#------------------------------------------------------------------------------
#$Date: 2022-01-08 04:47:59 +0200 (Sat, 08 Jan 2022) $
#$Revision: 271963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244000
loop_
_publ_author_name
'Kirchhoff, Jan-Lukas'
'Koller, Stephan G.'
'Louven, Kathrin'
'Strohmann, Carsten'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate
;
_journal_coeditor_code           HB8003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902101361X
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C17 H30 N Si +, C2 H5 O4 S -'
_chemical_formula_moiety         'C17 H30 N Si +, C2 H5 O4 S -'
_chemical_formula_sum            'C19 H35 N O4 S Si'
_chemical_formula_weight         401.63
_chemical_name_systematic
;
1-[(Benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4627(8)
_cell_length_b                   12.8187(11)
_cell_length_c                   10.3926(9)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.98
_cell_volume                     1077.95(17)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
CrystalExplorer21 (Spackman
et al.,  2021; Turner et al.,  2017),
publCIF (Westrip, 2010), Mercury
(Macrae et al.,  2020),
GaussView 6.016 (Frisch et al.,  2016), Gaussian 09
Revision A.02
(Frisch et al.,  2016), SCHAKAL99 (Keller, 1999),
Molekel 4.3 (Flükiger et al.,  2000)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.993
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.816
_exptl_crystal_size_mid          0.439
_exptl_crystal_size_min          0.384
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.590
_refine_ls_abs_structure_details
;
Flack x determined using 3811 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0240
_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)+(0.0390P)²+0.1456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                7987
_reflns_number_total             8122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8003sup1.cif
_cod_data_source_block           I
_cod_database_code               2244000
_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   0.835
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.88614(3) 0.62026(2) 0.40720(3) 0.01913(6) Uani d 1 . .
Si Si1 0.05612(4) 0.31084(3) 0.20000(3) 0.01987(7) Uani d 1 . .
O O3 1.05747(10) 0.61067(7) 0.48491(8) 0.01886(15) Uani d 1 . .
O O1 0.85485(10) 0.74269(6) 0.37242(10) 0.01822(15) Uani d 1 . .
O O4 0.77064(16) 0.60053(10) 0.4817(2) 0.0533(5) Uani d 1 . .
O O2 0.85245(18) 0.56667(8) 0.27863(13) 0.0439(4) Uani d 1 . .
N N1 0.35820(12) 0.43767(7) 0.34820(11) 0.01724(16) Uani d 1 . .
C C10 0.19151(13) 0.39252(8) 0.34376(12) 0.01601(18) Uani d 1 . .
C C14 0.53245(16) 0.29189(10) 0.48490(16) 0.0253(2) Uani d 1 . .
C C17 0.41837(15) 0.50777(10) 0.47118(15) 0.0230(2) Uani d 1 . .
C C6 -0.27742(13) 0.25033(8) 0.16162(10) 0.01469(17) Uani d 1 . .
C C5 -0.31035(14) 0.14496(9) 0.17585(11) 0.01782(18) Uani d 1 . .
C C13 0.48527(15) 0.35320(9) 0.35398(14) 0.0211(2) Uani d 1 . .
C C7 -0.13320(13) 0.30314(9) 0.25953(11) 0.01589(17) Uani d 1 . .
C C1 -0.38217(16) 0.30517(11) 0.05336(13) 0.0247(2) Uani d 1 . .
C C15 0.59552(18) 0.36517(13) 0.60478(17) 0.0298(3) Uani d 1 . .
C C18 0.96437(15) 0.78813(9) 0.30464(13) 0.0206(2) Uani d 1 . .
C C4 -0.44312(17) 0.09575(11) 0.08387(14) 0.0258(2) Uani d 1 . .
C C3 -0.54609(16) 0.15050(14) -0.02339(13) 0.0295(3) Uani d 1 . .
C C16 0.46575(16) 0.44744(12) 0.60249(15) 0.0276(3) Uani d 1 . .
