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#$Date: 2025-10-18 01:30:26 +0300 (Sat, 18 Oct 2025) $
#$Revision: 302953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576042.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_1576042
loop_
_publ_author_name
'Huang, Jin-Yu'
'Qin, Xin-Ting'
'Rao, Han-Wen'
'Chen, Zhi-Chao'
'Zhu, Lei'
'Ouyang, Qin'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Palladium-catalysed asymmetric annulations of Morita-Baylis-Hillman
 carbonates with allenes or alkenes via migratory insertion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06910F
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H25 N O6 S'
_chemical_formula_sum            'C30 H25 N O6 S'
_chemical_formula_weight         527.57
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.834(5)
_cell_length_b                   16.834(5)
_cell_length_c                   8.235(3)
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.238
_cell_measurement_theta_min      2.420
_cell_volume                     2021.0(11)
_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      302.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0842
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16041
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_min         2.420
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.6326.
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    1.300
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0537
_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)+(0.0234P)²+0.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                4448
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06910f2.cif
_cod_data_source_block           4e
_cod_original_cell_volume        2021.1(14)
_cod_database_code               1576042
_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.
;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10A, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C10A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C10A) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28)
5.d X=CH2 refined with riding coordinates:
 C20(H20A,H20B)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.29670(8) 0.14714(8) 0.36168(13) 0.0364(3) Uani 1 1 d . . . . .
O1 O 0.2244(2) 0.1295(2) 0.2521(4) 0.0477(9) Uani 1 1 d . . . . .
O2 O 0.3912(3) 0.2005(2) 0.3141(4) 0.0495(9) Uani 1 1 d . . . . .
O6 O 0.3602(3) 0.5431(3) 0.6945(5) 0.0693(13) Uani 1 1 d . . . . .
O4 O 0.3476(2) 0.3659(2) 0.2803(4) 0.0391(7) Uani 1 1 d . . . . .
O5 O 0.5560(2) 0.4188(2) 0.7064(3) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.2858(2) 0.2016(2) 0.5160(4) 0.0315(8) Uani 1 1 d . . . . .
C2 C 0.4180(3) 0.3683(3) 0.5417(5) 0.0266(8) Uani 1 1 d . . . . .
O3 O 0.4533(3) 0.5467(2) 0.4960(4) 0.0531(9) Uani 1 1 d . . . . .
C4 C 0.5071(3) 0.4086(3) 0.2910(5) 0.0281(9) Uani 1 1 d . . . . .
C1 C 0.2466(5) -0.2228(4) 0.5596(10) 0.082(2) Uani 1 1 d . . . . .
H1A H 0.2239 -0.2379 0.6687 0.123 Uiso 1 1 calc R U . . .
H1B H 0.3049 -0.2198 0.5523 0.123 Uiso 1 1 calc R U . . .
H1C H 0.2040 -0.2690 0.4867 0.123 Uiso 1 1 calc R U . . .
C30 C 0.2576(4) -0.1305(4) 0.5136(7) 0.0535(14) Uani 1 1 d . . . . .
C3 C 0.3429(4) -0.0512(4) 0.5226(7) 0.0569(15) Uani 1 1 d . . . . .
H3 H 0.3931 -0.0550 0.5590 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3547(4) 0.0338(4) 0.4786(6) 0.0468(12) Uani 1 1 d . . . . .
H29 H 0.4124 0.0860 0.4842 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2803(3) 0.0399(3) 0.4268(5) 0.0364(10) Uani 1 1 d . . . . .
C6 C 0.3673(3) 0.2661(3) 0.6098(5) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.4106 0.2434 0.6156 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3803(3) 0.4144(3) 0.6481(5) 0.0326(9) Uani 1 1 d . . . . .
C8 C 0.3952(4) 0.5073(3) 0.6181(6) 0.0420(11) Uani 1 1 d . . . . .
C9 C 0.4760(5) 0.6392(4) 0.4491(8) 0.0709(19) Uani 1 1 d . . . . .
