#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229254.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_2229254
loop_
_publ_author_name
'Osyanin, Vitaly A.'
'Ivleva, Elena A.'
'Rybakov, Victor B.'
'Klimochkin, Yurij N.'
_publ_section_title
;
 2-(4-Methoxyphenyl)-4H-1,3,2-benzoxathiaphosphinine 2-sulfide
;
_journal_coeditor_code           VM2065
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o388
_journal_page_last               o389
_journal_paper_doi               10.1107/S1600536810053146
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H13 O2 P S2'
_chemical_formula_moiety         'C14 H13 O2 P S2'
_chemical_formula_sum            'C14 H13 O2 P S2'
_chemical_formula_weight         308.35
_chemical_melting_point_gt       357
_chemical_melting_point_lt       358
_chemical_name_systematic
;
2-(4-Methoxyphenyl)-4H-1,3,2-benzoxathiaphosphinine 2-sulfide
;
_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           SHELXL97
_cell_angle_alpha                94.322(4)
_cell_angle_beta                 91.121(4)
_cell_angle_gamma                111.675(4)
_cell_formula_units_Z            4
_cell_length_a                   10.0548(5)
_cell_length_b                   10.0804(5)
_cell_length_c                   14.8913(7)
_cell_measurement_reflns_used    11905
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.2294
_cell_measurement_theta_min      2.9775
_cell_volume                     1396.79(12)
_computing_cell_refinement
'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection
'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction
'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'OLEX2 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27233
_diffrn_reflns_theta_full        67.36
_diffrn_reflns_theta_max         67.36
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2010); based on expressions
derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.5302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                4175
_reflns_number_total             4926
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            vm2065.cif
_cod_data_source_block           I
_cod_database_code               2229254
_cod_database_fobs_code          2229254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1a 0.02926(16) 0.29773(15) -0.14746(10) 0.0277(3) Uani d . 1 . .
P P2a 0.15135(6) 0.24002(6) -0.11687(3) 0.02317(13) Uani d . 1 . .
S S3a 0.04617(6) 0.01896(6) -0.12506(4) 0.02639(13) Uani d . 1 . .
C C4a -0.1381(2) 0.0133(2) -0.12138(15) 0.0292(5) Uani d . 1 . .
H H4a1 -0.2060 -0.0876 -0.1243 0.035 Uiso calc R 1 . .
H H4a2 -0.1500 0.0630 -0.0640 0.035 Uiso calc R 1 . .
C C5a -0.1703(2) 0.0843(2) -0.19912(14) 0.0267(5) Uani d . 1 . .
C C6a -0.0826(2) 0.2236(2) -0.21191(14) 0.0250(5) Uani d . 1 . .
C C7a -0.1048(2) 0.2957(3) -0.28197(15) 0.0301(5) Uani d . 1 . .
H H7a -0.0420 0.3910 -0.2891 0.036 Uiso calc R 1 . .
C C8a -0.2218(3) 0.2251(3) -0.34208(16) 0.0377(6) Uani d . 1 . .
H H8a -0.2404 0.2728 -0.3906 0.045 Uiso calc R 1 . .
C C9a -0.3108(3) 0.0866(3) -0.33152(17) 0.0415(6) Uani d . 1 . .
H H9a -0.3900 0.0392 -0.3732 0.050 Uiso calc R 1 . .
C C10a -0.2862(3) 0.0153(3) -0.26080(17) 0.0365(6) Uani d . 1 . .
H H10a -0.3481 -0.0805 -0.2543 0.044 Uiso calc R 1 . .
S S21a 0.32266(6) 0.29002(6) -0.18310(4) 0.02974(14) Uani d . 1 . .
C C11a 0.1791(2) 0.3094(2) -0.00060(14) 0.0236(4) Uani d . 1 . .
C C12a 0.3126(2) 0.3441(2) 0.04299(14) 0.0264(5) Uani d . 1 . .
H H12a 0.3898 0.3382 0.0093 0.032 Uiso calc R 1 . .
C C13a 0.3357(2) 0.3873(2) 0.13437(14) 0.0268(5) Uani d . 1 . .
H H13a 0.4278 0.4110 0.1631 0.032 Uiso calc R 1 . .
C C14a 0.2221(2) 0.3953(2) 0.18358(14) 0.0256(5) Uani d . 1 . .
C C15a 0.0881(2) 0.3626(2) 0.14060(15) 0.0274(5) Uani d . 1 . .
H H15a 0.0112 0.3697 0.1741 0.033 Uiso calc R 1 . .
