# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2249982'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_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         'C29 H27 N O4 S'
_chemical_formula_sum            'C29 H26.50 N O4 S'
_chemical_formula_weight         485.07
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7229(12)
_cell_length_b                   26.817(4)
_cell_length_c                   9.7328(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.021(5)
_cell_angle_gamma                90
_cell_volume                     2537.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6205
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.227
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9052.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26114
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                8055
_reflns_number_total             11495
_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         0.216
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.067
_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)+(0.0361P)²+0.6428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C58(H58), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C52(H52), N5(H5), C2(H2), C3(H3), C54(H54), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C30(H30), C34(H34), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51)
2.d X=CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C)
;
_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 1.16613(10) 0.49810(5) 0.41084(11) 0.0380(3) Uani 1 1 d . . . . .
S2 S 0.66689(10) 0.50329(5) 0.38653(10) 0.0374(3) Uani 1 1 d . . . . .
N1 N 1.2628(4) 0.54608(15) 0.4369(4) 0.0411(9) Uani 1 1 d . . . . .
H1 H 1.3437 0.5423 0.4713 0.049 Uiso 1 1 calc R U . . .
O2 O 1.0321(3) 0.51021(13) 0.4612(3) 0.0478(8) Uani 1 1 d . . . . .
O3 O 1.2392(3) 0.45669(13) 0.4654(3) 0.0465(8) Uani 1 1 d . . . . .
O4 O 0.7831(5) 0.6703(2) 0.9093(5) 0.0934(16) Uani 1 1 d . . . . .
C56 C 0.9662(7) 0.6640(3) 0.2675(7) 0.082(2) Uani 1 1 d . . . . .
H56A H 1.0573 0.6741 0.2594 0.098 Uiso 1 1 calc R U . . .
H56B H 0.9066 0.6673 0.1933 0.098 Uiso 1 1 calc R U . . .
O6 O 0.7399(3) 0.54471(13) 0.3316(3) 0.0454(8) Uani 1 1 d . . . . .
O7 O 0.5326(3) 0.49150(14) 0.3354(3) 0.0482(9) Uani 1 1 d . . . . .
O8 O 0.2829(5) 0.3269(3) -0.1071(5) 0.123(2) Uani 1 1 d . . . . .
C57 C 0.4648(7) 0.3397(2) 0.5325(6) 0.0719(18) Uani 1 1 d . . . . .
H57A H 0.5568 0.3306 0.5409 0.086 Uiso 1 1 calc R U . . .
H57B H 0.4058 0.3363 0.6071 0.086 Uiso 1 1 calc R U . . .
C9 C 1.1320(6) 0.4781(2) -0.0497(5) 0.0553(14) Uani 1 1 d . . . . .
O1 O 0.6266(4) 0.69894(16) 0.7615(4) 0.0711(11) Uani 1 1 d . . . . .
C52 C 0.7507(5) 0.53798(19) 0.6347(5) 0.0455(11) Uani 1 1 d . . . . .
H52 H 0.8234 0.5525 0.5872 0.055 Uiso 1 1 calc R U . . .
C53 C 0.6519(4) 0.51054(17) 0.5646(4) 0.0375(10) Uani 1 1 d . . . . .
N5 N 0.7638(4) 0.45510(15) 0.3599(4) 0.0402(9) Uani 1 1 d . . . . .
H5 H 0.8449 0.4589 0.3261 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6250(5) 0.38475(18) 0.2788(5) 0.0425(11) Uani 1 1 d . . . . .
O10 O 0.1232(4) 0.30155(17) 0.0378(4) 0.0728(12) Uani 1 1 d . . . . .
C8 C 0.8330(5) 0.37075(19) 0.4322(5) 0.0471(12) Uani 1 1 d . . . . .
C1 C 1.1245(7) 0.4728(3) -0.2048(6) 0.083(2) Uani 1 1 d . . . . .
H1A H 1.0306 0.4679 -0.2321 0.125 Uiso 1 1 calc R U . . .
H1B H 1.1786 0.4446 -0.2331 0.125 Uiso 1 1 calc R U . . .
H1C H 1.1596 0.5025 -0.2473 0.125 Uiso 1 1 calc R U . . .
C2 C 1.2392(5) 0.4572(2) 0.0229(5) 0.0533(13) Uani 1 1 d . . . . .
H2 H 1.3051 0.4386 -0.0237 0.064 Uiso 1 1 calc R U . . .
C3 C 1.2507(5) 0.46323(19) 0.1623(5) 0.0480(12) Uani 1 1 d . . . . .
H3 H 1.3247 0.4494 0.2094 0.058 Uiso 1 1 calc R U . . .
C4 C 1.1506(4) 0.49019(18) 0.2329(4) 0.0389(11) Uani 1 1 d . . . . .
C58 C 1.2126(5) 0.59651(19) 0.4019(5) 0.0437(11) Uani 1 1 d . . . . .
H58 H 1.1524 0.5935 0.3216 0.052 Uiso 1 1 calc R U . . .
C59 C 1.1283(5) 0.61700(18) 0.5182(5) 0.0437(11) Uani 1 1 d . . . . .
C7 C 1.0010(5) 0.63804(18) 0.5066(5) 0.0436(11) Uani 1 1 d . . . . .
C55 C 0.9490(5) 0.64915(18) 0.6462(5) 0.0457(11) Uani 1 1 d . . . . .
C54 C 0.8239(5) 0.6692(2) 0.6657(6) 0.0561(14) Uani 1 1 d . . . . .
H54 H 0.7777 0.6778 0.5854 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7481(6) 0.6796(2) 0.7926(7) 0.0633(15) Uani 1 1 d . . . . .
C11 C 0.5348(6) 0.7094(3) 0.8752(7) 0.0756(19) Uani 1 1 d . . . . .
H11A H 0.5768 0.7330 0.9380 0.091 Uiso 1 1 calc R U . . .
H11B H 0.5142 0.6790 0.9252 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4078(6) 0.7306(3) 0.8152(8) 0.090(2) Uani 1 1 d . . . . .
H12A H 0.4315 0.7561 0.7503 0.135 Uiso 1 1 calc R U . . .
H12B H 0.3523 0.7447 0.8869 0.135 Uiso 1 1 calc R U . . .
H12C H 0.3572 0.7047 0.7694 0.135 Uiso 1 1 calc R U . . .
C13 C 1.0344(5) 0.5045(3) 0.0218(5) 0.0586(14) Uani 1 1 d . . . . .
H13 H 0.9610 0.5184 -0.0260 0.070 Uiso 1 1 calc R U . . .
C14 C 1.0416(5) 0.5109(2) 0.1614(5) 0.0487(13) Uani 1 1 d . . . . .
H14 H 0.9741 0.5289 0.2075 0.058 Uiso 1 1 calc R U . . .
C15 C 1.3334(5) 0.6298(2) 0.3620(5) 0.0514(13) Uani 1 1 d . . . . .
C16 C 1.3452(9) 0.6768(3) 0.4137(10) 0.122(4) Uani 1 1 d . . . . .
H16 H 1.2808 0.6890 0.4758 0.147 Uiso 1 1 calc R U . . .
C17 C 1.4559(12) 0.7066(4) 0.3718(12) 0.163(5) Uani 1 1 d . . . . .
H17 H 1.4657 0.7382 0.4103 0.195 Uiso 1 1 calc R U . . .
C18 C 1.5484(8) 0.6914(3) 0.2784(10) 0.105(3) Uani 1 1 d . . . . .
H18 H 1.6190 0.7123 0.2494 0.126 Uiso 1 1 calc R U . . .
C19 C 1.5355(6) 0.6457(3) 0.2289(7) 0.0781(19) Uani 1 1 d . . . . .
H19 H 1.5995 0.6342 0.1654 0.094 Uiso 1 1 calc R U . . .
C20 C 1.4297(5) 0.6147(2) 0.2689(6) 0.0607(15) Uani 1 1 d . . . . .
H20 H 1.4239 0.5828 0.2316 0.073 Uiso 1 1 calc R U . . .
C21 C 1.0597(5) 0.63353(18) 0.7437(5) 0.0451(11) Uani 1 1 d . . . . .
C22 C 1.1676(5) 0.61441(18) 0.6637(5) 0.0446(11) Uani 1 1 d . . . . .
C23 C 1.2863(6) 0.5982(2) 0.7260(6) 0.0565(14) Uani 1 1 d . . . . .
H23 H 1.3581 0.5857 0.6733 0.068 Uiso 1 1 calc R U . . .
C24 C 1.2984(7) 0.6006(2) 0.8661(6) 0.0664(16) Uani 1 1 d . . . . .
H24 H 1.3792 0.5899 0.9079 0.080 Uiso 1 1 calc R U . . .
C25 C 1.1922(6) 0.6187(2) 0.9461(6) 0.0673(16) Uani 1 1 d . . . . .
H25 H 1.2018 0.6201 1.0411 0.081 Uiso 1 1 calc R U . . .
C26 C 1.0709(6) 0.6350(2) 0.8850(5) 0.0569(14) Uani 1 1 d . . . . .
