#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:50:38 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135598.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_4135598
loop_
_publ_author_name
'Tsuda, Tomohiro'
'Choi, Seung-Min'
'Shintani, Ryo'
_publ_section_title
;
 Palladium-Catalyzed Synthesis of Dibenzosilepin Derivatives via
 1,n-Palladium Migration Coupled with anti-Carbopalladation
 of Alkyne.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1641
_journal_page_last               1650
_journal_paper_doi               10.1021/jacs.0c12453
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C40 H36 O4 Si'
_chemical_formula_sum            'C40 H36 O4 Si'
_chemical_formula_weight         608.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                107.477(8)
_cell_angle_beta                 90.378(6)
_cell_angle_gamma                98.013(8)
_cell_formula_units_Z            4
_cell_length_a                   8.035(3)
_cell_length_b                   19.954(7)
_cell_length_c                   20.955(8)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      3.1
_cell_volume                     3169(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2227
_diffrn_reflns_av_unetI/netI     0.2413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2454
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5345
_reflns_number_total             14436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12453_si_004.cif
_cod_data_source_block           tt7052
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4135598
_shelx_shelxl_version_number     2016/6
_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_min   0.977
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_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_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 0.08894(17) 0.83635(7) 0.52652(6) 0.0369(4) Uani 1 1 d . . . . .
Si02 Si 0.76864(17) 0.82955(7) 1.04112(6) 0.0404(4) Uani 1 1 d . . . . .
O003 O 0.1312(4) 0.26019(17) 0.22789(15) 0.0465(9) Uani 1 1 d . . . . .
O004 O 0.4460(4) 0.38338(17) 0.55815(15) 0.0435(8) Uani 1 1 d . . . . .
O005 O -0.1670(4) 0.52196(19) 0.17027(15) 0.0485(9) Uani 1 1 d . . . . .
O006 O -0.1020(4) 0.41821(17) 0.10417(15) 0.0470(9) Uani 1 1 d . . . . .
O007 O 0.7080(4) 0.32489(17) 0.75680(16) 0.0514(9) Uani 1 1 d . . . . .
O008 O 0.3738(4) 0.49269(17) 0.58231(15) 0.0465(9) Uani 1 1 d . . . . .
O009 O 0.2508(5) 0.32305(18) 0.32896(17) 0.0567(10) Uani 1 1 d . . . . .
O00A O 0.7503(5) 0.41574(18) 0.85137(18) 0.0587(10) Uani 1 1 d . . . . .
C00B C -0.2781(6) 0.7639(3) 0.3359(2) 0.0392(12) Uani 1 1 d . . . . .
H57 H -0.349546 0.751589 0.296516 0.047 Uiso 1 1 calc R U . . .
C00C C -0.2523(6) 0.8324(3) 0.3779(2) 0.0385(12) Uani 1 1 d . . . . .
H58 H -0.304618 0.867901 0.367402 0.046 Uiso 1 1 calc R U . . .
C00D C 0.7269(7) 0.8998(3) 1.1204(3) 0.0476(13) Uani 1 1 d . . . . .
C00E C 0.0623(6) 0.6597(2) 0.4740(2) 0.0351(11) Uani 1 1 d . . . . .
C00F C 0.4324(6) 0.4486(3) 0.6006(2) 0.0398(12) Uani 1 1 d . . . . .
C00G C 0.0077(5) 0.4898(2) 0.2826(2) 0.0349(11) Uani 1 1 d . . . . .
C00H C -0.1505(6) 0.8498(2) 0.4355(2) 0.0379(12) Uani 1 1 d . . . . .
H59 H -0.137165 0.897155 0.464659 0.045 Uiso 1 1 calc R U . . .
C00I C 0.0023(6) 0.5996(2) 0.3754(2) 0.0342(11) Uani 1 1 d . . . . .
C00J C 0.4937(6) 0.4551(2) 0.6689(2) 0.0383(12) Uani 1 1 d . . . . .
C00K C 0.0828(6) 0.5867(2) 0.4317(2) 0.0370(12) Uani 1 1 d . . . . .
C00L C 0.1544(6) 0.5300(2) 0.4359(2) 0.0369(11) Uani 1 1 d . . . . .
H39 H 0.205954 0.532916 0.477802 0.044 Uiso 1 1 calc R U . . .
C00M C 0.5760(5) 0.6105(2) 0.8750(2) 0.0368(12) Uani 1 1 d . . . . .
C00N C 0.6060(6) 0.5424(2) 0.8505(2) 0.0376(12) Uani 1 1 d . . . . .
H40 H 0.651252 0.522300 0.881281 0.045 Uiso 1 1 calc R U . . .
C00O C 0.5631(6) 0.4045(2) 0.6873(2) 0.0382(12) Uani 1 1 d . . . . .
H41 H 0.576186 0.358965 0.658275 0.046 Uiso 1 1 calc R U . . .
C00P C 0.0949(5) 0.4482(2) 0.3172(2) 0.0341(11) Uani 1 1 d . . . . .
C00Q C 0.1081(6) 0.6966(2) 0.5442(2) 0.0376(12) Uani 1 1 d . . . . .
C00R C -0.0284(6) 0.4477(2) 0.2172(2) 0.0371(11) Uani 1 1 d . . . . .
C00S C 0.1197(6) 0.7710(2) 0.5727(2) 0.0367(11) Uani 1 1 d . . . . .
C00T C 0.4520(6) 0.5804(3) 0.7257(2) 0.0427(12) Uani 1 1 d . . . . .
H42 H 0.404007 0.579871 0.683950 0.051 Uiso 1 1 calc R U . . .
C00U C 0.0603(6) 0.9812(3) 0.6095(2) 0.0466(13) Uani 1 1 d . . . . .
H47 H 0.158530 0.997198 0.590105 0.056 Uiso 1 1 calc R U . . .
C00V C 0.6014(6) 0.6718(2) 0.9380(2) 0.0382(12) Uani 1 1 d . . . . .
C00W C 0.1454(6) 0.6556(2) 0.5854(2) 0.0398(12) Uani 1 1 d . . . . .
H60 H 0.136215 0.605520 0.566804 0.048 Uiso 1 1 calc R U . . .
C00X C -0.0169(5) 0.6727(2) 0.4213(2) 0.0361(11) Uani 1 1 d . . . . .
C00Y C 0.4993(6) 0.5172(2) 0.7269(2) 0.0406(12) Uani 1 1 d . . . . .
C00Z C -0.1062(6) 0.4680(3) 0.1631(2) 0.0432(12) Uani 1 1 d . . . . .
C010 C 0.5431(6) 0.7923(3) 0.9203(2) 0.0407(12) Uani 1 1 d . . . . .
C011 C 0.1708(7) 0.3205(3) 0.2793(3) 0.0444(13) Uani 1 1 d . . . . .
C012 C 0.5759(6) 0.4983(2) 0.7829(2) 0.0371(12) Uani 1 1 d . . . . .
C013 C -0.0659(5) 0.8002(2) 0.4528(2) 0.0347(11) Uani 1 1 d . . . . .
C014 C 0.1009(6) 0.3804(2) 0.2672(2) 0.0371(12) Uani 1 1 d . . . . .
