#------------------------------------------------------------------------------
#$Date: 2022-05-21 01:04:22 +0300 (Sat, 21 May 2022) $
#$Revision: 275583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130134.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_7130134
loop_
_publ_author_name
'Li, Kuan'
'Yang, Sen'
'Zheng, Bing'
'Wang, Wei'
'Wu, Yongjun'
'Li, Jing'
'Guo, Hongchao'
_publ_section_title
;
 A new type of δ-vinylvalerolactone for palladium-catalyzed
 cycloaddition: synthesis of nine-membered heterocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01134D
_journal_year                    2022
_chemical_formula_moiety         'C29 H29 N3 O4 S'
_chemical_formula_sum            'C29 H29 N3 O4 S'
_chemical_formula_weight         515.61
_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
_audit_creation_date             2021-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                103.579(2)
_cell_angle_beta                 101.602(2)
_cell_angle_gamma                97.418(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4935(6)
_cell_length_b                   11.0890(5)
_cell_length_c                   12.2484(6)
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.98
_cell_volume                     1333.64(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_diffrn_ambient_temperature      281.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         3.053
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9182.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0457
_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)+(0.0514P)²+0.4762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             6117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01134d2.cif
_cod_data_source_block           20210901_13_0m_a
_cod_original_cell_volume        1333.63(12)
_cod_database_code               7130134
_shelxl_version_number           2014-3
_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.
;
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_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 0.05782(4) 0.31256(4) 0.33897(4) 0.03481(12) Uani 1 1 d . U . . .
C1 C 0.2407(4) 0.0576(3) 0.7135(3) 0.0955(10) Uani 1 1 d . U . . .
H1A H 0.2564 -0.0246 0.6791 0.143 Uiso 1 1 calc R U . . .
H1B H 0.1712 0.0491 0.7531 0.143 Uiso 1 1 calc R U . . .
H1C H 0.3201 0.1067 0.7675 0.143 Uiso 1 1 calc R U . . .
O1 O 0.19063(19) 0.35092(15) -0.05357(13) 0.0703(5) Uani 1 1 d . U . . .
N1 N 0.50160(16) 0.34287(17) 0.37973(14) 0.0490(4) Uani 1 1 d . U . . .
O2 O 0.2015(2) 0.55665(15) -0.00943(14) 0.0816(6) Uani 1 1 d . U . . .
N2 N 0.28790(13) 0.37800(14) 0.30557(11) 0.0321(3) Uani 1 1 d . U . . .
C2 C 0.2000(2) 0.1229(2) 0.6199(2) 0.0601(6) Uani 1 1 d . U . . .
N3 N 0.17805(13) 0.42482(13) 0.33664(12) 0.0322(3) Uani 1 1 d . U . . .
O3 O -0.04337(12) 0.37869(14) 0.37090(11) 0.0461(3) Uani 1 1 d . U . . .
C3 C 0.1770(2) 0.2448(2) 0.64772(19) 0.0603(6) Uani 1 1 d . U . . .
H3 H 0.1900 0.2879 0.7252 0.072 Uiso 1 1 calc R U . . .
O4 O 0.03089(13) 0.21997(13) 0.23037(10) 0.0459(3) Uani 1 1 d . U . . .
C4 C 0.1352(2) 0.3047(2) 0.56338(17) 0.0503(5) Uani 1 1 d . U . . .
H4 H 0.1194 0.3867 0.5837 0.060 Uiso 1 1 calc R U . . .
C8 C 0.20418(19) 0.55323(17) 0.42152(15) 0.0394(4) Uani 1 1 d . U . . .
H8A H 0.1421 0.5538 0.4705 0.047 Uiso 1 1 calc R U . . .
H8B H 0.2927 0.5684 0.4707 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1843(3) 0.0626(2) 0.5054(2) 0.0716(7) Uani 1 1 d . U . . .
H7 H 0.2019 -0.0187 0.4855 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1427(3) 0.1196(2) 0.41839(19) 0.0570(6) Uani 1 1 d . U . . .
H6 H 0.1321 0.0768 0.3412 0.068 Uiso 1 1 calc R U . . .