H26 H 0.9986 0.6467 0.9385 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9216(6) 0.6453(2) 0.3836(5) 0.0532(14) Uani 1 1 d . . . . .
H27 H 0.8296 0.6358 0.3867 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6276(8) 0.5264(3) 1.0022(6) 0.086(2) Uani 1 1 d . . . . .
H28A H 0.5407 0.5140 1.0341 0.129 Uiso 1 1 calc R U . . .
H28B H 0.6371 0.5608 1.0276 0.129 Uiso 1 1 calc R U . . .
H28C H 0.7006 0.5074 1.0431 0.129 Uiso 1 1 calc R U . . .
C29 C 0.6348(6) 0.5216(2) 0.8471(5) 0.0568(15) Uani 1 1 d . . . . .
C30 C 0.7404(6) 0.5435(2) 0.7743(5) 0.0534(13) Uani 1 1 d . . . . .
H30 H 0.8058 0.5623 0.8208 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7127(5) 0.40440(18) 0.3937(5) 0.0417(11) Uani 1 1 d . . . . .
H31 H 0.6539 0.4074 0.4750 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4981(5) 0.36443(18) 0.2912(5) 0.0446(11) Uani 1 1 d . . . . .
C33 C 0.4445(5) 0.35238(19) 0.1530(5) 0.0458(11) Uani 1 1 d . . . . .
C34 C 0.3176(5) 0.3335(2) 0.1353(6) 0.0562(14) Uani 1 1 d . . . . .
H34 H 0.2688 0.3275 0.2158 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2443(6) 0.3209(3) 0.0074(7) 0.0658(16) Uani 1 1 d . . . . .
C36 C 0.0392(6) 0.2867(3) -0.0794(7) 0.087(2) Uani 1 1 d . . . . .
H36A H 0.0857 0.2612 -0.1328 0.104 Uiso 1 1 calc R U . . .
H36B H 0.0212 0.3151 -0.1385 0.104 Uiso 1 1 calc R U . . .
C37 C -0.0917(7) 0.2670(3) -0.0211(8) 0.092(2) Uani 1 1 d . . . . .
H37A H -0.0746 0.2354 0.0224 0.137 Uiso 1 1 calc R U . . .
H37B H -0.1576 0.2627 -0.0936 0.137 Uiso 1 1 calc R U . . .
H37C H -0.1270 0.2901 0.0454 0.137 Uiso 1 1 calc R U . . .
C38 C 0.5376(5) 0.4944(3) 0.7745(5) 0.0601(15) Uani 1 1 d . . . . .
H38 H 0.4657 0.4794 0.8220 0.072 Uiso 1 1 calc R U . . .
C39 C 0.5446(5) 0.4890(2) 0.6349(5) 0.0506(13) Uani 1 1 d . . . . .
H39 H 0.4775 0.4711 0.5881 0.061 Uiso 1 1 calc R U . . .
C40 C 0.5562(5) 0.36560(19) 0.0557(5) 0.0492(12) Uani 1 1 d . . . . .
C41 C 0.5696(6) 0.3608(2) -0.0845(6) 0.0636(16) Uani 1 1 d . . . . .
H41 H 0.4990 0.3471 -0.1367 0.076 Uiso 1 1 calc R U . . .
C42 C 0.6902(7) 0.3767(3) -0.1465(6) 0.0744(19) Uani 1 1 d . . . . .
H42 H 0.6990 0.3746 -0.2415 0.089 Uiso 1 1 calc R U . . .
C43 C 0.7966(6) 0.3954(2) -0.0701(6) 0.0679(17) Uani 1 1 d . . . . .
H43 H 0.8776 0.4050 -0.1134 0.081 Uiso 1 1 calc R U . . .
C44 C 0.7846(5) 0.4003(2) 0.0715(6) 0.0573(14) Uani 1 1 d . . . . .
H44 H 0.8564 0.4134 0.1232 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6649(5) 0.38548(19) 0.1335(5) 0.0454(11) Uani 1 1 d . . . . .
C46 C 0.4187(5) 0.3571(2) 0.4162(5) 0.0518(13) Uani 1 1 d . . . . .
H46 H 0.3260 0.3657 0.4128 0.062 Uiso 1 1 calc R U . . .
C47 C 0.8444(7) 0.3236(3) 0.3785(7) 0.078(2) Uani 1 1 d . . . . .
H47 H 0.7800 0.3125 0.3147 0.093 Uiso 1 1 calc R U . . .
C48 C 0.9501(8) 0.2923(3) 0.4177(9) 0.104(3) Uani 1 1 d . . . . .
H48 H 0.9563 0.2605 0.3799 0.124 Uiso 1 1 calc R U . . .
C49 C 1.0454(7) 0.3076(3) 0.5113(8) 0.083(2) Uani 1 1 d . . . . .
H49 H 1.1161 0.2864 0.5385 0.100 Uiso 1 1 calc R U . . .
C50 C 1.0350(6) 0.3545(3) 0.5646(7) 0.0755(19) Uani 1 1 d . . . . .
H50 H 1.1003 0.3655 0.6274 0.091 Uiso 1 1 calc R U . . .
C51 C 0.9295(5) 0.3859(2) 0.5268(6) 0.0575(14) Uani 1 1 d . . . . .
H51 H 0.9235 0.4175 0.5655 0.069 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 N1 1.614(4) . ?
S1 O2 1.430(3) . ?
S1 O3 1.421(4) . ?
S1 C4 1.751(4) . ?
S2 O6 1.422(4) . ?
S2 O7 1.433(3) . ?
S2 C53 1.750(4) . ?
S2 N5 1.620(4) . ?
N1 H1 0.8600 . ?
N1 C58 1.478(6) . ?
O4 C10 1.212(7) . ?
C56 H56A 0.9300 . ?
C56 H56B 0.9300 . ?
C56 C27 1.310(8) . ?
O8 C35 1.187(7) . ?
C57 H57A 0.9300 . ?
C57 H57B 0.9300 . ?
C57 C46 1.304(8) . ?
C9 C1 1.518(7) . ?
C9 C2 1.379(8) . ?
C9 C13 1.373(8) . ?
O1 C10 1.325(7) . ?
O1 C11 1.449(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(6) . ?
C52 C30 1.371(6) . ?
C53 C39 1.375(6) . ?
N5 H5 0.8600 . ?
N5 C31 1.485(6) . ?
C6 C31 1.502(6) . ?
C6 C32 1.354(6) . ?
C6 C45 1.467(7) . ?
O10 C35 1.321(7) . ?
O10 C36 1.458(7) . ?
C8 C31 1.524(7) . ?
C8 C47 1.374(8) . ?
C8 C51 1.376(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C4 C14 1.384(6) . ?
C58 H58 0.9800 . ?
C58 C59 1.502(6) . ?
C58 C15 1.526(7) . ?
C59 C7 1.365(6) . ?
C59 C22 1.468(7) . ?
C7 C55 1.481(7) . ?
C7 C27 1.437(7) . ?
C55 C54 1.343(6) . ?
C55 C21 1.495(7) . ?
C54 H54 0.9300 . ?
C54 C10 1.466(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.480(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(8) . ?
C15 C20 1.366(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.342(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.323(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(7) . ?
C21 C26 1.380(7) . ?
C22 C23 1.374(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.517(7) . ?
C29 C30 1.379(8) . ?
C29 C38 1.387(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9800 . ?
C32 C33 1.478(7) . ?
C32 C46 1.455(7) . ?
C33 C34 1.345(7) . ?
C33 C40 1.484(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.473(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.491(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.368(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.377(7) . ?
C40 C45 1.405(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.379(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.362(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(8) . ?
C51 H51 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
N1 S1 C4 107.6(2) . . ?
O2 S1 N1 107.2(2) . . ?
O2 S1 C4 106.8(2) . . ?
O3 S1 N1 105.84(19) . . ?
O3 S1 O2 120.3(2) . . ?
O3 S1 C4 108.5(2) . . ?
O6 S2 O7 119.8(2) . . ?
O6 S2 C53 109.1(2) . . ?
O6 S2 N5 105.81(18) . . ?
O7 S2 C53 107.01(19) . . ?
O7 S2 N5 107.4(2) . . ?
N5 S2 C53 107.2(2) . . ?
S1 N1 H1 120.0 . . ?
C58 N1 S1 120.0(3) . . ?
C58 N1 H1 120.0 . . ?
H56A C56 H56B 120.0 . . ?
C27 C56 H56A 120.0 . . ?
C27 C56 H56B 120.0 . . ?
H57A C57 H57B 120.0 . . ?
C46 C57 H57A 120.0 . . ?
C46 C57 H57B 120.0 . . ?
C2 C9 C1 120.5(6) . . ?
C13 C9 C1 121.3(5) . . ?
C13 C9 C2 118.2(5) . . ?
C10 O1 C11 116.8(5) . . ?
C53 C52 H52 120.2 . . ?
C30 C52 H52 120.2 . . ?
C30 C52 C53 119.5(5) . . ?
C52 C53 S2 119.2(3) . . ?
