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#$Date: 2021-01-07 06:38:10 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127466.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_7127466
loop_
_publ_author_name
'Wang, Ali'
'Xie, Xin'
'Zhang, Chunli'
'Liu, Yuanhong'
_publ_section_title
;
 Gold/Lewis acid catalyzed oxidative cyclization involving activation of
 nitriles.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15581
_journal_page_last               15584
_journal_paper_doi               10.1039/d0cc06875f
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C15 H11 N O3 S'
_chemical_formula_weight         285.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-05-30 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2100(8)
_cell_length_b                   5.4630(3)
_cell_length_c                   30.5412(19)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.637
_cell_measurement_theta_min      5.200
_cell_volume                     2704.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22708
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.600
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
; 
 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1096P)²+0.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                4324
_reflns_number_total             5161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06875f2.cif
_cod_data_source_block           mo_d8v20111_0m
_cod_depositor_comments
'Adding full bibliography for 7127464--7127466.cif.'
_cod_database_code               7127466
_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   0.710
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.63086(10) 0.3650(3) 0.68417(6) 0.0738(5) Uani 1 1 d D . . . .
S2 S 0.47493(12) 0.1319(4) 0.31245(6) 0.0845(6) Uani 1 1 d D . . . .
O1 O 0.6271(2) 0.0387(8) 0.61374(15) 0.0679(11) Uani 1 1 d . . . . .
O2 O 0.5842(3) -0.1902(9) 0.54756(15) 0.0742(12) Uani 1 1 d . . . . .
H2 H 0.6025 -0.2086 0.5724 0.111 Uiso 1 1 calc R U . . .
O3 O 0.3731(2) 0.0593(7) 0.63977(14) 0.0559(9) Uani 1 1 d . . . . .
N1 N 0.3241(4) 0.4464(13) 0.7227(2) 0.0867(18) Uani 1 1 d . . . . .
C1 C 0.5933(4) 0.6170(11) 0.7075(2) 0.0642(15) Uani 1 1 d . . . . .
H1 H 0.6165 0.6890 0.7322 0.077 Uiso 1 1 calc R U . . .
C2 C 0.5264(4) 0.7057(11) 0.6872(2) 0.0679(16) Uani 1 1 d . . . . .
H2A H 0.4996 0.8457 0.6970 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4975(3) 0.5701(7) 0.64840(16) 0.0424(10) Uani 1 1 d D . . . .
H3 H 0.4534 0.6066 0.6301 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5557(3) 0.3618(8) 0.64555(17) 0.0464(11) Uani 1 1 d D . . . .
C5 C 0.5616(3) 0.1652(9) 0.61290(18) 0.0490(11) Uani 1 1 d . . . . .
C6 C 0.5000(3) 0.1182(9) 0.57999(17) 0.0462(11) Uani 1 1 d . . . . .
C7 C 0.5179(3) -0.0584(11) 0.54914(19) 0.0572(13) Uani 1 1 d . . . . .
H7 H 0.4787 -0.0854 0.5275 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4209(3) 0.2519(9) 0.57584(17) 0.0451(10) Uani 1 1 d . . . . .
C9 C 0.4081(4) 0.4105(10) 0.54144(19) 0.0601(14) Uani 1 1 d . . . . .
H9 H 0.4490 0.4284 0.5203 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3359(4) 0.5437(13) 0.5375(2) 0.0720(17) Uani 1 1 d . . . . .
H10 H 0.3292 0.6514 0.5142 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2746(4) 0.5179(12) 0.5677(2) 0.0728(18) Uani 1 1 d . . . . .
H11 H 0.2262 0.6083 0.5652 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2847(3) 0.3552(10) 0.6024(2) 0.0603(14) Uani 1 1 d . . . . .
H12 H 0.2427 0.3356 0.6228 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3570(3) 0.2225(9) 0.60668(18) 0.0482(12) Uani 1 1 d . . . . .
C14 C 0.3160(3) 0.0490(11) 0.6761(2) 0.0654(16) Uani 1 1 d . . . . .
H14A H 0.2604 0.0274 0.6650 0.079 Uiso 1 1 calc R U . . .