C C11 0.35005(16) 0.50178(10) 0.22355(15) 0.0245(2) Uani d 1 . .
C C19 0.93127(16) 0.90390(9) 0.29232(12) 0.0202(2) Uani d 1 . .
C C12 0.23198(19) 0.59372(11) 0.19959(18) 0.0306(3) Uani d 1 . .
C C8 0.0020(3) 0.3761(2) 0.03268(16) 0.0472(5) Uani d 1 . .
C C2 -0.51474(18) 0.25531(15) -0.03823(14) 0.0316(3) Uani d 1 . .
C C9 0.1422(2) 0.17830(15) 0.1885(3) 0.0455(5) Uani d 1 . .
H H13A 0.442(2) 0.3078(18) 0.274(2) 0.024(4) Uiso d 1 . .
H H3 -0.638(3) 0.121(2) -0.085(3) 0.043(6) Uiso d 1 . .
H H13B 0.583(3) 0.3899(17) 0.346(2) 0.025(5) Uiso d 1 . .
H H5 -0.241(2) 0.1076(17) 0.250(2) 0.024(4) Uiso d 1 . .
H H11A 0.318(2) 0.4547(16) 0.1467(19) 0.017(4) Uiso d 1 . .
H H12A 0.122(3) 0.5740(19) 0.193(2) 0.029(5) Uiso d 1 . .
H H10A 0.128(3) 0.4494(18) 0.358(2) 0.026(5) Uiso d 1 . .
H H7A -0.108(3) 0.2671(17) 0.343(2) 0.023(4) Uiso d 1 . .
H H16A 0.368(3) 0.4130(18) 0.614(2) 0.032(5) Uiso d 1 . .
H H7B -0.162(3) 0.369(2) 0.277(3) 0.041(6) Uiso d 1 . .
H H8A -0.071(4) 0.332(3) -0.020(3) 0.056(8) Uiso d 1 . .
H H18A 1.077(3) 0.7716(19) 0.355(2) 0.037(6) Uiso d 1 . .
H H17A 0.512(3) 0.5403(16) 0.456(2) 0.023(5) Uiso d 1 . .
H H16B 0.512(3) 0.504(2) 0.676(3) 0.040(6) Uiso d 1 . .
H H17B 0.331(3) 0.5512(18) 0.475(2) 0.032(5) Uiso d 1 . .
H H12B 0.233(3) 0.630(2) 0.106(3) 0.043(6) Uiso d 1 . .
H H2 -0.586(3) 0.296(2) -0.110(2) 0.041(6) Uiso d 1 . .
H H11B 0.454(3) 0.525(2) 0.235(2) 0.033(6) Uiso d 1 . .
H H14A 0.439(3) 0.2515(19) 0.494(2) 0.030(5) Uiso d 1 . .
H H14B 0.617(3) 0.2459(19) 0.477(2) 0.033(6) Uiso d 1 . .
H H19A 0.825(3) 0.916(2) 0.235(3) 0.040(6) Uiso d 1 . .
H H19B 0.945(3) 0.933(2) 0.382(2) 0.037(6) Uiso d 1 . .
H H9A 0.058(3) 0.133(2) 0.123(3) 0.048(7) Uiso d 1 . .
H H19C 1.009(3) 0.943(2) 0.251(2) 0.031(5) Uiso d 1 . .
H H1 -0.362(3) 0.379(2) 0.045(3) 0.041(6) Uiso d 1 . .
H H10B 0.205(3) 0.3469(18) 0.418(2) 0.027(5) Uiso d 1 . .
H H9B 0.231(5) 0.175(4) 0.154(4) 0.090(13) Uiso d 1 . .
H H4 -0.477(3) 0.018(2) 0.093(3) 0.037(6) Uiso d 1 . .
H H8B 0.103(6) 0.397(4) 0.005(4) 0.095(14) Uiso d 1 . .
H H18B 0.945(3) 0.751(2) 0.216(2) 0.037(6) Uiso d 1 . .
