#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/39/4023943.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_4023943
loop_
_publ_author_name
'Martin Juhl'
'Rune Monrad'
'Inger Søtofte'
'David Tanner'
_publ_section_title
;
 Toward the Synthesis of Norzoanthamine: Complete Fragment Assembly
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4644
_journal_page_last               4654
_journal_paper_doi               10.1021/jo070165r
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C34 H56 O7 Si'
_chemical_formula_weight         604.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0227(8)
_cell_length_b                   9.1344(6)
_cell_length_c                   14.7121(9)
_cell_measurement_reflns_used    20989
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.39
_cell_volume                     1744.90(19)
_computing_cell_refinement       'SAINT (Bruker AXS,1998)'
_computing_data_collection       'SMART (Bruker AXS,1998)'
_computing_data_reduction        'SAINT (Bruker AXS,1998)'
_computing_molecular_graphics    'SHELXTL,ver.6.12 (Sheldrick,2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL,ver.6.12 (Sheldrick,2001)'
_computing_structure_solution    'SHELXTL,ver.6.12 (Sheldrick,2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20989
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          2.445
_refine_ls_shift/su_mean         0.080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1186P)²+1.3151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                3678
_reflns_number_total             4464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070165rsi20070209_105621.cif
_cod_data_source_block           mju83c
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4023943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3019(5) 0.7050(7) -0.0524(5) 0.0546(19) Uani 1 1 d . . .
C2 C 1.4182(6) 0.7056(12) -0.0540(7) 0.092(3) Uani 1 1 d . . .
H2A H 1.4367 0.6988 -0.1171 0.138 Uiso 1 1 calc R . .
H2B H 1.4471 0.6218 -0.0192 0.138 Uiso 1 1 calc R . .
H2C H 1.4459 0.7966 -0.0266 0.138 Uiso 1 1 calc R . .
C3 C 1.2378(6) 0.7131(7) -0.1266(4) 0.055(2) Uani 1 1 d . . .
H3 H 1.2666 0.7178 -0.1839 0.066 Uiso 1 1 calc R . .
C4 C 1.1234(5) 0.7152(6) -0.1260(3) 0.0386(13) Uani 1 1 d . . .
O1 O 1.0786(4) 0.8156(4) -0.1934(2) 0.0478(12) Uani 1 1 d . . .
C5 C 1.0740(8) 0.7599(7) -0.2831(4) 0.066(2) Uani 1 1 d . . .
H51 H 1.0574 0.8408 -0.3265 0.079 Uiso 1 1 calc R . .
H52 H 1.1425 0.7210 -0.2954 0.079 Uiso 1 1 calc R . .
O2 O 1.0006(5) 0.6491(5) -0.2981(3) 0.0635(15) Uani 1 1 d . . .
C6 C 0.8987(8) 0.7027(10) -0.3021(4) 0.080(3) Uani 1 1 d . . .
H61 H 0.8830 0.7368 -0.2415 0.119 Uiso 1 1 calc R . .
H62 H 0.8508 0.6242 -0.3220 0.119 Uiso 1 1 calc R . .
H63 H 0.8914 0.7842 -0.3454 0.119 Uiso 1 1 calc R . .
C7 C 1.0880(4) 0.7645(5) -0.0335(3) 0.0245(10) Uani 1 1 d . . .
H7 H 1.1023 0.8714 -0.0253 0.029 Uiso 1 1 calc R . .
C8 C 1.1480(3) 0.6791(5) 0.0435(3) 0.0195(8) Uani 1 1 d . . .
H8 H 1.1351 0.5728 0.0311 0.023 Uiso 1 1 calc R . .
C9 C 1.2658(4) 0.7032(7) 0.0427(4) 0.0362(11) Uani 1 1 d . . .
C10 C 0.9737(3) 0.7381(5) -0.0303(3) 0.0229(9) Uani 1 1 d . . .
H101 H 0.9587 0.6361 -0.0498 0.027 Uiso 1 1 calc R . .
