#------------------------------------------------------------------------------
#$Date: 2021-01-07 04:18:49 +0100 (jue 07 de ene de 2021) $
#$Revision: 260592 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/63/7706340.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_7706340
loop_
_publ_author_name
'Laird, Mathilde'
'Totée, Cédric'
'Gaveau, Philippe'
'Silly, Gilles'
'Van der Lee, Arie'
'Carcel, Carole'
'Unno, Masafumi'
'Bartlett, John R.'
'Wong Chi Man, Michel'
_publ_section_title
;
 Functionalised polyhedral oligomeric silsesquioxane with encapsulated
 fluoride - first observation of fluxional SiF interactions in POSS.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              81
_journal_page_last               89
_journal_paper_doi               10.1039/d0dt03057k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '3(C64 H56 O12 Si8), 2(C16 H36 N), 3(F)'
_chemical_formula_sum            'C224 H240 F3 N2 O36 Si24'
_chemical_formula_weight         4267.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                80.895(5)
_cell_angle_beta                 81.259(5)
_cell_angle_gamma                81.193(4)
_cell_formula_units_Z            1
_cell_length_a                   13.6092(7)
_cell_length_b                   13.6117(7)
_cell_length_c                   39.217(2)
_cell_measurement_reflns_used    6318
_cell_measurement_temperature    175
_cell_measurement_theta_max      20.6210
_cell_measurement_theta_min      2.0310
_cell_volume                     7027.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0143
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  27.00   1.00  195.00    --   -5.54-100.00  30.00   41
  2  ω    -17.00  47.00   1.00  195.00    --    6.24-100.00 -30.00   64
  3  ω    -12.00  75.00   1.00  195.00    --    6.24  57.00-150.00   87
  4  ω    -21.00  11.00   1.00  195.00    --    6.24-100.00-150.00   32
  5  ω    -32.00  79.00   1.00  195.00    --    6.24  19.00 150.00  111
;
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0099898000
_diffrn_orient_matrix_UB_12      -0.0510754000
_diffrn_orient_matrix_UB_13      -0.0027130000
_diffrn_orient_matrix_UB_21      0.0315975000
_diffrn_orient_matrix_UB_22      -0.0102303000
_diffrn_orient_matrix_UB_23      0.0132773000
_diffrn_orient_matrix_UB_31      -0.0416277000
_diffrn_orient_matrix_UB_32      -0.0110215000
_diffrn_orient_matrix_UB_33      0.0125269000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14685
_diffrn_reflns_theta_full        20.831
_diffrn_reflns_theta_max         20.831
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2249
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1284
_refine_ls_shift/su_max          0.0014883
_refine_ls_shift/su_mean         0.0000195
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are:
 17.1 6.23 10.8 3.99 -0.739
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1641
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1402
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                10540
_reflns_number_total             14685
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.33
_oxford_diffrn_Wilson_scale      0.82
_oxford_refine_ls_r_factor_ref   0.1284
_oxford_refine_ls_scale          1.687(5)
_oxford_reflns_number_all        14685
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d0dt03057k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7027.7(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7706340
_cell_oxdiff_length_a            13.6092(7)
_cell_oxdiff_length_b            13.6117(7)
_cell_oxdiff_length_c            39.217(2)
_cell_oxdiff_angle_alpha         80.895(5)
_cell_oxdiff_angle_beta          81.259(5)
_cell_oxdiff_angle_gamma         81.193(4)
_cell_oxdiff_volume              7027.7(6)
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_montpellier_reflns_maxres       1.19
_montpellier_reflns_completeness_maxres 99.85
_montpellier_reflns_redundancy_maxres 2.92
_publcif_funding_html
;
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.5932(2) 0.3778(2) 0.19572(8) 0.0507 1.0000 Uani . . . . . .
O2 O 0.6482(4) 0.4073(5) 0.22590(19) 0.0539 1.0000 Uani . . . . . .
Si3 Si 0.7564(2) 0.4127(2) 0.23762(9) 0.0540 1.0000 Uani . . . . . .
O4 O 0.8247(5) 0.3047(5) 0.24153(18) 0.0531 1.0000 Uani . . . . . .
Si5 Si 0.8786(2) 0.2156(2) 0.21998(9) 0.0556 1.0000 Uani . . . . . .
O6 O 0.9659(5) 0.2491(5) 0.1898(2) 0.0607 1.0000 Uani . . . . . .
Si7 Si 0.9832(2) 0.3273(2) 0.15428(9) 0.0591 1.0000 Uani . . . . . .
O8 O 0.9323(5) 0.2975(6) 0.1231(2) 0.0652 1.0000 Uani . . . . . .
Si9 Si 0.8229(2) 0.2935(3) 0.11291(9) 0.0662 1.0000 Uani . . . . . .
O10 O 0.7518(5) 0.4016(6) 0.1081(2) 0.0724 1.0000 Uani . . . . . .
Si11 Si 0.6989(2) 0.4894(3) 0.13022(10) 0.0664 1.0000 Uani . . . . . .
O12 O 0.6103(5) 0.4541(5) 0.15997(19) 0.0557 1.0000 Uani . . . . . .
O13 O 0.7755(5) 0.5440(5) 0.1450(2) 0.0607 1.0000 Uani . . . . . .
Si14 Si 0.8604(2) 0.5259(2) 0.17151(10) 0.0609 1.0000 Uani . . . . . .
O15 O 0.9544(5) 0.4432(5) 0.1601(2) 0.0590 1.0000 Uani . . . . . .
O16 O 0.8132(5) 0.4963(5) 0.2118(2) 0.0615 1.0000 Uani . . . . . .
C21 C 1.0332(13) 0.9277(9) 0.1518(5) 0.1277 1.0000 Uani D U . . . .
C22 C 0.9857(13) 1.0151(11) 0.1402(5) 0.1336 1.0000 Uani D U . . . .
O33 O 0.7656(5) 0.2081(6) 0.13747(19) 0.0662 1.0000 Uani . . . . . .
Si34 Si 0.7167(2) 0.1806(2) 0.17804(9) 0.0573 1.0000 Uani . . . . . .
O35 O 0.7996(5) 0.1618(5) 0.2043(2) 0.0635 1.0000 Uani . . . . . .
O36 O 0.6220(5) 0.2612(5) 0.18933(19) 0.0572 1.0000 Uani . . . . . .
C41 C 0.5521(12) -0.2190(9) 0.1823(5) 0.1169 1.0000 Uani D U . . . .
C42 C 0.5870(13) -0.3079(11) 0.1958(5) 0.1278 1.0000 Uani D U . . . .
C50 C 1.1215(9) 0.3071(11) 0.1418(3) 0.0714 1.0000 Uani . . . . . .
C51 C 1.1768(10) 0.3864(10) 0.1305(4) 0.0941 1.0000 Uani . . . . . .
C52 C 1.2815(11) 0.3675(14) 0.1198(5) 0.1172 1.0000 Uani . . . . . .
C53 C 1.3286(7) 0.2713(15) 0.1192(4) 0.0941 1.0000 Uani D U . . . .
C54 C 1.4387(7) 0.2500(12) 0.1077(4) 0.1070 1.0000 Uani D U . . . .
C55 C 1.5051(10) 0.3107(13) 0.1047(4) 0.1178 1.0000 Uani D U . . . .
C56 C 1.2727(13) 0.1988(14) 0.1289(7) 0.1782 1.0000 Uani . . . . . .
C57 C 1.1727(13) 0.2153(13) 0.1424(6) 0.1442 1.0000 Uani . . . . . .
C62 C 1.0939(14) -0.1301(12) 0.3134(5) 0.1400 1.0000 Uani D U . . . .
C63 C 1.0841(15) -0.1405(16) 0.3471(5) 0.1501 1.0000 Uani D U . . . .
C70 C 0.6659(13) 0.5432(13) 0.3840(4) 0.1233 1.0000 Uani D U . . . .
C73 C 0.4570(7) 0.3937(8) 0.2118(3) 0.0472 1.0000 Uani . . . . . .
C74 C 0.3923(8) 0.3426(9) 0.2008(3) 0.0665 1.0000 Uani . . . . . .
C75 C 0.2900(9) 0.3576(11) 0.2117(3) 0.0759 1.0000 Uani . . . . . .
C76 C 0.2495(8) 0.4252(9) 0.2341(3) 0.0618 1.0000 Uani . . . . . .
C77 C 0.3132(9) 0.4763(10) 0.2453(3) 0.0724 1.0000 Uani . . . . . .
C78 C 0.4149(8) 0.4625(8) 0.2353(3) 0.0619 1.0000 Uani . . . . . .
C79 C 0.1416(10) 0.4416(10) 0.2461(4) 0.0814 1.0000 Uani . . . . . .
C80 C 0.0681(10) 0.3978(13) 0.2417(3) 0.0966 1.0000 Uani . . . . . .
Si81 Si 0.6415(2) 0.1232(2) 0.48721(8) 0.0548 1.0000 Uani . . . . . .
O82 O 0.6967(5) 0.0152(5) 0.47668(18) 0.0584 1.0000 Uani . . . . . .
Si83 Si 0.6730(2) -0.0968(2) 0.47496(8) 0.0569 1.0000 Uani . . . . . .
O84 O 0.5954(5) -0.1018(5) 0.44777(18) 0.0614 1.0000 Uani . . . . . .
Si85 Si 0.4803(2) -0.0651(2) 0.44182(9) 0.0594 1.0000 Uani . . . . . .
O86 O 0.4002(5) -0.1157(5) 0.47209(19) 0.0652 1.0000 Uani . . . . . .
O87 O 0.4551(5) 0.0561(5) 0.43413(18) 0.0609 1.0000 Uani . . . . . .
Si88 Si 0.4470(2) 0.1550(2) 0.45376(8) 0.0596 1.0000 Uani . . . . . .
O89 O 0.3590(5) 0.1579(5) 0.48703(18) 0.0611 1.0000 Uani . . . . . .
O90 O 0.5558(5) 0.1721(5) 0.46318(18) 0.0604 1.0000 Uani . . . . . .
C91 C 0.4085(8) 0.2641(8) 0.4229(3) 0.0582 1.0000 Uani . . . . . .
C92 C 0.4766(9) 0.3037(10) 0.3952(3) 0.0813 1.0000 Uani . . . . . .
