#------------------------------------------------------------------------------
#$Date: 2023-11-30 14:36:40 +0100 (Thu 30 de Nov de 2023) $
#$Revision: 287888 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051006.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_7051006
loop_
_publ_author_name
'Ewa Krawczyk'
'Krzysztof Owsianik'
'Aleksandra Skowrońska'
'Michał Wieczorek'
'Wiesław Majzner'
_publ_section_title
;
 An expedient, stereoselective synthesis of highly functionalized
 cyclic compounds
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1753
_journal_page_last               1767
_journal_paper_doi               10.1039/b207700k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C20 H31 O7 P S'
_chemical_formula_sum            'C20 H31 O7 P S'
_chemical_formula_weight         446.48
_chemical_name_common            sulphoxide
_chemical_name_systematic
;
Ethyl 2-[(diethoxyphosphoryl)oxy]-5-phenyl-1-
(methylsylfinyl)cyclohexanecarboxylate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.705(3)
_cell_length_b                   11.378(2)
_cell_length_c                   15.252(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      20.38
_cell_volume                     2317.2(8)
_computing_cell_refinement
;
Enraf--Nonius CAD-4 (Schagen, Straver, van Meurs & Williams, 1989)
;
_computing_data_collection
;
Enraf--Nonius CAD-4 (Schagen, Straver, van Meurs & Williams, 1989)
;
_computing_data_reduction
;
Enraf--Nonius SDP (Frenz, 1986; North, Phillips & Mathews, 1968)
;
_computing_molecular_graphics
;
SHELXTL-Plus - XP (Sheldrick, 1991)
;
_computing_publication_material
;
CSU (Vickovic, 1988)
;
_computing_structure_refinement
;
SHELXL-93 (Sheldrick, 1993)
;
_computing_structure_solution
;
SHELXS-86 (Sheldrick, 1990)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9532
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        27.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(ψ scans; North, Phillips, Mathews, 1968; Frenz, 1986)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1030P)²+0.5780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1734
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                4089
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207700k.txt
_cod_data_source_block           Compound28d
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051006
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 1.02200(4) -0.04014(6) 0.31745(4) 0.0657(2) Uani 1 d . .
S1 S 0.73854(4) 0.11800(4) 0.17118(4) 0.0576(2) Uani 1 d . .
C1 C 0.73983(14) -0.0367(2) 0.21759(13) 0.0477(4) Uani 1 d . .
C2 C 0.82642(15) -0.0414(2) 0.30112(14) 0.0534(5) Uani 1 d . .
H21 H 0.84058(15) -0.1238(2) 0.31803(14) 0.071 Uiso 1 calc R .
C3 C 0.8056(2) 0.0244(2) 0.38136(15) 0.0669(6) Uani 1 d . .
H31 H 0.8001(2) 0.1077(2) 0.36781(15) 0.089 Uiso 1 calc R .
H32 H 0.8612(2) 0.0133(2) 0.43271(15) 0.089 Uiso 1 calc R .
C4 C 0.7093(2) -0.0181(3) 0.4052(2) 0.0731(7) Uani 1 d . .
H41 H 0.7158(2) -0.1004(3) 0.4220(2) 0.097 Uiso 1 calc R .
H42 H 0.6974(2) 0.0262(3) 0.4561(2) 0.097 Uiso 1 calc R .
C5 C 0.6216(2) -0.0021(2) 0.32483(15) 0.0603(5) Uani 1 d . .
H51 H 0.6180(2) 0.0813(2) 0.30849(15) 0.080 Uiso 1 calc R .
C6 C 0.64234(14) -0.0719(2) 0.24478(13) 0.0521(4) Uani 1 d . .
H61 H 0.58670(14) -0.0607(2) 0.19348(13) 0.069 Uiso 1 calc R .
H62 H 0.64550(14) -0.1548(2) 0.25982(13) 0.069 Uiso 1 calc R .
O10 O 0.83063(12) -0.1827(2) 0.15350(12) 0.0723(5) Uani 1 d . .
O11 O 0.68291(13) -0.11892(15) 0.07354(11) 0.0668(4) Uani 1 d . .