C015 C 0.4486(7) 0.8836(3) 0.8802(3) 0.0490(13) Uani 1 1 d . . . . .
H61 H 0.383515 0.896393 0.848896 0.059 Uiso 1 1 calc R U . . .
C016 C 0.6469(6) 0.6763(3) 1.0069(2) 0.0405(12) Uani 1 1 d . . . . .
C017 C 0.6125(6) 0.4303(2) 0.7561(2) 0.0369(11) Uani 1 1 d . . . . .
C018 C 0.5182(6) 0.6573(2) 0.8410(2) 0.0391(12) Uani 1 1 d . . . . .
C019 C 0.1945(6) 0.6868(3) 0.6516(2) 0.0454(13) Uani 1 1 d . . . . .
H62 H 0.218537 0.657920 0.678241 0.054 Uiso 1 1 calc R U . . .
C01A C 0.4637(6) 0.6463(3) 0.7772(2) 0.0428(12) Uani 1 1 d . . . . .
H43 H 0.430751 0.685372 0.765859 0.051 Uiso 1 1 calc R U . . .
C01B C -0.0283(6) 0.5602(2) 0.3109(2) 0.0387(12) Uani 1 1 d . . . . .
H44 H -0.078249 0.581084 0.281801 0.046 Uiso 1 1 calc R U . . .
C01C C 0.6325(6) 0.9156(3) 0.9775(2) 0.0477(13) Uani 1 1 d . . . . .
H63 H 0.692990 0.951789 1.013708 0.057 Uiso 1 1 calc R U . . .
C01D C 0.5441(7) 0.9354(3) 0.9305(3) 0.0521(14) Uani 1 1 d . . . . .
H64 H 0.549598 0.984045 0.933189 0.063 Uiso 1 1 calc R U . . .
C01E C 0.6967(6) 0.3914(3) 0.7939(3) 0.0435(12) Uani 1 1 d . . . . .
C01F C 0.1715(6) 0.8002(2) 0.6397(2) 0.0408(12) Uani 1 1 d . . . . .
H65 H 0.181806 0.850230 0.659320 0.049 Uiso 1 1 calc R U . . .
C01G C 0.0267(6) 0.3807(2) 0.2084(2) 0.0388(12) Uani 1 1 d . . . . .
H45 H 0.013846 0.342298 0.167959 0.047 Uiso 1 1 calc R U . . .
C01H C 0.6362(6) 0.8450(3) 0.9736(2) 0.0413(12) Uani 1 1 d . . . . .
C01I C -0.0928(6) 0.7300(2) 0.4087(2) 0.0355(11) Uani 1 1 d . . . . .
C01J C 0.2093(6) 0.7585(3) 0.6800(2) 0.0437(13) Uani 1 1 d . . . . .
H66 H 0.244444 0.779899 0.725897 0.052 Uiso 1 1 calc R U . . .
C01K C 0.3923(6) 0.3695(2) 0.4893(2) 0.0432(12) Uani 1 1 d . . . . .
H31 H 0.462588 0.401997 0.469271 0.052 Uiso 1 1 calc R U . . .
H32 H 0.273458 0.376679 0.485916 0.052 Uiso 1 1 calc R U . . .
C01L C 0.5526(6) 0.7169(3) 0.9052(2) 0.0398(12) Uani 1 1 d . . . . .
C01M C 0.6278(6) 0.6119(3) 1.0230(2) 0.0447(13) Uani 1 1 d . . . . .
H67 H 0.592429 0.568217 0.989017 0.054 Uiso 1 1 calc R U . . .
C01N C 0.1570(6) 0.4676(2) 0.3826(2) 0.0391(12) Uani 1 1 d . . . . .
H46 H 0.210798 0.432717 0.393548 0.047 Uiso 1 1 calc R U . . .
C01O C -0.1994(6) 0.7133(3) 0.3513(2) 0.0422(12) Uani 1 1 d . . . . .
H68 H -0.217973 0.665867 0.322218 0.051 Uiso 1 1 calc R U . . .
C01P C -0.2213(6) 0.9380(3) 0.6677(3) 0.0499(14) Uani 1 1 d . . . . .
H48 H -0.318885 0.922477 0.687785 0.060 Uiso 1 1 calc R U . . .
C01Q C -0.1458(6) 0.8893(3) 0.6207(3) 0.0459(13) Uani 1 1 d . . . . .
H49 H -0.192392 0.840494 0.608833 0.055 Uiso 1 1 calc R U . . .
C01R C 0.8401(7) 0.9535(3) 1.1615(3) 0.0530(14) Uani 1 1 d . . . . .
H50 H 0.954795 0.957167 1.150422 0.064 Uiso 1 1 calc R U . . .
C01S C 0.2876(6) 0.9192(3) 0.4561(2) 0.0509(14) Uani 1 1 d . . . . .
H1 H 0.397614 0.931104 0.439188 0.076 Uiso 1 1 calc R U . . .
H2 H 0.253774 0.962178 0.486857 0.076 Uiso 1 1 calc R U . . .
H3 H 0.204044 0.899260 0.418479 0.076 Uiso 1 1 calc R U . . .
C01T C -0.0154(7) 1.0304(3) 0.6565(3) 0.0557(15) Uani 1 1 d . . . . .
H51 H 0.030500 1.079343 0.668539 0.067 Uiso 1 1 calc R U . . .
C01U C -0.0014(6) 0.9096(3) 0.5896(2) 0.0390(12) Uani 1 1 d . . . . .
C01V C 0.7042(6) 0.7410(3) 1.0563(2) 0.0412(12) Uani 1 1 d . . . . .
C01W C 0.2990(6) 0.8639(3) 0.4937(2) 0.0428(12) Uani 1 1 d . . . . .
C01X C 0.4112(6) 0.2941(2) 0.4539(2) 0.0472(13) Uani 1 1 d . . . . .
H4 H 0.530486 0.288635 0.454741 0.071 Uiso 1 1 calc R U . . .
H5 H 0.367557 0.281255 0.407399 0.071 Uiso 1 1 calc R U . . .
H6 H 0.348007 0.262876 0.476489 0.071 Uiso 1 1 calc R U . . .
C01Y C 0.4470(6) 0.8137(3) 0.8750(2) 0.0461(13) Uani 1 1 d . . . . .
H69 H 0.379673 0.778461 0.840050 0.055 Uiso 1 1 calc R U . . .
C01Z C 0.6605(6) 0.6122(3) 1.0880(2) 0.0490(13) Uani 1 1 d . . . . .
H70 H 0.646679 0.568753 1.098582 0.059 Uiso 1 1 calc R U . . .
C020 C 0.7956(8) 1.0021(3) 1.2179(3) 0.0547(14) Uani 1 1 d . . . . .
H52 H 0.879040 1.038058 1.245044 0.066 Uiso 1 1 calc R U . . .
C021 C 0.7351(6) 0.7387(3) 1.1209(2) 0.0493(13) Uani 1 1 d . . . . .
H71 H 0.772527 0.781859 1.155219 0.059 Uiso 1 1 calc R U . . .
C022 C 0.1878(7) 0.1986(3) 0.2397(2) 0.0523(14) Uani 1 1 d . . . . .