C5 C 0.11735(18) 0.24038(17) 0.44797(15) 0.0371(4) Uani 1 1 d . U . . .
C9 C 0.19206(19) 0.65826(17) 0.36431(16) 0.0412(4) Uani 1 1 d . U . . .
H9 H 0.1137 0.6896 0.3598 0.049 Uiso 1 1 calc R U . . .
C10 C 0.28356(19) 0.71112(17) 0.31915(16) 0.0408(4) Uani 1 1 d . U . . .
C11 C 0.2545(2) 0.80754(17) 0.25480(18) 0.0470(5) Uani 1 1 d . U . . .
C12 C 0.1322(3) 0.7964(2) 0.1825(2) 0.0656(6) Uani 1 1 d . U . . .
H12 H 0.0648 0.7305 0.1774 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1068(4) 0.8807(3) 0.1173(3) 0.0847(9) Uani 1 1 d . U . . .
H13 H 0.0231 0.8712 0.0696 0.102 Uiso 1 1 calc R U . . .
C14 C 0.2036(4) 0.9773(3) 0.1224(3) 0.0879(9) Uani 1 1 d . U . . .
H14 H 0.1869 1.0333 0.0777 0.105 Uiso 1 1 calc R U . . .
C15 C 0.3246(4) 0.9913(2) 0.1932(3) 0.0860(9) Uani 1 1 d . U . . .
H15 H 0.3907 1.0580 0.1974 0.103 Uiso 1 1 calc R U . . .
C16 C 0.3517(3) 0.9078(2) 0.2596(2) 0.0668(7) Uani 1 1 d . U . . .
H16 H 0.4356 0.9190 0.3077 0.080 Uiso 1 1 calc R U . . .
C17 C 0.41193(18) 0.66414(18) 0.31492(16) 0.0428(4) Uani 1 1 d . U . . .
H17A H 0.4285 0.6141 0.3697 0.051 Uiso 1 1 calc R U . . .
H17B H 0.4845 0.7355 0.3368 0.051 Uiso 1 1 calc R U . . .
C18 C 0.40528(18) 0.58322(17) 0.19224(16) 0.0389(4) Uani 1 1 d . U . . .
H18A H 0.4050 0.6374 0.1405 0.047 Uiso 1 1 calc R U . . .
H18B H 0.4840 0.5457 0.1937 0.047 Uiso 1 1 calc R U . . .
C19 C 0.28201(17) 0.47760(16) 0.14456(14) 0.0325(4) Uani 1 1 d . U . . .
H19 H 0.2143 0.5121 0.1803 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2246(2) 0.45176(18) 0.01596(16) 0.0418(4) Uani 1 1 d . U . . .
C21 C 0.1338(3) 0.5494(3) -0.1263(2) 0.0890(10) Uani 1 1 d . U . . .
H21A H 0.1918 0.5304 -0.1768 0.134 Uiso 1 1 calc R U . . .
H21B H 0.1082 0.6288 -0.1291 0.134 Uiso 1 1 calc R U . . .
H21C H 0.0564 0.4842 -0.1505 0.134 Uiso 1 1 calc R U . . .
C22 C 0.29329(16) 0.35557(16) 0.18243(13) 0.0311(3) Uani 1 1 d . U . . .
H22 H 0.2163 0.2913 0.1360 0.037 Uiso 1 1 calc R U . . .
C23 C 0.39082(18) 0.37367(18) 0.39110(15) 0.0406(4) Uani 1 1 d . U . . .
H23 H 0.3793 0.3955 0.4661 0.049 Uiso 1 1 calc R U . . .
C24 C 0.51469(18) 0.30153(18) 0.26526(17) 0.0412(4) Uani 1 1 d . U . . .
C25 C 0.41697(18) 0.30145(16) 0.16878(15) 0.0359(4) Uani 1 1 d . U . . .
C26 C 0.4336(2) 0.2478(2) 0.05930(18) 0.0541(5) Uani 1 1 d . U . . .
H26 H 0.3693 0.2461 -0.0058 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5457(3) 0.1966(2) 0.0459(2) 0.0688(7) Uani 1 1 d . U . . .