H14B H 0.3292 -0.0909 0.6943 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3196(3) 0.2689(13) 0.7021(2) 0.0634(15) Uani 1 1 d . . . . .
O4 O 0.4710(2) 0.4506(8) 0.38520(14) 0.0630(10) Uani 1 1 d . . . . .
O5 O 0.5116(3) 0.6757(9) 0.45189(15) 0.0735(12) Uani 1 1 d . . . . .
H5 H 0.4826 0.6389 0.4309 0.110 Uiso 1 1 calc R U . . .
O6 O 0.7234(2) 0.4282(7) 0.36085(12) 0.0551(9) Uani 1 1 d . . . . .
N2 N 0.7836(4) 0.0599(13) 0.2769(2) 0.0864(18) Uani 1 1 d . . . . .
C16 C 0.5128(4) -0.1233(12) 0.2904(2) 0.0700(17) Uani 1 1 d . . . . .
H16 H 0.4920 -0.1935 0.2650 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5764(4) -0.2180(10) 0.3130(2) 0.0605(13) Uani 1 1 d . . . . .
H17 H 0.6032 -0.3603 0.3042 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6008(3) -0.0850(8) 0.35196(15) 0.0396(9) Uani 1 1 d D . . . .
H18 H 0.6428 -0.1251 0.3714 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5446(3) 0.1283(9) 0.35418(16) 0.0444(11) Uani 1 1 d D . . . .
C20 C 0.5370(3) 0.3205(9) 0.38655(18) 0.0465(11) Uani 1 1 d . . . . .
C21 C 0.5960(3) 0.3689(9) 0.42013(16) 0.0459(11) Uani 1 1 d . . . . .
C22 C 0.5788(4) 0.5437(11) 0.4513(2) 0.0585(13) Uani 1 1 d . . . . .
H22 H 0.616(4) 0.561(11) 0.483(2) 0.070 Uiso 1 1 d . U . . .
C23 C 0.6762(3) 0.2348(9) 0.42448(15) 0.0433(10) Uani 1 1 d . . . . .
C24 C 0.6894(4) 0.0773(10) 0.45937(18) 0.0573(13) Uani 1 1 d . . . . .
H24 H 0.6481 0.0563 0.4802 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7623(4) -0.0481(12) 0.4637(2) 0.0719(17) Uani 1 1 d . . . . .
H25 H 0.7695 -0.1534 0.4873 0.086 Uiso 1 1 calc R U . . .
C26 C 0.8228(4) -0.0210(12) 0.4345(2) 0.0708(17) Uani 1 1 d . . . . .
H26 H 0.8720 -0.1064 0.4381 0.085 Uiso 1 1 calc R U . . .
C27 C 0.8128(3) 0.1364(10) 0.3982(2) 0.0593(14) Uani 1 1 d . . . . .
H27 H 0.8543 0.1524 0.3774 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7404(3) 0.2652(9) 0.39448(17) 0.0459(11) Uani 1 1 d . . . . .
C29 C 0.7819(4) 0.4479(11) 0.3267(2) 0.0618(15) Uani 1 1 d . . . . .
H29A H 0.8364 0.4696 0.3393 0.074 Uiso 1 1 calc R U . . .
H29B H 0.7696 0.5917 0.3093 0.074 Uiso 1 1 calc R U . . .
C30 C 0.7825(4) 0.2306(13) 0.2981(2) 0.0615(15) 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'
S S 0.1246 0.1234 '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
C1 S1 C4 92.5(3) . . ?
C16 S2 C19 92.8(3) . . ?
C7 O2 H2 109.5 . . ?
C13 O3 C14 118.0(4) . . ?
C2 C1 S1 113.3(5) . . ?
C2 C1 H1 123.4 . . ?
S1 C1 H1 123.4 . . ?
C1 C2 C3 116.6(5) . . ?
C1 C2 H2A 121.7 . . ?
C3 C2 H2A 121.7 . . ?
C2 C3 C4 103.4(4) . . ?
C2 C3 H3 128.3 . . ?
C4 C3 H3 128.3 . . ?
C5 C4 C3 130.0(4) . . ?
C5 C4 S1 115.7(4) . . ?
C3 C4 S1 114.1(3) . . ?