H102 H 0.9366 0.8035 -0.0754 0.027 Uiso 1 1 calc R . .
C11 C 0.9298(3) 0.7619(5) 0.0620(3) 0.0174(8) Uani 1 1 d . . .
H11 H 0.9280 0.8688 0.0766 0.021 Uiso 1 1 calc R . .
C12 C 0.9926(3) 0.6784(5) 0.1385(3) 0.0172(8) Uani 1 1 d . . .
H12 H 0.9835 0.5716 0.1251 0.021 Uiso 1 1 calc R . .
C13 C 1.1097(3) 0.7115(5) 0.1380(3) 0.0175(8) Uani 1 1 d . . .
C14 C 1.1334(3) 0.8705(5) 0.1676(3) 0.0206(9) Uani 1 1 d . . .
H141 H 1.0885 0.8988 0.2152 0.031 Uiso 1 1 calc R . .
H142 H 1.1211 0.9358 0.1151 0.031 Uiso 1 1 calc R . .
H143 H 1.2055 0.8781 0.1915 0.031 Uiso 1 1 calc R . .
C15 C 1.1631(4) 0.6037(5) 0.2065(3) 0.0236(9) Uani 1 1 d . . .
H15 H 1.2172 0.5407 0.1914 0.028 Uiso 1 1 calc R . .
C16 C 1.1224(4) 0.6061(5) 0.2999(3) 0.0282(11) Uani 1 1 d . . .
O3 O 1.1768(4) 0.5604(5) 0.3650(3) 0.0525(12) Uani 1 1 d . . .
C17 C 1.0182(4) 0.6640(5) 0.3088(3) 0.0294(11) Uani 1 1 d . . .
C18 C 0.9573(3) 0.7038(6) 0.2349(3) 0.0244(9) Uani 1 1 d . . .
O4 O 0.8270(2) 0.7020(4) 0.0563(2) 0.0299(7) Uani 1 1 d . . .
C19 C 0.7460(4) 0.7990(6) 0.0305(4) 0.0304(11) Uani 1 1 d . . .
H191 H 0.6806 0.7561 0.0483 0.036 Uiso 1 1 calc R . .
H192 H 0.7574 0.8918 0.0646 0.036 Uiso 1 1 calc R . .
O5 O 0.7360(3) 0.8303(4) -0.0634(3) 0.0347(9) Uani 1 1 d . . .
C20 C 0.7019(5) 0.7095(9) -0.1159(6) 0.067(2) Uani 1 1 d . . .
H201 H 0.7589 0.6404 -0.1201 0.101 Uiso 1 1 calc R . .
H202 H 0.6775 0.7423 -0.1772 0.101 Uiso 1 1 calc R . .
H203 H 0.6455 0.6611 -0.0872 0.101 Uiso 1 1 calc R . .
C21 C 0.8519(4) 0.7659(7) 0.2472(4) 0.0403(14) Uani 1 1 d . . .
H211 H 0.8325 0.8340 0.1963 0.048 Uiso 1 1 calc R . .
H212 H 0.8545 0.8227 0.3046 0.048 Uiso 1 1 calc R . .
C22 C 0.7697(4) 0.6479(8) 0.2499(5) 0.0519(18) Uani 1 1 d . . .
H221 H 0.7710 0.5838 0.1957 0.062 Uiso 1 1 calc R . .
H222 H 0.7831 0.5868 0.3051 0.062 Uiso 1 1 calc R . .
O6 O 0.6713(3) 0.7170(7) 0.2510(3) 0.0724(19) Uani 1 1 d . . .
Si1 Si 0.58794(9) 0.6953(2) 0.32820(8) 0.0308(4) Uani 1 1 d . . .
C23 C 0.5333(6) 0.5074(13) 0.3246(10) 0.129(6) Uani 1 1 d . . .
H23 H 0.4825 0.5023 0.3721 0.155 Uiso 1 1 calc R . .
C24 C 0.6134(10) 0.3874(10) 0.3465(10) 0.134(6) Uani 1 1 d . . .
