#------------------------------------------------------------------------------
#$Date: 2025-03-04 02:58:49 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/40/1574054.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_1574054
loop_
_publ_author_name
'He, Ze-Liang'
'Li, Li'
'Chen, Zhi-Chao'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Palladium-catalysed asymmetric cascade transformations of 4-alken-2-ynyl
 carbonates to construct complex frameworks.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3124
_journal_page_last               3129
_journal_paper_doi               10.1039/d4sc07823c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C29 H28 N2 O4 S'
_chemical_formula_sum            'C29 H28 N2 O4 S'
_chemical_formula_weight         500.59
_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             2024-04-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-01 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.841(7)
_cell_angle_beta                 76.742(7)
_cell_angle_gamma                75.308(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4687(15)
_cell_length_b                   12.636(2)
_cell_length_c                   14.057(3)
_cell_measurement_reflns_used    3954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.686
_cell_measurement_theta_min      2.231
_cell_volume                     1249.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_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_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17419
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.231
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1519 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0965
_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)+(0.1384P)²+2.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3012
_reflns_number_total             4281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07823c2.cif
_cod_data_source_block           20
_cod_original_cell_volume        1249.1(4)
_cod_database_code               1574054
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9989(5)
 0.0011(5)
2. 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, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C8(H8), C14(H14), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C18(H18), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.5285(2) 0.01239(11) 0.76000(10) 0.0420(4) Uani 1 1 d . . . . .
O1 O 0.6796(5) 0.4306(3) 0.5931(3) 0.0485(10) Uani 1 1 d . . . . .
O2 O 0.1341(5) 0.5203(3) 0.5888(3) 0.0444(10) Uani 1 1 d . . . . .
H2 H 0.1747 0.5407 0.5318 0.067 Uiso 1 1 calc R U . . .
O3 O 0.4245(7) -0.0542(3) 0.7284(3) 0.0588(12) Uani 1 1 d . . . . .
O4 O 0.6500(6) -0.0310(3) 0.8248(3) 0.0546(11) Uani 1 1 d . . . . .
N1 N 0.3700(6) 0.1197(3) 0.8142(3) 0.0344(10) Uani 1 1 d . . . . .
N2 N 0.5058(6) 0.5812(4) 0.6870(3) 0.0395(11) Uani 1 1 d . . . . .
C1 C 0.9772(11) 0.1976(6) 0.4057(5) 0.068(2) Uani 1 1 d . . . . .
H1A H 1.1116 0.1801 0.4084 0.103 Uiso 1 1 calc R U . . .
H1B H 0.9270 0.2772 0.4066 0.103 Uiso 1 1 calc R U . . .
H1C H 0.9645 0.1676 0.3455 0.103 Uiso 1 1 calc R U . . .
C2 C 0.8676(9) 0.1484(4) 0.4927(4) 0.0454(14) Uani 1 1 d . . . . .
C3 C 0.9329(8) 0.1254(5) 0.5771(4) 0.0456(14) Uani 1 1 d . . . . .
H3 H 1.0501 0.1402 0.5799 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8344(8) 0.0817(4) 0.6577(4) 0.0424(13) Uani 1 1 d . . . . .
H4 H 0.8839 0.0659 0.7148 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6636(8) 0.0609(4) 0.6552(4) 0.0376(12) Uani 1 1 d . . . . .
C6 C 0.4282(7) 0.1923(4) 0.8693(4) 0.0325(11) Uani 1 1 d . . . . .
C7 C 0.4497(7) 0.2937(4) 0.8295(4) 0.0310(11) Uani 1 1 d . . . . .
C8 C 0.4118(7) 0.3169(4) 0.7283(4) 0.0318(11) Uani 1 1 d . . . . .
H8 H 0.5281 0.2771 0.6810 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3620(7) 0.4359(4) 0.6923(4) 0.0323(11) Uani 1 1 d . . . . .
C10 C 0.2415(7) 0.5240(4) 0.7645(4) 0.0357(12) Uani 1 1 d . . . . .
C11 C 0.0708(9) 0.5322(5) 0.8294(4) 0.0517(15) Uani 1 1 d . . . . .
H11 H 0.0102 0.4737 0.8381 0.062 Uiso 1 1 calc R U . . .
C12 C -0.0116(10) 0.6300(6) 0.8828(5) 0.0673(19) Uani 1 1 d . . . . .
H12 H -0.1284 0.6369 0.9293 0.081 Uiso 1 1 calc R U . . .
C13 C 0.0732(11) 0.7159(6) 0.8691(5) 0.0656(19) Uani 1 1 d . . . . .
H13 H 0.0119 0.7820 0.9045 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2095(7) 0.1727(4) 0.7687(4) 0.0362(12) Uani 1 1 d . . . . .
