#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:14:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150901.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_7150901
loop_
_publ_author_name
'Karatas, Betül'
'Rendler, Sebastian'
'Fröhlich, Roland'
'Oestreich, Martin'
_publ_section_title
;
 Kinetic resolution of donor-functionalised tertiary alcohols by
 Cu--H-catalysed stereoselective silylation using a strained
 silicon-stereogenic silane
;
_journal_issue                   8
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              1435
_journal_page_last               1440
_journal_paper_doi               10.1039/b802186d
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C31 H39 N O2 Si2'
_chemical_formula_weight         513.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.885(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6545(4)
_cell_length_b                   21.6938(6)
_cell_length_c                   19.1708(5)
_cell_measurement_reflns_used    14170
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     5964.0(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and \ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55533
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10655
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+3.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                8195
_reflns_number_total             10655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802186d.txt
_cod_data_source_block           ost4341
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7150901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.69290(4) 0.89423(3) 0.68112(3) 0.03790(16) Uani 1 1 d . . .
C2A C 0.72963(17) 0.82283(11) 0.64066(13) 0.0421(6) Uani 1 1 d . . .
C3A C 0.6800(2) 0.77529(12) 0.60060(15) 0.0528(7) Uani 1 1 d . . .
H3A H 0.6146 0.7744 0.5936 0.063 Uiso 1 1 calc R . .
C4A C 0.7258(2) 0.72951(14) 0.57118(17) 0.0653(8) Uani 1 1 d . . .
H4A H 0.6915 0.6978 0.5443 0.078 Uiso 1 1 calc R . .
C5A C 0.8217(2) 0.73032(15) 0.58122(18) 0.0689(9) Uani 1 1 d . . .
H5A H 0.8526 0.6992 0.5610 0.083 Uiso 1 1 calc R . .
C6A C 0.8723(2) 0.77639(14) 0.62070(17) 0.0625(8) Uani 1 1 d . . .
H6A H 0.9377 0.7765 0.6277 0.075 Uiso 1 1 calc R . .
C7A C 0.82698(18) 0.82296(12) 0.65043(14) 0.0475(6) Uani 1 1 d . . .
C8A C 0.87860(19) 0.87566(14) 0.69253(16) 0.0602(8) Uani 1 1 d . . .
H8A1 H 0.9053 0.9022 0.6605 0.072 Uiso 1 1 calc R . .
H8A2 H 0.9300 0.8593 0.7287 0.072 Uiso 1 1 calc R . .
C9A C 0.81352(17) 0.91416(12) 0.72924(14) 0.0466(6) Uani 1 1 d . . .
H9A1 H 0.8255 0.9583 0.7251 0.056 Uiso 1 1 calc R . .
H9A2 H 0.8225 0.9034 0.7799 0.056 Uiso 1 1 calc R . .
C10A C 0.64208(18) 0.95165(12) 0.61020(14) 0.0483(6) Uani 1 1 d . . .
C11A C 0.6220(2) 1.01293(13) 0.64342(18) 0.0665(8) Uani 1 1 d . . .
H11A H 0.5963 1.0419 0.6060 0.100 Uiso 1 1 calc R . .
H11B H 0.6794 1.0294 0.6716 0.100 Uiso 1 1 calc R . .
H11C H 0.5776 1.0064 0.6738 0.100 Uiso 1 1 calc R . .
C12A C 0.7134(2) 0.96300(15) 0.56280(16) 0.0709(9) Uani 1 1 d . . .
H12A H 0.7293 0.9241 0.5434 0.106 Uiso 1 1 calc R . .
H12B H 0.7692 0.9816 0.5910 0.106 Uiso 1 1 calc R . .
H12C H 0.6866 0.9905 0.5241 0.106 Uiso 1 1 calc R . .
C13A C 0.5521(2) 0.92571(16) 0.56384(17) 0.0741(9) Uani 1 1 d . . .
H13A H 0.5304 0.9532 0.5240 0.111 Uiso 1 1 calc R . .
H13B H 0.5046 0.9222 0.5922 0.111 Uiso 1 1 calc R . .
H13C H 0.5644 0.8853 0.5461 0.111 Uiso 1 1 calc R . .
O14A O 0.61186(10) 0.88708(7) 0.72871(8) 0.0391(4) Uani 1 1 d . . .
C15A C 0.60420(16) 0.85051(10) 0.78937(12) 0.0360(5) Uani 1 1 d . B .
C16A C 0.69056(16) 0.81442(11) 0.81430(12) 0.0377(5) Uani 1 1 d . . .
C17A C 0.76086(17) 0.78581(11) 0.83406(13) 0.0431(6) Uani 1 1 d . . .
Si8A Si 0.87033(5) 0.74414(4) 0.86751(4) 0.04916(19) Uani 1 1 d . . .
C19A C 0.8560(3) 0.69977(18) 0.94745(19) 0.0876(11) Uani 1 1 d . . .