H H15A 0.700(4) 0.397(2) 0.597(3) 0.058(8) Uiso d 1 . .
H H12C 0.274(3) 0.647(2) 0.270(3) 0.046(7) Uiso d 1 . .
H H15B 0.623(4) 0.327(2) 0.686(3) 0.051(7) Uiso d 1 . .
H H8C -0.044(5) 0.439(4) 0.038(4) 0.078(11) Uiso d 1 . .
H H9C 0.167(5) 0.140(4) 0.293(4) 0.092(12) Uiso d 1 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O1 . . 106.26(5) ?
O3 S1 O2 . . 111.61(7) ?
O4 S1 O3 . . 114.45(8) ?
O4 S1 O1 . . 101.47(6) ?
O4 S1 O2 . . 115.54(11) ?
O2 S1 O1 . . 106.15(6) ?
C7 Si1 C10 . . 98.35(5) ?
C8 Si1 C10 . . 114.32(7) ?
C8 Si1 C7 . . 109.31(9) ?
C8 Si1 C9 . . 110.06(12) ?
C9 Si1 C10 . . 113.19(8) ?
C9 Si1 C7 . . 111.06(7) ?
C18 O1 S1 . . 114.55(7) ?
C10 N1 C17 . . 109.32(9) ?
C10 N1 C13 . . 111.87(9) ?
C10 N1 C11 . . 111.84(9) ?
C13 N1 C17 . . 109.24(10) ?
C13 N1 C11 . . 105.96(9) ?
C11 N1 C17 . . 108.49(10) ?
Si1 C10 H10A . . 107.8(13) ?
Si1 C10 H10B . . 101.7(14) ?
N1 C10 Si1 . . 125.08(8) ?
N1 C10 H10A . . 105.8(14) ?
N1 C10 H10B . . 108.7(13) ?
H10A C10 H10B . . 106.6(18) ?
C13 C14 C15 . . 110.47(11) ?
C13 C14 H14A . . 110.8(14) ?
C13 C14 H14B . . 104.5(14) ?
C15 C14 H14A . . 110.4(14) ?
C15 C14 H14B . . 111.0(15) ?
H14A C14 H14B . . 110(2) ?
N1 C17 H17A . . 101.9(12) ?
N1 C17 H17B . . 108.3(14) ?
C16 C17 N1 . . 112.92(10) ?
C16 C17 H17A . . 111.3(13) ?
C16 C17 H17B . . 105.7(14) ?
H17A C17 H17B . . 117(2) ?
C5 C6 C7 . . 120.82(10) ?
C5 C6 C1 . . 118.15(11) ?
C1 C6 C7 . . 121.03(10) ?
C6 C5 H5 . . 118.5(13) ?
C4 C5 C6 . . 120.72(11) ?
C4 C5 H5 . . 120.8(13) ?
N1 C13 C14 . . 113.73(10) ?
N1 C13 H13A . . 107.5(12) ?
N1 C13 H13B . . 105.1(13) ?
C14 C13 H13A . . 112.5(13) ?
C14 C13 H13B . . 108.6(13) ?
H13A C13 H13B . . 109.1(17) ?
Si1 C7 H7A . . 109.8(13) ?
Si1 C7 H7B . . 108.6(17) ?
C6 C7 Si1 . . 113.71(7) ?
C6 C7 H7A . . 108.8(13) ?
C6 C7 H7B . . 109.9(17) ?
H7A C7 H7B . . 106(2) ?
C6 C1 H1 . . 118.4(16) ?
C2 C1 C6 . . 120.75(13) ?
C2 C1 H1 . . 120.8(16) ?
C14 C15 H15A . . 106.7(18) ?
C14 C15 H15B . . 110.4(18) ?
C16 C15 C14 . . 109.66(11) ?
C16 C15 H15A . . 111.9(18) ?
C16 C15 H15B . . 111.2(18) ?
H15A C15 H15B . . 107(3) ?