H9AA H 0.4290 0.6367 0.3778 0.085 Uiso 0.69(2) 1 calc R U P A 1
H9AB H 0.4794 0.6744 0.5447 0.085 Uiso 0.69(2) 1 calc R U P A 1
H9BC H 0.5242 0.6843 0.5181 0.085 Uiso 0.31(2) 1 calc R U P A 2
H9BD H 0.4226 0.6465 0.4584 0.085 Uiso 0.31(2) 1 calc R U P A 2
C10 C 0.5628(10) 0.6819(8) 0.3672(19) 0.084(5) Uani 0.69(2) 1 d . U P A 1
H10A H 0.6093 0.6861 0.4398 0.126 Uiso 0.69(2) 1 calc R U P A 1
H10B H 0.5778 0.7424 0.3328 0.126 Uiso 0.69(2) 1 calc R U P A 1
H10C H 0.5593 0.6460 0.2742 0.126 Uiso 0.69(2) 1 calc R U P A 1
C11 C 0.1843(4) -0.1225(3) 0.4603(6) 0.0490(13) Uani 1 1 d . . . . .
H11 H 0.1267 -0.1747 0.4530 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1946(4) -0.0380(3) 0.4172(6) 0.0428(12) Uani 1 1 d . . . . .
H12 H 0.1443 -0.0338 0.3822 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1949(3) 0.1845(3) 0.5594(5) 0.0350(10) Uani 1 1 d . . . . .
C14 C 0.1655(3) 0.2421(4) 0.5027(6) 0.0423(11) Uani 1 1 d . . . . .
H14 H 0.2030 0.2904 0.4341 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0802(4) 0.2286(5) 0.5472(7) 0.0569(15) Uani 1 1 d . . . . .
H15 H 0.0603 0.2676 0.5085 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0258(4) 0.1578(5) 0.6478(6) 0.069(2) Uani 1 1 d . . . . .
H16 H -0.0310 0.1492 0.6792 0.083 Uiso 1 1 calc R U . . .
C17 C 0.0540(4) 0.0990(5) 0.7031(7) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.0159 0.0507 0.7710 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1389(3) 0.1111(4) 0.6586(6) 0.0474(13) Uani 1 1 d . . . . .
H18 H 0.1578 0.0708 0.6946 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3405(3) 0.2786(3) 0.7806(5) 0.0344(10) Uani 1 1 d . . . . .
C20 C 0.3230(3) 0.2216(4) 0.9028(5) 0.0487(13) Uani 1 1 d . . . . .
H20A H 0.3092 0.2354 1.0046 0.058 Uiso 1 1 calc R U . . .
H20B H 0.3243 0.1676 0.8872 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3417(3) 0.3651(3) 0.7812(5) 0.0377(10) Uani 1 1 d . . . . .
H21 H 0.3181 0.3842 0.8651 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5222(3) 0.4081(3) 0.5728(5) 0.0295(9) Uani 1 1 d . . . . .
C23 C 0.5687(3) 0.4252(3) 0.4161(5) 0.0278(9) Uani 1 1 d . . . . .
C24 C 0.4145(3) 0.3786(3) 0.3566(5) 0.0277(9) Uani 1 1 d . . . . .
C25 C 0.5348(3) 0.4195(3) 0.1303(5) 0.0348(10) Uani 1 1 d . . . . .
H25 H 0.4939 0.4097 0.0464 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6253(3) 0.4455(3) 0.0988(5) 0.0397(11) Uani 1 1 d . . . . .
H26 H 0.6452 0.4524 -0.0084 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6873(3) 0.4616(3) 0.2232(6) 0.0411(11) Uani 1 1 d . . . . .
H27 H 0.7476 0.4785 0.1987 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6596(3) 0.4527(3) 0.3839(5) 0.0383(11) Uani 1 1 d . . . . .
H28 H 0.7010 0.4648 0.4680 0.046 Uiso 1 1 calc R U . . .