C11 C 0.75882(15) -0.1201(2) 0.14493(14) 0.0517(4) Uani 1 d . .
C12 C 0.6924(3) -0.1883(3) -0.0044(2) 0.0815(8) Uani 1 d . .
H122 H 0.7542(3) -0.2332(3) 0.0097(2) 0.108 Uiso 1 calc R .
H121 H 0.6370(3) -0.2431(3) -0.0200(2) 0.108 Uiso 1 calc R .
C13 C 0.6926(4) -0.1113(3) -0.0790(2) 0.1130(13) Uani 1 d . .
H133 H 0.6362(13) -0.0592(19) -0.0870(13) 0.150 Uiso 1 calc R .
H131 H 0.6885(24) -0.1570(4) -0.1326(5) 0.150 Uiso 1 calc R .
H132 H 0.7534(11) -0.0661(19) -0.0671(9) 0.150 Uiso 1 calc R .
O20 O 0.91432(10) 0.00974(14) 0.27761(10) 0.0578(4) Uani 1 d . .
C50 C 0.5210(2) -0.0378(2) 0.3416(2) 0.0648(6) Uani 1 d . .
C51 C 0.4399(2) 0.0377(3) 0.3182(2) 0.0795(7) Uani 1 d . .
H511 H 0.4489(2) 0.1115(3) 0.2951(2) 0.106 Uiso 1 calc R .
C52 C 0.3456(2) 0.0052(3) 0.3287(2) 0.0917(9) Uani 1 d . .
H521 H 0.2920(2) 0.0569(3) 0.3120(2) 0.122 Uiso 1 calc R .
C53 C 0.3310(2) -0.1024(4) 0.3633(2) 0.0908(9) Uani 1 d . .
H531 H 0.2683(2) -0.1233(4) 0.3719(2) 0.121 Uiso 1 calc R .
C54 C 0.4098(2) -0.1794(4) 0.3853(3) 0.1023(11) Uani 1 d . .
H541 H 0.3998(2) -0.2536(4) 0.4073(3) 0.136 Uiso 1 calc R .
C55 C 0.5045(2) -0.1472(3) 0.3749(2) 0.0880(9) Uani 1 d . .
H551 H 0.5574(2) -0.1999(3) 0.3906(2) 0.117 Uiso 1 calc R .
O2 O 1.0285(2) -0.1153(2) 0.3962(2) 0.0934(7) Uani 1 d . .
O3 O 1.08716(14) 0.0724(2) 0.3305(2) 0.0923(6) Uani 1 d . .
C31 C 1.0665(3) 0.1723(4) 0.3820(3) 0.1138(13) Uani 1 d . .
H311 H 0.9996(3) 0.2015(4) 0.3566(3) 0.151 Uiso 1 calc R .
H312 H 1.0695(3) 0.1485(4) 0.4436(3) 0.151 Uiso 1 calc R .
C32 C 1.1388(4) 0.2642(4) 0.3806(3) 0.137(2) Uani 1 d . .
H321 H 1.1156(13) 0.3362(8) 0.4017(23) 0.182 Uiso 1 calc R .
H322 H 1.1470(21) 0.2748(23) 0.3203(5) 0.182 Uiso 1 calc R .
H323 H 1.2019(8) 0.2428(15) 0.4191(20) 0.182 Uiso 1 calc R .
O4 O 1.0559(2) -0.1077(2) 0.2415(2) 0.0898(6) Uani 1 d . .
C41 C 1.0512(3) -0.0510(4) 0.1543(3) 0.1093(12) Uani 1 d . .
H412 H 0.9848(3) -0.0188(4) 0.1313(3) 0.145 Uiso 1 calc R .
H411 H 1.0993(3) 0.0127(4) 0.1611(3) 0.145 Uiso 1 calc R .
C42 C 1.0737(5) -0.1380(5) 0.0921(4) 0.156(2) Uani 1 d . .
H423 H 1.1373(16) -0.1737(28) 0.1173(14) 0.208 Uiso 1 calc R .
H421 H 1.0761(33) -0.1006(9) 0.0362(11) 0.208 Uiso 1 calc R .
H422 H 1.0225(18) -0.1973(21) 0.0816(23) 0.208 Uiso 1 calc R .