H33 H 0.144261 0.192233 0.281956 0.063 Uiso 1 1 calc R U . . .
H34 H 0.312250 0.204875 0.243314 0.063 Uiso 1 1 calc R U . . .
C023 C 1.0095(6) 0.7753(3) 0.9529(2) 0.0497(13) Uani 1 1 d . . . . .
H7 H 1.126765 0.776824 0.940230 0.075 Uiso 1 1 calc R U . . .
H8 H 0.939628 0.781808 0.917372 0.075 Uiso 1 1 calc R U . . .
H9 H 0.969654 0.729149 0.959390 0.075 Uiso 1 1 calc R U . . .
C024 C 0.7132(7) 0.6753(3) 1.1374(2) 0.0518(14) Uani 1 1 d . . . . .
H72 H 0.734274 0.675723 1.182201 0.062 Uiso 1 1 calc R U . . .
C025 C 0.9974(6) 0.8346(3) 1.0182(2) 0.0453(13) Uani 1 1 d . . . . .
C026 C 0.3498(6) 0.7973(3) 0.4444(2) 0.0497(13) Uani 1 1 d . . . . .
H10 H 0.265897 0.778581 0.406793 0.075 Uiso 1 1 calc R U . . .
H11 H 0.356001 0.761289 0.467124 0.075 Uiso 1 1 calc R U . . .
H12 H 0.459979 0.809233 0.427607 0.075 Uiso 1 1 calc R U . . .
C027 C 0.1213(7) 0.1352(3) 0.1814(3) 0.0563(15) Uani 1 1 d . . . . .
H13 H -0.001429 0.131154 0.176889 0.084 Uiso 1 1 calc R U . . .
H14 H 0.151590 0.092156 0.188910 0.084 Uiso 1 1 calc R U . . .
H15 H 0.170470 0.140901 0.140329 0.084 Uiso 1 1 calc R U . . .
C028 C -0.1571(7) 1.0091(3) 0.6862(3) 0.0562(14) Uani 1 1 d . . . . .
H53 H -0.209459 1.042892 0.718683 0.067 Uiso 1 1 calc R U . . .
C029 C 1.0655(7) 0.9065(3) 1.0065(3) 0.0606(15) Uani 1 1 d . . . . .
H16 H 1.057429 0.945480 1.047520 0.091 Uiso 1 1 calc R U . . .
H17 H 0.998598 0.912605 0.969914 0.091 Uiso 1 1 calc R U . . .
H18 H 1.183384 0.906879 0.994743 0.091 Uiso 1 1 calc R U . . .
C02A C 0.4353(6) 0.8944(3) 0.5510(2) 0.0533(14) Uani 1 1 d . . . . .
H19 H 0.446566 0.858732 0.573702 0.080 Uiso 1 1 calc R U . . .
H20 H 0.403108 0.936900 0.583170 0.080 Uiso 1 1 calc R U . . .
H21 H 0.542981 0.906961 0.532722 0.080 Uiso 1 1 calc R U . . .
C02B C 0.6334(8) 0.9992(3) 1.2351(3) 0.0703(18) Uani 1 1 d . . . . .
H54 H 0.601357 1.032449 1.274242 0.084 Uiso 1 1 calc R U . . .
C02C C 1.1078(6) 0.8241(3) 1.0728(3) 0.0595(15) Uani 1 1 d . . . . .
H22 H 1.061610 0.780243 1.082490 0.089 Uiso 1 1 calc R U . . .
H23 H 1.110549 0.864524 1.113509 0.089 Uiso 1 1 calc R U . . .
H24 H 1.222297 0.820681 1.057609 0.089 Uiso 1 1 calc R U . . .
C02D C 0.7931(8) 0.2847(3) 0.7910(3) 0.0685(17) Uani 1 1 d . . . . .
H35 H 0.727120 0.277378 0.828718 0.082 Uiso 1 1 calc R U . . .
H36 H 0.905746 0.310846 0.809094 0.082 Uiso 1 1 calc R U . . .
C02E C -0.1674(7) 0.4339(3) 0.0465(2) 0.0599(16) Uani 1 1 d . . . . .
H37 H -0.103084 0.478175 0.041886 0.072 Uiso 1 1 calc R U . . .
H38 H -0.287133 0.440359 0.051606 0.072 Uiso 1 1 calc R U . . .
C02F C -0.1504(9) 0.3734(3) -0.0129(3) 0.080(2) Uani 1 1 d . . . . .
H25 H -0.031365 0.367995 -0.017758 0.120 Uiso 1 1 calc R U . . .
H26 H -0.194742 0.382093 -0.052951 0.120 Uiso 1 1 calc R U . . .
H27 H -0.213779 0.329942 -0.007598 0.120 Uiso 1 1 calc R U . . .
C02G C 0.8095(9) 0.2154(3) 0.7418(3) 0.081(2) Uani 1 1 d . . . . .
H28 H 0.697262 0.189251 0.725409 0.121 Uiso 1 1 calc R U . . .
H29 H 0.869717 0.187820 0.763287 0.121 Uiso 1 1 calc R U . . .
H30 H 0.872265 0.223266 0.704118 0.121 Uiso 1 1 calc R U . . .
C02H C 0.5661(8) 0.8994(4) 1.1394(3) 0.102(3) Uani 1 1 d . . . . .
H55 H 0.481927 0.863673 1.112420 0.122 Uiso 1 1 calc R U . . .
C02I C 0.5181(9) 0.9474(5) 1.1951(4) 0.128(4) Uani 1 1 d . . . . .
H56 H 0.403107 0.944452 1.205779 0.154 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C013 Si01 C00S 114.2(2) . . ?
C013 Si01 C01U 107.2(2) . . ?
C00S Si01 C01U 104.6(2) . . ?
C013 Si01 C01W 107.2(2) . . ?
C00S Si01 C01W 108.2(2) . . ?
C01U Si01 C01W 115.7(2) . . ?
C01H Si02 C01V 114.3(2) . . ?
C01H Si02 C00D 104.4(2) . . ?
C01V Si02 C00D 106.3(2) . . ?
C01H Si02 C025 109.7(2) . . ?
C01V Si02 C025 107.7(2) . . ?
C00D Si02 C025 114.6(2) . . ?
C011 O003 C022 113.6(4) . . ?
C00F O004 C01K 116.9(4) . . ?
C00Z O006 C02E 115.7(4) . . ?
C01E O007 C02D 114.5(4) . . ?
C00C C00B C01O 119.3(4) . . ?
C00C C00B H57 120.3 . . ?
C01O C00B H57 120.3 . . ?
C00B C00C C00H 120.1(4) . . ?
C00B C00C H58 120.0 . . ?
C00H C00C H58 120.0 . . ?
C02H C00D C01R 114.5(5) . . ?
C02H C00D Si02 117.6(4) . . ?
C01R C00D Si02 127.9(4) . . ?
C00X C00E C00Q 137.6(4) . . ?
C00X C00E C00K 91.5(4) . . ?
C00Q C00E C00K 130.9(4) . . ?
O008 C00F O004 122.1(4) . . ?
O008 C00F C00J 127.3(5) . . ?
O004 C00F C00J 110.7(4) . . ?
