#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/75/1507517.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_1507517
loop_
_publ_author_name
'Fenster, Michaël D. B.'
'Patrick, Brian O.'
'Dake, Gregory R.'
_publ_section_title
;
 Construction of Azaspirocyclic Ketones through α-Hydroxyiminium Ion or
 α-Siloxy Epoxide Semipinacol Rearrangements
;
_journal_issue                   13
_journal_name_full               'Organic Letters'
_journal_page_first              2109
_journal_paper_doi               10.1021/ol0160708
_journal_volume                  3
_journal_year                    2001
_chemical_formula_moiety         'C23 H37 N O5 S Si '
_chemical_formula_sum            'C23 H37 N O5 S Si'
_chemical_formula_weight         467.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2000-11-30
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 102.031(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6837(4)
_cell_length_b                   6.2994(3)
_cell_length_c                   18.8641(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1241.68(9)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      198.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03663
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11217
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.221
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0520
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0814
_refine_ls_wR_factor_ref         0.039
_reflns_number_gt                4698
_reflns_number_total             5231
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ol0160708_s2.cif
_cod_data_source_block           gd001/MF-G-34-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1241.69(8)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C23 H37 N O5 S Si '
_cod_database_code               1507517
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
S(12) 1.09719(4) 1.1880 0.75385(2) 0.02235(9) 1.000 Uani d
Si(23) 0.62200(4) 0.7045(1) 0.74020(2) 0.0230(1) 1.000 Uani d
O(13) 1.2253(1) 1.2487(2) 0.78696(7) 0.0360(4) 1.000 Uani d
O(14) 1.0064(1) 1.3505(2) 0.72642(8) 0.0406(4) 1.000 Uani d
O(22) 0.7696(1) 0.7977(2) 0.75651(6) 0.0296(3) 1.000 Uani d
O(30) 0.9963(1) 0.9406(2) 0.96755(7) 0.0309(3) 1.000 Uani d
O(31) 1.1388(1) 1.2987(2) 0.92461(7) 0.0296(3) 1.000 Uani d
N(1) 1.0369(1) 1.0407(2) 0.81004(7) 0.0180(3) 1.000 Uani d
