# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_x11y_0ma
_database_code_depnum_ccdc_archive 'CCDC 2107731'
loop_
_audit_author_name
_audit_author_address
'X-Eleven Y'
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H29 N O4 S)'
_chemical_formula_sum            'C60 H58 N2 O8 S2'
_chemical_formula_weight         999.20
_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                   13.4521(16)
_cell_length_b                   14.1057(17)
_cell_length_c                   14.1605(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                92.405(4)
_cell_volume                     2684.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.57
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.7418.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2392
_diffrn_reflns_av_unetI/netI     0.2818
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      299.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3192
_reflns_number_total             12259
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3417
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.2424
_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 Secondary CH2 refined with riding coordinates:
 C019(H01Y,H), C01H(H01B,H01D), C01K(H0AA,HA), C01R(H4AA,HD), C01S(H01L,H01M),
 C01U(H01N,H01Q), C01V(H01R,H01S), C01W(H6AA,HE), C01X(H7AA,HF), C01Y(H01T,H01U)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00T(H00T), C00V(H00V), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01C(H01C), C01D(H01Z), C01E(H01E), C01F(H01F),
 C01G(H01G), C01I(H01), C01J(H01J), C01L(H1AA), C01O(H01O), C01P(H01P),
 C01Q(H3AA), C01T(H5AA)
2.c Idealised Me refined as rotating group:
 C01M(H2AA,HB,HC), C01N(H01H,H01I,H01K), C01Z(H01V,H01W,H01X), C020(H02A,H02B,
 H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S001 S 0.92510(18) 0.62869(13) 0.06795(12) 0.0910(6) Uani 1 1 d . . . . .
S002 S 0.57507(18) 0.87141(13) 0.56806(12) 0.0921(6) Uani 1 1 d . . . . .
O003 O 0.6111(3) 0.5996(3) 1.0694(2) 0.0735(12) Uani 1 1 d . . . . .
O004 O 0.8885(3) 0.9001(3) 0.5693(3) 0.0757(12) Uani 1 1 d . . . . .
O005 O 0.6452(3) 0.4454(3) 1.0696(3) 0.0948(15) Uani 1 1 d . . . . .
O006 O 0.8559(3) 1.0547(3) 0.5687(3) 0.0936(15) Uani 1 1 d . . . . .
N007 N 0.8457(4) 0.5520(3) 0.5155(3) 0.0675(13) Uani 1 1 d . . . . .
N008 N 0.6541(4) 0.9481(3) 1.0153(3) 0.0709(14) Uani 1 1 d . . . . .
C009 C 0.5874(5) 0.6776(3) 0.8220(4) 0.0555(15) Uani 1 1 d . . . . .
C00A C 0.9122(5) 0.8223(3) 0.3219(4) 0.0563(15) Uani 1 1 d . . . . .
O00B O 0.4730(4) 0.8811(3) 0.5433(3) 0.1213(18) Uani 1 1 d . . . . .
O00C O 1.0280(4) 0.6191(3) 0.0430(3) 0.131(2) Uani 1 1 d . . . . .
O00D O 0.6457(5) 0.8416(3) 0.4985(3) 0.136(2) Uani 1 1 d . . . . .
C00E C 0.8644(5) 1.0439(4) 0.3501(5) 0.0687(17) Uani 1 1 d . . . . .
O00F O 0.8555(5) 0.6588(3) -0.0014(3) 0.137(2) Uani 1 1 d . . . . .
C00G C 0.5793(6) 0.7941(4) 0.6649(4) 0.0662(17) Uani 1 1 d . . . . .
C00H C 0.8815(4) 0.9702(4) 0.4207(4) 0.0630(16) Uani 1 1 d . . . . .
C00I C 0.5973(4) 0.6215(4) 0.9094(4) 0.0613(16) Uani 1 1 d . . . . .
C00J C 0.9059(4) 0.8322(4) 0.5000(4) 0.0626(16) Uani 1 1 d . . . . .
C00K C 0.8754(4) 0.5905(4) 0.6036(4) 0.0670(17) Uani 1 1 d . . . . .
C00L C 0.9216(5) 0.7074(4) 0.1646(4) 0.0630(16) Uani 1 1 d . . . . .
C00M C 0.9027(4) 0.8784(4) 0.4088(4) 0.0618(16) Uani 1 1 d . . . . .
C00N C 0.5000(5) 0.7189(4) 0.7984(4) 0.082(2) Uani 1 1 d . . . . .
H00N H 0.443863 0.708054 0.835789 0.098 Uiso 1 1 calc R . . . .
C00O C 0.9114(5) 1.0427(4) 0.2630(5) 0.0775(19) Uani 1 1 d . . . . .
H00O H 0.956447 0.995914 0.250975 0.093 Uiso 1 1 calc R . . . .
C00P C 0.5934(4) 0.8125(4) 1.1068(4) 0.0647(17) Uani 1 1 d . . . . .