H19A H 0.8408 0.7278 0.9828 0.131 Uiso 1 1 calc R . .
H19B H 0.9136 0.6784 0.9672 0.131 Uiso 1 1 calc R . .
H19C H 0.8061 0.6700 0.9340 0.131 Uiso 1 1 calc R . .
C20A C 0.9652(2) 0.80144(18) 0.8918(2) 0.0872(11) Uani 1 1 d . . .
H20A H 0.9821 0.8172 0.8488 0.131 Uiso 1 1 calc R . .
H20B H 1.0191 0.7820 0.9215 0.131 Uiso 1 1 calc R . .
H20C H 0.9442 0.8351 0.9178 0.131 Uiso 1 1 calc R . .
C21A C 0.8933(2) 0.69214(17) 0.79632(19) 0.0805(10) Uani 1 1 d . . .
H21A H 0.8471 0.6595 0.7884 0.121 Uiso 1 1 calc R . .
H21B H 0.9550 0.6744 0.8107 0.121 Uiso 1 1 calc R . .
H21C H 0.8897 0.7154 0.7526 0.121 Uiso 1 1 calc R . .
C22A C 0.52041(15) 0.80672(10) 0.76798(12) 0.0365(5) Uani 1 1 d . . .
C23A C 0.49669(16) 0.76375(11) 0.81587(13) 0.0400(5) Uani 1 1 d . . .
C24A C 0.42116(17) 0.72440(12) 0.79459(15) 0.0486(6) Uani 1 1 d . . .
H24A H 0.4062 0.6954 0.8269 0.058 Uiso 1 1 calc R . .
C25A C 0.36813(18) 0.72780(13) 0.72641(16) 0.0550(7) Uani 1 1 d . . .
H25A H 0.3173 0.7010 0.7122 0.066 Uiso 1 1 calc R . .
C26A C 0.38951(18) 0.77031(13) 0.67917(15) 0.0536(7) Uani 1 1 d . . .
H26A H 0.3528 0.7731 0.6329 0.064 Uiso 1 1 calc R . .
C27A C 0.46540(17) 0.80906(11) 0.70001(13) 0.0438(6) Uani 1 1 d . . .
H27A H 0.4799 0.8377 0.6671 0.053 Uiso 1 1 calc R . .
O28A O 0.55110(12) 0.76331(8) 0.88286(9) 0.0525(5) Uani 1 1 d . . .
C28A C 0.5346(2) 0.71726(13) 0.93106(15) 0.0630(8) Uani 1 1 d . . .
H28A H 0.4756 0.7252 0.9448 0.094 Uiso 1 1 calc R . .
H28B H 0.5844 0.7178 0.9731 0.094 Uiso 1 1 calc R . .
H28C H 0.5325 0.6772 0.9083 0.094 Uiso 1 1 calc R . .
C29A C 0.58543(17) 0.89597(11) 0.84720(13) 0.0422(6) Uani 1 1 d . . .
H29A H 0.5248 0.9158 0.8303 0.051 Uiso 1 1 calc R A 1
H29B H 0.5821 0.8728 0.8905 0.051 Uiso 1 1 calc R A 1
C30A C 0.6596(3) 0.94510(16) 0.8654(2) 0.0343(17) Uani 0.578(9) 1 d PGU B 1
N31A N 0.7392(3) 0.92924(15) 0.9151(3) 0.0647(17) Uani 0.578(9) 1 d PGU B 1
C32A C 0.8127(3) 0.9708(2) 0.9321(3) 0.0740(19) Uani 0.578(9) 1 d PGU B 1
H32A H 0.8665 0.9601 0.9657 0.089 Uiso 0.578(9) 1 calc PR B 1
C33A C 0.8064(4) 1.0282(2) 0.8992(3) 0.076(2) Uani 0.578(9) 1 d PGU B 1
H33A H 0.8561 1.0563 0.9107 0.091 Uiso 0.578(9) 1 calc PR B 1
C34A C 0.7268(5) 1.04406(17) 0.8495(2) 0.077(2) Uani 0.578(9) 1 d PGU B 1
H34A H 0.7225 1.0829 0.8273 0.092 Uiso 0.578(9) 1 calc PR B 1
C35A C 0.6533(4) 1.00251(18) 0.83257(19) 0.0602(17) Uani 0.578(9) 1 d PGU B 1
H35A H 0.5995 1.0132 0.7989 0.072 Uiso 0.578(9) 1 calc PR B 1
C30C C 0.6464(5) 0.9464(2) 0.8623(4) 0.083(5) Uani 0.422(9) 1 d PGU B 2
N31C N 0.6083(4) 1.0035(3) 0.8397(3) 0.060(2) Uani 0.422(9) 1 d PGU B 2
C32C C 0.6640(6) 1.0560(2) 0.8497(3) 0.075(3) Uani 0.422(9) 1 d PGU B 2
H32C H 0.6382 1.0946 0.8344 0.090 Uiso 0.422(9) 1 calc PR B 2
C33C C 0.7577(5) 1.0514(3) 0.8822(4) 0.074(3) Uani 0.422(9) 1 d PGU B 2
H33C H 0.7953 1.0868 0.8889 0.089 Uiso 0.422(9) 1 calc PR B 2
C34C C 0.7958(4) 0.9943(4) 0.9048(4) 0.073(3) Uani 0.422(9) 1 d PGU B 2
H34C H 0.8591 0.9912 0.9267 0.088 Uiso 0.422(9) 1 calc PR B 2
C35C C 0.7402(5) 0.9418(3) 0.8948(5) 0.067(3) Uani 0.422(9) 1 d PGU B 2
H35C H 0.7659 0.9032 0.9100 0.080 Uiso 0.422(9) 1 calc PR B 2
Si1B Si 0.19290(4) 0.96843(3) 0.67808(3) 0.03516(16) Uani 1 1 d . . .