H14 H 0.1975 0.1204 0.7211 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0270(8) 0.1985(5) 0.8484(4) 0.0453(14) Uani 1 1 d . . . . .
H15A H -0.0819 0.2311 0.8183 0.054 Uiso 1 1 calc R U . . .
H15B H 0.0351 0.2530 0.8942 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0074(9) 0.0961(6) 0.9054(5) 0.0608(18) Uani 1 1 d . . . . .
H16A H -0.0115 0.0410 0.8601 0.091 Uiso 1 1 calc R U . . .
H16B H -0.1285 0.1152 0.9535 0.091 Uiso 1 1 calc R U . . .
H16C H 0.0958 0.0665 0.9392 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2496(7) 0.2736(4) 0.7141(4) 0.0353(12) Uani 1 1 d . . . . .
C18 C 0.2465(10) 0.7077(5) 0.8045(5) 0.0521(15) Uani 1 1 d . . . . .
H18 H 0.3061 0.7667 0.7950 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3291(8) 0.6103(4) 0.7546(4) 0.0380(12) Uani 1 1 d . . . . .
C20 C 0.6465(9) 0.6455(5) 0.6676(5) 0.0592(17) Uani 1 1 d . . . . .
H20A H 0.7693 0.5999 0.6340 0.089 Uiso 1 1 calc R U . . .
H20B H 0.6585 0.6720 0.7295 0.089 Uiso 1 1 calc R U . . .
H20C H 0.6063 0.7080 0.6263 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5350(8) 0.4793(5) 0.6503(4) 0.0396(13) Uani 1 1 d . . . . .
C22 C 0.2589(8) 0.4237(4) 0.6095(4) 0.0352(12) Uani 1 1 d . . . . .
H22 H 0.3565 0.3970 0.5486 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1618(8) 0.3333(4) 0.6496(4) 0.0401(13) Uani 1 1 d . . . . .
H23 H 0.0539 0.3212 0.6312 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4533(8) 0.1642(5) 0.9632(4) 0.0407(13) Uani 1 1 d . . . . .
H24 H 0.4326 0.0969 0.9910 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5083(8) 0.2343(5) 1.0154(4) 0.0488(15) Uani 1 1 d . . . . .
H25 H 0.5259 0.2153 1.0795 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5381(8) 0.3327(5) 0.9749(4) 0.0475(14) Uani 1 1 d . . . . .
H26 H 0.5795 0.3800 1.0105 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5074(8) 0.3617(5) 0.8825(4) 0.0413(13) Uani 1 1 d . . . . .
H27 H 0.5266 0.4296 0.8554 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5956(9) 0.0819(5) 0.5703(4) 0.0466(14) Uani 1 1 d . . . . .
H28 H 0.4795 0.0659 0.5670 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6971(9) 0.1256(5) 0.4914(4) 0.0480(15) Uani 1 1 d . . . . .
H29 H 0.6487 0.1407 0.4339 0.058 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
O3 S1 N1 106.3(3) . . ?
O3 S1 C5 107.8(3) . . ?
O4 S1 O3 120.1(3) . . ?
O4 S1 N1 107.2(2) . . ?
O4 S1 C5 108.2(3) . . ?
N1 S1 C5 106.7(2) . . ?
C22 O2 H2 109.5 . . ?
C6 N1 S1 119.3(3) . . ?
C6 N1 C14 114.7(4) . . ?
C14 N1 S1 118.7(3) . . ?
C19 N2 C20 124.7(5) . . ?
C21 N2 C19 110.6(4) . . ?
C21 N2 C20 124.3(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 C29 117.3(5) . . ?
C29 C2 C1 121.5(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(6) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 S1 120.3(4) . . ?
C4 C5 C28 119.4(5) . . ?
C28 C5 S1 120.3(4) . . ?
C7 C6 N1 119.4(4) . . ?
C24 C6 N1 120.0(5) . . ?
C24 C6 C7 120.5(5) . . ?
C6 C7 C8 115.7(4) . . ?
C27 C7 C6 118.8(5) . . ?
C27 C7 C8 125.4(5) . . ?
C7 C8 H8 107.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 107.0 . . ?
C17 C8 C7 112.3(4) . . ?
C17 C8 H8 107.0 . . ?
C17 C8 C9 103.1(4) . . ?
C8 C9 C22 101.0(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C21 102.5(4) . . ?
C10 C9 C22 111.3(4) . . ?
C21 C9 C8 113.2(4) . . ?
C21 C9 C22 110.2(4) . . ?
C11 C10 C9 131.9(5) . . ?
C11 C10 C19 119.9(5) . . ?