H27 H 0.5552 0.1605 -0.0279 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6419(3) 0.1990(2) 0.1405(2) 0.0658(6) Uani 1 1 d . U . . .
H28 H 0.7169 0.1653 0.1310 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6274(2) 0.2513(2) 0.2498(2) 0.0550(5) Uani 1 1 d . U . . .
H29 H 0.6932 0.2533 0.3140 0.066 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
N3 S1 C5 108.84(8) . . ?
O3 S1 N3 104.62(8) . . ?
O3 S1 C5 108.88(8) . . ?
O4 S1 N3 106.30(7) . . ?
O4 S1 O3 120.12(8) . . ?
O4 S1 C5 107.63(9) . . ?
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 . . ?
C23 N1 C24 116.03(16) . . ?
C20 O2 C21 118.36(18) . . ?
N3 N2 C22 117.27(12) . . ?
C23 N2 N3 118.53(14) . . ?
C23 N2 C22 123.46(14) . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 118.2(2) . . ?
N2 N3 S1 113.38(11) . . ?
N2 N3 C8 117.46(13) . . ?
C8 N3 S1 120.06(11) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 N3 113.25(14) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 H6 120.5 . . ?
C4 C5 S1 119.59(15) . . ?
C6 C5 S1 120.04(15) . . ?
C6 C5 C4 120.36(18) . . ?
C8 C9 H9 117.0 . . ?
C10 C9 C8 126.08(18) . . ?
C10 C9 H9 117.0 . . ?
C9 C10 C11 120.80(18) . . ?
C9 C10 C17 122.21(18) . . ?
C11 C10 C17 116.40(16) . . ?
C12 C11 C10 121.29(18) . . ?
C12 C11 C16 117.0(2) . . ?
C16 C11 C10 121.6(2) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C10 C17 H17A 109.6 . . ?
C10 C17 H17B 109.6 . . ?
C10 C17 C18 110.45(15) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.89(14) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19 104.4 . . ?
C18 C19 C22 115.72(14) . . ?
C20 C19 C18 113.88(14) . . ?
C20 C19 H19 104.4 . . ?
C20 C19 C22 112.46(14) . . ?
C22 C19 H19 104.4 . . ?
O1 C20 O2 122.52(18) . . ?
O1 C20 C19 127.04(17) . . ?
O2 C20 C19 110.01(16) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C19 109.52(13) . . ?
N2 C22 H22 107.8 . . ?
N2 C22 C25 107.91(13) . . ?
C19 C22 H22 107.8 . . ?
C25 C22 C19 115.77(13) . . ?
C25 C22 H22 107.8 . . ?
N1 C23 N2 127.14(17) . . ?
N1 C23 H23 116.4 . . ?
N2 C23 H23 116.4 . . ?
C25 C24 N1 122.90(16) . . ?
C29 C24 N1 117.11(18) . . ?
C29 C24 C25 119.85(18) . . ?
C24 C25 C22 121.25(15) . . ?
C26 C25 C22 120.28(17) . . ?
C26 C25 C24 118.46(18) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
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 N3 1.6637(14) . ?
S1 O3 1.4323(14) . ?
S1 O4 1.4269(13) . ?
S1 C5 1.7632(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(3) . ?
O1 C20 1.196(2) . ?
N1 C23 1.278(2) . ?
N1 C24 1.410(2) . ?
O2 C20 1.312(2) . ?
O2 C21 1.443(3) . ?
N2 N3 1.4076(19) . ?
N2 C22 1.484(2) . ?
N2 C23 1.359(2) . ?
C2 C3 1.380(3) . ?
C2 C7 1.371(3) . ?
N3 C8 1.508(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.339(3) . ?
C10 C11 1.497(3) . ?
C10 C17 1.512(3) . ?
C11 C12 1.378(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.542(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.539(2) . ?
C19 H19 0.9800 . ?
C19 C20 1.513(2) . ?
C19 C22 1.541(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C25 1.521(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
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 N3 C8 C9 -121.49(14) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C1 C2 C7 C6 177.8(3) . . . . ?
N1 C24 C25 C22 4.5(3) . . . . ?