C39 C53 S2 120.6(3) . . ?
C39 C53 C52 120.2(4) . . ?
S2 N5 H5 120.0 . . ?
C31 N5 S2 120.0(3) . . ?
C31 N5 H5 120.0 . . ?
C32 C6 C31 126.3(4) . . ?
C32 C6 C45 109.4(4) . . ?
C45 C6 C31 124.3(4) . . ?
C35 O10 C36 115.5(5) . . ?
C47 C8 C31 121.0(5) . . ?
C47 C8 C51 118.1(5) . . ?
C51 C8 C31 120.9(5) . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C2 H2 119.3 . . ?
C3 C2 C9 121.3(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 S1 119.4(3) . . ?
C14 C4 S1 120.9(3) . . ?
C14 C4 C3 119.7(4) . . ?
N1 C58 H58 107.8 . . ?
N1 C58 C59 110.0(4) . . ?
N1 C58 C15 109.9(4) . . ?
C59 C58 H58 107.8 . . ?
C59 C58 C15 113.4(4) . . ?
C15 C58 H58 107.8 . . ?
C7 C59 C58 125.7(5) . . ?
C7 C59 C22 109.6(4) . . ?
C22 C59 C58 124.6(4) . . ?
C59 C7 C55 108.5(4) . . ?
C59 C7 C27 127.7(5) . . ?
C27 C7 C55 123.6(5) . . ?
C7 C55 C21 106.3(4) . . ?
C54 C55 C7 121.3(5) . . ?
C54 C55 C21 132.4(5) . . ?
C55 C54 H54 114.7 . . ?
C55 C54 C10 130.6(6) . . ?
C10 C54 H54 114.7 . . ?
O4 C10 O1 123.1(6) . . ?
O4 C10 C54 127.5(6) . . ?
O1 C10 C54 109.3(6) . . ?
O1 C11 H11A 110.4 . . ?
O1 C11 H11B 110.4 . . ?
O1 C11 C12 106.7(6) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 118.9 . . ?
C14 C13 C9 122.1(5) . . ?
C14 C13 H13 118.9 . . ?
C4 C14 H14 120.4 . . ?
C13 C14 C4 119.1(5) . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C58 120.9(5) . . ?
C16 C15 C20 117.6(6) . . ?
C20 C15 C58 121.5(5) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(7) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(8) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.7(7) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C19 121.3(6) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C55 106.8(4) . . ?
C26 C21 C55 132.9(4) . . ?
C26 C21 C22 120.3(5) . . ?
C21 C22 C59 108.9(4) . . ?
C23 C22 C59 131.2(5) . . ?
C23 C22 C21 119.9(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 118.9(5) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C56 C27 C7 126.3(6) . . ?
C56 C27 H27 116.8 . . ?
C7 C27 H27 116.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 C38 118.0(5) . . ?
C38 C29 C28 121.3(6) . . ?
C52 C30 C29 121.2(5) . . ?
C52 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
N5 C31 C6 110.3(4) . . ?
N5 C31 C8 109.9(4) . . ?
N5 C31 H31 107.4 . . ?
C6 C31 C8 114.2(4) . . ?
C6 C31 H31 107.4 . . ?
C8 C31 H31 107.4 . . ?
C6 C32 C33 109.2(4) . . ?
C6 C32 C46 127.8(5) . . ?
C46 C32 C33 123.0(4) . . ?
C32 C33 C40 105.7(4) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 C40 132.8(5) . . ?
C33 C34 H34 115.2 . . ?
C33 C34 C35 129.6(6) . . ?
C35 C34 H34 115.2 . . ?
O8 C35 O10 123.0(6) . . ?
O8 C35 C34 127.6(6) . . ?
O10 C35 C34 109.4(5) . . ?
O10 C36 H36A 110.5 . . ?
O10 C36 H36B 110.5 . . ?
O10 C36 C37 106.1(6) . . ?
H36A C36 H36B 108.7 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38 119.1 . . ?
C39 C38 C29 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C53 C39 H39 120.4 . . ?
C38 C39 C53 119.2(5) . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C33 132.8(5) . . ?
C41 C40 C45 119.8(5) . . ?
C45 C40 C33 107.3(4) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 118.9(5) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 H44 120.6 . . ?
C40 C45 C6 108.3(4) . . ?
C44 C45 C6 130.8(5) . . ?
C44 C45 C40 120.8(5) . . ?
C57 C46 C32 126.3(5) . . ?
C57 C46 H46 116.9 . . ?
C32 C46 H46 116.9 . . ?
C8 C47 H47 119.5 . . ?
C8 C47 C48 121.0(6) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(7) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.7(6) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(6) . . ?
C51 C50 H50 119.4 . . ?
C8 C51 H51 119.8 . . ?
C50 C51 C8 120.5(5) . . ?
C50 C51 H51 119.8 . . ?

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 C58 C59 84.5(4) . . . . ?
S1 N1 C58 C15 -150.0(3) . . . . ?
S1 C4 C14 C13 179.0(4) . . . . ?
S2 C53 C39 C38 178.4(4) . . . . ?
S2 N5 C31 C6 82.6(4) . . . . ?
S2 N5 C31 C8 -150.6(3) . . . . ?
N1 S1 C4 C3 85.6(4) . . . . ?
N1 S1 C4 C14 -93.5(4) . . . . ?
N1 C58 C59 C7 -130.7(5) . . . . ?
N1 C58 C59 C22 45.1(6) . . . . ?
N1 C58 C15 C16 -133.9(7) . . . . ?
N1 C58 C15 C20 49.2(7) . . . . ?
O2 S1 N1 C58 -45.6(4) . . . . ?
O2 S1 C4 C3 -159.6(4) . . . . ?
O2 S1 C4 C14 21.3(5) . . . . ?
O3 S1 N1 C58 -175.2(3) . . . . ?
O3 S1 C4 C3 -28.5(4) . . . . ?
O3 S1 C4 C14 152.4(4) . . . . ?
O6 S2 C53 C52 -27.2(4) . . . . ?
O6 S2 C53 C39 153.3(4) . . . . ?
O6 S2 N5 C31 -174.5(3) . . . . ?
O7 S2 C53 C52 -158.2(4) . . . . ?
O7 S2 C53 C39 22.4(4) . . . . ?
O7 S2 N5 C31 -45.5(4) . . . . ?
C9 C2 C3 C4 1.3(8) . . . . ?
C9 C13 C14 C4 0.0(8) . . . . ?
C52 C53 C39 C38 -1.0(7) . . . . ?
C53 S2 N5 C31 69.2(4) . . . . ?
C53 C52 C30 C29 1.0(8) . . . . ?
N5 S2 C53 C52 86.9(4) . . . . ?
N5 S2 C53 C39 -92.5(4) . . . . ?
C6 C32 C33 C34 -177.3(5) . . . . ?
C6 C32 C33 C40 2.5(6) . . . . ?
C6 C32 C46 C57 -44.5(9) . . . . ?
C8 C47 C48 C49 0.3(13) . . . . ?
C1 C9 C2 C3 177.4(5) . . . . ?
C1 C9 C13 C14 -178.1(5) . . . . ?
C2 C9 C13 C14 0.8(9) . . . . ?
C2 C3 C4 S1 -179.6(4) . . . . ?
C2 C3 C4 C14 -0.5(7) . . . . ?
C3 C4 C14 C13 -0.1(7) . . . . ?
C4 S1 N1 C58 68.9(4) . . . . ?
C58 C59 C7 C55 174.9(5) . . . . ?
C58 C59 C7 C27 -0.4(9) . . . . ?
C58 C59 C22 C21 -175.2(5) . . . . ?
C58 C59 C22 C23 6.3(9) . . . . ?
C58 C15 C16 C17 -178.4(9) . . . . ?
C58 C15 C20 C19 177.2(5) . . . . ?
C59 C58 C15 C16 -10.4(9) . . . . ?
C59 C58 C15 C20 172.8(5) . . . . ?
C59 C7 C55 C54 -178.5(5) . . . . ?
C59 C7 C55 C21 1.1(5) . . . . ?
C59 C7 C27 C56 -47.2(9) . . . . ?
C59 C22 C23 C24 178.7(5) . . . . ?
C7 C59 C22 C21 1.2(6) . . . . ?
C7 C59 C22 C23 -177.3(6) . . . . ?
C7 C55 C54 C10 174.8(6) . . . . ?
C7 C55 C21 C22 -0.4(5) . . . . ?
C7 C55 C21 C26 179.5(6) . . . . ?
C55 C7 C27 C56 138.1(6) . . . . ?
C55 C54 C10 O4 -2.8(11) . . . . ?
C55 C54 C10 O1 -179.1(6) . . . . ?
C55 C21 C22 C59 -0.5(6) . . . . ?
C55 C21 C22 C23 178.2(5) . . . . ?
C55 C21 C26 C25 -177.8(6) . . . . ?
C54 C55 C21 C22 179.2(6) . . . . ?
C54 C55 C21 C26 -0.9(10) . . . . ?
C10 O1 C11 C12 179.9(6) . . . . ?
