#------------------------------------------------------------------------------
#$Date: 2022-05-21 01:04:22 +0300 (Sat, 21 May 2022) $
#$Revision: 275583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130135.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_7130135
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         'C35 H33 N3 O4 S'
_chemical_formula_sum            'C35 H33 N3 O4 S'
_chemical_formula_weight         591.70
_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             2022-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-30 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.423(3)
_cell_angle_beta                 92.048(3)
_cell_angle_gamma                103.570(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6278(17)
_cell_length_b                   12.640(2)
_cell_length_c                   13.195(2)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.625
_cell_measurement_theta_min      2.578
_cell_volume                     1496.5(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.809
_diffrn_reflns_theta_min         1.610
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0539 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0565
_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)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3241
_reflns_number_total             7003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01134d2.cif
_cod_data_source_block           mo_2112309248_0m
_cod_original_cell_volume        1496.4(5)
_cod_database_code               7130135
_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   0.992
_shelx_estimated_absorpt_t_min   0.989
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_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 0.63531(8) 0.49643(6) 0.80687(6) 0.0448(2) Uani 1 1 d . . . . .
O1 O 0.1839(2) 0.28941(16) 0.64512(14) 0.0490(5) Uani 1 1 d . . . . .
O2 O 0.2114(3) -0.01220(18) 0.56399(17) 0.0744(7) Uani 1 1 d . . . . .
O3 O 0.6649(2) 0.44259(18) 0.88430(15) 0.0601(6) Uani 1 1 d . . . . .
O4 O 0.6834(2) 0.61734(16) 0.82806(16) 0.0590(6) Uani 1 1 d . . . . .
N1 N 0.3916(2) 0.35427(17) 0.77000(16) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.4593(2) 0.46776(17) 0.78175(17) 0.0392(5) Uani 1 1 d . . . . .
N3 N 0.3312(2) 0.16638(17) 0.66158(17) 0.0405(5) Uani 1 1 d . . . . .
C00U C 0.0884(3) 0.2518(2) 0.7190(2) 0.0532(8) Uani 1 1 d . . . . .
H00A H 0.080601 0.171986 0.710848 0.064 Uiso 1 1 calc R U . . .
H00B H -0.006691 0.260058 0.702099 0.064 Uiso 1 1 calc R U . . .
C1 C 0.3044(3) 0.3264(2) 0.8536(2) 0.0393(6) Uani 1 1 d . . . . .
H1 H 0.344322 0.381839 0.921710 0.047 Uiso 1 1 calc R U . . .
C2 C 0.1417(3) 0.3192(2) 0.8341(2) 0.0438(7) Uani 1 1 d . . . . .
H2 H 0.094621 0.270108 0.875707 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0885(3) 0.4277(2) 0.8711(2) 0.0491(7) Uani 1 1 d . . . . .
H3A H 0.142046 0.471845 0.938705 0.059 Uiso 1 1 calc R U . . .
H3B H -0.011236 0.404749 0.883872 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0972(3) 0.5077(2) 0.8000(2) 0.0480(7) Uani 1 1 d . . . . .
H4A H 0.114034 0.468270 0.729565 0.058 Uiso 1 1 calc R U . . .
H4B H 0.005552 0.526408 0.794567 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2142(3) 0.6162(2) 0.8406(2) 0.0432(7) Uani 1 1 d . . . . .
C6 C 0.3463(3) 0.6287(2) 0.8114(2) 0.0464(7) Uani 1 1 d . . . . .
H6 H 0.412845 0.697400 0.842969 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3963(3) 0.5408(2) 0.7315(2) 0.0452(7) Uani 1 1 d . . . . .
H7A H 0.315693 0.493609 0.680641 0.054 Uiso 1 1 calc R U . . .
H7B H 0.467714 0.577980 0.693719 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3263(3) 0.2847(2) 0.6679(2) 0.0393(6) Uani 1 1 d . . . . .
H8 H 0.384167 0.309406 0.614857 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3423(3) 0.1363(2) 0.7591(2) 0.0428(7) Uani 1 1 d . . . . .
C10 C 0.3253(3) 0.2115(2) 0.8545(2) 0.0396(6) Uani 1 1 d . . . . .
C11 C 0.3346(3) 0.1806(3) 0.9471(2) 0.0495(7) Uani 1 1 d . . . . .
H11 H 0.324794 0.230843 1.010625 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3578(3) 0.0772(3) 0.9476(3) 0.0597(9) Uani 1 1 d . . . . .
