#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:03:13 +0300 (Wed, 05 May 2021) $
#$Revision: 264946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157968.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_7157968
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         'C38 H26 F3 N O4 S5'
_chemical_formula_sum            'C38 H26 F3 N O4 S5'
_chemical_formula_weight         777.90
_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             2019-11-27
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.981(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0127(8)
_cell_length_b                   18.919(2)
_cell_length_c                   17.186(2)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.422
_cell_measurement_theta_min      2.485
_cell_volume                     3424.6(6)
_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 n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69718
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.153
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.5363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0702 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.9502. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Et2O'
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+3.2733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8771
_reflns_number_total             10273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00285f2.cif
_cod_data_source_block           mo_0869_cg_0m
_cod_depositor_comments
'Adding full bibliography for 7157951--7157968.cif.'
_cod_original_cell_volume        3424.5(6)
_cod_database_code               7157968
_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   0.929
_shelx_estimated_absorpt_t_min   0.902
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33-S4 \\sim C33-S5
 with sigma of 0.02
 C27-S4 \\sim C27-S5
 with sigma of 0.02
 S4-O5 \\sim S5-O4
 with sigma of 0.02
 C33-O5 \\sim C33-O4
 with sigma of 0.04
 C27-O5 \\sim C27-O4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S4 \\sim S5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Others
 Sof(S5)=Sof(O4)=1-FVAR(1)
 Sof(S4)=Sof(O5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_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
S1 S 1.20106(4) 0.59563(2) 0.84295(2) 0.02321(9) Uani 1 1 d . . . . .
S2 S 0.85670(4) 0.67644(2) 0.70708(2) 0.02269(9) Uani 1 1 d . . . . .
S3 S 0.54155(4) 0.67498(3) 0.65361(3) 0.03930(13) Uani 1 1 d . . . . .
S4 S 0.35791(11) 0.67299(11) 0.43531(9) 0.0374(4) Uani 0.751(5) 1 d D U P A 1
S5 S 0.3480(4) 0.69603(17) 0.4186(2) 0.0272(6) Uani 0.249(5) 1 d D U P A 2
S6 S 0.32735(5) 0.54019(3) 0.32080(3) 0.03491(11) Uani 1 1 d . . . . .
F1 F 1.38031(12) 0.53276(8) 0.95717(8) 0.0509(3) Uani 1 1 d . . . . .
F2 F 1.20571(14) 0.47386(7) 0.91711(8) 0.0493(3) Uani 1 1 d . . . . .
F3 F 1.32983(14) 0.47903(7) 0.84135(9) 0.0516(3) Uani 1 1 d . . . . .
O1 O 1.09743(12) 0.56805(7) 0.77792(7) 0.0301(3) Uani 1 1 d . . . . .
O2 O 1.16449(13) 0.62909(8) 0.90774(8) 0.0365(3) Uani 1 1 d . . . . .
O3 O 1.29708(12) 0.63250(8) 0.81684(9) 0.0341(3) Uani 1 1 d . . . . .
O4 O 0.3739(8) 0.6510(4) 0.4909(4) 0.055(2) Uani 0.249(5) 1 d D . P A 2
O5 O 0.3584(3) 0.74669(19) 0.4597(2) 0.1006(16) Uani 0.751(5) 1 d D . P A 1
N1 N 0.81910(13) 0.61485(8) 0.63054(8) 0.0245(3) Uani 1 1 d . . . . .
C1 C 1.28367(18) 0.51685(11) 0.89200(11) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.86594(14) 0.62483(8) 0.57019(9) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.82664(15) 0.57349(8) 0.50279(9) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.89915(16) 0.56388(9) 0.44913(10) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.971700 0.592561 0.453647 0.030 Uiso 1 1 calc R U . . .
C5 C 0.86481(17) 0.51209(10) 0.38892(10) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.914596 0.505019 0.352801 0.035 Uiso 1 1 calc R U . . .
C6 C 0.75790(19) 0.47094(10) 0.38182(11) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.735014 0.435482 0.340987 0.039 Uiso 1 1 calc R U . . .
C7 C 0.68411(19) 0.48120(10) 0.43399(11) 0.0326(4) Uani 1 1 d . . . . .
H7 H 0.610447 0.453192 0.428366 0.039 Uiso 1 1 calc R U . . .