O1 C5 C6 119.9(5) . . ?
O1 C5 C4 116.1(5) . . ?
C6 C5 C4 124.0(4) . . ?
C7 C6 C5 117.1(5) . . ?
C7 C6 C8 118.0(5) . . ?
C5 C6 C8 124.9(4) . . ?
O2 C7 C6 126.1(5) . . ?
O2 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 C13 118.1(5) . . ?
C9 C8 C6 120.4(5) . . ?
C13 C8 C6 121.5(5) . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O3 C13 C12 124.7(5) . . ?
O3 C13 C8 115.3(4) . . ?
C12 C13 C8 120.0(5) . . ?
C15 C14 O3 111.4(5) . . ?
C15 C14 H14A 109.3 . . ?
O3 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
O3 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N1 C15 C14 178.6(7) . . ?
C22 O5 H5 109.5 . . ?
C28 O6 C29 117.5(4) . . ?
C17 C16 S2 113.4(5) . . ?
C17 C16 H16 123.3 . . ?
S2 C16 H16 123.3 . . ?
C16 C17 C18 116.0(5) . . ?
C16 C17 H17 122.0 . . ?
C18 C17 H17 122.0 . . ?
C17 C18 C19 105.3(4) . . ?
C17 C18 H18 127.3 . . ?
C19 C18 H18 127.3 . . ?
C20 C19 C18 130.9(4) . . ?
C20 C19 S2 116.5(4) . . ?
C18 C19 S2 112.5(3) . . ?
O4 C20 C21 118.6(5) . . ?
O4 C20 C19 116.8(5) . . ?
C21 C20 C19 124.6(4) . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 C23 117.0(5) . . ?
C20 C21 C23 123.7(4) . . ?
O5 C22 C21 124.1(6) . . ?
O5 C22 H22 112(3) . . ?
C21 C22 H22 123(3) . . ?
C24 C23 C28 117.7(5) . . ?
C24 C23 C21 120.3(4) . . ?
C28 C23 C21 122.0(4) . . ?
C25 C24 C23 121.1(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 118.4(5) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 O6 124.1(5) . . ?
C27 C28 C23 121.4(5) . . ?
O6 C28 C23 114.5(4) . . ?
O6 C29 C30 112.3(5) . . ?
O6 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
O6 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
N2 C30 C29 178.3(7) . . ?
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
S1 C1 1.666(6) . ?
S1 C4 1.696(5) . ?
S2 C16 1.665(7) . ?
S2 C19 1.703(5) . ?
O1 C5 1.267(6) . ?
O2 C7 1.294(7) . ?
O2 H2 0.8200 . ?
O3 C13 1.373(6) . ?
O3 C14 1.444(7) . ?
N1 C15 1.159(9) . ?
C1 C2 1.341(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.473(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.481(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.468(7) . ?
C5 C6 1.440(7) . ?
C6 C7 1.380(7) . ?
C6 C8 1.481(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(8) . ?
C8 C13 1.409(7) . ?
C9 C10 1.383(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(8) . ?
C12 H12 0.9300 . ?
C14 C15 1.441(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O4 C20 1.284(6) . ?
O5 C22 1.306(7) . ?
O5 H5 0.8200 . ?
O6 C28 1.387(6) . ?
O6 C29 1.413(7) . ?
N2 C30 1.136(9) . ?
C16 C17 1.344(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.448(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.480(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.447(7) . ?
C20 C21 1.428(7) . ?
C21 C22 1.377(7) . ?
C21 C23 1.499(7) . ?
C22 H22 1.15(7) . ?
C23 C24 1.386(7) . ?
C23 C28 1.395(7) . ?
C24 C25 1.372(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.334(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.412(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(8) . ?
C27 H27 0.9300 . ?
C29 C30 1.474(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
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
C29 H29A O4 0.97 2.63 3.590(7) 170.6 3_565
C22 H22 O2 1.15(7) 2.44(6) 3.280(7) 128(4) 1_565
O5 H5 O4 0.82 1.75 2.469(6) 146.2 .
C14 H14B N1 0.97 2.67 3.590(9) 157.6 1_545
C1 H1 S2 0.93 3.03 3.657(7) 126.6 2_665
O2 H2 O1 0.82 1.89 2.476(6) 127.3 .