H12 H 0.360361 0.056823 1.010258 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3774(4) 0.0043(3) 0.8536(3) 0.0648(9) Uani 1 1 d . . . . .
H13 H 0.394326 -0.065258 0.853392 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3720(3) 0.0335(3) 0.7600(3) 0.0576(9) Uani 1 1 d . . . . .
H14 H 0.388090 -0.015305 0.697709 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1767(3) 0.7100(2) 0.9217(2) 0.0414(7) Uani 1 1 d . . . . .
C16 C 0.0584(3) 0.7495(3) 0.9004(2) 0.0530(8) Uani 1 1 d . . . . .
H16 H 0.000568 0.714876 0.836641 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0257(4) 0.8393(3) 0.9724(3) 0.0639(9) Uani 1 1 d . . . . .
H17 H -0.052670 0.865407 0.956430 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1075(4) 0.8895(3) 1.0663(3) 0.0687(10) Uani 1 1 d . . . . .
H18 H 0.084568 0.949657 1.114660 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2236(4) 0.8523(3) 1.0903(3) 0.0682(10) Uani 1 1 d . . . . .
H19 H 0.279122 0.887102 1.155021 0.082 Uiso 1 1 calc R U . . .
C20 C 0.2589(3) 0.7622(3) 1.0182(2) 0.0549(8) Uani 1 1 d . . . . .
H20 H 0.337921 0.737218 1.034944 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2687(3) 0.0855(2) 0.5679(2) 0.0484(7) Uani 1 1 d . . . . .
C22 C 0.2771(3) 0.1216(2) 0.4682(2) 0.0436(7) Uani 1 1 d . . . . .
C23 C 0.1522(4) 0.1045(3) 0.4063(2) 0.0603(9) Uani 1 1 d . . . . .
H23 H 0.064533 0.074336 0.428098 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1558(5) 0.1319(3) 0.3113(3) 0.0743(11) Uani 1 1 d . . . . .
H24 H 0.070918 0.123410 0.270590 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2869(6) 0.1719(3) 0.2777(3) 0.0798(12) Uani 1 1 d . . . . .
H25 H 0.290273 0.188276 0.213043 0.096 Uiso 1 1 calc R U . . .
C26 C 0.4116(5) 0.1877(3) 0.3386(3) 0.0736(10) Uani 1 1 d . . . . .
H26 H 0.499388 0.215299 0.315570 0.088 Uiso 1 1 calc R U . . .
C27 C 0.4077(4) 0.1629(3) 0.4344(2) 0.0600(9) Uani 1 1 d . . . . .
H27 H 0.492682 0.173936 0.476087 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7031(3) 0.4346(2) 0.6896(2) 0.0418(7) Uani 1 1 d . . . . .
C29 C 0.7144(3) 0.3238(2) 0.6676(2) 0.0481(7) Uani 1 1 d . . . . .
H29 H 0.685942 0.281459 0.714520 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7684(3) 0.2765(3) 0.5754(2) 0.0529(8) Uani 1 1 d . . . . .
H30 H 0.775701 0.201979 0.560747 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8120(3) 0.3382(3) 0.5042(2) 0.0533(8) Uani 1 1 d . . . . .
C32 C 0.8001(3) 0.4487(3) 0.5278(2) 0.0560(8) Uani 1 1 d . . . . .
H32 H 0.829135 0.491105 0.481060 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7459(3) 0.4980(3) 0.6197(2) 0.0526(8) Uani 1 1 d . . . . .
H33 H 0.738412 0.572441 0.634285 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8740(4) 0.2859(3) 0.4050(3) 0.0797(11) Uani 1 1 d . . . . .
H34A H 0.974081 0.292283 0.421391 0.119 Uiso 1 1 calc R U . . .
H34B H 0.863130 0.324914 0.353148 0.119 Uiso 1 1 calc R U . . .
H34C H 0.823998 0.207288 0.377607 0.119 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 O4 120.43(13) . . ?
O3 S1 N2 107.77(13) . . ?
O3 S1 C28 108.20(13) . . ?
O4 S1 N2 104.68(11) . . ?
O4 S1 C28 107.70(13) . . ?
N2 S1 C28 107.40(12) . . ?
C8 O1 C00U 112.4(2) . . ?
N2 N1 C1 118.2(2) . . ?
N2 N1 C8 118.5(2) . . ?
C8 N1 C1 111.1(2) . . ?
N1 N2 S1 112.84(15) . . ?
N1 N2 C7 122.7(2) . . ?
C7 N2 S1 119.23(18) . . ?