H241 H 0.5793 0.2917 0.3447 0.201 Uiso 1 1 calc R . .
H242 H 0.6472 0.4040 0.4075 0.201 Uiso 1 1 calc R . .
H243 H 0.6649 0.3897 0.3014 0.201 Uiso 1 1 calc R . .
C25 C 0.4762(10) 0.472(3) 0.2347(18) 0.33(2) Uani 1 1 d . . .
H251 H 0.5012 0.3789 0.2119 0.491 Uiso 1 1 calc R . .
H252 H 0.4877 0.5500 0.1909 0.491 Uiso 1 1 calc R . .
H253 H 0.4024 0.4642 0.2428 0.491 Uiso 1 1 calc R . .
C26 C 0.4865(8) 0.834(2) 0.2978(8) 0.165(8) Uani 1 1 d . . .
H26 H 0.4552 0.7697 0.2481 0.198 Uiso 1 1 calc R . .
C27 C 0.3918(5) 0.8211(12) 0.3493(6) 0.085(3) Uani 1 1 d . . .
H271 H 0.3456 0.9035 0.3336 0.127 Uiso 1 1 calc R . .
H272 H 0.4115 0.8222 0.4149 0.127 Uiso 1 1 calc R . .
H273 H 0.3564 0.7290 0.3330 0.127 Uiso 1 1 calc R . .
C28 C 0.5025(10) 0.9437(13) 0.2359(11) 0.119(5) Uani 1 1 d . . .
H281 H 0.4359 0.9825 0.2112 0.179 Uiso 1 1 calc R . .
H282 H 0.5399 0.9039 0.1861 0.179 Uiso 1 1 calc R . .
H283 H 0.5429 1.0224 0.2664 0.179 Uiso 1 1 calc R . .
C29 C 0.6545(5) 0.7275(10) 0.4427(4) 0.061(2) Uani 1 1 d . . .
H29 H 0.7150 0.6599 0.4478 0.074 Uiso 1 1 calc R . .
C30 C 0.5919(10) 0.6915(13) 0.5206(5) 0.116(4) Uani 1 1 d . . .
H301 H 0.6299 0.6221 0.5614 0.174 Uiso 1 1 calc R . .
H302 H 0.5264 0.6475 0.4974 0.174 Uiso 1 1 calc R . .
H303 H 0.5783 0.7812 0.5542 0.174 Uiso 1 1 calc R . .
C31 C 0.6957(9) 0.8757(18) 0.4586(11) 0.178(9) Uani 1 1 d . . .
H311 H 0.6400 0.9415 0.4735 0.268 Uiso 1 1 calc R . .
H312 H 0.7257 0.9107 0.4035 0.268 Uiso 1 1 calc R . .
H313 H 0.7489 0.8737 0.5094 0.268 Uiso 1 1 calc R . .
C32 C 0.9870(5) 0.6804(7) 0.4066(3) 0.0442(14) Uani 1 1 d . . .
H321 H 1.0212 0.6029 0.4449 0.053 Uiso 1 1 calc R . .
H322 H 0.9117 0.6661 0.4069 0.053 Uiso 1 1 calc R . .
C33 C 1.0158(6) 0.8312(7) 0.4486(4) 0.0526(19) Uani 1 1 d . . .
H331 H 0.9839 0.9086 0.4087 0.063 Uiso 1 1 calc R . .
H332 H 0.9864 0.8390 0.5085 0.063 Uiso 1 1 calc R . .
C34 C 1.1305(7) 0.8583(9) 0.4615(4) 0.067(2) Uani 1 1 d . . .
H341 H 1.1590 0.8582 0.4010 0.081 Uiso 1 1 calc R . .
H342 H 1.1425 0.9566 0.4885 0.081 Uiso 1 1 calc R . .
O7 O 1.1845(5) 0.7534(8) 0.5179(3) 0.094(2) Uani 1 1 d . . .
