#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151812.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_7151812
loop_
_publ_author_name
'Findley, Thomas J. K.'
'Sucunza, David'
'Miller, Laura C.'
'Helm, Matthew D.'
'Helliwell, Madeleine'
'Davies, David T.'
'Procter, David J.'
_publ_section_title
;
 A stereoselective, Sm(II)-mediated approach to decorated
 cis-hydrindanes: synthetic studies on faurinone and pleuromutilin.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2433
_journal_page_last               2451
_journal_paper_doi               10.1039/c0ob01086c
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C42 H49 N O3 Si'
_chemical_formula_weight         643.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.410(3)
_cell_angle_beta                 72.131(2)
_cell_angle_gamma                86.886(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4285(15)
_cell_length_b                   12.4428(15)
_cell_length_c                   14.7188(15)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.8385
_cell_measurement_theta_min      2.2445
_cell_volume                     1813.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.2786
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.2302
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                2312
_reflns_number_total             8096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob01086c.txt
_cod_data_source_block           s3066n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151812
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_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 0.1869(4) 0.3104(4) 0.5756(3) 0.0496(15) Uani 1 1 d . . .
C2 C 0.1788(5) 0.2172(5) 0.6502(3) 0.083(2) Uani 1 1 d . . .
H2A H 0.2653 0.2074 0.6635 0.125 Uiso 1 1 calc R . .
H2B H 0.1586 0.1509 0.6255 0.125 Uiso 1 1 calc R . .
H2C H 0.1074 0.2338 0.7092 0.125 Uiso 1 1 calc R . .
C3 C 0.0485(4) 0.3203(4) 0.5576(3) 0.0655(17) Uani 1 1 d . . .
H3A H -0.0226 0.3308 0.6182 0.098 Uiso 1 1 calc R . .
H3B H 0.0332 0.2544 0.5299 0.098 Uiso 1 1 calc R . .
H3C H 0.0469 0.3821 0.5132 0.098 Uiso 1 1 calc R . .
C4 C 0.2138(5) 0.4137(5) 0.6149(4) 0.133(3) Uani 1 1 d . . .
H4A H 0.2079 0.4746 0.5706 0.199 Uiso 1 1 calc R . .
H4B H 0.3042 0.4087 0.6223 0.199 Uiso 1 1 calc R . .
H4C H 0.1466 0.4247 0.6772 0.199 Uiso 1 1 calc R . .
C5 C 0.3550(2) 0.39133(16) 0.36676(13) 0.0591(17) Uani 1 1 d G . .
C6 C 0.2532(2) 0.4441(2) 0.33658(17) 0.077(2) Uani 1 1 d G . .
H6 H 0.1619 0.4262 0.3663 0.093 Uiso 1 1 calc R . .
C7 C 0.2850(3) 0.52311(18) 0.26294(17) 0.120(3) Uani 1 1 d G . .
H7 H 0.2155 0.5592 0.2423 0.144 Uiso 1 1 calc R . .
C8 C 0.4186(3) 0.54930(18) 0.21948(16) 0.144(5) Uani 1 1 d G . .
H8 H 0.4404 0.6033 0.1692 0.172 Uiso 1 1 calc R . .
C9 C 0.5204(3) 0.49651(18) 0.24966(15) 0.165(5) Uani 1 1 d G . .
H9 H 0.6117 0.5144 0.2200 0.198 Uiso 1 1 calc R . .
C10 C 0.4886(2) 0.41752(15) 0.32330(11) 0.119(3) Uani 1 1 d G . .
H10 H 0.5581 0.3814 0.3439 0.143 Uiso 1 1 calc R . .
C11 C 0.48984(17) 0.24040(16) 0.48709(11) 0.0601(17) Uani 1 1 d G . .
C12 C 0.5471(2) 0.13767(16) 0.46751(15) 0.0639(18) Uani 1 1 d G . .
H12 H 0.5025 0.0869 0.4434 0.077 Uiso 1 1 calc R . .
C13 C 0.6695(2) 0.1093(2) 0.48320(15) 0.0608(17) Uani 1 1 d G . .
H13 H 0.7087 0.0391 0.4698 0.073 Uiso 1 1 calc R . .
C14 C 0.7348(2) 0.1837(2) 0.51846(15) 0.0633(17) Uani 1 1 d G . .
H14 H 0.8185 0.1643 0.5292 0.076 Uiso 1 1 calc R . .
C15 C 0.6775(2) 0.2864(2) 0.53803(15) 0.0674(18) Uani 1 1 d G . .
H15 H 0.7221 0.3373 0.5621 0.081 Uiso 1 1 calc R . .