C9 N3 C8 118.0(2) . . ?
C21 N3 C8 115.6(2) . . ?
C21 N3 C9 121.2(2) . . ?
O1 C00U H00A 109.2 . . ?
O1 C00U H00B 109.2 . . ?
O1 C00U C2 112.3(2) . . ?
H00A C00U H00B 107.9 . . ?
C2 C00U H00A 109.2 . . ?
C2 C00U H00B 109.2 . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 115.0(2) . . ?
N1 C1 C10 103.1(2) . . ?
C2 C1 H1 109.4 . . ?
C10 C1 H1 109.4 . . ?
C10 C1 C2 110.2(2) . . ?
C00U C2 C1 108.7(2) . . ?
C00U C2 H2 104.6 . . ?
C00U C2 C3 113.4(2) . . ?
C1 C2 H2 104.6 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 104.6 . . ?
C2 C3 H3A 107.4 . . ?
C2 C3 H3B 107.4 . . ?
C2 C3 C4 119.6(2) . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.2(2) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C6 C5 C4 123.4(3) . . ?
C6 C5 C15 120.2(3) . . ?
C15 C5 C4 116.3(2) . . ?
C5 C6 H6 117.5 . . ?
C5 C6 C7 125.0(3) . . ?
C7 C6 H6 117.5 . . ?
N2 C7 C6 111.9(2) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O1 C8 N1 114.0(2) . . ?
O1 C8 N3 110.4(2) . . ?
O1 C8 H8 108.3 . . ?
N1 C8 N3 107.33(19) . . ?
N1 C8 H8 108.3 . . ?
N3 C8 H8 108.3 . . ?
C10 C9 N3 119.9(2) . . ?
C14 C9 N3 120.8(3) . . ?
C14 C9 C10 119.3(3) . . ?
C9 C10 C1 118.8(2) . . ?
C11 C10 C1 122.0(2) . . ?
C11 C10 C9 119.1(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C5 120.2(3) . . ?
C20 C15 C5 121.8(2) . . ?
C20 C15 C16 118.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.2(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C21 N3 122.6(3) . . ?
O2 C21 C22 119.9(3) . . ?
N3 C21 C22 117.5(2) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 120.0(3) . . ?
C27 C22 C21 121.3(3) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.7(3) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 S1 120.2(2) . . ?
C29 C28 C33 120.3(3) . . ?
C33 C28 S1 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(3) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C34 120.5(3) . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 C34 121.3(3) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 119.1(3) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 1.424(2) . ?
S1 O4 1.435(2) . ?
S1 N2 1.649(2) . ?
S1 C28 1.761(3) . ?
O1 C00U 1.459(3) . ?
O1 C8 1.411(3) . ?
O2 C21 1.215(3) . ?
N1 N2 1.394(3) . ?
N1 C1 1.477(3) . ?
N1 C8 1.426(3) . ?
N2 C7 1.489(3) . ?
N3 C8 1.488(3) . ?
N3 C9 1.443(3) . ?
N3 C21 1.386(3) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C2 1.532(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.556(4) . ?
C1 C10 1.515(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.540(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.543(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(4) . ?
C5 C6 1.329(4) . ?
C5 C15 1.495(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9800 . ?
C9 C10 1.402(4) . ?
C9 C14 1.398(4) . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(4) . ?
C15 C20 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.503(4) . ?
C22 C23 1.368(4) . ?
C22 C27 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(4) . ?
C28 C33 1.388(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(4) . ?
C31 C32 1.381(4) . ?
C31 C34 1.512(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
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 N2 C7 C6 -97.8(2) . . . . ?
S1 C28 C29 C30 -179.7(2) . . . . ?
S1 C28 C33 C32 179.6(2) . . . . ?
O1 C00U C2 C1 -47.2(3) . . . . ?
O1 C00U C2 C3 88.1(3) . . . . ?
O2 C21 C22 C23 56.3(4) . . . . ?
O2 C21 C22 C27 -118.6(3) . . . . ?
O3 S1 N2 N1 -44.3(2) . . . . ?
O3 S1 N2 C7 160.53(18) . . . . ?
O3 S1 C28 C29 27.5(3) . . . . ?
O3 S1 C28 C33 -152.1(2) . . . . ?
O4 S1 N2 N1 -173.66(17) . . . . ?
O4 S1 N2 C7 31.2(2) . . . . ?
O4 S1 C28 C29 159.2(2) . . . . ?
O4 S1 C28 C33 -20.4(3) . . . . ?
N1 N2 C7 C6 109.6(3) . . . . ?