C C16a 0.0669(2) 0.3200(2) 0.04959(15) 0.0266(5) Uani d . 1 . .
H H16a -0.0248 0.2977 0.0207 0.032 Uiso calc R 1 . .
O O14a 0.23190(17) 0.43446(17) 0.27326(10) 0.0320(4) Uani d . 1 . .
C C17a 0.3668(3) 0.4683(4) 0.32061(17) 0.0509(7) Uani d . 1 . .
H H17a 0.3959 0.3856 0.3137 0.076 Uiso calc R 1 . .
H H17b 0.3582 0.4921 0.3847 0.076 Uiso calc R 1 . .
H H17c 0.4390 0.5505 0.2959 0.076 Uiso calc R 1 . .
O O1b 0.33103(15) 0.89365(15) 0.58572(10) 0.0249(3) Uani d . 1 . .
P P2b 0.26816(6) 0.73662(6) 0.62048(4) 0.02184(13) Uani d . 1 . .
S S3b 0.05104(6) 0.66625(6) 0.59061(4) 0.02646(13) Uani d . 1 . .
C C4b 0.0279(2) 0.8259(2) 0.64340(15) 0.0277(5) Uani d . 1 . .
H H4b1 -0.0733 0.8152 0.6335 0.033 Uiso calc R 1 . .
H H4b2 0.0480 0.8318 0.7092 0.033 Uiso calc R 1 . .
C C5b 0.1228(2) 0.9638(2) 0.60826(13) 0.0236(4) Uani d . 1 . .
C C6b 0.2616(2) 0.9922(2) 0.58256(14) 0.0227(4) Uani d . 1 . .
C C7b 0.3455(2) 1.1212(2) 0.55097(15) 0.0275(5) Uani d . 1 . .
H H7b 0.4394 1.1363 0.5323 0.033 Uiso calc R 1 . .
C C8b 0.2900(3) 1.2277(2) 0.54712(16) 0.0325(5) Uani d . 1 . .
H H8b 0.3464 1.3171 0.5262 0.039 Uiso calc R 1 . .
C C9b 0.1529(3) 1.2042(2) 0.57358(15) 0.0316(5) Uani d . 1 . .
H H9b 0.1156 1.2779 0.5717 0.038 Uiso calc R 1 . .
C C10b 0.0702(2) 1.0739(2) 0.60266(14) 0.0280(5) Uani d . 1 . .
H H10b -0.0248 1.0582 0.6193 0.034 Uiso calc R 1 . .
S S21b 0.35029(6) 0.60954(6) 0.56361(4) 0.03111(14) Uani d . 1 . .
C C11b 0.2993(2) 0.7683(2) 0.74075(14) 0.0224(4) Uani d . 1 . .
C C12b 0.2885(2) 0.6534(2) 0.79025(15) 0.0278(5) Uani d . 1 . .
H H12b 0.2694 0.5616 0.7596 0.033 Uiso calc R 1 . .
C C13b 0.3052(2) 0.6707(2) 0.88353(15) 0.0274(5) Uani d . 1 . .
H H13b 0.2974 0.5916 0.9168 0.033 Uiso calc R 1 . .
C C14b 0.3335(2) 0.8054(2) 0.92778(14) 0.0251(5) Uani d . 1 . .
C C15b 0.3472(2) 0.9212(2) 0.87922(15) 0.0286(5) Uani d . 1 . .
H H15b 0.3687 1.0134 0.9099 0.034 Uiso calc R 1 . .
C C16b 0.3299(2) 0.9033(2) 0.78634(15) 0.0265(5) Uani d . 1 . .
H H16b 0.3387 0.9830 0.7534 0.032 Uiso calc R 1 . .
O O14b 0.34857(18) 0.83466(17) 1.01926(10) 0.0333(4) Uani d . 1 . .
C C17b 0.3349(3) 0.7191(3) 1.07348(15) 0.0344(5) Uani d . 1 . .
H H17d 0.2394 0.6441 1.0620 0.052 Uiso calc R 1 . .
H H17e 0.3481 0.7547 1.1374 0.052 Uiso calc R 1 . .
H H17f 0.4079 0.6794 1.0581 0.052 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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'
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
C6a O1a P2a . . 124.10(13) ?
O1a P2a C11a . . 99.46(9) ?
O1a P2a S21a . . 118.15(7) ?
C11a P2a S21a . . 114.65(7) ?
O1a P2a S3a . . 103.99(6) ?
C11a P2a S3a . . 109.24(7) ?
S21a P2a S3a . . 110.34(3) ?