C10A C 0.507(3) 0.651(2) 0.278(4) 0.088(8) Uani 0.31(2) 1 d . U P A 2
H10D H 0.5659 0.6541 0.2732 0.132 Uiso 0.31(2) 1 calc R U P A 2
H10E H 0.5129 0.7064 0.2349 0.132 Uiso 0.31(2) 1 calc R U P A 2
H10F H 0.4637 0.5995 0.2148 0.132 Uiso 0.31(2) 1 calc R U P A 2
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
O1 S1 O2 121.5(2) . . ?
O1 S1 N1 106.6(2) . . ?
O1 S1 C5 107.4(2) . . ?
O2 S1 N1 105.2(2) . . ?
O2 S1 C5 106.3(2) . . ?
N1 S1 C5 109.5(2) . . ?
C6 N1 S1 119.9(3) . . ?
C13 N1 S1 118.9(3) . . ?
C13 N1 C6 121.2(3) . . ?
C7 C2 C6 102.5(3) . . ?
C7 C2 C22 110.9(3) . . ?
C7 C2 C24 118.0(3) . . ?
C22 C2 C6 106.7(3) . . ?
C24 C2 C6 116.2(3) . . ?
C24 C2 C22 102.3(3) . . ?
C8 O3 C9 118.0(4) . . ?
C23 C4 C24 110.5(4) . . ?
C25 C4 C23 121.0(4) . . ?
C25 C4 C24 128.5(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C1 H1A 109.5 . . ?
C30 C1 H1B 109.5 . . ?
C30 C1 H1C 109.5 . . ?
C3 C30 C1 120.6(6) . . ?
C11 C30 C1 121.5(5) . . ?
C11 C30 C3 117.9(5) . . ?
C30 C3 H3 119.3 . . ?
C29 C3 C30 121.5(5) . . ?
C29 C3 H3 119.3 . . ?
C3 C29 H29 120.3 . . ?
C5 C29 C3 119.4(5) . . ?
C5 C29 H29 120.3 . . ?
C29 C5 S1 119.2(4) . . ?
C29 C5 C12 120.3(5) . . ?
C12 C5 S1 120.4(4) . . ?
N1 C6 C2 114.2(3) . . ?
N1 C6 H6 109.8 . . ?
N1 C6 C19 110.8(3) . . ?
C2 C6 H6 109.8 . . ?
C19 C6 C2 102.3(3) . . ?
C19 C6 H6 109.8 . . ?
C8 C7 C2 123.9(4) . . ?
C21 C7 C2 111.0(4) . . ?
C21 C7 C8 124.7(4) . . ?
O6 C8 O3 124.5(5) . . ?
O6 C8 C7 125.0(5) . . ?
O3 C8 C7 110.4(4) . . ?
O3 C9 H9AA 110.0 . . ?
O3 C9 H9AB 110.0 . . ?
O3 C9 H9BC 110.5 . . ?
O3 C9 H9BD 110.5 . . ?
O3 C9 C10A 106.1(11) . . ?
H9AA C9 H9AB 108.4 . . ?
H9BC C9 H9BD 108.7 . . ?
C10 C9 O3 108.5(7) . . ?
C10 C9 H9AA 110.0 . . ?
C10 C9 H9AB 110.0 . . ?
C10A C9 H9BC 110.5 . . ?
C10A C9 H9BD 110.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C30 C11 H11 119.3 . . ?
C30 C11 C12 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C5 C12 C11 119.5(5) . . ?
C5 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 N1 119.5(4) . . ?
C14 C13 C18 120.4(4) . . ?
C18 C13 N1 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.5(6) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C6 125.4(5) . . ?
C20 C19 C21 128.0(5) . . ?
C21 C19 C6 106.6(3) . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C7 C21 C19 112.4(4) . . ?
C7 C21 H21 123.8 . . ?
C19 C21 H21 123.8 . . ?
O5 C22 C2 124.0(4) . . ?
O5 C22 C23 127.4(4) . . ?
C23 C22 C2 108.5(3) . . ?
