#------------------------------------------------------------------------------
#$Date: 2022-01-12 00:52:00 +0200 (Wed, 12 Jan 2022) $
#$Revision: 271987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129542.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_7129542
loop_
_publ_author_name
'Bhajammanavar, Vinod'
'Mallik, Sumitava'
'Choutipalli, Venkata Surya Kumar'
'Subramanian, Venkatesan'
'Baidya, Mahiuddin'
_publ_section_title
;
 Diastereoselective access to [4,4]-carbospirocycles: governance of
 thermodynamic enolates with organocatalyst in vinylogous cascade
 annulation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06544K
_journal_year                    2022
_chemical_formula_moiety         'C26 H22 N2 O2 S'
_chemical_formula_sum            'C26 H22 N2 O2 S'
_chemical_formula_weight         426.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.571(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4340(12)
_cell_length_b                   10.0679(10)
_cell_length_c                   19.338(2)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.16
_cell_volume                     2172.8(4)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker axs kappa apex2 Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.899
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0107(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0525
_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)+(0.0503P)²+0.3789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             4204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06544k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129542
_shelx_shelxl_version_number     2018/3
_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   0.949
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.2773(3) 0.7635(3) 0.53123(14) 0.0493(7) Uani 1 1 d . . . . .
C2 C 0.1829(3) 0.7568(3) 0.47198(16) 0.0658(9) Uani 1 1 d . . . . .
H2 H 0.193084 0.790211 0.428834 0.079 Uiso 1 1 calc R U . . .
C3 C 0.0750(3) 0.7015(3) 0.47660(18) 0.0704(10) Uani 1 1 d . . . . .
H3 H 0.012858 0.697875 0.436604 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0581(3) 0.6516(3) 0.53964(17) 0.0654(9) Uani 1 1 d . . . . .
H4 H -0.015294 0.614671 0.542448 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1498(3) 0.6563(3) 0.59855(15) 0.0527(8) Uani 1 1 d . . . . .
H5 H 0.137579 0.622261 0.641129 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2614(2) 0.7111(3) 0.59614(13) 0.0410(7) Uani 1 1 d . . . . .
C7 C 0.3599(2) 0.7071(2) 0.65750(13) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.4873(2) 0.7207(2) 0.64853(13) 0.0409(7) Uani 1 1 d . . . . .
H8 H 0.505957 0.643744 0.621851 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4989(3) 0.8451(3) 0.60618(14) 0.0514(8) Uani 1 1 d . . . . .
H9A H 0.582251 0.857457 0.604136 0.062 Uiso 1 1 calc R U . . .
H9B H 0.474250 0.921559 0.630012 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3580(2) 0.6930(2) 0.72678(13) 0.0398(7) Uani 1 1 d . . . . .
C11 C 0.4780(2) 0.6937(2) 0.77178(14) 0.0440(7) Uani 1 1 d . . . . .
C12 C 0.5673(2) 0.7145(2) 0.72416(13) 0.0388(6) Uani 1 1 d . . . . .
C13 C 0.6513(2) 0.8308(2) 0.75078(14) 0.0475(7) Uani 1 1 d . . . . .
H13A H 0.667256 0.881478 0.711168 0.057 Uiso 1 1 calc R U . . .
H13B H 0.615471 0.889480 0.780189 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7649(3) 0.7718(3) 0.79298(15) 0.0521(8) Uani 1 1 d . . . . .
C15 C 0.7741(2) 0.6249(3) 0.77628(14) 0.0447(7) Uani 1 1 d . . . . .
C16 C 0.6499(2) 0.5913(3) 0.73503(13) 0.0414(7) Uani 1 1 d . . . . .
C17 C 0.8658(3) 0.6051(3) 0.72902(15) 0.0597(8) Uani 1 1 d . . . . .
H17A H 0.943314 0.636917 0.754516 0.072 Uiso 1 1 calc R U . . .
H17B H 0.873382 0.510800 0.720794 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8341(3) 0.6750(3) 0.65815(18) 0.0586(8) Uani 1 1 d . . . . .
C19 C 0.8707(3) 0.8047(4) 0.6507(2) 0.0848(12) Uani 1 1 d . . . . .
H19 H 0.918871 0.848632 0.688740 0.102 Uiso 1 1 calc R U . . .
C20 C 0.8344(5) 0.8685(4) 0.5853(3) 0.1056(16) Uani 1 1 d . . . . .
H20 H 0.857210 0.955977 0.580095 0.127 Uiso 1 1 calc R U . . .
C21 C 0.7655(4) 0.8028(4) 0.5292(3) 0.0984(15) Uani 1 1 d . . . . .
H21 H 0.742557 0.846603 0.486020 0.118 Uiso 1 1 calc R U . . .
C22 C 0.7292(3) 0.6739(4) 0.53459(18) 0.0734(10) Uani 1 1 d . . . . .
C23 C 0.7652(3) 0.6109(3) 0.60011(16) 0.0605(9) Uani 1 1 d . . . . .