C00R C00G C01B 126.2(4) . . ?
C00R C00G C00P 107.1(4) . . ?
C01B C00G C00P 126.7(4) . . ?
C00C C00H C013 122.6(4) . . ?
C00C C00H H59 118.7 . . ?
C013 C00H H59 118.7 . . ?
C01B C00I C00K 132.2(4) . . ?
C01B C00I C00X 139.8(4) . . ?
C00K C00I C00X 88.0(3) . . ?
C00O C00J C00Y 108.5(4) . . ?
C00O C00J C00F 125.5(4) . . ?
C00Y C00J C00F 125.9(4) . . ?
C00L C00K C00I 130.9(4) . . ?
C00L C00K C00E 139.5(4) . . ?
C00I C00K C00E 89.4(4) . . ?
C00K C00L C01N 124.4(4) . . ?
C00K C00L H39 117.8 . . ?
C01N C00L H39 117.8 . . ?
C00N C00M C018 130.5(4) . . ?
C00N C00M C00V 140.6(4) . . ?
C018 C00M C00V 88.4(4) . . ?
C00M C00N C012 126.1(4) . . ?
C00M C00N H40 117.0 . . ?
C012 C00N H40 117.0 . . ?
C00J C00O C017 109.6(4) . . ?
C00J C00O H41 125.2 . . ?
C017 C00O H41 125.2 . . ?
C01N C00P C014 125.6(4) . . ?
C01N C00P C00G 129.0(4) . . ?
C014 C00P C00G 105.4(4) . . ?
C00W C00Q C00S 118.8(4) . . ?
C00W C00Q C00E 117.8(4) . . ?
C00S C00Q C00E 123.4(4) . . ?
C00G C00R C01G 109.3(4) . . ?
C00G C00R C00Z 126.5(4) . . ?
C01G C00R C00Z 124.1(4) . . ?
C01F C00S C00Q 117.9(4) . . ?
C01F C00S Si01 115.7(3) . . ?
C00Q C00S Si01 126.2(3) . . ?
C00Y C00T C01A 129.9(4) . . ?
C00Y C00T H42 115.0 . . ?
C01A C00T H42 115.0 . . ?
C01T C00U C01U 122.4(5) . . ?
C01T C00U H47 118.8 . . ?
C01U C00U H47 118.8 . . ?
C01L C00V C016 136.6(4) . . ?
C01L C00V C00M 91.6(4) . . ?
C016 C00V C00M 131.7(4) . . ?
C019 C00W C00Q 121.2(4) . . ?
C019 C00W H60 119.4 . . ?
C00Q C00W H60 119.4 . . ?
C00E C00X C01I 138.0(4) . . ?
C00E C00X C00I 91.1(4) . . ?
C01I C00X C00I 130.8(4) . . ?
C00T C00Y C00J 124.4(4) . . ?
C00T C00Y C012 129.9(4) . . ?
C00J C00Y C012 105.5(4) . . ?
O005 C00Z O006 123.9(4) . . ?
O005 C00Z C00R 125.5(5) . . ?
O006 C00Z C00R 110.7(4) . . ?
C01H C010 C01Y 118.6(4) . . ?
C01H C010 C01L 123.5(4) . . ?
C01Y C010 C01L 117.6(4) . . ?
O009 C011 O003 122.6(5) . . ?
O009 C011 C014 125.6(5) . . ?
O003 C011 C014 111.8(4) . . ?
C017 C012 C00N 127.2(4) . . ?
C017 C012 C00Y 106.4(4) . . ?
C00N C012 C00Y 126.4(4) . . ?
C00H C013 C01I 116.6(4) . . ?
C00H C013 Si01 116.3(3) . . ?
C01I C013 Si01 126.7(3) . . ?
C01G C014 C00P 108.8(4) . . ?
C01G C014 C011 126.2(4) . . ?
C00P C014 C011 124.9(4) . . ?
C01Y C015 C01D 120.2(5) . . ?
C01Y C015 H61 119.9 . . ?
C01D C015 H61 119.9 . . ?
C01V C016 C01M 120.3(4) . . ?
C01V C016 C00V 122.9(4) . . ?
C01M C016 C00V 116.9(4) . . ?
C012 C017 C00O 110.0(4) . . ?
C012 C017 C01E 124.6(4) . . ?
C00O C017 C01E 125.4(4) . . ?
C01A C018 C00M 132.2(5) . . ?
C01A C018 C01L 139.2(4) . . ?
C00M C018 C01L 88.6(4) . . ?
C01J C019 C00W 121.1(4) . . ?
C01J C019 H62 119.5 . . ?
C00W C019 H62 119.5 . . ?
C018 C01A C00T 124.6(4) . . ?
C018 C01A H43 117.7 . . ?
C00T C01A H43 117.7 . . ?
C00I C01B C00G 125.5(4) . . ?
C00I C01B H44 117.3 . . ?
C00G C01B H44 117.3 . . ?
C01D C01C C01H 122.7(5) . . ?
C01D C01C H63 118.6 . . ?
C01H C01C H63 118.6 . . ?
C015 C01D C01C 119.0(5) . . ?
C015 C01D H64 120.5 . . ?
C01C C01D H64 120.5 . . ?
O00A C01E O007 122.8(4) . . ?
O00A C01E C017 125.1(5) . . ?
O007 C01E C017 112.1(4) . . ?
C00S C01F C01J 122.5(4) . . ?
C00S C01F H65 118.8 . . ?
C01J C01F H65 118.8 . . ?
C014 C01G C00R 109.4(4) . . ?
C014 C01G H45 125.3 . . ?
C00R C01G H45 125.3 . . ?
C01C C01H C010 117.7(4) . . ?
C01C C01H Si02 116.0(4) . . ?
C010 C01H Si02 126.3(4) . . ?
C01O C01I C013 119.7(4) . . ?
C01O C01I C00X 117.7(4) . . ?
C013 C01I C00X 122.5(4) . . ?
C019 C01J C01F 118.5(4) . . ?
C019 C01J H66 120.8 . . ?
C01F C01J H66 120.8 . . ?
O004 C01K C01X 106.8(4) . . ?
O004 C01K H31 110.4 . . ?
C01X C01K H31 110.4 . . ?
O004 C01K H32 110.4 . . ?
C01X C01K H32 110.4 . . ?
H31 C01K H32 108.6 . . ?
C00V C01L C010 137.7(4) . . ?
C00V C01L C018 91.3(4) . . ?
C010 C01L C018 131.0(4) . . ?
C01Z C01M C016 120.3(5) . . ?
C01Z C01M H67 119.9 . . ?
C016 C01M H67 119.9 . . ?
C00P C01N C00L 131.1(4) . . ?
C00P C01N H46 114.4 . . ?
C00L C01N H46 114.4 . . ?
C00B C01O C01I 121.6(5) . . ?
C00B C01O H68 119.2 . . ?
C01I C01O H68 119.2 . . ?
C01Q C01P C028 120.7(5) . . ?
C01Q C01P H48 119.7 . . ?
C028 C01P H48 119.7 . . ?
C01P C01Q C01U 121.8(5) . . ?
C01P C01Q H49 119.1 . . ?
C01U C01Q H49 119.1 . . ?