C11 O1 C10 O4 0.6(9) . . . . ?
C11 O1 C10 C54 177.1(5) . . . . ?
C13 C9 C2 C3 -1.4(8) . . . . ?
C15 C58 C59 C7 105.8(6) . . . . ?
C15 C58 C59 C22 -78.3(6) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C15 C20 C19 0.3(10) . . . . ?
C16 C17 C18 C19 -2.6(19) . . . . ?
C17 C18 C19 C20 1.3(14) . . . . ?
C18 C19 C20 C15 -0.2(11) . . . . ?
C20 C15 C16 C17 -1.5(14) . . . . ?
C21 C55 C54 C10 -4.8(10) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C59 C7 C55 -1.4(5) . . . . ?
C22 C59 C7 C27 -176.7(5) . . . . ?
C22 C21 C26 C25 2.0(8) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C26 -0.2(10) . . . . ?
C24 C25 C26 C21 -1.1(9) . . . . ?
C26 C21 C22 C59 179.7(5) . . . . ?
C26 C21 C22 C23 -1.6(8) . . . . ?
C27 C7 C55 C54 -3.0(8) . . . . ?
C27 C7 C55 C21 176.7(5) . . . . ?
C28 C29 C30 C52 177.7(5) . . . . ?
C28 C29 C38 C39 -178.7(5) . . . . ?
C29 C38 C39 C53 1.0(8) . . . . ?
C30 C52 C53 S2 -179.4(4) . . . . ?
C30 C52 C53 C39 0.0(7) . . . . ?
C30 C29 C38 C39 0.0(9) . . . . ?
C31 C6 C32 C33 177.0(4) . . . . ?
C31 C6 C32 C46 0.1(8) . . . . ?
C31 C6 C45 C40 -178.1(4) . . . . ?
C31 C6 C45 C44 3.9(9) . . . . ?
C31 C8 C47 C48 -177.2(7) . . . . ?
C31 C8 C51 C50 177.6(5) . . . . ?
C32 C6 C31 N5 -130.3(5) . . . . ?
C32 C6 C31 C8 105.5(6) . . . . ?
C32 C6 C45 C40 1.1(6) . . . . ?
C32 C6 C45 C44 -176.9(6) . . . . ?
C32 C33 C34 C35 177.5(6) . . . . ?
C32 C33 C40 C41 176.5(6) . . . . ?
C32 C33 C40 C45 -1.8(6) . . . . ?
C33 C32 C46 C57 139.1(6) . . . . ?
C33 C34 C35 O8 -2.8(12) . . . . ?
C33 C34 C35 O10 177.7(6) . . . . ?
C33 C40 C41 C42 -179.4(6) . . . . ?
C33 C40 C45 C6 0.5(6) . . . . ?
C33 C40 C45 C44 178.7(5) . . . . ?
C34 C33 C40 C41 -3.6(11) . . . . ?
C34 C33 C40 C45 178.1(6) . . . . ?
C35 O10 C36 C37 -179.1(6) . . . . ?
C36 O10 C35 O8 1.1(10) . . . . ?
C36 O10 C35 C34 -179.3(5) . . . . ?
C38 C29 C30 C52 -1.0(8) . . . . ?
C40 C33 C34 C35 -2.4(10) . . . . ?
C40 C41 C42 C43 2.1(10) . . . . ?
C41 C40 C45 C6 -178.1(5) . . . . ?
C41 C40 C45 C44 0.2(8) . . . . ?
C41 C42 C43 C44 -1.9(11) . . . . ?
C42 C43 C44 C45 0.7(10) . . . . ?
C43 C44 C45 C6 177.9(5) . . . . ?
C43 C44 C45 C40 0.1(9) . . . . ?
C45 C6 C31 N5 48.9(6) . . . . ?
C45 C6 C31 C8 -75.4(6) . . . . ?
C45 C6 C32 C33 -2.3(5) . . . . ?
C45 C6 C32 C46 -179.1(5) . . . . ?
C45 C40 C41 C42 -1.3(9) . . . . ?
C46 C32 C33 C34 -0.3(8) . . . . ?
C46 C32 C33 C40 179.6(5) . . . . ?
C47 C8 C31 N5 -133.7(6) . . . . ?
C47 C8 C31 C6 -9.2(7) . . . . ?
C47 C8 C51 C50 0.7(9) . . . . ?
C47 C48 C49 C50 -0.6(13) . . . . ?
C48 C49 C50 C51 1.0(12) . . . . ?
C49 C50 C51 C8 -1.1(10) . . . . ?
C51 C8 C31 N5 49.5(6) . . . . ?
C51 C8 C31 C6 174.0(5) . . . . ?
C51 C8 C47 C48 -0.3(10) . . . . ?

_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_6d
_database_code_depnum_ccdc_archive 'CCDC 2249984'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_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         'C35 H33 N O5 S'
_chemical_formula_sum            'C35 H33 N O5 S'
_chemical_formula_weight         579.68
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.644(2)
_cell_length_b                   11.4614(7)
_cell_length_c                   19.8518(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.614(3)
_cell_angle_gamma                90
_cell_volume                     5938.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.474
_cell_measurement_theta_min      2.279
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.8159.
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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32932
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.966
_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                3517
_reflns_number_total             6606
_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         0.218
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.011
_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)+(0.0348P)²+6.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C2(H2A), C3(H3), C10(H10), C11(H11), C18(H18), C19(H19), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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 0.33879(3) 0.41195(7) 0.69154(5) 0.0425(2) Uani 1 1 d . . . . .
O1 O 0.33830(9) 0.31878(18) 0.64387(13) 0.0547(7) Uani 1 1 d . . . . .
O2 O 0.45156(8) 0.41600(17) 0.54917(11) 0.0416(5) Uani 1 1 d . . . . .
O3 O 0.59645(7) 0.73090(15) 0.59235(10) 0.0340(5) Uani 1 1 d . . . . .
O4 O 0.60443(8) 0.64022(18) 0.69461(11) 0.0438(6) Uani 1 1 d . . . . .
O5 O 0.33535(9) 0.38816(19) 0.76140(12) 0.0534(6) Uani 1 1 d . . . . .
C1 C 0.43846(11) 0.6279(2) 0.63499(15) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.39185(10) 0.4843(2) 0.69528(14) 0.0372(6) Uani 1 1 d . . . . .
H2 H 0.3959(12) 0.536(3) 0.7272(16) 0.045 Uiso 1 1 d . U . . .
C35 C 0.60387(13) 1.1127(3) 0.6455(2) 0.0500(9) Uani 1 1 d . . . . .
H35 H 0.6260 1.1772 0.6492 0.060 Uiso 1 1 calc R U . . .
C2 C 0.58444(13) 1.0657(3) 0.58231(19) 0.0480(9) Uani 1 1 d . . . . .
H2A H 0.5937 1.0971 0.5428 0.058 Uiso 1 1 calc R U . . .
C3 C 0.55095(12) 0.9715(2) 0.57655(17) 0.0403(8) Uani 1 1 d . . . . .
H3 H 0.5373 0.9400 0.5330 0.048 Uiso 1 1 calc R U . . .
C4 C 0.53761(11) 0.9238(2) 0.63452(15) 0.0316(7) Uani 1 1 d . . . . .
C5 C 0.50266(11) 0.8210(2) 0.63106(14) 0.0307(6) Uani 1 1 d . . . . .
C6 C 0.52240(11) 0.7096(2) 0.63767(14) 0.0294(6) Uani 1 1 d . . . . .
C7 C 0.48985(11) 0.6126(2) 0.64024(14) 0.0295(6) Uani 1 1 d . . . . .
C8 C 0.41023(11) 0.5111(2) 0.63188(15) 0.0305(6) Uani 1 1 d . . . . .
H8 H 0.3813 0.5096 0.5918 0.037 Uiso 1 1 calc R U . . .
C9 C 0.28901(12) 0.5089(3) 0.65597(18) 0.0425(8) Uani 1 1 d . . . . .
C10 C 0.26977(13) 0.5105(3) 0.58601(19) 0.0500(9) Uani 1 1 d . . . . .
H10 H 0.2796 0.4530 0.5575 0.060 Uiso 1 1 calc R U . . .
C11 C 0.23604(14) 0.5974(3) 0.55831(19) 0.0558(10) Uani 1 1 d . . . . .
H11 H 0.2227 0.5978 0.5107 0.067 Uiso 1 1 calc R U . . .
C12 C 0.22123(13) 0.6845(3) 0.5991(2) 0.0522(9) Uani 1 1 d . . . . .
C13 C 0.18713(15) 0.7834(3) 0.5680(2) 0.0714(12) Uani 1 1 d . . . . .
H13A H 0.1726 0.8210 0.6034 0.107 Uiso 1 1 calc R U . . .
H13B H 0.1597 0.7532 0.5325 0.107 Uiso 1 1 calc R U . . .
H13C H 0.2071 0.8396 0.5479 0.107 Uiso 1 1 calc R U . . .
C14 C 0.45147(11) 0.4255(2) 0.62127(15) 0.0323(7) Uani 1 1 d . . . . .