O1 C18 C19 . . 108.00(9) ?
O1 C18 H18A . . 108.5(14) ?
O1 C18 H18B . . 107.5(15) ?
C19 C18 H18A . . 112.9(15) ?
C19 C18 H18B . . 114.0(15) ?
H18A C18 H18B . . 106(2) ?
C5 C4 H4 . . 123.5(14) ?
C3 C4 C5 . . 120.81(13) ?
C3 C4 H4 . . 115.5(14) ?
C4 C3 H3 . . 123.5(18) ?
C2 C3 C4 . . 118.93(12) ?
C2 C3 H3 . . 117.5(18) ?
C17 C16 C15 . . 111.58(12) ?
C17 C16 H16A . . 109.3(13) ?
C17 C16 H16B . . 104.1(15) ?
C15 C16 H16A . . 108.7(14) ?
C15 C16 H16B . . 110.8(15) ?
H16A C16 H16B . . 112.3(19) ?
N1 C11 H11A . . 107.2(12) ?
N1 C11 H11B . . 105.7(15) ?
C12 C11 N1 . . 115.05(11) ?
C12 C11 H11A . . 109.7(12) ?
C12 C11 H11B . . 109.4(16) ?
H11A C11 H11B . . 109.7(19) ?
C18 C19 H19A . . 109.5(16) ?
C18 C19 H19B . . 109.3(15) ?
C18 C19 H19C . . 113.5(14) ?
H19A C19 H19B . . 111(2) ?
H19A C19 H19C . . 106(2) ?
H19B C19 H19C . . 107(2) ?
C11 C12 H12A . . 112.9(14) ?
C11 C12 H12B . . 107.8(14) ?
C11 C12 H12C . . 109.8(16) ?
H12A C12 H12B . . 108.6(19) ?
H12A C12 H12C . . 112(2) ?
H12B C12 H12C . . 106(2) ?
Si1 C8 H8A . . 103(2) ?
Si1 C8 H8B . . 113(3) ?
Si1 C8 H8C . . 110(2) ?
H8A C8 H8B . . 118(3) ?
H8A C8 H8C . . 112(3) ?
H8B C8 H8C . . 101(3) ?
C1 C2 H2 . . 118.4(17) ?
C3 C2 C1 . . 120.64(13) ?
C3 C2 H2 . . 121.0(17) ?
Si1 C9 H9A . . 110.7(16) ?
Si1 C9 H9B . . 116(3) ?
Si1 C9 H9C . . 107(2) ?
H9A C9 H9B . . 102(3) ?
H9A C9 H9C . . 107(3) ?
H9B C9 H9C . . 114(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.4435(8) ?
S1 O1 . 1.6149(9) ?
S1 O4 . 1.4364(12) ?
S1 O2 . 1.4545(13) ?
Si1 C7 . 1.8814(11) y
Si1 C8 . 1.862(2) y
Si1 C9 . 1.8662(18) y
Si1 C10 . 1.9075(12) y
O1 C18 . 1.4412(14) ?
N1 C10 . 1.5130(14) ?
N1 C17 . 1.5227(17) ?
N1 C13 . 1.5148(15) ?
N1 C11 . 1.5186(17) ?
C10 H10A . 0.94(2) ?
C10 H10B . 0.95(2) ?
C14 C13 . 1.5199(19) ?
C14 C15 . 1.526(2) ?
C14 H14A . 0.97(2) ?
C14 H14B . 0.95(2) ?
C17 C16 . 1.517(2) ?
C17 H17A . 0.95(2) ?
C17 H17B . 0.93(2) ?
C6 C5 . 1.3957(15) ?
C6 C7 . 1.5019(15) ?
C6 C1 . 1.4005(16) ?
C5 C4 . 1.3946(16) ?
C5 H5 . 0.95(2) ?
C13 H13A . 0.99(2) ?
C13 H13B . 0.97(2) ?
C7 H7A . 0.95(2) ?