H70 H 1.1938 0.6773 0.4875 0.113 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 0.0033 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0000 '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
C3 C1 C9 122.9(5) . . ?
C3 C1 C2 123.7(6) . . ?
C9 C1 C2 113.3(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 124.3(4) . . ?
C1 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
O1 C4 C3 110.9(4) . . ?
O1 C4 C7 106.8(4) . . ?
C3 C4 C7 112.1(5) . . ?
C5 O1 C4 113.5(4) . . ?
O2 C5 O1 112.8(5) . . ?
O2 C5 H51 109.0 . . ?
O1 C5 H51 109.0 . . ?
O2 C5 H52 109.0 . . ?
O1 C5 H52 109.0 . . ?
H51 C5 H52 107.8 . . ?
C5 O2 C6 112.6(6) . . ?
O2 C6 H61 109.5 . . ?
O2 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
O2 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C10 C7 C4 110.1(4) . . ?
C10 C7 C8 110.0(3) . . ?
C4 C7 C8 109.5(4) . . ?
C10 C7 H7 109.1 . . ?
C4 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
C7 C8 C13 112.6(3) . . ?
C7 C8 C9 111.7(4) . . ?
C13 C8 C9 111.7(4) . . ?
C7 C8 H8 106.8 . . ?
C13 C8 H8 106.8 . . ?
C9 C8 H8 106.8 . . ?
C1 C9 C8 112.8(5) . . ?
C7 C10 C11 116.1(3) . . ?
C7 C10 H101 108.2 . . ?
C11 C10 H101 108.3 . . ?
C7 C10 H102 108.3 . . ?
C11 C10 H102 108.3 . . ?
H101 C10 H102 107.4 . . ?
O4 C11 C10 107.6(3) . . ?
O4 C11 C12 107.0(3) . . ?
C10 C11 C12 111.4(3) . . ?
O4 C11 H11 110.3 . . ?
C10 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
C18 C12 C11 114.7(3) . . ?
C18 C12 C13 109.7(3) . . ?
C11 C12 C13 111.4(3) . . ?
C18 C12 H12 106.9 . . ?
C11 C12 H12 106.9 . . ?
C13 C12 H12 106.9 . . ?
C15 C13 C14 110.3(3) . . ?
C15 C13 C8 107.9(3) . . ?
C14 C13 C8 111.4(3) . . ?
C15 C13 C12 105.4(3) . . ?
C14 C13 C12 110.9(3) . . ?
C8 C13 C12 110.7(3) . . ?
C13 C14 H141 109.5 . . ?
C13 C14 H142 109.5 . . ?
H141 C14 H142 109.5 . . ?
C13 C14 H143 109.5 . . ?
H141 C14 H143 109.5 . . ?
H142 C14 H143 109.5 . . ?
C16 C15 C13 114.5(4) . . ?
C16 C15 H15 122.7 . . ?
C13 C15 H15 122.7 . . ?
O3 C16 C17 122.4(5) . . ?
O3 C16 C15 119.1(5) . . ?
C17 C16 C15 118.5(4) . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 C32 123.4(5) . . ?
C16 C17 C32 115.6(4) . . ?
C17 C18 C21 119.3(4) . . ?
C17 C18 C12 120.3(4) . . ?
C21 C18 C12 120.3(4) . . ?
C19 O4 C11 116.7(4) . . ?
O5 C19 O4 113.8(4) . . ?
O5 C19 H191 108.8 . . ?
O4 C19 H191 108.8 . . ?
O5 C19 H192 108.8 . . ?
O4 C19 H192 108.8 . . ?
H191 C19 H192 107.7 . . ?
C20 O5 C19 112.6(5) . . ?
O5 C20 H201 109.5 . . ?
O5 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
O5 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C18 C21 C22 112.7(5) . . ?
C18 C21 H211 109.0 . . ?
C22 C21 H211 109.0 . . ?
C18 C21 H212 109.1 . . ?
C22 C21 H212 109.1 . . ?
H211 C21 H212 107.8 . . ?