C4a S3a P2a . . 98.13(8) ?
C5a C4a S3a . . 109.77(15) ?
C5a C4a H4a1 . . 109.7 ?
S3a C4a H4a1 . . 109.7 ?
C5a C4a H4a2 . . 109.7 ?
S3a C4a H4a2 . . 109.7 ?
H4a1 C4a H4a2 . . 108.2 ?
C6a C5a C10a . . 117.8(2) ?
C6a C5a C4a . . 119.70(19) ?
C10a C5a C4a . . 122.5(2) ?
C7a C6a C5a . . 123.1(2) ?
C7a C6a O1a . . 118.32(19) ?
C5a C6a O1a . . 118.51(19) ?
C6a C7a C8a . . 118.1(2) ?
C6a C7a H7a . . 121.0 ?
C8a C7a H7a . . 121.0 ?
C9a C8a C7a . . 120.3(2) ?
C9a C8a H8a . . 119.8 ?
C7a C8a H8a . . 119.8 ?
C8a C9a C10a . . 120.8(2) ?
C8a C9a H9a . . 119.6 ?
C10a C9a H9a . . 119.6 ?
C9a C10a C5a . . 120.0(2) ?
C9a C10a H10a . . 120.0 ?
C5a C10a H10a . . 120.0 ?
C12a C11a C16a . . 118.58(19) ?
C12a C11a P2a . . 119.61(16) ?
C16a C11a P2a . . 121.64(16) ?
C13a C12a C11a . . 121.5(2) ?
C13a C12a H12a . . 119.2 ?
C11a C12a H12a . . 119.2 ?
C12a C13a C14a . . 119.1(2) ?
C12a C13a H13a . . 120.5 ?
C14a C13a H13a . . 120.5 ?
O14a C14a C13a . . 124.18(19) ?
O14a C14a C15a . . 115.77(19) ?
C13a C14a C15a . . 120.05(19) ?
C16a C15a C14a . . 120.14(19) ?
C16a C15a H15a . . 119.9 ?
C14a C15a H15a . . 119.9 ?
C15a C16a C11a . . 120.6(2) ?
C15a C16a H16a . . 119.7 ?
C11a C16a H16a . . 119.7 ?
C14a O14a C17a . . 117.98(18) ?
O14a C17a H17a . . 109.5 ?
O14a C17a H17b . . 109.5 ?
H17a C17a H17b . . 109.5 ?
O14a C17a H17c . . 109.5 ?
H17a C17a H17c . . 109.5 ?
H17b C17a H17c . . 109.5 ?
C6b O1b P2b . . 127.23(13) ?
O1b P2b C11b . . 104.09(9) ?
O1b P2b S21b . . 112.57(6) ?
C11b P2b S21b . . 114.84(7) ?
O1b P2b S3b . . 104.42(6) ?
C11b P2b S3b . . 108.63(7) ?
S21b P2b S3b . . 111.54(3) ?
C4b S3b P2b . . 95.79(8) ?
C5b C4b S3b . . 113.98(15) ?
C5b C4b H4b1 . . 108.8 ?
S3b C4b H4b1 . . 108.8 ?
C5b C4b H4b2 . . 108.8 ?
S3b C4b H4b2 . . 108.8 ?
H4b1 C4b H4b2 . . 107.7 ?
C6b C5b C10b . . 116.7(2) ?
C6b C5b C4b . . 124.61(18) ?
C10b C5b C4b . . 118.6(2) ?
C5b C6b C7b . . 122.63(19) ?
C5b C6b O1b . . 123.69(19) ?
C7b C6b O1b . . 113.68(18) ?
C8b C7b C6b . . 118.9(2) ?
C8b C7b H7b . . 120.6 ?
C6b C7b H7b . . 120.6 ?
C9b C8b C7b . . 120.1(2) ?
C9b C8b H8b . . 119.9 ?
C7b C8b H8b . . 119.9 ?
C10b C9b C8b . . 120.0(2) ?
C10b C9b H9b . . 120.0 ?
C8b C9b H9b . . 120.0 ?
C9b C10b C5b . . 121.6(2) ?
C9b C10b H10b . . 119.2 ?
C5b C10b H10b . . 119.2 ?
C12b C11b C16b . . 119.02(19) ?
C12b C11b P2b . . 118.69(16) ?
C16b C11b P2b . . 122.27(16) ?
C13b C12b C11b . . 121.0(2) ?
C13b C12b H12b . . 119.5 ?
C11b C12b H12b . . 119.5 ?