C2B C 0.22940(17) 1.04203(11) 0.64160(13) 0.0418(6) Uani 1 1 d . . .
C3B C 0.1798(2) 1.08855(12) 0.60088(14) 0.0520(7) Uani 1 1 d . . .
H3B H 0.1144 1.0859 0.5878 0.062 Uiso 1 1 calc R . .
C4B C 0.2250(3) 1.13879(14) 0.57926(17) 0.0667(9) Uani 1 1 d . . .
H4B H 0.1909 1.1704 0.5522 0.080 Uiso 1 1 calc R . .
C5B C 0.3214(3) 1.14177(15) 0.59810(19) 0.0755(10) Uani 1 1 d . . .
H5B H 0.3528 1.1756 0.5834 0.091 Uiso 1 1 calc R . .
C6B C 0.3713(2) 1.09623(16) 0.63769(19) 0.0715(9) Uani 1 1 d . . .
H6B H 0.4367 1.0989 0.6497 0.086 Uiso 1 1 calc R . .
C7B C 0.32669(19) 1.04606(13) 0.66035(15) 0.0533(7) Uani 1 1 d . . .
C8B C 0.37831(19) 0.99420(16) 0.70484(19) 0.0694(9) Uani 1 1 d . . .
H8B1 H 0.4221 1.0117 0.7456 0.083 Uiso 1 1 calc R . .
H8B2 H 0.4144 0.9709 0.6760 0.083 Uiso 1 1 calc R . .
C9B C 0.31139(16) 0.95046(12) 0.73199(14) 0.0474(6) Uani 1 1 d . . .
H9B1 H 0.3134 0.9574 0.7828 0.057 Uiso 1 1 calc R . .
H9B2 H 0.3279 0.9074 0.7252 0.057 Uiso 1 1 calc R . .
C10B C 0.15063(17) 0.90911(11) 0.60687(12) 0.0406(5) Uani 1 1 d . . .
C11B C 0.0607(2) 0.93076(15) 0.55716(15) 0.0646(8) Uani 1 1 d . . .
H11D H 0.0403 0.8998 0.5207 0.097 Uiso 1 1 calc R . .
H11E H 0.0722 0.9693 0.5348 0.097 Uiso 1 1 calc R . .
H11F H 0.0126 0.9368 0.5845 0.097 Uiso 1 1 calc R . .
C12B C 0.2265(2) 0.90016(13) 0.56296(15) 0.0569(7) Uani 1 1 d . . .
H12D H 0.2840 0.8872 0.5942 0.085 Uiso 1 1 calc R . .
H12E H 0.2366 0.9387 0.5401 0.085 Uiso 1 1 calc R . .
H12F H 0.2066 0.8689 0.5269 0.085 Uiso 1 1 calc R . .
C13B C 0.1334(2) 0.84755(12) 0.64057(15) 0.0541(7) Uani 1 1 d . . .
H13D H 0.0881 0.8531 0.6704 0.081 Uiso 1 1 calc R . .
H13E H 0.1914 0.8325 0.6693 0.081 Uiso 1 1 calc R . .
H13F H 0.1098 0.8179 0.6033 0.081 Uiso 1 1 calc R . .
O14B O 0.10585(10) 0.97526(7) 0.71983(8) 0.0374(4) Uani 1 1 d . . .
C15B C 0.09484(15) 1.01005(10) 0.78038(12) 0.0359(5) Uani 1 1 d . . .
C16B C 0.17974(16) 1.04609(11) 0.80999(12) 0.0376(5) Uani 1 1 d . . .
C17B C 0.24878(18) 1.07418(12) 0.83599(14) 0.0462(6) Uani 1 1 d . . .
Si8B Si 0.35179(6) 1.11485(4) 0.88492(5) 0.0647(2) Uani 1 1 d . . .