C15 C 0.50489(11) 0.4852(2) 0.64759(16) 0.0315(7) Uani 1 1 d . . . . .
H15 H 0.5191 0.4648 0.6962 0.038 Uiso 1 1 calc R U . . .
C16 C 0.53696(12) 0.4305(2) 0.59882(17) 0.0401(8) Uani 1 1 d . . . . .
H16A H 0.5670 0.3891 0.6243 0.048 Uiso 1 1 calc R U . . .
H16B H 0.5479 0.4892 0.5689 0.048 Uiso 1 1 calc R U . . .
C17 C 0.49716(13) 0.3453(3) 0.55771(19) 0.0481(9) Uani 1 1 d . . . . .
H17 H 0.5056 0.3162 0.5144 0.058 Uiso 1 1 calc R U . . .
C18 C 0.48560(13) 0.2521(3) 0.6054(2) 0.0519(9) Uani 1 1 d . . . . .
H18 H 0.4968 0.1742 0.6071 0.062 Uiso 1 1 calc R U . . .
C19 C 0.45668(12) 0.3005(2) 0.64425(18) 0.0448(8) Uani 1 1 d . . . . .
H19 H 0.4425 0.2647 0.6787 0.054 Uiso 1 1 calc R U . . .
C20 C 0.57887(11) 0.6896(2) 0.64557(16) 0.0322(7) Uani 1 1 d . . . . .
C21 C 0.65205(11) 0.7280(3) 0.59044(17) 0.0404(8) Uani 1 1 d . . . . .
C22 C 0.68153(13) 0.7978(3) 0.65030(19) 0.0524(9) Uani 1 1 d . . . . .
H22A H 0.6680 0.8765 0.6486 0.079 Uiso 1 1 calc R U . . .
H22B H 0.7174 0.8004 0.6475 0.079 Uiso 1 1 calc R U . . .
H22C H 0.6781 0.7611 0.6932 0.079 Uiso 1 1 calc R U . . .
C23 C 0.66915(13) 0.6019(3) 0.58917(19) 0.0538(9) Uani 1 1 d . . . . .
H23A H 0.6665 0.5643 0.6321 0.081 Uiso 1 1 calc R U . . .
H23B H 0.7044 0.5992 0.5834 0.081 Uiso 1 1 calc R U . . .
H23C H 0.6475 0.5615 0.5512 0.081 Uiso 1 1 calc R U . . .
C24 C 0.65322(14) 0.7878(3) 0.52259(19) 0.0564(10) Uani 1 1 d . . . . .
H24A H 0.6325 0.7439 0.4853 0.085 Uiso 1 1 calc R U . . .
H24B H 0.6883 0.7915 0.5159 0.085 Uiso 1 1 calc R U . . .
H24C H 0.6396 0.8662 0.5232 0.085 Uiso 1 1 calc R U . . .
C25 C 0.59116(13) 1.0662(3) 0.70357(19) 0.0515(9) Uani 1 1 d . . . . .
H25 H 0.6047 1.0985 0.7469 0.062 Uiso 1 1 calc R U . . .
C26 C 0.55830(13) 0.9715(3) 0.69799(17) 0.0464(8) Uani 1 1 d . . . . .
H26 H 0.5499 0.9393 0.7379 0.056 Uiso 1 1 calc R U . . .
C27 C 0.44884(11) 0.8384(2) 0.62611(15) 0.0310(7) Uani 1 1 d . . . . .
C28 C 0.42671(12) 0.9514(2) 0.61896(16) 0.0372(7) Uani 1 1 d . . . . .
H28 H 0.4476 1.0162 0.6152 0.045 Uiso 1 1 calc R U . . .
C29 C 0.37588(12) 0.9681(3) 0.61745(17) 0.0429(8) Uani 1 1 d . . . . .
H29 H 0.3620 1.0438 0.6128 0.052 Uiso 1 1 calc R U . . .
C30 C 0.34432(12) 0.8720(3) 0.62286(18) 0.0460(8) Uani 1 1 d . . . . .
H30 H 0.3095 0.8839 0.6234 0.055 Uiso 1 1 calc R U . . .
C31 C 0.36357(11) 0.7616(2) 0.62738(17) 0.0403(8) Uani 1 1 d . . . . .
H31 H 0.3416 0.6982 0.6294 0.048 Uiso 1 1 calc R U . . .
C32 C 0.41600(11) 0.7409(2) 0.62910(15) 0.0327(7) Uani 1 1 d . . . . .
C33 C 0.27287(13) 0.5915(3) 0.69791(18) 0.0479(8) Uani 1 1 d . . . . .
H33 H 0.2848 0.5886 0.7458 0.058 Uiso 1 1 calc R U . . .
C34 C 0.23929(13) 0.6780(3) 0.6692(2) 0.0523(9) Uani 1 1 d . . . . .
H34 H 0.2285 0.7337 0.6980 0.063 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 1.425(2) . ?
S1 O5 1.434(2) . ?
S1 N2 1.627(2) . ?
S1 C9 1.765(3) . ?
O2 C14 1.436(3) . ?
O2 C17 1.442(4) . ?
O3 C20 1.326(3) . ?
O3 C21 1.490(3) . ?
O4 C20 1.210(3) . ?
C1 C7 1.363(4) . ?
C1 C8 1.531(3) . ?
C1 C32 1.422(4) . ?
N2 H2 0.86(3) . ?
N2 C8 1.472(4) . ?
C35 H35 0.9400 . ?
C35 C2 1.367(5) . ?
C35 C25 1.374(5) . ?
C2 H2A 0.9400 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.383(4) . ?
C4 C5 1.495(4) . ?
C4 C26 1.383(4) . ?
C5 C6 1.377(4) . ?
C5 C27 1.431(4) . ?
C6 C7 1.418(3) . ?
C6 C20 1.499(4) . ?
C7 C15 1.513(4) . ?
C8 H8 0.9900 . ?
C8 C14 1.519(4) . ?
C9 C10 1.380(5) . ?
C9 C33 1.385(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.391(5) . ?
C12 C13 1.506(5) . ?
C12 C34 1.380(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.571(4) . ?
C14 C19 1.501(4) . ?
C15 H15 0.9900 . ?
C15 C16 1.547(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C17 1.548(4) . ?
C17 H17 0.9900 . ?
C17 C18 1.499(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.318(4) . ?
C19 H19 0.9400 . ?
C21 C22 1.514(4) . ?
C21 C23 1.517(4) . ?
C21 C24 1.517(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25 0.9400 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.419(4) . ?
C27 C32 1.427(4) . ?
C28 H28 0.9400 . ?
C28 C29 1.362(4) . ?
C29 H29 0.9400 . ?
C29 C30 1.403(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.361(4) . ?
C31 H31 0.9400 . ?
C31 C32 1.411(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9400 . ?

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 O5 120.38(14) . . ?
O1 S1 N2 107.68(13) . . ?
O1 S1 C9 107.49(16) . . ?
O5 S1 N2 106.07(14) . . ?
O5 S1 C9 108.49(15) . . ?
N2 S1 C9 105.87(14) . . ?
C14 O2 C17 95.5(2) . . ?
C20 O3 C21 121.7(2) . . ?
C7 C1 C8 111.6(2) . . ?
C7 C1 C32 121.5(2) . . ?
C32 C1 C8 126.7(2) . . ?
S1 N2 H2 111(2) . . ?
C8 N2 S1 120.2(2) . . ?
C8 N2 H2 118(2) . . ?
C2 C35 H35 119.8 . . ?
C2 C35 C25 120.4(3) . . ?
C25 C35 H35 119.8 . . ?
C35 C2 H2A 120.0 . . ?
C35 C2 C3 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 122.4(3) . . ?
C26 C4 C3 118.7(3) . . ?
C26 C4 C5 119.0(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C27 119.6(2) . . ?
C27 C5 C4 120.0(2) . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 C20 120.5(2) . . ?
C7 C6 C20 119.0(2) . . ?
C1 C7 C6 120.6(2) . . ?
C1 C7 C15 112.0(2) . . ?
C6 C7 C15 127.5(3) . . ?
C1 C8 H8 110.1 . . ?
N2 C8 C1 113.2(2) . . ?
N2 C8 H8 110.1 . . ?
N2 C8 C14 111.0(2) . . ?
C14 C8 C1 102.0(2) . . ?
C14 C8 H8 110.1 . . ?
C10 C9 S1 120.5(3) . . ?
C10 C9 C33 119.9(3) . . ?
C33 C9 S1 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 121.3(4) . . ?
C34 C12 C11 117.8(3) . . ?
C34 C12 C13 120.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C8 109.5(2) . . ?
O2 C14 C15 100.4(2) . . ?
O2 C14 C19 102.3(2) . . ?
C8 C14 C15 107.7(2) . . ?
C19 C14 C8 126.8(2) . . ?
C19 C14 C15 107.0(2) . . ?
C7 C15 C14 100.6(2) . . ?
C7 C15 H15 111.3 . . ?
C7 C15 C16 120.0(2) . . ?
C14 C15 H15 111.3 . . ?