C19 C10 C9 108.1(4) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(6) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C18 121.1(6) . . ?
C18 C13 H13 119.5 . . ?
N1 C14 H14 108.7 . . ?
N1 C14 C15 108.7(4) . . ?
N1 C14 C17 109.4(4) . . ?
C15 C14 H14 108.7 . . ?
C17 C14 H14 108.7 . . ?
C17 C14 C15 112.6(4) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 111.9(5) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 C14 119.8(4) . . ?
C23 C17 C8 111.2(5) . . ?
C23 C17 C14 129.0(5) . . ?
C13 C18 H18 121.4 . . ?
C19 C18 C13 117.2(6) . . ?
C19 C18 H18 121.4 . . ?
C10 C19 N2 109.6(5) . . ?
C18 C19 N2 127.9(5) . . ?
C18 C19 C10 122.5(5) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 N2 125.2(5) . . ?
O1 C21 C9 125.9(5) . . ?
N2 C21 C9 108.9(5) . . ?
O2 C22 C9 114.0(4) . . ?
O2 C22 H22 109.0 . . ?
O2 C22 C23 113.7(4) . . ?
C9 C22 H22 109.0 . . ?
C23 C22 C9 101.9(4) . . ?
C23 C22 H22 109.0 . . ?
C17 C23 C22 110.2(5) . . ?
C17 C23 H23 124.9 . . ?
C22 C23 H23 124.9 . . ?
C6 C24 H24 120.2 . . ?
C25 C24 C6 119.5(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C7 C27 C26 120.8(5) . . ?
C7 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C5 C28 H28 120.3 . . ?
C29 C28 C5 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C2 C29 H29 119.0 . . ?
C28 C29 C2 122.0(5) . . ?
C28 C29 H29 119.0 . . ?
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
S1 O3 1.428(4) . ?
S1 O4 1.423(4) . ?
S1 N1 1.645(4) . ?
S1 C5 1.760(6) . ?
O1 C21 1.229(7) . ?
O2 H2 0.8400 . ?
O2 C22 1.397(6) . ?
N1 C6 1.438(6) . ?
N1 C14 1.480(6) . ?
N2 C19 1.413(7) . ?
N2 C20 1.455(7) . ?
N2 C21 1.360(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(9) . ?
C2 C3 1.373(8) . ?
C2 C29 1.380(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 C28 1.388(8) . ?
C6 C7 1.401(7) . ?
C6 C24 1.389(7) . ?
C7 C8 1.512(7) . ?
C7 C27 1.373(7) . ?
C8 H8 1.0000 . ?
C8 C9 1.540(6) . ?
C8 C17 1.506(7) . ?
C9 C10 1.510(7) . ?
C9 C21 1.514(7) . ?
C9 C22 1.569(7) . ?
C10 C11 1.370(8) . ?
C10 C19 1.393(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(11) . ?
C13 H13 0.9500 . ?
C13 C18 1.383(10) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(8) . ?
C14 C17 1.512(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C23 1.330(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.520(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.367(9) . ?
C29 H29 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 N1 C6 C7 104.2(5) . . . . ?
S1 N1 C6 C24 -79.0(6) . . . . ?
S1 N1 C14 C15 136.3(4) . . . . ?
S1 N1 C14 C17 -100.4(4) . . . . ?
S1 C5 C28 C29 176.2(4) . . . . ?
O2 C22 C23 C17 -145.9(5) . . . . ?
O3 S1 N1 C6 168.9(4) . . . . ?
O3 S1 N1 C14 -42.6(4) . . . . ?
O3 S1 C5 C4 -149.7(4) . . . . ?
O3 S1 C5 C28 32.4(5) . . . . ?
O4 S1 N1 C6 39.4(4) . . . . ?
O4 S1 N1 C14 -172.1(4) . . . . ?
O4 S1 C5 C4 -18.5(5) . . . . ?
O4 S1 C5 C28 163.6(4) . . . . ?
N1 S1 C5 C4 96.5(5) . . . . ?
N1 S1 C5 C28 -81.4(5) . . . . ?
N1 C6 C7 C8 -1.1(7) . . . . ?
N1 C6 C7 C27 -179.3(5) . . . . ?
N1 C6 C24 C25 -179.8(5) . . . . ?
N1 C14 C15 C16 -56.5(6) . . . . ?
N1 C14 C17 C8 -11.6(7) . . . . ?
N1 C14 C17 C23 166.7(5) . . . . ?
C1 C2 C3 C4 179.3(6) . . . . ?
C1 C2 C29 C28 -179.4(6) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C2 C29 C28 0.0(8) . . . . ?
C3 C4 C5 S1 -176.3(4) . . . . ?