C19B C 0.4305(3) 1.0563(2) 0.9371(3) 0.1208(17) Uani 1 1 d . . .
H19D H 0.3958 1.0317 0.9649 0.181 Uiso 1 1 calc R . .
H19E H 0.4815 1.0770 0.9688 0.181 Uiso 1 1 calc R . .
H19F H 0.4554 1.0298 0.9047 0.181 Uiso 1 1 calc R . .
C20B C 0.4087(3) 1.1574(2) 0.8219(2) 0.1116(15) Uani 1 1 d . . .
H20D H 0.4346 1.1282 0.7929 0.167 Uiso 1 1 calc R . .
H20E H 0.4582 1.1829 0.8484 0.167 Uiso 1 1 calc R . .
H20F H 0.3631 1.1832 0.7915 0.167 Uiso 1 1 calc R . .
C21B C 0.3120(3) 1.16922(17) 0.94677(19) 0.0970(13) Uani 1 1 d . . .
H21D H 0.2751 1.2016 0.9197 0.146 Uiso 1 1 calc R . .
H21E H 0.3657 1.1872 0.9783 0.146 Uiso 1 1 calc R . .
H21F H 0.2744 1.1473 0.9748 0.146 Uiso 1 1 calc R . .
C22B C 0.01155(16) 1.05391(11) 0.75832(13) 0.0401(5) Uani 1 1 d . . .
C23B C -0.01269(18) 1.09654(12) 0.80623(15) 0.0497(6) Uani 1 1 d . . .
C24B C -0.0856(2) 1.13750(13) 0.78439(19) 0.0625(8) Uani 1 1 d . . .
H24B H -0.1005 1.1665 0.8167 0.075 Uiso 1 1 calc R . .
C25B C -0.1361(2) 1.13563(14) 0.7156(2) 0.0673(9) Uani 1 1 d . . .
H25B H -0.1850 1.1638 0.7009 0.081 Uiso 1 1 calc R . .
C26B C -0.11566(19) 1.09295(13) 0.66830(18) 0.0627(8) Uani 1 1 d . . .
H26B H -0.1517 1.0909 0.6217 0.075 Uiso 1 1 calc R . .
C27B C -0.04133(17) 1.05271(12) 0.68972(15) 0.0472(6) Uani 1 1 d . . .
H27B H -0.0267 1.0241 0.6569 0.057 Uiso 1 1 calc R . .
O28B O 0.03939(15) 1.09488(9) 0.87425(11) 0.0654(6) Uani 1 1 d . . .
C28B C 0.0283(3) 1.14241(16) 0.92228(19) 0.0821(10) Uani 1 1 d . . .
H28D H 0.0312 1.1821 0.8995 0.123 Uiso 1 1 calc R . .
H28E H 0.0777 1.1398 0.9645 0.123 Uiso 1 1 calc R . .
H28F H -0.0316 1.1380 0.9358 0.123 Uiso 1 1 calc R . .
C29B C 0.07430(17) 0.96269(11) 0.83605(13) 0.0434(6) Uani 1 1 d . . .
H29C H 0.0624 0.9850 0.8777 0.052 Uiso 1 1 calc R . .
H29D H 0.0176 0.9397 0.8153 0.052 Uiso 1 1 calc R . .
C30B C 0.15258(18) 0.91790(12) 0.85990(13) 0.0461(6) Uani 1 1 d . . .
N31B N 0.14936(18) 0.86527(11) 0.82334(13) 0.0619(6) Uani 1 1 d . . .
C32B C 0.2215(3) 0.82637(16) 0.84235(19) 0.0836(11) Uani 1 1 d . . .
H32B H 0.2205 0.7892 0.8170 0.100 Uiso 1 1 calc R . .
C33B C 0.2960(3) 0.8376(2) 0.8961(2) 0.0946(13) Uani 1 1 d . . .
H33B H 0.3451 0.8090 0.9069 0.114 Uiso 1 1 calc R . .
C34B C 0.2983(3) 0.8906(2) 0.9339(2) 0.0901(12) Uani 1 1 d . . .
H34B H 0.3488 0.8993 0.9715 0.108 Uiso 1 1 calc R . .
C35B C 0.2246(2) 0.93182(15) 0.91601(16) 0.0656(8) Uani 1 1 d . . .
H35B H 0.2239 0.9686 0.9418 0.079 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
O14A Si1A C2A 117.12(10) . . ?
O14A Si1A C9A 117.72(10) . . ?
C2A Si1A C9A 94.18(11) . . ?
O14A Si1A C10A 103.86(10) . . ?
C2A Si1A C10A 110.81(12) . . ?
C9A Si1A C10A 113.40(12) . . ?
C3A C2A C7A 118.4(2) . . ?
C3A C2A Si1A 132.9(2) . . ?
C7A C2A Si1A 108.46(18) . . ?