O6 C22 C21 108.7(6) . . ?
O6 C22 H221 109.9 . . ?
C21 C22 H221 110.0 . . ?
O6 C22 H222 110.0 . . ?
C21 C22 H222 109.9 . . ?
H221 C22 H222 108.3 . . ?
C22 O6 Si1 126.5(4) . . ?
O6 Si1 C29 108.7(3) . . ?
O6 Si1 C23 111.3(4) . . ?
C29 Si1 C23 108.9(6) . . ?
O6 Si1 C26 104.3(3) . . ?
C29 Si1 C26 112.5(6) . . ?
C23 Si1 C26 111.1(7) . . ?
C25 C23 C24 108.4(10) . . ?
C25 C23 Si1 112.8(16) . . ?
C24 C23 Si1 113.7(6) . . ?
C25 C23 H23 107.0 . . ?
C24 C23 H23 107.4 . . ?
Si1 C23 H23 107.3 . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.4 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.8 . . ?
C23 C25 H252 108.8 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.9 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C28 C26 C27 124.2(9) . . ?
C28 C26 Si1 120.8(7) . . ?
C27 C26 Si1 114.9(8) . . ?
C28 C26 H26 88.9 . . ?
C27 C26 H26 88.8 . . ?
Si1 C26 H26 89.2 . . ?
C26 C27 H271 110.1 . . ?
C26 C27 H272 110.8 . . ?
H271 C27 H272 109.5 . . ?
C26 C27 H273 107.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C26 C28 H281 108.7 . . ?
C26 C28 H282 108.4 . . ?
H281 C28 H282 109.5 . . ?
C26 C28 H283 111.3 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C31 C29 C30 107.2(8) . . ?
C31 C29 Si1 115.5(9) . . ?
C30 C29 Si1 114.7(6) . . ?
C31 C29 H29 106.2 . . ?
C30 C29 H29 106.3 . . ?
Si1 C29 H29 106.3 . . ?
C29 C30 H301 109.4 . . ?
C29 C30 H302 109.5 . . ?
H301 C30 H302 109.5 . . ?
C29 C30 H303 109.5 . . ?
H301 C30 H303 109.5 . . ?
H302 C30 H303 109.5 . . ?
C29 C31 H311 109.5 . . ?
C29 C31 H312 109.4 . . ?
H311 C31 H312 109.5 . . ?
C29 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
C17 C32 C33 113.0(5) . . ?
C17 C32 H321 109.0 . . ?
C33 C32 H321 108.9 . . ?
C17 C32 H322 109.0 . . ?
C33 C32 H322 109.0 . . ?
H321 C32 H322 107.8 . . ?
C34 C33 C32 113.7(6) . . ?
C34 C33 H331 108.8 . . ?
C32 C33 H331 108.8 . . ?
C34 C33 H332 108.8 . . ?
C32 C33 H332 108.8 . . ?
H331 C33 H332 107.7 . . ?
O7 C34 C33 113.8(7) . . ?
O7 C34 H341 108.8 . . ?
C33 C34 H341 108.8 . . ?
O7 C34 H342 108.8 . . ?
C33 C34 H342 108.8 . . ?
H341 C34 H342 107.7 . . ?
C34 O7 H70 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.324(10) . ?
C1 C9 1.510(8) . ?
C1 C2 1.517(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.490(9) . ?
C3 H3 0.9500 . ?
C4 O1 1.441(6) . ?
C4 C7 1.539(6) . ?
O1 C5 1.411(7) . ?
C5 O2 1.398(10) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
O2 C6 1.412(10) . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 C10 1.512(7) . ?
C7 C8 1.539(6) . ?
C7 H7 1.0000 . ?
C8 C13 1.541(5) . ?
C8 C9 1.550(6) . ?
C8 H8 1.0000 . ?
C10 C11 1.529(6) . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
C11 O4 1.442(5) . ?
C11 C12 1.542(5) . ?
C11 H11 1.0000 . ?
C12 C18 1.542(5) . ?
