# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_wyh_yq_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2235969'
loop_
_audit_author_name
_audit_author_address
'Yang qi'
;sichuan university
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 N2 O9 S4'
_chemical_formula_sum            'C36 H34 N2 O9 S4'
_chemical_formula_weight         766.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2497(16)
_cell_length_b                   12.986(2)
_cell_length_c                   13.162(2)
_cell_angle_alpha                107.008(5)
_cell_angle_beta                 94.207(5)
_cell_angle_gamma                101.192(5)
_cell_volume                     1786.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.191
_cell_measurement_theta_min      2.689
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1614 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.7051.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39078
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             6278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.021
_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)+(0.0683P)²+0.7041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_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:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37028(7) 0.82191(7) 0.85236(6) 0.0477(2) Uani 1 1 d . . . . .
S2 S 0.30663(7) 0.22161(6) 0.48703(6) 0.0425(2) Uani 1 1 d . . . . .
S3 S 0.17931(7) 0.78791(7) 0.98807(6) 0.0515(2) Uani 1 1 d . . . . .
S4 S 0.13080(6) 0.23545(6) 0.64117(5) 0.0411(2) Uani 1 1 d . . . . .
O1 O 0.3434(2) 0.1437(2) 0.53070(17) 0.0609(6) Uani 1 1 d . . . . .
O2 O 0.0943(2) 0.6921(2) 0.9903(2) 0.0825(9) Uani 1 1 d . . . . .
O3 O 0.1381(2) 0.8727(2) 0.95849(19) 0.0751(8) Uani 1 1 d . . . . .
O4 O 0.3786(2) 0.93213(19) 0.91715(17) 0.0657(7) Uani 1 1 d . . . . .
O5 O 0.4757(2) 0.7767(2) 0.84366(19) 0.0637(7) Uani 1 1 d . . . . .
O6 O 0.7894(2) 0.4816(2) 0.8373(2) 0.0680(7) Uani 1 1 d . . . . .
O7 O 0.0924(2) 0.12344(18) 0.57647(16) 0.0561(6) Uani 1 1 d . . . . .
O8 O 0.04315(18) 0.30145(19) 0.66452(16) 0.0525(6) Uani 1 1 d . . . . .
O9 O 0.3962(2) 0.30208(19) 0.46281(18) 0.0611(6) Uani 1 1 d . . . . .
N1 N 0.2696(2) 0.7384(2) 0.89859(18) 0.0447(6) Uani 1 1 d . . . . .
N2 N 0.2315(2) 0.29740(19) 0.57705(17) 0.0378(5) Uani 1 1 d . . . . .
C35 C 0.4298(2) 0.4836(2) 0.7370(2) 0.0360(6) Uani 1 1 d . . . . .
C36 C 0.2066(3) 0.2403(2) 0.7659(2) 0.0413(7) Uani 1 1 d . . . . .
C1 C 0.2120(4) 0.7936(4) 0.5180(3) 0.0751(12) Uani 1 1 d . . . . .
H1 H 0.1801 0.7890 0.4492 0.090 Uiso 1 1 calc R U . . .
C2 C 0.3049(3) 0.7437(3) 0.5321(3) 0.0622(9) Uani 1 1 d . . . . .
H2 H 0.3373 0.7065 0.4728 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3519(3) 0.7477(3) 0.6346(2) 0.0503(8) Uani 1 1 d . . . . .
H3 H 0.4145 0.7127 0.6446 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3029(3) 0.8052(3) 0.7208(2) 0.0466(7) Uani 1 1 d . . . . .
C5 C 0.2886(3) 0.6248(3) 0.8830(2) 0.0481(7) Uani 1 1 d . . . . .
H5A H 0.2472 0.5942 0.9333 0.058 Uiso 1 1 calc R U . . .
H5B H 0.3753 0.6283 0.8979 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2406(3) 0.5501(2) 0.7702(2) 0.0412(7) Uani 1 1 d . . . . .
H6 H 0.1606 0.5475 0.7440 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3014(2) 0.4879(2) 0.7052(2) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.2471(3) 0.4197(2) 0.5905(2) 0.0395(6) Uani 1 1 d . . . . .
H8 H 0.3110 0.4360 0.5471 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2026(3) 0.1509(2) 0.3688(2) 0.0411(7) Uani 1 1 d . . . . .
C10 C 0.1914(4) 0.2030(3) 0.2916(3) 0.0638(10) Uani 1 1 d . . . . .
H10 H 0.2352 0.2750 0.3037 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1148(4) 0.1471(4) 0.1966(3) 0.0763(12) Uani 1 1 d . . . . .
H11 H 0.1065 0.1818 0.1447 0.092 Uiso 1 1 calc R U . . .
C12 C 0.0518(3) 0.0423(4) 0.1785(3) 0.0682(11) Uani 1 1 d . . . . .
H12 H -0.0002 0.0055 0.1144 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1396(3) 0.0441(3) 0.3505(2) 0.0553(8) Uani 1 1 d . . . . .
H13 H 0.1472 0.0085 0.4018 0.066 Uiso 1 1 calc R U . . .
C14 C 0.0637(3) -0.0099(3) 0.2529(3) 0.0643(10) Uani 1 1 d . . . . .
H14 H 0.0208 -0.0825 0.2387 0.077 Uiso 1 1 calc R U . . .
C15 C 0.1346(3) 0.4464(3) 0.5414(3) 0.0551(8) Uani 1 1 d . . . . .
H15A H 0.0706 0.4405 0.5851 0.083 Uiso 1 1 calc R U . . .
H15B H 0.1073 0.3953 0.4705 0.083 Uiso 1 1 calc R U . . .
H15C H 0.1551 0.5203 0.5375 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2727(3) 0.8445(3) 1.1133(2) 0.0456(7) Uani 1 1 d . . . . .
C17 C 0.2884(4) 0.7765(3) 1.1735(3) 0.0748(12) Uani 1 1 d . . . . .
H17 H 0.2493 0.7020 1.1488 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3631(5) 0.8202(4) 1.2713(3) 0.0965(16) Uani 1 1 d . . . . .
H18 H 0.3758 0.7745 1.3119 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4178(4) 0.9292(5) 1.3083(3) 0.0853(14) Uani 1 1 d . . . . .
H19 H 0.4662 0.9581 1.3749 0.102 Uiso 1 1 calc R U . . .
C20 C 0.4026(3) 0.9965(4) 1.2493(3) 0.0679(11) Uani 1 1 d . . . . .
H20 H 0.4407 1.0712 1.2759 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3308(3) 0.9551(3) 1.1496(2) 0.0540(8) Uani 1 1 d . . . . .
H21 H 0.3221 1.0009 1.1082 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1651(4) 0.8510(5) 0.6053(3) 0.0900(15) Uani 1 1 d . . . . .
H22 H 0.1022 0.8856 0.5951 0.108 Uiso 1 1 calc R U . . .
C23 C 0.2106(4) 0.8575(4) 0.7074(3) 0.0751(12) Uani 1 1 d . . . . .
H23 H 0.1793 0.8967 0.7665 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5213(3) 0.5074(2) 0.6764(2) 0.0442(7) Uani 1 1 d . . . . .
H24 H 0.5009 0.5236 0.6139 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6415(3) 0.5078(3) 0.7065(3) 0.0490(8) Uani 1 1 d . . . . .
H25 H 0.7011 0.5246 0.6649 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6731(3) 0.4830(2) 0.7988(3) 0.0477(7) Uani 1 1 d . . . . .
C27 C 0.5832(3) 0.4586(3) 0.8601(3) 0.0506(8) Uani 1 1 d . . . . .
H27 H 0.6039 0.4425 0.9226 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4639(3) 0.4579(2) 0.8290(2) 0.0419(7) Uani 1 1 d . . . . .
H28 H 0.4044 0.4398 0.8703 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8851(3) 0.5006(4) 0.7749(4) 0.0894(14) Uani 1 1 d . . . . .
H29A H 0.8678 0.4437 0.7066 0.134 Uiso 1 1 calc R U . . .
H29B H 0.9614 0.4995 0.8120 0.134 Uiso 1 1 calc R U . . .
H29C H 0.8904 0.5713 0.7643 0.134 Uiso 1 1 calc R U . . .
C30 C 0.2934(3) 0.1793(3) 0.7698(3) 0.0607(9) Uani 1 1 d . . . . .
H30 H 0.3187 0.1403 0.7071 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3424(4) 0.1770(4) 0.8685(3) 0.0745(11) Uani 1 1 d . . . . .
H31 H 0.4023 0.1374 0.8722 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3033(4) 0.2325(4) 0.9608(3) 0.0717(11) Uani 1 1 d . . . . .
H32 H 0.3363 0.2301 1.0267 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2164(3) 0.2912(3) 0.9560(3) 0.0648(10) Uani 1 1 d . . . . .
H33 H 0.1895 0.3280 1.0188 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1670(3) 0.2968(3) 0.8582(2) 0.0500(8) Uani 1 1 d . . . . .
H34 H 0.1085 0.3379 0.8552 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 1.417(2) . ?