C4A C3A C2A 120.9(3) . . ?
C5A C4A C3A 120.0(3) . . ?
C6A C5A C4A 120.3(3) . . ?
C5A C6A C7A 120.2(3) . . ?
C6A C7A C2A 120.1(3) . . ?
C6A C7A C8A 122.6(2) . . ?
C2A C7A C8A 117.3(2) . . ?
C7A C8A C9A 111.4(2) . . ?
C8A C9A Si1A 105.10(17) . . ?
C11A C10A C13A 110.1(3) . . ?
C11A C10A C12A 108.6(2) . . ?
C13A C10A C12A 108.9(2) . . ?
C11A C10A Si1A 110.87(19) . . ?
C13A C10A Si1A 109.90(18) . . ?
C12A C10A Si1A 108.5(2) . . ?
C15A O14A Si1A 133.51(14) . . ?
O14A C15A C16A 110.51(18) . . ?
O14A C15A C22A 108.50(18) . . ?
C16A C15A C22A 109.95(18) . . ?
O14A C15A C29A 106.48(18) . . ?
C16A C15A C29A 111.8(2) . . ?
C22A C15A C29A 109.50(18) . . ?
C17A C16A C15A 179.2(3) . . ?
C16A C17A Si8A 177.6(2) . . ?
C17A Si8A C20A 108.29(15) . . ?
C17A Si8A C21A 108.66(14) . . ?
C20A Si8A C21A 110.66(17) . . ?
C17A Si8A C19A 107.69(14) . . ?
C20A Si8A C19A 110.31(18) . . ?
C21A Si8A C19A 111.12(18) . . ?
C27A C22A C23A 117.8(2) . . ?
C27A C22A C15A 120.4(2) . . ?
C23A C22A C15A 121.9(2) . . ?
O28A C23A C24A 123.2(2) . . ?
O28A C23A C22A 116.4(2) . . ?
C24A C23A C22A 120.4(2) . . ?
C25A C24A C23A 120.3(2) . . ?
C26A C25A C24A 120.0(2) . . ?
C25A C26A C27A 119.7(3) . . ?
C22A C27A C26A 121.8(2) . . ?
C23A O28A C28A 118.3(2) . . ?
C30C C29A C30A 6.3(4) . . ?
C30C C29A C15A 116.3(4) . . ?
C30A C29A C15A 112.9(2) . . ?
N31A C30A C35A 120.0 . . ?
N31A C30A C29A 116.5(3) . . ?
C35A C30A C29A 123.4(3) . . ?
C30A N31A C32A 120.0 . . ?
N31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
N31C C30C C35C 120.0 . . ?
N31C C30C C29A 115.6(4) . . ?
C35C C30C C29A 124.4(4) . . ?
C30C N31C C32C 120.0 . . ?
C33C C32C N31C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C34C C35C C30C 120.0 . . ?
O14B Si1B C2B 114.59(9) . . ?
O14B Si1B C9B 118.32(10) . . ?
C2B Si1B C9B 94.61(12) . . ?
O14B Si1B C10B 103.98(9) . . ?
C2B Si1B C10B 112.93(11) . . ?
C9B Si1B C10B 112.77(11) . . ?
C3B C2B C7B 119.2(2) . . ?
C3B C2B Si1B 132.6(2) . . ?
C7B C2B Si1B 108.23(19) . . ?
C4B C3B C2B 120.9(3) . . ?
C3B C4B C5B 119.0(3) . . ?
C6B C5B C4B 120.8(3) . . ?
C5B C6B C7B 120.7(3) . . ?
C6B C7B C2B 119.4(3) . . ?
C6B C7B C8B 123.1(3) . . ?
C2B C7B C8B 117.5(2) . . ?
C7B C8B C9B 111.8(2) . . ?
C8B C9B Si1B 105.66(18) . . ?
C13B C10B C11B 109.6(2) . . ?
C13B C10B C12B 108.8(2) . . ?
C11B C10B C12B 108.9(2) . . ?
C13B C10B Si1B 110.41(17) . . ?
C11B C10B Si1B 110.69(17) . . ?
C12B C10B Si1B 108.41(17) . . ?
C15B O14B Si1B 132.41(14) . . ?
O14B C15B C16B 111.47(17) . . ?
O14B C15B C22B 108.75(18) . . ?
C16B C15B C22B 109.61(19) . . ?
O14B C15B C29B 106.28(18) . . ?
C16B C15B C29B 110.61(19) . . ?
C22B C15B C29B 110.06(18) . . ?
C17B C16B C15B 177.8(3) . . ?
C16B C17B Si8B 173.9(2) . . ?
C17B Si8B C20B 109.92(16) . . ?
C17B Si8B C21B 107.47(16) . . ?
C20B Si8B C21B 110.2(2) . . ?
C17B Si8B C19B 107.51(16) . . ?