O1 O 0.79723(14) 0.1157(2) 0.10026(12) 0.0764(5) Uani 1 d . .
C10 C 0.6100(2) 0.1320(2) 0.1121(2) 0.0727(6) Uani 1 d . .
H103 H 0.6014(4) 0.2039(9) 0.0783(11) 0.097 Uiso 1 calc R .
H101 H 0.5679(2) 0.1328(18) 0.1545(2) 0.097 Uiso 1 calc R .
H102 H 0.5921(5) 0.0667(9) 0.0718(10) 0.097 Uiso 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2 P1 O3 116.85(13) . . yes
O2 P1 O4 110.62(14) . . yes
O3 P1 O4 104.23(13) . . yes
O2 P1 O20 114.05(11) . . yes
O3 P1 O20 102.44(10) . . yes
O4 P1 O20 107.74(11) . . yes
C2 O20 P1 121.24(13) . . yes
C1 S1 O1 107.12(10) . . yes
C1 S1 C10 101.26(11) . . yes
O1 S1 C10 105.47(12) . . yes
C11 C1 S1 107.17(13) . . yes
C2 C1 S1 106.43(13) . . yes
C6 C1 S1 113.97(13) . . yes
C11 C1 C2 110.8(2) . . yes
C11 C1 C6 109.6(2) . . yes
C6 C1 C2 108.9(2) . . yes
O20 C2 C1 108.1(2) . . yes
O20 C2 C3 108.6(2) . . yes
C1 C2 C3 113.7(2) . . yes
C2 C3 C4 111.5(2) . . yes
C3 C4 C5 109.8(2) . . yes
C4 C5 C6 109.0(2) . . yes
C5 C6 C1 114.0(2) . . yes
C11 O11 C12 117.8(2) . . yes
O10 C11 O11 124.7(2) . . yes
O10 C11 C1 124.1(2) . . yes
O11 C11 C1 111.1(2) . . yes
C13 C12 O11 109.3(2) . . yes
C31 O3 P1 122.9(2) . . yes
O3 C31 C32 110.1(3) . . yes
C41 O4 P1 120.1(2) . . yes
O4 C41 C42 108.7(4) . . yes
C50 C5 C4 114.6(2) . . yes
C50 C5 C6 109.5(2) . . yes
C5 C50 C51 119.9(2) . . no
C50 C51 C52 121.2(3) . . no
C51 C52 C53 120.3(3) . . no
C52 C53 C54 119.5(3) . . no
C53 C54 C55 120.4(3) . . no
C54 C55 C50 120.9(3) . . no
C55 C50 C51 117.7(2) . . no
C55 C50 C5 122.3(2) . . no
O20 C2 H21 108.80(10) . . no
C3 C2 H21 108.80(13) . . no
C1 C2 H21 108.80(10) . . no
C2 C3 H31 109.32(13) . . no
C4 C3 H31 109.3(2) . . no
C2 C3 H32 109.32(12) . . no
C4 C3 H32 109.32(13) . . no
H31 C3 H32 108.0 . . no
C5 C4 H41 109.71(15) . . no
C3 C4 H41 109.7(2) . . no
C5 C4 H42 109.71(13) . . no
C3 C4 H42 109.71(14) . . no
H41 C4 H42 108.2 . . no
C50 C5 H51 107.86(14) . . no
C4 C5 H51 107.9(2) . . no
C6 C5 H51 107.86(12) . . no
C5 C6 H61 108.74(11) . . no
C1 C6 H61 108.74(10) . . no
C5 C6 H62 108.74(12) . . no
C1 C6 H62 108.74(11) . . no
H61 C6 H62 107.6 . . no
C13 C12 H122 109.8(2) . . no
O11 C12 H122 109.81(14) . . no
C13 C12 H121 109.8(2) . . no
O11 C12 H121 109.81(15) . . no
H122 C12 H121 108.3 . . no
C12 C13 H133 109.5(2) . . no
C12 C13 H131 109.5(2) . . no
H133 C13 H131 109.5 . . no
C12 C13 H132 109.5(2) . . no
H133 C13 H132 109.5 . . no
H131 C13 H132 109.5 . . no
C50 C51 H511 119.4(2) . . no
C52 C51 H511 119.4(2) . . no
