiso 0.3 1 calc R U P G -1
C0AC C 0.971(4) 0.511(2) 0.1701(13) 0.056(7) Uani 0.16 1 d . U P G 2
H0AD H 1.026744 0.523922 0.137536 0.083 Uiso 0.16 1 calc R U P G 2
H0AE H 0.992859 0.450997 0.182070 0.083 Uiso 0.16 1 calc R U P G 2
H0AF H 0.989254 0.564326 0.206868 0.083 Uiso 0.16 1 calc R U P G 2
C0AA C 0.9491(11) 0.5094(6) 0.1920(3) 0.059(2) Uani 0.54 1 d . U P G 1
H0AG H 0.871531 0.495639 0.214566 0.088 Uiso 0.54 1 calc R U P G 1
H0AH H 0.997690 0.572807 0.212362 0.088 Uiso 0.54 1 calc R U P G 1
H0AI H 1.010456 0.459825 0.192772 0.088 Uiso 0.54 1 calc R U P G 1
Si1A Si 0.68298(4) 0.33599(3) 0.02969(2) 0.01821(9) Uani 1 1 d . U . . .
O1A' O 0.8079(11) 0.4064(10) 0.0762(5) 0.0226(15) Uani 0.5 1 d . U P G 1
Si2A Si 0.40761(4) 0.61616(3) 0.09791(2) 0.01748(9) Uani 1 1 d . U . . .
O2A' O 0.53336(12) 0.34368(8) 0.05208(5) 0.0259(2) Uani 1 1 d . U . . .
Si3A Si 0.39266(4) 0.38911(3) 0.06290(2) 0.01748(9) Uani 1 1 d . U . . .
O3A' O 0.68430(11) 0.36991(7) -0.03641(5) 0.0219(2) Uani 1 1 d . U . . .
Si4A Si 0.70810(4) 0.66576(3) 0.07958(2) 0.01785(9) Uani 1 1 d . U . . .
O4A' O 0.42314(11) 0.50308(7) 0.09319(5) 0.0203(2) Uani 1 1 d . U . . .
O5A' O 0.30184(11) 0.37314(8) -0.00426(5) 0.0242(2) Uani 1 1 d . U . . .
O6A' O 0.55768(11) 0.67342(8) 0.10126(5) 0.0234(2) Uani 1 1 d . U . . .
O7A' O 0.77939(13) 0.59008(8) 0.11301(5) 0.0292(3) Uani 1 1 d . U . . .
C11A C 0.72504(15) 0.21109(10) 0.02238(7) 0.0187(3) Uani 1 1 d . U . . .
C12A C 0.32877(16) 0.66589(11) 0.16858(7) 0.0217(3) Uani 1 1 d . U . . .
C13A C 0.30398(16) 0.32681(11) 0.11624(7) 0.0214(3) Uani 1 1 d . U . . .
C14A C 0.80904(15) 0.78507(10) 0.10523(7) 0.0188(3) Uani 1 1 d . U . . .
C21A C 0.63408(16) 0.13156(11) -0.00990(8) 0.0245(3) Uani 1 1 d . U . . .
H21A H 0.549511 0.141766 -0.029621 0.029 Uiso 1 1 calc R U . . .
C22A C 0.37487(17) 0.64938(12) 0.22719(8) 0.0266(3) Uani 1 1 d . U . . .
H22A H 0.444074 0.608626 0.230080 0.032 Uiso 1 1 calc R U . . .
C23A C 0.2489(2) 0.37554(13) 0.16808(9) 0.0363(4) Uani 1 1 d . U . . .
H23A H 0.253937 0.443908 0.176228 0.044 Uiso 1 1 calc R U . . .
C24A C 0.77374(17) 0.85295(11) 0.15512(7) 0.0248(3) Uani 1 1 d . U . . .
H24A H 0.691602 0.840144 0.172390 0.030 Uiso 1 1 calc R U . . .
C31A C 0.66579(17) 0.03784(11) -0.01349(8) 0.0280(3) Uani 1 1 d . U . . .
H31A H 0.603229 -0.015255 -0.035849 0.034 Uiso 1 1 calc R U . . .
C32A C 0.32124(19) 0.69155(14) 0.28133(8) 0.0333(4) Uani 1 1 d . U . . .
H32A H 0.354364 0.679934 0.320786 0.040 Uiso 1 1 calc R U . . .
C33A C 0.1864(2) 0.32559(15) 0.20834(10) 0.0453(5) Uani 1 1 d . U . . .
H33A H 0.150910 0.360220 0.243967 0.054 Uiso 1 1 calc R U . . .
C34A C 0.85693(18) 0.93895(12) 0.17989(8) 0.0304(4) Uani 1 1 d . U . . .
H34A H 0.831290 0.984560 0.213640 0.036 Uiso 1 1 calc R U . . .
C41A C 0.78818(18) 0.02163(11) 0.01540(8) 0.0276(3) Uani 1 1 d . U . . .
H41A H 0.808711 -0.042445 0.013751 0.033 Uiso 1 1 calc R U . . .
C42A C 0.2195(2) 0.75046(14) 0.27768(9) 0.0373(4) Uani 1 1 d . U . . .
H42A H 0.182729 0.779277 0.314586 0.045 Uiso 1 1 calc R U . . .
C43A C 0.1760(2) 0.22648(14) 0.19670(9) 0.0361(4) Uani 1 1 d . U . . .
H43A H 0.132558 0.192620 0.223942 0.043 Uiso 1 1 calc R U . . .
C44A C 0.97703(18) 0.95791(12) 0.15529(8) 0.0297(4) Uani 1 1 d . U . . .
H44A H 1.034733 1.016113 0.172656 0.036 Uiso 1 1 calc R U . . .
C51A C 0.88064(17) 0.09938(12) 0.04675(8) 0.0259(3) Uani 1 1 d . U . . .
H51A H 0.965457 0.088563 0.065894 0.031 Uiso 1 1 calc R U . . .
C52A C 0.1717(2) 0.76720(14) 0.22018(9) 0.0371(4) Uani 1 1 d . U . . .
H52A H 0.101526 0.807244 0.217577 0.045 Uiso 1 1 calc R U . . .
C53A C 0.22871(19) 0.17661(13) 0.14535(9) 0.0354(4) Uani 1 1 d . U . . .
H53A H 0.221664 0.108163 0.137117 0.043 Uiso 1 1 calc R U . . .
C54A C 1.01346(17) 0.89213(12) 0.10529(8) 0.0281(3) Uani 1 1 d . U . . .
H54A H 1.095513 0.905608 0.088114 0.034 Uiso 1 1 calc R U . . .
C61A C 0.84947(16) 0.19302(11) 0.05021(7) 0.0214(3) Uani 1 1 d . U . . .
H61A H 0.913540 0.245729 0.071794 0.026 Uiso 1 1 calc R U . . .
C62A C 0.22608(18) 0.72557(12) 0.16603(8) 0.0291(3) Uani 1 1 d . U . . .
H62A H 0.192866 0.737918 0.126793 0.035 Uiso 1 1 calc R U . . .
C63A C 0.29229(19) 0.22622(12) 0.10550(9) 0.0308(4) Uani 1 1 d . U . . .
H63A H 0.328474 0.191000 0.070278 0.037 Uiso 1 1 calc R U . . .
C64A C 0.92985(16) 0.80654(11) 0.08036(7) 0.0232(3) Uani 1 1 d . U . . .
H64A H 0.955053 0.761955 0.045947 0.028 Uiso 1 1 calc R U . . .
Si4 Si 0.43251(4) 0.61000(3) 0.60323(2) 0.02063(9) Uani 1 1 d . U . . .
Si4B Si 0.34511(4) 0.67150(3) 0.47970(2) 0.02278(10) Uani 1 1 d . U . . .
C13B C 0.35669(17) 0.65180(11) 0.67612(7) 0.0244(3) Uani 1 1 d . U . . .
C14B C 0.29369(16) 0.79049(11) 0.47442(7) 0.0210(3) Uani 1 1 d . U . . .
C23B C 0.22322(17) 0.67481(13) 0.67218(8) 0.0296(4) Uani 1 1 d . U . . .
H23B H 0.174180 0.668736 0.632045 0.036 Uiso 1 1 calc R U . . .
C24B C 0.16857(17) 0.81607(12) 0.49228(8) 0.0284(3) Uani 1 1 d . U . . .
H24B H 0.109197 0.771109 0.506542 0.034 Uiso 1 1 calc R U . . .
C33B C 0.1611(2) 0.70627(16) 0.72562(9) 0.0405(4) Uani 1 1 d . U . . .
H33B H 0.070518 0.721614 0.722044 0.049 Uiso 1 1 calc R U . . .
C34B C 0.12979(18) 0.90622(13) 0.48948(9) 0.0324(4) Uani 1 1 d . U . . .
H34B H 0.045155 0.922789 0.502475 0.039 Uiso 1 1 calc R U . . .
C43B C 0.2320(2) 0.71518(19) 0.78424(9) 0.0496(5) Uani 1 1 d . U . . .
H43B H 0.190048 0.736846 0.821012 0.059 Uiso 1 1 calc R U . . .
C44B C 0.21423(18) 0.97198(12) 0.46779(8) 0.0291(4) Uani 1 1 d . U . . .
H44B H 0.186999 1.033179 0.465203 0.035 Uiso 1 1 calc R U . . .
C53B C 0.3634(2) 0.69269(18) 0.78936(9) 0.0466(5) Uani 1 1 d . U . . .
H53B H 0.411405 0.698648 0.829710 0.056 Uiso 1 1 calc R U . . .
C54B C 0.33805(18) 0.94822(12) 0.44995(8) 0.0303(4) Uani 1 1 d . U . . .
H54B H 0.396325 0.993215 0.435169 0.036 Uiso 1 1 calc R U . . .
C63B C 0.42630(19) 0.66127(14) 0.73577(8) 0.0339(4) Uani 1 1 d . U . . .
H63B H 0.517017 0.646195 0.739803 0.041 Uiso 1 1 calc R U . . .
C64B C 0.37776(17) 0.85840(12) 0.45359(8) 0.0270(3) Uani 1 1 d . U . . .
H64B H 0.463708 0.843115 0.441655 0.032 Uiso 1 1 calc R U . . .
Si1B Si 0.26408(4) 0.33709(3) 0.41167(2) 0.01851(9) Uani 1 1 d . U . . .
Si2B Si 0.37227(4) 0.38129(3) 0.55542(2) 0.02086(9) Uani 1 1 d . U . . .
C11B C 0.19926(15) 0.21063(10) 0.37464(7) 0.0188(3) Uani 1 1 d . U . . .
C12B C 0.28186(18) 0.32625(12) 0.61138(8) 0.0276(3) Uani 1 1 d . U . . .
C21B C 0.28538(17) 0.14593(12) 0.34735(8) 0.0262(3) Uani 1 1 d . U . . .
H21B H 0.378629 0.167640 0.347617 0.031 Uiso 1 1 calc R U . . .
C22B C 0.1940(2) 0.24099(14) 0.59160(9) 0.0413(5) Uani 1 1 d . U . . .
H22B H 0.176267 0.212389 0.548056 0.050 Uiso 1 1 calc R U . . .
C31B C 0.23672(18) 0.05070(12) 0.31996(8) 0.0296(4) Uani 1 1 d . U . . .
H31B H 0.296562 0.007791 0.301706 0.035 Uiso 1 1 calc R U . . .
C32B C 0.1319(2) 0.19698(18) 0.63456(12) 0.0545(6) Uani 1 1 d . U . . .
H32B H 0.071347 0.139308 0.620238 0.065 Uiso 1 1 calc R U . . .
C41B C 0.10130(18) 0.01815(11) 0.31919(8) 0.0276(3) Uani 1 1 d . U . . .
H41B H 0.068027 -0.047090 0.300439 0.033 Uiso 1 1 calc R U . . .
C42B C 0.1582(2) 0.2371(2) 0.69758(11) 0.0541(6) Uani 1 1 d . U . . .
H42B H 0.116888 0.206513 0.726937 0.065 Uiso 0.97(4) 1 calc R U . I 1
C51B C 0.01411(17) 0.08080(12) 0.34581(8) 0.0296(4) Uani 1 1 d . U . . .
H51B H -0.079044 0.058593 0.345301 0.035 Uiso 1 1 calc R U . . .
C52B C 0.2442(2) 0.32132(19) 0.71841(10) 0.0487(5) Uani 1 1 d . U . . .
H52B H 0.261644 0.349054 0.762080 0.058 Uiso 1 1 calc R U . . .
C61B C 0.06297(16) 0.17585(11) 0.37315(8) 0.0250(3) Uani 1 1 d . U . . .
H61B H 0.002418 0.218286 0.391276 0.030 Uiso 1 1 calc R U . . .
C62B C 0.30574(19) 0.36610(15) 0.67562(8) 0.0352(4) Uani 1 1 d . U . . .
H62B H 0.364672 0.424456 0.690382 0.042 Uiso 1 1 calc R U . . .
C1T C 0.5128(3) 1.00022(18) 0.82670(10) 0.0528(6) Uani 1 1 d . U . . .
H1TA H 0.596245 1.044717 0.840892 0.079 Uiso 1 1 calc R U . . .
H1TB H 0.531130 0.934507 0.828472 0.079 Uiso 1 1 calc R U . . .
H1TC H 0.443044 1.019320 0.854015 0.079 Uiso 1 1 calc R U . . .
C2T C 0.46377(18) 1.00348(13) 0.76015(8) 0.0329(4) Uani 1 1 d . U . . .
C3T C 0.47535(18) 1.08975(13) 0.73993(9) 0.0329(4) Uani 1 1 d . U . . .
H3T H 0.515955 1.147283 0.768274 0.039 Uiso 1 1 calc R U . . .
C4T C 0.42863(19) 1.09301(15) 0.67919(9) 0.0365(4) Uani 1 1 d . U . . .
H4T H 0.435799 1.152609 0.666139 0.044 Uiso 1 1 calc R U . . .
C5T C 0.37100(19) 1.00862(16) 0.63717(9) 0.0390(4) Uani 1 1 d . U . . .
H5T H 0.339301 1.010323 0.595258 0.047 Uiso 1 1 calc R U . . .
C6T C 0.36013(18) 0.92263(14) 0.65665(9) 0.0368(4) Uani 1 1 d . U . . .
H6T H 0.321627 0.864863 0.627951 0.044 Uiso 1 1 calc R U . . .
C7T C 0.40492(19) 0.92006(13) 0.71761(9) 0.0348(4) Uani 1 1 d . U . . .
H7T H 0.395467 0.860569 0.730743 0.042 Uiso 1 1 calc R U . . .
O1BB O 0.166(9) 0.421(5) 0.411(4) 0.028(3) Uani 0.033(5) 1 d . U . B 3
O1A O 0.7846(11) 0.4020(10) 0.0849(5) 0.0192(13) Uani 0.5 1 d . U P G 2
O1BC O 0.1466(15) 0.4034(10) 0.4006(11) 0.0250(17) Uani 0.52(8) 1 d . U P A 2
O4BB O 0.2108(6) 0.5865(6) 0.4609(3) 0.0291(11) Uani 0.45 1 d . U P B 3
O4BD O 0.2533(11) 0.5916(8) 0.4241(4) 0.0285(16) Uani 0.25 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
SiBD HBD 1.0000 . ?
SiBD C0BD 1.941(10) . ?
SiBD O1BD 1.572(19) . ?
SiBD O4BD 1.463(10) . ?
SiBB HBB 1.0000 . ?
SiBB C0BB 1.843(6) . ?
SiBB O1BB 1.53(8) . ?
SiBB O4BB 1.627(6) . ?
C0BB H0BA 0.9800 . ?
C0BB H0BB 0.9800 . ?
C0BB H0BC 0.9800 . ?
C0BD H0BD 0.9800 . ?
C0BD H0BE 0.9800 . ?
C0BD H0BF 0.9800 . ?
O2B Si4 1.6027(12) . ?
O2B Si2B 1.5965(12) . ?
O3B Si4 1.6065(13) . ?
O3B Si4B 1.6090(13) . ?
O4BC SiBC 1.575(13) . ?
O4BC Si4B 1.554(12) . ?
O6B Si4 1.6184(13) . ?
O6B Si1B 1.6134(13) 2_666 ?
O7B Si4B 1.5958(14) . ?
O7B Si2B 1.6147(14) 2_666 ?
O1BD Si1B 1.623(16) . ?
O5B Si1B 1.6096(12) . ?
O5B Si2B 1.6062(13) . ?
SiBC HBC 1.0000 . ?
SiBC C0BC 2.013(15) . ?
SiBC O1BC 1.640(17) . ?
C0BC H0BG 0.9800 . ?
C0BC H0BH 0.9800 . ?
C0BC H0BI 0.9800 . ?
SiAB HAB 1.12(11) . ?
SiAB C0AB 2.069(11) . ?
SiAB C0AA 1.716(12) . ?
SiAB O1A' 1.594(19) . ?
SiAB O7A' 1.596(13) . ?
SiAA HAA 1.0000 . ?
SiAA C0AB 1.790(8) . ?
SiAA C0AA 1.938(9) . ?
SiAA O1A' 1.571(14) . ?
SiAA O7A' 1.631(7) . ?
SiAC HAC 1.0000 . ?
SiAC C0AC 1.74(4) . ?
SiAC O7A' 1.588(3) . ?
SiAC O1A 1.625(13) . ?
C0AB H0AA 0.9800 . ?
C0AB H0AB 0.9800 . ?
C0AB H0AC 0.9800 . ?
C0AC H0AD 0.9800 . ?
C0AC H0AE 0.9800 . ?
C0AC H0AF 0.9800 . ?
C0AA H0AG 0.9800 . ?
C0AA H0AH 0.9800 . ?
C0AA H0AI 0.9800 . ?
Si1A O1A' 1.644(12) . ?
Si1A O2A' 1.6180(12) . ?
Si1A O3A' 1.6203(11) . ?
Si1A C11A 1.8477(15) . ?
Si1A O1A 1.581(13) . ?
Si2A O3A' 1.6181(12) 2_665 ?
Si2A O4A' 1.6184(11) . ?
Si2A O6A' 1.6215(12) . ?
Si2A C12A 1.8414(16) . ?
O2A' Si3A 1.6169(12) . ?
Si3A O4A' 1.6117(11) . ?
Si3A O5A' 1.6182(12) . ?
Si3A C13A 1.8446(16) . ?
Si4A O5A' 1.6193(12) 2_665 ?
Si4A O6A' 1.6198(12) . ?
Si4A O7A' 1.6091(12) . ?
Si4A C14A 1.8429(16) . ?
C11A C21A 1.401(2) . ?
C11A C61A 1.402(2) . ?
C12A C22A 1.399(2) . ?
C12A C62A 1.398(2) . ?
C13A C23A 1.390(2) . ?
C13A C63A 1.397(2) . ?
C14A C24A 1.398(2) . ?
C14A C64A 1.399(2) . ?
C21A H21A 0.9500 . ?
C21A C31A 1.392(2) . ?
C22A H22A 0.9500 . ?
C22A C32A 1.391(2) . ?
C23A H23A 0.9500 . ?
C23A C33A 1.396(3) . ?
C24A H24A 0.9500 . ?
C24A C34A 1.391(2) . ?
C31A H31A 0.9500 . ?
C31A C41A 1.385(2) . ?
C32A H32A 0.9500 . ?
C32A C42A 1.385(3) . ?
C33A H33A 0.9500 . ?
C33A C43A 1.376(3) . ?
C34A H34A 0.9500 . ?
C34A C44A 1.382(3) . ?
C41A H41A 0.9500 . ?
C41A C51A 1.387(2) . ?
C42A H42A 0.9500 . ?
C42A C52A 1.382(3) . ?
C43A H43A 0.9500 . ?
C43A C53A 1.377(3) . ?
C44A H44A 0.9500 . ?
C44A C54A 1.387(3) . ?
C51A H51A 0.9500 . ?
C51A C61A 1.389(2) . ?
C52A H52A 0.9500 . ?
C52A C62A 1.393(2) . ?
C53A H53A 0.9500 . ?
C53A C63A 1.391(2) . ?
C54A H54A 0.9500 . ?
C54A C64A 1.389(2) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
Si4 C13B 1.8407(17) . ?
Si4B C14B 1.8430(15) . ?
Si4B O4BB 1.677(7) . ?
Si4B O4BD 1.626(10) . ?
C13B C23B 1.400(2) . ?
C13B C63B 1.398(2) . ?
C14B C24B 1.399(2) . ?
C14B C64B 1.394(2) . ?
C23B H23B 0.9500 . ?
C23B C33B 1.386(2) . ?
C24B H24B 0.9500 . ?
C24B C34B 1.390(2) . ?
C33B H33B 0.9500 . ?
C33B C43B 1.385(3) . ?
C34B H34B 0.9500 . ?
C34B C44B 1.385(3) . ?
C43B H43B 0.9500 . ?
C43B C53B 1.378(3) . ?
C44B H44B 0.9500 . ?
C44B C54B 1.380(3) . ?
C53B H53B 0.9500 . ?
C53B C63B 1.394(3) . ?
C54B H54B 0.9500 . ?
C54B C64B 1.393(2) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
Si1B C11B 1.8451(16) . ?
Si1B O1BB 1.61(9) . ?
Si1B O1BC 1.607(15) . ?
Si2B C12B 1.8423(17) . ?
C11B C21B 1.401(2) . ?
C11B C61B 1.396(2) . ?
C12B C22B 1.393(3) . ?
C12B C62B 1.394(2) . ?
C21B H21B 0.9500 . ?
C21B C31B 1.387(2) . ?
C22B H22B 0.9500 . ?
C22B C32B 1.393(3) . ?
C31B H31B 0.9500 . ?
C31B C41B 1.382(2) . ?
C32B H32B 0.9500 . ?
C32B C42B 1.372(4) . ?
C41B H41B 0.9500 . ?
C41B C51B 1.385(2) . ?
C42B H42B 0.9500 . ?
C42B C52B 1.375(3) . ?
C51B H51B 0.9500 . ?
C51B C61B 1.385(2) . ?
C52B H52B 0.9500 . ?
C52B C62B 1.393(3) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C1T C2T 1.507(3) . ?
C2T C3T 1.390(3) . ?
C2T C7T 1.392(3) . ?
C3T H3T 0.9500 . ?
C3T C4T 1.381(3) . ?
C4T H4T 0.9500 . ?
C4T C5T 1.392(3) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.378(3) . ?
C6T H6T 0.9500 . ?
C6T C7T 1.379(3) . ?
C7T H7T 0.9500 . ?

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
C0BD SiBD HBD 107.4 . . ?
O1BD SiBD HBD 107.4 . . ?
O1BD SiBD C0BD 104.6(9) . . ?
O4BD SiBD HBD 107.4 . . ?
O4BD SiBD C0BD 108.6(6) . . ?
O4BD SiBD O1BD 120.7(7) . . ?
C0BB SiBB HBB 109.3 . . ?
O1BB SiBB HBB 109.3 . . ?
O1BB SiBB C0BB 118(4) . . ?
O1BB SiBB O4BB 97(2) . . ?
O4BB SiBB HBB 109.3 . . ?
O4BB SiBB C0BB 113.1(3) . . ?
SiBB C0BB H0BA 109.5 . . ?
SiBB C0BB H0BB 109.5 . . ?
SiBB C0BB H0BC 109.5 . . ?
H0BA C0BB H0BB 109.5 . . ?
H0BA C0BB H0BC 109.5 . . ?
H0BB C0BB H0BC 109.5 . . ?
SiBD C0BD H0BD 109.5 . . ?
SiBD C0BD H0BE 109.5 . . ?
SiBD C0BD H0BF 109.5 . . ?
H0BD C0BD H0BE 109.5 . . ?
H0BD C0BD H0BF 109.5 . . ?
H0BE C0BD H0BF 109.5 . . ?
Si2B O2B Si4 172.87(9) . . ?
Si4 O3B Si4B 148.20(9) . . ?
Si4B O4BC SiBC 167.4(9) . . ?
Si1B O6B Si4 148.20(9) 2_666 . ?
Si4B O7B Si2B 150.84(9) . 2_666 ?
SiBD O1BD Si1B 137.0(13) . . ?
Si2B O5B Si1B 156.61(10) . . ?
O4BC SiBC HBC 117.9 . . ?
O4BC SiBC C0BC 90.6(6) . . ?
O4BC SiBC O1BC 110.2(8) . . ?
C0BC SiBC HBC 117.9 . . ?
O1BC SiBC HBC 117.9 . . ?
O1BC SiBC C0BC 97.5(10) . . ?
SiBC C0BC H0BG 109.5 . . ?
SiBC C0BC H0BH 109.5 . . ?
SiBC C0BC H0BI 109.5 . . ?
H0BG C0BC H0BH 109.5 . . ?
H0BG C0BC H0BI 109.5 . . ?
H0BH C0BC H0BI 109.5 . . ?
C0AB SiAB HAB 128(4) . . ?
C0AA SiAB HAB 12(5) . . ?
C0AA SiAB C0AB 116.3(8) . . ?
O1A' SiAB HAB 113(4) . . ?
O1A' SiAB C0AB 89.2(6) . . ?
O1A' SiAB C0AA 117.3(10) . . ?
O1A' SiAB O7A' 111.0(9) . . ?
O7A' SiAB HAB 110(4) . . ?
O7A' SiAB C0AB 103.9(6) . . ?
O7A' SiAB C0AA 115.6(7) . . ?
C0AB SiAA HAA 11.4 . . ?
C0AB SiAA C0AA 119.4(5) . . ?
C0AA SiAA HAA 112.0 . . ?
O1A' SiAA HAA 112.0 . . ?
O1A' SiAA C0AB 100.8(5) . . ?
O1A' SiAA C0AA 106.9(6) . . ?
O1A' SiAA O7A' 110.4(5) . . ?
O7A' SiAA HAA 112.0 . . ?
O7A' SiAA C0AB 115.8(4) . . ?
O7A' SiAA C0AA 103.2(4) . . ?
C0AC SiAC HAC 112.3 . . ?
O7A' SiAC HAC 112.3 . . ?
O7A' SiAC C0AC 106.0(10) . . ?
O7A' SiAC O1A 110.0(5) . . ?
O1A SiAC HAC 112.3 . . ?
O1A SiAC C0AC 103.3(12) . . ?
SiAB C0AB H0AA 109.5 . . ?
SiAB C0AB H0AB 109.5 . . ?
SiAB C0AB H0AC 109.5 . . ?
SiAA C0AB SiAB 3.1(5) . . ?
SiAA C0AB H0AA 106.4 . . ?
SiAA C0AB H0AB 111.1 . . ?
SiAA C0AB H0AC 110.8 . . ?
H0AA C0AB H0AB 109.5 . . ?
H0AA C0AB H0AC 109.5 . . ?
H0AB C0AB H0AC 109.5 . . ?
SiAC C0AC H0AD 109.5 . . ?
SiAC C0AC H0AE 109.5 . . ?
SiAC C0AC H0AF 109.5 . . ?
H0AD C0AC H0AE 109.5 . . ?
H0AD C0AC H0AF 109.5 . . ?
H0AE C0AC H0AF 109.5 . . ?
SiAB C0AA SiAA 6.2(5) . . ?
SiAB C0AA H0AG 103.3 . . ?
SiAB C0AA H0AH 111.9 . . ?
SiAB C0AA H0AI 113.1 . . ?
SiAA C0AA H0AG 109.5 . . ?
SiAA C0AA H0AH 109.5 . . ?
SiAA C0AA H0AI 109.5 . . ?
H0AG C0AA H0AH 109.5 . . ?
H0AG C0AA H0AI 109.5 . . ?
H0AH C0AA H0AI 109.5 . . ?
O1A' Si1A C11A 106.6(5) . . ?
O2A' Si1A O1A' 115.8(4) . . ?
O2A' Si1A O3A' 108.21(6) . . ?
O2A' Si1A C11A 109.86(7) . . ?
O3A' Si1A O1A' 104.6(4) . . ?
O3A' Si1A C11A 111.68(6) . . ?
O1A Si1A O2A' 105.7(4) . . ?
O1A Si1A O3A' 114.0(4) . . ?
O1A Si1A C11A 107.2(5) . . ?
SiAB O1A' Si1A 152.5(11) . . ?
SiAA O1A' SiAB 10.7(5) . . ?
SiAA O1A' Si1A 150.9(10) . . ?
O3A' Si2A O4A' 110.21(6) 2_665 . ?
O3A' Si2A O6A' 108.92(6) 2_665 . ?
O3A' Si2A C12A 109.23(7) 2_665 . ?
O4A' Si2A O6A' 108.16(6) . . ?
O4A' Si2A C12A 110.74(7) . . ?
O6A' Si2A C12A 109.55(7) . . ?
Si3A O2A' Si1A 157.07(8) . . ?
O2A' Si3A O5A' 108.75(6) . . ?
O2A' Si3A C13A 108.15(7) . . ?
O4A' Si3A O2A' 110.08(6) . . ?
O4A' Si3A O5A' 109.06(6) . . ?
O4A' Si3A C13A 110.14(7) . . ?
O5A' Si3A C13A 110.65(7) . . ?
Si2A O3A' Si1A 145.30(8) 2_665 . ?
O5A' Si4A O6A' 110.12(6) 2_665 . ?
O5A' Si4A C14A 111.63(7) 2_665 . ?