C020 C01R C00D 123.1(5) . . ?
C020 C01R H50 118.5 . . ?
C00D C01R H50 118.5 . . ?
C01W C01S H1 109.5 . . ?
C01W C01S H2 109.5 . . ?
H1 C01S H2 109.5 . . ?
C01W C01S H3 109.5 . . ?
H1 C01S H3 109.5 . . ?
H2 C01S H3 109.5 . . ?
C028 C01T C00U 120.4(5) . . ?
C028 C01T H51 119.8 . . ?
C00U C01T H51 119.8 . . ?
C00U C01U C01Q 116.0(5) . . ?
C00U C01U Si01 127.2(4) . . ?
C01Q C01U Si01 116.8(4) . . ?
C021 C01V C016 117.3(4) . . ?
C021 C01V Si02 116.4(4) . . ?
C016 C01V Si02 125.8(3) . . ?
C026 C01W C02A 109.0(4) . . ?
C026 C01W C01S 108.3(4) . . ?
C02A C01W C01S 109.2(4) . . ?
C026 C01W Si01 107.3(3) . . ?
C02A C01W Si01 111.0(3) . . ?
C01S C01W Si01 112.1(3) . . ?
C01K C01X H4 109.5 . . ?
C01K C01X H5 109.5 . . ?
H4 C01X H5 109.5 . . ?
C01K C01X H6 109.5 . . ?
H4 C01X H6 109.5 . . ?
H5 C01X H6 109.5 . . ?
C015 C01Y C010 121.7(5) . . ?
C015 C01Y H69 119.2 . . ?
C010 C01Y H69 119.2 . . ?
C024 C01Z C01M 120.2(5) . . ?
C024 C01Z H70 119.9 . . ?
C01M C01Z H70 119.9 . . ?
C02B C020 C01R 120.3(5) . . ?
C02B C020 H52 119.9 . . ?
C01R C020 H52 119.9 . . ?
C01V C021 C024 122.6(5) . . ?
C01V C021 H71 118.7 . . ?
C024 C021 H71 118.7 . . ?
O003 C022 C027 107.2(4) . . ?
O003 C022 H33 110.3 . . ?
C027 C022 H33 110.3 . . ?
O003 C022 H34 110.3 . . ?
C027 C022 H34 110.3 . . ?
H33 C022 H34 108.5 . . ?
C025 C023 H7 109.5 . . ?
C025 C023 H8 109.5 . . ?
H7 C023 H8 109.5 . . ?
C025 C023 H9 109.5 . . ?
H7 C023 H9 109.5 . . ?
H8 C023 H9 109.5 . . ?
C01Z C024 C021 119.3(4) . . ?
C01Z C024 H72 120.4 . . ?
C021 C024 H72 120.4 . . ?
C02C C025 C023 108.9(4) . . ?
C02C C025 C029 108.9(4) . . ?
C023 C025 C029 108.0(4) . . ?
C02C C025 Si02 110.7(4) . . ?
C023 C025 Si02 108.1(3) . . ?
C029 C025 Si02 112.1(3) . . ?
C01W C026 H10 109.5 . . ?
C01W C026 H11 109.5 . . ?
H10 C026 H11 109.5 . . ?
C01W C026 H12 109.5 . . ?
H10 C026 H12 109.5 . . ?
H11 C026 H12 109.5 . . ?
C022 C027 H13 109.5 . . ?
C022 C027 H14 109.5 . . ?
H13 C027 H14 109.5 . . ?
C022 C027 H15 109.5 . . ?
H13 C027 H15 109.5 . . ?
H14 C027 H15 109.5 . . ?
C01P C028 C01T 118.7(5) . . ?
C01P C028 H53 120.7 . . ?
C01T C028 H53 120.7 . . ?
C025 C029 H16 109.5 . . ?
C025 C029 H17 109.5 . . ?
H16 C029 H17 109.5 . . ?
C025 C029 H18 109.5 . . ?
H16 C029 H18 109.5 . . ?
H17 C029 H18 109.5 . . ?
C01W C02A H19 109.5 . . ?
C01W C02A H20 109.5 . . ?
H19 C02A H20 109.5 . . ?
C01W C02A H21 109.5 . . ?
H19 C02A H21 109.5 . . ?
H20 C02A H21 109.5 . . ?
C020 C02B C02I 118.1(6) . . ?
C020 C02B H54 120.9 . . ?
C02I C02B H54 120.9 . . ?
C025 C02C H22 109.5 . . ?
C025 C02C H23 109.5 . . ?
H22 C02C H23 109.5 . . ?
C025 C02C H24 109.5 . . ?
H22 C02C H24 109.5 . . ?
H23 C02C H24 109.5 . . ?
O007 C02D C02G 107.8(4) . . ?
O007 C02D H35 110.1 . . ?
C02G C02D H35 110.1 . . ?
O007 C02D H36 110.1 . . ?
C02G C02D H36 110.1 . . ?
H35 C02D H36 108.5 . . ?
O006 C02E C02F 107.3(4) . . ?
O006 C02E H37 110.3 . . ?
C02F C02E H37 110.3 . . ?
O006 C02E H38 110.3 . . ?
C02F C02E H38 110.3 . . ?
H37 C02E H38 108.5 . . ?
C02E C02F H25 109.5 . . ?
C02E C02F H26 109.5 . . ?
H25 C02F H26 109.5 . . ?
C02E C02F H27 109.5 . . ?
H25 C02F H27 109.5 . . ?
H26 C02F H27 109.5 . . ?
C02D C02G H28 109.5 . . ?
C02D C02G H29 109.5 . . ?
H28 C02G H29 109.5 . . ?
C02D C02G H30 109.5 . . ?
H28 C02G H30 109.5 . . ?
H29 C02G H30 109.5 . . ?
C00D C02H C02I 123.7(6) . . ?
C00D C02H H55 118.2 . . ?
C02I C02H H55 118.2 . . ?
C02B C02I C02H 120.4(6) . . ?
C02B C02I H56 119.8 . . ?
C02H C02I H56 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C013 1.874(5) . ?
Si01 C00S 1.882(5) . ?
Si01 C01U 1.887(5) . ?
Si01 C01W 1.899(5) . ?
Si02 C01H 1.888(5) . ?
Si02 C01V 1.890(5) . ?
Si02 C00D 1.892(5) . ?
Si02 C025 1.900(5) . ?
O003 C011 1.349(5) . ?
O003 C022 1.455(6) . ?
O004 C00F 1.357(5) . ?
O004 C01K 1.435(5) . ?
O005 C00Z 1.213(5) . ?
O006 C00Z 1.337(6) . ?
O006 C02E 1.450(5) . ?
O007 C01E 1.338(6) . ?
O007 C02D 1.455(6) . ?
O008 C00F 1.208(5) . ?
O009 C011 1.204(5) . ?
O00A C01E 1.206(5) . ?
C00B C00C 1.372(6) . ?
C00B C01O 1.377(6) . ?
C00B H57 0.9500 . ?
C00C C00H 1.379(6) . ?
C00C H58 0.9500 . ?
C00D C02H 1.354(8) . ?
C00D C01R 1.372(7) . ?
C00E C00X 1.378(6) . ?