S1 O5 1.419(2) . ?
S1 N1 1.685(3) . ?
S1 C4 1.773(3) . ?
S2 O1 1.412(2) . ?
S2 O9 1.429(2) . ?
S2 N2 1.696(2) . ?
S2 C9 1.764(3) . ?
S3 O2 1.424(3) . ?
S3 O3 1.415(3) . ?
S3 N1 1.679(2) . ?
S3 C16 1.760(3) . ?
S4 O7 1.416(2) . ?
S4 O8 1.421(2) . ?
S4 N2 1.681(2) . ?
S4 C36 1.772(3) . ?
O6 C26 1.374(4) . ?
O6 C29 1.427(5) . ?
N1 C5 1.489(4) . ?
N2 C8 1.519(4) . ?
C35 C7 1.491(4) . ?
C35 C24 1.390(4) . ?
C35 C28 1.394(4) . ?
C36 C30 1.379(4) . ?
C36 C34 1.378(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.361(5) . ?
C1 C22 1.375(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(4) . ?
C4 C23 1.374(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.507(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.322(4) . ?
C7 C8 1.520(4) . ?
C8 H8 0.9800 . ?
C8 C15 1.523(4) . ?
C9 C10 1.387(4) . ?
C9 C13 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.350(6) . ?
C12 H12 0.9300 . ?
C12 C14 1.356(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.375(5) . ?
C16 C21 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.353(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(5) . ?
C26 C27 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(5) . ?
C34 H34 0.9300 . ?

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
O4 S1 O5 120.66(16) . . ?
O4 S1 N1 107.60(14) . . ?
O4 S1 C4 108.68(15) . . ?
O5 S1 N1 105.76(14) . . ?
O5 S1 C4 107.80(14) . . ?
N1 S1 C4 105.32(14) . . ?
O1 S2 O9 120.12(15) . . ?
O1 S2 N2 107.64(13) . . ?
O1 S2 C9 109.12(15) . . ?
O9 S2 N2 104.34(12) . . ?
O9 S2 C9 107.23(14) . . ?
N2 S2 C9 107.78(13) . . ?
O2 S3 N1 104.26(14) . . ?
O2 S3 C16 107.98(17) . . ?
O3 S3 O2 120.52(18) . . ?
O3 S3 N1 107.15(15) . . ?
O3 S3 C16 109.69(16) . . ?
N1 S3 C16 106.30(13) . . ?
O7 S4 O8 119.68(14) . . ?
O7 S4 N2 106.31(12) . . ?
O7 S4 C36 108.41(14) . . ?
O8 S4 N2 106.25(12) . . ?
O8 S4 C36 106.85(13) . . ?
N2 S4 C36 109.01(12) . . ?
C26 O6 C29 118.2(3) . . ?
S3 N1 S1 122.04(15) . . ?
C5 N1 S1 116.63(19) . . ?
C5 N1 S3 119.0(2) . . ?
S4 N2 S2 120.26(14) . . ?
C8 N2 S2 118.93(17) . . ?
C8 N2 S4 120.53(17) . . ?
C24 C35 C7 120.8(2) . . ?
C24 C35 C28 117.3(3) . . ?
C28 C35 C7 121.9(2) . . ?
C30 C36 S4 120.7(2) . . ?
C34 C36 S4 118.0(2) . . ?
C34 C36 C30 120.9(3) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C22 120.2(3) . . ?
C22 C1 H1 119.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 S1 118.8(2) . . ?
C23 C4 S1 119.3(2) . . ?
C23 C4 C3 121.7(3) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.5(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6 116.9 . . ?
C7 C6 C5 126.1(3) . . ?
C7 C6 H6 116.9 . . ?
C35 C7 C8 115.1(2) . . ?
C6 C7 C35 122.6(2) . . ?
C6 C7 C8 122.2(3) . . ?
N2 C8 C7 110.0(2) . . ?
N2 C8 H8 104.9 . . ?
N2 C8 C15 112.9(2) . . ?
C7 C8 H8 104.9 . . ?
C7 C8 C15 117.9(2) . . ?
C15 C8 H8 104.9 . . ?
C10 C9 S2 118.7(2) . . ?
C13 C9 S2 120.7(2) . . ?
C13 C9 C10 120.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C14 120.6(3) . . ?
C14 C12 H12 119.7 . . ?
C9 C13 H13 120.9 . . ?
C9 C13 C14 118.2(3) . . ?
C14 C13 H13 120.9 . . ?
C12 C14 C13 120.9(4) . . ?
C12 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 S3 118.9(3) . . ?
C17 C16 C21 120.6(3) . . ?
C21 C16 S3 120.5(2) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 118.6(3) . . ?
C16 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C1 C22 H22 119.7 . . ?
C23 C22 C1 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C4 C23 C22 118.9(3) . . ?
C4 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C35 C24 H24 119.1 . . ?
C25 C24 C35 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
O6 C26 C25 125.1(3) . . ?
O6 C26 C27 115.6(3) . . ?
C25 C26 C27 119.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C35 C28 H28 119.2 . . ?
C27 C28 C35 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C30 H30 120.5 . . ?
C36 C30 C31 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C36 C34 C33 118.7(3) . . ?
C36 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?

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 C5 C6 -79.6(3) . . . . ?
S1 C4 C23 C22 175.2(4) . . . . ?
S2 N2 C8 C7 -119.6(2) . . . . ?
S2 N2 C8 C15 106.6(2) . . . . ?
S2 C9 C10 C11 177.0(3) . . . . ?
S2 C9 C13 C14 -176.4(2) . . . . ?
S3 N1 C5 C6 117.4(2) . . . . ?
S3 C16 C17 C18 179.1(3) . . . . ?
S3 C16 C21 C20 179.4(2) . . . . ?
S4 N2 C8 C7 66.4(3) . . . . ?
S4 N2 C8 C15 -67.4(3) . . . . ?
S4 C36 C30 C31 -174.0(3) . . . . ?
S4 C36 C34 C33 173.0(3) . . . . ?
O1 S2 N2 S4 -42.42(19) . . . . ?
O1 S2 N2 C8 143.6(2) . . . . ?
O1 S2 C9 C10 -154.9(3) . . . . ?
O1 S2 C9 C13 21.1(3) . . . . ?
O2 S3 N1 S1 169.47(19) . . . . ?
O2 S3 N1 C5 -28.5(3) . . . . ?
O2 S3 C16 C17 25.1(3) . . . . ?
O2 S3 C16 C21 -156.0(3) . . . . ?
O3 S3 N1 S1 40.7(2) . . . . ?
O3 S3 N1 C5 -157.3(2) . . . . ?
O3 S3 C16 C17 158.1(3) . . . . ?
O3 S3 C16 C21 -22.9(3) . . . . ?
O4 S1 N1 S3 11.4(2) . . . . ?
O4 S1 N1 C5 -151.0(2) . . . . ?
O4 S1 C4 C3 137.1(3) . . . . ?
O4 S1 C4 C23 -37.5(3) . . . . ?
O5 S1 N1 S3 141.64(17) . . . . ?
O5 S1 N1 C5 -20.8(2) . . . . ?
O5 S1 C4 C3 4.7(3) . . . . ?
O5 S1 C4 C23 -169.8(3) . . . . ?
O6 C26 C27 C28 179.9(3) . . . . ?
O7 S4 N2 S2 -22.63(19) . . . . ?
O7 S4 N2 C8 151.3(2) . . . . ?
O7 S4 C36 C30 46.5(3) . . . . ?
O7 S4 C36 C34 -126.6(2) . . . . ?
O8 S4 N2 S2 -151.14(15) . . . . ?
O8 S4 N2 C8 22.8(2) . . . . ?
O8 S4 C36 C30 176.7(3) . . . . ?
O8 S4 C36 C34 3.7(3) . . . . ?
O9 S2 N2 S4 -171.08(16) . . . . ?
O9 S2 N2 C8 14.9(2) . . . . ?
O9 S2 C9 C10 -23.4(3) . . . . ?
O9 S2 C9 C13 152.7(2) . . . . ?
N1 S1 C4 C3 -107.8(3) . . . . ?
N1 S1 C4 C23 77.6(3) . . . . ?
N1 S3 C16 C17 -86.3(3) . . . . ?
N1 S3 C16 C21 92.6(3) . . . . ?
N1 C5 C6 C7 128.6(3) . . . . ?
N2 S2 C9 C10 88.4(3) . . . . ?
N2 S2 C9 C13 -95.5(3) . . . . ?
N2 S4 C36 C30 -68.9(3) . . . . ?
N2 S4 C36 C34 118.1(2) . . . . ?
C35 C7 C8 N2 67.1(3) . . . . ?
C35 C7 C8 C15 -161.5(3) . . . . ?
C35 C24 C25 C26 0.6(5) . . . . ?
C36 S4 N2 S2 94.04(17) . . . . ?
C36 S4 N2 C8 -92.0(2) . . . . ?
C36 C30 C31 C32 1.4(6) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C22 C23 C4 -0.4(7) . . . . ?
C2 C1 C22 C23 -0.7(7) . . . . ?