C93 C 0.4480(11) 0.3862(9) 0.3723(4) 0.0876 1.0000 Uani . . . . . .
C94 C 0.3549(10) 0.4311(8) 0.3734(3) 0.0621 1.0000 Uani . . . . . .
C95 C 0.2842(9) 0.3944(9) 0.3999(3) 0.0695 1.0000 Uani . . . . . .
C96 C 0.3134(8) 0.3138(8) 0.4241(3) 0.0603 1.0000 Uani . . . . . .
C97 C 0.3228(12) 0.5184(9) 0.3473(4) 0.0801 1.0000 Uani . . . . . .
C98 C 0.2337(18) 0.5630(14) 0.3432(5) 0.1431 1.0000 Uani . . . . . .
C103 C 0.4213(15) -0.2145(14) 0.3064(4) 0.1391 1.0000 Uani D U . . . .
C104 C 0.4761(16) -0.1952(15) 0.2767(5) 0.1573 1.0000 Uani D U . . . .
C113 C 1.0713(11) -0.3364(10) 0.4211(4) 0.0956 1.0000 Uani . . . . . .
C114 C 1.1619(10) -0.3315(11) 0.4273(4) 0.0993 1.0000 Uani . . . . . .
C119 C 0.9660(12) 0.4084(11) 0.4657(5) 0.1118 1.0000 Uani . U . . . .
C120 C 1.0577(13) 0.3884(13) 0.4717(4) 0.1113 1.0000 Uani . U . . . .
F123 F 0.7927(4) 0.3512(4) 0.17375(17) 0.0617 1.0000 Uani . . . . . .
F124 F 0.5000 0.0000 0.5000 0.0606 1.0000 Uani S . . . . .
N131 N 0.2677(8) 0.1673(9) 0.3234(3) 0.0776 1.0000 Uani . . . . . .
C132 C 0.2129(16) 0.2659(13) 0.3290(5) 0.1312 1.0000 Uani . . . . . .
C133 C 0.104(2) 0.270(2) 0.3333(8) 0.2421 1.0000 Uani D U . . . .
C134 C 0.052(2) 0.371(2) 0.3419(7) 0.2457 1.0000 Uani D U . . . .
C135 C 0.2333(13) 0.0862(12) 0.3499(4) 0.1112 1.0000 Uani . . . . . .
C136 C 0.2240(11) 0.0956(12) 0.3861(4) 0.1061 1.0000 Uani . . . . . .
C137 C 0.1674(14) 0.0264(16) 0.4123(4) 0.1341 1.0000 Uani . . . . . .
C138 C 0.1552(15) 0.0365(17) 0.4474(5) 0.1516 1.0000 Uani . . . . . .
C139 C 0.3779(13) 0.1703(13) 0.3240(4) 0.1053 1.0000 Uani . . . . . .
C140 C 0.4312(13) 0.2444(16) 0.2987(4) 0.1275 1.0000 Uani . . . . . .
C141 C 0.5381(13) 0.2315(19) 0.2977(5) 0.1521 1.0000 Uani . . . . . .
C142 C 0.5979(16) 0.1453(18) 0.2820(6) 0.1770 1.0000 Uani . . . . . .
C143 C 0.2513(16) 0.1449(16) 0.2861(5) 0.1347 1.0000 Uani . . . . . .
C144 C 0.302(2) 0.0601(18) 0.2729(6) 0.1870 1.0000 Uani . . . . . .
C145 C 0.270(3) 0.064(3) 0.2347(8) 0.2765 1.0000 Uani . . . . . .
C146 C 0.302(3) -0.031(3) 0.2204(9) 0.3396 1.0000 Uani . . . . . .
C153 C 0.9080(18) 0.141(2) -0.0291(5) 0.1940 1.0000 Uani D U . . . .
C45 C 0.8496(11) 0.2544(15) 0.0697(4) 0.1395 1.0000 Uani D U . . . .
C46 C 0.7837(12) 0.2848(16) 0.0449(4) 0.1470 1.0000 Uani D U . . . .
C47 C 0.7966(13) 0.2500(16) 0.0127(4) 0.1579 1.0000 Uani D U . . . .
C471 C 0.8810(14) 0.1814(17) 0.0049(5) 0.1697 1.0000 Uani D U . . . .
C48 C 0.9555(14) 0.1530(19) 0.0265(4) 0.1698 1.0000 Uani D U . . . .
C49 C 0.9337(12) 0.1910(16) 0.0580(5) 0.1552 1.0000 Uani D U . . . .
C25 C 0.6388(9) 0.5795(14) 0.0974(4) 0.1519 1.0000 Uani D U . . . .
C26 C 0.6241(9) 0.6826(14) 0.0976(4) 0.1617 1.0000 Uani D U . . . .
C27 C 0.5730(9) 0.7524(15) 0.0736(4) 0.1751 1.0000 Uani D U . . . .
C31 C 0.5493(9) 0.6098(14) 0.0449(4) 0.1799 1.0000 Uani D U . . . .
C32 C 0.6010(8) 0.5487(16) 0.0702(4) 0.1680 1.0000 Uani D U . . . .
C28 C 0.5377(9) 0.7117(14) 0.0481(4) 0.1876 1.0000 Uani D U . . . .
C29 C 0.486(2) 0.7832(17) 0.0215(5) 0.2172 1.0000 Uani D U . . . .
C291 C 0.452(2) 0.8764(18) 0.0248(7) 0.2373 1.0000 Uani D U . . . .
C154 C 0.8706(19) 0.112(2) -0.0537(6) 0.2131 1.0000 Uani D U . . . .
C701 C 0.6347(14) 0.6312(13) 0.3931(6) 0.1469 1.0000 Uani D U . . . .
C17 C 0.9098(11) 0.6402(9) 0.1672(5) 0.1169 1.0000 Uani D U . . . .
C18 C 0.8657(12) 0.7327(8) 0.1530(5) 0.1312 1.0000 Uani D U . . . .
C19 C 0.8972(12) 0.8268(9) 0.1481(5) 0.1320 1.0000 Uani D U . . . .
C20 C 0.9884(11) 0.8323(9) 0.1583(5) 0.1234 1.0000 Uani D U . . . .
C23 C 1.0418(13) 0.7438(9) 0.1716(5) 0.1377 1.0000 Uani D U . . . .
C24 C 1.0009(12) 0.6542(10) 0.1756(6) 0.1371 1.0000 Uani D U . . . .
C147 C -0.027(2) 0.407(2) 0.3694(7) 0.2498 1.0000 Uani D U . . . .
C107 C 0.7921(7) -0.1633(8) 0.4573(3) 0.0711 1.0000 Uani D U . . . .
C108 C 0.8857(6) -0.1376(9) 0.4595(3) 0.0751 1.0000 Uani D U . . . .
C109 C 0.9775(7) -0.1918(8) 0.4491(3) 0.0741 1.0000 Uani D U . . . .
C110 C 0.9781(8) -0.2749(8) 0.4324(3) 0.0782 1.0000 Uani D U . . . .
C111 C 0.8865(7) -0.3028(9) 0.4297(4) 0.0840 1.0000 Uani D U . . . .
C112 C 0.7956(7) -0.2461(8) 0.4401(3) 0.0781 1.0000 Uani D U . . . .
C58 C 0.9410(9) 0.1187(8) 0.2508(3) 0.0797 1.0000 Uani D U . . . .
C59 C 0.9396(10) 0.1219(9) 0.2858(3) 0.0873 1.0000 Uani D U . . . .
C60 C 0.9848(10) 0.0442(9) 0.3084(4) 0.1005 1.0000 Uani D U . . . .
C61 C 1.0366(12) -0.0396(10) 0.2945(4) 0.1161 1.0000 Uani D U . . . .
C64 C 1.0369(13) -0.0532(11) 0.2602(4) 0.1246 1.0000 Uani D U . . . .
C65 C 0.9869(12) 0.0277(9) 0.2404(4) 0.1182 1.0000 Uani D U . . . .
C66 C 0.7319(9) 0.4536(8) 0.2810(3) 0.0675 1.0000 Uani D U . . . .
C67 C 0.6871(11) 0.5492(9) 0.2862(3) 0.0969 1.0000 Uani D U . . . .
C68 C 0.6646(12) 0.5839(11) 0.3185(3) 0.1057 1.0000 Uani D U . . . .
C69 C 0.6849(11) 0.5181(9) 0.3478(3) 0.1006 1.0000 Uani D U . . . .
C71 C 0.7217(11) 0.4196(10) 0.3439(3) 0.1043 1.0000 Uani D U . . . .
C72 C 0.7449(11) 0.3876(10) 0.3113(3) 0.0935 1.0000 Uani D U . . . .
C115 C 0.7386(7) 0.2072(7) 0.4783(4) 0.0806 1.0000 Uani D U . . . .
C116 C 0.8410(7) 0.1739(9) 0.4792(4) 0.0881 1.0000 Uani D U . . . .
C117 C 0.9153(9) 0.2372(7) 0.4734(4) 0.0960 1.0000 Uani D U . . . .
C118 C 0.8912(9) 0.3406(8) 0.4691(4) 0.0938 1.0000 Uani D U . . . .
C121 C 0.7897(8) 0.3719(9) 0.4702(4) 0.1008 1.0000 Uani D U . . . .
C122 C 0.7152(9) 0.3110(7) 0.4752(4) 0.0958 1.0000 Uani D U . . . .
C37 C 0.6661(9) 0.0611(9) 0.1814(4) 0.0924 1.0000 Uani D U . . . .
C38 C 0.5837(10) 0.0525(10) 0.1660(5) 0.1123 1.0000 Uani D U . . . .
C39 C 0.5461(12) -0.0365(9) 0.1652(5) 0.1207 1.0000 Uani D U . . . .
C40 C 0.5905(11) -0.1216(9) 0.1839(4) 0.1097 1.0000 Uani D U . . . .
C43 C 0.6753(12) -0.1184(10) 0.1988(5) 0.1234 1.0000 Uani D U . . . .
C44 C 0.7087(12) -0.0272(9) 0.1992(5) 0.1164 1.0000 Uani D U . . . .
C99 C 0.4643(9) -0.1096(10) 0.4018(3) 0.0802 1.0000 Uani D U . . . .
C100 C 0.3933(11) -0.1712(10) 0.3998(3) 0.0952 1.0000 Uani D U . . . .