N1 C24 C25 C26 -173.98(18) . . . . ?
N1 C24 C29 C28 174.3(2) . . . . ?
N2 N3 C8 C9 93.70(18) . . . . ?
N2 C22 C25 C24 -11.5(2) . . . . ?
N2 C22 C25 C26 166.98(16) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C7 C6 C5 0.4(4) . . . . ?
N3 S1 C5 C4 73.47(17) . . . . ?
N3 S1 C5 C6 -108.15(18) . . . . ?
N3 N2 C22 C19 55.04(18) . . . . ?
N3 N2 C22 C25 -178.13(13) . . . . ?
N3 N2 C23 N1 -174.64(18) . . . . ?
N3 C8 C9 C10 -79.5(2) . . . . ?
O3 S1 N3 N2 -179.47(10) . . . . ?
O3 S1 N3 C8 34.38(14) . . . . ?
O3 S1 C5 C4 -40.02(18) . . . . ?
O3 S1 C5 C6 138.36(17) . . . . ?
C3 C2 C7 C6 -1.9(4) . . . . ?
C3 C4 C5 S1 177.48(17) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
O4 S1 N3 N2 -51.40(12) . . . . ?
O4 S1 N3 C8 162.45(13) . . . . ?
O4 S1 C5 C4 -171.72(15) . . . . ?
O4 S1 C5 C6 6.66(19) . . . . ?
C8 C9 C10 C11 174.42(17) . . . . ?
C8 C9 C10 C17 3.5(3) . . . . ?
C7 C2 C3 C4 2.0(4) . . . . ?
C7 C6 C5 S1 -177.4(2) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
C5 S1 N3 N2 64.27(12) . . . . ?
C5 S1 N3 C8 -81.88(14) . . . . ?
C9 C10 C11 C12 -38.5(3) . . . . ?
C9 C10 C11 C16 145.5(2) . . . . ?
C9 C10 C17 C18 102.1(2) . . . . ?
C10 C11 C12 C13 -176.0(2) . . . . ?
C10 C11 C16 C15 175.8(2) . . . . ?
C10 C17 C18 C19 -51.8(2) . . . . ?
C11 C10 C17 C18 -69.2(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 C10 C11 C12 133.0(2) . . . . ?
C17 C10 C11 C16 -43.0(3) . . . . ?
C17 C18 C19 C20 144.02(16) . . . . ?
C17 C18 C19 C22 -83.37(19) . . . . ?
C18 C19 C20 O1 133.7(2) . . . . ?
C18 C19 C20 O2 -53.8(2) . . . . ?
C18 C19 C22 N2 73.14(18) . . . . ?
C18 C19 C22 C25 -49.1(2) . . . . ?
C19 C22 C25 C24 111.64(18) . . . . ?
C19 C22 C25 C26 -69.9(2) . . . . ?
C20 C19 C22 N2 -153.60(14) . . . . ?
C20 C19 C22 C25 84.15(18) . . . . ?
C21 O2 C20 O1 -0.7(4) . . . . ?
C21 O2 C20 C19 -173.6(2) . . . . ?
C22 N2 N3 S1 95.97(14) . . . . ?
C22 N2 N3 C8 -116.94(15) . . . . ?
C22 N2 C23 N1 -4.8(3) . . . . ?
C22 C19 C20 O1 -0.5(3) . . . . ?
C22 C19 C20 O2 172.04(17) . . . . ?
C22 C25 C26 C27 -179.2(2) . . . . ?
C23 N1 C24 C25 4.2(3) . . . . ?
C23 N1 C24 C29 -171.60(19) . . . . ?
C23 N2 N3 S1 -93.53(16) . . . . ?
C23 N2 N3 C8 53.6(2) . . . . ?
C23 N2 C22 C19 -114.94(18) . . . . ?
C23 N2 C22 C25 11.9(2) . . . . ?
C24 N1 C23 N2 -4.2(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C24 C29 C28 -1.5(3) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C24 0.4(4) . . . . ?
C29 C24 C25 C22 -179.87(17) . . . . ?
C29 C24 C25 C26 1.7(3) . . . . ?