C2 C3 C4 S1 -174.5(3) . . . . ?
C2 C3 C4 C23 0.0(5) . . . . ?
C3 C4 C23 C22 0.8(6) . . . . ?
C4 S1 N1 S3 -104.36(18) . . . . ?
C4 S1 N1 C5 93.2(2) . . . . ?
C5 C6 C7 C35 0.3(5) . . . . ?
C5 C6 C7 C8 -176.7(3) . . . . ?
C6 C7 C8 N2 -115.6(3) . . . . ?
C6 C7 C8 C15 15.7(4) . . . . ?
C7 C35 C24 C25 177.7(3) . . . . ?
C7 C35 C28 C27 -177.3(3) . . . . ?
C9 S2 N2 S4 75.15(18) . . . . ?
C9 S2 N2 C8 -98.9(2) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C9 C13 C14 C12 -0.6(5) . . . . ?
C10 C9 C13 C14 -0.5(5) . . . . ?
C10 C11 C12 C14 -0.6(6) . . . . ?
C11 C12 C14 C13 1.1(6) . . . . ?
C13 C9 C10 C11 1.0(5) . . . . ?
C16 S3 N1 S1 -76.6(2) . . . . ?
C16 S3 N1 C5 85.5(2) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C17 C16 C21 C20 -1.7(5) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C16 1.7(5) . . . . ?
C21 C16 C17 C18 0.1(6) . . . . ?
C22 C1 C2 C3 1.4(6) . . . . ?
C24 C35 C7 C6 -124.0(3) . . . . ?
C24 C35 C7 C8 53.3(4) . . . . ?
C24 C35 C28 C27 1.5(4) . . . . ?
C24 C25 C26 O6 -179.5(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C35 -1.3(5) . . . . ?
C28 C35 C7 C6 54.8(4) . . . . ?
C28 C35 C7 C8 -128.0(3) . . . . ?
C28 C35 C24 C25 -1.2(4) . . . . ?
C29 O6 C26 C25 -3.9(5) . . . . ?
C29 O6 C26 C27 176.9(3) . . . . ?
C30 C36 C34 C33 0.0(5) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C36 1.0(5) . . . . ?
C34 C36 C30 C31 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_wyh_yq_7_300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2305251'
loop_
_audit_author_name
_audit_author_address
Yangqi
;sichuan university
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H43 N3 O13 S6'
_chemical_formula_sum            'C48 H43 N3 O13 S6'
_chemical_formula_weight         1062.21
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4451(10)
_cell_length_b                   12.2723(14)
_cell_length_c                   21.050(2)
_cell_angle_alpha                91.901(3)
_cell_angle_beta                 97.835(3)
_cell_angle_gamma                114.482(3)
_cell_volume                     2420.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      26.942
_cell_measurement_theta_min      2.163
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0978 after correction.
The Ratio of minimum to maximum transmission is 0.6887.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      281.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5747
_reflns_number_total             8535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.015
_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)+(0.0437P)²+0.7234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_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:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C45(H45), C1(H1), C2(H2), C3(H3), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.13066(8) -0.08857(7) 0.71219(4) 0.0522(2) Uani 1 1 d . . . . .
S2 S 0.80296(9) 0.38078(8) 0.66564(4) 0.0564(2) Uani 1 1 d . . . . .
S3 S -0.00725(8) 0.07098(7) 0.67555(4) 0.0552(2) Uani 1 1 d . . . . .
S4 S 0.64524(9) 0.50612(8) 0.60181(4) 0.0551(2) Uani 1 1 d . . . . .
S5 S 0.47402(8) 0.17506(7) 0.87051(4) 0.0481(2) Uani 1 1 d . . . . .
S6 S 0.22142(9) 0.19751(7) 0.90040(4) 0.0525(2) Uani 1 1 d . . . . .
O1 O 0.2291(2) -0.0878(2) 0.76611(10) 0.0616(6) Uani 1 1 d . . . . .
O2 O -0.0145(2) -0.17375(19) 0.70303(12) 0.0700(7) Uani 1 1 d . . . . .
O3 O 0.4536(3) 0.7761(2) 0.91306(11) 0.0716(7) Uani 1 1 d . . . . .
O4 O 0.7475(2) 0.5272(2) 0.56036(11) 0.0733(7) Uani 1 1 d . . . . .
O5 O 0.6095(3) 0.5996(2) 0.62327(11) 0.0685(6) Uani 1 1 d . . . . .
O6 O 0.7316(3) 0.2873(2) 0.61444(13) 0.0764(7) Uani 1 1 d . . . . .
O7 O 0.8244(3) 0.3524(2) 0.73013(11) 0.0754(7) Uani 1 1 d . . . . .
O8 O 0.5037(2) 0.13000(19) 0.81363(10) 0.0590(6) Uani 1 1 d . . . . .
O9 O 0.4416(2) 0.10402(18) 0.92314(11) 0.0625(6) Uani 1 1 d . . . . .
O10 O 0.1124(2) 0.2231(2) 0.86467(11) 0.0630(6) Uani 1 1 d . . . . .
O11 O 0.3051(3) 0.2741(2) 0.95724(10) 0.0690(7) Uani 1 1 d . . . . .
O12 O -0.0379(2) 0.0133(2) 0.61172(11) 0.0697(6) Uani 1 1 d . . . . .
O13 O 0.0404(2) 0.19782(19) 0.68455(12) 0.0672(6) Uani 1 1 d . . . . .
N1 N 0.1284(2) 0.0483(2) 0.71953(11) 0.0485(6) Uani 1 1 d . . . . .
C47 C 0.2722(3) 0.1512(3) 0.72492(14) 0.0480(7) Uani 1 1 d . . . . .
H47A H 0.2772 0.1900 0.6854 0.058 Uiso 1 1 calc R U . . .
H47B H 0.3439 0.1198 0.7291 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5328(3) 0.3682(3) 0.74152(13) 0.0445(7) Uani 1 1 d . . . . .
H48 H 0.5228 0.2949 0.7226 0.053 Uiso 1 1 calc R U . . .
N4 N 0.7107(2) 0.4644(2) 0.66926(11) 0.0493(6) Uani 1 1 d . . . . .
C46 C 0.4342(3) 0.4721(2) 0.81056(12) 0.0393(6) Uani 1 1 d . . . . .
C45 C 0.5580(3) 0.5558(3) 0.84925(13) 0.0466(7) Uani 1 1 d . . . . .
H45 H 0.6412 0.5444 0.8525 0.056 Uiso 1 1 calc R U . . .
N7 N 0.3306(2) 0.20155(19) 0.84666(11) 0.0427(6) Uani 1 1 d . . . . .
C1 C 0.3176(7) -0.1074(4) 0.5340(2) 0.1022(16) Uani 1 1 d . . . . .
H1 H 0.3563 -0.1120 0.4973 0.123 Uiso 1 1 calc R U . . .
C2 C 0.4059(5) -0.0570(4) 0.5914(2) 0.0881(12) Uani 1 1 d . . . . .
H2 H 0.5042 -0.0268 0.5935 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3494(4) -0.0510(3) 0.64614(17) 0.0663(9) Uani 1 1 d . . . . .
H3 H 0.4091 -0.0175 0.6854 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2036(4) -0.0951(3) 0.64223(15) 0.0568(8) Uani 1 1 d . . . . .
C5 C 0.3085(3) 0.2459(2) 0.78182(13) 0.0418(6) Uani 1 1 d . . . . .
H5 H 0.2250 0.2636 0.7808 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4331(3) 0.3647(2) 0.77541(12) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.6603(3) 0.4781(3) 0.73040(13) 0.0484(7) Uani 1 1 d . . . . .
H7A H 0.6359 0.5462 0.7298 0.058 Uiso 1 1 calc R U . . .
H7B H 0.7375 0.4954 0.7661 0.058 Uiso 1 1 calc R U . . .
C8 C 0.9698(3) 0.4773(3) 0.64751(15) 0.0510(7) Uani 1 1 d . . . . .
C9 C 1.0078(4) 0.4556(3) 0.58992(17) 0.0697(10) Uani 1 1 d . . . . .
H9 H 0.9428 0.3952 0.5590 0.084 Uiso 1 1 calc R U . . .
C10 C 1.1441(4) 0.5253(4) 0.5790(2) 0.0812(12) Uani 1 1 d . . . . .
H10 H 1.1721 0.5105 0.5407 0.097 Uiso 1 1 calc R U . . .
C11 C 1.2374(4) 0.6149(4) 0.6236(2) 0.0790(11) Uani 1 1 d . . . . .
H11 H 1.3288 0.6614 0.6156 0.095 Uiso 1 1 calc R U . . .
C12 C -0.3869(5) -0.1008(5) 0.7738(3) 0.0984(15) Uani 1 1 d . . . . .
H12 H -0.4654 -0.1359 0.7945 0.118 Uiso 1 1 calc R U . . .
C13 C -0.2896(5) 0.0142(5) 0.7935(2) 0.0933(14) Uani 1 1 d . . . . .