H23 H 0.742222 0.523391 0.604849 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6556(4) 0.6011(4) 0.47260(18) 0.1083(15) Uani 1 1 d . . . . .
H24A H 0.591281 0.657095 0.448919 0.162 Uiso 1 1 calc R U . . .
H24B H 0.623190 0.521984 0.488868 0.162 Uiso 1 1 calc R U . . .
H24C H 0.705122 0.577600 0.440270 0.162 Uiso 1 1 calc R U . . .
C25 C 0.8099(3) 0.5405(3) 0.84381(15) 0.0685(9) Uani 1 1 d . . . . .
H25A H 0.749642 0.548300 0.871224 0.103 Uiso 1 1 calc R U . . .
H25B H 0.885290 0.571193 0.871310 0.103 Uiso 1 1 calc R U . . .
H25C H 0.817213 0.449150 0.831066 0.103 Uiso 1 1 calc R U . . .
C26 C 0.2579(3) 0.6837(3) 0.75897(15) 0.0528(8) Uani 1 1 d . . . . .
N1 N 0.1839(3) 0.6750(3) 0.78990(14) 0.0828(9) Uani 1 1 d . . . . .
N2 N 0.5148(3) 0.6789(3) 0.83820(14) 0.0598(8) Uani 1 1 d . . . . .
O1 O 0.61637(17) 0.48208(18) 0.71354(10) 0.0551(6) Uani 1 1 d . . . . .
O2 O 0.8400(2) 0.8340(2) 0.83344(12) 0.0818(7) Uani 1 1 d . . . . .
S1 S 0.40942(8) 0.83587(9) 0.51775(4) 0.0706(3) Uani 1 1 d . . . . .
H2A H 0.458(3) 0.674(3) 0.8578(17) 0.078(13) Uiso 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
C2 C1 C6 119.2(3) . . ?
C2 C1 S1 115.9(2) . . ?
C6 C1 S1 124.9(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 120.9(2) . . ?
C1 C6 C7 120.8(2) . . ?
C10 C7 C6 129.6(2) . . ?
C10 C7 C8 110.3(2) . . ?
C6 C7 C8 120.1(2) . . ?
C7 C8 C9 109.7(2) . . ?
C7 C8 C12 105.9(2) . . ?
C9 C8 C12 116.1(2) . . ?
C7 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C12 C8 H8 108.3 . . ?
C8 C9 S1 111.89(18) . . ?
C8 C9 H9A 109.2 . . ?
S1 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
S1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C7 C10 C26 129.0(3) . . ?
C7 C10 C11 112.0(2) . . ?
C26 C10 C11 118.9(2) . . ?
N2 C11 C10 131.7(3) . . ?
N2 C11 C12 120.4(3) . . ?
C10 C11 C12 107.8(2) . . ?
C13 C12 C11 110.7(2) . . ?
C13 C12 C16 104.4(2) . . ?
C11 C12 C16 106.0(2) . . ?
C13 C12 C8 119.0(2) . . ?
C11 C12 C8 103.9(2) . . ?
C16 C12 C8 112.3(2) . . ?
C14 C13 C12 106.6(2) . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
O2 C14 C13 123.9(3) . . ?
O2 C14 C15 124.8(3) . . ?
C13 C14 C15 111.2(2) . . ?
C16 C15 C14 103.2(2) . . ?
C16 C15 C25 111.8(2) . . ?
C14 C15 C25 112.0(2) . . ?
C16 C15 C17 109.9(2) . . ?
C14 C15 C17 109.7(2) . . ?
C25 C15 C17 110.0(2) . . ?
O1 C16 C15 125.3(2) . . ?
O1 C16 C12 123.0(2) . . ?
C15 C16 C12 111.7(2) . . ?
C18 C17 C15 114.6(2) . . ?
C18 C17 H17A 108.6 . . ?
C15 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C15 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 C17 120.0(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.9(4) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 117.6(4) . . ?
C21 C22 C24 121.9(4) . . ?
C23 C22 C24 120.5(4) . . ?
C18 C23 C22 121.9(3) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C10 174.5(3) . . ?
C11 N2 H2A 111(2) . . ?
C1 S1 C9 102.24(13) . . ?
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
C1 C2 1.394(4) . ?
C1 C6 1.409(4) . ?
C1 S1 1.748(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(3) . ?
C7 C10 1.352(3) . ?
C7 C8 1.510(3) . ?
C8 C9 1.518(3) . ?
C8 C12 1.548(3) . ?
C8 H8 0.9800 . ?
C9 S1 1.794(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C26 1.420(4) . ?
C10 C11 1.456(4) . ?
C11 N2 1.270(3) . ?
C11 C12 1.531(4) . ?
C12 C13 1.531(3) . ?
C12 C16 1.546(3) . ?
C13 C14 1.499(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.204(3) . ?
C14 C15 1.522(4) . ?
C15 C16 1.508(4) . ?
C15 C25 1.537(4) . ?
C15 C17 1.546(4) . ?
C16 O1 1.208(3) . ?