C00Q C 0.5946(4) 0.6673(4) 0.9997(4) 0.0644(16) Uani 1 1 d . . . . .
C00R C 0.8723(5) 0.9851(5) 0.5237(5) 0.0723(18) Uani 1 1 d . . . . .
C00S C 0.6276(4) 0.5126(5) 1.0227(5) 0.0729(18) Uani 1 1 d . . . . .
C00T C 0.6691(5) 0.6946(4) 0.7663(4) 0.0787(19) Uani 1 1 d . . . . .
H00T H 0.728400 0.666538 0.781159 0.094 Uiso 1 1 calc R . . . .
C00U C 0.6191(4) 0.5293(4) 0.9208(4) 0.0660(17) Uani 1 1 d . . . . .
C00V C 0.9129(4) 0.7400(4) 0.5181(4) 0.0685(17) Uani 1 1 d . . . . .
H00V H 0.923181 0.702834 0.465006 0.082 Uiso 1 1 calc R . . . .
C00W C 0.9074(4) 0.6871(4) 0.6070(4) 0.0665(17) Uani 1 1 d . . . . .
C00X C 0.6347(5) 0.4561(4) 0.8496(5) 0.0681(17) Uani 1 1 d . . . . .
C00Y C 0.6245(4) 0.9089(4) 1.1044(4) 0.0677(17) Uani 1 1 d . . . . .
C00Z C 0.5872(4) 0.7599(4) 1.0176(4) 0.0683(17) Uani 1 1 d . . . . .
H00Z H 0.576246 0.797046 0.964592 0.082 Uiso 1 1 calc R . . . .
C010 C 0.4949(5) 0.7770(4) 0.7190(5) 0.088(2) Uani 1 1 d . . . . .
H010 H 0.435296 0.803846 0.702624 0.106 Uiso 1 1 calc R . . . .
C011 C 0.8305(5) 0.8047(4) 0.2661(4) 0.081(2) Uani 1 1 d . . . . .
H011 H 0.770956 0.832154 0.281516 0.098 Uiso 1 1 calc R . . . .
C012 C 0.7014(5) 0.3841(5) 0.8652(5) 0.084(2) Uani 1 1 d . . . . .
H012 H 0.735284 0.380914 0.922281 0.101 Uiso 1 1 calc R . . . .
C013 C 0.5880(5) 0.4589(4) 0.7631(5) 0.0786(19) Uani 1 1 d . . . . .
H013 H 0.543746 0.506314 0.750732 0.094 Uiso 1 1 calc R . . . .
C014 C 0.6648(5) 0.7534(4) 0.6877(4) 0.082(2) Uani 1 1 d . . . . .
H014 H 0.721177 0.764579 0.650776 0.099 Uiso 1 1 calc R . . . .
C015 C 0.8279(6) 1.1803(5) 0.2098(6) 0.092(2) Uani 1 1 d . . . . .
C016 C 0.8934(5) 1.1091(5) 0.1931(5) 0.087(2) Uani 1 1 d . . . . .
H016 H 0.925390 1.105685 0.135053 0.105 Uiso 1 1 calc R . . . .
C017 C 0.6063(5) 0.3914(5) 0.6940(5) 0.089(2) Uani 1 1 d . . . . .
H017 H 0.574018 0.394686 0.636071 0.107 Uiso 1 1 calc R . . . .
C018 C 0.8344(5) 0.7468(4) 0.1873(4) 0.085(2) Uani 1 1 d . . . . .
H018 H 0.778058 0.735114 0.150349 0.102 Uiso 1 1 calc R . . . .
C019 C 0.7521(5) 0.9199(4) 0.9843(4) 0.0825(19) Uani 1 1 d . . . . .
H01Y H 0.756937 0.852000 0.992833 0.099 Uiso 1 1 calc R . . . .
H H 0.802823 0.951522 1.023045 0.099 Uiso 1 1 calc R . . . .
C01A C 0.7993(5) 1.1161(4) 0.3659(5) 0.084(2) Uani 1 1 d . . . . .
H01A H 0.766771 1.119854 0.423671 0.101 Uiso 1 1 calc R . . . .
C01B C 0.6713(6) 0.3197(5) 0.7094(6) 0.091(2) Uani 1 1 d . . . . .
C01C C 0.9039(5) 0.5794(6) 0.7698(5) 0.087(2) Uani 1 1 d . . . . .
H01C H 0.903068 0.542868 0.824450 0.105 Uiso 1 1 calc R . . . .
C01D C 0.6244(4) 0.9618(5) 1.1869(5) 0.0786(19) Uani 1 1 d . . . . .
H01Z H 0.644053 1.025752 1.185621 0.094 Uiso 1 1 calc R . . . .
C01E C 0.9357(4) 0.7269(5) 0.6927(5) 0.0792(19) Uani 1 1 d . . . . .
H01E H 0.956506 0.790600 0.694555 0.095 Uiso 1 1 calc R . . . .