N1 C1 C2 C00U 44.8(3) . . . . ?
N1 C1 C2 C3 -87.5(3) . . . . ?
N1 C1 C10 C9 -33.4(3) . . . . ?
N1 C1 C10 C11 143.6(3) . . . . ?
N2 S1 C28 C29 -88.6(2) . . . . ?
N2 S1 C28 C33 91.9(2) . . . . ?
N2 N1 C1 C2 93.3(3) . . . . ?
N2 N1 C1 C10 -146.7(2) . . . . ?
N2 N1 C8 O1 -86.2(3) . . . . ?
N2 N1 C8 N3 151.2(2) . . . . ?
N3 C9 C10 C1 -3.7(4) . . . . ?
N3 C9 C10 C11 179.2(3) . . . . ?
N3 C9 C14 C13 -177.8(3) . . . . ?
N3 C21 C22 C23 -125.2(3) . . . . ?
N3 C21 C22 C27 59.9(4) . . . . ?
C00U O1 C8 N1 -60.5(3) . . . . ?
C00U O1 C8 N3 60.4(3) . . . . ?
C00U C2 C3 C4 -46.3(3) . . . . ?
C1 N1 N2 S1 109.4(2) . . . . ?
C1 N1 N2 C7 -96.4(3) . . . . ?
C1 N1 C8 O1 55.7(3) . . . . ?
C1 N1 C8 N3 -66.9(3) . . . . ?
C1 C2 C3 C4 83.9(3) . . . . ?
C1 C10 C11 C12 -178.1(3) . . . . ?
C2 C1 C10 C9 89.8(3) . . . . ?
C2 C1 C10 C11 -93.2(3) . . . . ?
C2 C3 C4 C5 -106.6(3) . . . . ?
C3 C4 C5 C6 92.4(3) . . . . ?
C3 C4 C5 C15 -84.5(3) . . . . ?
C4 C5 C6 C7 2.9(4) . . . . ?
C4 C5 C15 C16 -55.7(4) . . . . ?
C4 C5 C15 C20 126.1(3) . . . . ?
C5 C6 C7 N2 -92.1(3) . . . . ?
C5 C15 C16 C17 -177.2(3) . . . . ?
C5 C15 C20 C19 177.7(3) . . . . ?
C6 C5 C15 C16 127.3(3) . . . . ?
C6 C5 C15 C20 -51.0(4) . . . . ?
C8 O1 C00U C2 56.1(3) . . . . ?
C8 N1 N2 S1 -111.4(2) . . . . ?
C8 N1 N2 C7 42.7(3) . . . . ?
C8 N1 C1 C2 -48.7(3) . . . . ?
C8 N1 C1 C10 71.3(2) . . . . ?
C8 N3 C9 C10 10.1(4) . . . . ?
C8 N3 C9 C14 -169.0(3) . . . . ?
C8 N3 C21 O2 -148.8(3) . . . . ?
C8 N3 C21 C22 32.8(3) . . . . ?
C9 N3 C8 O1 -101.4(3) . . . . ?
C9 N3 C8 N1 23.4(3) . . . . ?
C9 N3 C21 O2 5.4(4) . . . . ?
C9 N3 C21 C22 -173.1(2) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C1 C2 C00U -71.2(3) . . . . ?
C10 C1 C2 C3 156.6(2) . . . . ?
C10 C9 C14 C13 3.1(4) . . . . ?
C10 C11 C12 C13 2.3(5) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C9 -1.9(5) . . . . ?
C14 C9 C10 C1 175.4(3) . . . . ?
C14 C9 C10 C11 -1.7(4) . . . . ?
C15 C5 C6 C7 179.7(2) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C21 N3 C8 O1 53.6(3) . . . . ?
C21 N3 C8 N1 178.5(2) . . . . ?
C21 N3 C9 C10 -143.5(3) . . . . ?
C21 N3 C9 C14 37.4(4) . . . . ?
C21 C22 C23 C24 -177.1(3) . . . . ?
C21 C22 C27 C26 175.4(3) . . . . ?
C22 C23 C24 C25 2.8(5) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C24 C25 C26 -2.0(5) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C27 C22 C23 C24 -2.1(4) . . . . ?
C28 S1 N2 N1 72.0(2) . . . . ?
C28 S1 N2 C7 -83.1(2) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C29 C28 C33 C32 0.0(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C29 C30 C31 C34 178.6(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C33 C28 C29 C30 -0.2(4) . . . . ?
C34 C31 C32 C33 -178.8(3) . . . . ?
