#------------------------------------------------------------------------------
#$Date: 2023-09-29 01:59:48 +0300 (Fri, 29 Sep 2023) $
#$Revision: 286599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714059
loop_
_publ_author_name
'Gillespie, Angus A.'
'Roemer, Max'
'Jago, David'
'Sobolev, Alexandre N.'
'Nealon, Gareth L.'
'Spackman, Peter R.'
'Moggach, Stephen A.'
'Koutsantonis, George'
_publ_section_title
;
 Functionalised organometallic photoswitches containing dihydropyrene
 units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02505E
_journal_year                    2023
_chemical_formula_moiety         '2(C18 H24 Si)'
_chemical_formula_sum            'C36 H48 Si2'
_chemical_formula_weight         536.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.687(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9812(4)
_cell_length_b                   21.0158(5)
_cell_length_c                   15.1892(4)
_cell_measurement_reflns_used    14752
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.2840
_cell_measurement_theta_min      3.7650
_cell_volume                     3528.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 41.104a 64-bit (release 16-03-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  12.00   0.50    8.00    --   46.23 -87.00  90.00   52
  2  ω     14.00  42.00   0.50    8.00    --   46.23 -87.00  90.00   56
  3  ω   -151.00-126.00   0.50    8.00    -- -102.37 -87.00  90.00   50
  4  ω    -65.00 -32.00   0.50    8.00    -- -102.37  87.00-152.00   66
  5  ω    150.00 175.00   0.50    8.00    --  102.37  87.00-152.00   50
  6  ω     86.00 130.00   0.50    8.00    --  102.37  87.00-152.00   88
  7  ω    -42.00 -16.00   0.50    8.00    --    6.00 128.00 -13.97   52
  8  ω    -17.00  11.00   0.50    8.00    --   14.00  99.00-135.76   56
  9  ω    -12.00  26.00   0.50    8.00    --   18.00  97.00 -52.07   76
 10  ω    -14.00  17.00   0.50    8.00    --   18.00  98.00  49.04   62
 11  ω      0.00  26.00   0.50    8.00    --   30.00  96.00 -12.65   52
 12  ω      9.00  34.00   0.50    8.00    --   38.00  91.00-152.79   50
 13  ω     12.00  37.00   0.50    8.00    --   42.00  92.00 -64.74   50
 14  ω     12.00  37.00   0.50    8.00    --   42.00  92.00  85.37   50
 15  ω     17.00  42.00   0.50    8.00    --   46.00  90.00  47.27   50
 16  ω    -73.00  12.00   0.50    8.00    --  -46.23  87.00-152.00  170
 17  ω     24.00  52.00   0.50    8.00    --   46.23  77.00-120.00   56
 18  ω    -17.00  37.00   0.50    8.00    --   46.23 -37.00 120.00  108
 19  ω     46.00  73.00   0.50    8.00    --   46.23 -87.00  90.00   54
 20  ω     39.00  91.00   0.50    8.00    --   46.23  19.00-150.00  104
 21  ω    -23.00  15.00   0.50    8.00    --   46.23 -19.00-180.00   76
 22  ω     24.00  57.00   0.50    8.00    --   46.23  77.00 -60.00   66
 23  ω     73.00  99.00   0.50    8.00    --   50.00  77.00  -8.64   52
 24  ω     27.00  53.00   0.50    8.00    --   50.00  77.00  -8.64   52
 25  ω     85.00 111.00   0.50    8.00    --   54.00  77.00 138.50   52
 26  ω     34.00  59.00   0.50    8.00    --   54.00  77.00 138.50   50
 27  ω     36.00  79.00   0.50    8.00    --   58.00  76.00 177.86   86
 28  ω     37.00  63.00   0.50    8.00    --   58.00  76.00 -16.91   52
 29  ω     81.00 128.00   0.50    8.00    --   58.00  75.00  26.93   94
 30  ω     37.00  63.00   0.50    8.00    --   58.00  75.00  26.93   52
 31  ω     37.00  63.00   0.50    8.00    --   58.00  77.00 108.09   52
 32  ω     40.00  66.00   0.50    8.00    --   62.00  75.00 -99.02   52
 33  ω     87.00 135.00   0.50    8.00    --   62.00  77.00-133.34   96
 34  ω     39.00  73.00   0.50    8.00    --   62.00  77.00-133.34   68
 35  ω     44.00  70.00   0.50    8.00    --   66.00  76.00  47.85   52
 36  ω     47.00  73.00   0.50    8.00    --   66.00  75.00 -70.93   52
 37  ω     45.00  71.00   0.50    8.00    --   66.00  77.00 -49.04   52
 38  ω     45.00  75.00   0.50    8.00    --   66.00  74.00 -11.63   60
 39  ω     50.00  91.00   0.50    8.00    --   70.00  77.00  66.68   82
 40  ω    -87.00 -54.00   0.50    8.00    --  -74.00 -73.00  85.93   66
 41  ω    -90.00 -53.00   0.50    8.00    --  -74.00 -72.00 104.47   74
 42  ω    -90.00 -54.00   0.50    8.00    --  -74.00 -73.00-175.45   72
 43  ω    -85.00 -57.00   0.50    8.00    --  -78.00 -73.00-149.77   56
 44  ω    -83.00 -57.00   0.50    8.00    --  -78.00 -72.00 159.99   52
 45  ω    -84.00 -58.00   0.50    8.00    --  -78.00 -73.00 -36.97   52
 46  ω   -100.00 -62.00   0.50    8.00    --  -82.00 -71.00  67.92   76
 47  ω    -87.00 -61.00   0.50    8.00    --  -82.00 -73.00  14.67   52
 48  ω    -91.00 -61.00   0.50    8.00    --  -82.00 -72.00 137.25   60
 49  ω    -86.00 -60.00   0.50    8.00    --  -82.00 -74.00  -7.54   52
