#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:03:13 +0300 (Wed, 05 May 2021) $
#$Revision: 264946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157951.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_7157951
loop_
_publ_author_name
'Li, Zhen'
'Vijaykumar, Gonela'
'Li, Xiangdong'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 5-(Diarylimino)- and 5-(sulfoximido)dibenzothiophenium triflates:
 syntheses and applications as electrophilic aminating reagents.
;
_journal_issue                   13
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2941
_journal_page_last               2948
_journal_paper_doi               10.1039/d1ob00285f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         '2(F6 Sb), C H2 Cl2, 2(C24 H18 N O S2)'
_chemical_formula_sum            'C49 H38 Cl2 F12 N2 O2 S4 Sb2'
_chemical_formula_weight         1357.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-18
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.5660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2412(3)
_cell_length_b                   17.5619(6)
_cell_length_c                   18.4820(5)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.509
_cell_measurement_theta_min      2.759
_cell_volume                     2637.73(15)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            161835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.518
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.1777
_exptl_absorpt_correction_T_min  0.1339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.7535.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Et2O'
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.198
_refine_diff_density_max         2.637
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8064
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+3.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7817
_reflns_number_total             8064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00285f2.cif
_cod_data_source_block           mo_0909_cg_0m
_cod_depositor_comments
'Adding full bibliography for 7157951--7157968.cif.'
_cod_database_code               7157951
_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_max   0.774
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C25 = Cl2-C25
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1, Cl2, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C25(0.5) H25A(0.5) H25B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Sb1 Sb -0.27749(2) 0.72663(2) 0.59857(2) 0.01972(5) Uani 1 1 d . . . . .
F1 F -0.07547(17) 0.70119(9) 0.57041(8) 0.0337(3) Uani 1 1 d . . . . .
F2 F -0.29173(19) 0.62827(8) 0.63659(7) 0.0337(3) Uani 1 1 d . . . . .
F3 F -0.17088(17) 0.75814(9) 0.69094(7) 0.0325(3) Uani 1 1 d . . . . .
F4 F -0.2630(2) 0.82443(8) 0.56091(9) 0.0421(4) Uani 1 1 d . . . . .
F5 F -0.38630(19) 0.69244(9) 0.50687(7) 0.0363(3) Uani 1 1 d . . . . .
F6 F -0.48201(16) 0.75150(9) 0.62403(8) 0.0338(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6351(3) 0.50100(10) 0.92325(10) 0.0619(4) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.9303(6) 0.5360(2) 1.0278(3) 0.219(4) Uani 0.5 1 d D U P A -1
C25 C 0.7265(15) 0.4919(6) 1.0131(4) 0.218(9) Uani 0.5 1 d D U P A -1
H25A H 0.736776 0.437323 1.026265 0.262 Uiso 0.5 1 calc R U P A -1
H25B H 0.656959 0.516609 1.045133 0.262 Uiso 0.5 1 calc R U P A -1
S1 S 0.10231(5) 0.60269(2) 0.69897(2) 0.01739(8) Uani 1 1 d . . . . .
S2 S 0.26539(5) 0.67093(2) 0.82125(2) 0.01696(8) Uani 1 1 d . . . . .
O1 O 0.16620(17) 0.65243(8) 0.87630(8) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.27634(18) 0.61130(9) 0.75835(9) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.1731(2) 0.56495(10) 0.62103(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.1176(2) 0.49041(10) 0.60650(10) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.0210(2) 0.46201(10) 0.66052(10) 0.0193(3) Uani 1 1 d . . . . .
C4 C 0.0113(2) 0.51462(10) 0.71626(10) 0.0191(3) Uani 1 1 d . . . . .
C5 C -0.0691(2) 0.50037(11) 0.77522(11) 0.0245(3) Uani 1 1 d . . . . .
H5 H -0.073646 0.537477 0.812230 0.029 Uiso 1 1 calc R U . . .
C6 C -0.1426(3) 0.42941(12) 0.77766(13) 0.0286(4) Uani 1 1 d . . . . .
H6 H -0.196882 0.416911 0.817602 0.034 Uiso 1 1 calc R U . . .
C7 C -0.1374(3) 0.37646(11) 0.72195(13) 0.0279(4) Uani 1 1 d . . . . .
H7 H -0.190144 0.328614 0.724153 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0568(2) 0.39195(11) 0.66324(11) 0.0245(4) Uani 1 1 d . . . . .
H8 H -0.054913 0.355323 0.625565 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1617(2) 0.45287(11) 0.54623(10) 0.0235(3) Uani 1 1 d . . . . .