C4 C23 C22 110.1(4) . . ?
C28 C23 C4 120.9(4) . . ?
C28 C23 C22 129.0(4) . . ?
O4 C24 C2 125.3(4) . . ?
O4 C24 C4 126.8(4) . . ?
C4 C24 C2 107.9(3) . . ?
C4 C25 H25 121.1 . . ?
C26 C25 C4 117.8(4) . . ?
C26 C25 H25 121.1 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 118.3(4) . . ?
C23 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 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 O1 1.423(4) . ?
S1 O2 1.436(4) . ?
S1 N1 1.631(4) . ?
S1 C5 1.767(5) . ?
O6 C8 1.209(6) . ?
O4 C24 1.212(5) . ?
O5 C22 1.210(5) . ?
N1 C6 1.473(5) . ?
N1 C13 1.452(6) . ?
C2 C6 1.591(6) . ?
C2 C7 1.506(6) . ?
C2 C22 1.554(6) . ?
C2 C24 1.539(5) . ?
O3 C8 1.326(6) . ?
O3 C9 1.459(6) . ?
C4 C23 1.388(6) . ?
C4 C24 1.480(6) . ?
C4 C25 1.384(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C30 1.518(8) . ?
C30 C3 1.390(8) . ?
C30 C11 1.378(8) . ?
C3 H3 0.9300 . ?
C3 C29 1.389(7) . ?
C29 H29 0.9300 . ?
C29 C5 1.375(7) . ?
C5 C12 1.384(7) . ?
C6 H6 0.9800 . ?
C6 C19 1.523(6) . ?
C7 C8 1.475(7) . ?
C7 C21 1.332(6) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.434(13) . ?
C9 C10A 1.48(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(7) . ?
C13 C18 1.385(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.318(6) . ?
C19 C21 1.447(7) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.461(6) . ?
C23 C28 1.385(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(6) . ?
C28 H28 0.9300 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 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 N1 C6 C2 88.4(4) . . . . ?
S1 N1 C6 C19 -156.7(3) . . . . ?
S1 N1 C13 C14 -95.7(5) . . . . ?
S1 N1 C13 C18 84.9(5) . . . . ?
S1 C5 C12 C11 176.3(4) . . . . ?
O1 S1 N1 C6 -151.3(3) . . . . ?
O1 S1 N1 C13 29.4(4) . . . . ?
O1 S1 C5 C29 154.6(4) . . . . ?
O1 S1 C5 C12 -21.8(4) . . . . ?
O2 S1 N1 C6 -21.1(4) . . . . ?
O2 S1 N1 C13 159.6(3) . . . . ?
O2 S1 C5 C29 23.1(4) . . . . ?
O2 S1 C5 C12 -153.3(4) . . . . ?
O5 C22 C23 C4 -177.2(4) . . . . ?
O5 C22 C23 C28 3.7(8) . . . . ?
N1 S1 C5 C29 -90.0(4) . . . . ?
N1 S1 C5 C12 93.6(4) . . . . ?
N1 C6 C19 C20 80.3(5) . . . . ?
N1 C6 C19 C21 -101.7(4) . . . . ?
N1 C13 C14 C15 -177.9(4) . . . . ?
N1 C13 C18 C17 177.4(4) . . . . ?
C2 C6 C19 C20 -157.6(4) . . . . ?
C2 C6 C19 C21 20.4(4) . . . . ?
C2 C7 C8 O6 174.2(5) . . . . ?
C2 C7 C8 O3 -6.4(6) . . . . ?
C2 C7 C21 C19 -4.3(5) . . . . ?
C2 C22 C23 C4 5.3(5) . . . . ?
C2 C22 C23 C28 -173.7(4) . . . . ?
C4 C23 C28 C27 -1.1(7) . . . . ?
C4 C25 C26 C27 -0.9(7) . . . . ?
C1 C30 C3 C29 178.9(6) . . . . ?
C1 C30 C11 C12 -179.5(5) . . . . ?