O6A' Si4A C14A 108.90(7) . . ?
O7A' Si4A O5A' 108.47(6) . 2_665 ?
O7A' Si4A O6A' 108.82(7) . . ?
O7A' Si4A C14A 108.84(7) . . ?
Si3A O4A' Si2A 155.39(7) . . ?
Si3A O5A' Si4A 147.08(8) . 2_665 ?
Si4A O6A' Si2A 145.02(7) . . ?
SiAB O7A' SiAA 10.5(5) . . ?
SiAB O7A' Si4A 155.4(3) . . ?
SiAC O7A' Si4A 161.15(13) . . ?
Si4A O7A' SiAA 145.0(2) . . ?
C21A C11A Si1A 121.68(11) . . ?
C21A C11A C61A 117.77(14) . . ?
C61A C11A Si1A 120.54(11) . . ?
C22A C12A Si2A 120.96(12) . . ?
C62A C12A Si2A 121.12(12) . . ?
C62A C12A C22A 117.83(15) . . ?
C23A C13A Si3A 122.99(12) . . ?
C23A C13A C63A 117.52(15) . . ?
C63A C13A Si3A 119.49(12) . . ?
C24A C14A Si4A 120.13(12) . . ?
C24A C14A C64A 118.10(14) . . ?
C64A C14A Si4A 121.42(11) . . ?
C11A C21A H21A 119.5 . . ?
C31A C21A C11A 120.96(15) . . ?
C31A C21A H21A 119.5 . . ?
C12A C22A H22A 119.4 . . ?
C32A C22A C12A 121.20(16) . . ?
C32A C22A H22A 119.4 . . ?
C13A C23A H23A 119.5 . . ?
C13A C23A C33A 121.04(16) . . ?
C33A C23A H23A 119.5 . . ?
C14A C24A H24A 119.5 . . ?
C34A C24A C14A 121.06(15) . . ?
C34A C24A H24A 119.5 . . ?
C21A C31A H31A 119.9 . . ?
C41A C31A C21A 120.28(15) . . ?
C41A C31A H31A 119.9 . . ?
C22A C32A H32A 120.0 . . ?
C42A C32A C22A 119.97(17) . . ?
C42A C32A H32A 120.0 . . ?
C23A C33A H33A 119.8 . . ?
C43A C33A C23A 120.35(17) . . ?
C43A C33A H33A 119.8 . . ?
C24A C34A H34A 120.1 . . ?
C44A C34A C24A 119.85(16) . . ?
C44A C34A H34A 120.1 . . ?
C31A C41A H41A 120.2 . . ?
C31A C41A C51A 119.70(15) . . ?
C51A C41A H41A 120.2 . . ?
C32A C42A H42A 120.1 . . ?
C52A C42A C32A 119.81(16) . . ?
C52A C42A H42A 120.1 . . ?
C33A C43A H43A 120.2 . . ?
C33A C43A C53A 119.64(16) . . ?
C53A C43A H43A 120.2 . . ?
C34A C44A H44A 119.9 . . ?
C34A C44A C54A 120.14(15) . . ?
C54A C44A H44A 119.9 . . ?
C41A C51A H51A 119.9 . . ?
C41A C51A C61A 120.13(15) . . ?
C61A C51A H51A 119.9 . . ?
C42A C52A H52A 119.9 . . ?
C42A C52A C62A 120.24(17) . . ?
C62A C52A H52A 119.9 . . ?
C43A C53A H53A 119.9 . . ?
C43A C53A C63A 120.15(16) . . ?
C63A C53A H53A 119.9 . . ?
C44A C54A H54A 120.0 . . ?
C44A C54A C64A 119.93(15) . . ?
C64A C54A H54A 120.0 . . ?
C11A C61A H61A 119.4 . . ?
C51A C61A C11A 121.14(15) . . ?
C51A C61A H61A 119.4 . . ?
C12A C62A H62A 119.5 . . ?
C52A C62A C12A 120.95(16) . . ?
C52A C62A H62A 119.5 . . ?
C13A C63A H63A 119.4 . . ?
C53A C63A C13A 121.29(16) . . ?
C53A C63A H63A 119.4 . . ?
C14A C64A H64A 119.5 . . ?
C54A C64A C14A 120.91(15) . . ?
C54A C64A H64A 119.5 . . ?
O2B Si4 O3B 109.46(7) . . ?
O2B Si4 O6B 108.21(7) . . ?
O2B Si4 C13B 111.22(7) . . ?
O3B Si4 O6B 109.50(8) . . ?
O3B Si4 C13B 107.61(7) . . ?
O6B Si4 C13B 110.83(7) . . ?
O3B Si4B C14B 109.41(7) . . ?
O3B Si4B O4BD 127.3(3) . . ?
O4BC Si4B C14B 112.3(5) . . ?
O7B Si4B O3B 109.01(8) . . ?
O7B Si4B C14B 109.53(8) . . ?
O7B Si4B O4BD 92.3(4) . . ?
O4BB Si4B C14B 110.5(3) . . ?
O4BD Si4B C14B 107.4(4) . . ?
C23B C13B Si4 119.04(13) . . ?
C63B C13B Si4 122.89(13) . . ?
C63B C13B C23B 118.07(15) . . ?
C24B C14B Si4B 120.58(12) . . ?
C64B C14B Si4B 121.69(12) . . ?
C64B C14B C24B 117.73(14) . . ?
C13B C23B H23B 119.3 . . ?
C33B C23B C13B 121.36(17) . . ?
C33B C23B H23B 119.3 . . ?
C14B C24B H24B 119.5 . . ?
C34B C24B C14B 121.04(16) . . ?
C34B C24B H24B 119.5 . . ?
C23B C33B H33B 120.2 . . ?
C43B C33B C23B 119.59(18) . . ?
C43B C33B H33B 120.2 . . ?
C24B C34B H34B 119.9 . . ?
C44B C34B C24B 120.17(16) . . ?
C44B C34B H34B 119.9 . . ?
C33B C43B H43B 119.9 . . ?
C53B C43B C33B 120.14(18) . . ?
C53B C43B H43B 119.9 . . ?
C34B C44B H44B 120.1 . . ?
C54B C44B C34B 119.71(15) . . ?
C54B C44B H44B 120.1 . . ?
C43B C53B H53B 119.8 . . ?
C43B C53B C63B 120.46(18) . . ?
C63B C53B H53B 119.8 . . ?
C44B C54B H54B 119.9 . . ?
C44B C54B C64B 120.13(16) . . ?
C64B C54B H54B 119.9 . . ?
C13B C63B H63B 119.8 . . ?
C53B C63B C13B 120.37(17) . . ?
C53B C63B H63B 119.8 . . ?
C14B C64B H64B 119.4 . . ?
C54B C64B C14B 121.21(15) . . ?
C54B C64B H64B 119.4 . . ?
O6B Si1B O1BD 103.7(10) 2_666 . ?
O6B Si1B C11B 110.08(7) 2_666 . ?
O6B Si1B O1BB 109(4) 2_666 . ?
O1BD Si1B C11B 108.7(5) . . ?
O5B Si1B O6B 109.93(8) . 2_666 ?
O5B Si1B O1BD 114.2(9) . . ?
O5B Si1B C11B 109.97(7) . . ?
O1BB Si1B C11B 120(2) . . ?
O1BC Si1B C11B 108.3(5) . . ?
O2B Si2B O7B 107.93(8) . 2_666 ?
O2B Si2B O5B 109.51(7) . . ?
O2B Si2B C12B 111.29(7) . . ?
O7B Si2B C12B 108.39(8) 2_666 . ?
O5B Si2B O7B 109.65(8) . 2_666 ?
O5B Si2B C12B 110.03(8) . . ?
C21B C11B Si1B 121.14(12) . . ?
C61B C11B Si1B 121.22(11) . . ?
C61B C11B C21B 117.63(14) . . ?
C22B C12B Si2B 121.47(14) . . ?
C22B C12B C62B 117.87(16) . . ?
C62B C12B Si2B 120.55(14) . . ?
C11B C21B H21B 119.5 . . ?
C31B C21B C11B 121.08(15) . . ?
C31B C21B H21B 119.5 . . ?
C12B C22B H22B 119.4 . . ?
C32B C22B C12B 121.13(19) . . ?
C32B C22B H22B 119.4 . . ?
C21B C31B H31B 120.0 . . ?
C41B C31B C21B 120.08(15) . . ?
C41B C31B H31B 120.0 . . ?
C22B C32B H32B 120.1 . . ?
C42B C32B C22B 119.9(2) . . ?
C42B C32B H32B 120.1 . . ?
C31B C41B H41B 120.0 . . ?
C31B C41B C51B 119.91(15) . . ?
C51B C41B H41B 120.0 . . ?
C32B C42B H42B 119.9 . . ?
C32B C42B C52B 120.21(19) . . ?
C52B C42B H42B 119.9 . . ?
C41B C51B H51B 120.1 . . ?
C61B C51B C41B 119.90(15) . . ?
C61B C51B H51B 120.1 . . ?
C42B C52B H52B 119.9 . . ?
C42B C52B C62B 120.2(2) . . ?
C62B C52B H52B 119.9 . . ?
C11B C61B H61B 119.3 . . ?
C51B C61B C11B 121.40(15) . . ?
C51B C61B H61B 119.3 . . ?
C12B C62B H62B 119.6 . . ?
C52B C62B C12B 120.75(19) . . ?
C52B C62B H62B 119.6 . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
C3T C2T C1T 120.91(18) . . ?
C3T C2T C7T 118.46(17) . . ?
C7T C2T C1T 120.62(19) . . ?
C2T C3T H3T 119.5 . . ?
C4T C3T C2T 120.93(17) . . ?
C4T C3T H3T 119.5 . . ?
C3T C4T H4T 120.1 . . ?
C3T C4T C5T 119.75(19) . . ?
C5T C4T H4T 120.1 . . ?
C4T C5T H5T 120.1 . . ?
C6T C5T C4T 119.72(18) . . ?
C6T C5T H5T 120.1 . . ?
C5T C6T H6T 119.9 . . ?
C5T C6T C7T 120.28(18) . . ?
C7T C6T H6T 119.9 . . ?
C2T C7T H7T 119.6 . . ?
C6T C7T C2T 120.84(19) . . ?
C6T C7T H7T 119.6 . . ?
SiBB O1BB Si1B 171(5) . . ?
Si1A O1A SiAC 144.0(9) . . ?
Si1B O1BC SiBC 140.5(10) . . ?
SiBB O4BB Si4B 156.2(4) . . ?
SiBD O4BD Si4B 173.8(6) . . ?

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
SiBD O1BD Si1B O6B -36(2) . . . 2_666 ?
SiBD O1BD Si1B O5B 84(3) . . . . ?
SiBD O1BD Si1B C11B -153(2) . . . . ?
C0BB SiBB O4BB Si4B -26.9(13) . . . . ?
C0BD SiBD O1BD Si1B -161(2) . . . . ?
O2B Si4 C13B C23B -84.72(14) . . . . ?
O2B Si4 C13B C63B 94.91(15) . . . . ?
O2B Si2B C12B C22B 147.32(15) . . . . ?
O2B Si2B C12B C62B -36.45(17) . . . . ?
O3B Si4 C13B C23B 35.16(16) . . . . ?
O3B Si4 C13B C63B -145.21(15) . . . . ?
O3B Si4B C14B C24B -69.34(15) . . . . ?
O3B Si4B C14B C64B 109.71(14) . . . . ?
O4BC SiBC O1BC Si1B -35(3) . . . . ?
O4BC Si4B C14B C24B 54.1(4) . . . . ?
O4BC Si4B C14B C64B -126.9(4) . . . . ?
O6B Si4 C13B C23B 154.86(13) . . . . ?
O6B Si4 C13B C63B -25.51(17) . . . . ?
O6B Si1B C11B C21B 21.35(15) 2_666 . . . ?
O6B Si1B C11B C61B -159.03(13) 2_666 . . . ?
O6B Si1B O1BC SiBC -33(3) 2_666 . . . ?
O7B Si4B C14B C24B 171.22(13) . . . . ?
O7B Si4B C14B C64B -9.73(16) . . . . ?
O7B Si2B C12B C22B -94.13(17) 2_666 . . . ?
O7B Si2B C12B C62B 82.09(17) 2_666 . . . ?
O1BD Si1B C11B C21B 134.4(11) . . . . ?
O1BD Si1B C11B C61B -46.0(11) . . . . ?
O5B Si1B C11B C21B -99.91(14) . . . . ?
O5B Si1B C11B C61B 79.70(14) . . . . ?
O5B Si2B C12B C22B 25.76(18) . . . . ?
O5B Si2B C12B C62B -158.02(15) . . . . ?
SiBC O4BC Si4B C14B 44(4) . . . . ?
C0BC SiBC O1BC Si1B -129(2) . . . . ?
C0AB SiAB C0AA SiAA 1(5) . . . . ?
C0AB SiAB O1A' SiAA -17(3) . . . . ?
C0AB SiAB O1A' Si1A -108.4(16) . . . . ?
C0AB SiAB O7A' SiAA 15(3) . . . . ?
C0AB SiAB O7A' Si4A 20.3(13) . . . . ?
C0AB SiAA O1A' SiAB 160(4) . . . . ?
C0AB SiAA O1A' Si1A -91.6(13) . . . . ?
C0AB SiAA O7A' SiAB -162(4) . . . . ?
C0AB SiAA O7A' Si4A 22.4(7) . . . . ?
C0AC SiAC O7A' Si4A 179.8(10) . . . . ?
C0AC SiAC O1A Si1A -174.5(14) . . . . ?
C0AA SiAB O1A' SiAA -136(4) . . . . ?
C0AA SiAB O1A' Si1A 132.1(16) . . . . ?
C0AA SiAB O7A' SiAA 143(4) . . . . ?
C0AA SiAB O7A' Si4A 148.9(6) . . . . ?
C0AA SiAA C0AB SiAB 1(11) . . . . ?
C0AA SiAA O1A' SiAB 35(4) . . . . ?
C0AA SiAA O1A' Si1A 142.9(12) . . . . ?
C0AA SiAA O7A' SiAB -29(3) . . . . ?
C0AA SiAA O7A' Si4A 154.7(4) . . . . ?
Si1A O2A' Si3A O4A' -47.3(2) . . . . ?
Si1A O2A' Si3A O5A' 72.1(2) . . . . ?
Si1A O2A' Si3A C13A -167.7(2) . . . . ?
Si1A C11A C21A C31A -178.20(12) . . . . ?
Si1A C11A C61A C51A 177.97(12) . . . . ?
O1A' SiAB C0AA SiAA 104(6) . . . . ?
O1A' SiAB O7A' SiAA -80(3) . . . . ?
O1A' SiAB O7A' Si4A -74.2(12) . . . . ?
O1A' SiAA C0AB SiAB -115(11) . . . . ?
O1A' SiAA O7A' SiAB 84(3) . . . . ?
O1A' SiAA O7A' Si4A -91.3(6) . . . . ?
O1A' Si1A O2A' Si3A 78.4(6) . . . . ?
O1A' Si1A O3A' Si2A -146.6(5) . . . 2_665 ?
O1A' Si1A C11A C21A 174.5(3) . . . . ?
O1A' Si1A C11A C61A -4.4(3) . . . . ?
Si2A C12A C22A C32A 176.08(13) . . . . ?
Si2A C12A C62A C52A -176.55(15) . . . . ?
O2A' Si1A O1A' SiAB -47.1(18) . . . . ?
O2A' Si1A O1A' SiAA -69.6(13) . . . . ?
O2A' Si1A O3A' Si2A -22.56(14) . . . 2_665 ?
O2A' Si1A C11A C21A 48.27(14) . . . . ?
O2A' Si1A C11A C61A -130.66(12) . . . . ?
O2A' Si1A O1A SiAC -30.4(13) . . . . ?
O2A' Si3A O4A' Si2A 127.40(17) . . . . ?
O2A' Si3A O5A' Si4A -3.62(16) . . . 2_665 ?
O2A' Si3A C13A C23A 132.25(15) . . . . ?
O2A' Si3A C13A C63A -46.71(15) . . . . ?
Si3A C13A C23A C33A -177.94(17) . . . . ?
Si3A C13A C63A C53A 178.64(15) . . . . ?
O3A' Si1A O1A' SiAB 71.9(16) . . . . ?
O3A' Si1A O1A' SiAA 49.4(13) . . . . ?
O3A' Si1A O2A' Si3A -38.6(2) . . . . ?
O3A' Si1A C11A C21A -71.80(14) . . . . ?
O3A' Si1A C11A C61A 109.27(13) . . . . ?
O3A' Si1A O1A SiAC 88.3(11) . . . . ?
O3A' Si2A O4A' Si3A -6.7(2) 2_665 . . . ?
O3A' Si2A O6A' Si4A -88.60(14) 2_665 . . . ?
O3A' Si2A C12A C22A 169.47(12) 2_665 . . . ?
O3A' Si2A C12A C62A -14.03(15) 2_665 . . . ?
Si4A C14A C24A C34A 172.60(13) . . . . ?
Si4A C14A C64A C54A -172.11(12) . . . . ?
O4A' Si2A O6A' Si4A 31.19(15) . . . . ?
O4A' Si2A C12A C22A 47.92(15) . . . . ?
O4A' Si2A C12A C62A -135.59(13) . . . . ?
O4A' Si3A O5A' Si4A 116.43(14) . . . 2_665 ?
O4A' Si3A C13A C23A 11.92(17) . . . . ?
O4A' Si3A C13A C63A -167.04(13) . . . . ?
O5A' Si3A O4A' Si2A 8.2(2) . . . . ?
O5A' Si3A C13A C23A -108.74(16) . . . . ?
O5A' Si3A C13A C63A 72.30(15) . . . . ?
O5A' Si4A O6A' Si2A 52.33(15) 2_665 . . . ?
O5A' Si4A O7A' SiAB 26.1(10) 2_665 . . . ?
O5A' Si4A O7A' SiAA 28.0(4) 2_665 . . . ?
O5A' Si4A O7A' SiAC -81.4(4) 2_665 . . . ?
O5A' Si4A C14A C24A 144.62(12) 2_665 . . . ?
O5A' Si4A C14A C64A -42.29(14) 2_665 . . . ?
O6A' Si2A O4A' Si3A -125.69(18) . . . . ?
O6A' Si2A C12A C22A -71.30(14) . . . . ?
O6A' Si2A C12A C62A 105.19(14) . . . . ?
O6A' Si4A O7A' SiAB 146.0(10) . . . . ?
O6A' Si4A O7A' SiAA 147.8(4) . . . . ?
O6A' Si4A O7A' SiAC 38.4(4) . . . . ?
O6A' Si4A C14A C24A 22.82(14) . . . . ?
O6A' Si4A C14A C64A -164.09(12) . . . . ?
O7A' SiAB C0AA SiAA -122(6) . . . . ?
O7A' SiAB O1A' SiAA 88(4) . . . . ?
O7A' SiAB O1A' Si1A -4(2) . . . . ?
O7A' SiAA C0AB SiAB 126(11) . . . . ?
O7A' SiAA O1A' SiAB -77(4) . . . . ?
O7A' SiAA O1A' Si1A 31.3(14) . . . . ?
O7A' SiAC O1A Si1A -61.6(12) . . . . ?
O7A' Si4A O6A' Si2A -66.45(14) . . . . ?
O7A' Si4A C14A C24A -95.68(13) . . . . ?
O7A' Si4A C14A C64A 77.41(13) . . . . ?
C11A Si1A O1A' SiAB -169.6(15) . . . . ?
C11A Si1A O1A' SiAA 167.9(12) . . . . ?
C11A Si1A O2A' Si3A -160.7(2) . . . . ?
C11A Si1A O3A' Si2A 98.48(13) . . . 2_665 ?
C11A Si1A O1A SiAC -147.6(11) . . . . ?
C11A C21A C31A C41A 0.5(3) . . . . ?
C12A Si2A O4A' Si3A 114.26(18) . . . . ?
C12A Si2A O6A' Si4A 151.98(13) . . . . ?
C12A C22A C32A C42A 0.5(3) . . . . ?
C13A Si3A O4A' Si2A -113.44(18) . . . . ?
C13A Si3A O5A' Si4A -122.27(14) . . . 2_665 ?
C13A C23A C33A C43A -1.2(3) . . . . ?
C14A Si4A O6A' Si2A 175.04(12) . . . . ?
C14A Si4A O7A' SiAB -95.5(10) . . . . ?
C14A Si4A O7A' SiAA -93.7(4) . . . . ?
C14A Si4A O7A' SiAC 157.0(4) . . . . ?
C14A C24A C34A C44A -0.4(3) . . . . ?
C21A C11A C61A C51A -1.0(2) . . . . ?
C21A C31A C41A C51A -1.5(3) . . . . ?
C22A C12A C62A C52A 0.1(3) . . . . ?
C22A C32A C42A C52A 0.0(3) . . . . ?
C23A C13A C63A C53A -0.4(3) . . . . ?
C23A C33A C43A C53A 0.6(3) . . . . ?
C24A C14A C64A C54A 1.1(2) . . . . ?
C24A C34A C44A C54A 1.1(3) . . . . ?
C31A C41A C51A C61A 1.3(2) . . . . ?
C32A C42A C52A C62A -0.4(3) . . . . ?
C33A C43A C53A C63A 0.0(3) . . . . ?
C34A C44A C54A C64A -0.7(3) . . . . ?
C41A C51A C61A C11A 0.0(2) . . . . ?
C42A C52A C62A C12A 0.4(3) . . . . ?
C43A C53A C63A C13A -0.2(3) . . . . ?
C44A C54A C64A C14A -0.4(2) . . . . ?
C61A C11A C21A C31A 0.8(2) . . . . ?
C62A C12A C22A C32A -0.5(2) . . . . ?
C63A C13A C23A C33A 1.0(3) . . . . ?
C64A C14A C24A C34A -0.7(2) . . . . ?
Si4 O3B Si4B O7B -51.0(2) . . . . ?
Si4 O3B Si4B C14B -170.77(19) . . . . ?
Si4 O3B Si4B O4BD 57.4(6) . . . . ?
Si4 C13B C23B C33B 179.75(15) . . . . ?
Si4 C13B C63B C53B -179.58(16) . . . . ?
Si4B O3B Si4 O2B -37.8(2) . . . . ?
Si4B O3B Si4 O6B 80.7(2) . . . . ?
Si4B O3B Si4 C13B -158.80(19) . . . . ?
Si4B O4BC SiBC C0BC -117(4) . . . . ?
Si4B O4BC SiBC O1BC 145(4) . . . . ?
Si4B C14B C24B C34B 178.91(14) . . . . ?
Si4B C14B C64B C54B -179.81(13) . . . . ?
C13B C23B C33B C43B -0.1(3) . . . . ?
C14B Si4B O4BB SiBB 76.6(12) . . . . ?
C14B C24B C34B C44B 1.1(3) . . . . ?
C23B C13B C63B C53B 0.1(3) . . . . ?
C23B C33B C43B C53B -0.1(4) . . . . ?
C24B C14B C64B C54B -0.7(2) . . . . ?
C24B C34B C44B C54B -1.1(3) . . . . ?
C33B C43B C53B C63B 0.3(4) . . . . ?
C34B C44B C54B C64B 0.2(3) . . . . ?
C43B C53B C63B C13B -0.3(3) . . . . ?
C44B C54B C64B C14B 0.7(3) . . . . ?
C63B C13B C23B C33B 0.1(3) . . . . ?
C64B C14B C24B C34B -0.2(2) . . . . ?
Si1B O6B Si4 O2B 93.69(17) 2_666 . . . ?
Si1B O6B Si4 O3B -25.55(18) 2_666 . . . ?
Si1B O6B Si4 C13B -144.12(16) 2_666 . . . ?
Si1B O5B Si2B O2B 70.7(3) . . . . ?
Si1B O5B Si2B O7B -47.6(3) . . . 2_666 ?
Si1B O5B Si2B C12B -166.7(2) . . . . ?
Si1B C11B C21B C31B 179.51(13) . . . . ?
Si1B C11B C61B C51B -179.53(13) . . . . ?
Si2B O7B Si4B O3B 19.4(3) 2_666 . . . ?
Si2B O7B Si4B C14B 139.1(2) 2_666 . . . ?
Si2B O7B Si4B O4BD -111.5(4) 2_666 . . . ?
Si2B O5B Si1B O6B 6.2(3) . . . 2_666 ?
Si2B O5B Si1B O1BD -110.0(9) . . . . ?
Si2B O5B Si1B C11B 127.5(2) . . . . ?
Si2B C12B C22B C32B 176.41(18) . . . . ?
Si2B C12B C62B C52B -175.90(16) . . . . ?
C11B Si1B O1BC SiBC -155(2) . . . . ?
C11B C21B C31B C41B 0.1(3) . . . . ?
C12B C22B C32B C42B -0.8(4) . . . . ?
C21B C11B C61B C51B 0.1(2) . . . . ?
C21B C31B C41B C51B 0.0(3) . . . . ?
C22B C12B C62B C52B 0.5(3) . . . . ?
C22B C32B C42B C52B 1.0(4) . . . . ?
C31B C41B C51B C61B 0.0(3) . . . . ?
C32B C42B C52B C62B -0.4(4) . . . . ?
C41B C51B C61B C11B 0.0(3) . . . . ?
C42B C52B C62B C12B -0.3(3) . . . . ?
C61B C11B C21B C31B -0.1(2) . . . . ?
C62B C12B C22B C32B 0.1(3) . . . . ?
C1T C2T C3T C4T -179.07(18) . . . . ?
C1T C2T C7T C6T -179.86(18) . . . . ?
C2T C3T C4T C5T -1.0(3) . . . . ?
C3T C2T C7T C6T 0.6(3) . . . . ?
C3T C4T C5T C6T 0.5(3) . . . . ?
C4T C5T C6T C7T 0.6(3) . . . . ?
C5T C6T C7T C2T -1.1(3) . . . . ?
C7T C2T C3T C4T 0.5(3) . . . . ?
O1BB SiBB O4BB Si4B 98(5) . . . . ?
O1BB Si1B C11B C21B 149(5) . . . . ?
O1BB Si1B C11B C61B -31(5) . . . . ?
O1A SiAC O7A' Si4A 68.7(6) . . . . ?
O1A Si1A O2A' Si3A 83.9(6) . . . . ?
O1A Si1A O3A' Si2A -139.9(5) . . . 2_665 ?
O1A Si1A C11A C21A 162.7(3) . . . . ?
O1A Si1A C11A C61A -16.2(3) . . . . ?
O1BC Si1B C11B C21B 146.4(10) . . . . ?
O1BC Si1B C11B C61B -34.0(10) . . . . ?
O4BB Si4B C14B C24B 36.8(2) . . . . ?
O4BB Si4B C14B C64B -144.1(2) . . . . ?
O4BD SiBD O1BD Si1B -39(3) . . . . ?
O4BD Si4B C14B C24B 72.3(4) . . . . ?
O4BD Si4B C14B C64B -108.7(4) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ddsq_3_cis_300k
_database_code_depnum_ccdc_archive 'CCDC 2158323'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;Institute of Low Temperature and Structure Research, PAN, Wroclaw
Poland
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            'dihydroxyethoxyethyl-DDSQ (cis)(*1/2 MeOH)'
_chemical_name_systematic        
2,2'-(((9,19-dimethyl-1,3,5,7,11,13,15,17-octaphenyl-2,4,6,8,10,12,14,16,18,20,21,22,23,24-tetradecaoxa-1,3,5,7,9,11,13,15,17,19-decasilapentacyclo[11.7.1.13,11.15,17.17,15]tetracosane-9,19-diyl)bis(ethane-2,1-diyl))bis(oxy))bis(ethan-1-ol)
_chemical_formula_moiety         'C58 H65 O20 Si10'
_chemical_formula_sum            'C58.50 H66 O18.50 Si10'
_chemical_formula_weight         1346.01
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.753(4)
_cell_length_b                   20.266(4)
_cell_length_c                   20.202(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.22(2)
_cell_angle_gamma                90
_cell_volume                     7589(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      73.0240
_cell_measurement_theta_min      4.6320
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            'dull yellowish'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         74.522
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3910
_reflns_number_total             7714
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.1158
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3536
_refine_ls_wR_factor_ref         0.3865
_refine_special_details          SQUEEZE
_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, All O(H) groups
2. Restrained distances
 C2A-C1A
 1.5 with sigma of 0.02
 C2A-O1A
 1.4 with sigma of 0.02
 O1A-C3A
 1.4 with sigma of 0.02
 C3A-C4A
 1.5 with sigma of 0.02
 O2A-C4A
 1.4 with sigma of 0.005
 C2B-C1B
 1.5 with sigma of 0.02
 C2B-O1B
 1.4 with sigma of 0.02
 C3B-O1B
 1.4 with sigma of 0.02
 C3B-C4B
 1.5 with sigma of 0.02
 C4B-O2B
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C2A, C1A, O1A, C3A, C4A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1B, C2B, O1B, C3B, C4B, O2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2A \\sim C1A \\sim O1A \\sim C3A \\sim C4A \\sim O2A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1B \\sim C2B \\sim O1B \\sim C3B \\sim C4B \\sim O2B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C4A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4B) \\sim Ueq, Uanis(O2B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C63) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C53) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C64') \\sim Ueq, Uanis(C54') \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24') \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C34') \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: H2AA(0.5) H2AB(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) H0BA(0.5)
 H0BB(0.5) H0BC(0.5) C64'(0.3) H64'(0.3) C54'(0.3) H54'(0.3) H44A(0.3) H44(0.7)
 C34'(0.3) H34'(0.3) C24'(0.3) H24'(0.3) C24(0.7) H24(0.7) C64(0.7) H64(0.7)
 C54(0.7) H54(0.7) C34(0.7) H34(0.7) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5) O2B(0.5)
 H2B(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C4A(0.5)
 H4AA(0.5) H4AB(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C4B(H4BA,
 H4BB), C3B(H3BA,H3BB), C3A(H3AA,H3AB), C4A(H4AA,H4AB)
6.b Aromatic/amide H refined with riding coordinates:
 C61(H61), C51(H51), C41(H41), C31(H31), C21(H21), C63(H63), C53(H53),
 C43(H43), C33(H33), C23(H23), C42(H42), C52(H52), C62(H62), C22(H22), C32(H32),
  C64'(H64'), C54'(H54'), C44(H44A), C44(H44), C34'(H34'), C24'(H24'), C24(H24),
  C64(H64), C54(H54), C34(H34)
6.c Fitted hexagon refined as free rotating group:
 C11(C61,C51,C41,C31,C21), C63(C53,C43,C33,C23,C13), C42(C52,C62,C12,C22,C32),
 C64'(C54',C44,C34',C24',C14)
6.d Tetrahedral OH refined with riding coordinates:
 O2B(H2B), O2A(H2A)
6.e Idealised Me refined as rotating group:
 C0A(H0AA,H0AB,H0AC), C0B(H0BA,H0BB,H0BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si3 Si 0.50553(8) 0.38928(8) 0.66501(7) 0.1008(5) Uani 1 1 d . . . . .