 50  ω   -155.00-128.00   0.50    8.00    --  -86.00 -72.00   3.96   54
 51  ω    -95.00 -64.00   0.50    8.00    --  -86.00 -75.00  39.92   62
 52  ω    -90.00 -64.00   0.50    8.00    --  -86.00 -74.00 -80.82   52
 53  ω    -96.00 -65.00   0.50    8.00    --  -86.00 -73.00-165.68   62
 54  ω    -94.00 -64.00   0.50    8.00    --  -86.00 -74.00 -94.97   60
 55  ω   -157.00-131.00   0.50    8.00    --  -86.00 -74.00 -94.97   52
 56  ω    -89.00 -64.00   0.50    8.00    --  -86.00 -75.00-141.09   50
 57  ω    -92.00 -67.00   0.50    8.00    --  -86.00 -72.00   3.96   50
 58  ω   -123.00 -95.00   0.50    8.00    --  -86.00 -72.00   3.96   56
 59  ω   -161.00 -69.00   0.50    8.00    --  -90.00 -72.00 -37.94  184
 60  ω    -99.00 -69.00   0.50    8.00    --  -90.00 -73.00  92.26   60
 61  ω   -101.00 -74.00   0.50    8.00    --  -90.00 -62.00  56.24   54
 62  ω    -98.00 -70.00   0.50    8.00    --  -90.00 -72.00-114.94   56
 63  ω   -111.00 -69.00   0.50    8.00    --  -90.00 -73.00  36.81   84
 64  ω   -145.00-115.00   0.50    8.00    --  -90.00 -73.00  36.81   60
 65  ω    -97.00 -70.00   0.50    8.00    --  -90.00 -72.00-172.35   54
 66  ω   -139.00-113.00   0.50    8.00    --  -90.00 -72.00-114.94   52
 67  ω    -99.00 -73.00   0.50    8.00    --  -90.00 -63.00 -61.51   52
 68  ω   -151.00 -68.00   0.50    8.00    --  -90.00 -74.00 155.63  166
 69  ω   -167.00 -71.00   0.50    8.00    --  -94.00 -76.00 -93.72  192
 70  ω   -140.00 -71.00   0.50    8.00    --  -94.00 -77.00-173.08  138
 71  ω   -141.00-111.00   0.50    8.00    --  -94.00 -67.00  56.40   60
 72  ω   -157.00 -76.00   0.50    8.00    --  -94.00 -66.00 -11.55  162
 73  ω    -98.00 -71.00   0.50    8.00    --  -94.00 -76.00 122.32   54
 74  ω   -164.00-114.00   0.50    8.00    --  -94.00 -76.00 122.32  100
 75  ω   -108.00 -75.00   0.50    8.00    --  -94.00 -67.00  56.40   66
 76  ω    -97.00 -72.00   0.50    8.00    --  -94.00 -75.00-138.86   50
 77  ω   -166.00-111.00   0.50    8.00    --  -94.00 -75.00-138.86  110
 78  ω   -101.00 -75.00   0.50    8.00    --  -94.00 -67.00  99.83   52
 79  ω   -167.00-123.00   0.50    8.00    --  -94.00 -67.00  99.83   88
 80  ω   -105.00 -77.00   0.50    8.00    --  -94.00 -65.00  22.48   56
 81  ω   -162.00-110.00   0.50    8.00    --  -94.00 -65.00  22.48  104
 82  ω   -117.00 -71.00   0.50    8.00    --  -94.00 -76.00 -11.79   92
 83  ω   -169.00 -75.00   0.50    8.00    --  -98.00 -77.00 140.81  188
 84  ω   -173.00 -80.00   0.50    8.00    -- -102.37 -75.00 -51.37  186
 85  ω   -173.00 -83.00   0.50    8.00    -- -102.37 -69.00  63.99  180
 86  ω   -163.00 -85.00   0.50    8.00    -- -102.37 -67.00-153.40  156
 87  ω    -73.00 -34.00   0.50    8.00    -- -102.37  77.00-120.00   78
 88  ω   -108.00 -46.00   0.50    8.00    -- -102.37 108.00 -93.23  124
 89  ω   -106.00 -43.00   0.50    8.00    -- -102.37 125.00 -90.00  126
 90  ω     40.00  68.00   0.50    8.00    --  102.37 -61.00  30.00   56
 91  ω     30.00 104.00   0.50    8.00    --  102.37 -94.00  60.00  148
 92  ω     59.00  87.00   0.50    8.00    --  102.37 -87.00  90.00   56
 93  ω     76.00 103.00   0.50    8.00    --  102.37 -94.00-180.00   54
 94  ω     31.00  71.00   0.50    8.00    --  102.37 -94.00-180.00   80
 95  ω     30.00  80.00   0.50    8.00    --  102.37 -77.00  30.00  100
 96  ω     30.00 102.00   0.50    8.00    --  102.37 -94.00 150.00  144
 97  ω     31.00 106.00   0.50    8.00    --  102.37-125.00  30.00  150
 98  ω     91.00 117.00   0.50    8.00    --  102.37-132.00 166.32   52
 99  ω     49.00  80.00   0.50    8.00    --  102.37-132.00 166.32   62
100  ω     81.00 106.00   0.50    8.00    --  102.37 -95.00 -50.95   50
101  ω     38.00  63.00   0.50    8.00    --  102.37 -95.00 -50.95   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0146619000
_diffrn_orient_matrix_UB_12      -0.0447672000
_diffrn_orient_matrix_UB_13      0.0840086000
_diffrn_orient_matrix_UB_21      0.0363317000
_diffrn_orient_matrix_UB_22      -0.0545440000
_diffrn_orient_matrix_UB_23      -0.0513649000
_diffrn_orient_matrix_UB_31      0.1337103000
_diffrn_orient_matrix_UB_32      0.0198672000
_diffrn_orient_matrix_UB_33      0.0488972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6014
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.643
_diffrn_reflns_theta_min         3.791
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30971
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1242
_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)+(0.0884P)²+9.9808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02505e2.cif
_cod_data_source_block           GK605
_cod_database_code               7714059
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H48 Si2'
_chemical_oxdiff_usercomment     'Angus for George'