C20B Si8B C19B 112.2(2) . . ?
C21B Si8B C19B 109.4(2) . . ?
C27B C22B C23B 117.9(2) . . ?
C27B C22B C15B 120.5(2) . . ?
C23B C22B C15B 121.5(2) . . ?
O28B C23B C24B 123.3(3) . . ?
O28B C23B C22B 116.1(2) . . ?
C24B C23B C22B 120.6(3) . . ?
C25B C24B C23B 120.0(3) . . ?
C26B C25B C24B 120.5(3) . . ?
C25B C26B C27B 119.5(3) . . ?
C22B C27B C26B 121.4(3) . . ?
C23B O28B C28B 119.0(2) . . ?
C30B C29B C15B 113.14(19) . . ?
N31B C30B C35B 122.4(3) . . ?
N31B C30B C29B 116.8(2) . . ?
C35B C30B C29B 120.7(2) . . ?
C30B N31B C32B 117.0(3) . . ?
N31B C32B C33B 123.9(3) . . ?
C34B C33B C32B 119.0(3) . . ?
C33B C34B C35B 118.8(4) . . ?
C30B C35B C34B 118.9(3) . . ?
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
Si1A O14A 1.6471(15) . ?
Si1A C2A 1.861(3) . ?
Si1A C9A 1.868(3) . ?
Si1A C10A 1.881(3) . ?
C2A C3A 1.397(4) . ?
C2A C7A 1.400(3) . ?
C3A C4A 1.382(4) . ?
C4A C5A 1.378(4) . ?
C5A C6A 1.375(4) . ?
C6A C7A 1.394(4) . ?
C7A C8A 1.510(4) . ?
C8A C9A 1.543(4) . ?
C10A C11A 1.529(4) . ?
C10A C13A 1.538(4) . ?
C10A C12A 1.539(4) . ?
O14A C15A 1.431(3) . ?
C15A C16A 1.481(3) . ?
C15A C22A 1.540(3) . ?
C15A C29A 1.550(3) . ?
C16A C17A 1.196(3) . ?
C17A Si8A 1.838(3) . ?
Si8A C20A 1.852(3) . ?
Si8A C21A 1.854(3) . ?
Si8A C19A 1.858(3) . ?
C22A C27A 1.385(3) . ?
C22A C23A 1.401(3) . ?
C23A O28A 1.365(3) . ?
C23A C24A 1.391(3) . ?
C24A C25A 1.378(4) . ?
C25A C26A 1.373(4) . ?
C26A C27A 1.386(4) . ?
O28A C28A 1.415(3) . ?
C29A C30C 1.405(5) . ?
C29A C30A 1.511(4) . ?
C30A N31A 1.3900 . ?
C30A C35A 1.3900 . ?
N31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C30C N31C 1.3900 . ?
C30C C35C 1.3900 . ?
N31C C32C 1.3900 . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C34C C35C 1.3900 . ?
Si1B O14B 1.6465(15) . ?
Si1B C2B 1.865(2) . ?
Si1B C9B 1.870(2) . ?
Si1B C10B 1.886(2) . ?
C2B C3B 1.387(4) . ?
C2B C7B 1.399(4) . ?
C3B C4B 1.383(4) . ?
C4B C5B 1.386(5) . ?
C5B C6B 1.363(5) . ?
C6B C7B 1.385(4) . ?
C7B C8B 1.517(4) . ?
C8B C9B 1.531(4) . ?
C10B C13B 1.527(4) . ?
C10B C11B 1.533(4) . ?
C10B C12B 1.538(3) . ?
O14B C15B 1.421(3) . ?
C15B C16B 1.480(3) . ?
C15B C22B 1.537(3) . ?
C15B C29B 1.555(3) . ?
C16B C17B 1.198(3) . ?
C17B Si8B 1.831(3) . ?
Si8B C20B 1.849(4) . ?
Si8B C21B 1.850(4) . ?
Si8B C19B 1.862(4) . ?
C22B C27B 1.382(3) . ?
C22B C23B 1.400(3) . ?
C23B O28B 1.369(3) . ?
C23B C24B 1.387(4) . ?
C24B C25B 1.372(4) . ?
C25B C26B 1.372(4) . ?
C26B C27B 1.390(4) . ?
O28B C28B 1.414(3) . ?
C29B C30B 1.501(3) . ?
C30B N31B 1.335(3) . ?
C30B C35B 1.376(4) . ?
N31B C32B 1.343(4) . ?
C32B C33B 1.359(6) . ?
C33B C34B 1.356(6) . ?
C34B C35B 1.390(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14A Si1A C2A C3A 48.9(3) . . . . ?
C9A Si1A C2A C3A 173.0(3) . . . . ?
C10A Si1A C2A C3A -70.0(3) . . . . ?
O14A Si1A C2A C7A -136.54(17) . . . . ?
