#------------------------------------------------------------------------------
#$Date: 2022-08-05 01:09:22 +0300 (Fri, 05 Aug 2022) $
#$Revision: 277072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567425.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_1567425
loop_
_publ_author_name
'He, Fu-Sheng'
'Zhang, Chun'
'Jiang, Minghui'
'Lou, Lujun'
'Wu, Jie'
'Ye, Shengqing'
_publ_section_title
;
 Access to chiral β-sulfonyl carbonyl compounds via photoinduced
 organocatalytic asymmetric radical sulfonylation with sulfur dioxide
;
_journal_issue                   30
_journal_name_full               'Chemical Science'
_journal_page_first              8834
_journal_page_last               8839
_journal_paper_doi               10.1039/D2SC02497G
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C21 H24 O4 S'
_chemical_formula_sum            'C21 H24 O4 S'
_chemical_formula_weight         372.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2bpkrc
_audit_creation_date             2022-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.826(2)
_cell_length_b                   7.8223(13)
_cell_length_c                   12.199(2)
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.23
_cell_volume                     987.1(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5020
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.265
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0238 after correction.
The Ratio of minimum to maximum transmission is 0.8959.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1251 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_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)+(0.0566P)²+0.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                3059
_reflns_number_total             3237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02497g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'RM' was changed
to 'rm' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        987.0(3)
_cod_database_code               1567425
_shelx_shelxl_version_number     2014/7
_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_max   0.960
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C16(H16), C8(H8), C12(H12), C17(H17), C11(H11), C9(H9),
 C10(H10)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.51885(5) 0.65698(9) 0.67219(5) 0.03693(17) Uani 1 1 d . . . . .
O2 O 0.58980(17) 0.5385(3) 0.63883(18) 0.0514(5) Uani 1 1 d . . . . .
O1 O 0.5498(2) 0.8358(3) 0.67483(19) 0.0597(6) Uani 1 1 d . . . . .
O4 O 0.0850(3) 0.7061(4) -0.17418(18) 0.0821(9) Uani 1 1 d . . . . .
C13 C 0.3354(2) 0.6589(4) 0.43144(19) 0.0368(5) Uani 1 1 d . . . . .
H13A H 0.3977 0.7439 0.4370 0.044 Uiso 1 1 calc R . . . .
H13B H 0.3569 0.5519 0.4056 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2912(2) 0.4698(3) 0.5791(2) 0.0372(5) Uani 1 1 d . . . . .
O3 O 0.1233(2) 0.7607(5) 0.3625(2) 0.0875(9) Uani 1 1 d . . . . .
C6 C 0.3471(2) 0.6353(3) 0.5617(2) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.3016 0.7302 0.5759 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1719(2) 0.7124(3) 0.1988(2) 0.0396(6) Uani 1 1 d . . . . .
C20 C 0.2564(2) 0.6458(4) 0.1614(2) 0.0471(6) Uani 1 1 d . . . . .
H20 H 0.3355 0.6013 0.2209 0.057 Uiso 1 1 calc R . . . .
C19 C 0.2238(3) 0.6451(5) 0.0361(2) 0.0569(7) Uani 1 1 d . . . . .
H19 H 0.2808 0.5991 0.0118 0.068 Uiso 1 1 calc R . . . .
C16 C 0.0551(3) 0.7815(4) 0.1080(3) 0.0528(7) Uani 1 1 d . . . . .
H16 H -0.0020 0.8280 0.1320 0.063 Uiso 1 1 calc R . . . .
C8 C 0.1981(3) 0.4733(5) 0.6168(3) 0.0592(8) Uani 1 1 d . . . . .
H8 H 0.1696 0.5773 0.6313 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2022(3) 0.7139(4) 0.3333(3) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.5433(3) 0.5971(4) 0.8232(2) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.5159 0.4783 0.8206 0.050 Uiso 1 1 calc R . . . .
C12 C 0.3310(3) 0.3119(4) 0.5579(3) 0.0497(7) Uani 1 1 d . . . . .