_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.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9771(19)
 0.0229(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00Y-C00L \\sim C00Z-C00L \\sim C010-C00L \\sim C00X-C00L \\sim C00T-C00L
\\sim C011-C00L
 with sigma of 0.02
 C9-C10 \\sim C10-C11
 with sigma of 0.02
 C00S-C00Q \\sim C10-C00Q \\sim C00W-C00Q \\sim C11-C00Q \\sim C00R-C00Q \\sim
C9-C00Q
 with sigma of 0.02
 C00S-C00W \\sim C00W-C00R
 with sigma of 0.02
 C00R-C00S \\sim C00S-C00W
 with sigma of 0.02
 C5-C00V \\sim C00V-C4
 with sigma of 0.02
 C5A-C2 \\sim C2-C4A
 with sigma of 0.02
 Si01-C4A \\sim Si01-C4 \\sim Si01-C00V \\sim Si01-C2 \\sim Si01-C5A \\sim
Si01-C5
 with sigma of 0.02
 C1A-C3 \\sim C3-C6A
 with sigma of 0.02
 C6-C00U \\sim C00U-C1
 with sigma of 0.02
 Si02-C1A \\sim Si02-C1 \\sim Si02-C6 \\sim Si02-C6A \\sim Si02-C00U \\sim
Si02-C3
 with sigma of 0.02
 C6-C1 \\sim C1-C00U
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C00Z) = Uanis(C010) = Uanis(C00X) = Uanis(C00T) = Uanis(C011) =
Uanis(C00Y)
Uanis(C10) = Uanis(C00W) = Uanis(C11) = Uanis(C00R) = Uanis(C9) = Uanis(C00S)
Uanis(C5) = Uanis(C4A) = Uanis(C4) = Uanis(C2) = Uanis(C00V) = Uanis(C5A)
Uanis(C1A) = Uanis(C1) = Uanis(C3) = Uanis(C00U) = Uanis(C6A) = Uanis(C6)
5. Others
 Sof(C00T)=Sof(H00d)=Sof(H00e)=Sof(H00f)=Sof(C00Y)=Sof(H00m)=Sof(H00n)=
 Sof(H00o)=Sof(C010)=Sof(H01a)=Sof(H01b)=Sof(H01c)=1-FVAR(1)
 Sof(C00X)=Sof(H00j)=Sof(H00k)=Sof(H00l)=Sof(C00Z)=Sof(H00p)=Sof(H00q)=
 Sof(H00r)=Sof(C011)=Sof(H01d)=Sof(H01e)=Sof(H01f)=FVAR(1)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=1-FVAR(2)
 Sof(C00R)=Sof(H00y)=Sof(H)=Sof(Ha)=Sof(C00S)=Sof(H00z)=Sof(Hb)=Sof(Hc)=
 Sof(C00W)=Sof(H1)=Sof(Hf)=Sof(Hg)=FVAR(2)
 Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(H2c)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(H5Ac)=
 Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=1-FVAR(3)
 Sof(C00V)=Sof(H00g)=Sof(H00h)=Sof(H00i)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(H4c)=
 Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(H5c)=FVAR(3)
 Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=
 Sof(C3)=Sof(H3a)=Sof(H3b)=Sof(H3c)=1-FVAR(4)
 Sof(C00U)=Sof(H00)=Sof(Hd)=Sof(He)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(C6)=
 Sof(H6a)=Sof(H6b)=Sof(H6c)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00G(H00s), C00H(H00t), C00I(H00u)
6.b Idealised Me refined as rotating group:
 C00D(H00a,H00b,H00c), C00K(H00v,H00w,H00x), C00R(H00y,H,Ha), C00S(H00z,Hb,Hc),
  C00T(H00d,H00e,H00f), C00U(H00,Hd,He), C00V(H00g,H00h,H00i), C00W(H1,Hf,Hg),
 C00X(H00j,H00k,H00l), C00Y(H00m,H00n,H00o), C00Z(H00p,H00q,H00r), C010(H01a,
 H01b,H01c), C011(H01d,H01e,H01f), C1(H1a,H1b,H1c), C6(H6a,H6b,H6c), C4(H4a,H4b,
 H4c), C5(H5a,H5b,H5c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,
 H11c), C2(H2a,H2b,H2c), C5A(H5Aa,H5Ab,H5Ac), C4A(H4Aa,H4Ab,H4Ac), C1A(H1Aa,
 H1Ab,H1Ac), C6A(H6Aa,H6Ab,H6Ac), C3(H3a,H3b,H3c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.237
_oxdiff_exptl_absorpt_empirical_full_min 0.420
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 1.01863(17) 0.21457(8) 1.24374(13) 0.0626(5) Uani 1 1 d D . . . .
Si02 Si 0.5783(3) 0.73460(10) 0.34327(17) 0.0910(8) Uani 1 1 d D . . . .
C003 C 1.0562(4) 0.44417(19) 1.1084(3) 0.0268(10) Uani 1 1 d . . . . .
C004 C 0.8741(4) 0.44624(19) 0.9173(3) 0.0270(10) Uani 1 1 d . . . . .
C005 C 1.0227(4) 0.5062(2) 1.0538(3) 0.0263(10) Uani 1 1 d . . . . .
C006 C 0.8860(4) 0.3953(2) 0.9788(3) 0.0274(10) Uani 1 1 d . . . . .
H006 H 0.828926 0.361620 0.958273 0.033 Uiso 1 1 calc R U . . .
C007 C 1.1500(4) 0.4439(2) 1.1961(3) 0.0319(10) Uani 1 1 d . . . . .
H007 H 1.162266 0.406972 1.234772 0.038 Uiso 1 1 calc R U . . .
C008 C 0.9785(4) 0.39167(19) 1.0695(3) 0.0289(10) Uani 1 1 d . . . . .
C009 C 0.7827(4) 0.4516(2) 0.8276(3) 0.0296(10) Uani 1 1 d . . . . .
H009 H 0.725445 0.418033 0.805139 0.035 Uiso 1 1 calc R U . . .
C00A C 0.5205(4) 0.4854(2) 0.0500(3) 0.0322(11) Uani 1 1 d . . . . .
C00B C 0.7713(4) 0.5044(2) 0.7689(3) 0.0328(11) Uani 1 1 d . . . . .
C00C C 0.4963(4) 0.5944(2) 0.1056(3) 0.0343(11) Uani 1 1 d . . . . .
C00D C 0.9220(4) 0.5368(2) 1.0812(3) 0.0303(10) Uani 1 1 d . . . . .
H00A H 0.892177 0.575622 1.043639 0.045 Uiso 1 1 calc R U . . .
H00B H 0.955328 0.547468 1.149287 0.045 Uiso 1 1 calc R U . . .
H00C H 0.855121 0.506636 1.067902 0.045 Uiso 1 1 calc R U . . .
C00E C 0.3865(4) 0.5659(2) -0.0617(3) 0.0333(11) Uani 1 1 d . . . . .
C00F C 0.5634(4) 0.5373(2) 0.1249(3) 0.0314(10) Uani 1 1 d . . . . .
C00G C 0.6565(5) 0.5225(2) 0.2114(3) 0.0386(12) Uani 1 1 d . . . . .
H00S H 0.675667 0.552150 0.262340 0.046 Uiso 1 1 calc R U . . .
C00H C 0.4057(5) 0.6058(2) 0.0164(3) 0.0361(11) Uani 1 1 d . . . . .
H00T H 0.355120 0.641984 0.008359 0.043 Uiso 1 1 calc R U . . .