C9A Si1A C2A C7A -12.38(19) . . . . ?
C10A Si1A C2A C7A 104.61(19) . . . . ?
C7A C2A C3A C4A -0.1(4) . . . . ?
Si1A C2A C3A C4A 174.1(2) . . . . ?
C2A C3A C4A C5A 0.0(5) . . . . ?
C3A C4A C5A C6A 0.3(5) . . . . ?
C4A C5A C6A C7A -0.5(5) . . . . ?
C5A C6A C7A C2A 0.4(4) . . . . ?
C5A C6A C7A C8A -178.3(3) . . . . ?
C3A C2A C7A C6A -0.1(4) . . . . ?
Si1A C2A C7A C6A -175.6(2) . . . . ?
C3A C2A C7A C8A 178.7(2) . . . . ?
Si1A C2A C7A C8A 3.2(3) . . . . ?
C6A C7A C8A C9A -170.7(3) . . . . ?
C2A C7A C8A C9A 10.6(4) . . . . ?
C7A C8A C9A Si1A -18.3(3) . . . . ?
O14A Si1A C9A C8A 141.05(17) . . . . ?
C2A Si1A C9A C8A 17.3(2) . . . . ?
C10A Si1A C9A C8A -97.5(2) . . . . ?
O14A Si1A C10A C11A 59.8(2) . . . . ?
C2A Si1A C10A C11A -173.64(18) . . . . ?
C9A Si1A C10A C11A -69.2(2) . . . . ?
O14A Si1A C10A C13A -62.1(2) . . . . ?
C2A Si1A C10A C13A 64.4(2) . . . . ?
C9A Si1A C10A C13A 168.9(2) . . . . ?
O14A Si1A C10A C12A 178.95(19) . . . . ?
C2A Si1A C10A C12A -54.5(2) . . . . ?
C9A Si1A C10A C12A 50.0(2) . . . . ?
C2A Si1A O14A C15A 56.2(2) . . . . ?
C9A Si1A O14A C15A -55.0(2) . . . . ?
C10A Si1A O14A C15A 178.8(2) . . . . ?
Si1A O14A C15A C16A 3.0(3) . . . . ?
Si1A O14A C15A C22A -117.59(19) . . . . ?
Si1A O14A C15A C29A 124.64(19) . . . . ?
O14A C15A C22A C27A -2.2(3) . . . . ?
C16A C15A C22A C27A -123.2(2) . . . . ?
C29A C15A C22A C27A 113.6(2) . . . . ?
O14A C15A C22A C23A 178.19(19) . . . . ?
C16A C15A C22A C23A 57.2(3) . . . . ?
C29A C15A C22A C23A -66.0(3) . . . . ?
C27A C22A C23A O28A -178.8(2) . . . . ?
C15A C22A C23A O28A 0.8(3) . . . . ?
C27A C22A C23A C24A 1.1(3) . . . . ?
C15A C22A C23A C24A -179.3(2) . . . . ?
O28A C23A C24A C25A 179.0(2) . . . . ?
C22A C23A C24A C25A -0.8(4) . . . . ?
C23A C24A C25A C26A -0.2(4) . . . . ?
C24A C25A C26A C27A 1.0(4) . . . . ?
C23A C22A C27A C26A -0.3(4) . . . . ?
C15A C22A C27A C26A -179.9(2) . . . . ?
C25A C26A C27A C22A -0.7(4) . . . . ?
C24A C23A O28A C28A 5.4(4) . . . . ?
C22A C23A O28A C28A -174.7(2) . . . . ?
O14A C15A C29A C30C -50.8(4) . . . . ?
C16A C15A C29A C30C 70.0(4) . . . . ?
C22A C15A C29A C30C -167.9(4) . . . . ?
O14A C15A C29A C30A -56.6(3) . . . . ?
C16A C15A C29A C30A 64.2(3) . . . . ?
C22A C15A C29A C30A -173.7(2) . . . . ?
C30C C29A C30A N31A 152(4) . . . . ?
C15A C29A C30A N31A -83.9(3) . . . . ?
C30C C29A C30A C35A -31(4) . . . . ?
C15A C29A C30A C35A 92.7(3) . . . . ?
C35A C30A N31A C32A 0.0 . . . . ?
C29A C30A N31A C32A 176.7(3) . . . . ?
C30A N31A C32A C33A 0.0 . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
N31A C30A C35A C34A 0.0 . . . . ?
C29A C30A C35A C34A -176.5(4) . . . . ?
C30A C29A C30C N31C 168(4) . . . . ?
C15A C29A C30C N31C 109.6(5) . . . . ?
C30A C29A C30C C35C -10(4) . . . . ?
C15A C29A C30C C35C -67.8(5) . . . . ?
C35C C30C N31C C32C 0.0 . . . . ?
C29A C30C N31C C32C -177.6(6) . . . . ?