C01F C 0.9996(5) 0.7819(4) 0.2989(5) 0.086(2) Uani 1 1 d . . . . .
H01F H 1.055690 0.793593 0.336104 0.104 Uiso 1 1 calc R . . . .
C01G C 1.0051(5) 0.7232(5) 0.2197(5) 0.091(2) Uani 1 1 d . . . . .
H01G H 1.064306 0.695146 0.204457 0.109 Uiso 1 1 calc R . . . .
C01H C 0.7470(5) 0.5803(4) 0.4851(4) 0.085(2) Uani 1 1 d . . . . .
H01B H 0.741789 0.648092 0.493975 0.102 Uiso 1 1 calc R . . . .
H01D H 0.696347 0.548061 0.523462 0.102 Uiso 1 1 calc R . . . .
C01I C 0.7166(6) 0.3177(5) 0.7955(7) 0.097(2) Uani 1 1 d . . . . .
H01 H 0.759683 0.269376 0.807907 0.117 Uiso 1 1 calc R . . . .
C01J C 0.8758(5) 0.5380(4) 0.6867(5) 0.0778(19) Uani 1 1 d . . . . .
H01J H 0.856711 0.473921 0.685519 0.093 Uiso 1 1 calc R . . . .
C01K C 0.6444(5) 1.0501(4) 1.0037(5) 0.090(2) Uani 1 1 d . . . . .
H0AA H 0.694286 1.084028 1.041598 0.109 Uiso 1 1 calc R . . . .
HA H 0.579325 1.067663 1.025602 0.109 Uiso 1 1 calc R . . . .
C01L C 0.5635(5) 0.7727(5) 1.1933(5) 0.083(2) Uani 1 1 d . . . . .
H1AA H 0.541382 0.709352 1.195691 0.100 Uiso 1 1 calc R . . . .
C01M C 0.6204(5) 0.9795(4) 0.6150(4) 0.096(2) Uani 1 1 d . . . . .
H2AA H 0.619737 1.027565 0.566954 0.144 Uiso 1 1 calc GR . . . .
HB H 0.687247 0.973032 0.636954 0.144 Uiso 1 1 calc GR . . . .
HC H 0.578995 0.997350 0.666704 0.144 Uiso 1 1 calc GR . . . .
C01N C 0.8789(5) 0.5204(4) 0.1153(4) 0.087(2) Uani 1 1 d . . . . .
H01H H 0.881760 0.471750 0.068120 0.130 Uiso 1 1 calc GR . . . .
H01I H 0.811234 0.526670 0.134955 0.130 Uiso 1 1 calc GR . . . .
H01K H 0.918615 0.503781 0.168649 0.130 Uiso 1 1 calc GR . . . .
C01O C 0.7824(6) 1.1822(5) 0.2968(7) 0.100(2) Uani 1 1 d . . . . .
H01O H 0.738652 1.229978 0.309433 0.120 Uiso 1 1 calc R . . . .
C01P C 0.9339(5) 0.6753(6) 0.7755(5) 0.091(2) Uani 1 1 d . . . . .
H01P H 0.952039 0.703220 0.832820 0.110 Uiso 1 1 calc R . . . .
C01Q C 0.5952(5) 0.9193(6) 1.2715(5) 0.088(2) Uani 1 1 d . . . . .
H3AA H 0.595346 0.955120 1.326664 0.106 Uiso 1 1 calc R . . . .
C01R C 0.7708(6) 0.9450(5) 0.8804(5) 0.104(2) Uani 1 1 d . . . . .
H4AA H 0.837856 0.929274 0.862893 0.125 Uiso 1 1 calc R . . . .
HD H 0.724529 0.908595 0.840700 0.125 Uiso 1 1 calc R . . . .
C01S C 0.8558(5) 0.4502(4) 0.5032(5) 0.087(2) Uani 1 1 d . . . . .
H01L H 0.806158 0.415913 0.541173 0.105 Uiso 1 1 calc R . . . .
H01M H 0.920979 0.432783 0.524706 0.105 Uiso 1 1 calc R . . . .
C01T C 0.5663(5) 0.8256(7) 1.2743(5) 0.095(2) Uani 1 1 d . . . . .
H5AA H 0.548365 0.797477 1.331581 0.113 Uiso 1 1 calc R . . . .
C01U C 0.7419(7) 0.4496(5) 0.3644(5) 0.114(3) Uani 1 1 d . . . . .
H01N H 0.689779 0.413170 0.397149 0.137 Uiso 1 1 calc R . . . .
H01Q H 0.736532 0.435712 0.297465 0.137 Uiso 1 1 calc R . . . .
C01V C 0.7299(6) 0.5554(5) 0.3812(5) 0.106(2) Uani 1 1 d . . . . .
H01R H 0.663406 0.572188 0.362815 0.127 Uiso 1 1 calc R . . . .
H01S H 0.777167 0.591683 0.342417 0.127 Uiso 1 1 calc R . . . .