Si4 Si 0.50283(8) 0.42232(8) 0.81446(7) 0.1022(5) Uani 1 1 d . . . . .
Si2 Si 0.34088(8) 0.42256(8) 0.61306(6) 0.1022(5) Uani 1 1 d . . . . .
Si1 Si 0.34000(8) 0.38499(9) 0.76290(7) 0.1082(6) Uani 1 1 d . . . . .
Si0A Si 0.60071(12) 0.500000 0.63269(11) 0.1033(6) Uani 1 2 d S T P . .
Si0B Si 0.24277(14) 0.500000 0.78068(13) 0.1298(9) Uani 1 2 d S T P . .
O4 O 0.4242(2) 0.4082(2) 0.62182(19) 0.1223(12) Uani 1 1 d . . . . .
O1 O 0.4227(2) 0.3989(2) 0.80610(18) 0.1307(14) Uani 1 1 d . . . A 1
O6 O 0.3270(3) 0.500000 0.6097(3) 0.1141(15) Uani 1 2 d S T P . .
O9 O 0.5213(2) 0.3995(2) 0.74683(19) 0.1327(13) Uani 1 1 d . . . . .
O5 O 0.5055(3) 0.500000 0.8189(4) 0.149(2) Uani 1 2 d S T P A .
O10 O 0.3248(2) 0.3938(2) 0.68018(19) 0.1399(15) Uani 1 1 d . . . . .
O8 O 0.5575(2) 0.4358(2) 0.6409(2) 0.1316(13) Uani 1 1 d . . . . .
O7 O 0.2911(2) 0.4358(2) 0.7871(2) 0.1438(15) Uani 1 1 d . . . . .
C11 C 0.3183(3) 0.2991(2) 0.7798(2) 0.1210(18) Uani 1 1 d G . . . .
C61 C 0.2471(3) 0.2776(3) 0.7534(3) 0.186(4) Uani 1 1 d G . . . .
H61 H 0.210892 0.306246 0.727420 0.223 Uiso 1 1 calc R U . . .
C51 C 0.2301(4) 0.2133(4) 0.7657(4) 0.246(6) Uani 1 1 d G . . . .
H51 H 0.182473 0.198892 0.747990 0.295 Uiso 1 1 calc R U . . .
C41 C 0.2842(6) 0.1704(2) 0.8044(4) 0.216(5) Uani 1 1 d G . . . .
H41 H 0.272846 0.127380 0.812679 0.259 Uiso 1 1 calc R U . . .
C31 C 0.3554(5) 0.1919(3) 0.8309(4) 0.251(6) Uani 1 1 d G . . . .
H31 H 0.391638 0.163219 0.856800 0.302 Uiso 1 1 calc R U . . .
C21 C 0.3724(3) 0.2562(3) 0.8185(3) 0.189(4) Uani 1 1 d G . . . .
H21 H 0.420059 0.270572 0.836231 0.227 Uiso 1 1 calc R U . . .
O1A O 0.7588(4) 0.500000 0.8307(4) 0.191(3) Uani 1 2 d DS TU P . .
C63 C 0.5091(3) 0.2527(3) 0.6879(3) 0.192(3) Uani 1 1 d G U . . .
H63 H 0.488884 0.262162 0.722073 0.230 Uiso 1 1 calc R U . . .
C53 C 0.5244(4) 0.1878(3) 0.6758(4) 0.219(4) Uani 1 1 d G U . . .
H53 H 0.514465 0.153830 0.701960 0.262 Uiso 1 1 calc R U . . .
C43 C 0.5547(4) 0.1738(3) 0.6247(5) 0.229(5) Uani 1 1 d G U . . .
H43 H 0.564912 0.130326 0.616589 0.274 Uiso 1 1 calc R U . . .
C33 C 0.5696(4) 0.2246(4) 0.5856(4) 0.269(6) Uani 1 1 d G U . . .
H33 H 0.589780 0.215154 0.551331 0.323 Uiso 1 1 calc R U . . .
C23 C 0.5542(4) 0.2895(4) 0.5976(3) 0.198(4) Uani 1 1 d G U . . .
H23 H 0.564199 0.323486 0.571442 0.238 Uiso 1 1 calc R U . . .
C13 C 0.5240(3) 0.3036(2) 0.6488(3) 0.1217(18) Uani 1 1 d G U . . .
C2A C 0.6873(6) 0.500000 0.7797(6) 0.182(4) Uani 1 2 d DS TU P B .
H2AA H 0.661539 0.538757 0.786228 0.218 Uiso 0.5 1 calc R U P . .
H2AB H 0.661539 0.461243 0.786228 0.218 Uiso 0.5 1 calc R U P . .
C0A C 0.6096(7) 0.500000 0.5451(5) 0.164(4) Uani 1 2 d S T P B 1
H0AA H 0.616947 0.544346 0.532270 0.246 Uiso 0.5 1 calc R U P B 1
H0AB H 0.566476 0.482414 0.511033 0.246 Uiso 0.5 1 calc R U P B 1
H0AC H 0.650115 0.473240 0.546226 0.246 Uiso 0.5 1 calc R U P B 1
C0B C 0.1691(7) 0.500000 0.6897(8) 0.219(6) Uani 1 2 d S T P E .
H0BA H 0.166187 0.542940 0.668848 0.329 Uiso 0.5 1 calc R U P C -1
H0BB H 0.123679 0.489163 0.694360 0.329 Uiso 0.5 1 calc R U P C -1
H0BC H 0.180537 0.467897 0.660235 0.329 Uiso 0.5 1 calc R U P C -1
C42 C 0.1876(4) 0.3227(4) 0.4102(3) 0.238(6) Uani 1 1 d G . . . .
H42 H 0.156644 0.302861 0.369415 0.285 Uiso 1 1 calc R U . . .
C52 C 0.1603(3) 0.3654(5) 0.4486(4) 0.273(7) Uani 1 1 d G . . . .
H52 H 0.111109 0.374166 0.433564 0.328 Uiso 1 1 calc R U . . .
C62 C 0.2066(3) 0.3950(3) 0.5095(3) 0.205(4) Uani 1 1 d G . . . .
H62 H 0.188350 0.423578 0.535221 0.247 Uiso 1 1 calc R U . . .
C12 C 0.2802(3) 0.3819(3) 0.5320(2) 0.1243(19) Uani 1 1 d G . . . .
C22 C 0.3074(3) 0.3392(3) 0.4935(3) 0.185(3) Uani 1 1 d G . . . .
H22 H 0.356664 0.330383 0.508584 0.222 Uiso 1 1 calc R U . . .
C32 C 0.2612(5) 0.3096(4) 0.4326(4) 0.238(5) Uani 1 1 d G . . . .
H32 H 0.279423 0.280969 0.406925 0.285 Uiso 1 1 calc R U . . .
C64' C 0.5878(6) 0.4238(4) 0.9570(4) 0.110(5) Uani 0.3 1 d G U P D 2
H64' H 0.566807 0.464858 0.957429 0.132 Uiso 0.3 1 calc R U P D 2
C54' C 0.6385(7) 0.3992(6) 1.0184(3) 0.147(7) Uani 0.3 1 d G U P D 2
H54' H 0.651562 0.423689 1.059797 0.177 Uiso 0.3 1 calc R U P D 2
C44 C 0.6698(5) 0.3378(6) 1.0178(4) 0.228(4) Uani 1 1 d G U . . .
H44A H 0.703808 0.321335 1.058812 0.273 Uiso 0.3 1 calc R U P D 2
H44 H 0.706504 0.327284 1.059751 0.273 Uiso 0.7 1 calc R U P D 1
C34' C 0.6504(7) 0.3012(5) 0.9559(6) 0.230(14) Uani 0.3 1 d G U P D 2
H34' H 0.671301 0.260150 0.955462 0.276 Uiso 0.3 1 calc R U P D 2
C24' C 0.5996(7) 0.3258(4) 0.8945(5) 0.217(14) Uani 0.3 1 d G U P D 2
H24' H 0.586546 0.301319 0.853094 0.260 Uiso 0.3 1 calc R U P D 2
C14 C 0.5683(3) 0.3872(3) 0.8951(3) 0.1274(19) Uani 1 1 d G U . . .
C24 C 0.6230(7) 0.3545(7) 0.8939(7) 0.171(4) Uani 0.7 1 d . U P D 1
H24 H 0.624941 0.345545 0.849425 0.205 Uiso 0.7 1 calc R U P D 1
C64 C 0.5567(9) 0.3835(8) 0.9578(8) 0.201(5) Uani 0.7 1 d . U P D 1
H64 H 0.511991 0.397317 0.958180 0.241 Uiso 0.7 1 calc R U P D 1
C54 C 0.6071(12) 0.3604(11) 1.0225(11) 0.249(7) Uani 0.7 1 d . U P D 1
H54 H 0.597725 0.360826 1.064545 0.298 Uiso 0.7 1 calc R U P D 1
C34 C 0.6842(10) 0.3290(8) 0.9550(8) 0.212(5) Uani 0.7 1 d . U P D 1
H34 H 0.725927 0.309965 0.951967 0.254 Uiso 0.7 1 calc R U P D 1
C1A C 0.6904(5) 0.500000 0.7054(5) 0.147(3) Uani 1 2 d DS TU P B .
H1AA H 0.717072 0.461400 0.700054 0.176 Uiso 0.5 1 calc R U P . .
H1AB H 0.717073 0.538600 0.700054 0.176 Uiso 0.5 1 calc R U P . .
C1B C 0.2087(9) 0.4798(13) 0.8556(11) 0.223(10) Uani 0.5 1 d D U P E -1
H1BA H 0.249800 0.474811 0.898783 0.268 Uiso 0.5 1 calc R U P E -1
H1BB H 0.180348 0.516756 0.862104 0.268 Uiso 0.5 1 calc R U P E -1
C2B C 0.1633(14) 0.4182(12) 0.8442(13) 0.248(9) Uani 0.5 1 d D U P E -1
H2BA H 0.121649 0.423583 0.801559 0.297 Uiso 0.5 1 calc R U P E -1
H2BB H 0.191261 0.381440 0.836708 0.297 Uiso 0.5 1 calc R U P E -1
O1B O 0.1386(7) 0.4019(7) 0.9008(7) 0.325(5) Uani 1 1 d D U . . .
C4B C 0.0759(15) 0.3432(13) 0.9561(13) 0.243(7) Uani 0.5 1 d D U P . .
H4BA H 0.048655 0.303219 0.955473 0.291 Uiso 0.5 1 calc R U P E .
H4BB H 0.120974 0.341008 0.995607 0.291 Uiso 0.5 1 calc R U P . .
O2B O 0.0365(13) 0.3983(11) 0.9619(12) 0.296(8) Uani 0.5 1 d D U P E .
H2B H -0.005113 0.394795 0.934589 0.444 Uiso 0.5 1 calc R U P . .
C3B C 0.0896(14) 0.3507(12) 0.8894(13) 0.255(8) Uani 0.5 1 d D U P E .
H3BA H 0.109496 0.310373 0.877809 0.306 Uiso 0.5 1 calc R U P . .
H3BB H 0.045341 0.361254 0.851101 0.306 Uiso 0.5 1 calc R U P . .
C3A C 0.7647(12) 0.495(3) 0.9039(7) 0.264(7) Uani 0.5 1 d D U P F -1
H3AA H 0.715978 0.482922 0.900070 0.317 Uiso 0.5 1 calc R U P F -1
H3AB H 0.769300 0.540981 0.918416 0.317 Uiso 0.5 1 calc R U P F -1
O2A O 0.8707(8) 0.4723(8) 0.9538(8) 0.397(8) Uani 1 1 d D U . F -1
H2A H 0.890661 0.437261 0.951826 0.596 Uiso 1 1 calc R U . F -1
C4A C 0.8096(12) 0.4603(14) 0.9717(17) 0.288(8) Uani 0.5 1 d D U P F -1
H4AA H 0.810038 0.482628 1.014325 0.345 Uiso 0.5 1 calc R U P F -1
H4AB H 0.798254 0.413837 0.973019 0.345 Uiso 0.5 1 calc R U P F -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si3 O4 1.588(4) . ?
Si3 O9 1.586(4) . ?
Si3 O8 1.588(4) . ?
Si3 C13 1.828(5) . ?
Si4 O1 1.604(4) . ?
Si4 O9 1.599(4) . ?
Si4 O5 1.5767(17) . ?
Si4 C14 1.838(6) . ?
Si2 O4 1.619(4) . ?
Si2 O6 1.5906(19) . ?
Si2 O10 1.605(4) . ?
Si2 C12 1.856(4) . ?
Si1 O1 1.589(4) . ?
Si1 O10 1.602(4) . ?
Si1 O7 1.600(5) . ?
Si1 C11 1.853(5) . ?
Si0A O8 1.596(4) 6_565 ?
Si0A O8 1.596(4) . ?
Si0A C0A 1.838(9) . ?
Si0A C1A 1.869(10) . ?
Si0B O7 1.593(5) 6_565 ?
Si0B O7 1.593(5) . ?
Si0B C0B 1.909(13) . ?
Si0B C1B 1.903(16) . ?
C11 C61 1.3900 . ?
C11 C21 1.3900 . ?
C61 H61 0.9300 . ?
C61 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C21 1.3900 . ?
C21 H21 0.9300 . ?
O1A C2A 1.431(11) . ?
O1A C3A 1.447(13) . ?
C63 H63 0.9300 . ?
C63 C53 1.3900 . ?
C63 C13 1.3900 . ?
C53 H53 0.9300 . ?
C53 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C13 1.3900 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.523(11) . ?
C0A H0AA 0.9600 . ?
C0A H0AA 0.96(2) 6_565 ?
C0A H0AB 0.96(7) 6_565 ?
C0A H0AB 0.9600 . ?
C0A H0AC 0.9600 . ?
C0A H0AC 0.96(9) 6_565 ?
C0B H0BA 0.9600 . ?
C0B H0BB 0.9600 . ?
C0B H0BC 0.9600 . ?
C42 H42 0.9300 . ?
C42 C52 1.3900 . ?
C42 C32 1.3900 . ?
C52 H52 0.9300 . ?
C52 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C12 1.3900 . ?
C12 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C32 1.3900 . ?
C32 H32 0.9300 . ?
C64' H64' 0.9300 . ?
C64' C54' 1.3900 . ?
C64' C14 1.3900 . ?
C54' H54' 0.9300 . ?
C54' C44 1.3900 . ?
C44 H44A 0.9300 . ?
C44 H44 0.9300 . ?
C44 C34' 1.3900 . ?
C44 C54 1.36(2) . ?
C44 C34 1.404(17) . ?
C34' H34' 0.9300 . ?
C34' C24' 1.3900 . ?
C24' H24' 0.9300 . ?
C24' C14 1.3900 . ?
C14 C24 1.275(13) . ?
C14 C64 1.364(16) . ?
C24 H24 0.9300 . ?
C24 C34 1.491(19) . ?
C64 H64 0.9300 . ?
C64 C54 1.42(2) . ?
C54 H54 0.9300 . ?
C34 H34 0.9300 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.508(17) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B O1B 1.427(15) . ?
O1B C3B 1.384(16) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B O2B 1.388(17) . ?
C4B C3B 1.472(17) . ?
O2B H2B 0.8200 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.523(19) . ?
O2A H2A 0.8200 . ?
O2A C4A 1.397(5) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?

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
O4 Si3 O8 109.1(2) . . ?
O4 Si3 C13 111.0(2) . . ?
O9 Si3 O4 109.7(2) . . ?
O9 Si3 O8 109.1(2) . . ?
O9 Si3 C13 109.4(3) . . ?
O8 Si3 C13 108.6(3) . . ?
O1 Si4 C14 110.2(3) . . ?
O9 Si4 O1 109.4(2) . . ?
O9 Si4 C14 110.3(3) . . ?
O5 Si4 O1 108.3(3) . . ?
O5 Si4 O9 108.9(3) . . ?
O5 Si4 C14 109.7(3) . . ?
O4 Si2 C12 109.8(2) . . ?
O6 Si2 O4 109.6(3) . . ?
O6 Si2 O10 108.2(3) . . ?
O6 Si2 C12 110.6(3) . . ?
O10 Si2 O4 109.5(2) . . ?
O10 Si2 C12 109.2(2) . . ?
O1 Si1 O10 109.9(2) . . ?
O1 Si1 O7 109.5(3) . . ?
O1 Si1 C11 109.0(2) . . ?
O10 Si1 C11 109.0(2) . . ?
O7 Si1 O10 109.4(3) . . ?
O7 Si1 C11 110.2(2) . . ?
O8 Si0A O8 109.2(3) . 6_565 ?
O8 Si0A C0A 109.5(3) . . ?
O8 Si0A C0A 109.5(3) 6_565 . ?
O8 Si0A C1A 108.3(2) 6_565 . ?
O8 Si0A C1A 108.3(2) . . ?
C0A Si0A C1A 112.1(5) . . ?
O7 Si0B O7 109.7(4) 6_565 . ?
O7 Si0B C0B 108.3(3) . . ?
O7 Si0B C0B 108.3(3) 6_565 . ?
O7 Si0B C1B 97.2(8) . . ?
O7 Si0B C1B 118.5(7) 6_565 . ?
C1B Si0B C0B 113.9(8) . . ?
Si3 O4 Si2 154.3(3) . . ?
Si1 O1 Si4 154.1(3) . . ?
Si2 O6 Si2 161.3(4) . 6_565 ?
Si3 O9 Si4 155.2(3) . . ?
Si4 O5 Si4 173.7(5) . 6_565 ?
Si1 O10 Si2 154.3(3) . . ?
Si3 O8 Si0A 160.2(3) . . ?
Si0B O7 Si1 155.3(3) . . ?
C61 C11 Si1 119.4(4) . . ?
C61 C11 C21 120.0 . . ?
C21 C11 Si1 120.6(4) . . ?
C11 C61 H61 120.0 . . ?
C11 C61 C51 120.0 . . ?
C51 C61 H61 120.0 . . ?
C61 C51 H51 120.0 . . ?
C41 C51 C61 120.0 . . ?
C41 C51 H51 120.0 . . ?
C51 C41 H41 120.0 . . ?
C51 C41 C31 120.0 . . ?
C31 C41 H41 120.0 . . ?
C41 C31 H31 120.0 . . ?
C41 C31 C21 120.0 . . ?
C21 C31 H31 120.0 . . ?
C11 C21 H21 120.0 . . ?
C31 C21 C11 120.0 . . ?
C31 C21 H21 120.0 . . ?
C2A O1A C3A 116.6(11) . . ?
C53 C63 H63 120.0 . . ?
C53 C63 C13 120.0 . . ?
C13 C63 H63 120.0 . . ?
C63 C53 H53 120.0 . . ?
C63 C53 C43 120.0 . . ?
C43 C53 H53 120.0 . . ?
C53 C43 H43 120.0 . . ?
C33 C43 C53 120.0 . . ?
C33 C43 H43 120.0 . . ?
C43 C33 H33 120.0 . . ?
C43 C33 C23 120.0 . . ?
C23 C33 H33 120.0 . . ?
C33 C23 H23 120.0 . . ?
C33 C23 C13 120.0 . . ?
C13 C23 H23 120.0 . . ?
C63 C13 Si3 120.5(4) . . ?
C23 C13 Si3 119.5(4) . . ?
C23 C13 C63 120.0 . . ?
O1A C2A H2AA 109.6 . . ?
O1A C2A H2AB 109.6 . . ?
O1A C2A C1A 110.2(9) . . ?
H2AA C2A H2AB 108.1 . . ?
C1A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
Si0A C0A H0AA 109.5(5) . 6_565 ?
Si0A C0A H0AA 109.5 . . ?
Si0A C0A H0AB 109.5(15) . 6_565 ?
Si0A C0A H0AB 109.5 . . ?
Si0A C0A H0AC 109.5(19) . 6_565 ?
Si0A C0A H0AC 109.5 . . ?
H0AA C0A H0AA 138.8 . 6_565 ?
H0AA C0A H0AB 109.5 6_565 6_565 ?
H0AA C0A H0AB 68.8 . 6_565 ?
H0AA C0A H0AB 109.5 . . ?
H0AA C0A H0AC 43.6 . 6_565 ?
H0AA C0A H0AC 109.5 . . ?
H0AA C0A H0AC 109.5 6_565 6_565 ?
H0AB C0A H0AA 68.8 . 6_565 ?
H0AB C0A H0AB 43.6 . 6_565 ?
H0AB C0A H0AC 109.5 . . ?
H0AB C0A H0AC 138.8 . 6_565 ?
H0AB C0A H0AC 109.5 6_565 6_565 ?
H0AC C0A H0AA 43.6 . 6_565 ?
H0AC C0A H0AB 138.8 . 6_565 ?
H0AC C0A H0AC 68.8 . 6_565 ?
Si0B C0B H0BA 109.5 . . ?
Si0B C0B H0BB 109.5 . . ?
Si0B C0B H0BC 109.5 . . ?
H0BA C0B H0BB 109.5 . . ?
H0BA C0B H0BC 109.5 . . ?
H0BB C0B H0BC 109.5 . . ?
C52 C42 H42 120.0 . . ?
C52 C42 C32 120.0 . . ?
C32 C42 H42 120.0 . . ?
C42 C52 H52 120.0 . . ?
C42 C52 C62 120.0 . . ?
C62 C52 H52 120.0 . . ?
C52 C62 H62 120.0 . . ?
C12 C62 C52 120.0 . . ?
C12 C62 H62 120.0 . . ?
C62 C12 Si2 119.2(3) . . ?
C22 C12 Si2 120.8(3) . . ?
C22 C12 C62 120.0 . . ?
C12 C22 H22 120.0 . . ?
C12 C22 C32 120.0 . . ?
C32 C22 H22 120.0 . . ?
C42 C32 H32 120.0 . . ?
C22 C32 C42 120.0 . . ?
C22 C32 H32 120.0 . . ?
C54' C64' H64' 120.0 . . ?
C54' C64' C14 120.0 . . ?
C14 C64' H64' 120.0 . . ?
C64' C54' H54' 120.0 . . ?
C64' C54' C44 120.0 . . ?
C44 C54' H54' 120.0 . . ?
C54' C44 H44A 120.0 . . ?
C34' C44 C54' 120.0 . . ?
C34' C44 H44A 120.0 . . ?
C54 C44 H44 117.2 . . ?
C54 C44 C34 125.6(13) . . ?
C34 C44 H44 117.2 . . ?
C44 C34' H34' 120.0 . . ?
C44 C34' C24' 120.0 . . ?
C24' C34' H34' 120.0 . . ?
C34' C24' H24' 120.0 . . ?
C14 C24' C34' 120.0 . . ?
C14 C24' H24' 120.0 . . ?
C64' C14 Si4 118.8(4) . . ?
C24' C14 Si4 121.2(4) . . ?
C24' C14 C64' 120.0 . . ?
C24 C14 Si4 121.7(7) . . ?
C24 C14 C64 113.9(10) . . ?
C64 C14 Si4 123.5(8) . . ?
C14 C24 H24 116.0 . . ?
C14 C24 C34 127.9(13) . . ?
C34 C24 H24 116.0 . . ?
C14 C64 H64 117.1 . . ?
C14 C64 C54 125.7(17) . . ?
C54 C64 H64 117.1 . . ?
C44 C54 C64 114.4(17) . . ?
C44 C54 H54 122.8 . . ?
C64 C54 H54 122.8 . . ?
C44 C34 C24 110.1(13) . . ?
C44 C34 H34 124.9 . . ?
C24 C34 H34 124.9 . . ?
Si0A C1A H1AA 108.5 . . ?
Si0A C1A H1AB 108.5 . . ?
C2A C1A Si0A 115.2(7) . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
Si0B C1B H1BA 108.7 . . ?
Si0B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B Si0B 114.3(13) . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
C1B C2B H2BA 108.6 . . ?
C1B C2B H2BB 108.6 . . ?
H2BA C2B H2BB 107.6 . . ?
O1B C2B C1B 114.7(17) . . ?
O1B C2B H2BA 108.6 . . ?
O1B C2B H2BB 108.6 . . ?
C3B O1B C2B 116.9(17) . . ?
H4BA C4B H4BB 108.7 . . ?
O2B C4B H4BA 110.5 . . ?
O2B C4B H4BB 110.5 . . ?
O2B C4B C3B 106(2) . . ?
C3B C4B H4BA 110.5 . . ?
C3B C4B H4BB 110.5 . . ?
C4B O2B H2B 109.5 . . ?
O1B C3B C4B 105(2) . . ?
O1B C3B H3BA 110.7 . . ?
O1B C3B H3BB 110.7 . . ?
C4B C3B H3BA 110.7 . . ?
C4B C3B H3BB 110.7 . . ?
H3BA C3B H3BB 108.8 . . ?
O1A C3A H3AA 102.0 . . ?
O1A C3A H3AB 102.0 . . ?
O1A C3A C4A 140(3) . . ?
H3AA C3A H3AB 104.8 . . ?
C4A C3A H3AA 102.0 . . ?
C4A C3A H3AB 102.0 . . ?
C4A O2A H2A 109.5 . . ?
C3A C4A H4AA 113.9 . . ?
C3A C4A H4AB 113.9 . . ?
O2A C4A C3A 88.4(17) . . ?
O2A C4A H4AA 113.9 . . ?
O2A C4A H4AB 113.9 . . ?
H4AA C4A H4AB 111.1 . . ?

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
Si4 C14 C24 C34 173.3(13) . . . . ?
Si4 C14 C64 C54 -176.1(14) . . . . ?
Si2 C12 C22 C32 -179.5(4) . . . . ?
Si1 C11 C61 C51 -180.0(4) . . . . ?
Si1 C11 C21 C31 180.0(4) . . . . ?
Si0B C1B C2B O1B 178.8(17) . . . . ?
O4 Si3 O9 Si4 -6.3(9) . . . . ?
O4 Si3 O8 Si0A 74.6(10) . . . . ?
O4 Si3 C13 C63 -85.5(4) . . . . ?
O4 Si3 C13 C23 95.5(4) . . . . ?
O4 Si2 O6 Si2 -8.4(12) . . . 6_565 ?
O4 Si2 O10 Si1 52.1(9) . . . . ?
O4 Si2 C12 C62 -171.7(4) . . . . ?
O4 Si2 C12 C22 7.8(4) . . . . ?
O1 Si4 O9 Si3 44.8(9) . . . . ?
O1 Si4 C14 C24 126.5(9) . . . . ?
O1 Si4 C14 C64 -41.8(9) . . . . ?
O1 Si1 O10 Si2 -24.0(9) . . . . ?
O1 Si1 O7 Si0B 100.3(8) . . . . ?
O1 Si1 C11 C61 173.4(4) . . . . ?
O1 Si1 C11 C21 -6.5(4) . . . . ?
O6 Si2 O4 Si3 102.1(7) . . . . ?
O6 Si2 O10 Si1 -67.3(8) . . . . ?
O6 Si2 C12 C62 -50.5(4) . . . . ?
O6 Si2 C12 C22 129.0(4) . . . . ?
O9 Si3 O4 Si2 -18.6(8) . . . . ?
O9 Si3 O8 Si0A -45.2(11) . . . . ?
O9 Si3 C13 C63 35.7(4) . . . . ?
O9 Si3 C13 C23 -143.3(4) . . . . ?
O9 Si4 O1 Si1 -37.8(9) . . . . ?
O9 Si4 C14 C64' 146.1(7) . . . . ?
O9 Si4 C14 C24' -32.2(7) . . . . ?
O9 Si4 C14 C24 5.6(10) . . . . ?
O9 Si4 C14 C64 -162.7(9) . . . . ?
O5 Si4 O1 Si1 80.7(8) . . . . ?