H9 H 0.126217 0.402157 0.534864 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2587(2) 0.49088(12) 0.50301(11) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.289163 0.465607 0.461839 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3121(3) 0.56533(13) 0.51883(11) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.378831 0.589881 0.488599 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2685(2) 0.60404(11) 0.57863(11) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.302836 0.654964 0.589712 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2037(2) 0.76183(10) 0.78551(10) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.2468(2) 0.78584(11) 0.71959(11) 0.0232(3) Uani 1 1 d . . . . .
H14 H 0.306637 0.753311 0.692486 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2006(3) 0.85839(12) 0.69419(12) 0.0292(4) Uani 1 1 d . . . . .
H15 H 0.228151 0.875714 0.649061 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1144(3) 0.90563(12) 0.73449(13) 0.0304(4) Uani 1 1 d . . . . .
H16 H 0.083007 0.955149 0.716756 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0737(2) 0.88102(12) 0.80062(12) 0.0278(4) Uani 1 1 d . . . . .
H17 H 0.015001 0.913896 0.827910 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1182(2) 0.80849(11) 0.82715(11) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.091099 0.791295 0.872399 0.027 Uiso 1 1 calc R U . . .
C19 C 0.4735(2) 0.67906(10) 0.86073(10) 0.0182(3) Uani 1 1 d . . . . .
C20 C 0.5968(2) 0.67431(11) 0.81769(10) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.570841 0.664576 0.766510 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7585(2) 0.68422(12) 0.85177(11) 0.0244(3) Uani 1 1 d . . . . .
H21 H 0.845039 0.681225 0.823723 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7949(3) 0.69852(13) 0.92681(12) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.906122 0.704930 0.949656 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6700(3) 0.70347(14) 0.96845(11) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.696116 0.713505 1.019572 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5065(2) 0.69383(12) 0.93579(10) 0.0241(3) Uani 1 1 d . . . . .
H24 H 0.420067 0.697226 0.963839 0.029 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
F1 Sb1 F5 89.21(7) . . ?
F2 Sb1 F1 89.91(7) . . ?
F2 Sb1 F5 89.63(7) . . ?
F3 Sb1 F1 91.13(6) . . ?
F3 Sb1 F2 88.84(7) . . ?
F3 Sb1 F5 178.43(7) . . ?
F3 Sb1 F6 90.43(6) . . ?
F4 Sb1 F1 90.06(7) . . ?
F4 Sb1 F2 179.90(9) . . ?
F4 Sb1 F3 91.07(8) . . ?
F4 Sb1 F5 90.46(8) . . ?
F4 Sb1 F6 89.71(7) . . ?
F6 Sb1 F1 178.43(6) . . ?
F6 Sb1 F2 90.33(7) . . ?
F6 Sb1 F5 89.23(6) . . ?
Cl1 C25 Cl2 110.5(5) . . ?
Cl1 C25 H25A 109.6 . . ?
Cl1 C25 H25B 109.6 . . ?
Cl2 C25 H25A 109.6 . . ?
Cl2 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N1 S1 C1 101.93(8) . . ?
N1 S1 C4 107.76(8) . . ?
C1 S1 C4 91.51(9) . . ?
O1 S2 N1 118.56(9) . . ?
O1 S2 C13 107.74(9) . . ?
O1 S2 C19 110.73(9) . . ?
N1 S2 C13 111.82(9) . . ?
N1 S2 C19 100.88(8) . . ?
C19 S2 C13 106.40(8) . . ?
S2 N1 S1 113.46(9) . . ?
C2 C1 S1 111.44(14) . . ?
C12 C1 S1 124.82(15) . . ?
C12 C1 C2 123.74(17) . . ?
C1 C2 C3 112.69(15) . . ?
C9 C2 C1 118.42(18) . . ?
C9 C2 C3 128.88(17) . . ?
C4 C3 C2 112.46(16) . . ?
C8 C3 C2 129.18(17) . . ?
C8 C3 C4 118.35(18) . . ?
C3 C4 S1 111.53(13) . . ?
C5 C4 S1 124.78(14) . . ?
C5 C4 C3 123.57(17) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.04(18) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.48(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.59(18) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.5 . . ?
C7 C8 C3 118.95(18) . . ?
C7 C8 H8 120.5 . . ?
C2 C9 H9 120.6 . . ?
C10 C9 C2 118.90(18) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.39(18) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.60(19) . . ?
C12 C11 H11 119.7 . . ?
C1 C12 C11 116.95(18) . . ?