C00I C 0.2959(4) 0.5753(2) -0.1508(3) 0.0379(11) Uani 1 1 d . . . . .
H00U H 0.244769 0.611367 -0.160453 0.045 Uiso 1 1 calc R U . . .
C00J C 0.9917(4) 0.3347(2) 1.1255(3) 0.0344(11) Uani 1 1 d . . . . .
C00K C 0.4126(4) 0.4523(2) 0.0651(3) 0.0335(11) Uani 1 1 d . . . . .
H00V H 0.350603 0.483959 0.060358 0.050 Uiso 1 1 calc R U . . .
H00W H 0.441666 0.432426 0.128373 0.050 Uiso 1 1 calc R U . . .
H00X H 0.377950 0.419569 0.016068 0.050 Uiso 1 1 calc R U . . .
C00L C 0.6718(4) 0.5068(2) 0.6677(3) 0.0373(12) Uani 1 1 d D . . . .
C00M C 0.7232(5) 0.4662(3) 0.2271(3) 0.0430(13) Uani 1 1 d . . . . .
C00N C 0.5193(5) 0.6403(2) 0.1811(4) 0.0418(12) Uani 1 1 d . . . . .
C00O C 1.0030(5) 0.2873(2) 1.1727(4) 0.0474(13) Uani 1 1 d . . . . .
C00P C 0.5413(5) 0.6776(2) 0.2462(4) 0.0480(14) Uani 1 1 d . . . . .
C00Q C 0.8183(5) 0.4502(3) 0.3253(4) 0.0658(18) Uani 1 1 d D . . . .
C00R C 0.9400(8) 0.4345(6) 0.3271(7) 0.0669(17) Uani 0.648(6) 1 d D . P A 1
H00Y H 0.975441 0.472370 0.310608 0.100 Uiso 0.648(6) 1 calc R U P A 1
H H 0.932592 0.400662 0.280700 0.100 Uiso 0.648(6) 1 calc R U P A 1
HA H 0.992130 0.419911 0.391084 0.100 Uiso 0.648(6) 1 calc R U P A 1
C00S C 0.8237(9) 0.4934(5) 0.4061(6) 0.0669(17) Uani 0.648(6) 1 d D . P A 1
H00Z H 0.741357 0.502296 0.401678 0.100 Uiso 0.648(6) 1 calc R U P A 1
HB H 0.863507 0.533355 0.402078 0.100 Uiso 0.648(6) 1 calc R U P A 1
HC H 0.869550 0.472536 0.467164 0.100 Uiso 0.648(6) 1 calc R U P A 1
C00T C 0.7306(9) 0.5187(6) 0.5992(6) 0.0511(12) Uani 0.509(5) 1 d D . P B 2
H00D H 0.668407 0.526675 0.535604 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00E H 0.778462 0.481431 0.596779 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00F H 0.783676 0.555917 0.619931 0.077 Uiso 0.509(5) 1 calc R U P B 2
C00U C 0.7082(16) 0.7832(10) 0.3715(16) 0.120(4) Uani 0.380(8) 1 d D . P C 1
H00 H 0.705811 0.817204 0.414902 0.180 Uiso 0.380(8) 1 calc R U P C 1
HD H 0.709661 0.801880 0.312906 0.180 Uiso 0.380(8) 1 calc R U P C 1
HE H 0.780976 0.757328 0.402481 0.180 Uiso 0.380(8) 1 calc R U P C 1
C00V C 1.1718(12) 0.2168(8) 1.3383(12) 0.095(2) Uani 0.434(7) 1 d D . P D 1
H00G H 1.175164 0.249659 1.385092 0.143 Uiso 0.434(7) 1 calc R U P D 1
H00H H 1.230763 0.226702 1.310058 0.143 Uiso 0.434(7) 1 calc R U P D 1
H00I H 1.190841 0.175325 1.370047 0.143 Uiso 0.434(7) 1 calc R U P D 1
C00W C 0.7735(8) 0.3838(5) 0.3592(6) 0.0669(17) Uani 0.648(6) 1 d D . P A 1
H1 H 0.832666 0.371095 0.421929 0.100 Uiso 0.648(6) 1 calc R U P A 1
HF H 0.766606 0.350145 0.312673 0.100 Uiso 0.648(6) 1 calc R U P A 1
HG H 0.694630 0.390560 0.363093 0.100 Uiso 0.648(6) 1 calc R U P A 1
C00X C 0.6896(10) 0.4464(5) 0.6129(7) 0.0511(12) Uani 0.491(5) 1 d D . P B 1
H00J H 0.678022 0.407854 0.644603 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00K H 0.771533 0.446665 0.613171 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00L H 0.630351 0.447292 0.546916 0.077 Uiso 0.491(5) 1 calc R U P B 1
C00Y C 0.5871(9) 0.5645(5) 0.6668(7) 0.0511(12) Uani 0.509(5) 1 d D . P B 2
H00M H 0.526090 0.570322 0.602111 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00N H 0.635748 0.603274 0.686982 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00O H 0.546823 0.555694 0.710709 0.077 Uiso 0.509(5) 1 calc R U P B 2
C00Z C 0.5491(8) 0.5023(6) 0.6705(7) 0.0511(12) Uani 0.491(5) 1 d D . P B 1
H00P H 0.535376 0.539220 0.704494 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00Q H 0.543324 0.463223 0.703617 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00R H 0.487902 0.501618 0.605196 0.077 Uiso 0.491(5) 1 calc R U P B 1
C010 C 0.5929(9) 0.4479(5) 0.6442(7) 0.0511(12) Uani 0.509(5) 1 d D . P B 2
H01A H 0.555567 0.443032 0.691012 0.077 Uiso 0.509(5) 1 calc R U P B 2
H01B H 0.642437 0.410431 0.646243 0.077 Uiso 0.509(5) 1 calc R U P B 2
H01C H 0.529469 0.452197 0.580217 0.077 Uiso 0.509(5) 1 calc R U P B 2
C011 C 0.6836(10) 0.5625(6) 0.6061(7) 0.0511(12) Uani 0.491(5) 1 d D . P B 1
H01D H 0.623075 0.557949 0.540947 0.077 Uiso 0.491(5) 1 calc R U P B 1
H01E H 0.764773 0.562325 0.604787 0.077 Uiso 0.491(5) 1 calc R U P B 1
H01F H 0.670519 0.602760 0.633257 0.077 Uiso 0.491(5) 1 calc R U P B 1