C16 C 0.5551(2) 0.31480(18) 0.52235(11) 0.0664(18) Uani 1 1 d G . .
H16 H 0.5159 0.3850 0.5357 0.080 Uiso 1 1 calc R . .
C17 C 0.2437(4) 0.1545(4) 0.3385(3) 0.0372(12) Uani 1 1 d . . .
H17 H 0.2339 0.2260 0.3058 0.045 Uiso 1 1 calc R . .
C18 C 0.1120(4) 0.0936(3) 0.3629(3) 0.0398(13) Uani 1 1 d . . .
H18A H 0.0347 0.1444 0.3654 0.048 Uiso 1 1 calc R . .
H18B H 0.0948 0.0536 0.4255 0.048 Uiso 1 1 calc R . .
C19 C 0.1326(4) 0.0146(4) 0.2816(3) 0.0448(14) Uani 1 1 d . . .
H19A H 0.1315 -0.0609 0.3071 0.054 Uiso 1 1 calc R . .
H19B H 0.0601 0.0263 0.2512 0.054 Uiso 1 1 calc R . .
C20 C 0.2704(4) 0.0384(4) 0.2087(3) 0.0411(13) Uani 1 1 d . . .
C21 C 0.3357(4) -0.0607(4) 0.1519(3) 0.0535(16) Uani 1 1 d . . .
H21A H 0.2684 -0.0906 0.1263 0.064 Uiso 1 1 calc R . .
H21B H 0.4115 -0.0364 0.0966 0.064 Uiso 1 1 calc R . .
C22 C 0.3884(5) -0.1510(4) 0.2072(3) 0.0595(17) Uani 1 1 d . . .
H22A H 0.3137 -0.1692 0.2656 0.071 Uiso 1 1 calc R . .
H22B H 0.4072 -0.2150 0.1678 0.071 Uiso 1 1 calc R . .
C23 C 0.5112(5) -0.1361(5) 0.2379(3) 0.0567(16) Uani 1 1 d . . .
H23 H 0.5340 -0.1953 0.2747 0.068 Uiso 1 1 calc R . .
C24 C 0.5935(5) -0.0535(5) 0.2220(3) 0.0537(17) Uani 1 1 d . . .
H24 H 0.6642 -0.0623 0.2502 0.064 Uiso 1 1 calc R . .
C25 C 0.5900(4) 0.0502(4) 0.1662(3) 0.0462(15) Uani 1 1 d . . .
H25 H 0.5829 0.0360 0.1018 0.055 Uiso 1 1 calc R . .
C26 C 0.4807(4) 0.1343(4) 0.2146(3) 0.0388(13) Uani 1 1 d . . .
H26 H 0.5138 0.1702 0.2616 0.047 Uiso 1 1 calc R . .
C27 C 0.3475(4) 0.0821(4) 0.2707(3) 0.0357(13) Uani 1 1 d . . .
H27 H 0.3700 0.0198 0.3101 0.043 Uiso 1 1 calc R . .
C28 C 0.2497(4) 0.1282(4) 0.1373(3) 0.0495(15) Uani 1 1 d . . .
H28A H 0.2091 0.0973 0.0926 0.059 Uiso 1 1 calc R . .
H28B H 0.1850 0.1835 0.1728 0.059 Uiso 1 1 calc R . .
C29 C 0.3800(4) 0.1829(4) 0.0792(3) 0.0516(16) Uani 1 1 d . . .
H29A H 0.4389 0.1309 0.0352 0.062 Uiso 1 1 calc R . .
H29B H 0.3575 0.2444 0.0400 0.062 Uiso 1 1 calc R . .
C30 C 0.4563(4) 0.2235(4) 0.1425(3) 0.0484(15) Uani 1 1 d . . .
H30 H 0.3963 0.2800 0.1815 0.058 Uiso 1 1 calc R . .
C31 C 0.5836(4) 0.2802(4) 0.0819(3) 0.0626(17) Uani 1 1 d . . .
H31A H 0.6423 0.2295 0.0377 0.094 Uiso 1 1 calc R . .
H31B H 0.6316 0.3054 0.1238 0.094 Uiso 1 1 calc R . .
H31C H 0.5582 0.3418 0.0454 0.094 Uiso 1 1 calc R . .
C32 C 0.8270(4) 0.0615(5) 0.0926(3) 0.0524(16) Uani 1 1 d . . .
C33 C 0.9483(4) 0.2179(4) 0.1228(3) 0.0401(13) Uani 1 1 d . . .
C34 C 0.8825(4) 0.2327(4) 0.2177(3) 0.0356(12) Uani 1 1 d . . .