C01W C 0.7574(7) 1.0502(5) 0.8656(5) 0.117(3) Uani 1 1 d . . . . .
H6AA H 0.809523 1.086320 0.898787 0.140 Uiso 1 1 calc R . . . .
HE H 0.762966 1.065053 0.798920 0.140 Uiso 1 1 calc R . . . .
C01X C 0.6570(7) 1.0779(5) 0.9017(6) 0.117(3) Uani 1 1 d . . . . .
H7AA H 0.651189 1.145913 0.895258 0.141 Uiso 1 1 calc R . . . .
HF H 0.604922 1.046677 0.864242 0.141 Uiso 1 1 calc R . . . .
C01Y C 0.8426(7) 0.4227(5) 0.4006(6) 0.113(3) Uani 1 1 d . . . . .
H01T H 0.894417 0.454339 0.363106 0.135 Uiso 1 1 calc R . . . .
H01U H 0.848992 0.354747 0.393873 0.135 Uiso 1 1 calc R . . . .
C01Z C 0.8092(6) 1.2546(4) 0.1355(5) 0.125(3) Uani 1 1 d . . . . .
H01V H 0.851094 1.244615 0.081862 0.187 Uiso 1 1 calc GR . . . .
H01W H 0.823932 1.316556 0.161232 0.187 Uiso 1 1 calc GR . . . .
H01X H 0.740718 1.249680 0.116385 0.187 Uiso 1 1 calc GR . . . .
C020 C 0.6906(6) 0.2447(4) 0.6356(5) 0.130(3) Uani 1 1 d . . . . .
H02A H 0.647424 0.252861 0.582515 0.195 Uiso 1 1 calc GR . . . .
H02B H 0.678020 0.182792 0.662323 0.195 Uiso 1 1 calc GR . . . .
H02C H 0.758653 0.250935 0.615233 0.195 Uiso 1 1 calc GR . . . .


_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
S001 O00C 1.441(5) . ?
S001 O00F 1.433(5) . ?
S001 C00L 1.763(6) . ?
S001 C01N 1.757(6) . ?
S002 O00B 1.430(5) . ?
S002 O00D 1.442(5) . ?
S002 C00G 1.754(5) . ?
S002 C01M 1.749(6) . ?
O003 C00Q 1.397(6) . ?
O003 C00S 1.419(6) . ?
O004 C00J 1.397(6) . ?
O004 C00R 1.387(6) . ?
O005 C00S 1.189(6) . ?
O006 C00R 1.199(6) . ?
N007 C00K 1.413(7) . ?
N007 C01H 1.466(7) . ?
N007 C01S 1.459(6) . ?
N008 C00Y 1.426(7) . ?
N008 C019 1.460(7) . ?
N008 C01K 1.461(6) . ?
C009 C00I 1.478(7) . ?
C009 C00N 1.375(7) . ?
C009 C00T 1.365(7) . ?
C00A C00M 1.472(7) . ?
C00A C011 1.367(8) . ?
C00A C01F 1.367(7) . ?
C00E C00H 1.468(7) . ?
C00E C00O 1.386(7) . ?
C00E C01A 1.389(7) . ?
C00G C010 1.383(8) . ?
C00G C014 1.346(7) . ?
C00H C00M 1.348(7) . ?
C00H C00R 1.479(7) . ?
C00I C00Q 1.434(7) . ?
C00I C00U 1.354(7) . ?
C00J C00M 1.447(7) . ?
C00J C00V 1.333(7) . ?
C00K C00W 1.413(7) . ?
C00K C01J 1.390(7) . ?
C00L C018 1.357(7) . ?
C00L C01G 1.379(8) . ?
C00N C010 1.394(7) . ?
C00O C016 1.392(7) . ?
C00P C00Y 1.407(7) . ?
C00P C00Z 1.466(7) . ?
C00P C01L 1.399(7) . ?
C00Q C00Z 1.339(7) . ?
C00S C00U 1.467(7) . ?
C00T C014 1.390(7) . ?
C00U C00X 1.465(8) . ?
C00V C00W 1.463(7) . ?
C00W C01E 1.384(7) . ?
C00X C012 1.400(7) . ?
C00X C013 1.378(7) . ?
C00Y C01D 1.386(7) . ?
C011 C018 1.386(7) . ?
C012 C01I 1.381(8) . ?
C013 C017 1.396(8) . ?
C015 C016 1.383(8) . ?
C015 C01O 1.377(9) . ?
C015 C01Z 1.513(8) . ?
C017 C01B 1.382(8) . ?
C019 C01R 1.532(7) . ?
C01A C01O 1.377(8) . ?
C01B C01I 1.363(9) . ?
C01B C020 1.518(8) . ?
C01C C01J 1.359(8) . ?
C01C C01P 1.397(8) . ?
C01D C01Q 1.389(8) . ?
C01E C01P 1.380(7) . ?
C01F C01G 1.397(7) . ?