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
C4 S1 C1 C2 -1.2(6) . . . . ?
S1 C1 C2 C3 0.0(8) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C2 C3 C4 C5 -177.4(5) . . . . ?
C2 C3 C4 S1 -2.3(5) . . . . ?
C1 S1 C4 C5 178.0(4) . . . . ?
C1 S1 C4 C3 2.1(4) . . . . ?
C3 C4 C5 O1 166.6(5) . . . . ?
S1 C4 C5 O1 -8.4(6) . . . . ?
C3 C4 C5 C6 -10.8(8) . . . . ?
S1 C4 C5 C6 174.2(4) . . . . ?
O1 C5 C6 C7 -3.1(8) . . . . ?
C4 C5 C6 C7 174.1(5) . . . . ?
O1 C5 C6 C8 179.5(5) . . . . ?
C4 C5 C6 C8 -3.2(8) . . . . ?
C5 C6 C7 O2 1.7(8) . . . . ?
C8 C6 C7 O2 179.2(6) . . . . ?
C7 C6 C8 C9 -67.9(6) . . . . ?
C5 C6 C8 C9 109.4(6) . . . . ?
C7 C6 C8 C13 112.4(5) . . . . ?
C5 C6 C8 C13 -70.3(7) . . . . ?
C13 C8 C9 C10 1.9(8) . . . . ?
C6 C8 C9 C10 -177.9(5) . . . . ?
C8 C9 C10 C11 -1.0(10) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C14 O3 C13 C12 -9.1(7) . . . . ?
C14 O3 C13 C8 170.4(5) . . . . ?
C11 C12 C13 O3 179.6(5) . . . . ?
C11 C12 C13 C8 0.1(8) . . . . ?
C9 C8 C13 O3 179.0(4) . . . . ?
C6 C8 C13 O3 -1.2(7) . . . . ?
C9 C8 C13 C12 -1.4(7) . . . . ?
C6 C8 C13 C12 178.3(5) . . . . ?
C13 O3 C14 C15 -68.7(6) . . . . ?
C19 S2 C16 C17 0.5(6) . . . . ?
S2 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 177.2(5) . . . . ?
C17 C18 C19 S2 1.0(5) . . . . ?
C16 S2 C19 C20 -177.7(4) . . . . ?
C16 S2 C19 C18 -0.9(4) . . . . ?
C18 C19 C20 O4 -164.8(5) . . . . ?
S2 C19 C20 O4 11.3(6) . . . . ?
C18 C19 C20 C21 13.3(8) . . . . ?
S2 C19 C20 C21 -170.6(4) . . . . ?
O4 C20 C21 C22 3.4(8) . . . . ?
C19 C20 C21 C22 -174.6(5) . . . . ?
O4 C20 C21 C23 -178.3(5) . . . . ?
C19 C20 C21 C23 3.7(8) . . . . ?
C20 C21 C22 O5 -1.7(9) . . . . ?
C23 C21 C22 O5 179.9(5) . . . . ?
C22 C21 C23 C24 67.1(7) . . . . ?
C20 C21 C23 C24 -111.2(6) . . . . ?
C22 C21 C23 C28 -111.9(6) . . . . ?
C20 C21 C23 C28 69.8(7) . . . . ?
C28 C23 C24 C25 -1.4(8) . . . . ?
C21 C23 C24 C25 179.6(5) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
C24 C25 C26 C27 -0.5(10) . . . . ?
C25 C26 C27 C28 1.8(9) . . . . ?
C26 C27 C28 O6 179.0(5) . . . . ?
C26 C27 C28 C23 -2.9(8) . . . . ?
C29 O6 C28 C27 4.9(8) . . . . ?
C29 O6 C28 C23 -173.3(5) . . . . ?
C24 C23 C28 C27 2.7(7) . . . . ?
C21 C23 C28 C27 -178.3(5) . . . . ?
C24 C23 C28 O6 -179.0(4) . . . . ?
C21 C23 C28 O6 0.0(7) . . . . ?
C28 O6 C29 C30 72.0(6) . . . . ?