C00E C00Q 1.451(6) . ?
C00E C00K 1.494(6) . ?
C00F C00J 1.472(6) . ?
C00G C00R 1.380(6) . ?
C00G C01B 1.422(6) . ?
C00G C00P 1.491(6) . ?
C00H C013 1.404(6) . ?
C00H H59 0.9500 . ?
C00I C01B 1.345(6) . ?
C00I C00K 1.447(6) . ?
C00I C00X 1.516(6) . ?
C00J C00O 1.366(6) . ?
C00J C00Y 1.448(6) . ?
C00K C00L 1.363(6) . ?
C00L C01N 1.404(6) . ?
C00L H39 0.9500 . ?
C00M C00N 1.357(6) . ?
C00M C018 1.454(6) . ?
C00M C00V 1.496(6) . ?
C00N C012 1.424(6) . ?
C00N H40 0.9500 . ?
C00O C017 1.410(6) . ?
C00O H41 0.9500 . ?
C00P C01N 1.377(6) . ?
C00P C014 1.449(6) . ?
C00Q C00W 1.411(6) . ?
C00Q C00S 1.412(6) . ?
C00R C01G 1.426(6) . ?
C00R C00Z 1.474(7) . ?
C00S C01F 1.386(6) . ?
C00T C00Y 1.374(6) . ?
C00T C01A 1.419(6) . ?
C00T H42 0.9500 . ?
C00U C01T 1.377(7) . ?
C00U C01U 1.379(6) . ?
C00U H47 0.9500 . ?
C00V C01L 1.379(6) . ?
C00V C016 1.460(6) . ?
C00W C019 1.370(6) . ?
C00W H60 0.9500 . ?
C00X C01I 1.458(6) . ?
C00Y C012 1.489(6) . ?
C010 C01H 1.405(6) . ?
C010 C01Y 1.416(6) . ?
C010 C01L 1.454(7) . ?
C011 C014 1.474(7) . ?
C012 C017 1.378(6) . ?
C013 C01I 1.414(6) . ?
C014 C01G 1.367(6) . ?
C015 C01Y 1.363(6) . ?
C015 C01D 1.372(7) . ?
C015 H61 0.9500 . ?
C016 C01V 1.406(6) . ?
C016 C01M 1.413(6) . ?
C017 C01E 1.482(7) . ?
C018 C01A 1.348(6) . ?
C018 C01L 1.498(6) . ?
C019 C01J 1.362(6) . ?
C019 H62 0.9500 . ?
C01A H43 0.9500 . ?
C01B H44 0.9500 . ?
C01C C01D 1.390(7) . ?
C01C C01H 1.391(7) . ?
C01C H63 0.9500 . ?
C01D H64 0.9500 . ?
C01F C01J 1.409(6) . ?
C01F H65 0.9500 . ?
C01G H45 0.9500 . ?
C01I C01O 1.399(6) . ?
C01J H66 0.9500 . ?
C01K C01X 1.495(6) . ?
C01K H31 0.9900 . ?
C01K H32 0.9900 . ?
C01M C01Z 1.384(6) . ?
C01M H67 0.9500 . ?
C01N H46 0.9500 . ?
C01O H68 0.9500 . ?
C01P C01Q 1.371(7) . ?
C01P C028 1.376(7) . ?
C01P H48 0.9500 . ?
C01Q C01U 1.405(6) . ?
C01Q H49 0.9500 . ?
C01R C020 1.371(7) . ?
C01R H50 0.9500 . ?
C01S C01W 1.548(6) . ?
C01S H1 0.9800 . ?
C01S H2 0.9800 . ?
C01S H3 0.9800 . ?
C01T C028 1.377(7) . ?
C01T H51 0.9500 . ?
C01V C021 1.391(6) . ?
C01W C026 1.527(7) . ?
C01W C02A 1.540(6) . ?
C01X H4 0.9800 . ?
C01X H5 0.9800 . ?
C01X H6 0.9800 . ?
C01Y H69 0.9500 . ?
C01Z C024 1.379(7) . ?
C01Z H70 0.9500 . ?
C020 C02B 1.353(7) . ?
C020 H52 0.9500 . ?
C021 C024 1.396(7) . ?
C021 H71 0.9500 . ?
C022 C027 1.501(7) . ?
C022 H33 0.9900 . ?
C022 H34 0.9900 . ?
C023 C025 1.530(7) . ?
C023 H7 0.9800 . ?
C023 H8 0.9800 . ?
C023 H9 0.9800 . ?
C024 H72 0.9500 . ?
C025 C02C 1.525(7) . ?
C025 C029 1.554(7) . ?
C026 H10 0.9800 . ?
C026 H11 0.9800 . ?
C026 H12 0.9800 . ?
C027 H13 0.9800 . ?
C027 H14 0.9800 . ?
C027 H15 0.9800 . ?
C028 H53 0.9500 . ?
C029 H16 0.9800 . ?
C029 H17 0.9800 . ?
C029 H18 0.9800 . ?
C02A H19 0.9800 . ?
C02A H20 0.9800 . ?
C02A H21 0.9800 . ?
C02B C02I 1.353(8) . ?
C02B H54 0.9500 . ?
C02C H22 0.9800 . ?
C02C H23 0.9800 . ?
C02C H24 0.9800 . ?
C02D C02G 1.479(7) . ?
C02D H35 0.9900 . ?
C02D H36 0.9900 . ?
C02E C02F 1.474(7) . ?
C02E H37 0.9900 . ?
C02E H38 0.9900 . ?
C02F H25 0.9800 . ?
C02F H26 0.9800 . ?
C02F H27 0.9800 . ?
C02G H28 0.9800 . ?
C02G H29 0.9800 . ?
C02G H30 0.9800 . ?
C02H C02I 1.367(8) . ?
C02H H55 0.9500 . ?
C02I H56 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01O C00B C00C C00H -1.0(7) . . . . ?
C01H Si02 C00D C02H 59.7(6) . . . . ?
C01V Si02 C00D C02H -61.4(6) . . . . ?
C025 Si02 C00D C02H 179.7(5) . . . . ?
C01H Si02 C00D C01R -118.8(5) . . . . ?
C01V Si02 C00D C01R 120.1(5) . . . . ?
C025 Si02 C00D C01R 1.2(5) . . . . ?
C01K O004 C00F O008 2.0(6) . . . . ?
C01K O004 C00F C00J -179.4(4) . . . . ?
C00B C00C C00H C013 1.9(7) . . . . ?
O008 C00F C00J C00O -178.3(5) . . . . ?
O004 C00F C00J C00O 3.2(6) . . . . ?
O008 C00F C00J C00Y -2.0(8) . . . . ?
O004 C00F C00J C00Y 179.5(4) . . . . ?
C01B C00I C00K C00L 0.9(8) . . . . ?
C00X C00I C00K C00L -176.6(5) . . . . ?
C01B C00I C00K C00E 176.7(5) . . . . ?
C00X C00I C00K C00E -0.8(3) . . . . ?
C00X C00E C00K C00L 176.0(6) . . . . ?
C00Q C00E C00K C00L -5.9(9) . . . . ?
C00X C00E C00K C00I 0.9(4) . . . . ?