C(2) 0.9035(1) 1.0814(3) 0.81658(9) 0.0247(4) 1.000 Uani d
C(3) 0.8351(1) 0.8753(3) 0.82605(8) 0.0229(4) 1.000 Uani d
C(4) 0.9290(1) 0.7070(3) 0.86336(8) 0.0234(4) 1.000 Uani d
C(5) 1.0401(1) 0.8089(3) 0.91572(8) 0.0208(4) 1.000 Uani d
C(6) 1.1226(1) 0.9455(2) 0.87424(8) 0.0164(3) 1.000 Uani d
C(7) 1.1835(2) 1.1214(3) 0.92734(9) 0.0205(4) 1.000 Uani d
C(8) 1.2959(2) 1.0564(3) 0.9852(1) 0.0340(5) 1.000 Uani d
C(9) 1.3949(2) 0.9338(4) 0.9540(1) 0.0405(5) 1.000 Uani d
C(10) 1.3331(2) 0.7380(3) 0.9137(1) 0.0345(5) 1.000 Uani d
C(11) 1.2230(1) 0.8005(3) 0.85099(9) 0.0238(4) 1.000 Uani d
C(15) 1.1082(2) 1.0208(3) 0.68012(8) 0.0213(4) 1.000 Uani d
C(16) 1.1831(2) 1.0930(3) 0.6329(1) 0.0299(4) 1.000 Uani d
C(17) 1.1935(2) 0.9706(4) 0.5735(1) 0.0341(5) 1.000 Uani d
C(18) 1.1319(2) 0.7749(3) 0.56042(9) 0.0286(4) 1.000 Uani d
C(19) 1.0578(2) 0.7079(3) 0.60827(8) 0.0309(4) 1.000 Uani d
C(20) 1.0449(2) 0.8283(3) 0.66772(9) 0.0286(4) 1.000 Uani d
C(21) 1.1453(2) 0.6408(4) 0.4964(1) 0.0420(6) 1.000 Uani d
C(24) 0.6071(2) 0.4878(4) 0.8052(1) 0.0389(5) 1.000 Uani d
C(25) 0.5073(2) 0.9174(4) 0.7509(1) 0.0449(6) 1.000 Uani d
C(26) 0.5916(2) 0.6050(3) 0.6443(1) 0.0340(5) 1.000 Uani d
C(27) 0.6869(2) 0.4303(5) 0.6362(1) 0.0616(8) 1.000 Uani d
C(28) 0.6022(4) 0.7875(6) 0.5927(1) 0.080(1) 1.000 Uani d
C(29) 0.4572(2) 0.5099(5) 0.6249(1) 0.0562(7) 1.000 Uani d
H(2A) 0.8579 1.1533 0.7727 0.029 1.000 Uiso c
H(2B) 0.9040 1.1725 0.8588 0.029 1.000 Uiso c
H(3) 0.7719 0.9028 0.8558 0.027 1.000 Uiso c
H(4A) 0.8841 0.6100 0.8901 0.028 1.000 Uiso c
H(4B) 0.9619 0.6276 0.8265 0.028 1.000 Uiso c
H(5) 1.0940 0.6961 0.9418 0.025 1.000 Uiso c
H(8A) 1.2656 0.9665 1.0205 0.041 1.000 Uiso c
H(8B) 1.3363 1.1842 1.0094 0.041 1.000 Uiso c
H(9B) 1.4650 0.8896 0.9934 0.048 1.000 Uiso c
H(9A) 1.4287 1.0251 0.9203 0.048 1.000 Uiso c
H(10A) 1.2997 0.6470 0.9476 0.041 1.000 Uiso c
H(10B) 1.3978 0.6600 0.8942 0.041 1.000 Uiso c
H(11B) 1.1800 0.6708 0.8300 0.029 1.000 Uiso c
H(11A) 1.2589 0.8752 0.8143 0.029 1.000 Uiso c
H(16) 1.2279 1.2292 0.6415 0.036 1.000 Uiso c
H(17) 1.2451 1.0226 0.5398 0.041 1.000 Uiso c
H(19) 1.0131 0.5715 0.5998 0.037 1.000 Uiso c
H(20) 0.9916 0.7778 0.7007 0.034 1.000 Uiso c
H(21A) 1.1165 0.4960 0.5032 0.051 1.000 Uiso c
H(21B) 1.2353 0.6379 0.4923 0.051 1.000 Uiso c
H(21C) 1.0932 0.7013 0.4521 0.051 1.000 Uiso c
H(24C) 0.6234 0.5449 0.8546 0.047 1.000 Uiso c