C101 C 0.3801(12) -0.2025(12) 0.3689(3) 0.1105 1.0000 Uani D U . . . .
C102 C 0.4411(11) -0.1752(12) 0.3382(3) 0.1128 1.0000 Uani D U . . . .
C105 C 0.5173(11) -0.1190(11) 0.3392(3) 0.1035 1.0000 Uani D U . . . .
C106 C 0.5250(11) -0.0865(10) 0.3707(3) 0.0943 1.0000 Uani D U . . . .
H211 H 1.0987 0.9247 0.1565 0.1529 1.0000 Uiso R . . . . .
H221 H 1.0181 1.0722 0.1366 0.1611 1.0000 Uiso R . . . . .
H222 H 0.9197 1.0200 0.1354 0.1610 1.0000 Uiso R . . . . .
H411 H 0.4979 -0.2150 0.1700 0.1400 1.0000 Uiso R . . . . .
H421 H 0.6404 -0.3160 0.2087 0.1531 1.0000 Uiso R . . . . .
H422 H 0.5581 -0.3627 0.1924 0.1532 1.0000 Uiso R . . . . .
H511 H 1.1453 0.4519 0.1297 0.1120 1.0000 Uiso R . . . . .
H521 H 1.3185 0.4210 0.1131 0.1409 1.0000 Uiso R . . . . .
H541 H 1.4625 0.1860 0.1022 0.1281 1.0000 Uiso R . . . . .
H551 H 1.5722 0.2887 0.0976 0.1411 1.0000 Uiso R . . . . .
H552 H 1.4849 0.3759 0.1099 0.1411 1.0000 Uiso R . . . . .
H561 H 1.3018 0.1333 0.1267 0.2120 1.0000 Uiso R . . . . .
H571 H 1.1403 0.1603 0.1524 0.1710 1.0000 Uiso R . . . . .
H621 H 1.1362 -0.1781 0.3013 0.1691 1.0000 Uiso R . . . . .
H631 H 1.1187 -0.1969 0.3590 0.1801 1.0000 Uiso R . . . . .
H632 H 1.0427 -0.0914 0.3587 0.1800 1.0000 Uiso R . . . . .
H701 H 0.6782 0.4907 0.4020 0.1479 1.0000 Uiso R . . . . .
H741 H 0.4168 0.2956 0.1857 0.0800 1.0000 Uiso R . . . . .
H751 H 0.2478 0.3218 0.2036 0.0911 1.0000 Uiso R . . . . .
H771 H 0.2871 0.5230 0.2602 0.0872 1.0000 Uiso R . . . . .
H781 H 0.4563 0.4985 0.2441 0.0741 1.0000 Uiso R . . . . .
H791 H 0.1229 0.4939 0.2595 0.0982 1.0000 Uiso R . . . . .
H801 H 0.0035 0.4190 0.2519 0.1161 1.0000 Uiso R . . . . .
H802 H 0.0801 0.3453 0.2285 0.1161 1.0000 Uiso R . . . . .
H921 H 0.5423 0.2725 0.3924 0.0961 1.0000 Uiso R . . . . .
H931 H 0.4964 0.4116 0.3549 0.1050 1.0000 Uiso R . . . . .
H951 H 0.2182 0.4235 0.4013 0.0821 1.0000 Uiso R . . . . .
H961 H 0.2655 0.2930 0.4423 0.0721 1.0000 Uiso R . . . . .
H971 H 0.3754 0.5443 0.3316 0.0969 1.0000 Uiso R . . . . .
H981 H 0.1779 0.5408 0.3578 0.1701 1.0000 Uiso R . . . . .
H982 H 0.2247 0.6178 0.3257 0.1701 1.0000 Uiso R . . . . .
H1031 H 0.3693 -0.2531 0.3078 0.1670 1.0000 Uiso R . . . . .
H1041 H 0.5289 -0.1572 0.2751 0.1881 1.0000 Uiso R . . . . .
H1042 H 0.4624 -0.2197 0.2572 0.1882 1.0000 Uiso R . . . . .
H1131 H 1.0653 -0.3851 0.4077 0.1141 1.0000 Uiso R . . . . .
H1141 H 1.1733 -0.2843 0.4405 0.1181 1.0000 Uiso R . . . . .
H1142 H 1.2156 -0.3754 0.4186 0.1181 1.0000 Uiso R . . . . .
H1191 H 0.9435 0.4756 0.4585 0.1330 1.0000 Uiso R . . . . .
H1201 H 1.0981 0.4392 0.4684 0.1441 1.0000 Uiso R . . . . .
H1202 H 1.0844 0.3225 0.4790 0.1441 1.0000 Uiso R . . . . .
H1321 H 0.2312 0.2837 0.3499 0.1570 1.0000 Uiso R . . . . .
H1322 H 0.2327 0.3141 0.3092 0.1570 1.0000 Uiso R . . . . .
H1331 H 0.0832 0.2189 0.3519 0.2920 1.0000 Uiso R . . . . .
H1332 H 0.0838 0.2586 0.3117 0.2920 1.0000 Uiso R . . . . .
H1341 H 0.1080 0.4046 0.3443 0.2960 1.0000 Uiso R . . . . .
H1342 H 0.0247 0.3999 0.3206 0.2960 1.0000 Uiso R . . . . .
H1351 H 0.2804 0.0263 0.3464 0.1340 1.0000 Uiso R . . . . .
H1352 H 0.1676 0.0765 0.3452 0.1341 1.0000 Uiso R . . . . .
H1361 H 0.2916 0.0878 0.3920 0.1271 1.0000 Uiso R . . . . .
H1362 H 0.1914 0.1630 0.3888 0.1271 1.0000 Uiso R . . . . .
H1371 H 0.2033 -0.0404 0.4105 0.1600 1.0000 Uiso R . . . . .
H1372 H 0.1010 0.0309 0.4055 0.1600 1.0000 Uiso R . . . . .
H1381 H 0.1262 -0.0198 0.4608 0.2270 1.0000 Uiso R . . . . .
H1382 H 0.2189 0.0394 0.4546 0.2270 1.0000 Uiso R . . . . .
H1383 H 0.1111 0.0974 0.4512 0.2270 1.0000 Uiso R . . . . .
H1391 H 0.3855 0.1824 0.3471 0.1260 1.0000 Uiso R . . . . .
H1392 H 0.4125 0.1044 0.3200 0.1261 1.0000 Uiso R . . . . .
H1401 H 0.4053 0.3105 0.3048 0.1521 1.0000 Uiso R . . . . .
H1402 H 0.4163 0.2402 0.2756 0.1521 1.0000 Uiso R . . . . .
H1411 H 0.5525 0.2251 0.3215 0.1830 1.0000 Uiso R . . . . .
H1412 H 0.5611 0.2923 0.2845 0.1830 1.0000 Uiso R . . . . .
H1421 H 0.6671 0.1425 0.2850 0.2679 1.0000 Uiso R . . . . .
H1422 H 0.5736 0.0840 0.2933 0.2680 1.0000 Uiso R . . . . .
H1423 H 0.5919 0.1534 0.2576 0.2680 1.0000 Uiso R . . . . .
H1431 H 0.2698 0.2018 0.2693 0.1630 1.0000 Uiso R . . . . .
H1432 H 0.1802 0.1410 0.2871 0.1630 1.0000 Uiso R . . . . .
H1441 H 0.3741 0.0599 0.2714 0.2240 1.0000 Uiso R . . . . .
H1442 H 0.2826 0.0006 0.2879 0.2240 1.0000 Uiso R . . . . .
H1451 H 0.3009 0.1180 0.2193 0.3320 1.0000 Uiso R . . . . .
H1452 H 0.1979 0.0790 0.2362 0.3320 1.0000 Uiso R . . . . .
H1531 H 0.9777 0.1304 -0.0344 0.2310 1.0000 Uiso R . . . . .
H461 H 0.7279 0.3308 0.0501 0.1750 1.0000 Uiso R . . . . .
H471 H 0.7501 0.2717 -0.0030 0.1880 1.0000 Uiso R . . . . .
H481 H 1.0149 0.1120 0.0203 0.2031 1.0000 Uiso R . . . . .
H491 H 0.9819 0.1721 0.0731 0.1851 1.0000 Uiso R . . . . .
H261 H 0.6503 0.7067 0.1148 0.1930 1.0000 Uiso R . . . . .
H271 H 0.5639 0.8207 0.0750 0.2080 1.0000 Uiso R . . . . .
H311 H 0.5249 0.5852 0.0273 0.2141 1.0000 Uiso R . . . . .
H321 H 0.6108 0.4802 0.0685 0.2000 1.0000 Uiso R . . . . .
H291 H 0.4769 0.7619 0.0008 0.2559 1.0000 Uiso R . . . . .
H2911 H 0.4637 0.8892 0.0465 0.2761 1.0000 Uiso R . . . . .
H2912 H 0.4208 0.9272 0.0096 0.2761 1.0000 Uiso R . . . . .
H1541 H 0.9119 0.0984 -0.0742 0.2541 1.0000 Uiso R . . . . .
H1542 H 0.8018 0.1086 -0.0511 0.2542 1.0000 Uiso R . . . . .
H7011 H 0.6258 0.6383 0.4169 0.1761 1.0000 Uiso R . . . . .
H7012 H 0.6215 0.6866 0.3761 0.1761 1.0000 Uiso R . . . . .
H181 H 0.8040 0.7316 0.1456 0.1581 1.0000 Uiso R . . . . .
H191 H 0.8587 0.8838 0.1382 0.1591 1.0000 Uiso R . . . . .
H231 H 1.1057 0.7440 0.1778 0.1651 1.0000 Uiso R . . . . .
H241 H 1.0399 0.5967 0.1852 0.1651 1.0000 Uiso R . . . . .
H1471 H -0.0195 0.4742 0.3722 0.3760 1.0000 Uiso R . . . . .
H1472 H -0.0208 0.3634 0.3910 0.3760 1.0000 Uiso R . . . . .
H1473 H -0.0916 0.4061 0.3624 0.3760 1.0000 Uiso R . . . . .
H1081 H 0.8870 -0.0783 0.4686 0.0901 1.0000 Uiso R . . . . .
H1091 H 1.0375 -0.1729 0.4531 0.0892 1.0000 Uiso R . . . . .
H1111 H 0.8853 -0.3626 0.4208 0.1009 1.0000 Uiso R . . . . .