C1 C 0.4411(15) 0.7889(8) 0.2778(14) 0.120(4) Uani 0.380(8) 1 d D . P C 1
H1A H 0.366525 0.767054 0.272686 0.180 Uiso 0.380(8) 1 calc R U P C 1
H1B H 0.437869 0.798508 0.213701 0.180 Uiso 0.380(8) 1 calc R U P C 1
H1C H 0.449193 0.828516 0.313629 0.180 Uiso 0.380(8) 1 calc R U P C 1
C6 C 0.551(2) 0.7048(10) 0.4452(12) 0.120(4) Uani 0.380(8) 1 d D . P C 1
H6A H 0.568885 0.738244 0.493679 0.180 Uiso 0.380(8) 1 calc R U P C 1
H6B H 0.602613 0.667874 0.472028 0.180 Uiso 0.380(8) 1 calc R U P C 1
H6C H 0.465660 0.692231 0.424803 0.180 Uiso 0.380(8) 1 calc R U P C 1
C4 C 0.8994(15) 0.2056(9) 1.2852(16) 0.095(2) Uani 0.434(7) 1 d D . P D 1
H4A H 0.908889 0.165100 1.319206 0.143 Uiso 0.434(7) 1 calc R U P D 1
H4B H 0.821529 0.206116 1.230676 0.143 Uiso 0.434(7) 1 calc R U P D 1
H4C H 0.902216 0.240732 1.328426 0.143 Uiso 0.434(7) 1 calc R U P D 1
C5 C 1.0207(17) 0.1459(6) 1.1629(11) 0.095(2) Uani 0.434(7) 1 d D . P D 1
H5A H 1.035375 0.105964 1.199005 0.143 Uiso 0.434(7) 1 calc R U P D 1
H5B H 1.085148 0.152723 1.139294 0.143 Uiso 0.434(7) 1 calc R U P D 1
H5C H 0.942537 0.143538 1.108848 0.143 Uiso 0.434(7) 1 calc R U P D 1
C9 C 0.9106(14) 0.5087(8) 0.3406(11) 0.0669(17) Uani 0.352(6) 1 d D . P A 2
H9A H 0.868261 0.548835 0.339043 0.100 Uiso 0.352(6) 1 calc R U P A 2
H9B H 0.941509 0.508601 0.289494 0.100 Uiso 0.352(6) 1 calc R U P A 2
H9C H 0.978215 0.504264 0.402402 0.100 Uiso 0.352(6) 1 calc R U P A 2
C10 C 0.7642(16) 0.4521(9) 0.3968(11) 0.0669(17) Uani 0.352(6) 1 d D . P A 2
H10A H 0.824284 0.438881 0.458805 0.100 Uiso 0.352(6) 1 calc R U P A 2
H10B H 0.694710 0.423150 0.377735 0.100 Uiso 0.352(6) 1 calc R U P A 2
H10C H 0.737205 0.495516 0.401583 0.100 Uiso 0.352(6) 1 calc R U P A 2
C11 C 0.9011(17) 0.3969(9) 0.3251(13) 0.0669(17) Uani 0.352(6) 1 d D . P A 2
H11A H 0.972576 0.397368 0.385027 0.100 Uiso 0.352(6) 1 calc R U P A 2
H11B H 0.926192 0.402221 0.271335 0.100 Uiso 0.352(6) 1 calc R U P A 2
H11C H 0.858637 0.356261 0.318899 0.100 Uiso 0.352(6) 1 calc R U P A 2
C2 C 0.9714(13) 0.2366(6) 1.3452(9) 0.095(2) Uani 0.566(7) 1 d D . P D 2
H2A H 0.888325 0.252881 1.319223 0.143 Uiso 0.566(7) 1 calc R U P D 2
H2B H 1.025819 0.269535 1.384657 0.143 Uiso 0.566(7) 1 calc R U P D 2
H2C H 0.975679 0.198918 1.384329 0.143 Uiso 0.566(7) 1 calc R U P D 2
C5A C 1.1732(10) 0.1872(7) 1.2963(12) 0.095(2) Uani 0.566(7) 1 d D . P D 2
H5AA H 1.223784 0.220310 1.338308 0.143 Uiso 0.566(7) 1 calc R U P D 2
H5AB H 1.202461 0.177845 1.245751 0.143 Uiso 0.566(7) 1 calc R U P D 2
H5AC H 1.177173 0.148538 1.333544 0.143 Uiso 0.566(7) 1 calc R U P D 2
C4A C 0.9038(12) 0.1575(5) 1.1710(9) 0.095(2) Uani 0.566(7) 1 d D . P D 2
H4AA H 0.911878 0.117724 1.206575 0.143 Uiso 0.566(7) 1 calc R U P D 2
H4AB H 0.915255 0.149059 1.111608 0.143 Uiso 0.566(7) 1 calc R U P D 2
H4AC H 0.822950 0.175373 1.156068 0.143 Uiso 0.566(7) 1 calc R U P D 2
C1A C 0.4605(13) 0.7520(7) 0.3824(13) 0.120(4) Uani 0.620(8) 1 d D . P C 2
H1AA H 0.489969 0.781868 0.435972 0.180 Uiso 0.620(8) 1 calc R U P C 2
H1AB H 0.433845 0.712630 0.402921 0.180 Uiso 0.620(8) 1 calc R U P C 2
H1AC H 0.392430 0.771078 0.329885 0.180 Uiso 0.620(8) 1 calc R U P C 2
C6A C 0.6990(12) 0.6877(6) 0.4422(9) 0.120(4) Uani 0.620(8) 1 d D . P C 2
H6AA H 0.735216 0.714883 0.498580 0.180 Uiso 0.620(8) 1 calc R U P C 2
H6AB H 0.761794 0.673780 0.420107 0.180 Uiso 0.620(8) 1 calc R U P C 2
H6AC H 0.661839 0.650470 0.458755 0.180 Uiso 0.620(8) 1 calc R U P C 2
C3 C 0.6568(13) 0.8019(6) 0.3213(12) 0.120(4) Uani 0.620(8) 1 d D . P C 2
H3A H 0.602805 0.824885 0.264795 0.180 Uiso 0.620(8) 1 calc R U P C 2
H3B H 0.728104 0.787138 0.310513 0.180 Uiso 0.620(8) 1 calc R U P C 2
H3C H 0.682395 0.830388 0.376689 0.180 Uiso 0.620(8) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 9 0.0357
0 -11 5 0.0321
2 -12 3 0.0303
0 14 1 0.0273
3 -13 -1 0.0303
3 -12 -4 0.0300
-2 11 6 0.0333
3 -7 -8 0.0340
4 6 4 0.0370
4 -3 -10 0.0357
7 3 -2 0.0405
3 1 -10 0.0357
2 -2 8 0.0402
-7 -4 -1 0.0357
6 0 4 0.0387
3 9 -7 0.0306
2 12 -5 0.0292
1 -13 2 0.0319
0 14 1 0.0262
-1 11 6 0.0311
-2 4 9 0.0369
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
C00O Si01 C00V 106.3(6) . . ?