C01H C01V 1.528(7) . ?
C01K C01X 1.504(8) . ?
C01L C01T 1.369(8) . ?
C01Q C01T 1.363(8) . ?
C01R C01W 1.516(8) . ?
C01S C01Y 1.513(8) . ?
C01U C01V 1.526(8) . ?
C01U C01Y 1.512(9) . ?
C01W C01X 1.511(9) . ?

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
O00C S001 C00L 107.5(3) . . ?
O00C S001 C01N 108.6(3) . . ?
O00F S001 O00C 120.1(3) . . ?
O00F S001 C00L 108.1(3) . . ?
O00F S001 C01N 107.9(3) . . ?
C01N S001 C00L 103.5(3) . . ?
O00B S002 O00D 120.5(3) . . ?
O00B S002 C00G 107.9(3) . . ?
O00B S002 C01M 108.1(3) . . ?
O00D S002 C00G 108.3(3) . . ?
O00D S002 C01M 107.7(3) . . ?
C01M S002 C00G 103.0(3) . . ?
C00Q O003 C00S 107.3(5) . . ?
C00R O004 C00J 107.6(5) . . ?
C00K N007 C01H 113.5(4) . . ?
C00K N007 C01S 116.6(5) . . ?
C01S N007 C01H 110.8(5) . . ?
C00Y N008 C019 113.7(4) . . ?
C00Y N008 C01K 116.5(5) . . ?
C019 N008 C01K 110.7(5) . . ?
C00N C009 C00I 121.9(5) . . ?
C00T C009 C00I 119.2(6) . . ?
C00T C009 C00N 118.7(5) . . ?
C011 C00A C00M 119.5(6) . . ?
C01F C00A C00M 121.3(6) . . ?
C01F C00A C011 119.0(6) . . ?
C00O C00E C00H 120.8(5) . . ?
C00O C00E C01A 117.1(6) . . ?
C01A C00E C00H 122.1(6) . . ?
C010 C00G S002 119.6(5) . . ?
C014 C00G S002 120.2(5) . . ?
C014 C00G C010 120.1(5) . . ?
C00E C00H C00R 123.7(5) . . ?
C00M C00H C00E 129.9(6) . . ?
C00M C00H C00R 106.4(5) . . ?
C00Q C00I C009 120.1(5) . . ?
C00U C00I C009 129.9(5) . . ?
C00U C00I C00Q 109.7(5) . . ?
O004 C00J C00M 108.0(5) . . ?
C00V C00J O004 123.7(5) . . ?
C00V C00J C00M 128.0(5) . . ?
N007 C00K C00W 118.0(5) . . ?
C01J C00K N007 123.4(6) . . ?
C01J C00K C00W 118.5(6) . . ?
C018 C00L S001 119.2(5) . . ?
C018 C00L C01G 120.7(6) . . ?
C01G C00L S001 119.9(5) . . ?
C00H C00M C00A 130.4(5) . . ?
C00H C00M C00J 109.4(5) . . ?
C00J C00M C00A 120.0(5) . . ?
C009 C00N C010 120.6(6) . . ?
C00E C00O C016 122.1(6) . . ?
C00Y C00P C00Z 118.4(5) . . ?
C01L C00P C00Y 118.6(6) . . ?
C01L C00P C00Z 122.8(6) . . ?
O003 C00Q C00I 108.3(5) . . ?
C00Z C00Q O003 123.6(6) . . ?
C00Z C00Q C00I 127.8(5) . . ?
O004 C00R C00H 108.6(5) . . ?
O006 C00R O004 120.1(6) . . ?
O006 C00R C00H 131.3(6) . . ?
O003 C00S C00U 107.7(5) . . ?
O005 C00S O003 118.2(6) . . ?
O005 C00S C00U 134.1(6) . . ?
C009 C00T C014 120.9(6) . . ?
C00I C00U C00S 107.0(5) . . ?
C00I C00U C00X 129.7(5) . . ?
C00X C00U C00S 123.3(5) . . ?
C00J C00V C00W 131.2(5) . . ?
C00K C00W C00V 118.0(6) . . ?
C01E C00W C00K 119.2(6) . . ?
C01E C00W C00V 122.7(6) . . ?
C012 C00X C00U 121.2(6) . . ?
C013 C00X C00U 120.8(6) . . ?
C013 C00X C012 117.9(6) . . ?
C00P C00Y N008 117.6(5) . . ?
C01D C00Y N008 122.9(6) . . ?
C01D C00Y C00P 119.5(6) . . ?
C00Q C00Z C00P 130.7(5) . . ?
C00G C010 C00N 119.2(6) . . ?
C00A C011 C018 121.5(6) . . ?
C01I C012 C00X 119.8(7) . . ?
C00X C013 C017 120.6(6) . . ?
C00G C014 C00T 120.3(6) . . ?
C016 C015 C01Z 120.9(8) . . ?
C01O C015 C016 117.7(7) . . ?