C53 C52 H521 119.9(2) . . no
C51 C52 H521 119.9(2) . . no
C52 C53 H531 120.3(2) . . no
C54 C53 H531 120.3(2) . . no
C53 C54 H541 119.8(2) . . no
C55 C54 H541 119.8(2) . . no
C50 C55 H551 119.6(2) . . no
C54 C55 H551 119.6(2) . . no
C32 C31 H311 109.6(3) . . no
O3 C31 H311 109.6(2) . . no
C32 C31 H312 109.6(3) . . no
O3 C31 H312 109.6(2) . . no
H311 C31 H312 108.2 . . no
C31 C32 H321 109.5(3) . . no
C31 C32 H322 109.5(2) . . no
H321 C32 H322 109.5 . . no
C31 C32 H323 109.5(3) . . no
H321 C32 H323 109.5 . . no
H322 C32 H323 109.5 . . no
C42 C41 H412 110.0(3) . . no
O4 C41 H412 110.0(2) . . no
C42 C41 H411 110.0(3) . . no
O4 C41 H411 110.0(2) . . no
H412 C41 H411 108.3 . . no
C41 C42 H423 109.5(3) . . no
C41 C42 H421 109.5(3) . . no
H423 C42 H421 109.5 . . no
C41 C42 H422 109.5(3) . . no
H423 C42 H422 109.5 . . no
H421 C42 H422 109.5 . . no
S1 C10 H103 109.47(9) . . no
S1 C10 H101 109.47(10) . . no
H103 C10 H101 109.5 . . no
S1 C10 H102 109.47(9) . . no
H103 C10 H102 109.5 . . no
H101 C10 H102 109.5 . . no
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
P1 O2 1.460(2) . yes
P1 O3 1.548(2) . yes
P1 O4 1.547(2) . yes
P1 O20 1.570(2) . yes
S1 O1 1.486(2) . yes
S1 C10 1.796(3) . yes
S1 C1 1.896(2) . yes
C1 C2 1.534(3) . yes
C2 C3 1.516(3) . yes
C3 C4 1.524(3) . yes
C4 C5 1.522(3) . yes
C5 C6 1.535(3) . yes
C6 C1 1.538(3) . yes
C1 C11 1.525(3) . yes
C2 O20 1.454(2) . yes
C5 C50 1.515(3) . yes
C11 O10 1.198(3) . yes
C11 O11 1.326(3) . yes
O11 C12 1.458(3) . yes
C12 C13 1.437(4) . yes
O3 C31 1.445(4) . yes
C31 C32 1.444(5) . yes
O4 C41 1.466(4) . yes
C41 C42 1.451(6) . yes
C50 C51 1.386(4) . no
C51 C52 1.388(4) . no
C52 C53 1.366(5) . no
C53 C54 1.372(5) . no
C54 C55 1.392(4) . no
C55 C50 1.381(4) . no
C2 H21 0.98 . no
C3 H31 0.97 . no
C3 H32 0.97 . no
C4 H41 0.97 . no
C4 H42 0.97 . no
C5 H51 0.98 . no
C6 H61 0.97 . no
C6 H62 0.97 . no
C12 H122 0.97 . no
C12 H121 0.97 . no
C13 H133 0.96 . no
C13 H131 0.96 . no
C13 H132 0.96 . no
C51 H511 0.93 . no
C52 H521 0.93 . no
C53 H531 0.93 . no
C54 H541 0.93 . no
C55 H551 0.93 . no
C31 H311 0.97 . no
C31 H312 0.97 . no
C32 H321 0.96 . no
C32 H322 0.96 . no
C32 H323 0.96 . no
C41 H412 0.97 . no
C41 H411 0.97 . no
C42 H423 0.96 . no
C42 H421 0.96 . no
C42 H422 0.96 . no
C10 H103 0.96 . no
C10 H101 0.96 . no
C10 H102 0.96 . 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
C2 H21 O10 0.980 2.571 2.778(3) 91.7 .
C2 H21 O2 0.980 2.585 2.945(4) 101.8 .