C16 C15 C14 101.1(2) . . ?
C16 C15 H15 111.3 . . ?
C15 C16 H16A 111.7 . . ?
C15 C16 H16B 111.7 . . ?
C15 C16 C17 100.3(2) . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16A 111.7 . . ?
C17 C16 H16B 111.7 . . ?
O2 C17 C16 100.3(2) . . ?
O2 C17 H17 114.8 . . ?
O2 C17 C18 101.5(3) . . ?
C16 C17 H17 114.8 . . ?
C18 C17 C16 108.8(3) . . ?
C18 C17 H17 114.8 . . ?
C17 C18 H18 126.6 . . ?
C19 C18 C17 106.8(3) . . ?
C19 C18 H18 126.6 . . ?
C14 C19 H19 127.7 . . ?
C18 C19 C14 104.6(3) . . ?
C18 C19 H19 127.7 . . ?
O3 C20 C6 111.7(2) . . ?
O4 C20 O3 125.2(3) . . ?
O4 C20 C6 123.1(3) . . ?
O3 C21 C22 109.2(2) . . ?
O3 C21 C23 109.0(2) . . ?
O3 C21 C24 102.2(2) . . ?
C22 C21 C23 114.0(3) . . ?
C22 C21 C24 111.0(3) . . ?
C24 C21 C23 110.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C25 H25 120.1 . . ?
C35 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C4 C26 C25 120.8(3) . . ?
C4 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C5 121.6(2) . . ?
C28 C27 C32 118.2(3) . . ?
C32 C27 C5 120.1(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C1 C32 C27 117.7(3) . . ?
C31 C32 C1 123.6(2) . . ?
C31 C32 C27 118.7(2) . . ?
C9 C33 H33 120.1 . . ?
C34 C33 C9 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C12 C34 H34 119.3 . . ?
C33 C34 C12 121.4(3) . . ?
C33 C34 H34 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N2 C8 C1 146.8(2) . . . . ?
S1 N2 C8 C14 -99.3(3) . . . . ?
S1 C9 C10 C11 -171.1(2) . . . . ?
S1 C9 C33 C34 170.9(3) . . . . ?
O1 S1 N2 C8 42.9(3) . . . . ?
O1 S1 C9 C10 -21.9(3) . . . . ?
O1 S1 C9 C33 164.5(2) . . . . ?
O2 C14 C15 C7 89.8(2) . . . . ?
O2 C14 C15 C16 -33.9(2) . . . . ?
O2 C14 C19 C18 33.5(3) . . . . ?
O2 C17 C18 C19 -31.1(4) . . . . ?
O5 S1 N2 C8 173.0(2) . . . . ?
O5 S1 C9 C10 -153.5(2) . . . . ?
O5 S1 C9 C33 32.9(3) . . . . ?
C1 C7 C15 C14 18.1(3) . . . . ?
C1 C7 C15 C16 127.6(3) . . . . ?
C1 C8 C14 O2 -86.1(2) . . . . ?
C1 C8 C14 C15 22.2(3) . . . . ?
C1 C8 C14 C19 150.8(3) . . . . ?
N2 S1 C9 C10 93.0(3) . . . . ?
N2 S1 C9 C33 -80.6(3) . . . . ?
N2 C8 C14 O2 153.0(2) . . . . ?
N2 C8 C14 C15 -98.6(3) . . . . ?
N2 C8 C14 C19 29.9(4) . . . . ?
C35 C2 C3 C4 -0.8(5) . . . . ?
C35 C25 C26 C4 -0.7(5) . . . . ?
C2 C35 C25 C26 -0.3(5) . . . . ?
C2 C3 C4 C5 -178.7(3) . . . . ?
C2 C3 C4 C26 -0.1(4) . . . . ?
C3 C4 C5 C6 91.5(4) . . . . ?
C3 C4 C5 C27 -93.3(3) . . . . ?
C3 C4 C26 C25 0.9(5) . . . . ?
C4 C5 C6 C7 174.7(3) . . . . ?
C4 C5 C6 C20 -2.5(4) . . . . ?
C4 C5 C27 C28 5.0(4) . . . . ?
C4 C5 C27 C32 -174.3(3) . . . . ?
C5 C4 C26 C25 179.5(3) . . . . ?
C5 C6 C7 C1 1.2(4) . . . . ?
C5 C6 C7 C15 -179.8(3) . . . . ?
C5 C6 C20 O3 -59.6(3) . . . . ?
C5 C6 C20 O4 121.3(3) . . . . ?
C5 C27 C28 C29 -176.9(3) . . . . ?
C5 C27 C32 C1 -1.8(4) . . . . ?
C5 C27 C32 C31 177.0(3) . . . . ?
C6 C5 C27 C28 -179.7(3) . . . . ?
C6 C5 C27 C32 1.0(4) . . . . ?
C6 C7 C15 C14 -161.1(3) . . . . ?
C6 C7 C15 C16 -51.6(4) . . . . ?
C7 C1 C8 N2 108.0(3) . . . . ?
C7 C1 C8 C14 -11.2(3) . . . . ?
C7 C1 C32 C27 2.4(4) . . . . ?
C7 C1 C32 C31 -176.3(3) . . . . ?
C7 C6 C20 O3 123.3(3) . . . . ?
C7 C6 C20 O4 -55.8(4) . . . . ?
C7 C15 C16 C17 -112.6(3) . . . . ?
C8 C1 C7 C6 174.4(2) . . . . ?
C8 C1 C7 C15 -4.8(3) . . . . ?
C8 C1 C32 C27 -173.5(3) . . . . ?
C8 C1 C32 C31 7.7(5) . . . . ?
C8 C14 C15 C7 -24.7(3) . . . . ?
C8 C14 C15 C16 -148.4(2) . . . . ?
C8 C14 C19 C18 159.7(3) . . . . ?
C9 S1 N2 C8 -71.9(2) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C9 C33 C34 C12 0.0(5) . . . . ?
C10 C9 C33 C34 -2.8(5) . . . . ?
C10 C11 C12 C13 176.0(3) . . . . ?
C10 C11 C12 C34 -3.3(5) . . . . ?
C11 C12 C34 C33 3.0(5) . . . . ?
C13 C12 C34 C33 -176.3(3) . . . . ?
C14 O2 C17 C16 -62.5(2) . . . . ?
C14 O2 C17 C18 49.3(3) . . . . ?
C14 C15 C16 C17 -3.4(3) . . . . ?
C15 C14 C19 C18 -71.5(3) . . . . ?
C15 C16 C17 O2 39.7(3) . . . . ?
C15 C16 C17 C18 -66.4(3) . . . . ?
C16 C17 C18 C19 74.1(3) . . . . ?
C17 O2 C14 C8 172.6(2) . . . . ?
C17 O2 C14 C15 59.5(2) . . . . ?
C17 O2 C14 C19 -50.7(3) . . . . ?
C17 C18 C19 C14 -1.3(4) . . . . ?
C19 C14 C15 C7 -163.8(2) . . . . ?
C19 C14 C15 C16 72.5(3) . . . . ?
C20 O3 C21 C22 -60.2(3) . . . . ?
C20 O3 C21 C23 64.9(3) . . . . ?
C20 O3 C21 C24 -177.8(3) . . . . ?
C20 C6 C7 C1 178.3(3) . . . . ?
C20 C6 C7 C15 -2.6(4) . . . . ?
C21 O3 C20 O4 -4.8(4) . . . . ?
C21 O3 C20 C6 176.1(2) . . . . ?
C25 C35 C2 C3 1.0(5) . . . . ?
C26 C4 C5 C6 -87.1(4) . . . . ?
C26 C4 C5 C27 88.2(4) . . . . ?
C27 C5 C6 C7 -0.6(4) . . . . ?
C27 C5 C6 C20 -177.7(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C27 C32 C1 178.9(3) . . . . ?
C28 C27 C32 C31 -2.3(4) . . . . ?
C28 C29 C30 C31 -2.1(5) . . . . ?
C29 C30 C31 C32 2.2(5) . . . . ?
C30 C31 C32 C1 178.9(3) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C32 C1 C7 C6 -2.1(4) . . . . ?
C32 C1 C7 C15 178.7(3) . . . . ?
C32 C1 C8 N2 -75.7(4) . . . . ?
C32 C1 C8 C14 165.0(3) . . . . ?
C32 C27 C28 C29 2.4(5) . . . . ?
C33 C9 C10 C11 2.5(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_5r
_database_code_depnum_ccdc_archive 'CCDC 2249983'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2023-05-12 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C35 H31 N O4 S'
_chemical_formula_sum            'C35 H31 N O4 S'
_chemical_formula_weight         562.715
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.7631(11)
_cell_length_b                   18.1396(15)
_cell_length_c                   12.0870(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.186(3)
_cell_angle_gamma                90
_cell_volume                     3005.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3078
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.430
_cell_measurement_theta_min      2.245
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8841.