C30 C3 C29 C5 0.8(8) . . . . ?
C30 C11 C12 C5 0.4(7) . . . . ?
C3 C30 C11 C12 -0.2(8) . . . . ?
C3 C29 C5 S1 -177.0(4) . . . . ?
C3 C29 C5 C12 -0.6(7) . . . . ?
C29 C5 C12 C11 0.0(7) . . . . ?
C5 S1 N1 C6 92.8(3) . . . . ?
C5 S1 N1 C13 -86.5(4) . . . . ?
C6 N1 C13 C14 85.0(5) . . . . ?
C6 N1 C13 C18 -94.4(5) . . . . ?
C6 C2 C7 C8 -170.2(4) . . . . ?
C6 C2 C7 C21 17.0(5) . . . . ?
C6 C2 C22 O5 -62.9(5) . . . . ?
C6 C2 C22 C23 114.6(3) . . . . ?
C6 C2 C24 O4 73.1(5) . . . . ?
C6 C2 C24 C4 -108.1(4) . . . . ?
C6 C19 C21 C7 -11.2(5) . . . . ?
C7 C2 C6 N1 97.8(4) . . . . ?
C7 C2 C6 C19 -22.0(4) . . . . ?
C7 C2 C22 O5 48.0(5) . . . . ?
C7 C2 C22 C23 -134.5(4) . . . . ?
C7 C2 C24 O4 -49.1(6) . . . . ?
C7 C2 C24 C4 129.6(4) . . . . ?
C8 O3 C9 C10 156.9(9) . . . . ?
C8 O3 C9 C10A -157.0(16) . . . . ?
C8 C7 C21 C19 -177.0(4) . . . . ?
C9 O3 C8 O6 -0.7(8) . . . . ?
C9 O3 C8 C7 179.9(5) . . . . ?
C11 C30 C3 C29 -0.4(8) . . . . ?
C13 N1 C6 C2 -92.3(4) . . . . ?
C13 N1 C6 C19 22.5(5) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C13 C18 C17 -2.0(7) . . . . ?
C14 C15 C16 C17 -1.1(9) . . . . ?
C15 C16 C17 C18 0.6(9) . . . . ?
C16 C17 C18 C13 1.0(8) . . . . ?
C18 C13 C14 C15 1.5(7) . . . . ?
C20 C19 C21 C7 166.8(5) . . . . ?
C21 C7 C8 O6 -14.0(8) . . . . ?
C21 C7 C8 O3 165.4(5) . . . . ?
C22 C2 C6 N1 -145.6(3) . . . . ?
C22 C2 C6 C19 94.6(4) . . . . ?
C22 C2 C7 C8 76.2(5) . . . . ?
C22 C2 C7 C21 -96.6(4) . . . . ?
C22 C2 C24 O4 -171.1(4) . . . . ?
C22 C2 C24 C4 7.7(4) . . . . ?
C22 C23 C28 C27 177.9(4) . . . . ?
C23 C4 C24 O4 173.7(4) . . . . ?
C23 C4 C24 C2 -5.0(4) . . . . ?
C23 C4 C25 C26 1.4(6) . . . . ?
C24 C2 C6 N1 -32.3(5) . . . . ?
C24 C2 C6 C19 -152.1(3) . . . . ?
C24 C2 C7 C8 -41.2(6) . . . . ?
C24 C2 C7 C21 146.0(4) . . . . ?
C24 C2 C22 O5 174.6(4) . . . . ?
C24 C2 C22 C23 -7.9(4) . . . . ?
C24 C4 C23 C22 -0.2(5) . . . . ?
C24 C4 C23 C28 178.9(4) . . . . ?
C24 C4 C25 C26 -177.8(4) . . . . ?
C25 C4 C23 C22 -179.6(4) . . . . ?
C25 C4 C23 C28 -0.4(6) . . . . ?
C25 C4 C24 O4 -7.0(7) . . . . ?
C25 C4 C24 C2 174.3(4) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C23 1.6(7) . . . . ?