C12 C13 1.555(5) . ?
C12 H12 1.0000 . ?
C13 C15 1.537(6) . ?
C13 C14 1.542(6) . ?
C14 H141 0.9800 . ?
C14 H142 0.9800 . ?
C14 H143 0.9800 . ?
C15 C16 1.509(6) . ?
C15 H15 0.9500 . ?
C16 O3 1.221(6) . ?
C16 C17 1.473(7) . ?
C17 C18 1.345(7) . ?
C17 C32 1.531(6) . ?
C18 C21 1.509(7) . ?
O4 C19 1.408(6) . ?
C19 O5 1.407(7) . ?
C19 H191 0.9900 . ?
C19 H192 0.9900 . ?
O5 C20 1.400(7) . ?
C20 H201 0.9800 . ?
C20 H202 0.9800 . ?
C20 H203 0.9800 . ?
C21 C22 1.522(9) . ?
C21 H211 0.9900 . ?
C21 H212 0.9900 . ?
C22 O6 1.429(6) . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
O6 Si1 1.643(4) . ?
Si1 C29 1.858(6) . ?
Si1 C23 1.857(10) . ?
Si1 C26 1.861(9) . ?
C23 C25 1.50(2) . ?
C23 C24 1.530(19) . ?
C23 H23 1.0000 . ?
C24 H241 0.9800 . ?
C24 H242 0.9800 . ?
C24 H243 0.9800 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 C28 1.380(18) . ?
C26 C27 1.501(11) . ?
C26 H26 1.0000 . ?
C27 H271 0.9800 . ?
C27 H272 0.9800 . ?
C27 H273 0.9800 . ?
C28 H281 0.9800 . ?
C28 H282 0.9800 . ?
C28 H283 0.9800 . ?
C29 C31 1.468(15) . ?
C29 C30 1.494(11) . ?
C29 H29 1.0000 . ?
C30 H301 0.9800 . ?
C30 H302 0.9800 . ?
C30 H303 0.9800 . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 C33 1.544(9) . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 C34 1.512(12) . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 O7 1.418(9) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
O7 H70 0.8400 . ?
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
C9 C1 C3 C4 -2.6(11) . . . . ?
C2 C1 C3 C4 -178.9(7) . . . . ?
C1 C3 C4 O1 140.8(6) . . . . ?
C1 C3 C4 C7 21.5(9) . . . . ?
C3 C4 O1 C5 77.7(7) . . . . ?
C7 C4 O1 C5 -159.8(6) . . . . ?
C4 O1 C5 O2 71.2(8) . . . . ?
O1 C5 O2 C6 72.0(7) . . . . ?
O1 C4 C7 C10 68.8(5) . . . . ?
C3 C4 C7 C10 -169.5(4) . . . . ?
O1 C4 C7 C8 -170.1(4) . . . . ?
C3 C4 C7 C8 -48.4(6) . . . . ?
C10 C7 C8 C13 -53.4(5) . . . . ?
C4 C7 C8 C13 -174.5(4) . . . . ?
C10 C7 C8 C9 -180.0(4) . . . . ?
C4 C7 C8 C9 58.9(5) . . . . ?
C3 C1 C9 C8 12.0(9) . . . . ?
C2 C1 C9 C8 -171.4(6) . . . . ?
C7 C8 C9 C1 -40.3(6) . . . . ?
C13 C8 C9 C1 -167.4(4) . . . . ?
C4 C7 C10 C11 171.9(4) . . . . ?
C8 C7 C10 C11 51.1(5) . . . . ?
C7 C10 C11 O4 -167.9(4) . . . . ?
C7 C10 C11 C12 -50.9(5) . . . . ?
O4 C11 C12 C18 -66.1(4) . . . . ?
C10 C11 C12 C18 176.5(4) . . . . ?
O4 C11 C12 C13 168.6(3) . . . . ?
C10 C11 C12 C13 51.2(4) . . . . ?
C7 C8 C13 C15 171.4(4) . . . . ?