C12b C13b C14b . . 119.1(2) ?
C12b C13b H13b . . 120.4 ?
C14b C13b H13b . . 120.4 ?
O14b C14b C15b . . 115.25(19) ?
O14b C14b C13b . . 124.3(2) ?
C15b C14b C13b . . 120.4(2) ?
C16b C15b C14b . . 120.3(2) ?
C16b C15b H15b . . 119.9 ?
C14b C15b H15b . . 119.9 ?
C15b C16b C11b . . 120.2(2) ?
C15b C16b H16b . . 119.9 ?
C11b C16b H16b . . 119.9 ?
C14b O14b C17b . . 117.99(17) ?
O14b C17b H17d . . 109.5 ?
O14b C17b H17e . . 109.5 ?
H17d C17b H17e . . 109.5 ?
O14b C17b H17f . . 109.5 ?
H17d C17b H17f . . 109.5 ?
H17e C17b H17f . . 109.5 ?
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
O1a C6a . 1.404(3) ?
O1a P2a . 1.6119(15) ?
P2a C11a . 1.794(2) ?
P2a S21a . 1.9219(8) ?
P2a S3a . 2.0766(8) ?
S3a C4a . 1.835(2) ?
C4a C5a . 1.497(3) ?
C4a H4a1 . 0.9900 ?
C4a H4a2 . 0.9900 ?
C5a C6a . 1.385(3) ?
C5a C10a . 1.396(3) ?
C6a C7a . 1.375(3) ?
C7a C8a . 1.392(3) ?
C7a H7a . 0.9500 ?
C8a C9a . 1.375(4) ?
C8a H8a . 0.9500 ?
C9a C10a . 1.386(4) ?
C9a H9a . 0.9500 ?
C10a H10a . 0.9500 ?
C11a C12a . 1.389(3) ?
C11a C16a . 1.398(3) ?
C12a C13a . 1.385(3) ?
C12a H12a . 0.9500 ?
C13a C14a . 1.393(3) ?
C13a H13a . 0.9500 ?
C14a O14a . 1.355(3) ?
C14a C15a . 1.393(3) ?
C15a C16a . 1.378(3) ?
C15a H15a . 0.9500 ?
C16a H16a . 0.9500 ?
O14a C17a . 1.428(3) ?
C17a H17a . 0.9800 ?
C17a H17b . 0.9800 ?
C17a H17c . 0.9800 ?
O1b C6b . 1.412(2) ?
O1b P2b . 1.6033(15) ?
P2b C11b . 1.796(2) ?
P2b S21b . 1.9197(7) ?
P2b S3b . 2.0586(8) ?
S3b C4b . 1.831(2) ?
C4b C5b . 1.505(3) ?
C4b H4b1 . 0.9900 ?
C4b H4b2 . 0.9900 ?
C5b C6b . 1.385(3) ?
C5b C10b . 1.401(3) ?
C6b C7b . 1.386(3) ?
C7b C8b . 1.385(3) ?
C7b H7b . 0.9500 ?
C8b C9b . 1.380(3) ?
C8b H8b . 0.9500 ?
C9b C10b . 1.377(3) ?
C9b H9b . 0.9500 ?
C10b H10b . 0.9500 ?
C11b C12b . 1.392(3) ?
C11b C16b . 1.396(3) ?
C12b C13b . 1.386(3) ?
C12b H12b . 0.9500 ?
C13b C14b . 1.390(3) ?
C13b H13b . 0.9500 ?
C14b O14b . 1.365(3) ?
C14b C15b . 1.384(3) ?
C15b C16b . 1.380(3) ?
C15b H15b . 0.9500 ?
C16b H16b . 0.9500 ?
O14b C17b . 1.434(3) ?
C17b H17d . 0.9800 ?
C17b H17e . 0.9800 ?
C17b H17f . 0.9800 ?
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
C6a O1a P2a C11a . . . . -146.02(17) ?
C6a O1a P2a S21a . . . . 89.32(17) ?
C6a O1a P2a S3a . . . . -33.33(17) ?
O1a P2a S3a C4a . . . . -19.97(10) ?
C11a P2a S3a C4a . . . . 85.47(11) ?
S21a P2a S3a C4a . . . . -147.62(8) ?
P2a S3a C4a C5a . . . . 59.70(15) ?
S3a C4a C5a C6a . . . . -55.1(2) ?
S3a C4a C5a C10a . . . . 124.4(2) ?
C10a C5a C6a C7a . . . . 0.1(3) ?
C4a C5a C6a C7a . . . . 179.6(2) ?