C00O Si01 C5 106.0(5) . . ?
C00O Si01 C2 106.3(4) . . ?
C00V Si01 C5 105.4(7) . . ?
C4 Si01 C00O 112.4(6) . . ?
C4 Si01 C00V 114.9(8) . . ?
C4 Si01 C5 111.1(9) . . ?
C5A Si01 C00O 112.3(5) . . ?
C5A Si01 C2 107.2(6) . . ?
C5A Si01 C4A 117.4(7) . . ?
C4A Si01 C00O 107.8(4) . . ?
C4A Si01 C2 105.0(6) . . ?
C00P Si02 C1 94.5(6) . . ?
C00P Si02 C6A 99.9(4) . . ?
C00U Si02 C00P 119.6(8) . . ?
C00U Si02 C1 106.2(8) . . ?
C00U Si02 C6 115.1(8) . . ?
C6 Si02 C00P 113.4(7) . . ?
C6 Si02 C1 104.1(7) . . ?
C1A Si02 C00P 115.6(5) . . ?
C1A Si02 C6A 107.6(8) . . ?
C1A Si02 C3 116.2(6) . . ?
C3 Si02 C00P 110.4(5) . . ?
C3 Si02 C6A 105.1(6) . . ?
C007 C003 C005 118.7(4) . . ?
C007 C003 C008 124.2(4) . . ?
C008 C003 C005 116.7(4) . . ?
C006 C004 C005 116.8(4) . 3_767 ?
C009 C004 C005 118.6(4) . 3_767 ?
C009 C004 C006 124.1(4) . . ?
C003 C005 C004 113.3(4) . 3_767 ?
C003 C005 C005 110.3(4) . 3_767 ?
C003 C005 C00D 106.1(3) . . ?
C004 C005 C005 109.7(4) 3_767 3_767 ?
C004 C005 C00D 106.2(3) 3_767 . ?
C005 C005 C00D 111.2(4) 3_767 . ?
C004 C006 H006 118.6 . . ?
C004 C006 C008 122.7(4) . . ?
C008 C006 H006 118.6 . . ?
C003 C007 H007 118.5 . . ?
C003 C007 C00B 123.0(4) . 3_767 ?
C00B C007 H007 118.5 3_767 . ?
C003 C008 C00J 119.7(4) . . ?
C006 C008 C003 120.8(4) . . ?
C006 C008 C00J 119.5(4) . . ?
C004 C009 H009 118.7 . . ?
C004 C009 C00B 122.5(4) . . ?
C00B C009 H009 118.7 . . ?
C00A C00A C00K 110.9(5) 3_665 . ?
C00E C00A C00A 110.1(4) 3_665 3_665 ?
C00E C00A C00F 113.8(4) 3_665 . ?
C00E C00A C00K 106.2(4) 3_665 . ?
C00F C00A C00A 110.0(4) . 3_665 ?
C00F C00A C00K 105.7(3) . . ?
C007 C00B C00L 120.1(4) 3_767 . ?
C009 C00B C007 119.2(4) . 3_767 ?
C009 C00B C00L 120.7(4) . . ?
C00F C00C C00N 119.0(4) . . ?
C00H C00C C00F 121.1(4) . . ?
C00H C00C C00N 119.8(5) . . ?
C005 C00D H00A 109.5 . . ?
C005 C00D H00B 109.5 . . ?
C005 C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
C00H C00E C00A 117.1(4) . 3_665 ?
C00I C00E C00A 118.9(4) . 3_665 ?
C00I C00E C00H 123.6(5) . . ?
C00C C00F C00A 117.1(4) . . ?
C00G C00F C00A 117.7(4) . . ?
C00G C00F C00C 124.9(4) . . ?
C00F C00G H00S 118.4 . . ?
C00F C00G C00M 123.2(4) . . ?
C00M C00G H00S 118.4 . . ?
C00C C00H C00E 122.3(5) . . ?
C00C C00H H00T 118.9 . . ?
C00E C00H H00T 118.9 . . ?
C00E C00I H00U 118.8 . . ?
C00E C00I C00M 122.5(5) . 3_665 ?
C00M C00I H00U 118.8 3_665 . ?
C00O C00J C008 179.6(6) . . ?
C00A C00K H00V 109.5 . . ?
C00A C00K H00W 109.5 . . ?
C00A C00K H00X 109.5 . . ?
H00V C00K H00W 109.5 . . ?
H00V C00K H00X 109.5 . . ?
H00W C00K H00X 109.5 . . ?
C00B C00L C00X 106.9(5) . . ?
C00B C00L C00Y 106.3(5) . . ?
C00T C00L C00B 108.1(5) . . ?
C00T C00L C00Y 110.0(7) . . ?
C00T C00L C010 113.3(7) . . ?
C00Z C00L C00B 111.2(5) . . ?
C00Z C00L C00X 107.5(7) . . ?
C00Z C00L C011 112.8(7) . . ?
C010 C00L C00B 112.4(5) . . ?
C010 C00L C00Y 106.5(7) . . ?
C011 C00L C00B 114.5(5) . . ?
C011 C00L C00X 103.2(7) . . ?
C00G C00M C00I 119.2(5) . 3_665 ?
C00G C00M C00Q 121.1(5) . . ?
C00I C00M C00Q 119.7(5) 3_665 . ?
C00P C00N C00C 178.0(6) . . ?
C00J C00O Si01 179.3(6) . . ?
C00N C00P Si02 178.2(5) . . ?
C00M C00Q C00W 106.4(5) . . ?
C00M C00Q C9 100.6(7) . . ?
C00R C00Q C00M 115.1(6) . . ?
C00R C00Q C00S 112.8(6) . . ?
C00R C00Q C00W 103.9(6) . . ?
C00S C00Q C00M 116.4(6) . . ?
C00S C00Q C00W 99.9(6) . . ?
C10 C00Q C00M 110.0(8) . . ?
C10 C00Q C9 110.5(9) . . ?
C10 C00Q C11 120.3(10) . . ?
C11 C00Q C00M 114.1(8) . . ?