H13 H -0.3032 0.0569 0.8274 0.112 Uiso 1 1 calc R U . . .
C14 C -0.1718(4) 0.0685(4) 0.76435(19) 0.0755(11) Uani 1 1 d . . . . .
H14 H -0.1057 0.1472 0.7777 0.091 Uiso 1 1 calc R U . . .
C15 C -0.1550(3) 0.0017(3) 0.71442(16) 0.0578(8) Uani 1 1 d . . . . .
C16 C 0.1735(6) -0.1509(4) 0.53002(19) 0.0975(15) Uani 1 1 d . . . . .
H16 H 0.1148 -0.1840 0.4905 0.117 Uiso 1 1 calc R U . . .
C17 C 0.1132(5) -0.1464(3) 0.58426(18) 0.0787(11) Uani 1 1 d . . . . .
H17 H 0.0148 -0.1770 0.5818 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5599(3) 0.6548(3) 0.88274(14) 0.0527(8) Uani 1 1 d . . . . .
H18 H 0.6437 0.7089 0.9084 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4389(4) 0.6743(3) 0.87852(14) 0.0521(8) Uani 1 1 d . . . . .
C20 C 0.3146(3) 0.5930(3) 0.84142(16) 0.0580(8) Uani 1 1 d . . . . .
H20 H 0.2317 0.6048 0.8388 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3133(3) 0.4933(3) 0.80803(15) 0.0518(8) Uani 1 1 d . . . . .
H21 H 0.2286 0.4389 0.7831 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3311(5) 0.8004(3) 0.9134(2) 0.0869(12) Uani 1 1 d . . . . .
H22A H 0.2960 0.8100 0.8704 0.130 Uiso 1 1 calc R U . . .
H22B H 0.3570 0.8729 0.9408 0.130 Uiso 1 1 calc R U . . .
H22C H 0.2582 0.7346 0.9293 0.130 Uiso 1 1 calc R U . . .
C23 C 0.4877(3) 0.3832(3) 0.56830(14) 0.0542(8) Uani 1 1 d . . . . .
C24 C 0.4895(5) 0.3017(4) 0.52135(17) 0.0772(11) Uani 1 1 d . . . . .
H24 H 0.5738 0.3131 0.5067 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3637(6) 0.2037(4) 0.4969(2) 0.0949(14) Uani 1 1 d . . . . .
H25 H 0.3636 0.1481 0.4657 0.114 Uiso 1 1 calc R U . . .
C26 C 0.2399(5) 0.1871(4) 0.5177(2) 0.0904(13) Uani 1 1 d . . . . .
H26 H 0.1563 0.1198 0.5013 0.109 Uiso 1 1 calc R U . . .
C27 C 0.2379(4) 0.2690(4) 0.56283(19) 0.0797(11) Uani 1 1 d . . . . .
H27 H 0.1524 0.2582 0.5761 0.096 Uiso 1 1 calc R U . . .
C28 C 0.3612(4) 0.3671(3) 0.58861(15) 0.0644(9) Uani 1 1 d . . . . .
H28 H 0.3597 0.4223 0.6195 0.077 Uiso 1 1 calc R U . . .
C29 C 1.0641(4) 0.5693(3) 0.69227(16) 0.0624(9) Uani 1 1 d . . . . .
H29 H 1.0369 0.5850 0.7305 0.075 Uiso 1 1 calc R U . . .
C30 C 1.1989(4) 0.6378(3) 0.68015(19) 0.0720(10) Uani 1 1 d . . . . .
H30 H 1.2638 0.6997 0.7104 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6239(3) 0.3110(3) 0.90007(15) 0.0527(8) Uani 1 1 d . . . . .
C32 C 0.7408(3) 0.3422(3) 0.86914(18) 0.0700(10) Uani 1 1 d . . . . .
H32 H 0.7353 0.2972 0.8316 0.084 Uiso 1 1 calc R U . . .
C33 C 0.8647(4) 0.4397(4) 0.8941(3) 0.0937(14) Uani 1 1 d . . . . .
H33 H 0.9443 0.4609 0.8738 0.112 Uiso 1 1 calc R U . . .
C34 C 0.8711(5) 0.5060(4) 0.9489(3) 0.1031(17) Uani 1 1 d . . . . .
H34 H 0.9555 0.5725 0.9654 0.124 Uiso 1 1 calc R U . . .
C35 C 0.7564(5) 0.4768(4) 0.9800(2) 0.0915(14) Uani 1 1 d . . . . .
H35 H 0.7627 0.5234 1.0171 0.110 Uiso 1 1 calc R U . . .
C36 C 0.6294(4) 0.3764(3) 0.95585(17) 0.0714(10) Uani 1 1 d . . . . .
H36 H 0.5507 0.3542 0.9768 0.086 Uiso 1 1 calc R U . . .
C37 C 0.1443(4) 0.0494(3) 0.92070(19) 0.0641(9) Uani 1 1 d . . . . .
C38 C 0.0386(4) -0.0364(3) 0.8769(2) 0.0841(13) Uani 1 1 d . . . . .
H38 H 0.0146 -0.0187 0.8355 0.101 Uiso 1 1 calc R U . . .
C39 C -0.0316(6) -0.1504(4) 0.8958(4) 0.129(2) Uani 1 1 d . . . . .
H39 H -0.1030 -0.2110 0.8669 0.155 Uiso 1 1 calc R U . . .
C40 C 0.0050(9) -0.1736(5) 0.9579(5) 0.152(4) Uani 1 1 d . . . . .
H40 H -0.0440 -0.2496 0.9708 0.182 Uiso 1 1 calc R U . . .
C41 C 0.1097(7) -0.0883(6) 0.9998(3) 0.125(2) Uani 1 1 d . . . . .
H41 H 0.1329 -0.1060 1.0412 0.150 Uiso 1 1 calc R U . . .
C42 C 0.1833(5) 0.0253(4) 0.9821(2) 0.0869(13) Uani 1 1 d . . . . .
H42 H 0.2573 0.0843 1.0108 0.104 Uiso 1 1 calc R U . . .
C43 C -0.2542(3) -0.1144(3) 0.6935(2) 0.0741(10) Uani 1 1 d . . . . .
H43 H -0.2425 -0.1575 0.6593 0.089 Uiso 1 1 calc R U . . .
C44 C -0.3701(4) -0.1651(4) 0.7239(3) 0.0918(13) Uani 1 1 d . . . . .
H44 H -0.4375 -0.2434 0.7106 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.421(2) . ?
S1 O2 1.422(2) . ?
S1 N1 1.692(2) . ?
S1 C4 1.762(3) . ?
S2 O6 1.423(2) . ?
S2 O7 1.424(2) . ?
S2 N4 1.680(2) . ?
S2 C8 1.757(3) . ?
S3 O12 1.429(2) . ?
S3 O13 1.421(2) . ?
S3 N1 1.711(2) . ?
S3 C15 1.754(3) . ?
S4 O4 1.417(2) . ?
S4 O5 1.423(2) . ?
S4 N4 1.679(2) . ?
S4 C23 1.743(3) . ?
S5 O8 1.426(2) . ?
S5 O9 1.423(2) . ?
S5 N7 1.676(2) . ?
S5 C31 1.767(3) . ?
S6 O10 1.429(2) . ?
S6 O11 1.427(2) . ?
S6 N7 1.701(2) . ?
S6 C37 1.751(4) . ?
O3 C19 1.365(3) . ?
O3 C22 1.430(4) . ?
N1 C47 1.496(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C5 1.533(4) . ?
C48 H48 0.9300 . ?
C48 C6 1.328(4) . ?
C48 C7 1.505(4) . ?
N4 C7 1.485(3) . ?
C46 C45 1.395(4) . ?
C46 C6 1.485(4) . ?
C46 C21 1.386(4) . ?
C45 H45 0.9300 . ?
C45 C18 1.376(4) . ?
N7 C5 1.510(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(6) . ?
C1 C16 1.362(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 C17 1.386(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.525(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.376(4) . ?
C8 C29 1.373(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(5) . ?
C11 H11 0.9300 . ?
C11 C30 1.364(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(6) . ?
C12 C44 1.366(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C15 C43 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C19 C20 1.375(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.390(4) . ?
C23 C28 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.373(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(5) . ?
C31 C36 1.381(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.399(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(5) . ?
C37 C42 1.381(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.341(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.370(5) . ?
C44 H44 0.9300 . ?

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 120.85(15) . . ?
O1 S1 N1 105.19(12) . . ?
O1 S1 C4 107.80(14) . . ?
O2 S1 N1 105.84(13) . . ?
O2 S1 C4 109.69(15) . . ?
N1 S1 C4 106.56(14) . . ?
O6 S2 O7 120.29(16) . . ?
O6 S2 N4 109.00(14) . . ?
O6 S2 C8 108.84(15) . . ?
O7 S2 N4 103.87(13) . . ?
O7 S2 C8 107.85(15) . . ?
N4 S2 C8 106.10(13) . . ?
O12 S3 N1 109.40(13) . . ?
O12 S3 C15 109.46(15) . . ?
O13 S3 O12 119.19(15) . . ?