O5 Si4 O9 Si3 -73.4(8) . . . . ?
O5 Si4 C14 C64' 26.1(8) . . . . ?
O5 Si4 C14 C24' -152.2(8) . . . . ?
O5 Si4 C14 C24 -114.4(10) . . . . ?
O5 Si4 C14 C64 77.4(10) . . . . ?
O10 Si2 O4 Si3 -16.4(8) . . . . ?
O10 Si2 O6 Si2 110.9(11) . . . 6_565 ?
O10 Si2 C12 C62 68.3(4) . . . . ?
O10 Si2 C12 C22 -112.2(4) . . . . ?
O10 Si1 O1 Si4 7.9(9) . . . . ?
O10 Si1 O7 Si0B -20.1(9) . . . . ?
O10 Si1 C11 C61 -66.7(4) . . . . ?
O10 Si1 C11 C21 113.3(4) . . . . ?
O8 Si3 O4 Si2 -138.0(7) . . . . ?
O8 Si3 O9 Si4 113.2(8) . . . . ?
O8 Si3 C13 C63 154.7(3) . . . . ?
O8 Si3 C13 C23 -24.3(4) . . . . ?
O8 Si0A O8 Si3 -27.6(12) 6_565 . . . ?
O8 Si0A C1A C2A -59.1(2) . . . . ?
O8 Si0A C1A C2A 59.1(2) 6_565 . . . ?
O7 Si1 O1 Si4 -112.3(8) . . . . ?
O7 Si1 O10 Si2 96.1(8) . . . . ?
O7 Si1 C11 C61 53.3(4) . . . . ?
O7 Si1 C11 C21 -126.6(4) . . . . ?
O7 Si0B O7 Si1 -65.4(10) 6_565 . . . ?
C11 Si1 O1 Si4 127.2(7) . . . . ?
C11 Si1 O10 Si2 -143.3(8) . . . . ?
C11 Si1 O7 Si0B -139.9(8) . . . . ?
C11 C61 C51 C41 0.0 . . . . ?
C61 C11 C21 C31 0.0 . . . . ?
C61 C51 C41 C31 0.0 . . . . ?
C51 C41 C31 C21 0.0 . . . . ?
C41 C31 C21 C11 0.0 . . . . ?
C21 C11 C61 C51 0.0 . . . . ?
O1A C2A C1A Si0A 180.000(3) . . . . ?
O1A C3A C4A O2A 41(5) . . . . ?
C63 C53 C43 C33 0.0 . . . . ?
C53 C63 C13 Si3 -179.0(4) . . . . ?
C53 C63 C13 C23 0.0 . . . . ?
C53 C43 C33 C23 0.0 . . . . ?
C43 C33 C23 C13 0.0 . . . . ?
C33 C23 C13 Si3 179.0(4) . . . . ?
C33 C23 C13 C63 0.0 . . . . ?
C13 Si3 O4 Si2 102.5(7) . . . . ?
C13 Si3 O9 Si4 -128.2(8) . . . . ?
C13 Si3 O8 Si0A -164.4(10) . . . . ?
C13 C63 C53 C43 0.0 . . . . ?
C2A O1A C3A C4A 138(4) . . . . ?
C0A Si0A O8 Si3 -147.4(10) . . . . ?
C0A Si0A C1A C2A 180.000(3) . . . . ?
C0B Si0B O7 Si1 52.6(10) . . . . ?
C42 C52 C62 C12 0.0 . . . . ?
C52 C42 C32 C22 0.0 . . . . ?
C52 C62 C12 Si2 179.5(4) . . . . ?
C52 C62 C12 C22 0.0 . . . . ?
C62 C12 C22 C32 0.0 . . . . ?
C12 Si2 O4 Si3 -136.2(7) . . . . ?
C12 Si2 O6 Si2 -129.6(11) . . . 6_565 ?
C12 Si2 O10 Si1 172.3(8) . . . . ?
C12 C22 C32 C42 0.0 . . . . ?
C32 C42 C52 C62 0.0 . . . . ?
C64' C54' C44 C34' 0.0 . . . . ?
C54' C64' C14 Si4 -178.3(5) . . . . ?
C54' C64' C14 C24' 0.0 . . . . ?
C54' C44 C34' C24' 0.0 . . . . ?
C44 C34' C24' C14 0.0 . . . . ?
C34' C24' C14 Si4 178.3(5) . . . . ?
C34' C24' C14 C64' 0.0 . . . . ?
C14 Si4 O1 Si1 -159.3(7) . . . . ?
C14 Si4 O9 Si3 166.1(8) . . . . ?
C14 C64' C54' C44 0.0 . . . . ?
C14 C24 C34 C44 8(2) . . . . ?
C14 C64 C54 C44 -3(3) . . . . ?
C24 C14 C64 C54 15(2) . . . . ?
C64 C14 C24 C34 -17(2) . . . . ?
C54 C44 C34 C24 6(2) . . . . ?
C34 C44 C54 C64 -8(3) . . . . ?
C1A Si0A O8 Si3 90.1(10) . . . . ?
C1B Si0B O7 Si1 170.7(10) . . . . ?
C1B C2B O1B C3B 172(2) . . . . ?
C2B O1B C3B C4B 178(2) . . . . ?
O2B C4B C3B O1B 70(3) . . . . ?
C3A O1A C2A C1A -176(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.077 0.000 0.077 12.3 0.0 ?
2 -0.077 0.000 0.923 12.3 0.0 ?
3 0.000 0.213 0.000 14.3 0.0 ?
4 0.000 0.500 0.500 417.0 80.8 ?
5 0.000 0.787 0.000 14.3 0.0 ?
6 0.500 0.000 0.500 417.0 80.6 ?
7 0.423 0.500 0.923 12.3 0.0 ?
8 0.500 0.287 0.000 14.3 0.0 ?
9 0.500 0.713 0.000 14.3 0.0 ?
10 0.577 0.500 0.077 12.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ddsq_2
_database_code_depnum_ccdc_archive 'CCDC 2158321'
loop_
_audit_author_name
_audit_author_address
'Anna Wladyczyn'
;University Of Wroclaw, Department Of Chemistry
Poland
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            dihydroxypropylDDSQ
_chemical_name_systematic        
3,3'-(9,19-dimethyl-1,3,5,7,11,13,15,17-octaphenyl-2,4,6,8,10,12,14,16,18,20,21,22,23,24-tetradecaoxa-1,3,5,7,9,11,13,15,17,19-decasilapentacyclo[11.7.1.13,11.15,17.17,15]tetracosane-9,19-diyl)bis(propan-1-ol)
_chemical_formula_moiety         'C56 H60 O16 Si10'
_chemical_formula_sum            'C56 H60 O16 Si10'
_chemical_formula_weight         1269.94
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.091(3)
_cell_length_b                   24.272(5)
_cell_length_c                   25.791(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6317(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22525
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      67.8080
_cell_measurement_theta_min      3.8600
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53772
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                10833
_reflns_number_total             11399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 4414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.56(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11399
_refine_ls_number_restraints     515
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+9.3130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 SiA-C0A = SiB-C0B
 1.86 with sigma of 0.002
 C0A-SiA
 1.78 with sigma of 0.02
 SiA-C0A
 1.78 with sigma of 0.001
 C2B-C1B
 1.52 with sigma of 0.001
 SiA-C1A
 1.78 with sigma of 0.02
 C2A-C3A
 1.52 with sigma of 0.02
 O1A-C3A
 1.42 with sigma of 0.02
 C1A-C2A
 1.52 with sigma of 0.02
 C3B-C2B
 1.52 with sigma of 0.02
 C3A-O1A'
 1.42 with sigma of 0.02
 SiB-C1B
 1.78 with sigma of 0.02
 C2B-C3B
 1.52 with sigma of 0.02
 C1B-C2B
 1.52 with sigma of 0.02
 C1A-C2A = C2A-C3A
 1.52 with sigma of 0.002
 C1B-C2B = C2B-C3B
 1.52 with sigma of 0.002
 C3A'-O1A'
 1.42 with sigma of 0.002
 C3A-O1A
 1.42 with sigma of 0.002
 C3B_$1-O1B_$1
 1.42 with sigma of 0.002
 C1B'-C2B' = C2B'-C3B'
 1.52 with sigma of 0.002
 C3B'-O1B'
 1.42 with sigma of 0.02
 C1B-SiB
 1.733 with sigma of 0.01
 C1A-C3A
 2.475 with sigma of 0.002
 C1B-C3B
 2.475 with sigma of 0.002
 C1B'-C3B'
 2.475 with sigma of 0.02
 C1A-C2A \\sim C1A'-C2A
 with sigma of 0.02
 SiA-C1A \\sim SiA-C1A'
 with sigma of 0.02
 C58-C48' \\sim C58'-C48'
 with sigma of 0.02
 C68-C48' \\sim C68'-C48'
 with sigma of 0.04
 C18-C68 \\sim C18-C68'
 with sigma of 0.02
 C68-C48 \\sim C68'-C48
 with sigma of 0.04
 C58-C48 \\sim C58'-C48
 with sigma of 0.02
 C68-C58 \\sim C68'-C58'
 with sigma of 0.02
 C18-C58 \\sim C18-C58'
 with sigma of 0.04
 C16-C26 \\sim C16-C26'
 with sigma of 0.02
 C26-C36 \\sim C26'-C36'
 with sigma of 0.02
 C36-C46 \\sim C36'-C46
 with sigma of 0.02
 C26-C46' \\sim C26'-C46'
 with sigma of 0.04
 C16-C36 \\sim C16-C36'
 with sigma of 0.04
 C36-C46' \\sim C36'-C46'
 with sigma of 0.02
 C26-C46 \\sim C26'-C46
 with sigma of 0.04
3. Restrained angles
 C1A-C2A-C3A
 fixed at 109.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1A
All non-hydrogen atoms have similar U: within 1.3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.3A
C1B \\sim C2B \\sim C3B \\sim O1B: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.08 within 1.7A
C45 \\sim C35 \\sim C25 \\sim C25' \\sim C55 \\sim C65 \\sim C15: within 2A
with sigma of 0.08 and sigma for terminal atoms of 0.16 within 2A
C27 \\sim C17 \\sim C67 \\sim C57 \\sim C47 \\sim C37: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C61 \\sim C41 \\sim C31 \\sim C21 \\sim C11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C37 \\sim C47 \\sim C57 \\sim C67 \\sim C17 \\sim C27: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C0A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(O1B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(O1A')
\\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C66) \\sim Ueq, Uanis(C66') \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C56')
\\sim Ueq, Uanis(C46') \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C38')
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C48') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C0B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3B') \\sim Ueq, Uanis(C2B') \\sim Ueq, Uanis(C1B') \\sim Ueq,
Uanis(O1B') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C25') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1A') \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A') \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3A') \\sim Ueq, Uanis(O1A') \\sim Ueq,
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1B') \\sim Ueq, Uanis(C2B') \\sim Ueq,
Uanis(C3B') \\sim Ueq, Uanis(O1B') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C45')
\\sim Ueq, Uanis(C35') \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
5. Others
 Sof(C28')=Sof(H28')=Sof(C38')=Sof(H38')=Sof(C48')=Sof(H48')=1-FVAR(1)
 Sof(C48)=Sof(H48)=Sof(C38)=Sof(H38)=Sof(C28)=Sof(H28)=FVAR(1)
 Sof(C58')=Sof(H58')=Sof(C68')=Sof(H68')=1-FVAR(2)
 Sof(C68)=Sof(H68)=Sof(C58)=Sof(H58)=FVAR(2)
 Sof(C36')=Sof(H36')=Sof(C26')=Sof(H26')=1-FVAR(3)
 Sof(C26)=Sof(H26)=Sof(C36)=Sof(H36)=FVAR(3)
 Fixed Sof: C1A(0.7) H1AA(0.7) H1AB(0.7) C2A(0.7) H2AA(0.7) H2AB(0.7) H55(0.5)
 H55A(0.5) C45(0.5) H45(0.5) C25(0.5) H25(0.5) C35(0.5) H35(0.5) C66(0.7)
 H66(0.7) C46(0.7) H46(0.7) C56(0.7) H56(0.7) C1B(0.7) H1BA(0.7) H1BB(0.7)
 C2B(0.7) H2BA(0.7) H2BB(0.7) C3A(0.7) H3AA(0.7) H3AB(0.7) O1A(0.7) H1A(0.7)
 C3B(0.7) H3BA(0.7) H3BB(0.7) O1A'(0.3) H1A'(0.3) O1B(0.7) H1B(0.7) C66'(0.3)
 H66'(0.3) C56'(0.3) H56'(0.3) C46'(0.3) H46'(0.3) C3A'(0.3) H3AC(0.3)
 H3AD(0.3) C2A'(0.3) H2AC(0.3) H2AD(0.3) C1A'(0.3) H1AC(0.3) H1AD(0.3)
 C1B'(0.3) H1BC(0.3) H1BD(0.3) C2B'(0.3) H2BC(0.3) H2BD(0.3) O1B'(0.3)
 H1B'(0.3) C3B'(0.3) H3BC(0.3) H3BD(0.3) C45'(0.5) H45'(0.5) C35'(0.5)
 H35'(0.5) C25'(0.5) H25'(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3A(H3AA,
 H3AB), C3B(H3BA,H3BB), C3A'(H3AC,H3AD), C2A'(H2AC,H2AD), C1A'(H1AC,H1AD),
 C1B'(H1BC,H1BD), C2B'(H2BC,H2BD), C3B'(H3BC,H3BD)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C31(H31), C41(H41), C61(H61), C22(H22), C32(H32), C42(H42),
 C52(H52), C62(H62), C23(H23), C33(H33), C43(H43), C53(H53), C63(H63), C24(H24),
  C34(H34), C44(H44), C54(H54), C64(H64), C27(H27), C37(H37), C47(H47),
 C57(H57), C67(H67), C65(H65), C55(H55), C55(H55A), C45(H45), C25(H25),
 C35(H35), C68(H68), C58(H58), C48(H48), C38(H38), C28(H28), C66(H66), C26(H26),
  C36(H36), C46(H46), C56(H56), C28'(H28'), C38'(H38'), C48'(H48'), C66'(H66'),
 C56'(H56'), C46'(H46'), C36'(H36'), C26'(H26'), C51(H51), C45'(H45'),
 C35'(H35'), C25'(H25'), C58'(H58'), C68'(H68')
6.c Fitted hexagon refined as free rotating group:
 C22(C32,C42,C52,C62,C12), C18(C68,C58,C48,C38,C28), C66'(C56',C46',C36',C26',
 C16)
6.d Tetrahedral OH refined with riding coordinates:
 O1A(H1A), O1A'(H1A'), O1B(H1B), O1B'(H1B')
6.e Idealised Me refined as rotating group:
 C0A(H0AA,H0AB,H0AC), C0B(H0BA,H0BB,H0BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si2 Si 0.84041(18) 0.42657(7) 0.15896(6) 0.0305(4) Uani 1 1 d . . . . .
Si5 Si 0.6332(2) 0.43844(7) 0.32710(6) 0.0328(4) Uani 1 1 d . . . . .
Si6 Si 0.62073(18) 0.32826(7) 0.26295(6) 0.0304(4) Uani 1 1 d . . . . .
Si8 Si 0.85342(19) 0.53753(7) 0.22255(6) 0.0333(4) Uani 1 1 d . . . . .
O18 O 0.6475(5) 0.37710(18) 0.30415(15) 0.0358(10) Uani 1 1 d . . . . .
O6 O 0.7618(5) 0.3073(2) 0.2415(2) 0.0441(12) Uani 1 1 d . . . . .
O7 O 0.9099(5) 0.38528(19) 0.19946(18) 0.0392(10) Uani 1 1 d . . . . .
O8 O 0.5643(5) 0.47708(17) 0.28425(17) 0.0396(10) Uani 1 1 d . . . . .
O9 O 0.7025(6) 0.5541(2) 0.2365(2) 0.0483(13) Uani 1 1 d . . . . .
O10 O 0.8493(5) 0.48802(18) 0.18102(16) 0.0382(10) Uani 1 1 d . . . . .
O11 O 0.7794(6) 0.4606(2) 0.33962(18) 0.0467(12) Uani 1 1 d . . . . .
O14 O 0.9275(6) 0.5185(2) 0.27461(18) 0.0504(13) Uani 1 1 d . . . . .
O15 O 0.5336(5) 0.35107(19) 0.21498(16) 0.0379(10) Uani 1 1 d . . . . .
O16 O 0.6862(5) 0.4107(2) 0.15338(18) 0.0415(11) Uani 1 1 d . . . . .
C11 C 0.9906(7) 0.2729(3) 0.1891(2) 0.0321(13) Uani 1 1 d . U . . .
C21 C 1.1061(7) 0.2465(3) 0.2030(3) 0.0453(17) Uani 1 1 d . U . . .
H21 H 1.150496 0.257085 0.233960 0.054 Uiso 1 1 calc R U . . .
C31 C 1.1592(8) 0.2043(3) 0.1722(3) 0.054(2) Uani 1 1 d . U . . .
H31 H 1.238690 0.186395 0.182471 0.064 Uiso 1 1 calc R U . . .
C41 C 1.0972(9) 0.1890(3) 0.1279(3) 0.0511(19) Uani 1 1 d . U . . .
H41 H 1.133839 0.160525 0.107044 0.061 Uiso 1 1 calc R U . A 2
C61 C 0.9284(8) 0.2568(3) 0.1429(2) 0.0406(15) Uani 1 1 d . U . . .
H61 H 0.849582 0.274893 0.132042 0.049 Uiso 1 1 calc R U . B 2
C22 C 0.8753(6) 0.4561(3) 0.0551(2) 0.080(3) Uani 1 1 d G U . C 1
H22 H 0.803855 0.480683 0.061347 0.096 Uiso 1 1 calc R U . C 1
C32 C 0.9336(8) 0.4538(4) 0.00630(18) 0.104(4) Uani 1 1 d G U . C 1
H32 H 0.901911 0.476817 -0.020791 0.125 Uiso 1 1 calc R U . C 1
C42 C 1.0382(7) 0.4178(4) -0.00285(18) 0.099(4) Uani 1 1 d G . . C 1
H42 H 1.077977 0.416252 -0.036200 0.118 Uiso 1 1 calc R U . C 1
C52 C 1.0845(6) 0.3841(3) 0.0368(3) 0.084(4) Uani 1 1 d G . . C 1
H52 H 1.155988 0.359552 0.030530 0.100 Uiso 1 1 calc R U . C 1
C62 C 1.0263(6) 0.3864(2) 0.0856(2) 0.065(3) Uani 1 1 d G . . C 1
H62 H 1.057935 0.363417 0.112668 0.079 Uiso 1 1 calc R U . C 1
C12 C 0.9217(5) 0.4224(2) 0.09473(15) 0.0445(17) Uani 1 1 d G . . C 1
C13 C 0.5104(7) 0.3351(3) 0.1068(2) 0.0318(13) Uani 1 1 d . . . . .
C23 C 0.3884(8) 0.3081(3) 0.1039(3) 0.0440(17) Uani 1 1 d . . . . .
H23 H 0.321928 0.315720 0.128944 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3632(11) 0.2703(3) 0.0648(3) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.280009 0.252001 0.063403 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4579(10) 0.2592(3) 0.0282(3) 0.054(2) Uani 1 1 d . . . . .
H43 H 0.440734 0.233039 0.001566 0.065 Uiso 1 1 calc R U . . .
C53 C 0.5763(11) 0.2857(3) 0.0301(3) 0.058(2) Uani 1 1 d . . . . .
H53 H 0.641018 0.278271 0.004226 0.070 Uiso 1 1 calc R U . . .
C63 C 0.6047(8) 0.3232(3) 0.0689(2) 0.0441(17) Uani 1 1 d . . . . .
H63 H 0.688683 0.340829 0.069685 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4900(7) 0.5900(3) 0.2965(2) 0.0357(14) Uani 1 1 d . . . . .
C24 C 0.3775(8) 0.6199(3) 0.2839(3) 0.0458(16) Uani 1 1 d . . . . .
H24 H 0.329220 0.610831 0.253438 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3340(9) 0.6631(4) 0.3155(3) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.257171 0.683476 0.306188 0.071 Uiso 1 1 calc R U . . .
C44 C 0.4028(8) 0.6763(3) 0.3602(3) 0.0487(19) Uani 1 1 d . . . . .
H44 H 0.372527 0.705392 0.381812 0.058 Uiso 1 1 calc R U . . .
C54 C 0.5143(9) 0.6475(3) 0.3731(3) 0.0489(18) Uani 1 1 d . . . . .
H54 H 0.562699 0.657014 0.403439 0.059 Uiso 1 1 calc R U . . .
C64 C 0.5575(8) 0.6037(3) 0.3416(3) 0.0405(15) Uani 1 1 d . . . . .
H64 H 0.633950 0.583326 0.351240 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9775(7) 0.5276(3) 0.3826(2) 0.0347(14) Uani 1 1 d . U . . .
C27 C 0.9021(8) 0.5316(3) 0.4275(3) 0.0461(17) Uani 1 1 d . U . . .
H27 H 0.821191 0.511707 0.429912 0.055 Uiso 1 1 calc R U . . .
C37 C 0.9427(11) 0.5639(4) 0.4688(3) 0.058(2) Uani 1 1 d . U . . .
H37 H 0.887812 0.567327 0.498572 0.070 Uiso 1 1 calc R U . . .
C47 C 1.0621(10) 0.5912(3) 0.4668(3) 0.055(2) Uani 1 1 d . U . . .
H47 H 1.091926 0.612098 0.495741 0.066 Uiso 1 1 calc R U . . .
C57 C 1.1383(9) 0.5880(3) 0.4225(3) 0.0518(19) Uani 1 1 d . U . . .
H57 H 1.220067 0.607217 0.420557 0.062 Uiso 1 1 calc R U . . .
C67 C 1.0955(8) 0.5566(3) 0.3807(3) 0.0451(16) Uani 1 1 d . U . . .
H67 H 1.148230 0.555059 0.350232 0.054 Uiso 1 1 calc R U . . .
Si3 Si 0.54128(17) 0.38411(7) 0.16032(6) 0.0295(4) Uani 1 1 d . . . D 1
Si4 Si 0.55550(19) 0.53566(7) 0.25383(6) 0.0323(4) Uani 1 1 d . . . E 1
O4 O 0.4308(5) 0.4308(2) 0.1604(2) 0.0441(11) Uani 1 1 d . . . . .
O5 O 0.4619(6) 0.5283(2) 0.20401(18) 0.0495(13) Uani 1 1 d . . . . .
C0A C 0.2047(5) 0.4934(6) 0.1818(7) 0.122(5) Uani 1 1 d D U . . .
H0AA H 0.156326 0.466295 0.160895 0.183 Uiso 1 1 calc R U . . .
H0AB H 0.166661 0.530049 0.176191 0.183 Uiso 1 1 calc R U . . .
H0AC H 0.197563 0.483615 0.218551 0.183 Uiso 1 1 calc R U . . .
Si1 Si 0.91353(18) 0.32651(7) 0.22973(6) 0.0328(4) Uani 1 1 d . . . . .
Si7 Si 0.9274(2) 0.48320(7) 0.32783(6) 0.0362(4) Uani 1 1 d . . . . .
O12 O 0.9942(5) 0.33374(19) 0.28291(18) 0.0426(11) Uani 1 1 d . . . . .
O13 O 1.0284(7) 0.4329(2) 0.3221(2) 0.0594(15) Uani 1 1 d . . . . .
SiA Si 0.3760(3) 0.49368(8) 0.16294(9) 0.0531(6) Uani 1 1 d D . . . .
C1A C 0.3968(14) 0.5287(9) 0.0996(6) 0.076(4) Uani 0.7 1 d D U P F 1
H1AA H 0.351705 0.506896 0.072369 0.092 Uiso 0.7 1 calc R U P F 1
H1AB H 0.353857 0.565341 0.101094 0.092 Uiso 0.7 1 calc R U P F 1
C2A C 0.5416(13) 0.5359(8) 0.0850(7) 0.090(5) Uani 0.7 1 d D U P F 1
H2AA H 0.580344 0.499768 0.075538 0.108 Uiso 0.7 1 calc R U P F 1
H2AB H 0.591656 0.550715 0.114941 0.108 Uiso 0.7 1 calc R U P F 1
SiB Si 1.0889(3) 0.37258(10) 0.31752(10) 0.0659(8) Uani 1 1 d D . . . .
C0B C 1.2543(9) 0.3751(7) 0.2859(6) 0.123(5) Uani 1 1 d D U . G 1
H0BA H 1.295183 0.338497 0.287176 0.184 Uiso 1 1 calc R U . G 1
H0BB H 1.310833 0.401579 0.304154 0.184 Uiso 1 1 calc R U . G 1
H0BC H 1.244103 0.386541 0.249673 0.184 Uiso 1 1 calc R U . G 1
C65 C 0.4120(10) 0.4631(4) 0.3923(3) 0.058(2) Uani 1 1 d . U . . .
H65 H 0.378321 0.484029 0.364072 0.070 Uiso 1 1 calc R U . . .
C55 C 0.3381(14) 0.4590(5) 0.4379(4) 0.090(4) Uani 1 1 d . U . . .
H55 H 0.268282 0.484380 0.444366 0.108 Uiso 0.5 1 calc R U P H 1
H55A H 0.246166 0.467456 0.438860 0.108 Uiso 0.5 1 calc R U P I 2
C45 C 0.365(3) 0.4195(13) 0.4724(9) 0.073(7) Uani 0.5 1 d . U P J 1
H45 H 0.304073 0.411543 0.499325 0.088 Uiso 0.5 1 calc R U P J 1
C25 C 0.559(2) 0.3971(9) 0.4254(7) 0.056(4) Uani 0.5 1 d . U P J 1
H25 H 0.633508 0.373313 0.421494 0.067 Uiso 0.5 1 calc R U P J 1
C35 C 0.477(3) 0.3914(12) 0.4692(9) 0.084(7) Uani 0.5 1 d . U P J 1
H35 H 0.502656 0.367255 0.496499 0.101 Uiso 0.5 1 calc R U P J 1
C18 C 0.9418(7) 0.5968(3) 0.1934(2) 0.0415(15) Uani 1 1 d DG . . . .