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    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             1189.042
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.9934
_diffrn_reflns_Laue_measured_fraction_max 0.9851
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20675
_diffrn_reflns_point_group_measured_fraction_full 0.9934
_diffrn_reflns_point_group_measured_fraction_max 0.9851
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9851
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3307
_reflns_number_total             6812
_reflns_threshold_expression     I>=2u(I)
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4697
_refine_diff_density_min         -0.4782
_refine_diff_density_rms         0.0941
_refine_ls_d_res_high            0.7692
_refine_ls_d_res_low             10.0300
_refine_ls_goodness_of_fit_ref   1.0881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.0876
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+0.7143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.2040
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C35(H35), C3(H3), C10(H10), C11(H11), C18(H18), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C14(H14)
3.d X=CH2 refined with riding coordinates:
 C2(H2a,H2b)
3.e Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.15503(6) 0.52846(5) 0.46279(8) 0.0644(3) Uani 1.000000 . .
O1 O 0.06370(17) 0.53597(15) 0.3964(2) 0.0805(8) Uani 1.000000 . .
C2 C 0.5131(3) 0.43085(18) 0.6225(4) 0.0735(11) Uani 1.000000 . .
H2a H 0.5450(3) 0.43199(18) 0.6937(4) 0.0883(14) Uiso 1.000000 R .
H2b H 0.5429(3) 0.40901(18) 0.5648(4) 0.0883(14) Uiso 1.000000 R .
O3 O 0.53797(19) 0.60885(13) 0.6602(2) 0.0747(8) Uani 1.000000 . .
O4 O 0.58738(16) 0.55211(12) 0.8201(2) 0.0653(7) Uani 1.000000 . .
O5 O 0.24130(17) 0.51304(14) 0.4104(2) 0.0749(7) Uani 1.000000 . .
C34 C 0.3711(2) 0.49624(16) 0.6880(3) 0.0483(8) Uani 1.000000 . .
N2 N 0.13895(19) 0.46172(16) 0.5473(2) 0.0628(7) Uani 1.000000 . .
H2 H 0.08077(19) 0.44561(16) 0.5525(2) 0.0753(9) Uiso 1.000000 R .
C33 C 0.2744(2) 0.56889(17) 0.8532(3) 0.0548(8) Uani 1.000000 . .
C1 C 0.5449(3) 0.7253(3) 1.0649(5) 0.0955(15) Uani 1.000000 . .
H1 H 0.5832(3) 0.7557(3) 1.1132(5) 0.1146(18) Uiso 1.000000 R .
C35 C 0.5213(4) 0.7467(2) 0.9576(6) 0.0993(16) Uani 1.000000 . .
H35 H 0.5435(4) 0.7917(2) 0.9331(6) 0.1192(19) Uiso 1.000000 R .
C3 C 0.4641(3) 0.70172(19) 0.8846(4) 0.0775(11) Uani 1.000000 . .
H3 H 0.4483(3) 0.71671(19) 0.8116(4) 0.0930(14) Uiso 1.000000 R .
C4 C 0.4311(2) 0.63490(17) 0.9206(3) 0.0554(8) Uani 1.000000 . .
C5 C 0.3748(2) 0.58338(16) 0.8435(3) 0.0499(8) Uani 1.000000 . .
C6 C 0.4202(2) 0.54799(16) 0.7610(3) 0.0480(7) Uani 1.000000 . .
C7 C 0.2739(2) 0.48015(16) 0.6982(3) 0.0499(7) Uani 1.000000 . .
C8 C 0.2207(2) 0.42741(18) 0.6161(3) 0.0580(9) Uani 1.000000 . .
H8 H 0.2684(2) 0.41342(18) 0.5643(3) 0.0696(10) Uiso 1.000000 R .
C9 C 0.1740(2) 0.61042(19) 0.5391(3) 0.0605(9) Uani 1.000000 . .
C10 C 0.1005(3) 0.6398(2) 0.5962(4) 0.0819(12) Uani 1.000000 . .
H10 H 0.0399(3) 0.6169(2) 0.5931(4) 0.0983(15) Uiso 1.000000 R .
C11 C 0.1175(3) 0.7031(3) 0.6578(4) 0.0900(13) Uani 1.000000 . .
H11 H 0.0680(3) 0.7222(3) 0.6968(4) 0.1080(16) Uiso 1.000000 R .
C12 C 0.2063(3) 0.7387(2) 0.6631(4) 0.0782(11) Uani 1.000000 . .
C13 C 0.2233(4) 0.8074(3) 0.7335(5) 0.1148(17) Uani 1.000000 . .
H13a H 0.2781(18) 0.8340(11) 0.710(2) 0.172(3) Uiso 1.000000 GR .
H13b H 0.1663(11) 0.8380(10) 0.725(2) 0.172(3) Uiso 1.000000 GR .
H13c H 0.236(3) 0.7936(3) 0.8101(6) 0.172(3) Uiso 1.000000 GR .
C14 C 0.4260(2) 0.46004(17) 0.6036(3) 0.0571(9) Uani 1.000000 . .
C15 C 0.5210(2) 0.57264(17) 0.7403(3) 0.0552(8) Uani 1.000000 . .
C16 C 0.6845(3) 0.5832(3) 0.8130(4) 0.0987(15) Uani 1.000000 . .
H16a H 0.7165(3) 0.5586(3) 0.7549(4) 0.1184(18) Uiso 1.000000 R .
H16b H 0.6795(3) 0.6353(3) 0.7952(4) 0.1184(18) Uiso 1.000000 R .
C17 C 0.7399(4) 0.5732(4) 0.9176(6) 0.159(2) Uani 1.000000 . U
H17a H 0.7059(18) 0.595(2) 0.9752(8) 0.239(4) Uiso 1.000000 GR .
H17b H 0.748(3) 0.5215(4) 0.9322(19) 0.239(4) Uiso 1.000000 GR .
H17c H 0.8026(14) 0.596(2) 0.9158(15) 0.239(4) Uiso 1.000000 GR .
C18 C 0.5127(3) 0.6601(3) 1.1007(4) 0.0871(13) Uani 1.000000 . .
H18 H 0.5290(3) 0.6455(3) 1.1738(4) 0.1046(15) Uiso 1.000000 R .
C19 C 0.4557(3) 0.6148(2) 1.0297(3) 0.0676(10) Uani 1.000000 . .
H19 H 0.4336(3) 0.5702(2) 1.0557(3) 0.0811(12) Uiso 1.000000 R .
C20 C 0.2242(2) 0.51609(17) 0.7824(3) 0.0531(8) Uani 1.000000 . .
C21 C 0.1248(2) 0.5015(2) 0.7984(3) 0.0675(10) Uani 1.000000 . .
H21 H 0.0913(2) 0.4653(2) 0.7559(3) 0.0810(12) Uiso 1.000000 R .
C22 C 0.0780(3) 0.5397(2) 0.8752(3) 0.0803(11) Uani 1.000000 . .
H22 H 0.0130(3) 0.5295(2) 0.8841(3) 0.0964(14) Uiso 1.000000 R .
C23 C 0.1267(3) 0.5935(2) 0.9398(4) 0.0836(12) Uani 1.000000 . .
H23 H 0.0935(3) 0.6202(2) 0.9902(4) 0.1003(15) Uiso 1.000000 R .
C24 C 0.2218(3) 0.6074(2) 0.9302(3) 0.0701(10) Uani 1.000000 . .
H24 H 0.2536(3) 0.6432(2) 0.9752(3) 0.0842(12) Uiso 1.000000 R .
C25 C 0.1875(2) 0.35522(19) 0.6657(3) 0.0606(9) Uani 1.000000 . .
C26 C 0.2244(3) 0.3308(2) 0.7677(4) 0.0854(12) Uani 1.000000 . .
H26 H 0.2684(3) 0.3604(2) 0.8105(4) 0.1025(15) Uiso 1.000000 R .
C27 C 0.1982(4) 0.2634(2) 0.8091(5) 0.1006(15) Uani 1.000000 . .
H27 H 0.2248(4) 0.2480(2) 0.8788(5) 0.1207(19) Uiso 1.000000 R .
C28 C 0.1333(4) 0.2192(3) 0.7481(6) 0.1036(18) Uani 1.000000 . .
H28 H 0.1156(4) 0.1738(3) 0.7755(6) 0.124(2) Uiso 1.000000 R .
C29 C 0.0959(4) 0.2422(3) 0.6489(6) 0.1138(19) Uani 1.000000 . .
H29 H 0.0509(4) 0.2126(3) 0.6076(6) 0.137(2) Uiso 1.000000 R .
C30 C 0.1226(3) 0.3095(2) 0.6056(4) 0.0912(13) Uani 1.000000 . .
H30 H 0.0963(3) 0.3238(2) 0.5353(4) 0.1095(16) Uiso 1.000000 R .
C31 C 0.2634(2) 0.6457(2) 0.5450(3) 0.0641(10) Uani 1.000000 . .
H31 H 0.3136(2) 0.6265(2) 0.5071(3) 0.0769(11) Uiso 1.000000 R .
C32 C 0.2782(3) 0.7091(2) 0.6067(4) 0.0756(11) Uani 1.000000 . .
H32 H 0.3387(3) 0.7322(2) 0.6099(4) 0.0907(13) Uiso 1.000000 R .
