#------------------------------------------------------------------------------
#$Date: 2025-04-05 04:59:28 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134310.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_7134310
loop_
_publ_author_name
'Nan, Jiang'
'Yang, Shuai'
'Huang, Guanjie'
'Fan, Liangxin'
_publ_section_title
;
 Radical-mediated chemo-divergent recyclization of
 1,2,3,4-benzothiatriazine-1,1-dioxides: alkyl migration and
 dearomatization.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5503
_journal_page_last               5506
_journal_paper_doi               10.1039/d5cc00008d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C30 H32 N2 O2 S2), C6 H14'
_chemical_formula_sum            'C66 H78 N4 O4 S4'
_chemical_formula_weight         1119.56
_chemical_name_systematic        ????1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                107.715(7)
_cell_angle_beta                 102.575(7)
_cell_angle_gamma                96.844(6)
_cell_formula_units_Z            1
_cell_length_a                   9.3937(16)
_cell_length_b                   12.665(2)
_cell_length_c                   14.285(3)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    296.20
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.68
_cell_volume                     1548.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.20
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5408
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.267
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1613 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7885.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.1051
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3068
_reflns_number_total             5408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00008d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7134308--7134310.cif.'
_cod_database_code               7134310
_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   0.984
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.696(6)
 0.304(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C32-C31 = C33-C32 = C33-C33_$1
 1.54 with sigma of 0.001
 C24-C23 = C29-C28 = C9-C8 = C14-C13
 1.5 with sigma of 0.01
 C31-C33 = C33_$1-C32
 2.515 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C33 \\sim C32 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C27(H27), C25(H25), C2(H2A), C3(H3), C4(H4), C5(H5), C20(H20),
  C19(H19), C18(H18), C17(H17), C12(H12), C10(H10)
5.c Fitted hexagon refined as free rotating group:
 C28(C27,C26,C25,C23,C22), C6(C1,C2,C3,C4,C5), C16(C21,C20,C19,C18,C17),
 C13(C12,C11,C10,C8,C7)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C30(H30A,H30B,
 H30C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.85116(17) 0.35106(15) 0.74300(12) 0.0545(5) Uani 1 1 d . . . . .
S2 S 0.63754(18) 0.26599(14) 0.65794(12) 0.0546(5) Uani 1 1 d . . . . .
O2 O 1.1607(5) -0.0594(4) 0.2747(4) 0.0746(15) Uani 1 1 d . . . . .
O1 O 0.3256(5) 0.7481(4) 1.0798(4) 0.0688(14) Uani 1 1 d . . . . .
N1 N 0.6830(5) 0.5108(4) 0.8645(4) 0.0516(13) Uani 1 1 d . . . . .
H1 H 0.683626 0.441879 0.861155 0.062 Uiso 1 1 calc R U . . .
N2 N 0.7976(6) 0.1502(5) 0.5019(4) 0.0569(15) Uani 1 1 d . . . . .
H2 H 0.802156 0.141206 0.559726 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8480(3) -0.0129(3) 0.3785(3) 0.0500(15) Uani 1 1 d DG . . . .
C27 C 0.9418(4) -0.0626(2) 0.3231(3) 0.0555(17) Uani 1 1 d G . . . .
H27 H 0.912613 -0.137609 0.280094 0.067 Uiso 1 1 calc R U . . .
C26 C 1.0793(4) -0.0002(3) 0.3321(3) 0.0539(16) Uani 1 1 d G . . . .
C25 C 1.1229(3) 0.1119(3) 0.3964(3) 0.0601(18) Uani 1 1 d G . . . .
H25 H 1.214928 0.153683 0.402405 0.072 Uiso 1 1 calc R U . . .
C23 C 1.0291(4) 0.1617(2) 0.4518(3) 0.0544(16) Uani 1 1 d DG . . . .
C22 C 0.8916(4) 0.0993(3) 0.4429(3) 0.0481(15) Uani 1 1 d G . . . .
C6 C 0.7737(4) 0.5602(3) 0.8174(3) 0.0481(15) Uani 1 1 d G . . . .
C1 C 0.8511(4) 0.4948(3) 0.7575(3) 0.0462(14) Uani 1 1 d G . . . .
C2 C 0.9439(4) 0.5442(4) 0.7121(3) 0.0623(19) Uani 1 1 d G . . . .