C17 C18 1.513(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.383(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.398(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(4) . ?
C22 C24 1.498(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N1 1.141(4) . ?
N2 H2A 0.82(3) . ?
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
_geom_hbond_publ_flag
C2 H2 N1 0.93 2.69 3.590(4) 163.4 4_575 yes
C9 H9B N2 0.97 2.66 3.543(4) 151.5 2_656 yes
C2 H2 N1 0.93 2.69 3.590(4) 163.4 4_575 yes
C9 H9B N2 0.97 2.66 3.543(4) 151.5 2_656 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.8(4) . . . . ?
S1 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 -175.7(3) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
S1 C1 C6 C5 179.9(2) . . . . ?
C2 C1 C6 C7 175.3(2) . . . . ?
S1 C1 C6 C7 -3.6(4) . . . . ?
C5 C6 C7 C10 -21.9(4) . . . . ?
C1 C6 C7 C10 161.7(3) . . . . ?
C5 C6 C7 C8 158.5(2) . . . . ?
C1 C6 C7 C8 -17.8(4) . . . . ?
C10 C7 C8 C9 -126.6(2) . . . . ?
C6 C7 C8 C9 53.0(3) . . . . ?
C10 C7 C8 C12 -0.6(3) . . . . ?
C6 C7 C8 C12 179.0(2) . . . . ?
C7 C8 C9 S1 -63.8(3) . . . . ?
C12 C8 C9 S1 176.22(18) . . . . ?
C6 C7 C10 C26 -3.0(4) . . . . ?
C8 C7 C10 C26 176.6(3) . . . . ?
C6 C7 C10 C11 179.8(2) . . . . ?
C8 C7 C10 C11 -0.6(3) . . . . ?
C7 C10 C11 N2 -177.3(3) . . . . ?
C26 C10 C11 N2 5.1(4) . . . . ?
C7 C10 C11 C12 1.5(3) . . . . ?
C26 C10 C11 C12 -176.0(2) . . . . ?
N2 C11 C12 C13 -53.9(3) . . . . ?
C10 C11 C12 C13 127.1(2) . . . . ?
N2 C11 C12 C16 58.8(3) . . . . ?
C10 C11 C12 C16 -120.3(2) . . . . ?
N2 C11 C12 C8 177.2(2) . . . . ?
C10 C11 C12 C8 -1.8(3) . . . . ?
C7 C8 C12 C13 -122.2(2) . . . . ?
C9 C8 C12 C13 -0.2(3) . . . . ?
C7 C8 C12 C11 1.4(2) . . . . ?
C9 C8 C12 C11 123.4(2) . . . . ?
C7 C8 C12 C16 115.6(2) . . . . ?
C9 C8 C12 C16 -122.5(2) . . . . ?
C11 C12 C13 C14 98.3(2) . . . . ?
C16 C12 C13 C14 -15.4(3) . . . . ?
C8 C12 C13 C14 -141.5(2) . . . . ?
C12 C13 C14 O2 -163.9(3) . . . . ?
C12 C13 C14 C15 17.9(3) . . . . ?
O2 C14 C15 C16 169.5(3) . . . . ?
C13 C14 C15 C16 -12.2(3) . . . . ?
O2 C14 C15 C25 49.1(4) . . . . ?
C13 C14 C15 C25 -132.6(3) . . . . ?
O2 C14 C15 C17 -73.4(4) . . . . ?
C13 C14 C15 C17 104.9(3) . . . . ?
C14 C15 C16 O1 -177.0(2) . . . . ?
C25 C15 C16 O1 -56.4(4) . . . . ?
C17 C15 C16 O1 66.0(3) . . . . ?
C14 C15 C16 C12 2.0(3) . . . . ?
C25 C15 C16 C12 122.5(2) . . . . ?
C17 C15 C16 C12 -115.0(2) . . . . ?
C13 C12 C16 O1 -172.7(2) . . . . ?
C11 C12 C16 O1 70.3(3) . . . . ?
C8 C12 C16 O1 -42.5(3) . . . . ?
C13 C12 C16 C15 8.4(3) . . . . ?
C11 C12 C16 C15 -108.6(2) . . . . ?
C8 C12 C16 C15 138.6(2) . . . . ?
C16 C15 C17 C18 51.8(3) . . . . ?
C14 C15 C17 C18 -61.1(3) . . . . ?
C25 C15 C17 C18 175.3(3) . . . . ?
C15 C17 C18 C23 -89.4(3) . . . . ?
C15 C17 C18 C19 88.9(4) . . . . ?
C23 C18 C19 C20 1.7(5) . . . . ?
C17 C18 C19 C20 -176.6(3) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C24 -178.8(4) . . . . ?
C19 C18 C23 C22 -1.4(5) . . . . ?
C17 C18 C23 C22 176.9(3) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C24 C22 C23 C18 179.4(3) . . . . ?
C2 C1 S1 C9 172.9(2) . . . . ?
C6 C1 S1 C9 -8.1(3) . . . . ?
C8 C9 S1 C1 41.1(2) . . . . ?