H1121 H 0.7359 -0.2637 0.4354 0.0942 1.0000 Uiso R . . . . .
H591 H 0.9064 0.1789 0.2949 0.1041 1.0000 Uiso R . . . . .
H601 H 0.9807 0.0486 0.3322 0.1200 1.0000 Uiso R . . . . .
H641 H 1.0680 -0.1116 0.2512 0.1501 1.0000 Uiso R . . . . .
H651 H 0.9844 0.0203 0.2171 0.1422 1.0000 Uiso R . . . . .
H671 H 0.6704 0.5934 0.2666 0.1162 1.0000 Uiso R . . . . .
H681 H 0.6365 0.6499 0.3204 0.1272 1.0000 Uiso R . . . . .
H711 H 0.7317 0.3729 0.3638 0.1251 1.0000 Uiso R . . . . .
H721 H 0.7702 0.3203 0.3097 0.1121 1.0000 Uiso R . . . . .
H1161 H 0.8607 0.1051 0.4840 0.1061 1.0000 Uiso R . . . . .
H1171 H 0.9826 0.2092 0.4724 0.1141 1.0000 Uiso R . . . . .
H1211 H 0.7688 0.4415 0.4669 0.1210 1.0000 Uiso R . . . . .
H1221 H 0.6481 0.3400 0.4769 0.1152 1.0000 Uiso R . . . . .
H381 H 0.5499 0.1116 0.1550 0.1351 1.0000 Uiso R . . . . .
H391 H 0.4929 -0.0386 0.1529 0.1451 1.0000 Uiso R . . . . .
H431 H 0.7105 -0.1780 0.2087 0.1482 1.0000 Uiso R . . . . .
H441 H 0.7610 -0.0254 0.2119 0.1392 1.0000 Uiso R . . . . .
H1001 H 0.3529 -0.1927 0.4202 0.1141 1.0000 Uiso R . . . . .
H1011 H 0.3298 -0.2423 0.3689 0.1323 1.0000 Uiso R . . . . .
H1051 H 0.5616 -0.1031 0.3192 0.1241 1.0000 Uiso R . . . . .
H1061 H 0.5749 -0.0466 0.3709 0.1130 1.0000 Uiso R . . . . .
H1461 H 0.2827 -0.0253 0.1978 0.3681 1.0000 Uiso R . . . . .
H1462 H 0.3730 -0.0486 0.2190 0.3681 1.0000 Uiso R . . . . .
H1463 H 0.2703 -0.0823 0.2354 0.3681 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 2.15 2.8 12.95 0.034 99.2 99.15
1 2.15 1.71 3.0 5.41 0.070 100.0 99.58
2 1.71 1.49 3.2 3.74 0.108 100.0 99.72
3 1.49 1.36 3.3 3.10 0.128 100.0 99.79
4 1.36 1.26 2.8 3.21 0.133 100.0 99.83
5 1.26 1.19 2.4 2.68 0.143 100.0 99.85
6 1.19 1.13 2.2 1.69 0.216 100.0 99.87
7 1.13 1.08 2.0 1.25 0.263 99.7 99.85
8 1.08 1.04 1.7 0.80 0.359 99.3 99.79
9 1.04 1.00 1.5 0.64 0.403 97.3 99.54
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Si1 . Si3 . 17.9(2) yes
O2 . Si1 . Si11 . 101.7(3) yes
Si3 . Si1 . Si11 . 89.94(11) yes
O2 . Si1 . O12 . 111.2(4) yes
Si3 . Si1 . O12 . 103.6(3) yes
Si11 . Si1 . O12 . 19.6(2) yes
O2 . Si1 . Si34 . 103.6(3) yes
Si3 . Si1 . Si34 . 90.21(11) yes
Si11 . Si1 . Si34 . 89.77(12) yes
O12 . Si1 . Si34 . 103.5(3) yes
O2 . Si1 . O36 . 113.9(4) yes
Si3 . Si1 . O36 . 104.1(3) yes
Si11 . Si1 . O36 . 102.7(3) yes
O12 . Si1 . O36 . 111.9(4) yes
Si34 . Si1 . O36 . 19.1(2) yes
O2 . Si1 . C73 . 106.0(4) yes
Si3 . Si1 . C73 . 123.8(4) yes
Si11 . Si1 . C73 . 127.1(3) yes
O12 . Si1 . C73 . 107.5(4) yes
Si34 . Si1 . C73 . 124.9(4) yes
O36 . Si1 . C73 . 105.8(4) yes
Si1 . O2 . Si3 . 144.2(5) yes
O2 . Si3 . Si1 . 17.9(3) yes
O2 . Si3 . O4 . 112.5(4) yes
Si1 . Si3 . O4 . 102.7(3) yes
O2 . Si3 . Si5 . 102.9(3) yes
Si1 . Si3 . Si5 . 89.54(11) yes
O4 . Si3 . Si5 . 18.6(3) yes
O2 . Si3 . Si14 . 101.2(3) yes
Si1 . Si3 . Si14 . 89.54(12) yes
O4 . Si3 . Si14 . 103.3(3) yes
Si5 . Si3 . Si14 . 90.29(12) yes
O2 . Si3 . O16 . 110.7(4) yes
Si1 . Si3 . O16 . 102.9(3) yes
O4 . Si3 . O16 . 112.3(4) yes
Si5 . Si3 . O16 . 103.3(3) yes
Si14 . Si3 . O16 . 18.8(3) yes
O2 . Si3 . C66 . 107.0(5) yes
Si1 . Si3 . C66 . 124.8(4) yes
O4 . Si3 . C66 . 106.9(4) yes
Si5 . Si3 . C66 . 125.5(4) yes
Si14 . Si3 . C66 . 125.8(4) yes
O16 . Si3 . C66 . 107.1(5) yes
Si3 . O4 . Si5 . 142.7(5) yes
O4 . Si5 . Si3 . 18.7(3) yes
O4 . Si5 . O6 . 113.5(4) yes
Si3 . Si5 . O6 . 104.5(3) yes
O4 . Si5 . Si7 . 103.0(3) yes
Si3 . Si5 . Si7 . 89.99(12) yes
O6 . Si5 . Si7 . 19.6(3) yes
O4 . Si5 . Si34 . 103.9(3) yes
Si3 . Si5 . Si34 . 90.63(11) yes
O6 . Si5 . Si34 . 102.3(3) yes
Si7 . Si5 . Si34 . 89.60(12) yes
O4 . Si5 . O35 . 112.9(4) yes
Si3 . Si5 . O35 . 103.4(3) yes
O6 . Si5 . O35 . 110.4(4) yes
Si7 . Si5 . O35 . 102.0(3) yes
Si34 . Si5 . O35 . 18.0(3) yes
O4 . Si5 . C58 . 107.1(5) yes
Si3 . Si5 . C58 . 125.8(4) yes
O6 . Si5 . C58 . 105.8(5) yes
Si7 . Si5 . C58 . 125.3(4) yes
Si34 . Si5 . C58 . 124.5(4) yes
O35 . Si5 . C58 . 106.6(5) yes
Si5 . O6 . Si7 . 141.0(5) yes
O6 . Si7 . Si5 . 19.4(2) yes
O6 . Si7 . O8 . 111.5(4) yes
Si5 . Si7 . O8 . 103.8(3) yes
O6 . Si7 . Si9 . 103.0(3) yes
Si5 . Si7 . Si9 . 90.42(12) yes
O8 . Si7 . Si9 . 20.1(3) yes
O6 . Si7 . Si14 . 104.8(3) yes
Si5 . Si7 . Si14 . 90.31(12) yes
O8 . Si7 . Si14 . 104.9(3) yes
Si9 . Si7 . Si14 . 90.21(12) yes
O6 . Si7 . O15 . 113.6(4) yes
Si5 . Si7 . O15 . 103.2(3) yes
O8 . Si7 . O15 . 114.0(4) yes
Si9 . Si7 . O15 . 103.5(3) yes
Si14 . Si7 . O15 . 18.8(2) yes
O6 . Si7 . C50 . 103.3(5) yes
Si5 . Si7 . C50 . 122.6(4) yes
O8 . Si7 . C50 . 107.1(5) yes
Si9 . Si7 . C50 . 127.2(4) yes
Si14 . Si7 . C50 . 125.2(5) yes
O15 . Si7 . C50 . 106.5(5) yes
Si7 . O8 . Si9 . 139.6(5) yes
O8 . Si9 . Si7 . 20.3(3) yes
O8 . Si9 . O10 . 115.2(4) yes
Si7 . Si9 . O10 . 104.6(3) yes
O8 . Si9 . Si11 . 105.1(3) yes
Si7 . Si9 . Si11 . 90.23(13) yes
O10 . Si9 . Si11 . 19.7(3) yes
O8 . Si9 . O33 . 112.9(4) yes
Si7 . Si9 . O33 . 104.4(3) yes
O10 . Si9 . O33 . 112.4(4) yes
Si11 . Si9 . O33 . 104.1(3) yes
O8 . Si9 . Si34 . 103.7(3) yes
Si7 . Si9 . Si34 . 90.29(13) yes
O10 . Si9 . Si34 . 103.2(3) yes
Si11 . Si9 . Si34 . 90.06(12) yes
O33 . Si9 . Si34 . 20.2(3) yes
O8 . Si9 . C45 . 103.6(6) yes
Si7 . Si9 . C45 . 123.9(5) yes
O10 . Si9 . C45 . 105.5(7) yes
Si11 . Si9 . C45 . 125.2(6) yes
O33 . Si9 . C45 . 106.1(7) yes
Si34 . Si9 . C45 . 126.3(7) yes
Si9 . O10 . Si11 . 140.1(5) yes
O10 . Si11 . Si9 . 20.1(3) yes
O10 . Si11 . Si1 . 103.7(3) yes
Si9 . Si11 . Si1 . 90.24(13) yes
O10 . Si11 . O12 . 112.8(4) yes
Si9 . Si11 . O12 . 104.0(3) yes
Si1 . Si11 . O12 . 19.6(2) yes
O10 . Si11 . O13 . 113.9(4) yes
Si9 . Si11 . O13 . 103.5(3) yes
Si1 . Si11 . O13 . 103.1(3) yes
O12 . Si11 . O13 . 112.4(4) yes
O10 . Si11 . Si14 . 104.8(3) yes
Si9 . Si11 . Si14 . 90.20(12) yes
Si1 . Si11 . Si14 . 90.37(13) yes
O12 . Si11 . Si14 . 103.9(3) yes
O13 . Si11 . Si14 . 18.6(3) yes
O10 . Si11 . C25 . 102.0(6) yes
Si9 . Si11 . C25 . 122.2(5) yes
Si1 . Si11 . C25 . 126.4(3) yes
O12 . Si11 . C25 . 106.8(4) yes
O13 . Si11 . C25 . 108.0(6) yes
Si14 . Si11 . C25 . 126.6(5) yes
Si11 . O12 . Si1 . 140.9(5) yes
Si11 . O13 . Si14 . 143.2(5) yes
O13 . Si14 . Si11 . 18.2(3) yes
O13 . Si14 . Si3 . 102.7(3) yes