H(24A) 0.6696 0.3760 0.8020 0.047 1.000 Uiso c
H(24B) 0.5205 0.4282 0.7931 0.047 1.000 Uiso c
H(25B) 0.4198 0.8618 0.7382 0.054 1.000 Uiso c
H(25C) 0.5163 1.0362 0.7187 0.054 1.000 Uiso c
H(25A) 0.5252 0.9665 0.8012 0.054 1.000 Uiso c
H(27C) 0.6677 0.3764 0.5864 0.074 1.000 Uiso c
H(27A) 0.6801 0.3140 0.6698 0.074 1.000 Uiso c
H(27B) 0.7740 0.4878 0.6474 0.074 1.000 Uiso c
H(28B) 0.6896 0.8442 0.6037 0.096 1.000 Uiso c
H(28C) 0.5418 0.9000 0.5985 0.096 1.000 Uiso c
H(28A) 0.5823 0.7356 0.5426 0.096 1.000 Uiso c
H(29A) 0.3948 0.6134 0.6351 0.067 1.000 Uiso c
H(29B) 0.4537 0.3815 0.6539 0.067 1.000 Uiso c
H(29C) 0.4368 0.4730 0.5733 0.067 1.000 Uiso c
H(30) 0.965(2) 0.860(4) 0.996(2) 0.051(7) 1.000 Uiso d
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 46 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 74 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 2 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 10 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 2 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Si 0 2 0.072 0.071
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(13) S(12) O(14) 118.72(9) yes
O(13) S(12) N(1) 109.75(7) yes
O(13) S(12) C(15) 106.72(7) yes
O(14) S(12) N(1) 108.10(7) yes
O(14) S(12) C(15) 107.04(8) yes
N(1) S(12) C(15) 105.74(7) yes
O(22) Si(23) C(24) 110.31(8) yes
O(22) Si(23) C(25) 110.48(9) yes
O(22) Si(23) C(26) 105.37(7) yes
C(24) Si(23) C(25) 108.0(1) yes
C(24) Si(23) C(26) 111.6(1) yes
C(25) Si(23) C(26) 111.1(1) yes
Si(23) O(22) C(3) 123.74(9) yes
C(5) O(30) H(30) 108(2) no
S(12) N(1) C(2) 118.2(1) yes
S(12) N(1) C(6) 119.8(1) yes
C(2) N(1) C(6) 116.3(1) yes
N(1) C(2) C(3) 111.0(1) yes
N(1) C(2) H(2A) 109.2 no
N(1) C(2) H(2B) 109.1 no
C(3) C(2) H(2A) 109.1 no
C(3) C(2) H(2B) 109.0 no
H(2A) C(2) H(2B) 109.4 no
O(22) C(3) C(2) 109.8(1) yes
O(22) C(3) C(4) 109.4(1) yes
O(22) C(3) H(3) 108.7 no
C(2) C(3) C(4) 111.2(1) yes
C(2) C(3) H(3) 108.9 no
C(4) C(3) H(3) 108.9 no
C(3) C(4) C(5) 110.8(1) yes
C(3) C(4) H(4A) 109.0 no
C(3) C(4) H(4B) 109.1 no
C(5) C(4) H(4A) 109.2 no
C(5) C(4) H(4B) 109.2 no
H(4A) C(4) H(4B) 109.5 no
O(30) C(5) C(4) 111.5(1) yes
O(30) C(5) C(6) 108.9(1) yes
O(30) C(5) H(5) 108.6 no
C(4) C(5) C(6) 110.8(1) yes
C(4) C(5) H(5) 108.5 no
C(6) C(5) H(5) 108.6 no
N(1) C(6) C(5) 108.4(1) yes
N(1) C(6) C(7) 110.1(1) yes
N(1) C(6) C(11) 110.8(1) yes
C(5) C(6) C(7) 106.1(1) yes