C9 C8 C13 C15 -62.0(5) . . . . ?
C7 C8 C13 C14 -67.4(4) . . . . ?
C9 C8 C13 C14 59.2(5) . . . . ?
C7 C8 C13 C12 56.5(4) . . . . ?
C9 C8 C13 C12 -176.9(4) . . . . ?
C18 C12 C13 C15 60.6(4) . . . . ?
C11 C12 C13 C15 -171.2(3) . . . . ?
C18 C12 C13 C14 -58.8(4) . . . . ?
C11 C12 C13 C14 69.3(4) . . . . ?
C18 C12 C13 C8 177.1(4) . . . . ?
C11 C12 C13 C8 -54.8(4) . . . . ?
C14 C13 C15 C16 66.6(5) . . . . ?
C8 C13 C15 C16 -171.5(4) . . . . ?
C12 C13 C15 C16 -53.2(5) . . . . ?
C13 C15 C16 O3 -158.3(5) . . . . ?
C13 C15 C16 C17 21.7(6) . . . . ?
O3 C16 C17 C18 -175.2(5) . . . . ?
C15 C16 C17 C18 4.9(7) . . . . ?
O3 C16 C17 C32 7.0(8) . . . . ?
C15 C16 C17 C32 -172.9(5) . . . . ?
C16 C17 C18 C21 -178.6(5) . . . . ?
C32 C17 C18 C21 -1.1(8) . . . . ?
C16 C17 C18 C12 4.8(7) . . . . ?
C32 C17 C18 C12 -177.7(5) . . . . ?
C11 C12 C18 C17 -165.5(4) . . . . ?
C13 C12 C18 C17 -39.3(6) . . . . ?
C11 C12 C18 C21 17.9(6) . . . . ?
C13 C12 C18 C21 144.2(5) . . . . ?
C10 C11 O4 C19 -92.5(5) . . . . ?
C12 C11 O4 C19 147.7(4) . . . . ?
C11 O4 C19 O5 76.8(5) . . . . ?
O4 C19 O5 C20 69.0(5) . . . . ?
C17 C18 C21 C22 -87.8(7) . . . . ?
C12 C18 C21 C22 88.8(6) . . . . ?
C18 C21 C22 O6 -173.4(5) . . . . ?
C21 C22 O6 Si1 -123.2(6) . . . . ?
C22 O6 Si1 C29 52.2(8) . . . . ?
C22 O6 Si1 C23 -67.8(9) . . . . ?
C22 O6 Si1 C26 172.4(9) . . . . ?
O6 Si1 C23 C25 -61.1(8) . . . . ?
C29 Si1 C23 C25 179.0(7) . . . . ?
C26 Si1 C23 C25 54.6(8) . . . . ?
O6 Si1 C23 C24 62.7(10) . . . . ?
C29 Si1 C23 C24 -57.1(9) . . . . ?
C26 Si1 C23 C24 178.5(9) . . . . ?
O6 Si1 C26 C28 -12.8(17) . . . . ?
C29 Si1 C26 C28 104.9(14) . . . . ?
C23 Si1 C26 C28 -132.8(15) . . . . ?
O6 Si1 C26 C27 170.6(10) . . . . ?
C29 Si1 C26 C27 -71.8(13) . . . . ?
C23 Si1 C26 C27 50.6(13) . . . . ?
O6 Si1 C29 C31 62.7(7) . . . . ?
C23 Si1 C29 C31 -175.8(6) . . . . ?
C26 Si1 C29 C31 -52.3(8) . . . . ?
O6 Si1 C29 C30 -171.9(7) . . . . ?
C23 Si1 C29 C30 -50.5(7) . . . . ?
C26 Si1 C29 C30 73.1(8) . . . . ?
C18 C17 C32 C33 -88.3(7) . . . . ?
C16 C17 C32 C33 89.4(6) . . . . ?
C17 C32 C33 C34 -65.2(7) . . . . ?
C32 C33 C34 O7 -58.5(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 20563593