Si11 . Si14 . Si3 . 90.15(12) yes
O13 . Si14 . Si7 . 102.4(3) yes
Si11 . Si14 . Si7 . 89.36(13) yes
Si3 . Si14 . Si7 . 89.40(12) yes
O13 . Si14 . O15 . 112.1(4) yes
Si11 . Si14 . O15 . 102.7(3) yes
Si3 . Si14 . O15 . 102.1(3) yes
Si7 . Si14 . O15 . 18.6(2) yes
O13 . Si14 . O16 . 112.2(4) yes
Si11 . Si14 . O16 . 103.4(3) yes
Si3 . Si14 . O16 . 18.5(2) yes
Si7 . Si14 . O16 . 102.2(3) yes
O15 . Si14 . O16 . 110.9(4) yes
O13 . Si14 . C17 . 106.3(6) yes
Si11 . Si14 . C17 . 124.4(5) yes
Si3 . Si14 . C17 . 127.7(7) yes
Si7 . Si14 . C17 . 124.4(5) yes
O15 . Si14 . C17 . 105.9(6) yes
O16 . Si14 . C17 . 109.2(7) yes
Si14 . O15 . Si7 . 142.7(4) yes
Si14 . O16 . Si3 . 142.7(5) yes
C22 . C21 . C20 . 124.0(15) yes
C22 . C21 . H211 . 118.5 no
C20 . C21 . H211 . 117.5 no
C21 . C22 . H221 . 119.9 no
C21 . C22 . H222 . 120.0 no
H221 . C22 . H222 . 120.1 no
Si9 . O33 . Si34 . 140.0(5) yes
O33 . Si34 . Si9 . 19.8(3) yes
O33 . Si34 . Si1 . 103.8(3) yes
Si9 . Si34 . Si1 . 89.92(12) yes
O33 . Si34 . Si5 . 103.6(3) yes
Si9 . Si34 . Si5 . 89.69(12) yes
Si1 . Si34 . Si5 . 89.63(11) yes
O33 . Si34 . O35 . 112.1(4) yes
Si9 . Si34 . O35 . 102.3(3) yes
Si1 . Si34 . O35 . 102.6(3) yes
Si5 . Si34 . O35 . 18.2(3) yes
O33 . Si34 . O36 . 112.4(4) yes
Si9 . Si34 . O36 . 103.0(3) yes
Si1 . Si34 . O36 . 19.3(2) yes
Si5 . Si34 . O36 . 103.6(3) yes
O35 . Si34 . O36 . 112.8(4) yes
O33 . Si34 . C37 . 107.1(6) yes
Si9 . Si34 . C37 . 127.0(5) yes
Si1 . Si34 . C37 . 124.7(5) yes
Si5 . Si34 . C37 . 124.6(4) yes
O35 . Si34 . C37 . 106.4(5) yes
O36 . Si34 . C37 . 105.5(5) yes
Si5 . O35 . Si34 . 143.8(5) yes
Si1 . O36 . Si34 . 141.6(4) yes
C42 . C41 . C40 . 127.1(16) yes
C42 . C41 . H411 . 116.1 no
C40 . C41 . H411 . 116.9 no
C41 . C42 . H421 . 119.6 no
C41 . C42 . H422 . 119.2 no
H421 . C42 . H422 . 121.2 no
Si7 . C50 . C51 . 122.1(11) yes
Si7 . C50 . C57 . 121.7(11) yes
C51 . C50 . C57 . 116.2(13) yes
C50 . C51 . C52 . 120.2(14) yes
C50 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 119.8 no
C51 . C52 . C53 . 120.7(13) yes
C51 . C52 . H521 . 119.6 no
C53 . C52 . H521 . 119.7 no
C52 . C53 . C54 . 121.5(16) yes
C52 . C53 . C56 . 117.0(11) yes
C54 . C53 . C56 . 121.6(17) yes
C53 . C54 . C55 . 127.3(15) yes
C53 . C54 . H541 . 116.7 no
C55 . C54 . H541 . 116.0 no
C54 . C55 . H551 . 119.7 no
C54 . C55 . H552 . 119.4 no
H551 . C55 . H552 . 120.9 no
C53 . C56 . C57 . 122.9(15) yes
C53 . C56 . H561 . 118.5 no
C57 . C56 . H561 . 118.6 no
C56 . C57 . C50 . 122.3(16) yes
C56 . C57 . H571 . 118.6 no
C50 . C57 . H571 . 119.1 no
C63 . C62 . C61 . 118.3(17) yes
C63 . C62 . H621 . 120.2 no
C61 . C62 . H621 . 121.5 no
C62 . C63 . H631 . 118.8 no
C62 . C63 . H632 . 119.1 no
H631 . C63 . H632 . 122.2 no
C701 . C70 . C69 . 126.3(17) yes
C701 . C70 . H701 . 116.5 no
C69 . C70 . H701 . 117.2 no
Si1 . C73 . C74 . 122.0(8) yes
Si1 . C73 . C78 . 121.4(8) yes
C74 . C73 . C78 . 116.6(10) yes
C73 . C74 . C75 . 121.9(11) yes
C73 . C74 . H741 . 119.5 no
C75 . C74 . H741 . 118.6 no
C74 . C75 . C76 . 121.3(11) yes
C74 . C75 . H751 . 119.6 no
C76 . C75 . H751 . 119.1 no
C75 . C76 . C77 . 117.4(11) yes
C75 . C76 . C79 . 122.1(12) yes
C77 . C76 . C79 . 120.5(13) yes
C76 . C77 . C78 . 122.9(12) yes
C76 . C77 . H771 . 118.6 no
C78 . C77 . H771 . 118.5 no
C73 . C78 . C77 . 119.9(11) yes
C73 . C78 . H781 . 120.1 no
C77 . C78 . H781 . 120.0 no
C76 . C79 . C80 . 132.3(14) yes
C76 . C79 . H791 . 113.6 no
C80 . C79 . H791 . 114.0 no
C79 . C80 . H801 . 119.6 no
C79 . C80 . H802 . 119.6 no
H801 . C80 . H802 . 120.8 no
O86 2_656 Si81 . Si85 2_656 18.4(3) yes
O86 2_656 Si81 . O82 . 111.7(4) yes
Si85 2_656 Si81 . O82 . 103.0(3) yes
O86 2_656 Si81 . Si83 . 102.4(3) yes
Si85 2_656 Si81 . Si83 . 89.58(11) yes
O82 . Si81 . Si83 . 19.4(3) yes
O86 2_656 Si81 . Si88 . 102.1(3) yes
Si85 2_656 Si81 . Si88 . 88.98(11) yes
O82 . Si81 . Si88 . 103.2(3) yes
Si83 . Si81 . Si88 . 89.16(13) yes
O86 2_656 Si81 . O90 . 112.1(4) yes
Si85 2_656 Si81 . O90 . 102.8(3) yes
O82 . Si81 . O90 . 112.1(4) yes
Si83 . Si81 . O90 . 102.2(3) yes
Si88 . Si81 . O90 . 19.1(3) yes
O86 2_656 Si81 . C115 . 107.7(6) yes
Si85 2_656 Si81 . C115 . 126.1(5) yes
O82 . Si81 . C115 . 106.1(4) yes
Si83 . Si81 . C115 . 125.5(3) yes
Si88 . Si81 . C115 . 125.9(4) yes
O90 . Si81 . C115 . 106.8(5) yes
Si81 . O82 . Si83 . 141.0(5) yes
O82 . Si83 . O89 2_656 113.1(4) yes
O82 . Si83 . Si81 . 19.6(2) yes
O89 2_656 Si83 . Si81 . 104.2(3) yes
O82 . Si83 . Si88 2_656 103.7(3) yes
O89 2_656 Si83 . Si88 2_656 19.4(2) yes
Si81 . Si83 . Si88 2_656 90.37(11) yes
O82 . Si83 . O84 . 114.4(4) yes
O89 2_656 Si83 . O84 . 111.8(4) yes
Si81 . Si83 . O84 . 104.7(3) yes
Si88 2_656 Si83 . O84 . 103.2(3) yes
O82 . Si83 . Si85 . 104.9(3) yes
O89 2_656 Si83 . Si85 . 102.7(3) yes
Si81 . Si83 . Si85 . 90.80(11) yes
Si88 2_656 Si83 . Si85 . 89.50(12) yes
O84 . Si83 . Si85 . 19.7(2) yes
O82 . Si83 . C107 . 104.9(4) yes
O89 2_656 Si83 . C107 . 106.5(5) yes
Si81 . Si83 . C107 . 124.5(4) yes
Si88 2_656 Si83 . C107 . 126.0(4) yes
O84 . Si83 . C107 . 105.1(5) yes
Si85 . Si83 . C107 . 124.8(4) yes
Si83 . O84 . Si85 . 140.3(5) yes
O84 . Si85 . Si83 . 20.0(3) yes
O84 . Si85 . Si81 2_656 104.8(3) yes
Si83 . Si85 . Si81 2_656 91.02(12) yes
O84 . Si85 . O86 . 113.5(4) yes
Si83 . Si85 . O86 . 103.9(3) yes
Si81 2_656 Si85 . O86 . 18.1(3) yes
O84 . Si85 . O87 . 112.7(4) yes
Si83 . Si85 . O87 . 103.4(3) yes
Si81 2_656 Si85 . O87 . 104.6(3) yes
O86 . Si85 . O87 . 112.9(4) yes
O84 . Si85 . Si88 . 103.8(3) yes
Si83 . Si85 . Si88 . 89.73(13) yes
Si81 2_656 Si85 . Si88 . 90.41(12) yes
O86 . Si85 . Si88 . 102.9(3) yes
O87 . Si85 . Si88 . 20.1(3) yes
O84 . Si85 . C99 . 106.1(5) yes
Si83 . Si85 . C99 . 126.0(4) yes
Si81 2_656 Si85 . C99 . 123.9(4) yes
O86 . Si85 . C99 . 105.8(5) yes
O87 . Si85 . C99 . 105.0(5) yes
Si88 . Si85 . C99 . 125.1(4) yes
Si85 . O86 . Si81 2_656 143.6(6) yes
Si85 . O87 . Si88 . 139.9(5) yes
O87 . Si88 . Si85 . 20.0(3) yes
O87 . Si88 . Si83 2_656 103.9(3) yes
Si85 . Si88 . Si83 2_656 89.63(11) yes
O87 . Si88 . Si81 . 103.9(3) yes
Si85 . Si88 . Si81 . 90.32(12) yes
Si83 2_656 Si88 . Si81 . 90.50(12) yes
O87 . Si88 . O89 . 113.5(4) yes