C1 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 S2 120.09(14) . . ?
C14 C13 C18 122.16(18) . . ?
C18 C13 S2 117.70(15) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.61(19) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.45(19) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.43(19) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.9 . . ?
C17 C18 C13 118.14(19) . . ?
C17 C18 H18 120.9 . . ?
C20 C19 S2 120.86(14) . . ?
C24 C19 S2 116.42(13) . . ?
C24 C19 C20 122.66(17) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.04(17) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.42(18) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.49(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.39(19) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 121.0 . . ?
C23 C24 C19 117.99(18) . . ?
C23 C24 H24 121.0 . . ?
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
Sb1 F1 1.8789(12) . ?
Sb1 F2 1.8758(13) . ?
Sb1 F3 1.8693(13) . ?
Sb1 F4 1.8645(14) . ?
Sb1 F5 1.8792(13) . ?
Sb1 F6 1.8753(13) . ?
Cl1 C25 1.712(6) . ?
Cl2 C25 1.828(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
S1 N1 1.6617(16) . ?
S1 C1 1.7703(18) . ?
S1 C4 1.7709(18) . ?
S2 O1 1.4441(14) . ?
S2 N1 1.5782(15) . ?
S2 C13 1.7697(19) . ?
S2 C19 1.7545(18) . ?
C1 C2 1.398(2) . ?
C1 C12 1.382(3) . ?
C2 C3 1.464(3) . ?
C2 C9 1.394(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.392(3) . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C24 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 H24 0.9500 . ?
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 C1 C2 C3 -2.04(18) . . . . ?
S1 C1 C2 C9 179.42(13) . . . . ?
S1 C1 C12 C11 -179.62(15) . . . . ?
S1 C4 C5 C6 175.91(15) . . . . ?
S2 C13 C14 C15 -178.10(15) . . . . ?
S2 C13 C18 C17 178.01(14) . . . . ?
S2 C19 C20 C21 177.48(15) . . . . ?
S2 C19 C24 C23 -177.64(17) . . . . ?
O1 S2 N1 S1 70.20(13) . . . . ?
O1 S2 C13 C14 -163.49(15) . . . . ?
O1 S2 C13 C18 19.28(17) . . . . ?
O1 S2 C19 C20 161.04(15) . . . . ?
O1 S2 C19 C24 -21.82(18) . . . . ?
N1 S1 C1 C2 112.97(13) . . . . ?
N1 S1 C1 C12 -68.16(18) . . . . ?
N1 S1 C4 C3 -108.88(13) . . . . ?
N1 S1 C4 C5 74.90(18) . . . . ?
N1 S2 C13 C14 -31.52(18) . . . . ?
N1 S2 C13 C18 151.25(14) . . . . ?
N1 S2 C19 C20 34.65(17) . . . . ?
N1 S2 C19 C24 -148.21(15) . . . . ?
C1 S1 N1 S2 158.04(10) . . . . ?
C1 S1 C4 C3 -5.84(14) . . . . ?
C1 S1 C4 C5 177.94(17) . . . . ?
C1 C2 C3 C4 -2.4(2) . . . . ?
C1 C2 C3 C8 178.36(18) . . . . ?
C1 C2 C9 C10 -0.1(3) . . . . ?
C2 C1 C12 C11 -0.9(3) . . . . ?
C2 C3 C4 S1 5.73(19) . . . . ?
C2 C3 C4 C5 -177.99(17) . . . . ?
C2 C3 C8 C7 177.66(18) . . . . ?
C2 C9 C10 C11 0.0(3) . . . . ?
C3 C2 C9 C10 -178.35(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 S1 N1 S2 -106.46(11) . . . . ?
C4 S1 C1 C2 4.45(13) . . . . ?
C4 S1 C1 C12 -176.67(17) . . . . ?
C4 C3 C8 C7 -1.5(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C8 C3 C4 S1 -174.94(14) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C9 C2 C3 C4 175.94(17) . . . . ?
C9 C2 C3 C8 -3.3(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C1 0.8(3) . . . . ?
C12 C1 C2 C3 179.07(17) . . . . ?
C12 C1 C2 C9 0.5(3) . . . . ?
C13 S2 N1 S1 -56.06(12) . . . . ?
C13 S2 C19 C20 -82.16(17) . . . . ?
C13 S2 C19 C24 94.98(16) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C19 S2 N1 S1 -168.80(10) . . . . ?
C19 S2 C13 C14 77.73(16) . . . . ?
C19 S2 C13 C18 -99.50(15) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