H12 H 0.3927 0.3074 0.5315 0.060 Uiso 1 1 calc R . . . .
C4 C 0.4757(3) 0.7106(5) 0.8757(3) 0.0655(10) Uani 1 1 d . . . . .
H4A H 0.3929 0.6624 0.8579 0.079 Uiso 1 1 calc R . . . .
H4B H 0.4619 0.8247 0.8404 0.079 Uiso 1 1 calc R . . . .
C18 C 0.1064(3) 0.7129(4) -0.0537(2) 0.0526(7) Uani 1 1 d . . . . .
C1 C 0.6889(3) 0.6130(5) 0.9188(3) 0.0585(9) Uani 1 1 d . . . . .
H1A H 0.7366 0.5144 0.9152 0.070 Uiso 1 1 calc R . . . .
H1B H 0.7256 0.7157 0.9041 0.070 Uiso 1 1 calc R . . . .
C17 C 0.0226(3) 0.7821(4) -0.0176(3) 0.0576(8) Uani 1 1 d . . . . .
H17 H -0.0555 0.8290 -0.0771 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5691(4) 0.7144(6) 1.0177(3) 0.0799(12) Uani 1 1 d . . . . .
H3A H 0.5892 0.8317 1.0465 0.096 Uiso 1 1 calc R . . . .
H3B H 0.5298 0.6594 1.0621 0.096 Uiso 1 1 calc R . . . .
C11 C 0.2808(4) 0.1620(6) 0.5754(3) 0.0737(9) Uani 1 1 d . . . . .
H11 H 0.3092 0.0573 0.5618 0.088 Uiso 1 1 calc R . . . .
C9 C 0.1475(4) 0.3214(8) 0.6330(3) 0.0850(14) Uani 1 1 d . . . . .
H9 H 0.0847 0.3248 0.6579 0.102 Uiso 1 1 calc R . . . .
C2 C 0.6896(4) 0.6220(8) 1.0421(3) 0.0902(15) Uani 1 1 d . . . . .
H2A H 0.6905 0.5080 1.0737 0.108 Uiso 1 1 calc R . . . .
H2B H 0.7653 0.6833 1.1033 0.108 Uiso 1 1 calc R . . . .
C10 C 0.1881(4) 0.1676(8) 0.6132(3) 0.0929(15) Uani 1 1 d . . . . .
H10 H 0.1536 0.0668 0.6249 0.111 Uiso 1 1 calc R . . . .
C21 C -0.0376(5) 0.7676(9) -0.2712(3) 0.129(2) Uani 1 1 d . . . . .
H21A H -0.0458 0.7419 -0.3517 0.193 Uiso 1 1 calc GR . . . .
H21B H -0.0426 0.8890 -0.2630 0.193 Uiso 1 1 calc GR . . . .
H21C H -0.1062 0.7129 -0.2637 0.193 Uiso 1 1 calc GR . . . .
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'
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
O2 S1 O1 117.12(14) . . ?
O2 S1 C6 108.99(11) . . ?
O2 S1 C5 107.38(13) . . ?
O1 S1 C6 106.66(13) . . ?
O1 S1 C5 108.62(13) . . ?
C5 S1 C6 107.73(12) . . ?
C18 O4 C21 117.4(3) . . ?
H13A C13 H13B 107.8 . . ?
C6 C13 H13A 109.0 . . ?
C6 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C14 C13 C6 113.02(18) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 C12 118.4(3) . . ?
C12 C7 C6 121.6(2) . . ?
S1 C6 H6 108.0 . . ?
C13 C6 S1 105.25(15) . . ?
C13 C6 H6 108.0 . . ?
C7 C6 S1 112.46(16) . . ?
C7 C6 C13 114.9(2) . . ?
C7 C6 H6 108.0 . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 C14 122.3(2) . . ?
C16 C15 C14 119.1(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
O3 C14 C13 120.8(2) . . ?
O3 C14 C15 121.1(2) . . ?
C15 C14 C13 118.1(2) . . ?
S1 C5 H5 109.3 . . ?