H34 H 0.8250 0.1794 0.2557 0.043 Uiso 1 1 calc R . .
C35 C 0.9019(5) 0.3280(4) 0.2576(3) 0.0534(15) Uani 1 1 d . . .
H35 H 0.8550 0.3401 0.3227 0.064 Uiso 1 1 calc R . .
C36 C 0.9860(6) 0.4024(4) 0.2047(4) 0.108(3) Uani 1 1 d . . .
H36 H 1.0000 0.4652 0.2334 0.130 Uiso 1 1 calc R . .
C37 C 1.0541(4) 0.3883(3) 0.1066(2) 0.110(3) Uani 1 1 d G . .
C38 C 1.1388(5) 0.4668(3) 0.0526(3) 0.217(5) Uani 1 1 d G . .
H38 H 1.1515 0.5299 0.0816 0.261 Uiso 1 1 calc R . .
C39 C 1.2047(5) 0.4532(3) -0.0437(3) 0.233(6) Uani 1 1 d G . .
H39 H 1.2626 0.5069 -0.0806 0.279 Uiso 1 1 calc R . .
C40 C 1.1861(4) 0.3609(3) -0.0861(2) 0.138(3) Uani 1 1 d G . .
H40 H 1.2312 0.3516 -0.1520 0.165 Uiso 1 1 calc R . .
C41 C 1.1015(4) 0.2824(3) -0.0321(2) 0.0769(19) Uani 1 1 d G . .
H41 H 1.0888 0.2193 -0.0611 0.092 Uiso 1 1 calc R . .
C42 C 1.0355(3) 0.2960(3) 0.0642(2) 0.0606(16) Uani 1 1 d G . .
N1 N 0.9370(3) 0.1203(3) 0.0807(2) 0.0490(12) Uani 1 1 d . . .
H1 H 1.0124 0.0944 0.0413 0.059 Uiso 1 1 calc R . .
O1 O 0.2800(2) 0.1684(2) 0.42343(19) 0.0457(9) Uani 1 1 d . . .
O2 O 0.7167(3) 0.1031(3) 0.15570(19) 0.0503(10) Uani 1 1 d . . .
O3 O 0.8289(3) -0.0186(3) 0.0484(2) 0.0618(12) Uani 1 1 d . . .
Si01 Si 0.32449(12) 0.27746(13) 0.46172(10) 0.0532(5) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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
C4 C1 C2 109.5(5) . . ?
C4 C1 C3 109.8(4) . . ?
C2 C1 C3 106.6(4) . . ?
C4 C1 Si01 111.2(3) . . ?
C2 C1 Si01 109.2(3) . . ?
C3 C1 Si01 110.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 Si01 123.63(6) . . ?
C10 C5 Si01 116.29(6) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 Si01 118.75(9) . . ?
C16 C11 Si01 121.19(9) . . ?
C13 C12 C11 119.9 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.9 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O1 C17 C27 111.0(3) . . ?
O1 C17 C18 110.5(4) . . ?
C27 C17 C18 104.1(3) . . ?
O1 C17 H17 110.4 . . ?
C27 C17 H17 110.4 . . ?
C18 C17 H17 110.4 . . ?
C17 C18 C19 105.8(3) . . ?
C17 C18 H18A 110.6 . . ?
C19 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
C19 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C20 C19 C18 106.4(3) . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.6 . . ?
C27 C20 C19 102.6(3) . . ?
C27 C20 C28 109.2(4) . . ?
C19 C20 C28 108.3(3) . . ?
C27 C20 C21 116.1(3) . . ?
C19 C20 C21 112.3(4) . . ?
C28 C20 C21 108.0(4) . . ?
C22 C21 C20 115.9(4) . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22A 107.2 . . ?
C21 C22 H22A 107.2 . . ?
C23 C22 H22B 107.2 . . ?
C21 C22 H22B 107.2 . . ?
H22A C22 H22B 106.8 . . ?
C24 C23 C22 130.8(5) . . ?
C24 C23 H23 114.6 . . ?
C22 C23 H23 114.6 . . ?
C23 C24 C25 129.2(5) . . ?
C23 C24 H24 115.4 . . ?
C25 C24 H24 115.4 . . ?
O2 C25 C24 107.0(4) . . ?
O2 C25 C26 103.6(4) . . ?
C24 C25 C26 116.1(4) . . ?
O2 C25 H25 109.9 . . ?
C24 C25 H25 109.9 . . ?
C26 C25 H25 109.9 . . ?
C27 C26 C25 112.0(4) . . ?
C27 C26 C30 110.4(3) . . ?
C25 C26 C30 112.3(4) . . ?
C27 C26 H26 107.3 . . ?