C01O C015 C01Z 121.4(8) . . ?
C015 C016 C00O 120.1(7) . . ?
C01B C017 C013 121.6(7) . . ?
C00L C018 C011 119.2(6) . . ?
N008 C019 C01R 111.6(5) . . ?
C01O C01A C00E 120.6(7) . . ?
C017 C01B C020 122.2(8) . . ?
C01I C01B C017 117.0(7) . . ?
C01I C01B C020 120.8(8) . . ?
C01J C01C C01P 122.0(6) . . ?
C00Y C01D C01Q 120.1(6) . . ?
C01P C01E C00W 122.2(7) . . ?
C00A C01F C01G 120.4(6) . . ?
C00L C01G C01F 119.2(6) . . ?
N007 C01H C01V 110.5(5) . . ?
C01B C01I C012 123.1(7) . . ?
C01C C01J C00K 120.7(6) . . ?
N008 C01K C01X 110.6(5) . . ?
C01T C01L C00P 120.9(6) . . ?
C01A C01O C015 122.4(7) . . ?
C01E C01P C01C 117.3(6) . . ?
C01T C01Q C01D 120.5(7) . . ?
C01W C01R C019 109.5(6) . . ?
N007 C01S C01Y 110.6(5) . . ?
C01Q C01T C01L 120.3(7) . . ?
C01Y C01U C01V 109.0(6) . . ?
C01U C01V C01H 110.7(6) . . ?
C01X C01W C01R 110.5(6) . . ?
C01K C01X C01W 110.5(6) . . ?
C01U C01Y C01S 110.9(6) . . ?

_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_X11R_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2107730'
loop_
_audit_author_name
_audit_author_address
'X-eleven R'
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 N O4 S'
_chemical_formula_sum            'C30 H29 N O4 S'
_chemical_formula_weight         499.60

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9460(6)
_cell_length_b                   12.0390(7)
_cell_length_c                   13.2743(8)
_cell_angle_alpha                104.081(3)
_cell_angle_beta                 103.545(3)
_cell_angle_gamma                113.710(3)
_cell_volume                     1309.20(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41761
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5999
_reflns_number_gt                3717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5999
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          1.002
_refine_ls_shift/su_mean         0.025

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 0.78377(8) 1.03797(6) 0.98245(6) 0.0623(2) Uani 1 1 d . . . . .
O1 O 0.1851(2) 0.30744(15) 0.48910(14) 0.0628(5) Uani 1 1 d . . . . .
O2 O 0.0384(2) 0.30962(18) 0.33368(16) 0.0862(7) Uani 1 1 d . . . . .
O3 O 0.7007(3) 1.1097(2) 0.9971(2) 0.1077(9) Uani 1 1 d . . . . .
O4 O 0.9279(2) 1.09651(17) 0.96376(16) 0.0733(5) Uani 1 1 d . . . . .
N1 N 0.5751(2) 0.37054(18) 0.85752(16) 0.0539(5) Uani 1 1 d . . . . .
C1 C 0.8587(4) 0.5857(3) 1.0370(2) 0.0864(10) Uani 1 1 d . . . . .
H1 H 0.931979 0.551720 1.049077 0.104 Uiso 1 1 calc R U . . .
H15 H 0.911594 0.675861 1.089309 0.104 Uiso 1 1 calc R U . . .
C2 C 0.8124(4) 0.5809(3) 0.9176(3) 0.0960(11) Uani 1 1 d . . . . .
H17 H 0.751835 0.626481 0.908727 0.115 Uiso 1 1 calc R U . . .
H16 H 0.907113 0.625117 0.902997 0.115 Uiso 1 1 calc R U . . .
C3 C 0.7144(3) 0.4401(3) 0.8342(2) 0.0737(8) Uani 1 1 d . . . . .
H10 H 0.682070 0.438835 0.758904 0.088 Uiso 1 1 calc R U . . .
H18 H 0.777881 0.396601 0.838671 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4570(3) 0.2485(2) 0.7703(2) 0.0511(6) Uani 1 1 d . . . . .
C5 C 0.3497(3) 0.2483(2) 0.6790(2) 0.0506(6) Uani 1 1 d . . . . .
C6 C 0.3673(3) 0.3725(2) 0.6752(2) 0.0515(6) Uani 1 1 d . . . . .
H21 H 0.437887 0.444703 0.741064 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2993(3) 0.4009(2) 0.59289(19) 0.0519(6) Uani 1 1 d . . . . .
C8 C 0.3275(3) 0.5281(2) 0.59239(19) 0.0486(5) Uani 1 1 d . . . . .
C9 C 0.4409(2) 0.6525(2) 0.68991(18) 0.0459(5) Uani 1 1 d . . . . .
C10 C 0.3864(3) 0.7230(2) 0.7492(2) 0.0591(6) Uani 1 1 d . . . . .
H5 H 0.278023 0.692289 0.728572 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4911(3) 0.8394(2) 0.8394(2) 0.0635(7) Uani 1 1 d . . . . .