C68 C 1.0067(18) 0.6343(6) 0.2253(3) 0.035(5) Uani 0.51(8) 1 d DG U P K 1
H68 H 0.995796 0.632385 0.261851 0.042 Uiso 0.51(8) 1 calc R U P K 1
C58 C 1.088(2) 0.6746(7) 0.2037(6) 0.060(5) Uani 0.51(8) 1 d DG U P K 1
H58 H 1.132024 0.700165 0.225494 0.072 Uiso 0.51(8) 1 calc R U P K 1
C48 C 1.1036(19) 0.6773(7) 0.1502(6) 0.061(5) Uani 0.48(2) 1 d G U P K 1
H48 H 1.158932 0.704867 0.135486 0.073 Uiso 0.48(2) 1 calc R U P K 1
C38 C 1.0387(19) 0.6399(7) 0.1184(4) 0.063(5) Uani 0.48(2) 1 d G U P K 1
H38 H 1.049613 0.641790 0.081836 0.075 Uiso 0.48(2) 1 calc R U P K 1
C28 C 0.9578(15) 0.5996(5) 0.1400(2) 0.049(4) Uani 0.48(2) 1 d G U P K 1
H28 H 0.913384 0.574009 0.118193 0.059 Uiso 0.48(2) 1 calc R U P K 1
C66 C 0.5528(17) 0.2607(7) 0.3483(5) 0.070(4) Uani 0.7 1 d . U P L 1
H66 H 0.604652 0.285543 0.368259 0.083 Uiso 0.7 1 calc R U P L 1
C26 C 0.448(2) 0.2361(11) 0.2689(6) 0.038(5) Uani 0.68(7) 1 d D U P L 1
H26 H 0.431130 0.241089 0.232982 0.045 Uiso 0.68(7) 1 calc R U P L 1
C36 C 0.3823(19) 0.1941(7) 0.2956(11) 0.059(3) Uani 0.68(7) 1 d D U P L 1
H36 H 0.321633 0.171296 0.277402 0.071 Uiso 0.68(7) 1 calc R U P L 1
C46 C 0.4031(18) 0.1851(6) 0.3470(7) 0.079(5) Uani 0.7 1 d . U P L 1
H46 H 0.354804 0.157711 0.365281 0.095 Uiso 0.7 1 calc R U P L 1
C56 C 0.496(2) 0.2168(8) 0.3713(7) 0.091(5) Uani 0.7 1 d . U P L 1
H56 H 0.521653 0.207614 0.405709 0.109 Uiso 0.7 1 calc R U P L 1
C1B C 1.0591(17) 0.3408(9) 0.3820(6) 0.117(4) Uani 0.7 1 d D U P G 1
H1BA H 1.087244 0.301834 0.380028 0.141 Uiso 0.7 1 calc R U P G 1
H1BB H 1.118189 0.359295 0.407257 0.141 Uiso 0.7 1 calc R U P G 1
C2B C 0.9195(15) 0.3420(9) 0.4041(7) 0.117(4) Uani 0.7 1 d D U P G 1
H2BA H 0.894646 0.380340 0.412979 0.141 Uiso 0.7 1 calc R U P G 1
H2BB H 0.855898 0.328142 0.377954 0.141 Uiso 0.7 1 calc R U P G 1
C3A C 0.5518(16) 0.5753(9) 0.0394(7) 0.117(7) Uani 0.7 1 d D U P F 1
H3AA H 0.509064 0.559064 0.008420 0.140 Uiso 0.7 1 calc R U P F 1
H3AB H 0.506666 0.610443 0.047688 0.140 Uiso 0.7 1 calc R U P F 1
O1A O 0.6884(15) 0.5848(8) 0.0297(8) 0.154(7) Uani 0.7 1 d D U P F 1
H1A H 0.725900 0.554698 0.022963 0.232 Uiso 0.7 1 calc R U P F 1
C3B C 0.9137(18) 0.3062(9) 0.4524(7) 0.118(4) Uani 0.7 1 d D U P G 1
H3BA H 0.927824 0.267314 0.442160 0.141 Uiso 0.7 1 calc R U P G 1
H3BB H 0.987134 0.316832 0.475795 0.141 Uiso 0.7 1 calc R U P G 1
O1A' O 0.461(5) 0.6283(16) 0.0312(19) 0.166(17) Uani 0.3 1 d D U P F 2
H1A' H 0.437206 0.645265 0.004259 0.248 Uiso 0.3 1 calc R U P F 2
O1B O 0.7921(16) 0.3102(9) 0.4800(7) 0.167(7) Uani 0.7 1 d . U P G 1
H1B H 0.754655 0.279300 0.480386 0.251 Uiso 0.7 1 calc R U P G 1
C28' C 0.902(2) 0.6149(7) 0.1432(6) 0.046(4) Uani 0.52(2) 1 d . U P K 2
H28' H 0.833361 0.596446 0.124755 0.056 Uiso 0.52(2) 1 calc R U P K 2
C38' C 0.968(2) 0.6616(8) 0.1217(7) 0.062(4) Uani 0.52(2) 1 d . U P K 2
H38' H 0.951690 0.671209 0.086588 0.075 Uiso 0.52(2) 1 calc R U P K 2
C48' C 1.051(2) 0.6920(8) 0.1496(8) 0.063(5) Uani 0.52(2) 1 d . U P K 2
H48' H 1.083247 0.725787 0.136056 0.076 Uiso 0.52(2) 1 calc R U P K 2
C66' C 0.5988(18) 0.2434(7) 0.3346(7) 0.061(7) Uani 0.3 1 d G U P L 2
H66' H 0.676244 0.258826 0.349631 0.073 Uiso 0.3 1 calc R U P L 2
C56' C 0.549(3) 0.1938(8) 0.3531(9) 0.078(7) Uani 0.3 1 d G U P L 2
H56' H 0.591738 0.175411 0.380873 0.094 Uiso 0.3 1 calc R U P L 2
C46' C 0.435(3) 0.1713(7) 0.3311(11) 0.060(5) Uani 0.3 1 d G U P L 2
H46' H 0.400923 0.137409 0.343740 0.072 Uiso 0.3 1 calc R U P L 2
C36' C 0.372(3) 0.1982(10) 0.2904(13) 0.056(6) Uani 0.32(7) 1 d DG U P L 2
H36' H 0.294613 0.182821 0.275365 0.067 Uiso 0.32(7) 1 calc R U P L 2
C26' C 0.4223(19) 0.2478(9) 0.2719(9) 0.038(7) Uani 0.32(7) 1 d DG U P L 2
H26' H 0.379116 0.266235 0.244123 0.046 Uiso 0.32(7) 1 calc R U P L 2
C16 C 0.5356(8) 0.2704(3) 0.2939(3) 0.0445(17) Uani 1 1 d DG . . . .
C51 C 0.9810(9) 0.2146(3) 0.1127(3) 0.0465(18) Uani 1 1 d . . . . .
H51 H 0.937245 0.203364 0.081807 0.056 Uiso 1 1 calc R U . . .
C3A' C 0.460(7) 0.5708(15) 0.021(2) 0.122(9) Uani 0.3 1 d D U P F 2
H3AC H 0.532072 0.561824 -0.003172 0.146 Uiso 0.3 1 calc R U P F 2
H3AD H 0.374874 0.560672 0.004738 0.146 Uiso 0.3 1 calc R U P F 2
C2A' C 0.481(5) 0.529(2) 0.0810(16) 0.087(6) Uani 0.3 1 d . U P F 2
H2AC H 0.509123 0.490938 0.072717 0.104 Uiso 0.3 1 calc R U P F 2
H2AD H 0.546671 0.545911 0.104760 0.104 Uiso 0.3 1 calc R U P F 2
C1A' C 0.352(5) 0.5302(19) 0.1024(12) 0.077(7) Uani 0.3 1 d D U P F 2
H1AC H 0.287403 0.511022 0.079770 0.092 Uiso 0.3 1 calc R U P F 2
H1AD H 0.321399 0.568477 0.108403 0.092 Uiso 0.3 1 calc R U P F 2
C1B' C 1.144(5) 0.3515(18) 0.3813(18) 0.108(8) Uani 0.3 1 d D U P G 2
H1BC H 1.187589 0.383592 0.397617 0.130 Uiso 0.3 1 calc R U P G 2
H1BD H 1.063423 0.343446 0.402154 0.130 Uiso 0.3 1 calc R U P G 2
C2B' C 1.236(5) 0.3025(19) 0.3865(14) 0.130(17) Uani 0.3 1 d D U P G 2
H2BC H 1.321043 0.310740 0.368721 0.156 Uiso 0.3 1 calc R U P G 2
H2BD H 1.196181 0.269935 0.369643 0.156 Uiso 0.3 1 calc R U P G 2
O1B' O 1.172(3) 0.2788(13) 0.4828(13) 0.106(9) Uani 0.3 1 d D U P G 2
H1B' H 1.209748 0.260644 0.506342 0.159 Uiso 0.3 1 calc R U P G 2
C3B' C 1.263(5) 0.290(3) 0.4433(17) 0.21(3) Uani 0.3 1 d D U P G 2
H3BC H 1.323903 0.257982 0.443012 0.249 Uiso 0.3 1 calc R U P G 2
H3BD H 1.315801 0.321496 0.456085 0.249 Uiso 0.3 1 calc R U P G 2
C45' C 0.411(4) 0.4409(14) 0.4844(11) 0.087(8) Uani 0.5 1 d . U P J 2
H45' H 0.370431 0.443980 0.517458 0.104 Uiso 0.5 1 calc R U P J 2
C35' C 0.541(4) 0.4190(14) 0.4806(10) 0.097(8) Uani 0.5 1 d . U P J 2
H35' H 0.582657 0.404997 0.510824 0.117 Uiso 0.5 1 calc R U P J 2
C25' C 0.608(3) 0.4175(10) 0.4334(8) 0.066(5) Uani 0.5 1 d . U P J 2
H25' H 0.697136 0.404631 0.430947 0.079 Uiso 0.5 1 calc R U P J 2
C15 C 0.5349(11) 0.4369(4) 0.3874(3) 0.062(2) Uani 1 1 d . U . . .
C58' C 1.091(3) 0.6747(10) 0.1984(13) 0.059(4) Uani 0.49(8) 1 d D U P K 2
H58' H 1.157344 0.694791 0.216553 0.071 Uiso 0.49(8) 1 calc R U P K 2
C68' C 1.035(5) 0.6279(13) 0.2208(11) 0.037(6) Uani 0.49(8) 1 d D U P K 2
H68' H 1.060835 0.617112 0.254732 0.044 Uiso 0.49(8) 1 calc R U P K 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si2 O7 1.608(5) . ?
Si2 O10 1.599(5) . ?
Si2 O16 1.610(5) . ?
Si2 C12 1.851(4) . ?
Si5 O18 1.609(4) . ?
Si5 O8 1.607(5) . ?
Si5 O11 1.603(6) . ?
Si5 C15 1.845(8) . ?
Si6 O18 1.614(4) . ?
Si6 O6 1.610(5) . ?
Si6 O15 1.616(5) . ?
Si6 C16 1.830(7) . ?
Si8 O9 1.616(6) . ?
Si8 O10 1.610(4) . ?
Si8 O14 1.605(5) . ?
Si8 C18 1.852(6) . ?
O6 Si1 1.628(5) . ?
O7 Si1 1.627(5) . ?
O8 Si4 1.626(5) . ?
O9 Si4 1.613(6) . ?
O11 Si7 1.620(6) . ?
O14 Si7 1.618(5) . ?
O15 Si3 1.624(4) . ?
O16 Si3 1.608(5) . ?
C11 C21 1.378(10) . ?
C11 C61 1.403(9) . ?
C11 Si1 1.843(6) . ?
C21 H21 0.9500 . ?
C21 C31 1.403(10) . ?
C31 H31 0.9500 . ?
C31 C41 1.356(12) . ?
C41 H41 0.9500 . ?
C41 C51 1.384(12) . ?
C61 H61 0.9500 . ?
C61 C51 1.392(10) . ?
C22 H22 0.9500 . ?
C22 C32 1.3900 . ?
C22 C12 1.3900 . ?
C32 H32 0.9500 . ?
C32 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C12 1.3900 . ?
C13 C23 1.397(10) . ?
C13 C63 1.396(9) . ?
C13 Si3 1.847(6) . ?
C23 H23 0.9500 . ?
C23 C33 1.387(10) . ?
C33 H33 0.9500 . ?
C33 C43 1.370(13) . ?
C43 H43 0.9500 . ?
C43 C53 1.358(13) . ?
C53 H53 0.9500 . ?
C53 C63 1.382(11) . ?
C63 H63 0.9500 . ?
C14 C24 1.385(10) . ?
C14 C64 1.388(9) . ?
C14 Si4 1.841(7) . ?
C24 H24 0.9500 . ?
C24 C34 1.399(10) . ?
C34 H34 0.9500 . ?
C34 C44 1.383(12) . ?
C44 H44 0.9500 . ?
C44 C54 1.367(12) . ?
C54 H54 0.9500 . ?
C54 C64 1.407(10) . ?
C64 H64 0.9500 . ?
C17 C27 1.389(10) . ?
C17 C67 1.385(10) . ?
C17 Si7 1.847(6) . ?
C27 H27 0.9500 . ?
C27 C37 1.386(10) . ?
C37 H37 0.9500 . ?
C37 C47 1.377(13) . ?
C47 H47 0.9500 . ?
C47 C57 1.380(12) . ?
C57 H57 0.9500 . ?
C57 C67 1.388(10) . ?
C67 H67 0.9500 . ?
Si3 O4 1.590(5) . ?
Si4 O5 1.604(5) . ?
O4 SiA 1.624(5) . ?
O5 SiA 1.607(5) . ?
C0A H0AA 0.9800 . ?
C0A H0AB 0.9800 . ?
C0A H0AC 0.9800 . ?
C0A SiA 1.7961(14) . ?
Si1 O12 1.605(5) . ?
Si7 O13 1.598(6) . ?
O12 SiB 1.612(5) . ?
O13 SiB 1.590(6) . ?
SiA C1A 1.854(11) . ?
SiA C1A' 1.81(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.519(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.520(3) . ?
SiB C0B 1.859(3) . ?
SiB C1B 1.858(10) . ?
SiB C1B' 1.81(4) . ?
C0B H0BA 0.9800 . ?
C0B H0BB 0.9800 . ?
C0B H0BC 0.9800 . ?
C65 H65 0.9500 . ?
C65 C55 1.396(12) . ?
C65 C15 1.399(13) . ?
C55 H55 0.9500 . ?
C55 H55A 0.9500 . ?
C55 C45 1.34(3) . ?
C55 C45' 1.48(4) . ?
C45 H45 0.9500 . ?
C45 C35 1.32(4) . ?
C25 H25 0.9500 . ?
C25 C35 1.41(3) . ?
C25 C15 1.40(2) . ?
C35 H35 0.9500 . ?
C18 C68 1.3900 . ?
C18 C28 1.3900 . ?
C18 C28' 1.425(18) . ?
C18 C68' 1.399(18) . ?
C68 H68 0.9500 . ?
C68 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C28 1.3900 . ?
C28 H28 0.9500 . ?
C66 H66 0.9500 . ?
C66 C56 1.35(2) . ?
C66 C16 1.431(16) . ?
C26 H26 0.9500 . ?
C26 C36 1.394(15) . ?
C26 C16 1.378(14) . ?
C36 H36 0.9500 . ?
C36 C46 1.36(3) . ?
C46 H46 0.9500 . ?
C46 C56 1.37(2) . ?
C56 H56 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.5198(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.519(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A O1A 1.420(3) . ?
O1A H1A 0.8400 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B O1B 1.422(3) . ?
O1A' H1A' 0.8400 . ?
O1A' C3A' 1.420(3) . ?
O1B H1B 0.8400 . ?
C28' H28' 0.9500 . ?
C28' C38' 1.43(2) . ?
C38' H38' 0.9500 . ?
C38' C48' 1.33(3) . ?
C48' H48' 0.9500 . ?
C48' C58' 1.39(4) . ?
C66' H66' 0.9500 . ?
C66' C56' 1.3900 . ?
C66' C16 1.3900 . ?
C56' H56' 0.9500 . ?
C56' C46' 1.3900 . ?
C46' H46' 0.9500 . ?
C46' C36' 1.3900 . ?
C36' H36' 0.9500 . ?
C36' C26' 1.3900 . ?
C26' H26' 0.9500 . ?
C26' C16 1.3900 . ?
C51 H51 0.9500 . ?
C3A' H3AC 0.9900 . ?
C3A' H3AD 0.9900 . ?
C3A' C2A' 1.85(7) . ?
C2A' H2AC 0.9900 . ?
C2A' H2AD 0.9900 . ?
C2A' C1A' 1.42(6) . ?
C1A' H1AC 0.9900 . ?
C1A' H1AD 0.9900 . ?
C1B' H1BC 0.9900 . ?
C1B' H1BD 0.9900 . ?
C1B' C2B' 1.519(3) . ?
C2B' H2BC 0.9900 . ?
C2B' H2BD 0.9900 . ?
C2B' C3B' 1.520(3) . ?
O1B' H1B' 0.8400 . ?
O1B' C3B' 1.40(3) . ?
C3B' H3BC 0.9900 . ?
C3B' H3BD 0.9900 . ?
C45' H45' 0.9500 . ?
C45' C35' 1.42(5) . ?
C35' H35' 0.9500 . ?
C35' C25' 1.40(3) . ?
C25' H25' 0.9500 . ?
C25' C15 1.48(2) . ?
C58' H58' 0.9500 . ?
C58' C68' 1.393(19) . ?
C68' H68' 0.9500 . ?

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
O7 Si2 O16 109.3(3) . . ?
O7 Si2 C12 110.7(3) . . ?
O10 Si2 O7 109.0(2) . . ?
O10 Si2 O16 108.0(3) . . ?
O10 Si2 C12 110.1(3) . . ?
O16 Si2 C12 109.6(3) . . ?
O18 Si5 C15 109.8(3) . . ?
O8 Si5 O18 109.0(2) . . ?
O8 Si5 C15 111.0(4) . . ?
O11 Si5 O18 107.6(3) . . ?
O11 Si5 O8 109.9(3) . . ?
O11 Si5 C15 109.4(4) . . ?
O18 Si6 O15 110.1(2) . . ?
O18 Si6 C16 110.8(3) . . ?
O6 Si6 O18 108.1(3) . . ?
O6 Si6 O15 109.0(3) . . ?
O6 Si6 C16 108.8(3) . . ?
O15 Si6 C16 110.0(3) . . ?
O9 Si8 C18 110.5(3) . . ?
O10 Si8 O9 108.0(3) . . ?
O10 Si8 C18 108.8(3) . . ?
O14 Si8 O9 109.0(3) . . ?
O14 Si8 O10 110.7(3) . . ?
O14 Si8 C18 109.8(3) . . ?
Si5 O18 Si6 155.1(3) . . ?
Si6 O6 Si1 143.6(3) . . ?
Si2 O7 Si1 150.2(3) . . ?
Si5 O8 Si4 149.9(3) . . ?
Si4 O9 Si8 149.3(3) . . ?
Si2 O10 Si8 159.1(3) . . ?
Si5 O11 Si7 157.6(3) . . ?
Si8 O14 Si7 149.6(4) . . ?
Si6 O15 Si3 143.9(3) . . ?
Si3 O16 Si2 164.8(3) . . ?
C21 C11 C61 118.1(6) . . ?
C21 C11 Si1 122.4(5) . . ?
C61 C11 Si1 119.4(5) . . ?
C11 C21 H21 119.5 . . ?
C11 C21 C31 120.9(7) . . ?
C31 C21 H21 119.5 . . ?
C21 C31 H31 119.9 . . ?
C41 C31 C21 120.1(8) . . ?
C41 C31 H31 119.9 . . ?
C31 C41 H41 119.8 . . ?
C31 C41 C51 120.5(7) . . ?
C51 C41 H41 119.8 . . ?
C11 C61 H61 119.7 . . ?
C51 C61 C11 120.6(7) . . ?
C51 C61 H61 119.7 . . ?
C32 C22 H22 120.0 . . ?
C32 C22 C12 120.0 . . ?
C12 C22 H22 120.0 . . ?
C22 C32 H32 120.0 . . ?
C22 C32 C42 120.0 . . ?
C42 C32 H32 120.0 . . ?
C32 C42 H42 120.0 . . ?
C52 C42 C32 120.0 . . ?
C52 C42 H42 120.0 . . ?
C42 C52 H52 120.0 . . ?
C42 C52 C62 120.0 . . ?
C62 C52 H52 120.0 . . ?
C52 C62 H62 120.0 . . ?
C12 C62 C52 120.0 . . ?
C12 C62 H62 120.0 . . ?
C22 C12 Si2 118.5(3) . . ?
C62 C12 Si2 121.5(3) . . ?
C62 C12 C22 120.0 . . ?
C23 C13 Si3 119.5(5) . . ?
C63 C13 C23 117.7(6) . . ?
C63 C13 Si3 122.9(5) . . ?
C13 C23 H23 119.6 . . ?
C33 C23 C13 120.8(7) . . ?
C33 C23 H23 119.6 . . ?
C23 C33 H33 119.9 . . ?
C43 C33 C23 120.2(8) . . ?
C43 C33 H33 119.9 . . ?
C33 C43 H43 120.1 . . ?
C53 C43 C33 119.7(7) . . ?
C53 C43 H43 120.1 . . ?
C43 C53 H53 119.3 . . ?
C43 C53 C63 121.3(8) . . ?
C63 C53 H53 119.3 . . ?
C13 C63 H63 119.9 . . ?
C53 C63 C13 120.2(8) . . ?
C53 C63 H63 119.9 . . ?
C24 C14 C64 118.3(6) . . ?
C24 C14 Si4 121.9(5) . . ?
C64 C14 Si4 119.8(5) . . ?
C14 C24 H24 119.6 . . ?
C14 C24 C34 120.8(7) . . ?
C34 C24 H24 119.6 . . ?
C24 C34 H34 119.9 . . ?
C44 C34 C24 120.1(8) . . ?
C44 C34 H34 119.9 . . ?
C34 C44 H44 120.0 . . ?
C54 C44 C34 119.9(7) . . ?
C54 C44 H44 120.0 . . ?
C44 C54 H54 120.0 . . ?
C44 C54 C64 120.0(7) . . ?
C64 C54 H54 120.0 . . ?
C14 C64 C54 120.9(7) . . ?
C14 C64 H64 119.6 . . ?
C54 C64 H64 119.6 . . ?
C27 C17 Si7 121.9(5) . . ?
C67 C17 C27 117.7(6) . . ?
C67 C17 Si7 120.3(5) . . ?
C17 C27 H27 119.4 . . ?
C37 C27 C17 121.2(8) . . ?
C37 C27 H27 119.4 . . ?
C27 C37 H37 119.9 . . ?
C47 C37 C27 120.2(8) . . ?
C47 C37 H37 119.9 . . ?
C37 C47 H47 120.3 . . ?
C37 C47 C57 119.4(7) . . ?
C57 C47 H47 120.3 . . ?
C47 C57 H57 119.9 . . ?
C47 C57 C67 120.1(8) . . ?
C67 C57 H57 119.9 . . ?
C17 C67 C57 121.3(7) . . ?
C17 C67 H67 119.4 . . ?
C57 C67 H67 119.4 . . ?
O15 Si3 C13 108.8(3) . . ?
O16 Si3 O15 109.8(3) . . ?
O16 Si3 C13 109.2(3) . . ?
O4 Si3 O15 108.5(3) . . ?
O4 Si3 O16 110.6(3) . . ?
O4 Si3 C13 110.0(3) . . ?
O8 Si4 C14 111.0(3) . . ?
O9 Si4 O8 109.0(3) . . ?
O9 Si4 C14 107.3(3) . . ?
O5 Si4 O8 108.8(3) . . ?
O5 Si4 O9 110.5(3) . . ?
O5 Si4 C14 110.3(3) . . ?
Si3 O4 SiA 155.3(4) . . ?
Si4 O5 SiA 154.6(4) . . ?
H0AA C0A H0AB 109.5 . . ?
H0AA C0A H0AC 109.5 . . ?
H0AB C0A H0AC 109.5 . . ?
SiA C0A H0AA 109.5 . . ?
SiA C0A H0AB 109.5 . . ?
SiA C0A H0AC 109.5 . . ?
O6 Si1 C11 107.5(3) . . ?
O7 Si1 O6 108.6(3) . . ?
O7 Si1 C11 110.8(3) . . ?
O12 Si1 O6 110.4(3) . . ?
O12 Si1 O7 109.0(3) . . ?
O12 Si1 C11 110.5(3) . . ?
O11 Si7 C17 107.8(3) . . ?
O14 Si7 O11 109.8(3) . . ?
O14 Si7 C17 109.9(3) . . ?
O13 Si7 O11 110.3(3) . . ?
O13 Si7 O14 109.0(3) . . ?
O13 Si7 C17 110.0(3) . . ?
Si1 O12 SiB 146.9(3) . . ?
SiB O13 Si7 162.9(5) . . ?
O4 SiA C0A 109.6(5) . . ?
O4 SiA C1A 110.9(7) . . ?
O4 SiA C1A' 118.1(15) . . ?
O5 SiA O4 109.6(3) . . ?
O5 SiA C0A 110.1(6) . . ?
O5 SiA C1A 106.3(7) . . ?
O5 SiA C1A' 112.6(16) . . ?
C0A SiA C1A 110.4(7) . . ?
C0A SiA C1A' 96.0(16) . . ?
SiA C1A H1AA 109.1 . . ?
SiA C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A SiA 112.3(10) . . ?
C2A C1A H1AA 109.1 . . ?
C2A C1A H1AB 109.1 . . ?
C1A C2A H2AA 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
C1A C2A C3A 109.2(3) . . ?
H2AA C2A H2AB 108.3 . . ?
C3A C2A H2AA 109.8 . . ?
C3A C2A H2AB 109.8 . . ?
O12 SiB C0B 108.0(6) . . ?
O12 SiB C1B 99.1(8) . . ?
O12 SiB C1B' 121.3(17) . . ?
O13 SiB O12 110.6(3) . . ?
O13 SiB C0B 110.3(6) . . ?
O13 SiB C1B 104.6(8) . . ?
O13 SiB C1B' 108.0(14) . . ?
C1B SiB C0B 123.5(8) . . ?
SiB C0B H0BA 109.5 . . ?
SiB C0B H0BB 109.5 . . ?
SiB C0B H0BC 109.5 . . ?
H0BA C0B H0BB 109.5 . . ?
H0BA C0B H0BC 109.5 . . ?
H0BB C0B H0BC 109.5 . . ?
C55 C65 H65 119.4 . . ?
C55 C65 C15 121.1(9) . . ?
C15 C65 H65 119.4 . . ?
C65 C55 H55 120.0 . . ?
C65 C55 H55A 122.0 . . ?
C65 C55 C45' 116.0(16) . . ?
C45 C55 C65 120.1(16) . . ?
C45 C55 H55 120.0 . . ?
C45' C55 H55A 122.0 . . ?
C55 C45 H45 119.9 . . ?
C35 C45 C55 120(2) . . ?
C35 C45 H45 119.9 . . ?
C35 C25 H25 119.1 . . ?
C15 C25 H25 119.1 . . ?
C15 C25 C35 122(2) . . ?
C45 C35 C25 120(2) . . ?
C45 C35 H35 120.0 . . ?
C25 C35 H35 120.0 . . ?
C68 C18 Si8 119.7(5) . . ?
C68 C18 C28 120.0 . . ?
C28 C18 Si8 119.7(5) . . ?
C28' C18 Si8 118.0(9) . . ?
C68' C18 Si8 122.7(11) . . ?
C68' C18 C28' 118.9(13) . . ?
C18 C68 H68 120.0 . . ?
C58 C68 C18 120.0 . . ?
C58 C68 H68 120.0 . . ?
C68 C58 H58 120.0 . . ?
C68 C58 C48 120.0 . . ?
C48 C58 H58 120.0 . . ?
C58 C48 H48 120.0 . . ?
C58 C48 C38 120.0 . . ?
C38 C48 H48 120.0 . . ?
C48 C38 H38 120.0 . . ?
C28 C38 C48 120.0 . . ?
C28 C38 H38 120.0 . . ?
C18 C28 H28 120.0 . . ?
C38 C28 C18 120.0 . . ?
C38 C28 H28 120.0 . . ?
C56 C66 H66 119.7 . . ?
C56 C66 C16 120.7(14) . . ?
C16 C66 H66 119.7 . . ?
C36 C26 H26 119.5 . . ?
C16 C26 H26 119.5 . . ?
C16 C26 C36 121.0(13) . . ?
C26 C36 H36 119.1 . . ?
C46 C36 C26 121.7(15) . . ?
C46 C36 H36 119.1 . . ?
C36 C46 H46 121.2 . . ?
C36 C46 C56 117.6(13) . . ?
C56 C46 H46 121.2 . . ?
C66 C56 C46 122.3(16) . . ?
C66 C56 H56 118.9 . . ?
C46 C56 H56 118.9 . . ?
SiB C1B H1BA 107.7 . . ?
SiB C1B H1BB 107.7 . . ?
H1BA C1B H1BB 107.1 . . ?
C2B C1B SiB 118.6(11) . . ?
C2B C1B H1BA 107.7 . . ?
C2B C1B H1BB 107.7 . . ?
C1B C2B H2BA 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
C3B C2B C1B 109.4(3) . . ?
C3B C2B H2BA 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
C2A C3A H3AA 110.2 . . ?
C2A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
O1A C3A C2A 107.6(15) . . ?
O1A C3A H3AA 110.2 . . ?
O1A C3A H3AB 110.2 . . ?
C3A O1A H1A 109.5 . . ?
C2B C3B H3BA 108.8 . . ?
C2B C3B H3BB 108.8 . . ?
H3BA C3B H3BB 107.7 . . ?
O1B C3B C2B 113.8(16) . . ?
O1B C3B H3BA 108.8 . . ?
O1B C3B H3BB 108.8 . . ?
C3A' O1A' H1A' 109.5 . . ?
C3B O1B H1B 109.5 . . ?
C18 C28' H28' 121.2 . . ?
C18 C28' C38' 117.7(15) . . ?
C38' C28' H28' 121.2 . . ?
C28' C38' H38' 119.2 . . ?
C48' C38' C28' 121.7(17) . . ?
C48' C38' H38' 119.2 . . ?
C38' C48' H48' 119.7 . . ?
C38' C48' C58' 120.5(17) . . ?
C58' C48' H48' 119.7 . . ?
C56' C66' H66' 120.0 . . ?
C56' C66' C16 120.0 . . ?
C16 C66' H66' 120.0 . . ?
C66' C56' H56' 120.0 . . ?
C66' C56' C46' 120.0 . . ?
C46' C56' H56' 120.0 . . ?
C56' C46' H46' 120.0 . . ?
C36' C46' C56' 120.0 . . ?
C36' C46' H46' 120.0 . . ?
C46' C36' H36' 120.0 . . ?
C46' C36' C26' 120.0 . . ?
C26' C36' H36' 120.0 . . ?
C36' C26' H26' 120.0 . . ?
C16 C26' C36' 120.0 . . ?
C16 C26' H26' 120.0 . . ?
C66 C16 Si6 119.7(8) . . ?
C26 C16 Si6 124.2(8) . . ?
C26 C16 C66 115.9(11) . . ?
C66' C16 Si6 118.4(7) . . ?
C26' C16 Si6 120.7(7) . . ?
C26' C16 C66' 120.0 . . ?
C41 C51 C61 119.7(7) . . ?
C41 C51 H51 120.2 . . ?
C61 C51 H51 120.2 . . ?
O1A' C3A' H3AC 109.0 . . ?
O1A' C3A' H3AD 109.0 . . ?
O1A' C3A' C2A' 113(4) . . ?
H3AC C3A' H3AD 107.8 . . ?
C2A' C3A' H3AC 109.0 . . ?
C2A' C3A' H3AD 109.0 . . ?
C3A' C2A' H2AC 111.4 . . ?
C3A' C2A' H2AD 111.4 . . ?
H2AC C2A' H2AD 109.3 . . ?
C1A' C2A' C3A' 102(4) . . ?
C1A' C2A' H2AC 111.4 . . ?
C1A' C2A' H2AD 111.4 . . ?
SiA C1A' H1AC 111.4 . . ?
SiA C1A' H1AD 111.4 . . ?
C2A' C1A' SiA 102(3) . . ?