C30C N31C C32C C33C 0.0 . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C30C 0.0 . . . . ?
N31C C30C C35C C34C 0.0 . . . . ?
C29A C30C C35C C34C 177.3(7) . . . . ?
O14B Si1B C2B C3B -48.7(3) . . . . ?
C9B Si1B C2B C3B -172.7(3) . . . . ?
C10B Si1B C2B C3B 70.1(3) . . . . ?
O14B Si1B C2B C7B 133.07(17) . . . . ?
C9B Si1B C2B C7B 9.0(2) . . . . ?
C10B Si1B C2B C7B -108.12(19) . . . . ?
C7B C2B C3B C4B -0.5(4) . . . . ?
Si1B C2B C3B C4B -178.7(2) . . . . ?
C2B C3B C4B C5B 0.8(4) . . . . ?
C3B C4B C5B C6B -0.4(5) . . . . ?
C4B C5B C6B C7B -0.4(5) . . . . ?
C5B C6B C7B C2B 0.7(5) . . . . ?
C5B C6B C7B C8B -179.6(3) . . . . ?
C3B C2B C7B C6B -0.2(4) . . . . ?
Si1B C2B C7B C6B 178.3(2) . . . . ?
C3B C2B C7B C8B -179.9(3) . . . . ?
Si1B C2B C7B C8B -1.4(3) . . . . ?
C6B C7B C8B C9B 171.0(3) . . . . ?
C2B C7B C8B C9B -9.3(4) . . . . ?
C7B C8B C9B Si1B 14.8(3) . . . . ?
O14B Si1B C9B C8B -134.71(19) . . . . ?
C2B Si1B C9B C8B -13.5(2) . . . . ?
C10B Si1B C9B C8B 103.7(2) . . . . ?
O14B Si1B C10B C13B -62.26(18) . . . . ?
C2B Si1B C10B C13B 172.94(17) . . . . ?
C9B Si1B C10B C13B 67.1(2) . . . . ?
O14B Si1B C10B C11B 59.3(2) . . . . ?
C2B Si1B C10B C11B -65.5(2) . . . . ?
C9B Si1B C10B C11B -171.34(19) . . . . ?
O14B Si1B C10B C12B 178.67(17) . . . . ?
C2B Si1B C10B C12B 53.9(2) . . . . ?
C9B Si1B C10B C12B -51.9(2) . . . . ?
C2B Si1B O14B C15B -59.6(2) . . . . ?
C9B Si1B O14B C15B 50.7(2) . . . . ?
C10B Si1B O14B C15B 176.63(19) . . . . ?
Si1B O14B C15B C16B -0.3(3) . . . . ?
Si1B O14B C15B C22B 120.63(19) . . . . ?
Si1B O14B C15B C29B -120.92(19) . . . . ?
O14B C15B C22B C27B 3.0(3) . . . . ?
C16B C15B C22B C27B 125.1(2) . . . . ?
C29B C15B C22B C27B -113.0(2) . . . . ?
O14B C15B C22B C23B -176.3(2) . . . . ?
C16B C15B C22B C23B -54.2(3) . . . . ?
C29B C15B C22B C23B 67.7(3) . . . . ?
C27B C22B C23B O28B 177.9(2) . . . . ?
C15B C22B C23B O28B -2.8(3) . . . . ?
C27B C22B C23B C24B -2.1(4) . . . . ?
C15B C22B C23B C24B 177.2(2) . . . . ?
O28B C23B C24B C25B -178.6(3) . . . . ?
C22B C23B C24B C25B 1.4(4) . . . . ?
C23B C24B C25B C26B 0.8(4) . . . . ?
C24B C25B C26B C27B -2.1(4) . . . . ?
C23B C22B C27B C26B 0.8(4) . . . . ?
C15B C22B C27B C26B -178.6(2) . . . . ?
C25B C26B C27B C22B 1.3(4) . . . . ?
C24B C23B O28B C28B -9.6(4) . . . . ?
C22B C23B O28B C28B 170.4(3) . . . . ?
O14B C15B C29B C30B 62.1(3) . . . . ?
C16B C15B C29B C30B -59.1(3) . . . . ?
C22B C15B C29B C30B 179.7(2) . . . . ?
C15B C29B C30B N31B -91.3(3) . . . . ?
C15B C29B C30B C35B 87.5(3) . . . . ?
C35B C30B N31B C32B -1.8(4) . . . . ?
C29B C30B N31B C32B 176.9(2) . . . . ?
C30B N31B C32B C33B 0.3(5) . . . . ?
N31B C32B C33B C34B 0.8(6) . . . . ?
C32B C33B C34B C35B -0.4(6) . . . . ?
N31B C30B C35B C34B 2.2(4) . . . . ?
C29B C30B C35B C34B -176.5(3) . . . . ?
C33B C34B C35B C30B -1.0(5) . . . . ?