C6 H61 O11 0.970 2.572 2.842(2) 96.0 .
C6 H61 C10 0.970 2.575 3.045(3) 109.9 .
C12 H122 O10 0.970 2.281 2.709(3) 105.6 .
C12 H121 O2 0.969 2.363 3.286(4) 159.0 4_555
C31 H311 O20 0.970 2.636 2.969(4) 100.4 .
C41 H412 O20 0.970 2.644 3.020(5) 103.4 .
C41 H411 O3 0.969 2.712 2.973(5) 95.9 .
C10 H102 O11 0.960 2.448 3.124(3) 127.2 .
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
O2 P1 O20 C2 -16.6(2) . . . . yes
O3 P1 O20 C2 -143.8(2) . . . . yes
O4 P1 O20 C2 106.6(2) . . . . yes
P1 O20 C2 C1 -143.93(14) . . . . yes
P1 O20 C2 C3 92.3(2) . . . . yes
O1 S1 C1 C11 -23.8(2) . . . . yes
C10 S1 C1 C11 86.4(2) . . . . yes
O1 S1 C1 C2 94.77(15) . . . . yes
C10 S1 C1 C2 -155.0(2) . . . . yes
O1 S1 C1 C6 -145.21(15) . . . . yes
C10 S1 C1 C6 -35.0(2) . . . . yes
S1 C1 C2 O20 -47.7(2) . . . . yes
C11 C1 C2 O20 68.4(2) . . . . yes
C6 C1 C2 O20 -171.0(2) . . . . yes
S1 C1 C2 C3 72.9(2) . . . . yes
C11 C1 C2 C3 -170.9(2) . . . . yes
O20 C2 C3 C4 175.4(2) . . . . yes
C1 C2 C3 C4 55.1(3) . . . . yes
C2 C3 C4 C5 -58.5(3) . . . . yes
C3 C4 C5 C6 58.8(3) . . . . yes
C4 C5 C6 C1 -57.8(3) . . . . yes
C5 C6 C1 C2 52.4(2) . . . . yes
C6 C1 C2 C3 -50.4(2) . . . . yes
S1 C1 C6 C5 -66.2(2) . . . . yes
C11 C1 C6 C5 173.7(2) . . . . yes
C12 O11 C11 C1 176.1(2) . . . . yes
C12 O11 C11 O10 -7.5(3) . . . . yes
S1 C1 C11 O10 117.5(2) . . . . yes
C2 C1 C11 O10 1.8(3) . . . . yes
C6 C1 C11 O10 -118.4(2) . . . . yes
S1 C1 C11 O11 -66.0(2) . . . . yes
C2 C1 C11 O11 178.2(2) . . . . yes
C6 C1 C11 O11 58.1(2) . . . . yes
C11 O11 C12 C13 -115.6(3) . . . . yes
O20 P1 O3 C31 54.8(3) . . . . yes
O2 P1 O3 C31 -70.6(3) . . . . yes
O4 P1 O3 C31 167.0(3) . . . . yes
P1 O3 C31 C32 -178.9(3) . . . . yes
O20 P1 O4 C41 51.9(3) . . . . yes
O2 P1 O4 C41 177.2(2) . . . . yes
O3 P1 O4 C41 -56.4(3) . . . . yes
P1 O4 C41 C42 -172.2(3) . . . . yes
C50 C5 C4 C3 -178.1(2) . . . . yes
C50 C5 C6 C1 176.2(2) . . . . yes
C4 C5 C50 C51 130.9(3) . . . . yes
C6 C5 C50 C51 -106.4(3) . . . . yes
C4 C5 C50 C55 -53.1(4) . . . . no
C6 C5 C50 C55 69.6(3) . . . . no
C5 C50 C51 C52 176.8(3) . . . . no
C55 C50 C51 C52 0.6(5) . . . . no
C50 C51 C52 C53 0.6(5) . . . . no
C51 C52 C53 C54 -1.9(5) . . . . no
C52 C53 C54 C55 1.9(6) . . . . no
C53 C54 C55 C50 -0.6(6) . . . . no
C54 C55 C50 C51 -0.6(5) . . . . no
C54 C55 C50 C5 -176.7(3) . . . . no