C2A' C1A' H1AC 111.4 . . ?
C2A' C1A' H1AD 111.4 . . ?
H1AC C1A' H1AD 109.3 . . ?
SiB C1B' H1BC 107.5 . . ?
SiB C1B' H1BD 107.5 . . ?
H1BC C1B' H1BD 107.0 . . ?
C2B' C1B' SiB 119(3) . . ?
C2B' C1B' H1BC 107.5 . . ?
C2B' C1B' H1BD 107.5 . . ?
C1B' C2B' H2BC 109.5 . . ?
C1B' C2B' H2BD 109.5 . . ?
C1B' C2B' C3B' 110.5(18) . . ?
H2BC C2B' H2BD 108.1 . . ?
C3B' C2B' H2BC 109.5 . . ?
C3B' C2B' H2BD 109.5 . . ?
C3B' O1B' H1B' 109.5 . . ?
C2B' C3B' H3BC 105.1 . . ?
C2B' C3B' H3BD 105.1 . . ?
O1B' C3B' C2B' 129(5) . . ?
O1B' C3B' H3BC 105.1 . . ?
O1B' C3B' H3BD 105.1 . . ?
H3BC C3B' H3BD 105.9 . . ?
C55 C45' H45' 119.4 . . ?
C35' C45' C55 121(2) . . ?
C35' C45' H45' 119.4 . . ?
C45' C35' H35' 119.3 . . ?
C25' C35' C45' 121(3) . . ?
C25' C35' H35' 119.3 . . ?
C35' C25' H25' 121.8 . . ?
C35' C25' C15 116(2) . . ?
C15 C25' H25' 121.8 . . ?
C65 C15 Si5 122.9(6) . . ?
C65 C15 C25' 121.2(11) . . ?
C25 C15 Si5 120.6(10) . . ?
C25 C15 C65 114.1(11) . . ?
C25' C15 Si5 114.4(11) . . ?
C48' C58' H58' 119.9 . . ?
C48' C58' C68' 120(2) . . ?
C68' C58' H58' 119.9 . . ?
C18 C68' H68' 119.9 . . ?
C58' C68' C18 120.3(17) . . ?
C58' C68' H68' 119.9 . . ?

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
Si2 O7 Si1 O6 -34.6(7) . . . . ?
Si2 O7 Si1 C11 83.3(7) . . . . ?
Si2 O7 Si1 O12 -155.0(6) . . . . ?
Si2 O16 Si3 O15 13.4(15) . . . . ?
Si2 O16 Si3 C13 -105.8(14) . . . . ?
Si2 O16 Si3 O4 133.1(14) . . . . ?
Si5 O8 Si4 O9 46.4(7) . . . . ?
Si5 O8 Si4 C14 -71.6(7) . . . . ?
Si5 O8 Si4 O5 166.9(6) . . . . ?
Si5 O11 Si7 O14 31.7(10) . . . . ?
Si5 O11 Si7 C17 151.4(9) . . . . ?
Si5 O11 Si7 O13 -88.5(10) . . . . ?
Si6 O6 Si1 O7 -46.3(7) . . . . ?
Si6 O6 Si1 C11 -166.2(6) . . . . ?
Si6 O6 Si1 O12 73.2(6) . . . . ?
Si6 O15 Si3 O16 -10.3(6) . . . . ?
Si6 O15 Si3 C13 109.1(5) . . . . ?
Si6 O15 Si3 O4 -131.2(5) . . . . ?
Si8 O9 Si4 O8 23.6(8) . . . . ?
Si8 O9 Si4 C14 143.8(7) . . . . ?
Si8 O9 Si4 O5 -95.9(7) . . . . ?
Si8 O14 Si7 O11 -11.5(9) . . . . ?
Si8 O14 Si7 C17 -129.9(7) . . . . ?
Si8 O14 Si7 O13 109.4(8) . . . . ?
Si8 C18 C68 C58 171.4(7) . . . . ?
Si8 C18 C28 C38 -171.4(7) . . . . ?
Si8 C18 C28' C38' 178.2(12) . . . . ?
Si8 C18 C68' C58' -175(3) . . . . ?
O18 Si5 O8 Si4 -138.5(6) . . . . ?
O18 Si5 O11 Si7 71.0(10) . . . . ?
O18 Si5 C15 C65 -116.2(8) . . . . ?
O18 Si5 C15 C25 45.2(13) . . . . ?
O18 Si5 C15 C25' 77.5(13) . . . . ?
O18 Si6 O6 Si1 -28.8(7) . . . . ?
O18 Si6 O15 Si3 82.0(6) . . . . ?
O18 Si6 C16 C66 -27.4(11) . . . . ?
O18 Si6 C16 C26 148.6(17) . . . . ?
O18 Si6 C16 C66' -61.3(13) . . . . ?
O18 Si6 C16 C26' 129.8(15) . . . . ?
O6 Si6 O18 Si5 122.7(8) . . . . ?
O6 Si6 O15 Si3 -36.4(6) . . . . ?
O6 Si6 C16 C66 91.2(10) . . . . ?
O6 Si6 C16 C26 -92.7(18) . . . . ?
O6 Si6 C16 C66' 57.4(13) . . . . ?
O6 Si6 C16 C26' -111.5(15) . . . . ?
O6 Si1 O12 SiB -130.0(6) . . . . ?
O7 Si2 O10 Si8 -33.0(11) . . . . ?
O7 Si2 O16 Si3 8.1(15) . . . . ?
O7 Si2 C12 C22 -179.1(4) . . . . ?
O7 Si2 C12 C62 1.3(5) . . . . ?
O7 Si1 O12 SiB -10.8(7) . . . . ?
O8 Si5 O18 Si6 -10.8(9) . . . . ?
O8 Si5 O11 Si7 -47.6(10) . . . . ?
O8 Si5 C15 C65 4.4(10) . . . . ?
O8 Si5 C15 C25 165.9(12) . . . . ?
O8 Si5 C15 C25' -161.8(12) . . . . ?
O8 Si4 O5 SiA -8.8(11) . . . . ?
O9 Si8 O10 Si2 -84.9(11) . . . . ?
O9 Si8 O14 Si7 45.2(8) . . . . ?
O9 Si8 C18 C68 88.4(10) . . . . ?
O9 Si8 C18 C28 -100.2(9) . . . . ?
O9 Si8 C18 C28' -68.2(10) . . . . ?
O9 Si8 C18 C68' 105(3) . . . . ?
O9 Si4 O5 SiA 110.8(10) . . . . ?
O10 Si2 O7 Si1 140.7(6) . . . . ?
O10 Si2 O16 Si3 -110.4(14) . . . . ?
O10 Si2 C12 C22 -58.4(4) . . . . ?
O10 Si2 C12 C62 122.0(4) . . . . ?
O10 Si8 O9 Si4 50.1(8) . . . . ?
O10 Si8 O14 Si7 -73.4(8) . . . . ?
O10 Si8 C18 C68 -153.2(10) . . . . ?
O10 Si8 C18 C28 18.3(10) . . . . ?
O10 Si8 C18 C28' 50.3(10) . . . . ?
O10 Si8 C18 C68' -137(3) . . . . ?
O11 Si5 O18 Si6 -130.0(8) . . . . ?
O11 Si5 O8 Si4 -20.8(7) . . . . ?
O11 Si5 C15 C65 125.9(8) . . . . ?
O11 Si5 C15 C25 -72.7(13) . . . . ?
O11 Si5 C15 C25' -40.4(13) . . . . ?
O11 Si7 O13 SiB 7.0(16) . . . . ?
O14 Si8 O9 Si4 -70.2(8) . . . . ?
O14 Si8 O10 Si2 34.3(11) . . . . ?
O14 Si8 C18 C68 -31.9(10) . . . . ?
O14 Si8 C18 C28 139.6(9) . . . . ?
O14 Si8 C18 C28' 171.6(9) . . . . ?
O14 Si8 C18 C68' -15(3) . . . . ?
O14 Si7 O13 SiB -113.7(15) . . . . ?
O15 Si6 O18 Si5 3.7(9) . . . . ?
O15 Si6 O6 Si1 90.8(6) . . . . ?
O15 Si6 C16 C66 -149.4(10) . . . . ?
O15 Si6 C16 C26 26.7(18) . . . . ?
O15 Si6 C16 C66' 176.8(12) . . . . ?
O15 Si6 C16 C26' 7.9(15) . . . . ?
O15 Si3 O4 SiA 108.3(9) . . . . ?
O16 Si2 O7 Si1 22.8(7) . . . . ?
O16 Si2 O10 Si8 85.7(11) . . . . ?
O16 Si2 C12 C22 60.3(4) . . . . ?
O16 Si2 C12 C62 -119.3(4) . . . . ?
O16 Si3 O4 SiA -12.2(10) . . . . ?
C11 C21 C31 C41 0.3(12) . . . . ?
C11 C61 C51 C41 -1.4(10) . . . . ?
C11 Si1 O12 SiB 111.2(6) . . . . ?
C21 C11 C61 C51 1.3(10) . . . . ?
C21 C11 Si1 O6 -124.2(6) . . . . ?
C21 C11 Si1 O7 117.2(6) . . . . ?
C21 C11 Si1 O12 -3.7(7) . . . . ?
C21 C31 C41 C51 -0.4(12) . . . . ?
C31 C41 C51 C61 0.9(11) . . . . ?
C61 C11 C21 C31 -0.8(10) . . . . ?
C61 C11 Si1 O6 53.9(6) . . . . ?
C61 C11 Si1 O7 -64.7(6) . . . . ?
C61 C11 Si1 O12 174.4(5) . . . . ?
C22 C32 C42 C52 0.0 . . . . ?
C32 C22 C12 Si2 -179.6(4) . . . . ?
C32 C22 C12 C62 0.0 . . . . ?
C32 C42 C52 C62 0.0 . . . . ?
C42 C52 C62 C12 0.0 . . . . ?
C52 C62 C12 Si2 179.6(5) . . . . ?
C52 C62 C12 C22 0.0 . . . . ?
C12 Si2 O7 Si1 -98.0(7) . . . . ?
C12 Si2 O10 Si8 -154.7(10) . . . . ?
C12 Si2 O16 Si3 129.6(14) . . . . ?
C12 C22 C32 C42 0.0 . . . . ?
C13 C23 C33 C43 -0.4(12) . . . . ?
C13 Si3 O4 SiA -132.8(8) . . . . ?
C23 C13 C63 C53 -0.1(10) . . . . ?
C23 C13 Si3 O15 62.1(6) . . . . ?
C23 C13 Si3 O16 -178.1(5) . . . . ?
C23 C13 Si3 O4 -56.6(6) . . . . ?
C23 C33 C43 C53 -0.5(12) . . . . ?
C33 C43 C53 C63 1.1(12) . . . . ?
C43 C53 C63 C13 -0.8(11) . . . . ?
C63 C13 C23 C33 0.7(10) . . . . ?
C63 C13 Si3 O15 -117.2(6) . . . . ?
C63 C13 Si3 O16 2.6(6) . . . . ?
C63 C13 Si3 O4 124.1(6) . . . . ?
C14 C24 C34 C44 -0.6(13) . . . . ?
C14 Si4 O5 SiA -130.7(9) . . . . ?
C24 C14 C64 C54 -1.2(10) . . . . ?
C24 C14 Si4 O8 -122.5(6) . . . . ?
C24 C14 Si4 O9 118.4(6) . . . . ?
C24 C14 Si4 O5 -1.9(7) . . . . ?
C24 C34 C44 C54 0.9(13) . . . . ?
C34 C44 C54 C64 -1.3(12) . . . . ?
C44 C54 C64 C14 1.5(11) . . . . ?
C64 C14 C24 C34 0.7(11) . . . . ?
C64 C14 Si4 O8 60.6(6) . . . . ?
C64 C14 Si4 O9 -58.5(6) . . . . ?
C64 C14 Si4 O5 -178.8(5) . . . . ?
C17 C27 C37 C47 -2.6(13) . . . . ?
C17 Si7 O13 SiB 125.7(14) . . . . ?
C27 C17 C67 C57 1.0(11) . . . . ?
C27 C17 Si7 O11 8.3(7) . . . . ?
C27 C17 Si7 O14 127.9(6) . . . . ?
C27 C17 Si7 O13 -112.0(6) . . . . ?
C27 C37 C47 C57 2.8(13) . . . . ?
C37 C47 C57 C67 -1.2(13) . . . . ?
C47 C57 C67 C17 -0.8(12) . . . . ?
C67 C17 C27 C37 0.7(11) . . . . ?
C67 C17 Si7 O11 -174.1(5) . . . . ?
C67 C17 Si7 O14 -54.4(6) . . . . ?
C67 C17 Si7 O13 65.6(6) . . . . ?
Si3 C13 C23 C33 -178.7(6) . . . . ?
Si3 C13 C63 C53 179.3(6) . . . . ?
Si3 O4 SiA O5 -38.5(10) . . . . ?
Si3 O4 SiA C0A -159.3(10) . . . . ?
Si3 O4 SiA C1A 78.5(10) . . . . ?
Si4 C14 C24 C34 -176.2(7) . . . . ?
Si4 C14 C64 C54 175.8(6) . . . . ?
Si4 O5 SiA O4 -24.8(11) . . . . ?
Si4 O5 SiA C0A 95.7(11) . . . . ?
Si4 O5 SiA C1A -144.7(11) . . . . ?
O4 SiA C1A C2A -65.0(17) . . . . ?
O4 SiA C1A' C2A' -59(3) . . . . ?
O5 SiA C1A C2A 54.0(17) . . . . ?
O5 SiA C1A' C2A' 70(3) . . . . ?
C0A SiA C1A C2A 173.3(14) . . . . ?
C0A SiA C1A' C2A' -175(3) . . . . ?
Si1 C11 C21 C31 177.3(6) . . . . ?
Si1 C11 C61 C51 -176.9(5) . . . . ?
Si1 O12 SiB O13 50.4(8) . . . . ?
Si1 O12 SiB C0B -70.4(9) . . . . ?
Si1 O12 SiB C1B 159.9(9) . . . . ?
Si1 O12 SiB C1B' 178.3(18) . . . . ?
Si7 C17 C27 C37 178.4(7) . . . . ?
Si7 C17 C67 C57 -176.7(6) . . . . ?
Si7 O13 SiB O12 38.5(16) . . . . ?
Si7 O13 SiB C0B 157.9(15) . . . . ?
Si7 O13 SiB C1B -67.3(16) . . . . ?
Si7 O13 SiB C1B' -96(2) . . . . ?
O12 SiB C1B C2B -62.1(19) . . . . ?
O12 SiB C1B' C2B' 67(5) . . . . ?
O13 SiB C1B C2B 52(2) . . . . ?
O13 SiB C1B' C2B' -164(4) . . . . ?
SiA C1A C2A C3A -167.7(15) . . . . ?
C1A C2A C3A O1A 175(2) . . . . ?
SiB C1B C2B C3B 171.0(16) . . . . ?
SiB C1B' C2B' C3B' -177(4) . . . . ?
C0B SiB C1B C2B 179.2(16) . . . . ?
C65 C55 C45 C35 14(3) . . . . ?
C65 C55 C45' C35' -12(4) . . . . ?
C55 C65 C15 Si5 177.3(9) . . . . ?
C55 C65 C15 C25 14.8(17) . . . . ?
C55 C65 C15 C25' -17.4(19) . . . . ?
C55 C45 C35 C25 -9(4) . . . . ?
C55 C45' C35' C25' 5(5) . . . . ?
C35 C25 C15 Si5 -173.4(19) . . . . ?
C35 C25 C15 C65 -10(3) . . . . ?
C18 Si8 O9 Si4 169.0(7) . . . . ?
C18 Si8 O10 Si2 155.1(10) . . . . ?
C18 Si8 O14 Si7 166.4(7) . . . . ?
C18 C68 C58 C48 0.0 . . . . ?
C18 C28' C38' C48' -9(3) . . . . ?
C68 C18 C28 C38 0.0 . . . . ?
C68 C58 C48 C38 0.0 . . . . ?
C58 C48 C38 C28 0.0 . . . . ?
C48 C38 C28 C18 0.0 . . . . ?
C28 C18 C68 C58 0.0 . . . . ?
C26 C36 C46 C56 -3(3) . . . . ?
C36 C26 C16 Si6 -177.3(17) . . . . ?
C36 C26 C16 C66 -1(3) . . . . ?
C36 C46 C56 C66 9(3) . . . . ?
C56 C66 C16 Si6 -176.8(14) . . . . ?
C56 C66 C16 C26 7(3) . . . . ?
C1B C2B C3B O1B 172(2) . . . . ?
O1A' C3A' C2A' C1A' 80(6) . . . . ?
C28' C18 C68' C58' -2(5) . . . . ?
C28' C38' C48' C58' 9(4) . . . . ?
C38' C48' C58' C68' -6(5) . . . . ?
C48' C58' C68' C18 2(6) . . . . ?
C66' C56' C46' C36' 0.0 . . . . ?
C56' C66' C16 Si6 -169.0(9) . . . . ?
C56' C66' C16 C26' 0.0 . . . . ?
C56' C46' C36' C26' 0.0 . . . . ?
C46' C36' C26' C16 0.0 . . . . ?
C36' C26' C16 Si6 168.7(9) . . . . ?
C36' C26' C16 C66' 0.0 . . . . ?
C16 Si6 O18 Si5 -118.2(8) . . . . ?
C16 Si6 O6 Si1 -149.2(6) . . . . ?
C16 Si6 O15 Si3 -155.6(5) . . . . ?
C16 C66 C56 C46 -11(3) . . . . ?
C16 C26 C36 C46 0(4) . . . . ?
C16 C66' C56' C46' 0.0 . . . . ?
C3A' C2A' C1A' SiA -176(3) . . . . ?
C1B' C2B' C3B' O1B' 56(9) . . . . ?
C45' C35' C25' C15 -3(4) . . . . ?
C35' C25' C15 Si5 176(2) . . . . ?
C35' C25' C15 C65 9(3) . . . . ?
C15 Si5 O18 Si6 111.0(8) . . . . ?
C15 Si5 O8 Si4 100.4(7) . . . . ?
C15 Si5 O11 Si7 -169.7(9) . . . . ?
C15 C65 C55 C45 -17(2) . . . . ?
C15 C65 C55 C45' 18(2) . . . . ?
C15 C25 C35 C45 8(4) . . . . ?
C68' C18 C28' C38' 5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aw1-t_100_slep
_database_code_depnum_ccdc_archive 'CCDC 2158322'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University Of Wroclaw, Department Of Chemistry
Poland
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H64 O18 Si10'
_chemical_formula_sum            'C58 H64 O18 Si10'
_chemical_formula_weight         1329.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.019(2)
_cell_length_b                   24.275(3)
_cell_length_c                   25.908(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6301.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35559
_cell_measurement_theta_min      1.7750
_cell_measurement_theta_max      29.8460

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            89692
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         30.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17429
_reflns_number_gt                14381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+0.1932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17429
_refine_ls_number_parameters     898
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1618
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si2 Si 0.33445(10) 0.42573(4) 0.34331(4) 0.0403(2) Uani 1 1 d . . . . .
Si5 Si 0.12798(10) 0.43589(4) 0.17336(4) 0.0402(2) Uani 1 1 d D . . . .
Si6 Si 0.12229(10) 0.32660(4) 0.23905(4) 0.0412(2) Uani 1 1 d . . . . .
Si8 Si 0.34454(11) 0.53581(4) 0.27784(4) 0.0455(2) Uani 1 1 d . . . . .
O1 O 0.1513(3) 0.37631(10) 0.19934(10) 0.0422(5) Uani 1 1 d . . . . .
O6 O 0.2646(3) 0.30541(12) 0.26073(14) 0.0586(8) Uani 1 1 d . . . . .
O7 O 0.4080(3) 0.38147(11) 0.30675(12) 0.0528(7) Uani 1 1 d . . . . .
O8 O 0.0559(3) 0.47630(10) 0.21440(11) 0.0477(6) Uani 1 1 d . . . . .
O9 O 0.1904(4) 0.55081(14) 0.26662(16) 0.0680(10) Uani 1 1 d . . . . .
O10 O 0.3476(3) 0.48515(11) 0.31789(11) 0.0493(6) Uani 1 1 d . . . . .
O11 O 0.2721(3) 0.46092(13) 0.15866(12) 0.0575(7) Uani 1 1 d . . . . .
O14 O 0.4168(4) 0.51901(17) 0.22427(13) 0.0726(10) Uani 1 1 d . . . . .
O15 O 0.0335(3) 0.34873(13) 0.28662(11) 0.0553(7) Uani 1 1 d . . . . .
O16 O 0.1773(3) 0.41137(14) 0.34823(13) 0.0554(7) Uani 1 1 d . . . . .
C11 C 0.4910(4) 0.26973(14) 0.31448(15) 0.0424(7) Uani 1 1 d . . . . .
C12 C 0.6056(4) 0.24286(19) 0.2994(2) 0.0596(11) Uani 1 1 d . . . . .
H12 H 0.6496 0.2539 0.2686 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6583(5) 0.1994(2) 0.3289(2) 0.0720(14) Uani 1 1 d . . . . .
H13 H 0.7374 0.1811 0.3181 0.086 Uiso 1 1 calc R U . . .
C14 C 0.5948(6) 0.18363(18) 0.3733(2) 0.0661(13) Uani 1 1 d . . . . .
H14 H 0.6305 0.1544 0.3934 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4805(6) 0.20944(18) 0.38896(18) 0.0642(13) Uani 1 1 d . . . . .
H15 H 0.4363 0.1975 0.4194 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4288(5) 0.25301(16) 0.36060(17) 0.0524(9) Uani 1 1 d . . . . .
H16 H 0.3511 0.2716 0.3724 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4107(5) 0.42570(18) 0.40794(17) 0.0545(9) Uani 1 1 d . U . A 1
C22 C 0.5092(7) 0.3890(2) 0.4222(3) 0.0822(16) Uani 1 1 d . U . A 1
H22 H 0.5443 0.3636 0.3978 0.099 Uiso 1 1 calc R U . A 1
C23 C 0.5576(9) 0.3898(3) 0.4738(3) 0.103(2) Uani 1 1 d . U . A 1
H23 H 0.6197 0.3626 0.4848 0.124 Uiso 1 1 calc R U . A 1
C24 C 0.5153(9) 0.4294(3) 0.5075(3) 0.099(2) Uani 1 1 d . U . A 1
H24 H 0.5489 0.4292 0.5418 0.119 Uiso 1 1 calc R U . A 1
C25 C 0.4258(8) 0.4695(4) 0.4934(3) 0.0975(19) Uani 1 1 d . U . A 1
H25 H 0.4028 0.4985 0.5163 0.117 Uiso 1 1 calc R U . A 1
C26 C 0.3699(6) 0.4659(3) 0.4440(2) 0.0784(14) Uani 1 1 d . U . A 1
H26 H 0.3022 0.4914 0.4345 0.094 Uiso 1 1 calc R U . A 1
C31 C 0.0001(4) 0.33537(13) 0.39405(14) 0.0409(7) Uani 1 1 d . . . . .
C32 C -0.1226(6) 0.3083(2) 0.39631(18) 0.0631(12) Uani 1 1 d . . . . .
H32 H -0.1884 0.3151 0.3707 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1481(8) 0.2720(2) 0.4356(2) 0.0784(17) Uani 1 1 d . . . . .
H33 H -0.2321 0.2538 0.4366 0.094 Uiso 1 1 calc R U . . .
C34 C -0.0587(10) 0.2613(2) 0.47246(19) 0.086(2) Uani 1 1 d . . . . .
H34 H -0.0790 0.2360 0.4993 0.104 Uiso 1 1 calc R U . . .
C35 C 0.0604(8) 0.2868(3) 0.4711(2) 0.0819(18) Uani 1 1 d . . . . .
H35 H 0.1240 0.2794 0.4973 0.098 Uiso 1 1 calc R U . . .
C36 C 0.0921(5) 0.3237(2) 0.43207(16) 0.0586(10) Uani 1 1 d . . . . .
H36 H 0.1773 0.3409 0.4316 0.070 Uiso 1 1 calc R U . . .
C41 C -0.0160(4) 0.58945(13) 0.20299(14) 0.0389(7) Uani 1 1 d . . . . .
C42 C -0.1245(4) 0.62241(18) 0.21637(18) 0.0551(9) Uani 1 1 d . . . . .
H42 H -0.1725 0.6146 0.2471 0.066 Uiso 1 1 calc R U . . .
C43 C -0.1639(6) 0.6663(2) 0.1859(2) 0.0681(13) Uani 1 1 d . . . . .
H43 H -0.2381 0.6883 0.1956 0.082 Uiso 1 1 calc R U . . .
C44 C -0.0936(6) 0.67772(18) 0.14083(18) 0.0614(11) Uani 1 1 d . . . . .
H44 H -0.1203 0.7077 0.1196 0.074 Uiso 1 1 calc R U . . .
C45 C 0.0117(5) 0.64671(17) 0.12701(17) 0.0551(10) Uani 1 1 d . . . . .
H45 H 0.0588 0.6550 0.0961 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0525(4) 0.60242(16) 0.15764(16) 0.0490(8) Uani 1 1 d . . . . .
H46 H 0.1274 0.5810 0.1476 0.059 Uiso 1 1 calc R U . . .
C51 C 0.0217(6) 0.4269(2) 0.1159(2) 0.0467(12) Uani 0.774(11) 1 d D U P B 1
C52 C -0.0936(8) 0.4582(3) 0.1068(3) 0.0562(15) Uani 0.774(11) 1 d . U P B 1
H52 H -0.1186 0.4859 0.1308 0.067 Uiso 0.774(11) 1 calc R U P B 1
C53 C -0.1734(10) 0.4493(3) 0.0625(3) 0.0689(18) Uani 0.774(11) 1 d . U P B 1
H53 H -0.2523 0.4702 0.0570 0.083 Uiso 0.774(11) 1 calc R U P B 1
C54 C -0.1342(10) 0.4094(4) 0.0273(3) 0.080(2) Uani 0.774(11) 1 d . U P B 1
H54 H -0.1834 0.4050 -0.0038 0.097 Uiso 0.774(11) 1 calc R U P B 1
C55 C -0.0271(11) 0.3766(4) 0.0362(3) 0.091(3) Uani 0.774(11) 1 d . U P B 1
H55 H -0.0068 0.3473 0.0132 0.109 Uiso 0.774(11) 1 calc R U P B 1
C56 C 0.0539(10) 0.3860(4) 0.0797(3) 0.077(2) Uani 0.774(11) 1 d . U P B 1
H56 H 0.1317 0.3642 0.0846 0.092 Uiso 0.774(11) 1 calc R U P B 1
C51X C 0.059(2) 0.4386(8) 0.1074(3) 0.056(5) Uiso 0.226(11) 1 d DG U P B 2
C52X C -0.065(2) 0.4628(9) 0.1005(5) 0.053(5) Uiso 0.226(11) 1 d G U P B 2
H52X H -0.1051 0.4830 0.1279 0.064 Uiso 0.226(11) 1 calc R U P B 2
C53X C -0.1312(17) 0.4576(10) 0.0536(7) 0.076(6) Uiso 0.226(11) 1 d G U P B 2
H53X H -0.2162 0.4742 0.0489 0.092 Uiso 0.226(11) 1 calc R U P B 2
C54X C -0.073(2) 0.4282(10) 0.0135(5) 0.083(6) Uiso 0.226(11) 1 d G U P B 2
H54X H -0.1179 0.4246 -0.0185 0.099 Uiso 0.226(11) 1 calc R U P B 2
C55X C 0.052(2) 0.4039(9) 0.0204(5) 0.097(6) Uiso 0.226(11) 1 d G U P B 2
H55X H 0.0916 0.3838 -0.0070 0.117 Uiso 0.226(11) 1 calc R U P B 2
C56X C 0.1177(19) 0.4091(9) 0.0673(6) 0.079(6) Uiso 0.226(11) 1 d G U P B 2
H56X H 0.2027 0.3926 0.0720 0.094 Uiso 0.226(11) 1 calc R U P B 2
C61 C 0.0351(4) 0.26882(16) 0.20735(18) 0.0521(9) Uani 1 1 d . . . . .
C62 C 0.0760(9) 0.2506(3) 0.1594(3) 0.104(3) Uani 1 1 d . . . . .
H62 H 0.1456 0.2688 0.1413 0.125 Uiso 1 1 calc R U . . .
C63 C 0.0124(13) 0.2048(4) 0.1382(4) 0.145(5) Uani 1 1 d . . . . .
H63 H 0.0438 0.1908 0.1062 0.174 Uiso 1 1 calc R U . . .
C64 C -0.0892(10) 0.1801(3) 0.1607(4) 0.111(3) Uani 1 1 d . . . . .
H64 H -0.1352 0.1513 0.1433 0.133 Uiso 1 1 calc R U . . .
C65 C -0.1280(6) 0.1958(2) 0.2085(3) 0.0747(15) Uani 1 1 d . . . . .
H65 H -0.1979 0.1768 0.2257 0.090 Uiso 1 1 calc R U . . .
C66 C -0.0638(5) 0.24038(18) 0.2322(2) 0.0626(11) Uani 1 1 d . . . . .
H66 H -0.0893 0.2510 0.2661 0.075 Uiso 1 1 calc R U . . .