H29 H 0.453252 0.886275 0.879651 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6512(3) 0.8859(2) 0.86947(19) 0.0498(6) Uani 1 1 d . . . . .
C13 C 0.8245(4) 0.9975(3) 1.0982(2) 0.0840(9) Uani 1 1 d . . . . .
H3 H 0.894164 1.076149 1.163630 0.126 Uiso 1 1 calc R U . . .
H2 H 0.874202 0.944175 1.087404 0.126 Uiso 1 1 calc R U . . .
H4 H 0.727596 0.949782 1.107697 0.126 Uiso 1 1 calc R U . . .
C14 C 0.6018(3) 0.6982(2) 0.7227(2) 0.0675(8) Uani 1 1 d . . . . .
H6 H 0.639724 0.649567 0.684533 0.081 Uiso 1 1 calc R U . . .
C15 C 0.7073(3) 0.8158(2) 0.8119(2) 0.0649(7) Uani 1 1 d . . . . .
H7 H 0.815785 0.846939 0.832694 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2337(3) 0.5132(2) 0.49221(19) 0.0522(6) Uani 1 1 d . . . . .
C17 C 0.1385(3) 0.3709(2) 0.4261(2) 0.0606(7) Uani 1 1 d . . . . .
C18 C 0.2303(3) 0.1266(2) 0.5950(2) 0.0631(7) Uani 1 1 d . . . . .
H20 H 0.159035 0.124919 0.534269 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2169(3) 0.0107(2) 0.6009(2) 0.0667(7) Uani 1 1 d . . . . .
H8 H 0.135659 -0.068667 0.545535 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3233(3) 0.0121(3) 0.6885(2) 0.0687(7) Uani 1 1 d . . . . .
H19 H 0.315117 -0.066650 0.691565 0.082 Uiso 1 1 calc R U . . .
C21 C 0.4432(3) 0.1295(3) 0.7726(2) 0.0622(7) Uani 1 1 d . . . . .
H9 H 0.515240 0.128796 0.831222 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7157(4) 0.5063(3) 1.0578(2) 0.0783(9) Uani 1 1 d . . . . .
H12 H 0.649794 0.547767 1.056410 0.094 Uiso 1 1 calc R U . . .
H11 H 0.748314 0.503246 1.131456 0.094 Uiso 1 1 calc R U . . .
C23 C 0.6208(4) 0.3677(3) 0.9699(2) 0.0768(8) Uani 1 1 d . . . . .
H13 H 0.683703 0.323775 0.975076 0.092 Uiso 1 1 calc R U . . .
H14 H 0.526560 0.318936 0.983258 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2263(3) 0.6118(2) 0.44849(19) 0.0505(6) Uani 1 1 d . . . . .
C25 C 0.3647(3) 0.7237(2) 0.4675(2) 0.0578(6) Uani 1 1 d . . . . .
H22 H 0.462272 0.736586 0.510036 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3586(3) 0.8147(3) 0.4243(2) 0.0644(7) Uani 1 1 d . . . . .
H28 H 0.452709 0.886979 0.436553 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2166(3) 0.8023(3) 0.3630(2) 0.0647(7) Uani 1 1 d . . . . .
C28 C 0.2118(4) 0.9024(3) 0.3156(3) 0.0954(11) Uani 1 1 d . . . . .
H23 H 0.228420 0.884714 0.246360 0.143 Uiso 1 1 calc R U . . .
H24 H 0.293514 0.988333 0.367817 0.143 Uiso 1 1 calc R U . . .
H25 H 0.110494 0.898339 0.302307 0.143 Uiso 1 1 calc R U . . .
C29 C 0.0782(3) 0.6928(3) 0.3454(2) 0.0685(7) Uani 1 1 d . . . . .
H27 H -0.018979 0.682973 0.305866 0.082 Uiso 1 1 calc R U . . .
C30 C 0.0821(3) 0.5982(3) 0.3854(2) 0.0634(7) Uani 1 1 d . . . . .
H26 H -0.012176 0.524428 0.370378 0.076 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 O3 1.426(2) . ?
S1 O4 1.432(2) . ?
S1 C13 1.730(3) . ?
S1 C12 1.771(2) . ?
O1 C17 1.383(3) . ?
O1 C7 1.392(3) . ?
O2 C17 1.199(3) . ?
N1 C4 1.423(3) . ?
N1 C3 1.452(3) . ?
N1 C23 1.466(3) . ?
C1 C22 1.494(4) . ?
C1 C2 1.523(5) . ?
C1 H1 0.9700 . ?
C1 H15 0.9700 . ?
C2 C3 1.517(4) . ?
C2 H17 0.9700 . ?
C2 H16 0.9700 . ?
C3 H10 0.9700 . ?
C3 H18 0.9700 . ?
C4 C21 1.393(3) . ?
C4 C5 1.413(3) . ?