C8 C 0.71787(17) 0.53227(9) 0.49424(10) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.667172 0.539347 0.529807 0.033 Uiso 1 1 calc R U . . .
C9 C 0.95447(14) 0.68326(8) 0.56512(9) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.91704(15) 0.73411(9) 0.50390(10) 0.0239(3) Uani 1 1 d . . . . .
H10 H 0.836103 0.730850 0.464621 0.029 Uiso 1 1 calc R U . . .
C11 C 0.99801(18) 0.78938(10) 0.50043(11) 0.0291(3) Uani 1 1 d . . . . .
H11 H 0.971503 0.824814 0.459832 0.035 Uiso 1 1 calc R U . . .
C12 C 1.11809(18) 0.79291(10) 0.55642(12) 0.0312(4) Uani 1 1 d . . . . .
H12 H 1.174080 0.830342 0.553474 0.037 Uiso 1 1 calc R U . . .
C13 C 1.15617(16) 0.74177(10) 0.61659(11) 0.0290(4) Uani 1 1 d . . . . .
H13 H 1.238709 0.744020 0.654192 0.035 Uiso 1 1 calc R U . . .
C14 C 1.07452(15) 0.68734(9) 0.62223(10) 0.0233(3) Uani 1 1 d . . . . .
H14 H 1.099905 0.653223 0.664437 0.028 Uiso 1 1 calc R U . . .
C15 C 0.77093(16) 0.64051(10) 0.76930(10) 0.0266(3) Uani 1 1 d . . . . .
C16 C 0.63791(16) 0.63950(10) 0.74519(11) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.57700(19) 0.60758(11) 0.79683(14) 0.0377(5) Uani 1 1 d . . . . .
H17 H 0.486908 0.606112 0.782024 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6478(2) 0.57813(12) 0.86942(14) 0.0430(5) Uani 1 1 d . . . . .
H18 H 0.605510 0.555665 0.903590 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7797(2) 0.58068(13) 0.89353(14) 0.0443(5) Uani 1 1 d . . . . .
H19 H 0.826707 0.560730 0.944071 0.053 Uiso 1 1 calc R U . . .
C20 C 0.84227(18) 0.61249(12) 0.84344(12) 0.0354(4) Uani 1 1 d . . . . .
H20 H 0.932334 0.615107 0.859486 0.042 Uiso 1 1 calc R U . . .
C21 C 0.76372(16) 0.75003(9) 0.66336(10) 0.0256(3) Uani 1 1 d . . . . .
C22 C 0.82932(19) 0.80954(10) 0.65053(11) 0.0313(4) Uani 1 1 d . . . . .
H22 H 0.919434 0.810708 0.669458 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7624(2) 0.86701(12) 0.61002(13) 0.0434(5) Uani 1 1 d . . . . .
H23 H 0.806418 0.907948 0.600967 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6316(3) 0.86472(14) 0.58277(14) 0.0520(6) Uani 1 1 d . . . . .
H24 H 0.586030 0.903937 0.553931 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5658(2) 0.80621(14) 0.59681(12) 0.0458(5) Uani 1 1 d . . . . .
H25 H 0.475604 0.805967 0.578401 0.055 Uiso 1 1 calc R U . . .
C26 C 0.63074(17) 0.74749(11) 0.63781(10) 0.0320(4) Uani 1 1 d . . . . .
C27 C 0.45672(17) 0.66542(11) 0.36924(11) 0.0304(4) Uani 1 1 d D . . . .
C28 C 0.54931(17) 0.71556(11) 0.36953(11) 0.0333(4) Uani 1 1 d . . . . .
H28 H 0.553498 0.758485 0.398891 0.040 Uiso 1 1 calc R U . . .
C29 C 0.63542(17) 0.70207(11) 0.32638(11) 0.0322(4) Uani 1 1 d . . . . .
H29 H 0.697984 0.736292 0.325214 0.039 Uiso 1 1 calc R U . . .
C30 C 0.63037(17) 0.63900(10) 0.28513(12) 0.0331(4) Uani 1 1 d . . . . .
H30 H 0.692238 0.629155 0.257971 0.040 Uiso 1 1 calc R U . . .
C31 C 0.53592(18) 0.58984(10) 0.28291(12) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.531569 0.547220 0.252987 0.038 Uiso 1 1 calc R U . . .
C32 C 0.44749(17) 0.60332(10) 0.32481(11) 0.0281(3) Uani 1 1 d . . . . .