C71 C 0.4819(4) 0.52415(14) 0.11896(16) 0.0476(8) Uani 1 1 d . . . . .
C72 C 0.4071(6) 0.52872(19) 0.07369(18) 0.0644(12) Uani 1 1 d . . . . .
H72 H 0.3233 0.5106 0.0711 0.077 Uiso 1 1 calc R U . . .
C73 C 0.4544(8) 0.5597(3) 0.0323(2) 0.087(2) Uani 1 1 d . . . . .
H73 H 0.4017 0.5633 0.0020 0.104 Uiso 1 1 calc R U . . .
C74 C 0.5780(7) 0.5853(2) 0.0350(2) 0.0753(16) Uani 1 1 d . . . . .
H74 H 0.6122 0.6050 0.0062 0.090 Uiso 1 1 calc R U . . .
C75 C 0.6491(5) 0.58190(19) 0.0794(2) 0.0689(14) Uani 1 1 d . . . . .
H75 H 0.7323 0.6005 0.0819 0.083 Uiso 1 1 calc R U . . .
C76 C 0.6023(5) 0.55134(18) 0.1219(2) 0.0584(10) Uani 1 1 d . . . . .
H76 H 0.6537 0.5495 0.1527 0.070 Uiso 1 1 calc R U . . .
C81 C 0.4340(4) 0.59484(15) 0.30624(17) 0.0495(9) Uani 1 1 d . . . . .
C82 C 0.5158(6) 0.62959(18) 0.2779(2) 0.0645(11) Uani 1 1 d . . . . .
H82 H 0.5249 0.6234 0.2419 0.077 Uiso 1 1 calc R U . . .
C83 C 0.5838(7) 0.6723(2) 0.2999(3) 0.0771(15) Uani 1 1 d . . . . .
H83 H 0.6374 0.6957 0.2790 0.093 Uiso 1 1 calc R U . . .
C84 C 0.5747(8) 0.6814(3) 0.3522(3) 0.0908(19) Uani 1 1 d . . . . .
H84 H 0.6248 0.7102 0.3679 0.109 Uiso 1 1 calc R U . . .
C85 C 0.4942(10) 0.6492(3) 0.3810(3) 0.111(3) Uani 1 1 d . U . . .
H85 H 0.4830 0.6569 0.4167 0.134 Uiso 1 1 calc R U . . .
C86 C 0.4264(8) 0.6043(3) 0.3587(2) 0.0845(18) Uani 1 1 d . . . . .
H86 H 0.3752 0.5803 0.3799 0.101 Uiso 1 1 calc R U . . .
Si3 Si 0.03523(9) 0.38271(4) 0.34013(4) 0.0405(2) Uani 0.688(4) 1 d D U P C 1
Si4 Si 0.04546(10) 0.53390(4) 0.24545(4) 0.0399(2) Uani 0.688(4) 1 d D U P C 1
SiA Si -0.1408(2) 0.48854(9) 0.33063(12) 0.0570(6) Uani 0.688(4) 1 d D U P C 1
O4 O -0.0848(5) 0.42639(17) 0.3331(3) 0.0502(17) Uani 0.688(4) 1 d D U P C 1
O5 O -0.0513(10) 0.5292(2) 0.2952(3) 0.0532(18) Uani 0.688(4) 1 d D U P C 1
O1A O -0.0622(16) 0.5909(7) 0.4570(5) 0.190(6) Uani 0.688(4) 1 d D U P C 1
O2A O 0.079(3) 0.6658(9) 0.5094(8) 0.271(10) Uani 0.688(4) 1 d D U P C 1
H2A H 0.0453 0.6815 0.5352 0.407 Uiso 0.688(4) 1 calc R U P C 1
C0A C -0.3196(7) 0.4857(8) 0.3120(8) 0.173(7) Uani 0.688(4) 1 d D U P C 1
H0AA H -0.3313 0.4590 0.2840 0.259 Uiso 0.688(4) 1 calc R U P C 1
H0AB H -0.3487 0.5221 0.3004 0.259 Uiso 0.688(4) 1 calc R U P C 1
H0AC H -0.3731 0.4743 0.3418 0.259 Uiso 0.688(4) 1 calc R U P C 1
C1A C -0.108(2) 0.5158(6) 0.3977(3) 0.155(6) Uani 0.688(4) 1 d D U P C 1
H1AA H -0.1823 0.5033 0.4201 0.186 Uiso 0.688(4) 1 calc R U P C 1
H1AB H -0.0258 0.4982 0.4106 0.186 Uiso 0.688(4) 1 calc R U P C 1
C2A C -0.094(3) 0.5775(6) 0.4051(6) 0.201(6) Uani 0.688(4) 1 d D U P C 1
H2AA H -0.0219 0.5914 0.3822 0.241 Uiso 0.688(4) 1 calc R U P C 1
H2AB H -0.1778 0.5960 0.3952 0.241 Uiso 0.688(4) 1 calc R U P C 1
C3A C 0.0743(17) 0.5834(9) 0.4703(8) 0.182(8) Uani 0.688(4) 1 d D U P C 1
H3AA H 0.1311 0.5999 0.4431 0.218 Uiso 0.688(4) 1 calc R U P C 1
H3AB H 0.0943 0.5435 0.4719 0.218 Uiso 0.688(4) 1 calc R U P C 1
C4A C 0.108(3) 0.6098(9) 0.5219(7) 0.40(3) Uani 0.688(4) 1 d D U P C 1
H4AA H 0.0512 0.5958 0.5502 0.477 Uiso 0.688(4) 1 calc R U P C 1
H4AB H 0.2036 0.6046 0.5311 0.477 Uiso 0.688(4) 1 calc R U P C 1
Si3' Si 0.03523(9) 0.38271(4) 0.34013(4) 0.0405(2) Uani 0.312(4) 1 d D U P C 2
Si4' Si 0.04546(10) 0.53390(4) 0.24545(4) 0.0399(2) Uani 0.312(4) 1 d D U P C 2
SiA' Si -0.0904(8) 0.4973(3) 0.3477(2) 0.0690(16) Uani 0.312(4) 1 d D U P C 2
O4' O -0.0629(15) 0.4334(5) 0.3486(6) 0.047(3) Uani 0.312(4) 1 d D U P C 2
O5' O -0.064(2) 0.5167(7) 0.2879(6) 0.056(4) Uani 0.312(4) 1 d D U P C 2
O1A' O -0.184(4) 0.5672(14) 0.4368(13) 0.200 Uiso 0.312(4) 1 d D U P C 2
O2A' O -0.123(4) 0.6906(14) 0.4968(14) 0.200 Uiso 0.312(4) 1 d D U P C 2
H2A' H -0.1521 0.6982 0.4673 0.300 Uiso 0.312(4) 1 calc R U P C 2
C0A' C 0.032(3) 0.5253(12) 0.3945(9) 0.114(8) Uiso 0.312(4) 1 d D . P C 2
H0AD H 0.0919 0.5511 0.3769 0.171 Uiso 0.312(4) 1 calc R U P C 2
H0AE H 0.0846 0.4950 0.4092 0.171 Uiso 0.312(4) 1 calc R U P C 2
H0AF H -0.0153 0.5445 0.4223 0.171 Uiso 0.312(4) 1 calc R U P C 2
C1A' C -0.2653(15) 0.5123(10) 0.3668(8) 0.092(6) Uiso 0.312(4) 1 d D . P C 2
H1AC H -0.3050 0.5344 0.3386 0.111 Uiso 0.312(4) 1 calc R U P C 2
H1AD H -0.3132 0.4766 0.3672 0.111 Uiso 0.312(4) 1 calc R U P C 2
C2A' C -0.299(4) 0.5411(18) 0.4163(13) 0.200 Uiso 0.312(4) 1 d D U P C 2
H2AC H -0.3696 0.5688 0.4099 0.240 Uiso 0.312(4) 1 calc R U P C 2
H2AD H -0.3340 0.5140 0.4415 0.240 Uiso 0.312(4) 1 calc R U P C 2
C3A' C -0.212(3) 0.6208(13) 0.4563(13) 0.200 Uiso 0.312(4) 1 d D U P C 2
H3AC H -0.3093 0.6241 0.4632 0.240 Uiso 0.312(4) 1 calc R U P C 2
H3AD H -0.1884 0.6487 0.4300 0.240 Uiso 0.312(4) 1 calc R U P C 2
C4A' C -0.135(6) 0.6325(15) 0.5058(15) 0.200 Uiso 0.312(4) 1 d D U P C 2
H4AC H -0.1875 0.6240 0.5373 0.240 Uiso 0.312(4) 1 calc R U P C 2
H4AD H -0.0480 0.6135 0.5070 0.240 Uiso 0.312(4) 1 calc R U P C 2
Si1 Si 0.41517(10) 0.32442(4) 0.27512(4) 0.0409(2) Uani 0.688(4) 1 d D U P C 1
Si7 Si 0.42023(12) 0.48224(4) 0.17313(4) 0.0471(2) Uani 0.688(4) 1 d D U P C 1
SiB Si 0.5899(2) 0.37500(8) 0.18998(9) 0.0487(5) Uani 0.688(4) 1 d D U P C 1
O12 O 0.4957(12) 0.3324(3) 0.2215(3) 0.057(2) Uani 0.688(4) 1 d D U P C 1
O13 O 0.5248(7) 0.43549(18) 0.1912(3) 0.0681(18) Uani 0.688(4) 1 d D U P C 1
O1B O 0.6363(15) 0.2936(5) 0.0558(4) 0.153(4) Uani 0.688(4) 1 d D U P C 1
O2B O 0.739(2) 0.3012(10) -0.0429(8) 0.305(11) Uani 0.688(4) 1 d D U P C 1
H2B H 0.6711 0.3212 -0.0430 0.458 Uiso 0.688(4) 1 calc R U P C 1
C0B C 0.7588(6) 0.3778(4) 0.2191(4) 0.095(3) Uani 0.688(4) 1 d D . P C 1
H0BA H 0.7861 0.4163 0.2232 0.143 Uiso 0.688(4) 1 calc R U P C 1
H0BB H 0.8224 0.3587 0.1966 0.143 Uiso 0.688(4) 1 calc R U P C 1
H0BC H 0.7571 0.3598 0.2530 0.143 Uiso 0.688(4) 1 calc R U P C 1
C1B C 0.5773(14) 0.3516(4) 0.12082(18) 0.109(4) Uani 0.688(4) 1 d D . P C 1
H1BA H 0.4826 0.3439 0.1126 0.131 Uiso 0.688(4) 1 calc R U P C 1
H1BB H 0.6075 0.3818 0.0980 0.131 Uiso 0.688(4) 1 calc R U P C 1
C2B C 0.660(2) 0.3005(7) 0.1096(4) 0.163(6) Uani 0.688(4) 1 d D U P C 1
H2BA H 0.7554 0.3067 0.1170 0.195 Uiso 0.688(4) 1 calc R U P C 1
H2BB H 0.6275 0.2684 0.1296 0.195 Uiso 0.688(4) 1 calc R U P C 1
C3B C 0.724(3) 0.2551(11) 0.0324(8) 0.212(8) Uani 0.688(4) 1 d D U P C 1
H3BA H 0.7126 0.2190 0.0496 0.254 Uiso 0.688(4) 1 calc R U P C 1
H3BB H 0.8171 0.2673 0.0385 0.254 Uiso 0.688(4) 1 calc R U P C 1
C4B C 0.705(3) 0.2472(9) -0.0254(8) 0.198(8) Uani 0.688(4) 1 d D U P C 1
H4BA H 0.7654 0.2188 -0.0394 0.238 Uiso 0.688(4) 1 calc R U P C 1
H4BB H 0.6112 0.2377 -0.0340 0.238 Uiso 0.688(4) 1 calc R U P C 1
Si1' Si 0.41517(10) 0.32442(4) 0.27512(4) 0.0409(2) Uani 0.312(4) 1 d D U P C 2
Si7' Si 0.42023(12) 0.48224(4) 0.17313(4) 0.0471(2) Uani 0.312(4) 1 d D U P C 2
SiB' Si 0.5400(6) 0.3623(2) 0.1690(2) 0.0567(11) Uani 0.312(4) 1 d D U P C 2
O12' O 0.511(3) 0.3348(7) 0.2260(6) 0.047(4) Uani 0.312(4) 1 d D U P C 2
O13' O 0.5075(13) 0.4257(4) 0.1698(4) 0.044(2) Uani 0.312(4) 1 d D U P C 2
O1B' O 0.727(3) 0.2929(14) 0.0766(11) 0.172(6) Uiso 0.312(4) 1 d D U P C 2
O2B' O 0.843(7) 0.212(3) -0.029(2) 0.32(3) Uiso 0.312(4) 1 d D . P C 2
H2B' H 0.9130 0.2183 -0.0122 0.483 Uiso 0.312(4) 1 calc R U P C 2
C0B' C 0.424(3) 0.3331(11) 0.1199(9) 0.115(8) Uiso 0.312(4) 1 d D . P C 2
H0BD H 0.4270 0.3556 0.0885 0.172 Uiso 0.312(4) 1 calc R U P C 2
H0BE H 0.3328 0.3329 0.1337 0.172 Uiso 0.312(4) 1 calc R U P C 2
H0BF H 0.4508 0.2953 0.1116 0.172 Uiso 0.312(4) 1 calc R U P C 2
C1B' C 0.7153(13) 0.3490(8) 0.1520(8) 0.084(5) Uiso 0.312(4) 1 d D . P C 2
H1BC H 0.7407 0.3796 0.1288 0.101 Uiso 0.312(4) 1 calc R U P C 2
H1BD H 0.7658 0.3549 0.1843 0.101 Uiso 0.312(4) 1 calc R U P C 2
C2B' C 0.776(4) 0.2988(12) 0.1282(11) 0.177(9) Uiso 0.312(4) 1 d D U P C 2
H2BC H 0.8746 0.3023 0.1277 0.212 Uiso 0.312(4) 1 calc R U P C 2
H2BD H 0.7528 0.2658 0.1488 0.212 Uiso 0.312(4) 1 calc R U P C 2
C3B' C 0.798(6) 0.253(2) 0.0474(17) 0.213(10) Uiso 0.312(4) 1 d D U P C 2
H3BC H 0.8257 0.2233 0.0715 0.256 Uiso 0.312(4) 1 calc R U P C 2
H3BD H 0.8800 0.2705 0.0344 0.256 Uiso 0.312(4) 1 calc R U P C 2
C4B' C 0.730(6) 0.225(2) 0.002(2) 0.206(9) Uiso 0.312(4) 1 d D U P C 2
H4BC H 0.6801 0.1917 0.0123 0.248 Uiso 0.312(4) 1 calc R U P C 2
H4BD H 0.6687 0.2506 -0.0165 0.248 Uiso 0.312(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Si2 O10 1.591(3) . ?
Si2 O7 1.611(3) . ?
Si2 O16 1.618(3) . ?
Si2 C21 1.840(4) . ?
Si5 O1 1.612(3) . ?
Si5 O11 1.612(3) . ?
Si5 O8 1.617(3) . ?
Si5 C51 1.843(5) . ?
Si5 C51X 1.843(5) . ?
Si6 O1 1.612(3) . ?
Si6 O15 1.612(3) . ?
Si6 O6 1.617(3) . ?
Si6 C61 1.845(4) . ?
Si8 O10 1.609(3) . ?
Si8 O9 1.613(3) . ?
Si8 O14 1.617(4) . ?
Si8 C81 1.843(4) . ?
O6 Si1' 1.621(3) . ?
O6 Si1 1.621(3) . ?
O7 Si1' 1.611(3) . ?
O7 Si1 1.611(3) . ?
O8 Si4' 1.616(3) . ?
O8 Si4 1.616(3) . ?
O9 Si4' 1.606(3) . ?
O9 Si4 1.606(3) . ?
O11 Si7' 1.616(3) . ?
O11 Si7 1.616(3) . ?
O14 Si7' 1.598(4) . ?
O14 Si7 1.598(4) . ?
O15 Si3' 1.613(3) . ?
O15 Si3 1.613(3) . ?
O16 Si3' 1.598(3) . ?
O16 Si3 1.598(3) . ?
C11 C12 1.376(6) . ?
C11 C16 1.407(6) . ?
C11 Si1' 1.838(4) . ?
C11 Si1 1.838(4) . ?
C12 C13 1.406(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.380(7) . ?
C21 C26 1.412(8) . ?
C22 C23 1.421(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.379(6) . ?
C31 C32 1.396(6) . ?
C31 Si3' 1.843(4) . ?
C31 Si3 1.843(4) . ?
C32 C33 1.371(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.335(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.345(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.393(5) . ?
C41 C46 1.397(5) . ?
C41 Si4' 1.846(3) . ?
C41 Si4 1.846(3) . ?
C42 C43 1.384(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.345(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.403(9) . ?
C51 C56 1.405(8) . ?
C52 C53 1.414(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.356(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.406(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51X C52X 1.3900 . ?
C51X C56X 1.3900 . ?
C52X C53X 1.3900 . ?
C52X H52X 0.9500 . ?
C53X C54X 1.3900 . ?
C53X H53X 0.9500 . ?
C54X C55X 1.3900 . ?
C54X H54X 0.9500 . ?
C55X C56X 1.3900 . ?
C55X H55X 0.9500 . ?
C56X H56X 0.9500 . ?
C61 C66 1.369(6) . ?
C61 C62 1.380(8) . ?
C62 C63 1.395(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.317(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.401(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.377(6) . ?
C71 C72 1.396(7) . ?
C71 Si7' 1.840(4) . ?
C71 Si7 1.840(4) . ?
C72 C73 1.393(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.355(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.409(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.381(7) . ?
C81 C82 1.387(7) . ?
C82 C83 1.365(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.378(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.349(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.409(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
Si3 O4 1.613(2) . ?
Si4 O5 1.616(2) . ?
SiA O4 1.611(2) . ?
SiA O5 1.620(2) . ?
SiA C0A 1.857(3) . ?
SiA C1A 1.888(3) . ?
O1A C2A 1.420(3) . ?
O1A C3A 1.422(3) . ?
O2A C4A 1.431(3) . ?
O2A H2A 0.8400 . ?
C0A H0AA 0.9800 . ?
C0A H0AB 0.9800 . ?
C0A H0AC 0.9800 . ?
C1A C2A 1.517(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.521(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
Si3' O4' 1.590(9) . ?
Si4' O5' 1.612(10) . ?
SiA' O4' 1.575(9) . ?
SiA' O5' 1.639(11) . ?
SiA' C0A' 1.855(13) . ?
SiA' C1A' 1.857(12) . ?
O1A' C2A' 1.419(14) . ?
O1A' C3A' 1.424(14) . ?
O2A' C4A' 1.435(14) . ?
O2A' H2A' 0.8400 . ?
C0A' H0AD 0.9800 . ?
C0A' H0AE 0.9800 . ?
C0A' H0AF 0.9800 . ?
C1A' C2A' 1.500(14) . ?
C1A' H1AC 0.9900 . ?
C1A' H1AD 0.9900 . ?
C2A' H2AC 0.9900 . ?
C2A' H2AD 0.9900 . ?
C3A' C4A' 1.525(14) . ?
C3A' H3AC 0.9900 . ?
C3A' H3AD 0.9900 . ?
C4A' H4AC 0.9900 . ?
C4A' H4AD 0.9900 . ?
Si1 O12 1.618(3) . ?
Si7 O13 1.614(2) . ?
SiB O13 1.607(2) . ?
SiB O12 1.621(3) . ?
SiB C0B 1.854(3) . ?
SiB C1B 1.884(3) . ?
O1B C3B 1.420(3) . ?
O1B C2B 1.422(3) . ?
O2B C4B 1.429(3) . ?
O2B H2B 0.8400 . ?
C0B H0BA 0.9800 . ?
C0B H0BB 0.9800 . ?
C0B H0BC 0.9800 . ?
C1B C2B 1.517(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.520(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
Si1' O12' 1.611(8) . ?
Si7' O13' 1.631(7) . ?
SiB' O13' 1.573(8) . ?
SiB' O12' 1.648(11) . ?
SiB' C1B' 1.840(12) . ?
SiB' C0B' 1.865(12) . ?
O1B' C3B' 1.424(14) . ?
O1B' C2B' 1.434(14) . ?
O2B' C4B' 1.423(14) . ?
O2B' H2B' 0.8400 . ?
C0B' H0BD 0.9800 . ?
C0B' H0BE 0.9800 . ?
C0B' H0BF 0.9800 . ?
C1B' C2B' 1.495(13) . ?
C1B' H1BC 0.9900 . ?
C1B' H1BD 0.9900 . ?
C2B' H2BC 0.9900 . ?
C2B' H2BD 0.9900 . ?
C3B' C4B' 1.521(14) . ?
C3B' H3BC 0.9900 . ?
C3B' H3BD 0.9900 . ?
C4B' H4BC 0.9900 . ?
C4B' H4BD 0.9900 . ?

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
O10 Si2 O7 108.87(17) . . ?
O10 Si2 O16 108.00(18) . . ?
O7 Si2 O16 110.35(17) . . ?
O10 Si2 C21 110.02(18) . . ?
O7 Si2 C21 110.2(2) . . ?
O16 Si2 C21 109.39(19) . . ?
O1 Si5 O11 107.87(16) . . ?
O1 Si5 O8 109.54(14) . . ?
O11 Si5 O8 109.07(16) . . ?
O1 Si5 C51 108.4(2) . . ?
O11 Si5 C51 111.8(3) . . ?
O8 Si5 C51 110.2(2) . . ?
O1 Si5 C51X 118.2(7) . . ?
O11 Si5 C51X 95.9(7) . . ?
O8 Si5 C51X 114.9(6) . . ?
O1 Si6 O15 109.76(15) . . ?
O1 Si6 O6 107.50(15) . . ?
O15 Si6 O6 109.10(19) . . ?
O1 Si6 C61 111.74(18) . . ?
O15 Si6 C61 109.41(18) . . ?
O6 Si6 C61 109.28(18) . . ?
O10 Si8 O9 107.89(19) . . ?
O10 Si8 O14 110.60(19) . . ?
O9 Si8 O14 109.3(2) . . ?
O10 Si8 C81 109.11(17) . . ?
O9 Si8 C81 111.22(18) . . ?
O14 Si8 C81 108.7(2) . . ?
Si6 O1 Si5 155.74(18) . . ?
Si6 O6 Si1' 144.11(19) . . ?
Si6 O6 Si1 144.11(19) . . ?
Si1' O7 Si2 153.3(2) . . ?
Si1 O7 Si2 153.3(2) . . ?
Si4' O8 Si5 151.73(19) . . ?
Si4 O8 Si5 151.73(19) . . ?
Si4' O9 Si8 150.4(2) . . ?
Si4 O9 Si8 150.4(2) . . ?
Si2 O10 Si8 163.3(2) . . ?
Si5 O11 Si7' 152.7(2) . . ?
Si5 O11 Si7 152.7(2) . . ?
Si7' O14 Si8 149.5(3) . . ?
Si7 O14 Si8 149.5(3) . . ?
Si6 O15 Si3' 145.2(2) . . ?
Si6 O15 Si3 145.2(2) . . ?
Si3' O16 Si2 161.9(2) . . ?
Si3 O16 Si2 161.9(2) . . ?
C12 C11 C16 118.2(4) . . ?
C12 C11 Si1' 122.0(3) . . ?
C16 C11 Si1' 119.7(3) . . ?
C12 C11 Si1 122.0(3) . . ?
C16 C11 Si1 119.7(3) . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 118.4(5) . . ?
C22 C21 Si2 122.7(4) . . ?
C26 C21 Si2 118.8(4) . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 122.1(6) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.5(7) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C25 C26 C21 122.2(6) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C36 C31 C32 117.5(4) . . ?
C36 C31 Si3' 122.9(3) . . ?
C32 C31 Si3' 119.6(3) . . ?
C36 C31 Si3 122.9(3) . . ?
C32 C31 Si3 119.6(3) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 122.1(6) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.1(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.0(5) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 C46 117.6(3) . . ?
C42 C41 Si4' 122.1(3) . . ?
C46 C41 Si4' 120.1(3) . . ?
C42 C41 Si4 122.1(3) . . ?
C46 C41 Si4 120.1(3) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.2(5) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.5(4) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C51 C56 117.4(6) . . ?
C52 C51 Si5 123.2(5) . . ?
C56 C51 Si5 119.4(5) . . ?
C51 C52 C53 121.3(6) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 118.6(7) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C55 C54 C53 121.5(7) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 119.9(8) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 121.1(7) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C52X C51X C56X 120.0 . . ?
C52X C51X Si5 117.9(11) . . ?
C56X C51X Si5 121.1(11) . . ?
C51X C52X C53X 120.0 . . ?
C51X C52X H52X 120.0 . . ?
C53X C52X H52X 120.0 . . ?
C54X C53X C52X 120.0 . . ?
C54X C53X H53X 120.0 . . ?
C52X C53X H53X 120.0 . . ?
C53X C54X C55X 120.0 . . ?
C53X C54X H54X 120.0 . . ?
C55X C54X H54X 120.0 . . ?
C54X C55X C56X 120.0 . . ?
C54X C55X H55X 120.0 . . ?
C56X C55X H55X 120.0 . . ?
C55X C56X C51X 120.0 . . ?
C55X C56X H56X 120.0 . . ?
C51X C56X H56X 120.0 . . ?
C66 C61 C62 118.5(5) . . ?
C66 C61 Si6 121.1(4) . . ?
C62 C61 Si6 120.2(4) . . ?
C61 C62 C63 118.4(7) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C64 C63 C62 122.8(8) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 119.9(7) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 119.2(6) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C61 C66 C65 121.0(5) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C76 C71 C72 118.6(4) . . ?
C76 C71 Si7' 121.1(4) . . ?
C72 C71 Si7' 120.3(3) . . ?
C76 C71 Si7 121.1(4) . . ?
C72 C71 Si7 120.3(3) . . ?
C73 C72 C71 120.5(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.5(6) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 118.9(5) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 121.4(5) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C75 120.0(5) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C86 C81 C82 116.9(4) . . ?
C86 C81 Si8 119.7(4) . . ?
C82 C81 Si8 123.3(4) . . ?
C83 C82 C81 122.4(5) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C84 120.0(6) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 119.4(6) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C84 C85 C86 120.7(7) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C85 120.4(6) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
O16 Si3 O4 113.1(2) . . ?
O16 Si3 O15 110.19(17) . . ?
O4 Si3 O15 103.4(3) . . ?
O16 Si3 C31 109.99(18) . . ?
O4 Si3 C31 110.7(3) . . ?
O15 Si3 C31 109.30(16) . . ?
O9 Si4 O5 106.8(4) . . ?
O9 Si4 O8 109.44(17) . . ?
O5 Si4 O8 112.0(2) . . ?
O9 Si4 C41 108.58(17) . . ?
O5 Si4 C41 109.0(4) . . ?
O8 Si4 C41 110.91(16) . . ?
O4 SiA O5 113.7(4) . . ?
O4 SiA C0A 108.1(6) . . ?
O5 SiA C0A 114.2(8) . . ?
O4 SiA C1A 103.4(6) . . ?
O5 SiA C1A 102.3(6) . . ?
C0A SiA C1A 114.8(9) . . ?
SiA O4 Si3 151.6(4) . . ?
Si4 O5 SiA 145.8(4) . . ?
C2A O1A C3A 114.4(18) . . ?
C4A O2A H2A 109.5 . . ?
SiA C0A H0AA 109.5 . . ?
SiA C0A H0AB 109.5 . . ?
H0AA C0A H0AB 109.5 . . ?
SiA C0A H0AC 109.5 . . ?
H0AA C0A H0AC 109.5 . . ?
H0AB C0A H0AC 109.5 . . ?
C2A C1A SiA 118.6(8) . . ?
C2A C1A H1AA 107.7 . . ?
SiA C1A H1AA 107.7 . . ?
C2A C1A H1AB 107.7 . . ?
SiA C1A H1AB 107.7 . . ?
H1AA C1A H1AB 107.1 . . ?
O1A C2A C1A 111.5(11) . . ?
O1A C2A H2AA 109.3 . . ?
C1A C2A H2AA 109.3 . . ?
O1A C2A H2AB 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
O1A C3A C4A 112.1(18) . . ?
O1A C3A H3AA 109.2 . . ?
C4A C3A H3AA 109.2 . . ?
O1A C3A H3AB 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
O2A C4A C3A 98.8(17) . . ?
O2A C4A H4AA 112.0 . . ?
C3A C4A H4AA 112.0 . . ?
O2A C4A H4AB 112.0 . . ?
C3A C4A H4AB 112.0 . . ?
H4AA C4A H4AB 109.7 . . ?
O4' Si3' O16 101.3(6) . . ?
O4' Si3' O15 120.5(5) . . ?
O16 Si3' O15 110.19(17) . . ?
O4' Si3' C31 105.1(7) . . ?
O16 Si3' C31 109.99(18) . . ?
O15 Si3' C31 109.30(16) . . ?
O9 Si4' O5' 116.8(8) . . ?
O9 Si4' O8 109.44(17) . . ?
O5' Si4' O8 99.2(6) . . ?
O9 Si4' C41 108.58(17) . . ?
O5' Si4' C41 111.6(8) . . ?
O8 Si4' C41 110.91(16) . . ?
O4' SiA' O5' 105.6(9) . . ?
O4' SiA' C0A' 103.6(11) . . ?