O13 S3 N1 103.21(13) . . ?
O13 S3 C15 109.14(14) . . ?
N1 S3 C15 105.48(14) . . ?
O4 S4 O5 121.18(15) . . ?
O4 S4 N4 105.61(13) . . ?
O4 S4 C23 109.37(15) . . ?
O5 S4 N4 105.06(13) . . ?
O5 S4 C23 108.12(15) . . ?
N4 S4 C23 106.54(14) . . ?
O8 S5 N7 105.72(12) . . ?
O8 S5 C31 106.84(15) . . ?
O9 S5 O8 120.55(14) . . ?
O9 S5 N7 105.85(12) . . ?
O9 S5 C31 107.27(14) . . ?
N7 S5 C31 110.47(13) . . ?
O10 S6 N7 104.39(12) . . ?
O10 S6 C37 108.50(17) . . ?
O11 S6 O10 118.86(14) . . ?
O11 S6 N7 109.00(13) . . ?
O11 S6 C37 108.40(17) . . ?
N7 S6 C37 107.11(13) . . ?
C19 O3 C22 118.9(3) . . ?
S1 N1 S3 119.48(13) . . ?
C47 N1 S1 113.90(18) . . ?
C47 N1 S3 114.6(2) . . ?
N1 C47 H47A 108.7 . . ?
N1 C47 H47B 108.7 . . ?
N1 C47 C5 114.3(2) . . ?
H47A C47 H47B 107.6 . . ?
C5 C47 H47A 108.7 . . ?
C5 C47 H47B 108.7 . . ?
C6 C48 H48 116.5 . . ?
C6 C48 C7 126.9(3) . . ?
C7 C48 H48 116.5 . . ?
S4 N4 S2 120.66(14) . . ?
C7 N4 S2 118.71(19) . . ?
C7 N4 S4 119.26(19) . . ?
C45 C46 C6 121.0(2) . . ?
C21 C46 C45 116.6(3) . . ?
C21 C46 C6 122.3(2) . . ?
C46 C45 H45 119.2 . . ?
C18 C45 C46 121.6(3) . . ?
C18 C45 H45 119.2 . . ?
S5 N7 S6 119.11(14) . . ?
C5 N7 S5 121.11(17) . . ?
C5 N7 S6 119.20(17) . . ?
C2 C1 H1 119.7 . . ?
C16 C1 H1 119.7 . . ?
C16 C1 C2 120.6(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 S1 119.6(2) . . ?
C3 C4 C17 121.0(3) . . ?
C17 C4 S1 119.4(3) . . ?
C47 C5 H5 106.2 . . ?
N7 C5 C47 113.5(2) . . ?
N7 C5 H5 106.2 . . ?
N7 C5 C6 111.1(2) . . ?
C6 C5 C47 112.9(2) . . ?
C6 C5 H5 106.2 . . ?
C48 C6 C46 124.0(3) . . ?
C48 C6 C5 121.0(2) . . ?
C46 C6 C5 115.0(2) . . ?
C48 C7 H7A 108.9 . . ?
C48 C7 H7B 108.9 . . ?
N4 C7 C48 113.2(2) . . ?
N4 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 S2 119.4(3) . . ?
C29 C8 S2 119.8(2) . . ?
C29 C8 C9 120.6(3) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C30 120.8(4) . . ?
C30 C11 H11 119.6 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C44 120.6(4) . . ?
C44 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C14 C15 S3 118.1(3) . . ?
C43 C15 S3 120.3(3) . . ?
C43 C15 C14 121.5(3) . . ?
C1 C16 H16 119.6 . . ?
C1 C16 C17 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C4 C17 C16 118.2(4) . . ?
C4 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C45 C18 H18 119.8 . . ?
C19 C18 C45 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
O3 C19 C18 115.4(3) . . ?
O3 C19 C20 125.0(3) . . ?
C18 C19 C20 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C46 C21 H21 118.9 . . ?
C20 C21 C46 122.1(3) . . ?
C20 C21 H21 118.9 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S4 120.0(3) . . ?
C28 C23 S4 119.8(3) . . ?
C28 C23 C24 120.2(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C8 C29 H29 120.2 . . ?
C30 C29 C8 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C11 C30 C29 119.8(4) . . ?
C11 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 S5 117.2(3) . . ?
C32 C31 C36 121.3(3) . . ?
C36 C31 S5 121.1(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 118.2(4) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 S6 118.6(3) . . ?
C38 C37 C42 122.2(4) . . ?
C42 C37 S6 118.9(3) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.1(5) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 120.9 . . ?
C41 C42 C37 118.2(5) . . ?
C41 C42 H42 120.9 . . ?
C15 C43 H43 120.5 . . ?
C44 C43 C15 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C12 C44 C43 120.1(4) . . ?
C12 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?

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 C47 C5 -129.3(2) . . . . ?
S1 C4 C17 C16 -179.7(3) . . . . ?
S2 N4 C7 C48 -75.9(3) . . . . ?
S2 C8 C9 C10 -174.0(3) . . . . ?
S2 C8 C29 C30 174.3(3) . . . . ?
S3 N1 C47 C5 88.1(3) . . . . ?
S3 C15 C43 C44 -178.6(3) . . . . ?
S4 N4 C7 C48 90.8(3) . . . . ?
S4 C23 C24 C25 178.4(3) . . . . ?
S4 C23 C28 C27 -178.9(3) . . . . ?
S5 N7 C5 C47 70.1(3) . . . . ?
S5 N7 C5 C6 -58.5(3) . . . . ?
S5 C31 C32 C33 -173.2(3) . . . . ?
S5 C31 C36 C35 173.9(3) . . . . ?
S6 N7 C5 C47 -118.7(2) . . . . ?
S6 N7 C5 C6 112.7(2) . . . . ?
S6 C37 C38 C39 -173.6(3) . . . . ?
S6 C37 C42 C41 172.4(3) . . . . ?
O1 S1 N1 S3 -164.23(15) . . . . ?
O1 S1 N1 C47 55.1(2) . . . . ?
O1 S1 C4 C3 -26.0(3) . . . . ?
O1 S1 C4 C17 152.9(3) . . . . ?
O2 S1 N1 S3 -35.2(2) . . . . ?
O2 S1 N1 C47 -175.9(2) . . . . ?
O2 S1 C4 C3 -159.4(3) . . . . ?
O2 S1 C4 C17 19.5(3) . . . . ?
O3 C19 C20 C21 179.4(3) . . . . ?
O4 S4 N4 S2 -35.6(2) . . . . ?
O4 S4 N4 C7 157.9(2) . . . . ?
O4 S4 C23 C24 19.5(3) . . . . ?
O4 S4 C23 C28 -160.5(3) . . . . ?
O5 S4 N4 S2 -164.79(16) . . . . ?
O5 S4 N4 C7 28.7(2) . . . . ?
O5 S4 C23 C24 153.4(3) . . . . ?
O5 S4 C23 C28 -26.7(3) . . . . ?
O6 S2 N4 S4 -43.8(2) . . . . ?
O6 S2 N4 C7 122.7(2) . . . . ?
O6 S2 C8 C9 1.8(3) . . . . ?
O6 S2 C8 C29 -174.5(3) . . . . ?
O7 S2 N4 S4 -173.20(17) . . . . ?
O7 S2 N4 C7 -6.7(2) . . . . ?
O7 S2 C8 C9 133.9(3) . . . . ?
O7 S2 C8 C29 -42.5(3) . . . . ?
O8 S5 N7 S6 153.85(15) . . . . ?
O8 S5 N7 C5 -34.9(2) . . . . ?
O8 S5 C31 C32 -5.6(3) . . . . ?
O8 S5 C31 C36 -178.9(3) . . . . ?
O9 S5 N7 S6 24.89(18) . . . . ?
O9 S5 N7 C5 -163.88(19) . . . . ?
O9 S5 C31 C32 124.9(3) . . . . ?
O9 S5 C31 C36 -48.4(3) . . . . ?
O10 S6 N7 S5 -179.81(15) . . . . ?
O10 S6 N7 C5 8.8(2) . . . . ?
O10 S6 C37 C38 37.5(3) . . . . ?
O10 S6 C37 C42 -137.0(3) . . . . ?
O11 S6 N7 S5 52.22(18) . . . . ?
O11 S6 N7 C5 -119.2(2) . . . . ?
O11 S6 C37 C38 167.9(3) . . . . ?
O11 S6 C37 C42 -6.6(3) . . . . ?
O12 S3 N1 S1 -41.5(2) . . . . ?
O12 S3 N1 C47 98.9(2) . . . . ?
O12 S3 C15 C14 -155.2(3) . . . . ?
O12 S3 C15 C43 22.1(3) . . . . ?
O13 S3 N1 S1 -169.32(16) . . . . ?
O13 S3 N1 C47 -28.9(2) . . . . ?
O13 S3 C15 C14 -23.1(3) . . . . ?
O13 S3 C15 C43 154.2(3) . . . . ?
N1 S1 C4 C3 86.5(3) . . . . ?
N1 S1 C4 C17 -94.6(3) . . . . ?