H2A H 0.995634 0.500436 0.671997 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9592(5) 0.6591(4) 0.7268(3) 0.075(2) Uani 1 1 d G . . . .
H3 H 1.021238 0.692136 0.696446 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8818(5) 0.7245(3) 0.7867(4) 0.071(2) Uani 1 1 d G . . . .
H4 H 0.892068 0.801355 0.796549 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7891(5) 0.6751(3) 0.8321(3) 0.0584(17) Uani 1 1 d G . . . .
H5 H 0.737292 0.718875 0.872205 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6231(4) 0.2739(4) 0.5355(2) 0.0491(15) Uani 1 1 d G . . . .
C21 C 0.6981(4) 0.2144(3) 0.4697(3) 0.0472(15) Uani 1 1 d G . . . .
C20 C 0.6721(5) 0.2160(4) 0.3706(3) 0.0581(17) Uani 1 1 d G . . . .
H20 H 0.722237 0.176129 0.326621 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5710(5) 0.2772(4) 0.3373(3) 0.075(2) Uani 1 1 d G . . . .
H19 H 0.553585 0.278328 0.271026 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4960(5) 0.3368(4) 0.4031(3) 0.075(2) Uani 1 1 d G . . . .
H18 H 0.428412 0.377785 0.380805 0.090 Uiso 1 1 calc R U . . .
C17 C 0.5221(5) 0.3352(4) 0.5022(3) 0.0630(19) Uani 1 1 d G . . . .
H17 H 0.471889 0.375043 0.546182 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4407(4) 0.5604(3) 0.8681(2) 0.0524(16) Uani 1 1 d DG . . . .
C12 C 0.3490(3) 0.6192(4) 0.9196(3) 0.0525(16) Uani 1 1 d G . . . .
H12 H 0.249811 0.612167 0.886124 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4055(4) 0.6885(3) 1.0210(3) 0.0492(15) Uani 1 1 d G . . . .
C10 C 0.5538(4) 0.6990(3) 1.0710(2) 0.0509(16) Uani 1 1 d G . . . .
H10 H 0.591619 0.745331 1.138891 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6455(3) 0.6401(4) 1.0196(3) 0.0503(15) Uani 1 1 d DG . . . .
C7 C 0.5889(4) 0.5708(3) 0.9181(3) 0.0439(14) Uani 1 1 d G . . . .
C14 C 0.3765(8) 0.4842(7) 0.7584(4) 0.070(2) Uani 1 1 d D . . . .
H14A H 0.428870 0.509725 0.716160 0.105 Uiso 1 1 calc R U . . .
H14B H 0.273022 0.486268 0.736876 0.105 Uiso 1 1 calc R U . . .
H14C H 0.386890 0.408083 0.752524 0.105 Uiso 1 1 calc R U . . .
C29 C 0.6974(6) -0.0801(6) 0.3667(6) 0.071(2) Uani 1 1 d D . . . .
H29A H 0.680803 -0.068583 0.432808 0.106 Uiso 1 1 calc R U . . .
H29B H 0.694018 -0.159021 0.333626 0.106 Uiso 1 1 calc R U . . .
H29C H 0.621492 -0.055543 0.326319 0.106 Uiso 1 1 calc R U . . .
C15 C 0.1713(7) 0.7374(7) 1.0322(6) 0.079(2) Uani 1 1 d . . . . .
H15A H 0.161107 0.750089 0.968308 0.118 Uiso 1 1 calc R U . . .
H15B H 0.130651 0.792241 1.075897 0.118 Uiso 1 1 calc R U . . .
H15C H 0.118763 0.662753 1.020317 0.118 Uiso 1 1 calc R U . . .
C30 C 1.3065(9) -0.0010(8) 0.2833(7) 0.088(3) Uani 1 1 d . . . . .
H30A H 1.349699 -0.048216 0.235277 0.132 Uiso 1 1 calc R U . . .
H30B H 1.368418 0.016515 0.351191 0.132 Uiso 1 1 calc R U . . .
H30C H 1.298771 0.067812 0.269060 0.132 Uiso 1 1 calc R U . . .
C9 C 0.8058(6) 0.6511(6) 1.0744(5) 0.069(2) Uani 1 1 d D . . . .