C(5) C(6) C(11) 108.5(1) yes
C(7) C(6) C(11) 112.7(1) yes
O(31) C(7) C(6) 121.7(2) yes
O(31) C(7) C(8) 122.0(2) yes
C(6) C(7) C(8) 116.2(1) yes
C(7) C(8) C(9) 111.9(2) yes
C(7) C(8) H(8A) 108.9 no
C(7) C(8) H(8B) 108.9 no
C(9) C(8) H(8A) 108.9 no
C(9) C(8) H(8B) 108.9 no
H(8A) C(8) H(8B) 109.4 no
C(8) C(9) C(10) 109.8(1) yes
C(8) C(9) H(9B) 109.5 no
C(8) C(9) H(9A) 109.4 no
C(10) C(9) H(9B) 109.4 no
C(10) C(9) H(9A) 109.3 no
H(9B) C(9) H(9A) 109.5 no
C(9) C(10) C(11) 111.1(2) yes
C(9) C(10) H(10A) 109.0 no
C(9) C(10) H(10B) 109.0 no
C(11) C(10) H(10A) 109.2 no
C(11) C(10) H(10B) 109.1 no
H(10A) C(10) H(10B) 109.5 no
C(6) C(11) C(10) 113.6(1) yes
C(6) C(11) H(11B) 108.4 no
C(6) C(11) H(11A) 108.4 no
C(10) C(11) H(11B) 108.5 no
C(10) C(11) H(11A) 108.5 no
H(11B) C(11) H(11A) 109.5 no
S(12) C(15) C(16) 116.8(1) yes
S(12) C(15) C(20) 123.0(1) yes
C(16) C(15) C(20) 120.3(2) yes
C(15) C(16) C(17) 119.3(2) yes
C(15) C(16) H(16) 120.3 no
C(17) C(16) H(16) 120.3 no
C(16) C(17) C(18) 121.4(2) yes
C(16) C(17) H(17) 119.3 no
C(18) C(17) H(17) 119.3 no
C(17) C(18) C(19) 117.8(2) yes
C(17) C(18) C(21) 121.2(2) yes
C(19) C(18) C(21) 121.0(2) yes
C(18) C(19) C(20) 121.9(2) yes
C(18) C(19) H(19) 119.1 no
C(20) C(19) H(19) 119.1 no
C(15) C(20) C(19) 119.3(1) yes
C(15) C(20) H(20) 120.4 no
C(19) C(20) H(20) 120.3 no
C(18) C(21) H(21A) 109.5 no
C(18) C(21) H(21B) 109.4 no
C(18) C(21) H(21C) 109.5 no
H(21A) C(21) H(21B) 109.4 no
H(21A) C(21) H(21C) 109.6 no
H(21B) C(21) H(21C) 109.4 no
Si(23) C(24) H(24C) 109.5 no
Si(23) C(24) H(24A) 109.5 no
Si(23) C(24) H(24B) 109.5 no
H(24C) C(24) H(24A) 109.4 no
H(24C) C(24) H(24B) 109.5 no
H(24A) C(24) H(24B) 109.4 no
Si(23) C(25) H(25B) 109.5 no
Si(23) C(25) H(25C) 109.5 no
Si(23) C(25) H(25A) 109.5 no
H(25B) C(25) H(25C) 109.5 no
H(25B) C(25) H(25A) 109.5 no
H(25C) C(25) H(25A) 109.5 no
Si(23) C(26) C(27) 110.6(1) yes
Si(23) C(26) C(28) 110.0(2) yes
Si(23) C(26) C(29) 109.1(1) yes
C(27) C(26) C(28) 109.8(2) yes
C(27) C(26) C(29) 107.8(2) yes
C(28) C(26) C(29) 109.5(2) yes
C(26) C(27) H(27C) 109.6 no
C(26) C(27) H(27A) 109.4 no
C(26) C(27) H(27B) 109.6 no
H(27C) C(27) H(27A) 109.4 no
H(27C) C(27) H(27B) 109.6 no
H(27A) C(27) H(27B) 109.3 no
C(26) C(28) H(28B) 109.5 no
C(26) C(28) H(28C) 109.6 no
C(26) C(28) H(28A) 109.5 no
H(28B) C(28) H(28C) 109.4 no
H(28B) C(28) H(28A) 109.4 no
H(28C) C(28) H(28A) 109.5 no