N1 S3 C15 C14 87.2(3) . . . . ?
N1 S3 C15 C43 -95.5(3) . . . . ?
N1 C47 C5 N7 69.0(3) . . . . ?
N1 C47 C5 C6 -163.4(2) . . . . ?
C47 C5 C6 C48 -26.7(4) . . . . ?
C47 C5 C6 C46 154.5(2) . . . . ?
N4 S2 C8 C9 -115.3(3) . . . . ?
N4 S2 C8 C29 68.3(3) . . . . ?
N4 S4 C23 C24 -94.2(3) . . . . ?
N4 S4 C23 C28 85.8(3) . . . . ?
C46 C45 C18 C19 -0.4(5) . . . . ?
C45 C46 C6 C48 -46.3(4) . . . . ?
C45 C46 C6 C5 132.5(3) . . . . ?
C45 C46 C21 C20 0.7(4) . . . . ?
C45 C18 C19 O3 -179.1(3) . . . . ?
C45 C18 C19 C20 1.1(5) . . . . ?
N7 S5 C31 C32 -120.2(3) . . . . ?
N7 S5 C31 C36 66.5(3) . . . . ?
N7 S6 C37 C38 -74.7(3) . . . . ?
N7 S6 C37 C42 110.8(3) . . . . ?
N7 C5 C6 C48 102.2(3) . . . . ?
N7 C5 C6 C46 -76.6(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C16 C17 C4 0.9(6) . . . . ?
C2 C1 C16 C17 -0.8(7) . . . . ?
C2 C3 C4 S1 179.6(3) . . . . ?
C2 C3 C4 C17 0.7(5) . . . . ?
C3 C4 C17 C16 -0.8(5) . . . . ?
C4 S1 N1 S3 81.50(19) . . . . ?
C4 S1 N1 C47 -59.1(2) . . . . ?
C6 C48 C7 N4 -152.7(3) . . . . ?
C6 C46 C45 C18 -179.1(3) . . . . ?
C6 C46 C21 C20 179.3(3) . . . . ?
C7 C48 C6 C46 -2.0(5) . . . . ?
C7 C48 C6 C5 179.3(3) . . . . ?
C8 S2 N4 S4 73.2(2) . . . . ?
C8 S2 N4 C7 -120.2(2) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C8 C29 C30 C11 0.7(5) . . . . ?
C9 C8 C29 C30 -2.0(5) . . . . ?
C9 C10 C11 C30 0.2(6) . . . . ?
C10 C11 C30 C29 0.1(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C12 C44 C43 0.5(7) . . . . ?
C13 C14 C15 S3 178.6(3) . . . . ?
C13 C14 C15 C43 1.3(6) . . . . ?
C14 C15 C43 C44 -1.4(6) . . . . ?
C15 S3 N1 S1 76.19(19) . . . . ?
C15 S3 N1 C47 -143.4(2) . . . . ?
C15 C43 C44 C12 0.4(6) . . . . ?
C16 C1 C2 C3 0.7(7) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C46 0.0(5) . . . . ?
C21 C46 C45 C18 -0.5(4) . . . . ?
C21 C46 C6 C48 135.2(3) . . . . ?
C21 C46 C6 C5 -46.0(4) . . . . ?
C22 O3 C19 C18 -177.4(3) . . . . ?
C22 O3 C19 C20 2.3(5) . . . . ?
C23 S4 N4 S2 80.64(19) . . . . ?
C23 S4 N4 C7 -85.8(2) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C23 C28 C27 1.1(5) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C26 C27 C28 C23 0.5(5) . . . . ?
C28 C23 C24 C25 -1.6(5) . . . . ?
C29 C8 C9 C10 2.3(5) . . . . ?
C31 S5 N7 S6 -90.92(18) . . . . ?
C31 S5 N7 C5 80.3(2) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C31 C36 C35 0.9(5) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C36 C31 C32 C33 0.0(5) . . . . ?
C37 S6 N7 S5 -64.9(2) . . . . ?
C37 S6 N7 C5 123.7(2) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C38 C37 C42 C41 -1.9(5) . . . . ?
C38 C39 C40 C41 -1.6(9) . . . . ?
C39 C40 C41 C42 0.4(9) . . . . ?
C40 C41 C42 C37 1.3(7) . . . . ?
C42 C37 C38 C39 0.8(5) . . . . ?
C44 C12 C13 C14 -0.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_wyh_yq_2_300k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2235971'
loop_
_audit_author_name
_audit_author_address
Yangqi
;SCU
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 N2 O9 S4'
_chemical_formula_sum            'C36 H34 N2 O9 S4'
_chemical_formula_weight         766.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2841(19)
_cell_length_b                   20.731(3)
_cell_length_c                   15.751(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.855(5)
_cell_angle_gamma                90
_cell_volume                     3640.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.297
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.1020 after correction.
The Ratio of minimum to maximum transmission is 0.5310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            124181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      303.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4622
_reflns_number_total             6407
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.058
_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)+(0.0678P)²+1.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1511
_refine_special_details          ?
_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 Riding coordinates:
 C35(H35A,H35B)
2.b Ternary CH refined with riding coordinates:
 C5(H5)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.16135(7) 0.67752(4) 0.07714(5) 0.0600(2) Uani 1 1 d . . . . .
S2 S 0.06686(7) 0.66311(4) 0.19132(6) 0.0684(3) Uani 1 1 d . . . . .
S3 S -0.46150(7) 0.57674(4) 0.24298(5) 0.0605(2) Uani 1 1 d . . . . .
S4 S -0.28419(7) 0.57163(4) 0.39862(5) 0.0619(2) Uani 1 1 d . . . . .
O1 O -0.45615(19) 0.57154(11) 0.15271(14) 0.0730(6) Uani 1 1 d . . . . .
O2 O -0.5274(2) 0.53040(11) 0.28328(17) 0.0781(7) Uani 1 1 d . . . . .
O3 O -0.1699(2) 0.60245(10) 0.41968(14) 0.0698(6) Uani 1 1 d . . . . .
O9 O -0.3868(2) 0.59765(13) 0.42927(16) 0.0820(7) Uani 1 1 d . . . . .
O5 O -0.2727(2) 0.70166(10) 0.09663(14) 0.0692(6) Uani 1 1 d . . . . .
O6 O -0.0836(2) 0.71883(11) 0.03934(15) 0.0737(6) Uani 1 1 d . . . . .
O7 O 0.1022(2) 0.64018(14) 0.27653(19) 0.1062(10) Uani 1 1 d . . . . .
O8 O 0.1155(2) 0.63574(13) 0.1219(2) 0.1045(10) Uani 1 1 d . . . . .
N1 N -0.0843(2) 0.65170(11) 0.17111(16) 0.0594(6) Uani 1 1 d . . . . .
C35 C -0.1510(3) 0.63853(13) 0.24345(19) 0.0594(8) Uani 1 1 d . . . . .
H35A H -0.2044 0.6697 0.2459 0.071 Uiso 1 1 d R U . . .
H35B H -0.0996 0.6391 0.2923 0.071 Uiso 1 1 d R U . . .
C32 C -0.1985(3) 0.45218(13) 0.2077(2) 0.0555(7) Uani 1 1 d . . . . .
O4 O -0.3516(3) 0.28042(13) 0.1035(2) 0.1055(10) Uani 1 1 d . . . . .
C34 C 0.0912(3) 0.74697(14) 0.1926(2) 0.0587(7) Uani 1 1 d . . . . .
N6 N -0.3155(2) 0.57294(11) 0.29101(16) 0.0540(6) Uani 1 1 d . . . . .
C33 C -0.5134(3) 0.65478(14) 0.2626(2) 0.0580(7) Uani 1 1 d . . . . .
C36 C -0.2676(3) 0.49073(16) 0.4327(2) 0.0619(8) Uani 1 1 d . . . . .
C1 C -0.2448(5) 0.5091(2) -0.1026(3) 0.0983(14) Uani 1 1 d . . . . .
H1 H -0.2626 0.4748 -0.1405 0.118 Uiso 1 1 calc R U . . .
C2 C -0.3348(4) 0.53756(19) -0.0674(3) 0.0905(12) Uani 1 1 d . . . . .
H2 H -0.4134 0.5231 -0.0820 0.109 Uiso 1 1 calc R U . . .
C3 C -0.3091(3) 0.58817(17) -0.0096(2) 0.0760(10) Uani 1 1 d . . . . .
H3 H -0.3696 0.6074 0.0155 0.091 Uiso 1 1 calc R U . . .
C4 C -0.1923(3) 0.60947(15) 0.0099(2) 0.0651(8) Uani 1 1 d . . . . .
C5 C -0.2168(2) 0.57323(12) 0.23535(19) 0.0515(7) Uani 1 1 d . . . . .
H5 H -0.2579 0.5711 0.1759 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1407(3) 0.51164(13) 0.24906(19) 0.0525(7) Uani 1 1 d . . . . .
C7 C -0.2171(3) 0.39812(16) 0.2569(3) 0.0781(10) Uani 1 1 d . . . . .