C00Q C00E C00K C00I 179.0(5) . . . . ?
C00I C00K C00L C01N -3.0(8) . . . . ?
C00E C00K C00L C01N -176.5(5) . . . . ?
C018 C00M C00N C012 -4.2(8) . . . . ?
C00V C00M C00N C012 -174.3(5) . . . . ?
C00Y C00J C00O C017 1.0(5) . . . . ?
C00F C00J C00O C017 177.9(4) . . . . ?
C00R C00G C00P C01N 179.4(4) . . . . ?
C01B C00G C00P C01N 0.8(7) . . . . ?
C00R C00G C00P C014 -1.2(5) . . . . ?
C01B C00G C00P C014 -179.9(4) . . . . ?
C00X C00E C00Q C00W 161.6(5) . . . . ?
C00K C00E C00Q C00W -15.6(7) . . . . ?
C00X C00E C00Q C00S -19.5(8) . . . . ?
C00K C00E C00Q C00S 163.3(4) . . . . ?
C01B C00G C00R C01G -179.8(4) . . . . ?
C00P C00G C00R C01G 1.6(5) . . . . ?
C01B C00G C00R C00Z 2.2(8) . . . . ?
C00P C00G C00R C00Z -176.5(4) . . . . ?
C00W C00Q C00S C01F 1.5(7) . . . . ?
C00E C00Q C00S C01F -177.4(4) . . . . ?
C00W C00Q C00S Si01 176.0(3) . . . . ?
C00E C00Q C00S Si01 -2.8(7) . . . . ?
C013 Si01 C00S C01F -153.7(3) . . . . ?
C01U Si01 C00S C01F -36.8(4) . . . . ?
C01W Si01 C00S C01F 87.0(4) . . . . ?
C013 Si01 C00S C00Q 31.6(5) . . . . ?
C01U Si01 C00S C00Q 148.5(4) . . . . ?
C01W Si01 C00S C00Q -87.6(4) . . . . ?
C00N C00M C00V C01L 170.3(6) . . . . ?
C018 C00M C00V C01L -2.1(4) . . . . ?
C00N C00M C00V C016 -14.0(10) . . . . ?
C018 C00M C00V C016 173.5(5) . . . . ?
C00S C00Q C00W C019 -0.9(7) . . . . ?
C00E C00Q C00W C019 178.0(4) . . . . ?
C00Q C00E C00X C01I 1.2(10) . . . . ?
C00K C00E C00X C01I 179.1(5) . . . . ?
C00Q C00E C00X C00I -178.8(5) . . . . ?
C00K C00E C00X C00I -0.8(3) . . . . ?
C01B C00I C00X C00E -176.2(6) . . . . ?
C00K C00I C00X C00E 0.9(3) . . . . ?
C01B C00I C00X C01I 3.8(9) . . . . ?
C00K C00I C00X C01I -179.1(5) . . . . ?
C01A C00T C00Y C00J -174.5(5) . . . . ?
C01A C00T C00Y C012 0.7(9) . . . . ?
C00O C00J C00Y C00T 174.8(5) . . . . ?
C00F C00J C00Y C00T -2.0(8) . . . . ?
C00O C00J C00Y C012 -1.3(5) . . . . ?
C00F C00J C00Y C012 -178.2(4) . . . . ?
C02E O006 C00Z O005 3.3(7) . . . . ?
C02E O006 C00Z C00R -177.0(4) . . . . ?
C00G C00R C00Z O005 -8.8(8) . . . . ?
C01G C00R C00Z O005 173.4(5) . . . . ?
C00G C00R C00Z O006 171.5(4) . . . . ?
C01G C00R C00Z O006 -6.3(6) . . . . ?
C022 O003 C011 O009 2.6(7) . . . . ?
C022 O003 C011 C014 -176.0(4) . . . . ?
C00M C00N C012 C017 176.7(5) . . . . ?
C00M C00N C012 C00Y -2.8(7) . . . . ?
C00T C00Y C012 C017 -174.7(5) . . . . ?
C00J C00Y C012 C017 1.1(5) . . . . ?
C00T C00Y C012 C00N 4.8(8) . . . . ?
C00J C00Y C012 C00N -179.3(4) . . . . ?
C00C C00H C013 C01I -1.4(6) . . . . ?
C00C C00H C013 Si01 172.0(3) . . . . ?
C00S Si01 C013 C00H 152.1(3) . . . . ?
C01U Si01 C013 C00H 36.8(4) . . . . ?
C01W Si01 C013 C00H -88.1(4) . . . . ?
C00S Si01 C013 C01I -35.2(4) . . . . ?
C01U Si01 C013 C01I -150.6(4) . . . . ?
C01W Si01 C013 C01I 84.6(4) . . . . ?
C01N C00P C014 C01G 179.8(4) . . . . ?
C00G C00P C014 C01G 0.4(5) . . . . ?
C01N C00P C014 C011 1.7(7) . . . . ?
C00G C00P C014 C011 -177.6(4) . . . . ?
O009 C011 C014 C01G 172.0(5) . . . . ?
O003 C011 C014 C01G -9.5(7) . . . . ?
O009 C011 C014 C00P -10.2(8) . . . . ?
O003 C011 C014 C00P 168.3(4) . . . . ?
C01L C00V C016 C01V -22.2(9) . . . . ?
C00M C00V C016 C01V 164.1(5) . . . . ?
C01L C00V C016 C01M 156.6(6) . . . . ?
C00M C00V C016 C01M -17.1(7) . . . . ?
C00N C012 C017 C00O 179.9(4) . . . . ?
C00Y C012 C017 C00O -0.5(5) . . . . ?
C00N C012 C017 C01E -2.1(8) . . . . ?
C00Y C012 C017 C01E 177.5(4) . . . . ?
C00J C00O C017 C012 -0.3(6) . . . . ?
C00J C00O C017 C01E -178.3(4) . . . . ?
C00N C00M C018 C01A 6.5(9) . . . . ?
C00V C00M C018 C01A -179.8(5) . . . . ?
C00N C00M C018 C01L -171.7(5) . . . . ?
C00V C00M C018 C01L 2.0(3) . . . . ?
C00Q C00W C019 C01J -0.1(7) . . . . ?
C00M C018 C01A C00T -0.4(9) . . . . ?
C01L C018 C01A C00T 177.0(5) . . . . ?
C00Y C00T C01A C018 -4.2(8) . . . . ?
C00K C00I C01B C00G 3.6(8) . . . . ?
C00X C00I C01B C00G 179.6(5) . . . . ?
C00R C00G C01B C00I 177.5(4) . . . . ?
C00P C00G C01B C00I -4.1(7) . . . . ?
C01Y C015 C01D C01C -2.8(8) . . . . ?
C01H C01C C01D C015 3.7(8) . . . . ?
C02D O007 C01E O00A -1.1(7) . . . . ?
C02D O007 C01E C017 178.7(4) . . . . ?
C012 C017 C01E O00A -3.8(8) . . . . ?
C00O C017 C01E O00A 173.9(5) . . . . ?
C012 C017 C01E O007 176.4(4) . . . . ?
C00O C017 C01E O007 -5.9(7) . . . . ?
C00Q C00S C01F C01J -1.1(7) . . . . ?