C25 C26 H26 107.3 . . ?
C30 C26 H26 107.3 . . ?
C17 C27 C20 104.0(3) . . ?
C17 C27 C26 115.8(4) . . ?
C20 C27 C26 114.7(3) . . ?
C17 C27 H27 107.3 . . ?
C20 C27 H27 107.3 . . ?
C26 C27 H27 107.3 . . ?
C29 C28 C20 113.8(4) . . ?
C29 C28 H28A 108.8 . . ?
C20 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C20 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 112.4(4) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 110.7(4) . . ?
C29 C30 C26 112.2(4) . . ?
C31 C30 C26 114.6(4) . . ?
C29 C30 H30 106.2 . . ?
C31 C30 H30 106.2 . . ?
C26 C30 H30 106.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 O2 124.4(5) . . ?
O3 C32 N1 123.1(4) . . ?
O2 C32 N1 112.4(4) . . ?
C34 C33 C42 121.8(4) . . ?
C34 C33 N1 120.6(5) . . ?
C42 C33 N1 117.5(4) . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C42 C37 C36 119.9(4) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 C33 122.3(3) . . ?
C37 C42 C33 117.7(3) . . ?
C32 N1 C33 129.4(4) . . ?
C32 N1 H1 115.3 . . ?
C33 N1 H1 115.3 . . ?
C17 O1 Si01 129.6(3) . . ?
C32 O2 C25 116.0(3) . . ?
O1 Si01 C1 106.56(19) . . ?
O1 Si01 C5 111.27(14) . . ?
C1 Si01 C5 113.5(2) . . ?
O1 Si01 C11 106.11(14) . . ?
C1 Si01 C11 110.84(17) . . ?
C5 Si01 C11 108.31(10) . . ?
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 C4 1.516(6) . ?
C1 C2 1.533(7) . ?
C1 C3 1.543(5) . ?
C1 Si01 1.892(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C5 Si01 1.895(3) . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3896 . ?
C11 C16 1.3907 . ?
C11 Si01 1.901(2) . ?
C12 C13 1.3893 . ?
C12 H12 0.9500 . ?
C13 C14 1.3907 . ?
C13 H13 0.9500 . ?
C14 C15 1.3896 . ?
C14 H14 0.9500 . ?
C15 C16 1.3893 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O1 1.435(4) . ?
C17 C27 1.525(5) . ?
C17 C18 1.538(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.552(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.537(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C27 1.528(5) . ?
C20 C28 1.538(6) . ?
C20 C21 1.540(5) . ?
C21 C22 1.523(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.507(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.338(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.491(7) . ?
C24 H24 0.9500 . ?
C25 O2 1.469(5) . ?
C25 C26 1.538(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.536(5) . ?
C26 C30 1.552(6) . ?
C26 H26 1.0000 . ?
C27 H27 1.0000 . ?
C28 C29 1.535(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.533(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O3 1.220(5) . ?
C32 O2 1.340(4) . ?
C32 N1 1.354(5) . ?
C33 C34 1.373(5) . ?
C33 C42 1.423(5) . ?
C33 N1 1.424(5) . ?
C34 C35 1.407(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.346(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
N1 H1 0.8800 . ?
O1 Si01 1.643(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.88 2.00 2.879(4) 172.7 2_755
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
C10 C5 C6 C7 0.0 . . . . ?
Si01 C5 C6 C7 -176.63(10) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
Si01 C5 C10 C9 176.87(10) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
Si01 C11 C12 C13 178.44(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
Si01 C11 C16 C15 -178.40(9) . . . . ?
O1 C17 C18 C19 -139.9(3) . . . . ?
C27 C17 C18 C19 -20.7(5) . . . . ?
C17 C18 C19 C20 -4.4(5) . . . . ?
C18 C19 C20 C27 27.6(4) . . . . ?
C18 C19 C20 C28 -87.8(4) . . . . ?
C18 C19 C20 C21 153.0(3) . . . . ?
C27 C20 C21 C22 46.0(6) . . . . ?
C19 C20 C21 C22 -71.6(5) . . . . ?
C28 C20 C21 C22 169.0(4) . . . . ?
C20 C21 C22 C23 -70.3(5) . . . . ?
C21 C22 C23 C24 -3.0(7) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C23 C24 C25 O2 -169.3(4) . . . . ?
C23 C24 C25 C26 75.6(6) . . . . ?
O2 C25 C26 C27 -155.2(3) . . . . ?
C24 C25 C26 C27 -38.2(5) . . . . ?
O2 C25 C26 C30 79.9(4) . . . . ?
C24 C25 C26 C30 -163.1(4) . . . . ?