C7 H7B . 0.91(3) ?
C1 C2 . 1.396(2) ?
C1 H1 . 0.98(3) ?
C15 C16 . 1.518(2) ?
C15 H15A . 1.00(3) ?
C15 H15B . 0.95(3) ?
C18 C19 . 1.5086(16) ?
C18 H18A . 0.97(3) ?
C18 H18B . 1.00(3) ?
C4 C3 . 1.388(2) ?
C4 H4 . 1.05(3) ?
C3 C2 . 1.387(3) ?
C3 H3 . 0.93(3) ?
C16 H16A . 0.98(2) ?
C16 H16B . 1.04(3) ?
C11 C12 . 1.5177(19) ?
C11 H11A . 0.97(2) ?
C11 H11B . 0.91(2) ?
C19 H19A . 0.94(3) ?
C19 H19B . 0.99(2) ?
C19 H19C . 1.01(2) ?
C12 H12A . 0.94(2) ?
C12 H12B . 1.08(3) ?
C12 H12C . 0.99(3) ?
C8 H8A . 0.89(3) ?
C8 H8B . 1.01(5) ?
C8 H8C . 0.91(4) ?
C2 H2 . 0.96(3) ?
C9 H9A . 1.01(3) ?
C9 H9B . 0.92(4) ?
C9 H9C . 1.15(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 O2 2_545 0.93(3) 2.39(3) 3.2990(17) 167(2) yes
C7 H7B O2 1_455 0.91(3) 2.54(3) 3.3881(16) 156(2) yes
C17 H17A O4 . 0.95(2) 2.26(2) 3.1815(16) 162.8(17) yes
C17 H17B O3 1_455 0.93(2) 2.47(2) 3.3680(15) 161.3(19) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 O1 C18 C19 . . . . -174.27(8) ?
O3 S1 O1 C18 . . . . 55.64(10) ?
O4 S1 O1 C18 . . . . 175.59(11) ?
O2 S1 O1 C18 . . . . -63.30(11) ?
N1 C17 C16 C15 . . . . 56.11(14) ?
C10 Si1 C7 C6 . . . . 174.81(8) ?
C10 N1 C17 C16 . . . . 69.94(12) ?
C10 N1 C13 C14 . . . . -67.70(13) ?
C10 N1 C11 C12 . . . . 59.35(15) ?
C14 C15 C16 C17 . . . . -56.65(16) ?
C17 N1 C10 Si1 . . . . 173.69(8) ?
C17 N1 C13 C14 . . . . 53.48(13) ?
C17 N1 C11 C12 . . . . -61.30(14) ?
C6 C5 C4 C3 . . . . -0.40(19) ?
C6 C1 C2 C3 . . . . 0.4(2) ?
C5 C6 C7 Si1 . . . . 96.96(11) ?
C5 C6 C1 C2 . . . . -0.59(19) ?
C5 C4 C3 C2 . . . . 0.2(2) ?
C13 N1 C10 Si1 . . . . -65.17(13) ?
C13 N1 C17 C16 . . . . -52.78(12) ?
C13 N1 C11 C12 . . . . -178.50(12) ?
C13 C14 C15 C16 . . . . 56.25(15) ?
C7 C6 C5 C4 . . . . -179.20(11) ?
C7 C6 C1 C2 . . . . 179.19(11) ?
C1 C6 C5 C4 . . . . 0.58(17) ?
C1 C6 C7 Si1 . . . . -82.81(12) ?
C15 C14 C13 N1 . . . . -56.46(14) ?
C4 C3 C2 C1 . . . . -0.2(2) ?
C11 N1 C10 Si1 . . . . 53.52(12) ?
C11 N1 C17 C16 . . . . -167.85(10) ?
C11 N1 C13 C14 . . . . 170.17(10) ?
C8 Si1 C7 C6 . . . . 55.31(11) ?
C9 Si1 C7 C6 . . . . -66.31(12) ?

_cod_database_fobs_code 2244000