C4 C5 S1 115.1(2) . . ?
C4 C5 H5 109.3 . . ?
C4 C5 C1 104.7(2) . . ?
C1 C5 S1 108.80(19) . . ?
C1 C5 H5 109.3 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C5 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C5 C4 C3 104.3(3) . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
O4 C18 C19 115.3(3) . . ?
O4 C18 C17 125.0(3) . . ?
C17 C18 C19 119.7(2) . . ?
C5 C1 H1A 111.2 . . ?
C5 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
C2 C1 C5 102.9(3) . . ?
C2 C1 H1A 111.2 . . ?
C2 C1 H1B 111.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 O2 1.4351(19) . ?
S1 O1 1.442(2) . ?
S1 C6 1.821(2) . ?
S1 C5 1.783(2) . ?
O4 C18 1.366(3) . ?
O4 C21 1.439(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C6 1.538(3) . ?
C13 C14 1.507(3) . ?
C7 C6 1.514(3) . ?
C7 C8 1.384(4) . ?
C7 C12 1.389(4) . ?
O3 C14 1.207(3) . ?
C6 H6 0.9800 . ?
C15 C20 1.386(4) . ?
C15 C16 1.394(4) . ?
C15 C14 1.500(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C5 H5 0.9800 . ?
C5 C4 1.529(4) . ?
C5 C1 1.547(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.538(5) . ?
C18 C17 1.376(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.501(5) . ?
C17 H17 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.494(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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
S1 C5 C4 C3 -145.3(2) . . . . ?
S1 C5 C1 C2 160.5(3) . . . . ?
O2 S1 C6 C13 -54.6(2) . . . . ?
O2 S1 C6 C7 71.18(19) . . . . ?
O2 S1 C5 C4 179.4(2) . . . . ?
O2 S1 C5 C1 62.3(2) . . . . ?
O1 S1 C6 C13 72.8(2) . . . . ?
O1 S1 C6 C7 -161.50(17) . . . . ?
O1 S1 C5 C4 51.9(3) . . . . ?
O1 S1 C5 C1 -65.3(2) . . . . ?
O4 C18 C17 C16 180.0(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C12 C11 C10 0.8(5) . . . . ?
C6 S1 C5 C4 -63.3(2) . . . . ?
C6 S1 C5 C1 179.56(19) . . . . ?
C6 C13 C14 O3 11.6(4) . . . . ?
C6 C13 C14 C15 -169.8(2) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C12 C11 179.2(3) . . . . ?
C15 C20 C19 C18 0.7(6) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
C20 C15 C14 C13 7.0(4) . . . . ?
C20 C15 C14 O3 -174.4(3) . . . . ?
C20 C19 C18 O4 179.7(3) . . . . ?
C20 C19 C18 C17 0.5(6) . . . . ?
C19 C18 C17 C16 -0.9(5) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
C16 C15 C14 C13 -172.5(3) . . . . ?
C16 C15 C14 O3 6.1(5) . . . . ?
C8 C7 C6 S1 115.3(2) . . . . ?
C8 C7 C6 C13 -124.4(3) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C14 C13 C6 S1 -157.4(2) . . . . ?
C14 C13 C6 C7 78.4(3) . . . . ?
C14 C15 C20 C19 179.2(3) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C5 S1 C6 C13 -170.77(19) . . . . ?
C5 S1 C6 C7 -45.0(2) . . . . ?
C5 C4 C3 C2 5.4(4) . . . . ?
C5 C1 C2 C3 -33.6(4) . . . . ?
C12 C7 C6 S1 -64.7(3) . . . . ?
C12 C7 C6 C13 55.6(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C12 C11 C10 C9 -0.1(6) . . . . ?
C4 C5 C1 C2 36.9(4) . . . . ?
C4 C3 C2 C1 17.9(5) . . . . ?
C1 C5 C4 C3 -25.9(3) . . . . ?
C21 O4 C18 C19 177.3(4) . . . . ?
C21 O4 C18 C17 -3.6(6) . . . . ?