C10a C5a C6a O1a . . . . 176.18(19) ?
C4a C5a C6a O1a . . . . -4.2(3) ?
P2a O1a C6a C7a . . . . -128.39(18) ?
P2a O1a C6a C5a . . . . 55.3(2) ?
C5a C6a C7a C8a . . . . 0.6(3) ?
O1a C6a C7a C8a . . . . -175.56(19) ?
C6a C7a C8a C9a . . . . -0.8(3) ?
C7a C8a C9a C10a . . . . 0.4(4) ?
C8a C9a C10a C5a . . . . 0.3(4) ?
C6a C5a C10a C9a . . . . -0.5(3) ?
C4a C5a C10a C9a . . . . 180.0(2) ?
O1a P2a C11a C12a . . . . -150.77(17) ?
S21a P2a C11a C12a . . . . -23.7(2) ?
S3a P2a C11a C12a . . . . 100.70(17) ?
O1a P2a C11a C16a . . . . 33.9(2) ?
S21a P2a C11a C16a . . . . 160.92(16) ?
S3a P2a C11a C16a . . . . -74.66(19) ?
C16a C11a C12a C13a . . . . 0.6(3) ?
P2a C11a C12a C13a . . . . -174.86(17) ?
C11a C12a C13a C14a . . . . 0.3(3) ?
C12a C13a C14a O14a . . . . 179.2(2) ?
C12a C13a C14a C15a . . . . -1.1(3) ?
O14a C14a C15a C16a . . . . -179.2(2) ?
C13a C14a C15a C16a . . . . 1.1(3) ?
C14a C15a C16a C11a . . . . -0.1(3) ?
C12a C11a C16a C15a . . . . -0.7(3) ?
P2a C11a C16a C15a . . . . 174.71(17) ?
C13a C14a O14a C17a . . . . -0.6(3) ?
C15a C14a O14a C17a . . . . 179.7(2) ?
C6b O1b P2b C11b . . . . -82.72(17) ?
C6b O1b P2b S21b . . . . 152.30(14) ?
C6b O1b P2b S3b . . . . 31.14(17) ?
O1b P2b S3b C4b . . . . -50.90(9) ?
C11b P2b S3b C4b . . . . 59.70(10) ?
S21b P2b S3b C4b . . . . -172.74(8) ?
P2b S3b C4b C5b . . . . 55.70(16) ?
S3b C4b C5b C6b . . . . -35.7(3) ?
S3b C4b C5b C10b . . . . 145.92(17) ?
C10b C5b C6b C7b . . . . -1.2(3) ?
C4b C5b C6b C7b . . . . -179.7(2) ?
C10b C5b C6b O1b . . . . 178.88(18) ?
C4b C5b C6b O1b . . . . 0.4(3) ?
P2b O1b C6b C5b . . . . -1.6(3) ?
P2b O1b C6b C7b . . . . 178.51(15) ?
C5b C6b C7b C8b . . . . 1.8(3) ?
O1b C6b C7b C8b . . . . -178.33(18) ?
C6b C7b C8b C9b . . . . -0.6(3) ?
C7b C8b C9b C10b . . . . -0.9(3) ?
C8b C9b C10b C5b . . . . 1.5(3) ?
C6b C5b C10b C9b . . . . -0.4(3) ?
C4b C5b C10b C9b . . . . 178.1(2) ?
O1b P2b C11b C12b . . . . -164.91(16) ?
S21b P2b C11b C12b . . . . -41.39(19) ?
S3b P2b C11b C12b . . . . 84.27(17) ?
O1b P2b C11b C16b . . . . 16.9(2) ?
S21b P2b C11b C16b . . . . 140.42(16) ?
S3b P2b C11b C16b . . . . -93.92(18) ?
C16b C11b C12b C13b . . . . 1.1(3) ?
P2b C11b C12b C13b . . . . -177.12(17) ?
C11b C12b C13b C14b . . . . -0.2(3) ?
C12b C13b C14b O14b . . . . 178.4(2) ?
C12b C13b C14b C15b . . . . -1.1(3) ?
O14b C14b C15b C16b . . . . -178.10(19) ?
C13b C14b C15b C16b . . . . 1.4(3) ?
C14b C15b C16b C11b . . . . -0.4(3) ?
C12b C11b C16b C15b . . . . -0.8(3) ?
P2b C11b C16b C15b . . . . 177.37(17) ?
C15b C14b O14b C17b . . . . 179.73(19) ?
C13b C14b O14b C17b . . . . 0.2(3) ?