C33 C 0.20879(17) 0.65876(10) 0.35891(11) 0.0297(4) Uani 1 1 d D . . . .
C34 C 0.19606(18) 0.59614(10) 0.31420(11) 0.0294(4) Uani 1 1 d . . . . .
C35 C 0.0773(2) 0.57809(13) 0.26314(13) 0.0423(5) Uani 1 1 d . . . . .
H35 H 0.066249 0.535538 0.232518 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0252(2) 0.62258(16) 0.25711(14) 0.0518(6) Uani 1 1 d . . . . .
H36 H -0.106726 0.609671 0.222981 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0105(2) 0.68546(14) 0.29999(14) 0.0458(5) Uani 1 1 d . . . . .
H37 H -0.081188 0.715953 0.294178 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1073(2) 0.70379(11) 0.35137(13) 0.0368(4) Uani 1 1 d . . . . .
H38 H 0.118272 0.746833 0.381093 0.044 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'
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'
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
O1 S1 O3 114.82(8) . . ?
O1 S1 C1 103.78(9) . . ?
O2 S1 O1 115.00(8) . . ?
O2 S1 O3 115.13(9) . . ?
O2 S1 C1 102.54(9) . . ?
O3 S1 C1 103.13(9) . . ?
N1 S2 O1 81.28(6) . . ?
N1 S2 C15 98.72(8) . . ?
N1 S2 C21 103.28(7) . . ?
C15 S2 O1 92.98(7) . . ?
C15 S2 C21 102.50(8) . . ?
C21 S2 O1 162.85(6) . . ?
C16 S3 O4 148.50(16) . . ?
C16 S3 O5 176.58(7) . . ?
C26 S3 O4 101.58(15) . . ?
C26 S3 O5 75.57(8) . . ?
C26 S3 C16 102.64(9) . . ?
O5 S4 C27 107.86(18) . . ?
O5 S4 C33 106.23(19) . . ?
C27 S4 C33 96.86(10) . . ?
O4 S5 C27 103.1(4) . . ?
O4 S5 C33 100.7(4) . . ?
C33 S5 C27 101.0(2) . . ?
C34 S6 C32 100.76(8) . . ?
S1 O1 S2 115.53(7) . . ?
S5 O4 S3 129.6(4) . . ?
S4 O5 S3 82.0(2) . . ?
C2 N1 S2 116.75(12) . . ?
F1 C1 S1 111.85(14) . . ?
F1 C1 F2 107.16(16) . . ?
F1 C1 F3 107.79(16) . . ?
F2 C1 S1 111.41(13) . . ?
F3 C1 S1 111.75(13) . . ?
F3 C1 F2 106.59(17) . . ?
N1 C2 C3 115.89(14) . . ?
N1 C2 C9 124.89(14) . . ?
C3 C2 C9 119.22(13) . . ?
C4 C3 C2 120.69(14) . . ?
C4 C3 C8 119.64(15) . . ?
C8 C3 C2 119.63(14) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.86(16) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.93(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.44(16) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.03(17) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.09(17) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C2 120.00(14) . . ?
C10 C9 C14 120.06(15) . . ?
C14 C9 C2 119.94(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.00(15) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.98(16) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.06(16) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.51(16) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.35(15) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 S2 121.78(14) . . ?
C20 C15 S2 116.38(13) . . ?
C20 C15 C16 121.83(16) . . ?
C15 C16 S3 124.49(14) . . ?
C17 C16 S3 117.30(14) . . ?
C17 C16 C15 118.21(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.95(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.38(18) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.89(18) . . ?
C19 C20 H20 120.6 . . ?
C22 C21 S2 116.34(14) . . ?
C22 C21 C26 121.48(18) . . ?
C26 C21 S2 122.05(15) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.48(19) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 S3 124.02(15) . . ?
C25 C26 S3 118.23(16) . . ?
C25 C26 C21 117.7(2) . . ?
C28 C27 S4 121.52(16) . . ?
C28 C27 S5 112.07(18) . . ?
C32 C27 S4 117.08(15) . . ?
C32 C27 S5 126.45(18) . . ?
C32 C27 C28 120.97(17) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.15(18) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.14(18) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.72(18) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.64(18) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 S6 121.77(14) . . ?
C27 C32 C31 119.27(17) . . ?
C31 C32 S6 118.95(15) . . ?