C(26) C(29) H(29A) 109.6 no
C(26) C(29) H(29B) 109.5 no
C(26) C(29) H(29C) 109.5 no
H(29A) C(29) H(29B) 109.5 no
H(29A) C(29) H(29C) 109.5 no
H(29B) C(29) H(29C) 109.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(12) O(13) 1.433(1) yes
S(12) O(14) 1.431(1) yes
S(12) N(1) 1.638(1) yes
S(12) C(15) 1.768(2) yes
Si(23) O(22) 1.650(1) yes
Si(23) C(24) 1.864(2) yes
Si(23) C(25) 1.856(2) yes
Si(23) C(26) 1.878(2) yes
O(22) C(3) 1.438(2) yes
O(30) C(5) 1.433(2) yes
O(30) H(30) 0.86(3) no
O(31) C(7) 1.212(2) yes
N(1) C(2) 1.477(2) yes
N(1) C(6) 1.484(2) yes
C(2) C(3) 1.518(2) yes
C(2) H(2A) 0.98 no
C(2) H(2B) 0.98 no
C(3) C(4) 1.527(2) yes
C(3) H(3) 0.98 no
C(4) C(5) 1.519(2) yes
C(4) H(4A) 0.98 no
C(4) H(4B) 0.98 no
C(5) C(6) 1.555(2) yes
C(5) H(5) 0.98 no
C(6) C(7) 1.543(2) yes
C(6) C(11) 1.540(2) yes
C(7) C(8) 1.501(2) yes
C(8) C(9) 1.523(3) yes
C(8) H(8A) 0.98 no
C(8) H(8B) 0.98 no
C(9) C(10) 1.526(3) yes
C(9) H(9B) 0.98 no
C(9) H(9A) 0.98 no
C(10) C(11) 1.535(2) yes
C(10) H(10A) 0.98 no
C(10) H(10B) 0.98 no
C(11) H(11B) 0.98 no
C(11) H(11A) 0.98 no
C(15) C(16) 1.393(2) yes
C(15) C(20) 1.384(2) yes
C(16) C(17) 1.383(3) yes
C(16) H(16) 0.98 no
C(17) C(18) 1.395(3) yes
C(17) H(17) 0.98 no
C(18) C(19) 1.385(2) yes
C(18) C(21) 1.505(2) yes
C(19) C(20) 1.385(2) yes
C(19) H(19) 0.98 no
C(20) H(20) 0.98 no
C(21) H(21A) 0.98 no
C(21) H(21B) 0.98 no
C(21) H(21C) 0.98 no
C(24) H(24C) 0.98 no
C(24) H(24A) 0.98 no
C(24) H(24B) 0.98 no
C(25) H(25B) 0.98 no
C(25) H(25C) 0.98 no
C(25) H(25A) 0.98 no
C(26) C(27) 1.528(3) yes
C(26) C(28) 1.526(4) yes
C(26) C(29) 1.528(3) yes
C(27) H(27C) 0.98 no
C(27) H(27A) 0.98 no
C(27) H(27B) 0.98 no
C(28) H(28B) 0.98 no
C(28) H(28C) 0.98 no
C(28) H(28A) 0.98 no
C(29) H(29A) 0.98 no
C(29) H(29B) 0.98 no
C(29) H(29C) 0.98 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(14) C(20) 3.263(2) 1_565 no
O(14) C(19) 3.293(2) 1_565 no
O(14) C(27) 3.518(3) 1_565 no
O(30) O(31) 2.872(2) 2_747 no
O(30) C(5) 3.277(2) 2_757 no
O(30) O(30) 3.3743(9) 2_757 no
O(30) O(30) 3.3743(9) 2_747 no
O(30) C(4) 3.545(2) 2_757 no
O(31) C(5) 3.376(2) 1_565 no
O(31) C(4) 3.449(2) 1_565 no
O(31) C(10) 3.491(2) 1_565 no
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
O(30) H(30) O(31) 0.86 2.08 2.872(2) 153.8 2_747
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_publ_flag
S(12) N(1) C(2) C(3) 142.7(1) no
S(12) N(1) C(6) C(5) -178.0(1) no