O1 C17 C27 C20 157.4(4) . . . . ?
C18 C17 C27 C20 38.5(5) . . . . ?
O1 C17 C27 C26 -75.8(5) . . . . ?
C18 C17 C27 C26 165.3(4) . . . . ?
C19 C20 C27 C17 -40.9(4) . . . . ?
C28 C20 C27 C17 73.9(4) . . . . ?
C21 C20 C27 C17 -163.8(4) . . . . ?
C19 C20 C27 C26 -168.4(4) . . . . ?
C28 C20 C27 C26 -53.6(4) . . . . ?
C21 C20 C27 C26 68.7(6) . . . . ?
C25 C26 C27 C17 167.1(4) . . . . ?
C30 C26 C27 C17 -67.0(4) . . . . ?
C25 C26 C27 C20 -71.7(5) . . . . ?
C30 C26 C27 C20 54.3(4) . . . . ?
C27 C20 C28 C29 52.1(4) . . . . ?
C19 C20 C28 C29 163.1(3) . . . . ?
C21 C20 C28 C29 -75.0(4) . . . . ?
C20 C28 C29 C30 -53.0(5) . . . . ?
C28 C29 C30 C31 -178.5(4) . . . . ?
C28 C29 C30 C26 52.2(5) . . . . ?
C27 C26 C30 C29 -52.1(4) . . . . ?
C25 C26 C30 C29 73.6(4) . . . . ?
C27 C26 C30 C31 -179.4(3) . . . . ?
C25 C26 C30 C31 -53.7(5) . . . . ?
C42 C33 C34 C35 0.3(6) . . . . ?
N1 C33 C34 C35 176.8(4) . . . . ?
C33 C34 C35 C36 -1.8(7) . . . . ?
C34 C35 C36 C37 2.0(9) . . . . ?
C35 C36 C37 C38 178.8(5) . . . . ?
C35 C36 C37 C42 -0.7(8) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 -179.5(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C40 C41 C42 C33 -179.7(4) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 179.6(5) . . . . ?
C38 C37 C42 C33 179.7(4) . . . . ?
C36 C37 C42 C33 -0.7(5) . . . . ?
C34 C33 C42 C41 -179.3(3) . . . . ?
N1 C33 C42 C41 4.0(5) . . . . ?
C34 C33 C42 C37 0.9(5) . . . . ?
N1 C33 C42 C37 -175.7(3) . . . . ?
O3 C32 N1 C33 176.1(4) . . . . ?
O2 C32 N1 C33 -2.1(7) . . . . ?
C34 C33 N1 C32 41.8(7) . . . . ?
C42 C33 N1 C32 -141.6(5) . . . . ?
C27 C17 O1 Si01 113.8(4) . . . . ?
C18 C17 O1 Si01 -131.3(3) . . . . ?
O3 C32 O2 C25 -3.7(7) . . . . ?
N1 C32 O2 C25 174.4(4) . . . . ?
C24 C25 O2 C32 74.8(5) . . . . ?
C26 C25 O2 C32 -162.0(4) . . . . ?
C17 O1 Si01 C1 114.0(3) . . . . ?
C17 O1 Si01 C5 -10.2(3) . . . . ?
C17 O1 Si01 C11 -127.8(3) . . . . ?
C4 C1 Si01 O1 -177.0(4) . . . . ?
C2 C1 Si01 O1 62.0(4) . . . . ?
C3 C1 Si01 O1 -54.8(4) . . . . ?
C4 C1 Si01 C5 -54.2(5) . . . . ?
C2 C1 Si01 C5 -175.2(3) . . . . ?
C3 C1 Si01 C5 68.0(4) . . . . ?
C4 C1 Si01 C11 67.9(5) . . . . ?
C2 C1 Si01 C11 -53.0(4) . . . . ?
C3 C1 Si01 C11 -169.9(3) . . . . ?
C6 C5 Si01 O1 69.09(12) . . . . ?
C10 C5 Si01 O1 -107.66(14) . . . . ?
C6 C5 Si01 C1 -51.10(17) . . . . ?
C10 C5 Si01 C1 132.15(18) . . . . ?
C6 C5 Si01 C11 -174.65(6) . . . . ?
C10 C5 Si01 C11 8.60(16) . . . . ?
C12 C11 Si01 O1 2.57(15) . . . . ?
C16 C11 Si01 O1 -179.01(14) . . . . ?
C12 C11 Si01 C1 117.88(19) . . . . ?
C16 C11 Si01 C1 -63.7(2) . . . . ?
C12 C11 Si01 C5 -116.99(11) . . . . ?
C16 C11 Si01 C5 61.43(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190637