C34 C33 S4 116.89(16) . . ?
C34 C33 S5 127.03(19) . . ?
C38 C33 S4 121.17(16) . . ?
C38 C33 S5 110.96(19) . . ?
C38 C33 C34 121.55(18) . . ?
C33 C34 S6 121.57(14) . . ?
C35 C34 S6 119.67(16) . . ?
C35 C34 C33 118.75(19) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 119.2(2) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
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 O1 1.4418(13) . ?
S1 O2 1.4367(13) . ?
S1 O3 1.4432(13) . ?
S1 C1 1.820(2) . ?
S2 O1 3.2908(14) . ?
S2 N1 1.7149(14) . ?
S2 C15 1.7572(17) . ?
S2 C21 1.7612(18) . ?
S3 O4 2.902(7) . ?
S3 O5 3.618(5) . ?
S3 C16 1.755(2) . ?
S3 C26 1.754(2) . ?
S4 O5 1.455(3) . ?
S4 C27 1.793(2) . ?
S4 C33 1.798(2) . ?
S5 O4 1.464(7) . ?
S5 C27 1.755(4) . ?
S5 C33 1.727(4) . ?
S6 C32 1.7686(19) . ?
S6 C34 1.769(2) . ?
F1 C1 1.335(2) . ?
F2 C1 1.342(2) . ?
F3 C1 1.337(2) . ?
N1 C2 1.300(2) . ?
C2 C3 1.476(2) . ?
C2 C9 1.493(2) . ?
C3 C4 1.397(2) . ?
C3 C8 1.401(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C9 C14 1.400(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(2) . ?
C15 C20 1.392(3) . ?
C16 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.402(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.381(3) . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 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
S2 N1 C2 C3 -176.69(11) . . . . ?
S2 N1 C2 C9 3.4(2) . . . . ?
S2 C15 C16 S3 -1.7(2) . . . . ?
S2 C15 C16 C17 177.60(14) . . . . ?
S2 C15 C20 C19 -177.26(17) . . . . ?
S2 C21 C22 C23 174.38(14) . . . . ?
S2 C21 C26 S3 5.6(2) . . . . ?
S2 C21 C26 C25 -173.94(14) . . . . ?
S3 C16 C17 C18 179.41(16) . . . . ?
S4 C27 C28 C29 170.52(16) . . . . ?
S4 C27 C32 S6 9.6(2) . . . . ?
S4 C27 C32 C31 -169.72(15) . . . . ?
S4 C33 C34 S6 -9.7(2) . . . . ?
S4 C33 C34 C35 170.76(16) . . . . ?
S4 C33 C38 C37 -170.76(17) . . . . ?
S5 C27 C28 C29 -174.07(19) . . . . ?
S5 C27 C32 S6 -6.7(3) . . . . ?
S5 C27 C32 C31 174.0(2) . . . . ?
S5 C33 C34 S6 6.0(3) . . . . ?
S5 C33 C34 C35 -173.6(2) . . . . ?
S5 C33 C38 C37 174.55(19) . . . . ?
S6 C34 C35 C36 -179.02(17) . . . . ?
O1 S1 C1 F1 -176.88(13) . . . . ?
O1 S1 C1 F2 -56.97(15) . . . . ?
O1 S1 C1 F3 62.16(16) . . . . ?
O1 S2 N1 C2 -89.32(13) . . . . ?
O1 S2 C15 C16 -149.73(15) . . . . ?
O1 S2 C15 C20 29.65(15) . . . . ?
O1 S2 C21 C22 -9.8(3) . . . . ?
O1 S2 C21 C26 166.13(14) . . . . ?
O2 S1 O1 S2 47.95(10) . . . . ?
O2 S1 C1 F1 -56.87(15) . . . . ?
O2 S1 C1 F2 63.05(15) . . . . ?
O2 S1 C1 F3 -177.82(14) . . . . ?
O3 S1 O1 S2 -89.10(9) . . . . ?
O3 S1 C1 F1 63.04(15) . . . . ?
O3 S1 C1 F2 -177.04(13) . . . . ?
O3 S1 C1 F3 -57.91(16) . . . . ?
O4 S3 C16 C15 106.2(3) . . . . ?
O4 S3 C16 C17 -73.1(4) . . . . ?
O4 S3 C26 C21 -128.7(2) . . . . ?