H7 H -0.1950 0.3998 0.3163 0.094 Uiso 1 1 calc R U . . .
C8 C -0.2677(4) 0.34216(17) 0.2195(3) 0.0890(12) Uani 1 1 d . . . . .
H8 H -0.2787 0.3068 0.2537 0.107 Uiso 1 1 calc R U . . .
C9 C -0.3013(3) 0.33862(15) 0.1335(3) 0.0754(10) Uani 1 1 d . . . . .
C10 C -0.3896(6) 0.2731(2) 0.0162(3) 0.135(2) Uani 1 1 d . . . . .
H10A H -0.4440 0.3072 -0.0040 0.203 Uiso 1 1 calc R U . . .
H10B H -0.4295 0.2323 0.0057 0.203 Uiso 1 1 calc R U . . .
H10C H -0.3215 0.2745 -0.0135 0.203 Uiso 1 1 calc R U . . .
C11 C 0.1350(5) 0.8763(2) 0.2030(6) 0.129(2) Uani 1 1 d . . . . .
H11 H 0.1509 0.9203 0.2073 0.154 Uiso 1 1 calc R U . . .
C12 C 0.0820(5) 0.8481(3) 0.2611(5) 0.135(2) Uani 1 1 d . . . . .
H12 H 0.0590 0.8726 0.3052 0.163 Uiso 1 1 calc R U . . .
C13 C 0.0596(4) 0.7829(2) 0.2581(3) 0.0974(13) Uani 1 1 d . . . . .
H13 H 0.0231 0.7634 0.3005 0.117 Uiso 1 1 calc R U . . .
C14 C 0.1438(3) 0.7759(2) 0.1303(3) 0.0876(11) Uani 1 1 d . . . . .
H14 H 0.1638 0.7520 0.0845 0.105 Uiso 1 1 calc R U . . .
C15 C 0.1674(4) 0.8424(3) 0.1362(4) 0.1150(19) Uani 1 1 d . . . . .
H15 H 0.2047 0.8630 0.0950 0.138 Uiso 1 1 calc R U . . .
C16 C -0.4786(3) 0.70535(18) 0.2162(3) 0.0846(11) Uani 1 1 d . . . . .
H16 H -0.4285 0.6986 0.1754 0.102 Uiso 1 1 calc R U . . .
C17 C -0.5191(4) 0.76677(19) 0.2311(4) 0.1050(15) Uani 1 1 d . . . . .
H17 H -0.4963 0.8015 0.1999 0.126 Uiso 1 1 calc R U . . .
C18 C -0.5918(4) 0.77664(19) 0.2909(3) 0.0913(12) Uani 1 1 d . . . . .
H18 H -0.6167 0.8182 0.3017 0.110 Uiso 1 1 calc R U . . .
C19 C -0.6284(4) 0.7258(2) 0.3351(3) 0.0927(12) Uani 1 1 d . . . . .
H19 H -0.6793 0.7326 0.3754 0.111 Uiso 1 1 calc R U . . .
C20 C -0.5901(3) 0.66380(18) 0.3203(2) 0.0787(10) Uani 1 1 d . . . . .
H20 H -0.6165 0.6289 0.3494 0.094 Uiso 1 1 calc R U . . .
C21 C -0.3671(3) 0.4510(2) 0.4320(3) 0.0856(11) Uani 1 1 d . . . . .
H21 H -0.4438 0.4663 0.4121 0.103 Uiso 1 1 calc R U . . .
C22 C -0.3503(4) 0.3884(2) 0.4613(3) 0.0988(14) Uani 1 1 d . . . . .
H22 H -0.4161 0.3612 0.4599 0.119 Uiso 1 1 calc R U . . .
C23 C -0.2375(4) 0.36571(19) 0.4924(2) 0.0862(11) Uani 1 1 d . . . . .
H23 H -0.2273 0.3234 0.5117 0.103 Uiso 1 1 calc R U . . .
C24 C -0.1399(3) 0.40563(19) 0.4950(2) 0.0822(11) Uani 1 1 d . . . . .
H24 H -0.0637 0.3905 0.5170 0.099 Uiso 1 1 calc R U . . .
C25 C -0.1547(3) 0.46835(17) 0.4650(2) 0.0712(9) Uani 1 1 d . . . . .
H25 H -0.0886 0.4953 0.4667 0.085 Uiso 1 1 calc R U . . .
C26 C -0.0313(3) 0.51166(14) 0.2944(2) 0.0619(8) Uani 1 1 d . . . . .
H26 H -0.0050 0.5504 0.3206 0.074 Uiso 1 1 calc R U . . .
C27 C 0.0543(3) 0.45625(16) 0.3078(3) 0.0799(10) Uani 1 1 d . . . . .
H27A H 0.0563 0.4394 0.3648 0.120 Uiso 1 1 calc R U . . .
H27B H 0.1331 0.4707 0.3007 0.120 Uiso 1 1 calc R U . . .
H27C H 0.0286 0.4231 0.2666 0.120 Uiso 1 1 calc R U . . .
C28 C -0.2839(4) 0.39006(19) 0.0832(3) 0.0973(13) Uani 1 1 d . . . . .
H28 H -0.3064 0.3878 0.0240 0.117 Uiso 1 1 calc R U . . .
C29 C -0.2313(4) 0.44683(17) 0.1216(3) 0.0898(12) Uani 1 1 d . . . . .
H29 H -0.2188 0.4816 0.0867 0.108 Uiso 1 1 calc R U . . .
C30 C -0.1294(4) 0.5301(2) -0.0833(3) 0.0972(13) Uani 1 1 d . . . . .
H30 H -0.0693 0.5100 -0.1079 0.117 Uiso 1 1 calc R U . . .
C31 C -0.1011(4) 0.58174(18) -0.0268(3) 0.0849(11) Uani 1 1 d . . . . .
H31 H -0.0229 0.5970 -0.0142 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O5 1.429(2) . ?
S1 O6 1.421(2) . ?
S1 N1 1.684(2) . ?
S1 C4 1.766(3) . ?
S2 O7 1.422(3) . ?
S2 O8 1.415(3) . ?
S2 N1 1.703(3) . ?
S2 C34 1.760(3) . ?
S3 O1 1.436(2) . ?
S3 O2 1.423(2) . ?
S3 N6 1.705(2) . ?
S3 C33 1.764(3) . ?
S4 O3 1.432(2) . ?
S4 O9 1.427(2) . ?
S4 N6 1.678(3) . ?
S4 C36 1.762(3) . ?
N1 C35 1.484(4) . ?
C35 H35A 0.8888 . ?
C35 H35B 0.8902 . ?
C35 C5 1.540(4) . ?
C32 C6 1.496(4) . ?
C32 C7 1.397(5) . ?
C32 C29 1.354(5) . ?
O4 C9 1.385(4) . ?
O4 C10 1.384(5) . ?
C34 C13 1.363(5) . ?
C34 C14 1.363(5) . ?
N6 C5 1.520(4) . ?
C33 C16 1.369(5) . ?
C33 C20 1.361(5) . ?
C36 C21 1.392(4) . ?
C36 C25 1.377(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(6) . ?
C1 C30 1.362(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C4 C31 1.380(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.535(4) . ?
C6 C26 1.328(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(5) . ?
C9 C28 1.360(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.306(8) . ?
C11 C15 1.360(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.404(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.495(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.411(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.398(5) . ?
C31 H31 0.9300 . ?

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
O5 S1 N1 105.93(14) . . ?
O5 S1 C4 108.04(15) . . ?
O6 S1 O5 119.94(14) . . ?
O6 S1 N1 106.93(13) . . ?
O6 S1 C4 107.94(16) . . ?
N1 S1 C4 107.49(13) . . ?
O7 S2 N1 104.91(15) . . ?
O7 S2 C34 107.37(16) . . ?
O8 S2 O7 120.6(2) . . ?
O8 S2 N1 107.21(15) . . ?
O8 S2 C34 109.08(17) . . ?
N1 S2 C34 106.83(13) . . ?
O1 S3 N6 104.52(13) . . ?
O1 S3 C33 107.92(15) . . ?
O2 S3 O1 119.70(15) . . ?
O2 S3 N6 107.84(13) . . ?
O2 S3 C33 109.33(15) . . ?
N6 S3 C33 106.78(12) . . ?
O3 S4 N6 105.62(13) . . ?
O3 S4 C36 107.72(14) . . ?
O9 S4 O3 120.12(15) . . ?
O9 S4 N6 106.24(13) . . ?
O9 S4 C36 108.09(16) . . ?
N6 S4 C36 108.60(13) . . ?
S1 N1 S2 119.14(16) . . ?
C35 N1 S1 118.6(2) . . ?
C35 N1 S2 119.57(19) . . ?
N1 C35 H35A 109.1 . . ?
N1 C35 H35B 108.8 . . ?
N1 C35 C5 113.1(2) . . ?
H35A C35 H35B 107.9 . . ?
C5 C35 H35A 108.8 . . ?
C5 C35 H35B 109.0 . . ?
C7 C32 C6 120.7(3) . . ?