Si85 . Si88 . O89 . 103.5(3) yes
Si83 2_656 Si88 . O89 . 19.3(2) yes
Si81 . Si88 . O89 . 103.6(3) yes
O87 . Si88 . O90 . 112.2(4) yes
Si85 . Si88 . O90 . 103.1(3) yes
Si83 2_656 Si88 . O90 . 104.0(3) yes
Si81 . Si88 . O90 . 18.7(2) yes
O89 . Si88 . O90 . 112.9(4) yes
O87 . Si88 . C91 . 107.0(5) yes
Si85 . Si88 . C91 . 126.9(4) yes
Si83 2_656 Si88 . C91 . 123.9(3) yes
Si81 . Si88 . C91 . 124.6(4) yes
O89 . Si88 . C91 . 104.7(4) yes
O90 . Si88 . C91 . 105.9(5) yes
Si88 . O89 . Si83 2_656 141.3(4) yes
Si88 . O90 . Si81 . 142.2(5) yes
Si88 . C91 . C92 . 121.8(8) yes
Si88 . C91 . C96 . 124.0(8) yes
C92 . C91 . C96 . 114.2(10) yes
C91 . C92 . C93 . 121.8(11) yes
C91 . C92 . H921 . 118.9 no
C93 . C92 . H921 . 119.3 no
C92 . C93 . C94 . 122.7(12) yes
C92 . C93 . H931 . 118.8 no
C94 . C93 . H931 . 118.5 no
C93 . C94 . C95 . 118.0(11) yes
C93 . C94 . C97 . 122.6(13) yes
C95 . C94 . C97 . 119.3(12) yes
C94 . C95 . C96 . 119.6(11) yes
C94 . C95 . H951 . 120.3 no
C96 . C95 . H951 . 120.1 no
C95 . C96 . C91 . 123.5(11) yes
C95 . C96 . H961 . 117.9 no
C91 . C96 . H961 . 118.6 no
C94 . C97 . C98 . 129.3(16) yes
C94 . C97 . H971 . 115.1 no
C98 . C97 . H971 . 115.6 no
C97 . C98 . H981 . 120.0 no
C97 . C98 . H982 . 120.0 no
H981 . C98 . H982 . 119.9 no
C104 . C103 . C102 . 120.5(18) yes
C104 . C103 . H1031 . 119.2 no
C102 . C103 . H1031 . 120.3 no
C103 . C104 . H1041 . 119.7 no
C103 . C104 . H1042 . 119.4 no
H1041 . C104 . H1042 . 121.0 no
C114 . C113 . C110 . 128.3(14) yes
C114 . C113 . H1131 . 116.0 no
C110 . C113 . H1131 . 115.8 no
C113 . C114 . H1141 . 120.5 no
C113 . C114 . H1142 . 120.0 no
H1141 . C114 . H1142 . 119.5 no
C120 . C119 . C118 . 128.8(15) yes
C120 . C119 . H1191 . 116.2 no
C118 . C119 . H1191 . 115.0 no
C119 . C120 . H1201 . 120.3 no
C119 . C120 . H1202 . 120.2 no
H1201 . C120 . H1202 . 119.5 no
C132 . N131 . C135 . 112.6(12) yes
C132 . N131 . C139 . 108.5(13) yes
C135 . N131 . C139 . 109.6(11) yes
C132 . N131 . C143 . 108.4(13) yes
C135 . N131 . C143 . 108.4(12) yes
C139 . N131 . C143 . 109.3(11) yes
N131 . C132 . C133 . 114.4(17) yes
N131 . C132 . H1321 . 108.1 no
C133 . C132 . H1321 . 108.0 no
N131 . C132 . H1322 . 108.3 no
C133 . C132 . H1322 . 108.3 no
H1321 . C132 . H1322 . 109.8 no
C132 . C133 . C134 . 111(3) yes
C132 . C133 . H1331 . 109.1 no
C134 . C133 . H1331 . 109.0 no
C132 . C133 . H1332 . 108.7 no
C134 . C133 . H1332 . 109.0 no
H1331 . C133 . H1332 . 109.5 no
C133 . C134 . C147 . 136(3) yes
C133 . C134 . H1341 . 102.7 no
C147 . C134 . H1341 . 102.4 no
C133 . C134 . H1342 . 102.5 no
C147 . C134 . H1342 . 102.4 no
H1341 . C134 . H1342 . 109.6 no
N131 . C135 . C136 . 120.1(14) yes
N131 . C135 . H1351 . 106.7 no
C136 . C135 . H1351 . 106.5 no
N131 . C135 . H1352 . 107.1 no
C136 . C135 . H1352 . 106.7 no
H1351 . C135 . H1352 . 109.6 no
C135 . C136 . C137 . 120.0(16) yes
C135 . C136 . H1361 . 106.4 no
C137 . C136 . H1361 . 107.3 no
C135 . C136 . H1362 . 107.0 no
C137 . C136 . H1362 . 106.4 no
H1361 . C136 . H1362 . 109.6 no
C136 . C137 . C138 . 120.6(19) yes
C136 . C137 . H1371 . 105.7 no
C138 . C137 . H1371 . 105.8 no
C136 . C137 . H1372 . 107.1 no
C138 . C137 . H1372 . 107.6 no
H1371 . C137 . H1372 . 109.7 no
C137 . C138 . H1381 . 109.3 no
C137 . C138 . H1382 . 109.9 no
H1381 . C138 . H1382 . 109.5 no
C137 . C138 . H1383 . 109.1 no
H1381 . C138 . H1383 . 109.4 no
H1382 . C138 . H1383 . 109.5 no
N131 . C139 . C140 . 119.8(13) yes
N131 . C139 . H1391 . 107.2 no
C140 . C139 . H1391 . 107.0 no
N131 . C139 . H1392 . 106.8 no
C140 . C139 . H1392 . 106.3 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . C141 . 115.5(16) yes
C139 . C140 . H1401 . 107.5 no
C141 . C140 . H1401 . 107.8 no
C139 . C140 . H1402 . 108.3 no
C141 . C140 . H1402 . 108.1 no
H1401 . C140 . H1402 . 109.5 no
C140 . C141 . C142 . 118(2) yes
C140 . C141 . H1411 . 107.6 no
C142 . C141 . H1411 . 107.2 no
C140 . C141 . H1412 . 106.7 no
C142 . C141 . H1412 . 107.4 no
H1411 . C141 . H1412 . 109.4 no
C141 . C142 . H1421 . 109.5 no
C141 . C142 . H1422 . 109.6 no
H1421 . C142 . H1422 . 109.4 no
C141 . C142 . H1423 . 109.6 no
H1421 . C142 . H1423 . 109.4 no
H1422 . C142 . H1423 . 109.4 no
N131 . C143 . C144 . 120.5(19) yes
N131 . C143 . H1431 . 106.9 no
C144 . C143 . H1431 . 106.1 no
N131 . C143 . H1432 . 106.9 no
C144 . C143 . H1432 . 106.6 no
H1431 . C143 . H1432 . 109.6 no
C143 . C144 . C145 . 107(2) yes
C143 . C144 . H1441 . 110.3 no
C145 . C144 . H1441 . 110.2 no
C143 . C144 . H1442 . 109.7 no
C145 . C144 . H1442 . 110.4 no
H1441 . C144 . H1442 . 109.5 no
C144 . C145 . C146 . 112(3) yes
C144 . C145 . H1451 . 108.3 no
C146 . C145 . H1451 . 109.6 no
C144 . C145 . H1452 . 108.6 no
C146 . C145 . H1452 . 108.3 no
H1451 . C145 . H1452 . 109.5 no
C145 . C146 . H1461 . 109.5 no
C145 . C146 . H1462 . 110.5 no
H1461 . C146 . H1462 . 109.5 no
C145 . C146 . H1463 . 108.3 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.5 no
C471 . C153 . C154 . 143(2) yes
C471 . C153 . H1531 . 109.3 no
C154 . C153 . H1531 . 107.5 no
Si9 . C45 . C46 . 122.0(11) yes
Si9 . C45 . C49 . 125.1(12) yes
C46 . C45 . C49 . 112.9(15) yes
C45 . C46 . C47 . 124.0(17) yes
C45 . C46 . H461 . 118.0 no
C47 . C46 . H461 . 118.0 no
C46 . C47 . C471 . 117.7(16) yes
C46 . C47 . H471 . 121.1 no
C471 . C47 . H471 . 121.2 no
C153 . C471 . C47 . 124.2(18) yes
C153 . C471 . C48 . 112.6(16) yes
C47 . C471 . C48 . 122.7(16) yes
C471 . C48 . C49 . 114.2(17) yes
C471 . C48 . H481 . 122.8 no
C49 . C48 . H481 . 123.0 no
C48 . C49 . C45 . 128.1(17) yes
C48 . C49 . H491 . 115.9 no
C45 . C49 . H491 . 116.0 no
Si11 . C25 . C26 . 123.9(13) yes
Si11 . C25 . C32 . 121.8(14) yes
C26 . C25 . C32 . 114.3(18) yes
C25 . C26 . C27 . 124.4(19) yes
C25 . C26 . H261 . 117.1 no
C27 . C26 . H261 . 118.4 no
C26 . C27 . C28 . 115.5(19) yes
C26 . C27 . H271 . 121.4 no
C28 . C27 . H271 . 123.1 no
C32 . C31 . C28 . 113.7(19) yes
C32 . C31 . H311 . 123.4 no
C28 . C31 . H311 . 122.9 no
C25 . C32 . C31 . 126.8(20) yes
C25 . C32 . H321 . 117.6 no
C31 . C32 . H321 . 115.6 no
C27 . C28 . C31 . 125.3(18) yes
C27 . C28 . C29 . 117.1(14) yes
C31 . C28 . C29 . 117.5(17) yes
C28 . C29 . C291 . 124.3(9) yes