H14 H 0.3966(2) 0.45780(17) 0.5314(3) 0.0686(10) Uiso 1.000000 R .


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 1.435(3) . ?
S1 O5 1.423(2) . ?
S1 N2 1.612(3) . ?
S1 C9 1.757(4) . ?
C2 H2a 0.9300 . ?
C2 H2b 0.9300 . ?
C2 C14 1.311(5) . ?
O3 C15 1.210(4) . ?
O4 C15 1.321(4) . ?
O4 C16 1.461(4) . ?
C34 C6 1.417(4) . ?
C34 C7 1.386(4) . ?
C34 C14 1.478(4) . ?
N2 H2 0.8600 . ?
N2 C8 1.475(4) . ?
C33 C5 1.421(4) . ?
C33 C20 1.421(5) . ?
C33 C24 1.415(4) . ?
C1 H1 0.9300 . ?
C1 C35 1.364(7) . ?
C1 C18 1.349(6) . ?
C35 H35 0.9300 . ?
C35 C3 1.392(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C4 C5 1.487(5) . ?
C4 C19 1.380(5) . ?
C5 C6 1.382(4) . ?
C6 C15 1.500(4) . ?
C7 C8 1.518(4) . ?
C7 C20 1.433(4) . ?
C8 H8 0.9800 . ?
C8 C25 1.528(5) . ?
C9 C10 1.382(4) . ?
C9 C31 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(6) . ?
C12 C13 1.515(6) . ?
C12 C32 1.363(5) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14 0.9300 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.427(7) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.423(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(6) . ?
C25 C30 1.376(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.328(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.376(5) . ?
C32 H32 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 O1 119.59(16) . . ?
N2 S1 O1 105.19(15) . . ?
N2 S1 O5 107.60(15) . . ?
C9 S1 O1 107.13(17) . . ?
C9 S1 O5 108.03(15) . . ?
C9 S1 N2 108.96(16) . . ?
H2b C2 H2a 120.0 . . ?
C14 C2 H2a 120.0 . . ?
C14 C2 H2b 120.0 . . ?
C16 O4 C15 115.1(3) . . ?
C7 C34 C6 119.6(3) . . ?
C14 C34 C6 118.6(3) . . ?
C14 C34 C7 121.8(3) . . ?
H2 N2 S1 118.92(10) . . ?
C8 N2 S1 122.2(2) . . ?
C8 N2 H2 118.92(16) . . ?
C20 C33 C5 119.9(3) . . ?
C24 C33 C5 121.4(3) . . ?
C24 C33 C20 118.6(3) . . ?
C35 C1 H1 120.1(3) . . ?
C18 C1 H1 120.1(3) . . ?
C18 C1 C35 119.8(4) . . ?
H35 C35 C1 119.7(3) . . ?
C3 C35 C1 120.6(4) . . ?
C3 C35 H35 119.7(3) . . ?
H3 C3 C35 120.1(3) . . ?
C4 C3 C35 119.9(4) . . ?
C4 C3 H3 120.1(2) . . ?
C5 C4 C3 121.5(3) . . ?
C19 C4 C3 118.3(4) . . ?
C19 C4 C5 120.2(3) . . ?
C4 C5 C33 121.3(3) . . ?
C6 C5 C33 118.7(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C34 122.3(3) . . ?
C15 C6 C34 119.3(3) . . ?
C15 C6 C5 117.9(3) . . ?
C8 C7 C34 119.1(3) . . ?
C20 C7 C34 119.6(3) . . ?
C20 C7 C8 121.2(3) . . ?
C7 C8 N2 113.6(3) . . ?
H8 C8 N2 105.68(16) . . ?
H8 C8 C7 105.68(15) . . ?
C25 C8 N2 110.0(3) . . ?
C25 C8 C7 115.3(3) . . ?
C25 C8 H8 105.68(16) . . ?
C10 C9 S1 120.5(3) . . ?
C31 C9 S1 120.5(3) . . ?
C31 C9 C10 119.0(4) . . ?
H10 C10 C9 120.2(2) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2(2) . . ?
H11 C11 C10 119.3(2) . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3(2) . . ?
C13 C12 C11 120.2(4) . . ?
C32 C12 C11 118.2(4) . . ?
C32 C12 C13 121.5(4) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C34 C14 C2 125.2(4) . . ?
H14 C14 C2 117.4(2) . . ?
H14 C14 C34 117.41(19) . . ?
O4 C15 O3 124.5(3) . . ?
C6 C15 O3 122.9(3) . . ?
C6 C15 O4 112.5(3) . . ?
H16a C16 O4 110.0(2) . . ?
H16b C16 O4 110.0(2) . . ?
H16b C16 H16a 108.4 . . ?
C17 C16 O4 108.5(4) . . ?
C17 C16 H16a 110.0(4) . . ?
C17 C16 H16b 110.0(4) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18 C18 C1 119.8(3) . . ?
C19 C18 C1 120.4(5) . . ?
C19 C18 H18 119.8(3) . . ?
C18 C19 C4 121.0(4) . . ?
H19 C19 C4 119.5(2) . . ?
H19 C19 C18 119.5(3) . . ?
C7 C20 C33 119.7(3) . . ?
C21 C20 C33 117.7(3) . . ?
C21 C20 C7 122.5(3) . . ?
H21 C21 C20 119.5(2) . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.5(2) . . ?
H22 C22 C21 119.8(2) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8(2) . . ?
H23 C23 C22 119.7(2) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7(2) . . ?
C23 C24 C33 121.5(4) . . ?
H24 C24 C33 119.3(2) . . ?
H24 C24 C23 119.3(2) . . ?
C26 C25 C8 122.2(3) . . ?
C30 C25 C8 120.8(4) . . ?
C30 C25 C26 116.9(4) . . ?
H26 C26 C25 119.1(2) . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1(3) . . ?
H27 C27 C26 119.9(3) . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9(4) . . ?
H28 C28 C27 120.5(4) . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5(3) . . ?
H29 C29 C28 119.3(3) . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29 119.3(3) . . ?
C29 C30 C25 120.7(5) . . ?
H30 C30 C25 119.6(3) . . ?
H30 C30 C29 119.6(3) . . ?
H31 C31 C9 119.9(2) . . ?
C32 C31 C9 120.1(3) . . ?
C32 C31 H31 119.9(2) . . ?
C31 C32 C12 121.5(4) . . ?
H32 C32 C12 119.3(3) . . ?
H32 C32 C31 119.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N2 C8 C7 62.6(3) . . . . ?
S1 N2 C8 C25 -166.5(3) . . . . ?
S1 C9 C10 C11 178.4(3) . . . . ?
S1 C9 C31 C32 -178.8(3) . . . . ?
C2 C14 C34 C6 46.5(4) . . . . ?
C2 C14 C34 C7 -132.6(3) . . . . ?
O3 C15 O4 C16 6.6(4) . . . . ?
O3 C15 C6 C34 66.8(4) . . . . ?
O3 C15 C6 C5 -105.9(3) . . . . ?
O4 C15 C6 C34 -115.0(3) . . . . ?
O4 C15 C6 C5 72.4(3) . . . . ?
C34 C6 C5 C33 -1.9(4) . . . . ?
C34 C6 C5 C4 177.5(3) . . . . ?
C34 C7 C8 N2 -116.7(3) . . . . ?
C34 C7 C8 C25 115.0(3) . . . . ?
C34 C7 C20 C33 1.2(4) . . . . ?
C34 C7 C20 C21 -179.2(3) . . . . ?
N2 C8 C7 C20 60.3(3) . . . . ?
N2 C8 C25 C26 -147.0(3) . . . . ?
N2 C8 C25 C30 37.1(3) . . . . ?
C33 C5 C4 C3 -111.6(3) . . . . ?
C33 C5 C4 C19 71.7(4) . . . . ?
C33 C5 C6 C15 170.5(3) . . . . ?
C33 C20 C7 C8 -175.8(3) . . . . ?
C33 C20 C21 C22 3.4(4) . . . . ?
C33 C24 C23 C22 1.1(5) . . . . ?
C1 C35 C3 C4 -0.0(5) . . . . ?
C1 C18 C19 C4 0.5(5) . . . . ?
C35 C3 C4 C5 -176.4(3) . . . . ?
C35 C3 C4 C19 0.3(5) . . . . ?
C3 C4 C5 C6 69.0(4) . . . . ?
C3 C4 C19 C18 -0.6(4) . . . . ?
C4 C5 C6 C15 -10.1(4) . . . . ?
C7 C8 C25 C26 -16.9(3) . . . . ?
C7 C8 C25 C30 167.1(3) . . . . ?
C7 C20 C21 C22 -176.3(4) . . . . ?
C8 C25 C26 C27 -176.1(4) . . . . ?
C8 C25 C30 C29 177.0(4) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C9 C31 C32 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C10 C11 C12 C32 -0.9(5) . . . . ?
C11 C12 C32 C31 0.6(5) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -2.0(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C25 C30 C29 C28 -1.3(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C17 0.0100