Si01 C00S C01F C01J -176.2(4) . . . . ?
C00P C014 C01G C00R 0.5(5) . . . . ?
C011 C014 C01G C00R 178.6(4) . . . . ?
C00G C00R C01G C014 -1.3(5) . . . . ?
C00Z C00R C01G C014 176.8(4) . . . . ?
C01D C01C C01H C010 -1.3(7) . . . . ?
C01D C01C C01H Si02 178.4(4) . . . . ?
C01Y C010 C01H C01C -2.0(7) . . . . ?
C01L C010 C01H C01C 171.8(5) . . . . ?
C01Y C010 C01H Si02 178.4(4) . . . . ?
C01L C010 C01H Si02 -7.8(7) . . . . ?
C01V Si02 C01H C01C 156.1(4) . . . . ?
C00D Si02 C01H C01C 40.4(4) . . . . ?
C025 Si02 C01H C01C -82.9(4) . . . . ?
C01V Si02 C01H C010 -24.3(5) . . . . ?
C00D Si02 C01H C010 -140.0(4) . . . . ?
C025 Si02 C01H C010 96.8(4) . . . . ?
C00H C013 C01I C01O 0.0(6) . . . . ?
Si01 C013 C01I C01O -172.6(3) . . . . ?
C00H C013 C01I C00X -178.2(4) . . . . ?
Si01 C013 C01I C00X 9.2(6) . . . . ?
C00E C00X C01I C01O -163.4(5) . . . . ?
C00I C00X C01I C01O 16.6(7) . . . . ?
C00E C00X C01I C013 14.9(8) . . . . ?
C00I C00X C01I C013 -165.1(4) . . . . ?
C00W C019 C01J C01F 0.6(7) . . . . ?
C00S C01F C01J C019 0.1(7) . . . . ?
C00F O004 C01K C01X -177.2(4) . . . . ?
C016 C00V C01L C010 10.1(11) . . . . ?
C00M C00V C01L C010 -174.6(6) . . . . ?
C016 C00V C01L C018 -173.2(6) . . . . ?
C00M C00V C01L C018 2.1(4) . . . . ?
C01H C010 C01L C00V 20.6(9) . . . . ?
C01Y C010 C01L C00V -165.5(6) . . . . ?
C01H C010 C01L C018 -155.0(5) . . . . ?
C01Y C010 C01L C018 18.9(8) . . . . ?
C01A C018 C01L C00V 179.8(6) . . . . ?
C00M C018 C01L C00V -2.1(4) . . . . ?
C01A C018 C01L C010 -3.2(10) . . . . ?
C00M C018 C01L C010 174.9(5) . . . . ?
C01V C016 C01M C01Z 2.0(7) . . . . ?
C00V C016 C01M C01Z -176.8(5) . . . . ?
C014 C00P C01N C00L -177.7(5) . . . . ?
C00G C00P C01N C00L 1.5(8) . . . . ?
C00K C00L C01N C00P 0.5(8) . . . . ?
C00C C00B C01O C01I -0.4(7) . . . . ?
C013 C01I C01O C00B 0.8(7) . . . . ?
C00X C01I C01O C00B 179.2(4) . . . . ?
C028 C01P C01Q C01U 0.0(7) . . . . ?
C02H C00D C01R C020 1.1(8) . . . . ?
Si02 C00D C01R C020 179.6(4) . . . . ?
C01U C00U C01T C028 0.6(8) . . . . ?
C01T C00U C01U C01Q -0.7(7) . . . . ?
C01T C00U C01U Si01 -179.6(4) . . . . ?
C01P C01Q C01U C00U 0.4(7) . . . . ?
C01P C01Q C01U Si01 179.5(4) . . . . ?
C013 Si01 C01U C00U -113.1(4) . . . . ?
C00S Si01 C01U C00U 125.3(4) . . . . ?
C01W Si01 C01U C00U 6.4(5) . . . . ?
C013 Si01 C01U C01Q 68.0(4) . . . . ?
C00S Si01 C01U C01Q -53.6(4) . . . . ?
C01W Si01 C01U C01Q -172.5(3) . . . . ?
C01M C016 C01V C021 -2.1(7) . . . . ?
C00V C016 C01V C021 176.7(4) . . . . ?
C01M C016 C01V Si02 170.0(4) . . . . ?
C00V C016 C01V Si02 -11.3(7) . . . . ?
C01H Si02 C01V C021 -150.5(4) . . . . ?
C00D Si02 C01V C021 -35.9(4) . . . . ?
C025 Si02 C01V C021 87.4(4) . . . . ?
C01H Si02 C01V C016 37.4(5) . . . . ?
C00D Si02 C01V C016 152.0(4) . . . . ?
C025 Si02 C01V C016 -84.7(5) . . . . ?
C013 Si01 C01W C026 -61.0(4) . . . . ?
C00S Si01 C01W C026 62.6(4) . . . . ?
C01U Si01 C01W C026 179.5(3) . . . . ?
C013 Si01 C01W C02A -180.0(3) . . . . ?
C00S Si01 C01W C02A -56.3(4) . . . . ?
C01U Si01 C01W C02A 60.6(4) . . . . ?
C013 Si01 C01W C01S 57.6(4) . . . . ?
C00S Si01 C01W C01S -178.7(3) . . . . ?
C01U Si01 C01W C01S -61.8(4) . . . . ?
C01D C015 C01Y C010 -0.4(8) . . . . ?
C01H C010 C01Y C015 2.9(7) . . . . ?
C01L C010 C01Y C015 -171.3(5) . . . . ?
C016 C01M C01Z C024 -0.5(8) . . . . ?
C00D C01R C020 C02B -0.6(8) . . . . ?
C016 C01V C021 C024 0.8(8) . . . . ?
Si02 C01V C021 C024 -172.0(4) . . . . ?
C011 O003 C022 C027 175.0(4) . . . . ?
C01M C01Z C024 C021 -0.8(8) . . . . ?
C01V C021 C024 C01Z 0.7(8) . . . . ?
C01H Si02 C025 C02C 178.6(3) . . . . ?
C01V Si02 C025 C02C -56.5(4) . . . . ?
C00D Si02 C025 C02C 61.6(4) . . . . ?
C01H Si02 C025 C023 -62.2(4) . . . . ?
C01V Si02 C025 C023 62.7(4) . . . . ?
C00D Si02 C025 C023 -179.2(3) . . . . ?
C01H Si02 C025 C029 56.7(4) . . . . ?
C01V Si02 C025 C029 -178.4(3) . . . . ?
C00D Si02 C025 C029 -60.3(4) . . . . ?
C01Q C01P C028 C01T -0.1(8) . . . . ?
C00U C01T C028 C01P -0.2(8) . . . . ?
C01R C020 C02B C02I -0.3(10) . . . . ?
C01E O007 C02D C02G -174.7(5) . . . . ?
C00Z O006 C02E C02F 179.6(5) . . . . ?
C01R C00D C02H C02I -0.7(11) . . . . ?
Si02 C00D C02H C02I -179.4(7) . . . . ?
C020 C02B C02I C02H 0.7(13) . . . . ?
C00D C02H C02I C02B -0.2(14) . . . . ?