H9A H 0.837570 0.581425 1.047634 0.104 Uiso 1 1 calc R U . . .
H9B H 0.815380 0.667728 1.145931 0.104 Uiso 1 1 calc R U . . .
H9C H 0.866505 0.711206 1.064487 0.104 Uiso 1 1 calc R U . . .
C24 C 1.0808(9) 0.2825(6) 0.5223(6) 0.082(2) Uani 1 1 d D . . . .
H24A H 1.012784 0.327342 0.501821 0.123 Uiso 1 1 calc R U . . .
H24B H 1.178259 0.311259 0.519166 0.123 Uiso 1 1 calc R U . . .
H24C H 1.084171 0.286057 0.590854 0.123 Uiso 1 1 calc R U . . .
C31 C 0.8349(10) -0.0286(13) 0.0589(12) 0.201(6) Uani 1 1 d D U . . .
H31A H 0.854702 -0.005623 0.004071 0.302 Uiso 1 1 calc R U . . .
H31B H 0.816522 -0.109663 0.038224 0.302 Uiso 1 1 calc R U . . .
H31C H 0.919269 0.002787 0.117528 0.302 Uiso 1 1 calc R U . . .
C32 C 0.6972(9) 0.0141(14) 0.0858(7) 0.206(6) Uani 1 1 d D U . . .
H32A H 0.666331 -0.019373 0.132705 0.248 Uiso 1 1 calc R U . . .
H32B H 0.721027 0.095648 0.118548 0.248 Uiso 1 1 calc R U . . .
C33 C 0.5704(7) -0.0190(13) -0.0129(6) 0.213(6) Uani 1 1 d D U . . .
H33A H 0.549607 -0.100254 -0.046939 0.256 Uiso 1 1 calc R U . . .
H33B H 0.600230 0.016811 -0.058643 0.256 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'
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 S2 104.95(15) . . ?
C16 S2 S1 105.26(16) . . ?
C26 O2 C30 116.8(5) . . ?
C11 O1 C15 116.7(5) . . ?
C6 N1 H1 118.9 . . ?
C6 N1 C7 122.2(4) . . ?
C7 N1 H1 118.9 . . ?
C22 N2 H2 118.6 . . ?
C21 N2 H2 118.6 . . ?
C21 N2 C22 122.8(4) . . ?
C27 C28 C22 120.0 . . ?
C27 C28 C29 119.8(4) . . ?
C22 C28 C29 120.2(4) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
O2 C26 C27 114.0(3) . . ?
O2 C26 C25 126.0(3) . . ?
C27 C26 C25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C23 C25 C26 120.0 . . ?
C23 C25 H25 120.0 . . ?
C25 C23 C24 118.7(4) . . ?
C22 C23 C25 120.0 . . ?
C22 C23 C24 121.3(4) . . ?
C28 C22 N2 120.4(3) . . ?
C23 C22 N2 119.6(3) . . ?
C23 C22 C28 120.0 . . ?
C1 C6 N1 119.8(3) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 N1 120.1(3) . . ?
C6 C1 S1 123.3(2) . . ?
C2 C1 S1 116.5(2) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C21 C16 S2 122.6(2) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 S2 117.1(2) . . ?
C16 C21 N2 120.4(3) . . ?
C20 C21 N2 119.6(3) . . ?
C20 C21 C16 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C12 C13 C7 120.0 . . ?
C12 C13 C14 119.2(4) . . ?
C7 C13 C14 120.8(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
O1 C11 C12 125.2(3) . . ?
O1 C11 C10 114.8(3) . . ?
C12 C11 C10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C8 C10 C11 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C8 C7 120.0 . . ?
C10 C8 C9 119.8(4) . . ?
C7 C8 C9 120.2(4) . . ?
C13 C7 N1 119.7(3) . . ?
C8 C7 N1 120.3(3) . . ?
C8 C7 C13 120.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 C31 108.9(6) . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
C32 C33 C33 109.7(6) . 2_655 ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C33 C33 H33A 109.7 2_655 . ?
C33 C33 H33B 109.7 2_655 . ?
H33A C33 H33B 108.2 . . ?
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 S2 2.071(2) . ?
S1 C1 1.769(4) . ?
S2 C16 1.759(3) . ?
O2 C26 1.363(5) . ?