C28 . C29 . H291 . 119.9 no
C291 . C29 . H291 . 115.8 no
C29 . C291 . H2911 . 108.9 no
C29 . C291 . H2912 . 130.9 no
H2911 . C291 . H2912 . 120.2 no
C153 . C154 . H1541 . 119.8 no
C153 . C154 . H1542 . 119.3 no
H1541 . C154 . H1542 . 120.8 no
C70 . C701 . H7011 . 118.9 no
C70 . C701 . H7012 . 120.1 no
H7011 . C701 . H7012 . 121.0 no
Si14 . C17 . C18 . 125.9(10) yes
Si14 . C17 . C24 . 127.2(10) yes
C18 . C17 . C24 . 106.8(13) yes
C17 . C18 . C19 . 131.1(14) yes
C17 . C18 . H181 . 114.1 no
C19 . C18 . H181 . 114.7 no
C18 . C19 . C20 . 117.0(13) yes
C18 . C19 . H191 . 121.8 no
C20 . C19 . H191 . 121.3 no
C21 . C20 . C19 . 121.6(12) yes
C21 . C20 . C23 . 120.7(12) yes
C19 . C20 . C23 . 117.4(11) yes
C20 . C23 . C24 . 119.8(14) yes
C20 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.3 no
C23 . C24 . C17 . 127.8(15) yes
C23 . C24 . H241 . 116.2 no
C17 . C24 . H241 . 116.1 no
C134 . C147 . H1471 . 109.6 no
C134 . C147 . H1472 . 109.3 no
H1471 . C147 . H1472 . 109.7 no
C134 . C147 . H1473 . 108.8 no
H1471 . C147 . H1473 . 109.6 no
H1472 . C147 . H1473 . 109.6 no
Si83 . C107 . C108 . 124.4(7) yes
Si83 . C107 . C112 . 121.4(7) yes
C108 . C107 . C112 . 114.1(9) yes
C107 . C108 . C109 . 125.6(10) yes
C107 . C108 . H1081 . 117.2 no
C109 . C108 . H1081 . 117.2 no
C108 . C109 . C110 . 118.4(10) yes
C108 . C109 . H1091 . 120.8 no
C110 . C109 . H1091 . 120.7 no
C113 . C110 . C109 . 121.8(11) yes
C113 . C110 . C111 . 120.6(10) yes
C109 . C110 . C111 . 117.4(10) yes
C110 . C111 . C112 . 122.6(11) yes
C110 . C111 . H1111 . 118.7 no
C112 . C111 . H1111 . 118.7 no
C107 . C112 . C111 . 121.2(11) yes
C107 . C112 . H1121 . 119.2 no
C111 . C112 . H1121 . 119.6 no
Si5 . C58 . C59 . 125.9(8) yes
Si5 . C58 . C65 . 120.5(10) yes
C59 . C58 . C65 . 113.3(12) yes
C58 . C59 . C60 . 123.6(12) yes
C58 . C59 . H591 . 117.9 no
C60 . C59 . H591 . 118.4 no
C59 . C60 . C61 . 118.0(13) yes
C59 . C60 . H601 . 121.0 no
C61 . C60 . H601 . 121.0 no
C62 . C61 . C60 . 127.3(14) yes
C62 . C61 . C64 . 109.8(12) yes
C60 . C61 . C64 . 122.7(13) yes
C61 . C64 . C65 . 114.0(14) yes
C61 . C64 . H641 . 122.9 no
C65 . C64 . H641 . 123.1 no
C64 . C65 . C58 . 127.9(15) yes
C64 . C65 . H651 . 116.2 no
C58 . C65 . H651 . 115.9 no
Si3 . C66 . C67 . 122.3(9) yes
Si3 . C66 . C72 . 122.5(8) yes
C67 . C66 . C72 . 114.7(11) yes
C66 . C67 . C68 . 125.0(13) yes
C66 . C67 . H671 . 117.1 no
C68 . C67 . H671 . 118.0 no
C67 . C68 . C69 . 118.4(13) yes
C67 . C68 . H681 . 121.1 no
C69 . C68 . H681 . 120.5 no
C70 . C69 . C68 . 125.1(12) yes
C70 . C69 . C71 . 116.5(12) yes
C68 . C69 . C71 . 118.3(12) yes
C69 . C71 . C72 . 121.8(13) yes
C69 . C71 . H711 . 119.2 no
C72 . C71 . H711 . 119.0 no
C71 . C72 . C66 . 121.4(12) yes
C71 . C72 . H721 . 119.5 no
C66 . C72 . H721 . 119.1 no
Si81 . C115 . C116 . 123.7(8) yes
Si81 . C115 . C122 . 122.2(8) yes
C116 . C115 . C122 . 113.5(11) yes
C115 . C116 . C117 . 124.2(11) yes
C115 . C116 . H1161 . 117.8 no
C117 . C116 . H1161 . 118.0 no
C116 . C117 . C118 . 121.3(12) yes
C116 . C117 . H1171 . 119.4 no
C118 . C117 . H1171 . 119.3 no
C119 . C118 . C117 . 122.7(11) yes
C119 . C118 . C121 . 123.8(11) yes
C117 . C118 . C121 . 113.4(12) yes
C118 . C121 . C122 . 126.3(12) yes
C118 . C121 . H1211 . 117.3 no
C122 . C121 . H1211 . 116.3 no
C115 . C122 . C121 . 120.8(11) yes
C115 . C122 . H1221 . 119.8 no
C121 . C122 . H1221 . 119.4 no
Si34 . C37 . C38 . 122.5(9) yes
Si34 . C37 . C44 . 122.4(8) yes
C38 . C37 . C44 . 115.1(12) yes
C37 . C38 . C39 . 125.6(13) yes
C37 . C38 . H381 . 117.5 no
C39 . C38 . H381 . 116.9 no
C38 . C39 . C40 . 116.6(13) yes
C38 . C39 . H391 . 122.0 no
C40 . C39 . H391 . 121.4 no
C41 . C40 . C39 . 116.7(12) yes
C41 . C40 . C43 . 122.4(12) yes
C39 . C40 . C43 . 120.2(12) yes
C40 . C43 . C44 . 120.3(13) yes
C40 . C43 . H431 . 119.8 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C37 . 121.6(13) yes
C43 . C44 . H441 . 119.2 no
C37 . C44 . H441 . 119.2 no
Si85 . C99 . C100 . 123.7(9) yes
Si85 . C99 . C106 . 122.0(10) yes
C100 . C99 . C106 . 114.3(12) yes
C99 . C100 . C101 . 123.2(13) yes
C99 . C100 . H1001 . 118.4 no
C101 . C100 . H1001 . 118.5 no
C100 . C101 . C102 . 120.4(14) yes
C100 . C101 . H1011 . 119.7 no
C102 . C101 . H1011 . 119.9 no
C103 . C102 . C101 . 116.0(12) yes
C103 . C102 . C105 . 125.2(13) yes
C101 . C102 . C105 . 118.7(13) yes
C102 . C105 . C106 . 118.4(13) yes
C102 . C105 . H1051 . 120.3 no
C106 . C105 . H1051 . 121.3 no
C105 . C106 . C99 . 124.8(13) yes
C105 . C106 . H1061 . 117.7 no
C99 . C106 . H1061 . 117.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . O2 . 1.623(7) yes
Si1 . Si3 . 3.089(4) yes
Si1 . Si11 . 3.047(5) yes
Si1 . O12 . 1.616(8) yes
Si1 . Si34 . 3.060(4) yes
Si1 . O36 . 1.626(7) yes
Si1 . C73 . 1.855(10) yes
O2 . Si3 . 1.623(7) yes
Si3 . O4 . 1.613(7) yes
Si3 . Si5 . 3.052(4) yes
Si3 . Si14 . 3.064(5) yes
Si3 . O16 . 1.607(8) yes
Si3 . C66 . 1.839(11) yes
O4 . Si5 . 1.608(7) yes
Si5 . O6 . 1.610(8) yes
Si5 . Si7 . 3.047(5) yes
Si5 . Si34 . 3.075(4) yes
Si5 . O35 . 1.630(8) yes
Si5 . C58 . 1.840(12) yes
O6 . Si7 . 1.623(8) yes
Si7 . O8 . 1.626(8) yes
Si7 . Si9 . 3.037(5) yes
Si7 . Si14 . 3.067(4) yes
Si7 . O15 . 1.610(7) yes
Si7 . C50 . 1.862(12) yes
O8 . Si9 . 1.610(8) yes
Si9 . O10 . 1.634(9) yes
Si9 . Si11 . 3.044(5) yes
Si9 . O33 . 1.607(8) yes
Si9 . Si34 . 3.048(5) yes
Si9 . C45 . 1.825(15) yes
O10 . Si11 . 1.604(9) yes
Si11 . O12 . 1.618(8) yes
Si11 . O13 . 1.592(8) yes
Si11 . Si14 . 3.061(5) yes
Si11 . C25 . 1.827(18) yes
O13 . Si14 . 1.634(8) yes
Si14 . O15 . 1.627(7) yes
Si14 . O16 . 1.626(9) yes
Si14 . C17 . 1.761(13) yes
C21 . C22 . 1.313(9) yes
C21 . C20 . 1.487(9) yes
C21 . H211 . 0.932 no
C22 . H221 . 0.932 no
C22 . H222 . 0.936 no
O33 . Si34 . 1.637(8) yes
Si34 . O35 . 1.605(8) yes
Si34 . O36 . 1.615(7) yes
Si34 . C37 . 1.841(12) yes
C41 . C42 . 1.291(9) yes
C41 . C40 . 1.511(9) yes
C41 . H411 . 0.931 no
C42 . H421 . 0.931 no
C42 . H422 . 0.930 no
C50 . C51 . 1.386(17) yes
C50 . C57 . 1.33(2) yes
C51 . C52 . 1.418(19) yes
C51 . H511 . 0.927 no
C52 . C53 . 1.37(2) yes
C52 . H521 . 0.930 no
C53 . C54 . 1.494(9) yes
C53 . C56 . 1.31(2) yes