C3 C4 C5 C28 1.7(8) . . . . ?
C4 C5 C28 C29 -1.8(8) . . . . ?
C5 S1 N1 C6 -76.3(4) . . . . ?
C5 S1 N1 C14 72.2(4) . . . . ?
C5 C28 C29 C2 0.9(9) . . . . ?
C6 N1 C14 C15 -73.8(5) . . . . ?
C6 N1 C14 C17 49.5(6) . . . . ?
C6 C7 C8 C9 158.5(4) . . . . ?
C6 C7 C8 C17 37.4(6) . . . . ?
C6 C7 C27 C26 -2.1(8) . . . . ?
C6 C24 C25 C26 0.2(9) . . . . ?
C7 C6 C24 C25 -3.1(8) . . . . ?
C7 C8 C9 C10 -36.3(7) . . . . ?
C7 C8 C9 C21 83.9(6) . . . . ?
C7 C8 C9 C22 -158.3(4) . . . . ?
C7 C8 C17 C14 -30.4(7) . . . . ?
C7 C8 C17 C23 151.0(5) . . . . ?
C8 C7 C27 C26 179.9(5) . . . . ?
C8 C9 C10 C11 -51.2(8) . . . . ?
C8 C9 C10 C19 131.5(5) . . . . ?
C8 C9 C21 O1 45.2(7) . . . . ?
C8 C9 C21 N2 -134.2(4) . . . . ?
C8 C9 C22 O2 156.2(4) . . . . ?
C8 C9 C22 C23 33.3(5) . . . . ?
C8 C17 C23 C22 1.6(6) . . . . ?
C9 C8 C17 C14 -160.7(4) . . . . ?
C9 C8 C17 C23 20.7(6) . . . . ?
C9 C10 C11 C12 -175.7(6) . . . . ?
C9 C10 C19 N2 -4.8(6) . . . . ?
C9 C10 C19 C18 174.4(5) . . . . ?
C9 C22 C23 C17 -22.7(6) . . . . ?
C10 C9 C21 O1 174.2(5) . . . . ?
C10 C9 C21 N2 -5.2(5) . . . . ?
C10 C9 C22 O2 29.2(6) . . . . ?
C10 C9 C22 C23 -93.7(5) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C10 C19 N2 177.5(5) . . . . ?
C11 C10 C19 C18 -3.3(8) . . . . ?
C11 C12 C13 C18 -2.3(12) . . . . ?
C12 C13 C18 C19 0.3(10) . . . . ?
C13 C18 C19 N2 -178.5(6) . . . . ?
C13 C18 C19 C10 2.5(9) . . . . ?
C14 N1 C6 C7 -45.5(6) . . . . ?
C14 N1 C6 C24 131.2(5) . . . . ?
C14 C17 C23 C22 -176.8(5) . . . . ?
C15 C14 C17 C8 109.4(5) . . . . ?
C15 C14 C17 C23 -72.3(7) . . . . ?
C17 C8 C9 C10 89.3(5) . . . . ?
C17 C8 C9 C21 -150.5(4) . . . . ?
C17 C8 C9 C22 -32.7(5) . . . . ?
C17 C14 C15 C16 -177.9(5) . . . . ?
C19 N2 C21 O1 -176.8(5) . . . . ?
C19 N2 C21 C9 2.6(6) . . . . ?
C19 C10 C11 C12 1.2(9) . . . . ?
C20 N2 C19 C10 -172.0(5) . . . . ?
C20 N2 C19 C18 8.8(9) . . . . ?
C20 N2 C21 O1 -3.3(9) . . . . ?
C20 N2 C21 C9 176.1(5) . . . . ?
C21 N2 C19 C10 1.5(6) . . . . ?
C21 N2 C19 C18 -177.7(5) . . . . ?
C21 C9 C10 C11 -176.8(6) . . . . ?
C21 C9 C10 C19 6.0(5) . . . . ?
C21 C9 C22 O2 -83.8(5) . . . . ?
C21 C9 C22 C23 153.3(4) . . . . ?
C22 C9 C10 C11 65.4(7) . . . . ?
C22 C9 C10 C19 -111.8(5) . . . . ?
C22 C9 C21 O1 -67.2(7) . . . . ?
C22 C9 C21 N2 113.4(5) . . . . ?
C24 C6 C7 C8 -177.8(5) . . . . ?
C24 C6 C7 C27 4.0(8) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C25 C26 C27 C7 -0.8(9) . . . . ?
C27 C7 C8 C9 -23.4(7) . . . . ?
C27 C7 C8 C17 -144.6(5) . . . . ?
C29 C2 C3 C4 -0.2(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9989(5)
2 0.0011(5)