O2 C30 1.438(9) . ?
O1 C11 1.365(5) . ?
O1 C15 1.432(7) . ?
N1 H1 0.8600 . ?
N1 C6 1.397(6) . ?
N1 C7 1.430(5) . ?
N2 H2 0.8600 . ?
N2 C22 1.428(5) . ?
N2 C21 1.402(6) . ?
C28 C27 1.3900 . ?
C28 C22 1.3900 . ?
C28 C29 1.509(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C23 1.3900 . ?
C23 C22 1.3900 . ?
C23 C24 1.505(6) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C13 C12 1.3900 . ?
C13 C7 1.3900 . ?
C13 C14 1.510(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C8 1.3900 . ?
C8 C7 1.3900 . ?
C8 C9 1.507(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.5399(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.5397(11) . ?
C33 C33 1.5399(11) 2_655 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
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 S2 C16 C21 70.8(3) . . . . ?
S1 S2 C16 C17 -114.8(2) . . . . ?
S1 C1 C2 C3 -174.9(3) . . . . ?
S2 S1 C1 C6 69.7(3) . . . . ?
S2 S1 C1 C2 -115.6(2) . . . . ?
S2 C16 C21 N2 -4.3(4) . . . . ?
S2 C16 C21 C20 174.2(3) . . . . ?
S2 C16 C17 C18 -174.5(3) . . . . ?
O2 C26 C25 C23 -179.2(5) . . . . ?
O1 C11 C10 C8 178.6(4) . . . . ?
N1 C6 C1 S1 -4.2(4) . . . . ?
N1 C6 C1 C2 -178.7(4) . . . . ?
N1 C6 C5 C4 178.7(4) . . . . ?
N2 C21 C20 C19 178.5(4) . . . . ?
C28 C27 C26 O2 179.3(4) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C28 C22 N2 -178.5(4) . . . . ?
C27 C28 C22 C23 0.0 . . . . ?
C27 C26 C25 C23 0.0 . . . . ?
C26 C25 C23 C22 0.0 . . . . ?
C26 C25 C23 C24 178.9(5) . . . . ?
C25 C23 C22 N2 178.5(4) . . . . ?
C25 C23 C22 C28 0.0 . . . . ?
C22 N2 C21 C16 -171.8(4) . . . . ?
C22 N2 C21 C20 9.7(7) . . . . ?
C22 C28 C27 C26 0.0 . . . . ?
C6 N1 C7 C13 94.9(5) . . . . ?
C6 N1 C7 C8 -84.6(5) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1 S1 174.5(3) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 N2 C22 C28 -95.3(6) . . . . ?
C21 N2 C22 C23 86.2(5) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C21 N2 -178.5(4) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C13 C12 C11 O1 -178.4(5) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C7 N1 -179.5(4) . . . . ?
C12 C13 C7 C8 0.0 . . . . ?
C12 C11 C10 C8 0.0 . . . . ?
C11 C10 C8 C7 0.0 . . . . ?
C11 C10 C8 C9 -179.5(5) . . . . ?
C10 C8 C7 N1 179.5(4) . . . . ?
C10 C8 C7 C13 0.0 . . . . ?
C7 N1 C6 C1 -173.3(3) . . . . ?
C7 N1 C6 C5 8.0(6) . . . . ?
C7 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 C11 179.1(5) . . . . ?
C14 C13 C7 N1 1.4(6) . . . . ?
C14 C13 C7 C8 -179.1(5) . . . . ?
C29 C28 C27 C26 178.6(5) . . . . ?
C29 C28 C22 N2 2.9(6) . . . . ?
C29 C28 C22 C23 -178.6(5) . . . . ?
C15 O1 C11 C12 0.1(8) . . . . ?
C15 O1 C11 C10 -178.4(5) . . . . ?
C30 O2 C26 C27 -177.8(6) . . . . ?
C30 O2 C26 C25 1.4(8) . . . . ?
C9 C8 C7 N1 -1.0(6) . . . . ?
C9 C8 C7 C13 179.5(5) . . . . ?
C24 C23 C22 N2 -0.4(6) . . . . ?
C24 C23 C22 C28 -178.8(5) . . . . ?
C31 C32 C33 C33 177.8(16) . . . 2_655 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.696(6)
2 0.304(6)