O4 S3 C26 C25 50.8(2) . . . . ?
O4 S5 C27 C28 -112.7(3) . . . . ?
O4 S5 C27 C32 75.5(4) . . . . ?
O4 S5 C33 C34 -77.1(4) . . . . ?
O4 S5 C33 C38 110.7(4) . . . . ?
O5 S3 C26 C21 -146.01(16) . . . . ?
O5 S3 C26 C25 33.53(15) . . . . ?
O5 S4 C27 C28 21.4(3) . . . . ?
O5 S4 C27 C32 -166.1(2) . . . . ?
O5 S4 C33 C34 167.45(19) . . . . ?
O5 S4 C33 C38 -19.6(2) . . . . ?
N1 S2 C15 C16 -68.11(16) . . . . ?
N1 S2 C15 C20 111.27(16) . . . . ?
N1 S2 C21 C22 -113.45(13) . . . . ?
N1 S2 C21 C26 62.44(15) . . . . ?
N1 C2 C3 C4 -158.84(15) . . . . ?
N1 C2 C3 C8 19.0(2) . . . . ?
N1 C2 C9 C10 -116.49(18) . . . . ?
N1 C2 C9 C14 62.9(2) . . . . ?
C1 S1 O1 S2 159.11(7) . . . . ?
C2 C3 C4 C5 176.07(15) . . . . ?
C2 C3 C8 C7 -176.41(16) . . . . ?
C2 C9 C10 C11 178.37(15) . . . . ?
C2 C9 C14 C13 179.69(15) . . . . ?
C3 C2 C9 C10 63.6(2) . . . . ?
C3 C2 C9 C14 -116.99(17) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C3 C8 C7 1.4(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C8 C3 C4 C5 -1.8(2) . . . . ?
C9 C2 C3 C4 21.1(2) . . . . ?
C9 C2 C3 C8 -161.08(15) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C10 C9 C14 C13 -0.9(2) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C9 1.9(3) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C15 S2 N1 C2 178.98(13) . . . . ?
C15 S2 C21 C22 144.31(13) . . . . ?
C15 S2 C21 C26 -39.80(15) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 S3 C26 C21 31.00(17) . . . . ?
C16 S3 C26 C25 -149.46(15) . . . . ?
C16 C15 C20 C19 2.1(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C20 C15 C16 S3 178.92(15) . . . . ?
C20 C15 C16 C17 -1.7(3) . . . . ?
C21 S2 N1 C2 73.84(14) . . . . ?
C21 S2 C15 C16 37.69(17) . . . . ?
C21 S2 C15 C20 -142.93(15) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C21 C26 S3 -178.72(13) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 S3 -179.98(16) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C26 S3 C16 C15 -33.18(18) . . . . ?
C26 S3 C16 C17 147.47(15) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
C27 S4 O5 S3 -109.73(11) . . . . ?
C27 S4 C33 C34 56.55(18) . . . . ?
C27 S4 C33 C38 -130.55(17) . . . . ?
C27 S5 O4 S3 93.1(5) . . . . ?
C27 S5 C33 C34 28.7(3) . . . . ?
C27 S5 C33 C38 -143.55(17) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C27 C32 S6 -177.85(14) . . . . ?
C28 C27 C32 C31 2.9(3) . . . . ?
C28 C29 C30 C31 3.1(3) . . . . ?
C29 C30 C31 C32 -2.0(3) . . . . ?
C30 C31 C32 S6 179.68(14) . . . . ?
C30 C31 C32 C27 -1.0(3) . . . . ?
C32 S6 C34 C33 -39.52(16) . . . . ?
C32 S6 C34 C35 140.05(16) . . . . ?
C32 C27 C28 C29 -1.7(3) . . . . ?
C33 S4 O5 S3 147.30(10) . . . . ?
C33 S4 C27 C28 130.90(17) . . . . ?
C33 S4 C27 C32 -56.56(19) . . . . ?
C33 S5 O4 S3 -162.8(4) . . . . ?
C33 S5 C27 C28 143.50(17) . . . . ?
C33 S5 C27 C32 -28.3(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 S6 C32 C27 39.75(16) . . . . ?
C34 S6 C32 C31 -140.96(15) . . . . ?
C34 C33 C38 C37 1.8(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?
C38 C33 C34 S6 177.45(14) . . . . ?
C38 C33 C34 C35 -2.1(3) . . . . ?