O5' SiA' C0A' 114.1(12) . . ?
O4' SiA' C1A' 110.7(10) . . ?
O5' SiA' C1A' 110.2(11) . . ?
C0A' SiA' C1A' 112.2(12) . . ?
SiA' O4' Si3' 150.2(13) . . ?
Si4' O5' SiA' 145.8(17) . . ?
C2A' O1A' C3A' 112(3) . . ?
C4A' O2A' H2A' 109.5 . . ?
SiA' C0A' H0AD 109.5 . . ?
SiA' C0A' H0AE 109.5 . . ?
H0AD C0A' H0AE 109.5 . . ?
SiA' C0A' H0AF 109.5 . . ?
H0AD C0A' H0AF 109.5 . . ?
H0AE C0A' H0AF 109.5 . . ?
C2A' C1A' SiA' 122.3(18) . . ?
C2A' C1A' H1AC 106.8 . . ?
SiA' C1A' H1AC 106.8 . . ?
C2A' C1A' H1AD 106.8 . . ?
SiA' C1A' H1AD 106.8 . . ?
H1AC C1A' H1AD 106.6 . . ?
O1A' C2A' C1A' 110(2) . . ?
O1A' C2A' H2AC 109.6 . . ?
C1A' C2A' H2AC 109.6 . . ?
O1A' C2A' H2AD 109.6 . . ?
C1A' C2A' H2AD 109.6 . . ?
H2AC C2A' H2AD 108.1 . . ?
O1A' C3A' C4A' 112(3) . . ?
O1A' C3A' H3AC 109.3 . . ?
C4A' C3A' H3AC 109.3 . . ?
O1A' C3A' H3AD 109.3 . . ?
C4A' C3A' H3AD 109.3 . . ?
H3AC C3A' H3AD 108.0 . . ?
O2A' C4A' C3A' 95(2) . . ?
O2A' C4A' H4AC 112.7 . . ?
C3A' C4A' H4AC 112.7 . . ?
O2A' C4A' H4AD 112.7 . . ?
C3A' C4A' H4AD 112.7 . . ?
H4AC C4A' H4AD 110.2 . . ?
O7 Si1 O12 110.8(3) . . ?
O7 Si1 O6 108.68(17) . . ?
O12 Si1 O6 107.5(5) . . ?
O7 Si1 C11 110.92(17) . . ?
O12 Si1 C11 110.9(5) . . ?
O6 Si1 C11 107.87(16) . . ?
O14 Si7 O13 99.6(3) . . ?
O14 Si7 O11 110.57(19) . . ?
O13 Si7 O11 116.0(3) . . ?
O14 Si7 C71 109.32(18) . . ?
O13 Si7 C71 113.1(3) . . ?
O11 Si7 C71 107.97(19) . . ?
O13 SiB O12 109.6(5) . . ?
O13 SiB C0B 109.2(4) . . ?
O12 SiB C0B 110.5(6) . . ?
O13 SiB C1B 105.5(4) . . ?
O12 SiB C1B 104.4(5) . . ?
C0B SiB C1B 117.4(6) . . ?
Si1 O12 SiB 143.1(4) . . ?
SiB O13 Si7 154.2(4) . . ?
C3B O1B C2B 113.3(13) . . ?
C4B O2B H2B 109.5 . . ?
SiB C0B H0BA 109.5 . . ?
SiB C0B H0BB 109.5 . . ?
H0BA C0B H0BB 109.5 . . ?
SiB C0B H0BC 109.5 . . ?
H0BA C0B H0BC 109.5 . . ?
H0BB C0B H0BC 109.5 . . ?
C2B C1B SiB 113.1(6) . . ?
C2B C1B H1BA 109.0 . . ?
SiB C1B H1BA 109.0 . . ?
C2B C1B H1BB 109.0 . . ?
SiB C1B H1BB 109.0 . . ?
H1BA C1B H1BB 107.8 . . ?
O1B C2B C1B 101.3(7) . . ?
O1B C2B H2BA 111.5 . . ?
C1B C2B H2BA 111.5 . . ?
O1B C2B H2BB 111.5 . . ?
C1B C2B H2BB 111.5 . . ?
H2BA C2B H2BB 109.3 . . ?
O1B C3B C4B 115.1(18) . . ?
O1B C3B H3BA 108.5 . . ?
C4B C3B H3BA 108.5 . . ?
O1B C3B H3BB 108.5 . . ?
C4B C3B H3BB 108.5 . . ?
H3BA C3B H3BB 107.5 . . ?
O2B C4B C3B 99.6(19) . . ?
O2B C4B H4BA 111.9 . . ?
C3B C4B H4BA 111.9 . . ?
O2B C4B H4BB 111.9 . . ?
C3B C4B H4BB 111.9 . . ?
H4BA C4B H4BB 109.6 . . ?
O7 Si1' O12' 107.1(6) . . ?
O7 Si1' O6 108.68(17) . . ?
O12' Si1' O6 114.5(10) . . ?
O7 Si1' C11 110.92(17) . . ?
O12' Si1' C11 107.8(9) . . ?
O6 Si1' C11 107.87(16) . . ?
O14 Si7' O11 110.57(19) . . ?
O14 Si7' O13' 121.8(4) . . ?
O11 Si7' O13' 102.1(5) . . ?
O14 Si7' C71 109.32(18) . . ?
O11 Si7' C71 107.97(19) . . ?
O13' Si7' C71 104.2(5) . . ?
O13' SiB' O12' 110.4(8) . . ?
O13' SiB' C1B' 111.9(8) . . ?
O12' SiB' C1B' 108.3(11) . . ?
O13' SiB' C0B' 104.6(10) . . ?
O12' SiB' C0B' 110.2(12) . . ?
C1B' SiB' C0B' 111.4(11) . . ?
Si1' O12' SiB' 151.3(18) . . ?
SiB' O13' Si7' 159.3(10) . . ?
C3B' O1B' C2B' 113(3) . . ?
C4B' O2B' H2B' 109.5 . . ?
SiB' C0B' H0BD 109.5 . . ?
SiB' C0B' H0BE 109.5 . . ?
H0BD C0B' H0BE 109.5 . . ?
SiB' C0B' H0BF 109.5 . . ?
H0BD C0B' H0BF 109.5 . . ?
H0BE C0B' H0BF 109.5 . . ?
C2B' C1B' SiB' 129(2) . . ?
C2B' C1B' H1BC 105.0 . . ?
SiB' C1B' H1BC 105.0 . . ?
C2B' C1B' H1BD 105.0 . . ?
SiB' C1B' H1BD 105.0 . . ?
H1BC C1B' H1BD 105.8 . . ?
O1B' C2B' C1B' 108.9(19) . . ?
O1B' C2B' H2BC 109.9 . . ?
C1B' C2B' H2BC 109.9 . . ?
O1B' C2B' H2BD 109.9 . . ?
C1B' C2B' H2BD 109.9 . . ?
H2BC C2B' H2BD 108.3 . . ?
O1B' C3B' C4B' 120(3) . . ?
O1B' C3B' H3BC 107.4 . . ?
C4B' C3B' H3BC 107.4 . . ?
O1B' C3B' H3BD 107.4 . . ?
C4B' C3B' H3BD 107.4 . . ?
H3BC C3B' H3BD 107.0 . . ?
O2B' C4B' C3B' 100(3) . . ?
O2B' C4B' H4BC 111.7 . . ?
C3B' C4B' H4BC 111.7 . . ?
O2B' C4B' H4BD 111.7 . . ?
C3B' C4B' H4BD 111.7 . . ?
H4BC C4B' H4BD 109.5 . . ?

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
O15 Si6 O1 Si5 -18.0(5) . . . . ?
O6 Si6 O1 Si5 -136.5(5) . . . . ?
C61 Si6 O1 Si5 103.6(5) . . . . ?
O11 Si5 O1 Si6 143.6(4) . . . . ?
O8 Si5 O1 Si6 25.0(5) . . . . ?
C51 Si5 O1 Si6 -95.2(5) . . . . ?
C51X Si5 O1 Si6 -109.2(9) . . . . ?
O1 Si6 O6 Si1' 31.3(5) . . . . ?
O15 Si6 O6 Si1' -87.7(4) . . . . ?
C61 Si6 O6 Si1' 152.7(4) . . . . ?
O1 Si6 O6 Si1 31.3(5) . . . . ?
O15 Si6 O6 Si1 -87.7(4) . . . . ?
C61 Si6 O6 Si1 152.7(4) . . . . ?
O10 Si2 O7 Si1' -130.5(5) . . . . ?
O16 Si2 O7 Si1' -12.1(5) . . . . ?
O10 Si2 O7 Si1 -130.5(5) . . . . ?
O16 Si2 O7 Si1 -12.1(5) . . . . ?
C21 Si2 O7 Si1 108.8(5) . . . . ?
O1 Si5 O8 Si4' 129.3(4) . . . . ?
O11 Si5 O8 Si4' 11.5(5) . . . . ?
C51X Si5 O8 Si4' -94.7(9) . . . . ?
O1 Si5 O8 Si4 129.3(4) . . . . ?
O11 Si5 O8 Si4 11.5(5) . . . . ?
C51 Si5 O8 Si4 -111.6(5) . . . . ?
O10 Si8 O9 Si4' -61.4(6) . . . . ?
O14 Si8 O9 Si4' 58.9(6) . . . . ?
C81 Si8 O9 Si4' 179.0(5) . . . . ?
O10 Si8 O9 Si4 -61.4(6) . . . . ?
O14 Si8 O9 Si4 58.9(6) . . . . ?
C81 Si8 O9 Si4 179.0(5) . . . . ?
O7 Si2 O10 Si8 51.2(8) . . . . ?
O16 Si2 O10 Si8 -68.7(8) . . . . ?
C21 Si2 O10 Si8 172.0(7) . . . . ?
O9 Si8 O10 Si2 69.7(8) . . . . ?
O14 Si8 O10 Si2 -49.8(8) . . . . ?
C81 Si8 O10 Si2 -169.3(7) . . . . ?
O1 Si5 O11 Si7' -60.4(5) . . . . ?
O8 Si5 O11 Si7' 58.5(5) . . . . ?
C51X Si5 O11 Si7' 177.4(8) . . . . ?
O1 Si5 O11 Si7 -60.4(5) . . . . ?
O8 Si5 O11 Si7 58.5(5) . . . . ?
C51 Si5 O11 Si7 -179.5(5) . . . . ?
O10 Si8 O14 Si7' 65.6(6) . . . . ?
O9 Si8 O14 Si7' -53.1(6) . . . . ?
C81 Si8 O14 Si7' -174.6(5) . . . . ?
O10 Si8 O14 Si7 65.6(6) . . . . ?
O9 Si8 O14 Si7 -53.1(6) . . . . ?
C81 Si8 O14 Si7 -174.6(5) . . . . ?
O1 Si6 O15 Si3' -77.7(4) . . . . ?
O6 Si6 O15 Si3' 39.8(4) . . . . ?
C61 Si6 O15 Si3' 159.3(4) . . . . ?
O1 Si6 O15 Si3 -77.7(4) . . . . ?
O6 Si6 O15 Si3 39.8(4) . . . . ?
C61 Si6 O15 Si3 159.3(4) . . . . ?
O10 Si2 O16 Si3' 114.1(8) . . . . ?
O7 Si2 O16 Si3' -4.8(9) . . . . ?
O10 Si2 O16 Si3 114.1(8) . . . . ?
O7 Si2 O16 Si3 -4.8(9) . . . . ?
C21 Si2 O16 Si3 -126.2(8) . . . . ?
C16 C11 C12 C13 0.8(7) . . . . ?
Si1' C11 C12 C13 -176.9(4) . . . . ?
Si1 C11 C12 C13 -176.9(4) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C13 C14 C15 C16 -1.5(7) . . . . ?
C14 C15 C16 C11 2.2(7) . . . . ?
C12 C11 C16 C15 -1.9(6) . . . . ?
Si1' C11 C16 C15 175.9(3) . . . . ?
Si1 C11 C16 C15 175.9(3) . . . . ?
O10 Si2 C21 C22 -124.8(4) . . . . ?
O7 Si2 C21 C22 -4.8(5) . . . . ?
O16 Si2 C21 C22 116.7(5) . . . . ?
O10 Si2 C21 C26 53.2(5) . . . . ?
O7 Si2 C21 C26 173.2(4) . . . . ?
O16 Si2 C21 C26 -65.3(4) . . . . ?
C26 C21 C22 C23 5.5(9) . . . . ?
Si2 C21 C22 C23 -176.5(5) . . . . ?
C21 C22 C23 C24 -5.6(11) . . . . ?
C22 C23 C24 C25 0.0(13) . . . . ?
C23 C24 C25 C26 5.3(13) . . . . ?
C24 C25 C26 C21 -5.2(11) . . . . ?
C22 C21 C26 C25 -0.1(9) . . . . ?
Si2 C21 C26 C25 -178.2(6) . . . . ?
C36 C31 C32 C33 0.5(7) . . . . ?
Si3' C31 C32 C33 178.3(4) . . . . ?
Si3 C31 C32 C33 178.3(4) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
Si3' C31 C36 C35 -178.7(4) . . . . ?
Si3 C31 C36 C35 -178.7(4) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C46 C41 C42 C43 0.3(7) . . . . ?
Si4' C41 C42 C43 175.5(4) . . . . ?
Si4 C41 C42 C43 175.5(4) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C42 C43 C44 C45 -0.2(8) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C42 C41 C46 C45 -0.5(6) . . . . ?
Si4' C41 C46 C45 -175.8(3) . . . . ?
Si4 C41 C46 C45 -175.8(3) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
O1 Si5 C51 C52 129.3(6) . . . . ?
O11 Si5 C51 C52 -111.9(6) . . . . ?
O8 Si5 C51 C52 9.5(7) . . . . ?
O1 Si5 C51 C56 -48.9(6) . . . . ?
O11 Si5 C51 C56 69.9(6) . . . . ?
O8 Si5 C51 C56 -168.7(6) . . . . ?
C56 C51 C52 C53 -0.8(11) . . . . ?
Si5 C51 C52 C53 -179.0(6) . . . . ?
C51 C52 C53 C54 -1.2(12) . . . . ?
C52 C53 C54 C55 4.6(13) . . . . ?
C53 C54 C55 C56 -5.8(15) . . . . ?
C52 C51 C56 C55 -0.4(12) . . . . ?
Si5 C51 C56 C55 177.9(7) . . . . ?
C54 C55 C56 C51 3.7(14) . . . . ?
O1 Si5 C51X C52X 116.0(10) . . . . ?
O11 Si5 C51X C52X -130.1(10) . . . . ?
O8 Si5 C51X C52X -15.9(13) . . . . ?
O1 Si5 C51X C56X -52.9(14) . . . . ?
O11 Si5 C51X C56X 61.0(12) . . . . ?
O8 Si5 C51X C56X 175.2(10) . . . . ?
C56X C51X C52X C53X 0.0 . . . . ?
Si5 C51X C52X C53X -169.0(15) . . . . ?
C51X C52X C53X C54X 0.0 . . . . ?
C52X C53X C54X C55X 0.0 . . . . ?
C53X C54X C55X C56X 0.0 . . . . ?
C54X C55X C56X C51X 0.0 . . . . ?
C52X C51X C56X C55X 0.0 . . . . ?
Si5 C51X C56X C55X 168.7(15) . . . . ?
O1 Si6 C61 C66 -140.9(4) . . . . ?
O15 Si6 C61 C66 -19.1(4) . . . . ?
O6 Si6 C61 C66 100.3(4) . . . . ?
O1 Si6 C61 C62 44.3(6) . . . . ?
O15 Si6 C61 C62 166.1(6) . . . . ?
O6 Si6 C61 C62 -74.5(6) . . . . ?
C66 C61 C62 C63 1.3(12) . . . . ?
Si6 C61 C62 C63 176.3(8) . . . . ?
C61 C62 C63 C64 3.7(17) . . . . ?
C62 C63 C64 C65 -6.2(17) . . . . ?
C63 C64 C65 C66 3.5(13) . . . . ?
C62 C61 C66 C65 -3.8(8) . . . . ?
Si6 C61 C66 C65 -178.7(4) . . . . ?
C64 C65 C66 C61 1.4(9) . . . . ?
C76 C71 C72 C73 0.7(7) . . . . ?
Si7' C71 C72 C73 -179.0(5) . . . . ?
Si7 C71 C72 C73 -179.0(5) . . . . ?
C71 C72 C73 C74 1.6(9) . . . . ?
C72 C73 C74 C75 -3.0(10) . . . . ?
C73 C74 C75 C76 2.2(9) . . . . ?
C72 C71 C76 C75 -1.5(6) . . . . ?
Si7' C71 C76 C75 178.2(4) . . . . ?
Si7 C71 C76 C75 178.2(4) . . . . ?
C74 C75 C76 C71 0.0(8) . . . . ?
O10 Si8 C81 C86 -35.4(5) . . . . ?
O9 Si8 C81 C86 83.5(5) . . . . ?
O14 Si8 C81 C86 -156.1(5) . . . . ?
O10 Si8 C81 C82 141.1(4) . . . . ?
O9 Si8 C81 C82 -100.0(4) . . . . ?
O14 Si8 C81 C82 20.4(4) . . . . ?
C86 C81 C82 C83 -1.7(8) . . . . ?
Si8 C81 C82 C83 -178.4(4) . . . . ?
C81 C82 C83 C84 1.4(10) . . . . ?
C82 C83 C84 C85 -2.6(12) . . . . ?
C83 C84 C85 C86 4.2(14) . . . . ?
C82 C81 C86 C85 3.3(10) . . . . ?
Si8 C81 C86 C85 -180.0(6) . . . . ?
C84 C85 C86 C81 -4.6(14) . . . . ?
Si2 O16 Si3 O4 -134.8(8) . . . . ?
Si2 O16 Si3 O15 -19.7(9) . . . . ?
Si2 O16 Si3 C31 100.9(8) . . . . ?
Si6 O15 Si3 O16 8.5(4) . . . . ?
Si6 O15 Si3 O4 129.7(4) . . . . ?
Si6 O15 Si3 C31 -112.5(4) . . . . ?
C36 C31 Si3 O16 -6.0(4) . . . . ?
C32 C31 Si3 O16 176.3(3) . . . . ?
C36 C31 Si3 O4 -131.7(4) . . . . ?
C32 C31 Si3 O4 50.6(4) . . . . ?
C36 C31 Si3 O15 115.1(3) . . . . ?
C32 C31 Si3 O15 -62.6(4) . . . . ?
Si8 O9 Si4 O5 110.3(6) . . . . ?
Si8 O9 Si4 O8 -11.1(7) . . . . ?
Si8 O9 Si4 C41 -132.3(6) . . . . ?
Si5 O8 Si4 O9 -44.7(5) . . . . ?
Si5 O8 Si4 O5 -162.9(6) . . . . ?
Si5 O8 Si4 C41 75.1(5) . . . . ?
C42 C41 Si4 O9 -112.3(4) . . . . ?
C46 C41 Si4 O9 62.8(3) . . . . ?
C42 C41 Si4 O5 3.7(5) . . . . ?
C46 C41 Si4 O5 178.8(4) . . . . ?
C42 C41 Si4 O8 127.5(3) . . . . ?
C46 C41 Si4 O8 -57.5(3) . . . . ?
O5 SiA O4 Si3 46.3(13) . . . . ?
C0A SiA O4 Si3 174.2(13) . . . . ?
C1A SiA O4 Si3 -63.7(14) . . . . ?
O16 Si3 O4 SiA -1.6(13) . . . . ?
O15 Si3 O4 SiA -120.8(11) . . . . ?
C31 Si3 O4 SiA 122.3(11) . . . . ?
O9 Si4 O5 SiA -114.6(14) . . . . ?
O8 Si4 O5 SiA 5.2(16) . . . . ?
C41 Si4 O5 SiA 128.3(13) . . . . ?
O4 SiA O5 Si4 30.7(16) . . . . ?
C0A SiA O5 Si4 -94.0(16) . . . . ?
C1A SiA O5 Si4 141.4(15) . . . . ?
O4 SiA C1A C2A 155(2) . . . . ?
O5 SiA C1A C2A 37(2) . . . . ?
C0A SiA C1A C2A -87(2) . . . . ?
C3A O1A C2A C1A 80(3) . . . . ?
SiA C1A C2A O1A -176.7(16) . . . . ?
C2A O1A C3A C4A 167.5(18) . . . . ?
O1A C3A C4A O2A -62(3) . . . . ?
Si2 O16 Si3' O4' -148.3(10) . . . . ?
Si2 O16 Si3' O15 -19.7(9) . . . . ?
Si2 O16 Si3' C31 100.9(8) . . . . ?
Si6 O15 Si3' O4' 125.8(8) . . . . ?
Si6 O15 Si3' O16 8.5(4) . . . . ?
Si6 O15 Si3' C31 -112.5(4) . . . . ?
C36 C31 Si3' O4' -114.3(6) . . . . ?
C32 C31 Si3' O4' 68.0(6) . . . . ?
C36 C31 Si3' O16 -6.0(4) . . . . ?
C32 C31 Si3' O16 176.3(3) . . . . ?
C36 C31 Si3' O15 115.1(3) . . . . ?
C32 C31 Si3' O15 -62.6(4) . . . . ?
Si8 O9 Si4' O5' 100.5(9) . . . . ?
Si8 O9 Si4' O8 -11.1(7) . . . . ?
Si8 O9 Si4' C41 -132.3(6) . . . . ?
Si5 O8 Si4' O9 -44.7(5) . . . . ?
Si5 O8 Si4' O5' -167.5(10) . . . . ?
Si5 O8 Si4' C41 75.1(5) . . . . ?
C42 C41 Si4' O9 -112.3(4) . . . . ?
C46 C41 Si4' O9 62.8(3) . . . . ?
C42 C41 Si4' O5' 17.9(8) . . . . ?
C46 C41 Si4' O5' -167.1(8) . . . . ?
C42 C41 Si4' O8 127.5(3) . . . . ?
C46 C41 Si4' O8 -57.5(3) . . . . ?
O5' SiA' O4' Si3' 60(2) . . . . ?
C0A' SiA' O4' Si3' -60(2) . . . . ?
C1A' SiA' O4' Si3' 179.3(19) . . . . ?
O16 Si3' O4' SiA' 25(2) . . . . ?
O15 Si3' O4' SiA' -96.5(19) . . . . ?
C31 Si3' O4' SiA' 139.7(19) . . . . ?
O9 Si4' O5' SiA' -17(2) . . . . ?
O8 Si4' O5' SiA' 100.3(19) . . . . ?
C41 Si4' O5' SiA' -142.8(18) . . . . ?
O4' SiA' O5' Si4' -82(2) . . . . ?
C0A' SiA' O5' Si4' 31(2) . . . . ?
C1A' SiA' O5' Si4' 158.6(19) . . . . ?
O4' SiA' C1A' C2A' 112(3) . . . . ?
O5' SiA' C1A' C2A' -132(3) . . . . ?
C0A' SiA' C1A' C2A' -3(3) . . . . ?
C3A' O1A' C2A' C1A' 138(3) . . . . ?
SiA' C1A' C2A' O1A' 16(5) . . . . ?
C2A' O1A' C3A' C4A' 141(4) . . . . ?
O1A' C3A' C4A' O2A' 148(4) . . . . ?
Si2 O7 Si1 O12 142.8(7) . . . . ?
Si2 O7 Si1 O6 24.9(5) . . . . ?
Si2 O7 Si1 C11 -93.5(5) . . . . ?
Si6 O6 Si1 O7 44.6(5) . . . . ?
Si6 O6 Si1 O12 -75.5(6) . . . . ?
Si6 O6 Si1 C11 164.9(4) . . . . ?
C12 C11 Si1 O7 -120.3(4) . . . . ?
C16 C11 Si1 O7 62.0(3) . . . . ?
C12 C11 Si1 O12 3.3(5) . . . . ?
C16 C11 Si1 O12 -174.4(4) . . . . ?
C12 C11 Si1 O6 120.8(4) . . . . ?
C16 C11 Si1 O6 -56.9(3) . . . . ?
Si8 O14 Si7 O13 -98.7(6) . . . . ?
Si8 O14 Si7 O11 23.9(6) . . . . ?
Si8 O14 Si7 C71 142.6(5) . . . . ?
Si5 O11 Si7 O14 -42.5(6) . . . . ?
Si5 O11 Si7 O13 69.9(6) . . . . ?
Si5 O11 Si7 C71 -162.0(5) . . . . ?
C76 C71 Si7 O14 54.8(4) . . . . ?
C72 C71 Si7 O14 -125.5(4) . . . . ?
C76 C71 Si7 O13 -55.2(4) . . . . ?
C72 C71 Si7 O13 124.5(4) . . . . ?
C76 C71 Si7 O11 175.1(3) . . . . ?
C72 C71 Si7 O11 -5.2(4) . . . . ?
O7 Si1 O12 SiB 11.2(17) . . . . ?
O6 Si1 O12 SiB 129.9(15) . . . . ?
C11 Si1 O12 SiB -112.4(15) . . . . ?
O13 SiB O12 Si1 -48.0(17) . . . . ?
C0B SiB O12 Si1 72.4(17) . . . . ?
C1B SiB O12 Si1 -160.5(15) . . . . ?
O12 SiB O13 Si7 -77.9(14) . . . . ?
C0B SiB O13 Si7 160.9(13) . . . . ?
C1B SiB O13 Si7 33.9(15) . . . . ?
O14 Si7 O13 SiB 154.1(13) . . . . ?
O11 Si7 O13 SiB 35.5(15) . . . . ?
C71 Si7 O13 SiB -90.0(13) . . . . ?
O13 SiB C1B C2B 167.8(11) . . . . ?
O12 SiB C1B C2B -76.7(13) . . . . ?
C0B SiB C1B C2B 45.9(13) . . . . ?
C3B O1B C2B C1B 167.5(18) . . . . ?
SiB C1B C2B O1B -177.8(12) . . . . ?
C2B O1B C3B C4B -179(2) . . . . ?
O1B C3B C4B O2B 64(3) . . . . ?
Si2 O7 Si1' O12' 149.1(11) . . . . ?
Si2 O7 Si1' O6 24.9(5) . . . . ?
Si2 O7 Si1' C11 -93.5(5) . . . . ?
Si6 O6 Si1' O7 44.6(5) . . . . ?
Si6 O6 Si1' O12' -75.2(9) . . . . ?
Si6 O6 Si1' C11 164.9(4) . . . . ?
C12 C11 Si1' O7 -120.3(4) . . . . ?
C16 C11 Si1' O7 62.0(3) . . . . ?
C12 C11 Si1' O12' -3.3(9) . . . . ?
C16 C11 Si1' O12' 179.0(8) . . . . ?
C12 C11 Si1' O6 120.8(4) . . . . ?
C16 C11 Si1' O6 -56.9(3) . . . . ?
Si8 O14 Si7' O11 23.9(6) . . . . ?
Si8 O14 Si7' O13' -95.9(8) . . . . ?
Si8 O14 Si7' C71 142.6(5) . . . . ?
Si5 O11 Si7' O14 -42.5(6) . . . . ?
Si5 O11 Si7' O13' 88.5(7) . . . . ?
Si5 O11 Si7' C71 -162.0(5) . . . . ?
C76 C71 Si7' O14 54.8(4) . . . . ?
C72 C71 Si7' O14 -125.5(4) . . . . ?
C76 C71 Si7' O11 175.1(3) . . . . ?
C72 C71 Si7' O11 -5.2(4) . . . . ?
C76 C71 Si7' O13' -76.8(6) . . . . ?
C72 C71 Si7' O13' 102.9(6) . . . . ?
O7 Si1' O12' SiB' -72(3) . . . . ?
O6 Si1' O12' SiB' 49(3) . . . . ?
C11 Si1' O12' SiB' 169(2) . . . . ?
O13' SiB' O12' Si1' 51(3) . . . . ?
C1B' SiB' O12' Si1' 173(3) . . . . ?
C0B' SiB' O12' Si1' -65(3) . . . . ?
O12' SiB' O13' Si7' -67(2) . . . . ?
C1B' SiB' O13' Si7' 172(2) . . . . ?
C0B' SiB' O13' Si7' 51(2) . . . . ?
O14 Si7' O13' SiB' 103(2) . . . . ?
O11 Si7' O13' SiB' -21(2) . . . . ?
C71 Si7' O13' SiB' -133(2) . . . . ?
O13' SiB' C1B' C2B' -155(2) . . . . ?
O12' SiB' C1B' C2B' 83(2) . . . . ?
C0B' SiB' C1B' C2B' -38(2) . . . . ?
C3B' O1B' C2B' C1B' 169(4) . . . . ?
SiB' C1B' C2B' O1B' 66(4) . . . . ?
C2B' O1B' C3B' C4B' 156(5) . . . . ?
O1B' C3B' C4B' O2B' 153(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2A H2A O1B 0.84 1.99 2.66(3) 135.9 2_565
O2B H2B O1A 0.84 2.40 3.16(3) 152.5 2_564
O2B' H2B' O2A' 0.84 2.24 2.97(8) 144.8 3_645
C4B H4BA O2A 0.99 2.17 2.96(4) 136.3 3_645
C4B' H4BD O2A' 0.99 1.54 2.31(7) 131.2 2_564
C63 H63 O2B 0.95 2.56 3.36(2) 141.7 4_455

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.094