S(12) N(1) C(6) C(7) 66.3(1) no
S(12) N(1) C(6) C(11) -59.1(1) no
S(12) C(15) C(16) C(17) -178.9(2) no
S(12) C(15) C(20) C(19) 179.4(1) no
Si(23) O(22) C(3) C(2) -135.6(1) no
Si(23) O(22) C(3) C(4) 102.1(1) no
O(13) S(12) N(1) C(2) 137.1(1) no
O(13) S(12) N(1) C(6) -15.4(1) no
O(13) S(12) C(15) C(16) -48.9(2) no
O(13) S(12) C(15) C(20) 132.2(1) no
O(14) S(12) N(1) C(2) 6.2(1) no
O(14) S(12) N(1) C(6) -146.3(1) no
O(14) S(12) C(15) C(16) 79.2(2) no
O(14) S(12) C(15) C(20) -99.7(2) no
O(22) Si(23) C(26) C(27) 60.2(2) no
O(22) Si(23) C(26) C(28) -61.3(2) no
O(22) Si(23) C(26) C(29) 178.6(2) no
O(22) C(3) C(2) N(1) -92.5(2) no
O(22) C(3) C(4) C(5) 152.9(1) no
O(30) C(5) C(4) C(3) 55.4(2) no
O(30) C(5) C(6) N(1) -89.2(1) no
O(30) C(5) C(6) C(7) 29.1(2) no
O(30) C(5) C(6) C(11) 150.4(1) no
O(31) C(7) C(6) N(1) 18.2(2) no
O(31) C(7) C(6) C(5) -98.9(2) no
O(31) C(7) C(6) C(11) 142.5(1) no
O(31) C(7) C(8) C(9) -134.6(2) no
N(1) S(12) C(15) C(16) -165.8(1) no
N(1) S(12) C(15) C(20) 15.4(2) no
N(1) C(2) C(3) C(4) 28.7(2) no
N(1) C(6) C(5) C(4) 33.8(2) no
N(1) C(6) C(7) C(8) -165.4(1) no
N(1) C(6) C(11) C(10) 166.6(1) no
C(2) N(1) S(12) C(15) -108.1(1) no
C(2) N(1) C(6) C(5) 28.9(2) no
C(2) N(1) C(6) C(7) -86.7(1) no
C(2) N(1) C(6) C(11) 147.9(1) no
C(2) C(3) C(4) C(5) 31.4(2) no
C(3) O(22) Si(23) C(24) -54.6(2) no
C(3) O(22) Si(23) C(25) 64.8(2) no
C(3) O(22) Si(23) C(26) -175.2(1) no
C(3) C(2) N(1) C(6) -63.8(2) no
C(3) C(4) C(5) C(6) -66.0(2) no
C(4) C(5) C(6) C(7) 152.0(1) no
C(4) C(5) C(6) C(11) -86.6(2) no
C(5) C(6) C(7) C(8) 77.5(2) no
C(5) C(6) C(11) C(10) -74.5(2) no
C(6) N(1) S(12) C(15) 99.3(1) no
C(6) C(7) C(8) C(9) 49.0(2) no
C(6) C(11) C(10) C(9) -53.4(2) no
C(7) C(6) C(11) C(10) 42.7(2) no
C(7) C(8) C(9) C(10) -57.7(2) no
C(8) C(7) C(6) C(11) -41.1(2) no
C(8) C(9) C(10) C(11) 60.1(2) no
C(15) C(16) C(17) C(18) -0.8(3) no
C(15) C(20) C(19) C(18) -0.3(3) no
C(16) C(15) C(20) C(19) 0.6(3) no
C(16) C(17) C(18) C(19) 1.1(3) no
C(16) C(17) C(18) C(21) -179.0(2) no
C(17) C(16) C(15) C(20) 0.0(3) no
C(17) C(18) C(19) C(20) -0.5(3) no
C(20) C(19) C(18) C(21) 179.6(2) no
C(24) Si(23) C(26) C(27) -59.6(2) no
C(24) Si(23) C(26) C(28) 179.0(2) no
C(24) Si(23) C(26) C(29) 58.8(2) no
C(25) Si(23) C(26) C(27) 179.8(2) no
C(25) Si(23) C(26) C(28) 58.4(2) no
C(25) Si(23) C(26) C(29) -61.8(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9423383