C11 C00Q C9 98.8(11) . . ?
C00Q C00R H00Y 109.5 . . ?
C00Q C00R H 109.5 . . ?
C00Q C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
C00Q C00S H00Z 109.5 . . ?
C00Q C00S HB 109.5 . . ?
C00Q C00S HC 109.5 . . ?
H00Z C00S HB 109.5 . . ?
H00Z C00S HC 109.5 . . ?
HB C00S HC 109.5 . . ?
C00L C00T H00D 109.5 . . ?
C00L C00T H00E 109.5 . . ?
C00L C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
Si02 C00U H00 109.5 . . ?
Si02 C00U HD 109.5 . . ?
Si02 C00U HE 109.5 . . ?
H00 C00U HD 109.5 . . ?
H00 C00U HE 109.5 . . ?
HD C00U HE 109.5 . . ?
Si01 C00V H00G 109.5 . . ?
Si01 C00V H00H 109.5 . . ?
Si01 C00V H00I 109.5 . . ?
H00G C00V H00H 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
C00Q C00W H1 109.5 . . ?
C00Q C00W HF 109.5 . . ?
C00Q C00W HG 109.5 . . ?
H1 C00W HF 109.5 . . ?
H1 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00L C00X H00J 109.5 . . ?
C00L C00X H00K 109.5 . . ?
C00L C00X H00L 109.5 . . ?
H00J C00X H00K 109.5 . . ?
H00J C00X H00L 109.5 . . ?
H00K C00X H00L 109.5 . . ?
C00L C00Y H00M 109.5 . . ?
C00L C00Y H00N 109.5 . . ?
C00L C00Y H00O 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
H00M C00Y H00O 109.5 . . ?
H00N C00Y H00O 109.5 . . ?
C00L C00Z H00P 109.5 . . ?
C00L C00Z H00Q 109.5 . . ?
C00L C00Z H00R 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
H00P C00Z H00R 109.5 . . ?
H00Q C00Z H00R 109.5 . . ?
C00L C010 H01A 109.5 . . ?
C00L C010 H01B 109.5 . . ?
C00L C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00L C011 H01D 109.5 . . ?
C00L C011 H01E 109.5 . . ?
C00L C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Si02 C1 H1A 109.5 . . ?
Si02 C1 H1B 109.5 . . ?
Si02 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si02 C6 H6A 109.5 . . ?
Si02 C6 H6B 109.5 . . ?
Si02 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si01 C4 H4A 109.5 . . ?
Si01 C4 H4B 109.5 . . ?
Si01 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si01 C5 H5A 109.5 . . ?
Si01 C5 H5B 109.5 . . ?
Si01 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00Q C9 H9A 109.5 . . ?
C00Q C9 H9B 109.5 . . ?
C00Q C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C00Q C10 H10A 109.5 . . ?
C00Q C10 H10B 109.5 . . ?
C00Q C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C00Q C11 H11A 109.5 . . ?
C00Q C11 H11B 109.5 . . ?
C00Q C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si01 C2 H2A 109.5 . . ?
Si01 C2 H2B 109.5 . . ?
Si01 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si01 C5A H5AA 109.5 . . ?
Si01 C5A H5AB 109.5 . . ?
Si01 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si01 C4A H4AA 109.5 . . ?
Si01 C4A H4AB 109.5 . . ?
Si01 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si02 C1A H1AA 109.5 . . ?
Si02 C1A H1AB 109.5 . . ?
Si02 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si02 C6A H6AA 109.5 . . ?
Si02 C6A H6AB 109.5 . . ?
Si02 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si02 C3 H3A 109.5 . . ?
Si02 C3 H3B 109.5 . . ?
Si02 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C00O 1.839(5) . ?
Si01 C00V 1.844(13) . ?
Si01 C4 1.779(12) . ?
Si01 C5 1.901(13) . ?
Si01 C2 1.893(11) . ?
Si01 C5A 1.805(11) . ?
Si01 C4A 1.838(11) . ?
Si02 C00P 1.817(5) . ?
Si02 C00U 1.770(14) . ?
Si02 C1 1.932(14) . ?
Si02 C6 1.814(14) . ?
Si02 C1A 1.767(10) . ?
Si02 C6A 1.909(12) . ?
Si02 C3 1.800(11) . ?
C003 C005 1.514(6) . ?
C003 C007 1.372(6) . ?
C003 C008 1.417(6) . ?
C004 C005 1.516(6) 3_767 ?
C004 C006 1.391(6) . ?
C004 C009 1.385(6) . ?
C005 C005 1.532(8) 3_767 ?
C005 C00D 1.560(6) . ?
C006 H006 0.9500 . ?
C006 C008 1.398(6) . ?
C007 H007 0.9500 . ?
C007 C00B 1.402(7) 3_767 ?
C008 C00J 1.443(6) . ?
C009 H009 0.9500 . ?
C009 C00B 1.397(6) . ?
C00A C00A 1.532(9) 3_665 ?
C00A C00E 1.510(7) 3_665 ?
C00A C00F 1.516(6) . ?
C00A C00K 1.561(6) . ?
C00B C00L 1.540(6) . ?
C00C C00F 1.412(7) . ?
C00C C00H 1.392(7) . ?
C00C C00N 1.442(6) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E C00H 1.399(6) . ?
C00E C00I 1.384(7) . ?
C00F C00G 1.392(7) . ?
C00G H00S 0.9500 . ?
C00G C00M 1.395(7) . ?
C00H H00T 0.9500 . ?
C00I H00U 0.9500 . ?
C00I C00M 1.397(7) 3_665 ?
C00J C00O 1.203(7) . ?
C00K H00V 0.9800 . ?
C00K H00W 0.9800 . ?
C00K H00X 0.9800 . ?
C00L C00T 1.485(9) . ?
C00L C00X 1.575(10) . ?
C00L C00Y 1.578(9) . ?
C00L C00Z 1.490(10) . ?
C00L C010 1.514(10) . ?
C00L C011 1.539(10) . ?
C00M C00Q 1.526(8) . ?
C00N C00P 1.207(7) . ?
C00Q C00R 1.485(9) . ?
C00Q C00S 1.507(9) . ?
C00Q C00W 1.648(10) . ?
C00Q C9 1.609(13) . ?
C00Q C10 1.464(12) . ?
C00Q C11 1.497(13) . ?
C00R H00Y 0.9800 . ?
C00R H 0.9800 . ?
C00R HA 0.9800 . ?
C00S H00Z 0.9800 . ?
C00S HB 0.9800 . ?