C54 . C55 . 1.296(9) yes
C54 . H541 . 0.928 no
C55 . H551 . 0.932 no
C55 . H552 . 0.932 no
C56 . C57 . 1.38(2) yes
C56 . H561 . 0.930 no
C57 . H571 . 0.930 no
C62 . C63 . 1.295(9) yes
C62 . C61 . 1.506(9) yes
C62 . H621 . 0.939 no
C63 . H631 . 0.934 no
C63 . H632 . 0.935 no
C70 . C701 . 1.295(9) yes
C70 . C69 . 1.489(9) yes
C70 . H701 . 0.936 no
C73 . C74 . 1.357(14) yes
C73 . C78 . 1.418(15) yes
C74 . C75 . 1.387(16) yes
C74 . H741 . 0.931 no
C75 . C76 . 1.369(16) yes
C75 . H751 . 0.927 no
C76 . C77 . 1.350(16) yes
C76 . C79 . 1.467(17) yes
C77 . C78 . 1.373(15) yes
C77 . H771 . 0.926 no
C78 . H781 . 0.932 no
C79 . C80 . 1.286(18) yes
C79 . H791 . 0.930 no
C80 . H801 . 0.931 no
C80 . H802 . 0.928 no
Si81 . O86 2_656 1.603(8) yes
Si81 . Si85 2_656 3.069(4) yes
Si81 . O82 . 1.630(7) yes
Si81 . Si83 . 3.063(4) yes
Si81 . Si88 . 3.072(5) yes
Si81 . O90 . 1.609(8) yes
Si81 . C115 . 1.837(11) yes
O82 . Si83 . 1.620(8) yes
Si83 . O89 2_656 1.620(7) yes
Si83 . Si88 2_656 3.068(4) yes
Si83 . O84 . 1.626(8) yes
Si83 . Si85 . 3.044(5) yes
Si83 . C107 . 1.826(10) yes
O84 . Si85 . 1.610(8) yes
Si85 . O86 . 1.628(7) yes
Si85 . O87 . 1.623(8) yes
Si85 . Si88 . 3.061(4) yes
Si85 . C99 . 1.822(13) yes
O87 . Si88 . 1.635(8) yes
Si88 . O89 . 1.633(7) yes
Si88 . O90 . 1.638(8) yes
Si88 . C91 . 1.826(11) yes
C91 . C92 . 1.410(15) yes
C91 . C96 . 1.363(14) yes
C92 . C93 . 1.369(16) yes
C92 . H921 . 0.929 no
C93 . C94 . 1.317(16) yes
C93 . H931 . 0.934 no
C94 . C95 . 1.390(16) yes
C94 . C97 . 1.499(17) yes
C95 . C96 . 1.385(15) yes
C95 . H951 . 0.921 no
C96 . H961 . 0.929 no
C97 . C98 . 1.29(2) yes
C97 . H971 . 0.944 no
C98 . H981 . 0.938 no
C98 . H982 . 0.938 no
C103 . C104 . 1.296(9) yes
C103 . C102 . 1.508(9) yes
C103 . H1031 . 0.934 no
C104 . H1041 . 0.937 no
C104 . H1042 . 0.934 no
C113 . C114 . 1.307(19) yes
C113 . C110 . 1.459(16) yes
C113 . H1131 . 0.927 no
C114 . H1141 . 0.928 no
C114 . H1142 . 0.930 no
C119 . C120 . 1.28(2) yes
C119 . C118 . 1.455(19) yes
C119 . H1191 . 0.932 no
C120 . H1201 . 0.930 no
C120 . H1202 . 0.933 no
N131 . C132 . 1.465(19) yes
N131 . C135 . 1.470(17) yes
N131 . C139 . 1.510(18) yes
N131 . C143 . 1.59(2) yes
C132 . C133 . 1.46(3) yes
C132 . H1321 . 0.968 no
C132 . H1322 . 0.968 no
C133 . C134 . 1.497(10) yes
C133 . H1331 . 0.968 no
C133 . H1332 . 0.968 no
C134 . C147 . 1.491(10) yes
C134 . H1341 . 0.970 no
C134 . H1342 . 0.970 no
C135 . C136 . 1.43(2) yes
C135 . H1351 . 0.970 no
C135 . H1352 . 0.971 no
C136 . C137 . 1.49(2) yes
C136 . H1361 . 0.968 no
C136 . H1362 . 0.970 no
C137 . C138 . 1.39(2) yes
C137 . H1371 . 0.972 no
C137 . H1372 . 0.971 no
C138 . H1381 . 0.960 no
C138 . H1382 . 0.959 no
C138 . H1383 . 0.964 no
C139 . C140 . 1.49(2) yes
C139 . H1391 . 0.970 no
C139 . H1392 . 0.973 no
C140 . C141 . 1.43(2) yes
C140 . H1401 . 0.968 no
C140 . H1402 . 0.970 no
C141 . C142 . 1.48(3) yes
C141 . H1411 . 0.970 no
C141 . H1412 . 0.971 no
C142 . H1421 . 0.960 no
C142 . H1422 . 0.962 no
C142 . H1423 . 0.960 no
C143 . C144 . 1.38(3) yes
C143 . H1431 . 0.973 no
C143 . H1432 . 0.971 no
C144 . C145 . 1.61(4) yes
C144 . H1441 . 0.974 no
C144 . H1442 . 0.969 no
C145 . C146 . 1.48(4) yes
C145 . H1451 . 0.972 no
C145 . H1452 . 0.971 no
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C146 . H1463 . 0.950 no
C153 . C471 . 1.496(9) yes
C153 . C154 . 1.292(9) yes
C153 . H1531 . 0.932 no
C45 . C46 . 1.394(9) yes
C45 . C49 . 1.388(9) yes
C46 . C47 . 1.394(9) yes
C46 . H461 . 0.927 no
C47 . C471 . 1.392(9) yes
C47 . H471 . 0.933 no
C471 . C48 . 1.390(9) yes
C48 . C49 . 1.389(9) yes
C48 . H481 . 0.932 no
C49 . H491 . 0.931 no
C25 . C26 . 1.388(9) yes
C25 . C32 . 1.401(9) yes
C26 . C27 . 1.409(9) yes
C26 . H261 . 0.931 no
C27 . C28 . 1.394(10) yes
C27 . H271 . 0.929 no
C31 . C32 . 1.393(9) yes
C31 . C28 . 1.394(10) yes
C31 . H311 . 0.936 no
C32 . H321 . 0.932 no
C28 . C29 . 1.489(10) yes
C29 . C291 . 1.301(10) yes
C29 . H291 . 0.939 no
C291 . H2911 . 0.937 no
C291 . H2912 . 0.935 no
C154 . H1541 . 0.935 no
C154 . H1542 . 0.935 no
C701 . H7011 . 0.939 no
C701 . H7012 . 0.938 no
C17 . C18 . 1.380(9) yes
C17 . C24 . 1.378(9) yes
C18 . C19 . 1.387(9) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.378(9) yes
C19 . H191 . 0.933 no
C20 . C23 . 1.378(9) yes
C23 . C24 . 1.395(9) yes
C23 . H231 . 0.937 no
C24 . H241 . 0.936 no
C147 . H1471 . 0.962 no
C147 . H1472 . 0.961 no
C147 . H1473 . 0.962 no
C107 . C108 . 1.390(8) yes
C107 . C112 . 1.394(9) yes
C108 . C109 . 1.390(8) yes
C108 . H1081 . 0.936 no
C109 . C110 . 1.390(9) yes
C109 . H1091 . 0.935 no
C110 . C111 . 1.382(9) yes
C111 . C112 . 1.394(8) yes
C111 . H1111 . 0.940 no
C112 . H1121 . 0.933 no
C58 . C59 . 1.380(9) yes
C58 . C65 . 1.390(9) yes
C59 . C60 . 1.397(9) yes
C59 . H591 . 0.929 no
C60 . C61 . 1.389(9) yes
C60 . H601 . 0.936 no
C61 . C64 . 1.385(9) yes
C64 . C65 . 1.392(9) yes
C64 . H641 . 0.936 no
C65 . H651 . 0.940 no
C66 . C67 . 1.383(9) yes
C66 . C72 . 1.388(9) yes
C67 . C68 . 1.397(9) yes
C67 . H671 . 0.934 no
C68 . C69 . 1.373(9) yes
C68 . H681 . 0.931 no
C69 . C71 . 1.381(9) yes
C71 . C72 . 1.391(9) yes
C71 . H711 . 0.938 no
C72 . H721 . 0.938 no
C115 . C116 . 1.402(9) yes
C115 . C122 . 1.389(9) yes
C116 . C117 . 1.396(9) yes
C116 . H1161 . 0.931 no
C117 . C118 . 1.385(9) yes
C117 . H1171 . 0.935 no
C118 . C121 . 1.377(9) yes
C121 . C122 . 1.379(9) yes
C121 . H1211 . 0.941 no
C122 . H1221 . 0.934 no
C37 . C38 . 1.381(9) yes
C37 . C44 . 1.382(9) yes
C38 . C39 . 1.391(9) yes
C38 . H381 . 0.938 no
C39 . C40 . 1.378(9) yes
C39 . H391 . 0.938 no
C40 . C43 . 1.379(9) yes
C43 . C44 . 1.390(9) yes
C43 . H431 . 0.936 no
C44 . H441 . 0.932 no
C99 . C100 . 1.391(9) yes
C99 . C106 . 1.385(9) yes
C100 . C101 . 1.391(9) yes
C100 . H1001 . 0.932 no
C101 . C102 . 1.389(9) yes
C101 . H1011 . 0.936 no
C102 . C105 . 1.388(9) yes
C105 . C106 . 1.402(9) yes
C105 . H1051 . 0.932 no
C106 . H1061 . 0.933 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.019 0.450 0.000 2040 577 ' '
2 0.500 0.500 0.500 237 73 ' '
3 0.472 0.583 0.286 7 0 ' '
4 0.486 0.986 0.755 7 1 ' '
5 0.514 0.014 0.245 7 1 ' '
6 0.528 0.417 0.714 7 1 ' '