C29 C32 C6 122.5(3) . . ?
C29 C32 C7 116.7(3) . . ?
C10 O4 C9 118.9(4) . . ?
C13 C34 S2 119.4(3) . . ?
C13 C34 C14 119.9(3) . . ?
C14 C34 S2 120.7(3) . . ?
S4 N6 S3 119.22(15) . . ?
C5 N6 S3 119.19(18) . . ?
C5 N6 S4 121.56(18) . . ?
C16 C33 S3 118.6(3) . . ?
C20 C33 S3 120.3(3) . . ?
C20 C33 C16 121.0(3) . . ?
C21 C36 S4 120.9(3) . . ?
C25 C36 S4 118.8(2) . . ?
C25 C36 C21 120.2(3) . . ?
C2 C1 H1 119.4 . . ?
C30 C1 H1 119.4 . . ?
C30 C1 C2 121.2(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 S1 118.9(3) . . ?
C3 C4 C31 121.4(3) . . ?
C31 C4 S1 119.5(3) . . ?
C35 C5 H5 105.6 . . ?
N6 C5 C35 110.0(2) . . ?
N6 C5 H5 105.6 . . ?
N6 C5 C6 111.0(2) . . ?
C6 C5 C35 117.9(2) . . ?
C6 C5 H5 105.6 . . ?
C32 C6 C5 115.3(2) . . ?
C26 C6 C32 122.8(3) . . ?
C26 C6 C5 121.9(2) . . ?
C32 C7 H7 119.2 . . ?
C8 C7 C32 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 O4 115.2(3) . . ?
C8 C9 C28 119.8(3) . . ?
C28 C9 O4 125.0(4) . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C15 121.2(5) . . ?
C15 C11 H11 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C34 C13 C12 119.7(5) . . ?
C34 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C34 C14 H14 120.6 . . ?
C34 C14 C15 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
C11 C15 C14 119.2(5) . . ?
C11 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C33 C16 H16 120.5 . . ?
C33 C16 C17 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C33 C20 C19 119.1(4) . . ?
C33 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C36 C21 H21 120.5 . . ?
C22 C21 C36 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C36 C25 C24 119.9(3) . . ?
C36 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C6 C26 H26 116.4 . . ?
C6 C26 C27 127.1(3) . . ?
C27 C26 H26 116.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C28 H28 120.2 . . ?
C9 C28 C29 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C32 C29 C28 121.9(4) . . ?
C32 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C1 C30 H30 119.9 . . ?
C1 C30 C31 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C4 C31 C30 118.3(4) . . ?
C4 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?

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 C35 C5 78.6(3) . . . . ?
S1 C4 C31 C30 -176.6(3) . . . . ?
S2 N1 C35 C5 -120.0(2) . . . . ?
S2 C34 C13 C12 177.8(4) . . . . ?
S2 C34 C14 C15 -176.6(3) . . . . ?
S3 N6 C5 C35 107.7(2) . . . . ?
S3 N6 C5 C6 -119.9(2) . . . . ?
S3 C33 C16 C17 179.9(3) . . . . ?
S3 C33 C20 C19 179.3(3) . . . . ?
S4 N6 C5 C35 -70.1(3) . . . . ?
S4 N6 C5 C6 62.3(3) . . . . ?
S4 C36 C21 C22 -178.4(3) . . . . ?
S4 C36 C25 C24 177.7(3) . . . . ?
O1 S3 N6 S4 -175.28(15) . . . . ?
O1 S3 N6 C5 6.9(2) . . . . ?
O1 S3 C33 C16 -35.9(3) . . . . ?
O1 S3 C33 C20 141.6(3) . . . . ?
O2 S3 N6 S4 -46.89(19) . . . . ?
O2 S3 N6 C5 135.3(2) . . . . ?
O2 S3 C33 C16 -167.6(3) . . . . ?
O2 S3 C33 C20 9.9(3) . . . . ?
O3 S4 N6 S3 -149.58(15) . . . . ?
O3 S4 N6 C5 28.2(2) . . . . ?
O3 S4 C36 C21 170.8(3) . . . . ?
O3 S4 C36 C25 -5.3(3) . . . . ?
O9 S4 N6 S3 -21.0(2) . . . . ?
O9 S4 N6 C5 156.8(2) . . . . ?
O9 S4 C36 C21 39.6(3) . . . . ?
O9 S4 C36 C25 -136.5(3) . . . . ?
O5 S1 N1 S2 -142.46(17) . . . . ?
O5 S1 N1 C35 19.0(2) . . . . ?
O5 S1 C4 C3 -3.2(3) . . . . ?
O5 S1 C4 C31 172.2(3) . . . . ?
O6 S1 N1 S2 -13.5(2) . . . . ?
O6 S1 N1 C35 148.0(2) . . . . ?
O6 S1 C4 C3 -134.3(3) . . . . ?
O6 S1 C4 C31 41.1(3) . . . . ?
O7 S2 N1 S1 176.29(19) . . . . ?
O7 S2 N1 C35 15.1(3) . . . . ?
O7 S2 C34 C13 -42.9(3) . . . . ?
O7 S2 C34 C14 135.5(3) . . . . ?
O8 S2 N1 S1 -54.3(2) . . . . ?
O8 S2 N1 C35 144.5(2) . . . . ?
O8 S2 C34 C13 -175.2(3) . . . . ?
O8 S2 C34 C14 3.2(3) . . . . ?
N1 S1 C4 C3 110.7(3) . . . . ?
N1 S1 C4 C31 -73.9(3) . . . . ?
N1 S2 C34 C13 69.2(3) . . . . ?
N1 S2 C34 C14 -112.4(3) . . . . ?
N1 C35 C5 N6 -160.0(2) . . . . ?
N1 C35 C5 C6 71.3(3) . . . . ?
C35 C5 C6 C32 -156.5(3) . . . . ?
C35 C5 C6 C26 23.3(4) . . . . ?
C32 C6 C26 C27 3.9(5) . . . . ?
C32 C7 C8 C9 -0.4(6) . . . . ?
O4 C9 C28 C29 -179.9(4) . . . . ?
C34 S2 N1 S1 62.5(2) . . . . ?
C34 S2 N1 C35 -98.7(2) . . . . ?
C34 C14 C15 C11 -1.3(6) . . . . ?
N6 S3 C33 C16 76.0(3) . . . . ?
N6 S3 C33 C20 -106.5(3) . . . . ?
N6 S4 C36 C21 -75.3(3) . . . . ?
N6 S4 C36 C25 108.6(3) . . . . ?
N6 C5 C6 C32 75.3(3) . . . . ?
N6 C5 C6 C26 -104.9(3) . . . . ?
C33 S3 N6 S4 70.51(19) . . . . ?
C33 S3 N6 C5 -107.3(2) . . . . ?
C33 C16 C17 C18 0.2(7) . . . . ?
C36 S4 N6 S3 95.10(17) . . . . ?
C36 S4 N6 C5 -87.1(2) . . . . ?
C36 C21 C22 C23 1.3(7) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C30 C31 C4 1.4(6) . . . . ?
C2 C1 C30 C31 -0.2(7) . . . . ?
C2 C3 C4 S1 175.4(3) . . . . ?
C2 C3 C4 C31 0.1(6) . . . . ?
C3 C4 C31 C30 -1.4(6) . . . . ?
C4 S1 N1 S2 102.23(19) . . . . ?
C4 S1 N1 C35 -96.4(2) . . . . ?
C5 C6 C26 C27 -175.9(3) . . . . ?
C6 C32 C7 C8 -178.4(3) . . . . ?
C6 C32 C29 C28 178.9(4) . . . . ?
C7 C32 C6 C5 -120.8(3) . . . . ?
C7 C32 C6 C26 59.4(5) . . . . ?
C7 C32 C29 C28 1.2(6) . . . . ?
C7 C8 C9 O4 -179.5(4) . . . . ?
C7 C8 C9 C28 0.9(7) . . . . ?
C8 C9 C28 C29 -0.3(7) . . . . ?
C9 C28 C29 C32 -0.8(7) . . . . ?
C10 O4 C9 C8 179.3(4) . . . . ?
C10 O4 C9 C28 -1.1(7) . . . . ?
C11 C12 C13 C34 -1.2(8) . . . . ?
C12 C11 C15 C14 -0.4(8) . . . . ?
C13 C34 C14 C15 1.7(6) . . . . ?
C14 C34 C13 C12 -0.5(6) . . . . ?
C15 C11 C12 C13 1.6(9) . . . . ?
C16 C33 C20 C19 -3.3(5) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C18 C19 C20 C33 1.5(6) . . . . ?
C20 C33 C16 C17 2.4(6) . . . . ?
C21 C36 C25 C24 1.6(6) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C23 C24 C25 C36 0.1(6) . . . . ?
C25 C36 C21 C22 -2.3(6) . . . . ?
C29 C32 C6 C5 61.6(4) . . . . ?
C29 C32 C6 C26 -118.2(4) . . . . ?
C29 C32 C7 C8 -0.6(6) . . . . ?
C30 C1 C2 C3 -1.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