C00S HC 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U H00 0.9800 . ?
C00U HD 0.9800 . ?
C00U HE 0.9800 . ?
C00V H00G 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00W H1 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H00J 0.9800 . ?
C00X H00K 0.9800 . ?
C00X H00L 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Z H00P 0.9800 . ?
C00Z H00Q 0.9800 . ?
C00Z H00R 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C004 C006 C008 C003 8.4(6) . . . . ?
C004 C006 C008 C00J -174.2(4) . . . . ?
C004 C009 C00B C007 -4.5(7) . . . 3_767 ?
C004 C009 C00B C00L 177.0(4) . . . . ?
C005 C003 C007 C00B -10.4(7) . . . 3_767 ?
C005 C003 C008 C006 8.6(6) . . . . ?
C005 C003 C008 C00J -168.9(4) . . . . ?
C005 C004 C006 C008 9.1(6) 3_767 . . . ?
C005 C004 C009 C00B -10.4(6) 3_767 . . . ?
C006 C004 C009 C00B 178.0(4) . . . . ?
C007 C003 C005 C004 23.6(5) . . . 3_767 ?
C007 C003 C005 C005 146.9(5) . . . 3_767 ?
C007 C003 C005 C00D -92.6(5) . . . . ?
C007 C003 C008 C006 -178.9(4) . . . . ?
C007 C003 C008 C00J 3.6(7) . . . . ?
C007 C00B C00L C00T 56.7(7) 3_767 . . . ?
C007 C00B C00L C00X 124.7(6) 3_767 . . . ?
C007 C00B C00L C00Y -61.4(7) 3_767 . . . ?
C007 C00B C00L C00Z -118.3(7) 3_767 . . . ?
C007 C00B C00L C010 -177.5(6) 3_767 . . . ?
C007 C00B C00L C011 11.1(7) 3_767 . . . ?
C008 C003 C005 C004 -163.5(4) . . . 3_767 ?
C008 C003 C005 C005 -40.2(6) . . . 3_767 ?
C008 C003 C005 C00D 80.3(4) . . . . ?
C008 C003 C007 C00B 177.2(4) . . . 3_767 ?
C009 C004 C006 C008 -179.2(4) . . . . ?
C009 C00B C00L C00T -124.8(7) . . . . ?
C009 C00B C00L C00X -56.8(7) . . . . ?
C009 C00B C00L C00Y 117.1(6) . . . . ?
C009 C00B C00L C00Z 60.2(8) . . . . ?
C009 C00B C00L C010 0.9(7) . . . . ?
C009 C00B C00L C011 -170.5(6) . . . . ?
C00A C00A C00F C00C 39.9(6) 3_665 . . . ?
C00A C00A C00F C00G -147.3(5) 3_665 . . . ?
C00A C00E C00H C00C -8.6(6) 3_665 . . . ?
C00A C00E C00I C00M 9.2(7) 3_665 . . 3_665 ?
C00A C00F C00G C00M 9.6(7) . . . . ?
C00C C00F C00G C00M -178.1(5) . . . . ?
C00E C00A C00F C00C 163.9(4) 3_665 . . . ?
C00E C00A C00F C00G -23.2(6) 3_665 . . . ?
C00F C00C C00H C00E -8.4(7) . . . . ?
C00F C00G C00M C00I 5.8(7) . . . 3_665 ?
C00F C00G C00M C00Q -175.6(5) . . . . ?
C00G C00M C00Q C00R -127.0(7) . . . . ?
C00G C00M C00Q C00S 8.2(8) . . . . ?
C00G C00M C00Q C00W 118.5(6) . . . . ?
C00G C00M C00Q C9 -61.5(8) . . . . ?
C00G C00M C00Q C10 55.0(10) . . . . ?
C00G C00M C00Q C11 -166.2(10) . . . . ?
C00H C00C C00F C00A -8.7(6) . . . . ?
C00H C00C C00F C00G 179.0(4) . . . . ?
C00H C00E C00I C00M -178.4(5) . . . 3_665 ?
C00I C00E C00H C00C 178.9(4) . . . . ?
C00I C00M C00Q C00R 51.5(9) 3_665 . . . ?
C00I C00M C00Q C00S -173.2(6) 3_665 . . . ?
C00I C00M C00Q C00W -63.0(6) 3_665 . . . ?
C00I C00M C00Q C9 117.1(8) 3_665 . . . ?
C00I C00M C00Q C10 -126.4(9) 3_665 . . . ?
C00I C00M C00Q C11 12.3(12) 3_665 . . . ?
C00K C00A C00F C00C -79.9(5) . . . . ?
C00K C00A C00F C00G 92.9(5) . . . . ?
C00N C00C C00F C00A 168.7(4) . . . . ?
C00N C00C C00F C00G -3.6(7) . . . . ?
C00N C00C C00H C00E 174.2(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9771(19)
2 0.0229(19)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6443 -5.1445 9.1312 0.9586 -0.2845 -0.0093
0.4588 -10.7874 5.3294 0.9374 0.3313 0.1076
1.7597 -12.2887 2.5300 0.7885 0.6043 0.1149
-0.1953 13.5937 0.8100 -0.5434 -0.7902 0.2836
2.9151 -12.5813 -0.5097 0.5632 0.8183 0.1149
3.0565 -12.1360 -3.6142 0.2845 0.9586 -0.0091
-1.6688 10.5679 6.2181 0.0248 -0.9564 0.2909
3.2182 -7.1763 -8.3264 -0.3310 0.9360 -0.1194
4.4854 6.0609 4.0345 0.1334 -0.3749 0.9174
3.8621 -3.0121 -9.5205 -0.6083 0.7936 -0.0090
7.3901 2.8383 -1.5100 -0.1456 0.1912 0.9707
3.3602 1.0877 -9.8131 -0.8238 0.5668 -0.0089
2.0450 -1.7806 7.6986 0.7564 -0.2240 0.6145
-6.6570 -3.7421 -0.7263 0.0089 -0.0004 -1.0000
5.5789 0.1241 3.6123 0.3797 0.0104 0.9251
2.6361 9.1104 -7.3201 -0.9842 -0.0251 0.1755
1.9037 11.8076 -4.9099 -0.9132 -0.3227 0.2490
1.0632 -12.7621 2.4607 0.7936 0.6083 0.0089
0.2998 13.5468 0.8458 -0.5310 -0.7714 0.3506
-0.6702 10.5619 6.0209 0.0232 -0.9097 0.4146
-2.1709 3.7917 9.4180 0.5896 -0.7694 0.2456