C5 C18 1.409(3) . ?
C5 C6 1.450(3) . ?
C6 C7 1.338(3) . ?
C6 H21 0.9300 . ?
C7 C8 1.443(3) . ?
C8 C16 1.356(3) . ?
C8 C9 1.485(3) . ?
C9 C10 1.371(3) . ?
C9 C14 1.380(3) . ?
C10 C11 1.381(3) . ?
C10 H5 0.9300 . ?
C11 C12 1.372(3) . ?
C11 H29 0.9300 . ?
C12 C15 1.369(3) . ?
C13 H3 0.9600 . ?
C13 H2 0.9600 . ?
C13 H4 0.9600 . ?
C14 C15 1.384(3) . ?
C14 H6 0.9300 . ?
C15 H7 0.9300 . ?
C16 C24 1.462(3) . ?
C16 C17 1.475(3) . ?
C18 C19 1.371(4) . ?
C18 H20 0.9300 . ?
C19 C20 1.368(4) . ?
C19 H8 0.9300 . ?
C20 C21 1.386(4) . ?
C20 H19 0.9300 . ?
C21 H9 0.9300 . ?
C22 C23 1.519(4) . ?
C22 H12 0.9700 . ?
C22 H11 0.9700 . ?
C23 H13 0.9700 . ?
C23 H14 0.9700 . ?
C24 C25 1.398(3) . ?
C24 C30 1.403(3) . ?
C25 C26 1.369(3) . ?
C25 H22 0.9300 . ?
C26 C27 1.383(4) . ?
C26 H28 0.9300 . ?
C27 C29 1.388(4) . ?
C27 C28 1.501(4) . ?
C28 H23 0.9600 . ?
C28 H24 0.9600 . ?
C28 H25 0.9600 . ?
C29 C30 1.377(4) . ?
C29 H27 0.9300 . ?
C30 H26 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
O3 S1 O4 118.73(15) . . ?
O3 S1 C13 108.44(18) . . ?
O4 S1 C13 107.94(14) . . ?
O3 S1 C12 107.54(12) . . ?
O4 S1 C12 108.53(11) . . ?
C13 S1 C12 104.81(13) . . ?
C17 O1 C7 108.57(18) . . ?
C4 N1 C3 114.89(19) . . ?
C4 N1 C23 115.6(2) . . ?
C3 N1 C23 110.7(2) . . ?
C22 C1 C2 110.6(2) . . ?
C22 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C22 C1 H15 109.5 . . ?
C2 C1 H15 109.5 . . ?
H1 C1 H15 108.1 . . ?
C3 C2 C1 110.6(3) . . ?
C3 C2 H17 109.5 . . ?
C1 C2 H17 109.5 . . ?
C3 C2 H16 109.5 . . ?
C1 C2 H16 109.5 . . ?
H17 C2 H16 108.1 . . ?
N1 C3 C2 110.4(2) . . ?
N1 C3 H10 109.6 . . ?
C2 C3 H10 109.6 . . ?
N1 C3 H18 109.6 . . ?
C2 C3 H18 109.6 . . ?
H10 C3 H18 108.1 . . ?
C21 C4 C5 119.0(2) . . ?
C21 C4 N1 122.0(2) . . ?
C5 C4 N1 118.9(2) . . ?
C18 C5 C4 118.4(2) . . ?
C18 C5 C6 122.7(2) . . ?
C4 C5 C6 118.9(2) . . ?
C7 C6 C5 130.9(2) . . ?
C7 C6 H21 114.5 . . ?
C5 C6 H21 114.5 . . ?
C6 C7 O1 124.1(2) . . ?
C6 C7 C8 128.3(2) . . ?
O1 C7 C8 107.6(2) . . ?
C16 C8 C7 109.3(2) . . ?
C16 C8 C9 127.4(2) . . ?
C7 C8 C9 123.2(2) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 C8 120.2(2) . . ?
C14 C9 C8 120.7(2) . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H5 119.8 . . ?
C11 C10 H5 119.7 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H29 120.0 . . ?
C10 C11 H29 120.0 . . ?
C15 C12 C11 120.2(2) . . ?
C15 C12 S1 120.48(18) . . ?
C11 C12 S1 119.32(19) . . ?
S1 C13 H3 109.5 . . ?
S1 C13 H2 109.5 . . ?
H3 C13 H2 109.5 . . ?
S1 C13 H4 109.5 . . ?
H3 C13 H4 109.5 . . ?
H2 C13 H4 109.5 . . ?
C9 C14 C15 120.6(2) . . ?
C9 C14 H6 119.7 . . ?
C15 C14 H6 119.7 . . ?
C12 C15 C14 119.6(2) . . ?
C12 C15 H7 120.2 . . ?
C14 C15 H7 120.2 . . ?
C8 C16 C24 130.1(2) . . ?
C8 C16 C17 106.5(2) . . ?
C24 C16 C17 123.4(2) . . ?
O2 C17 O1 120.5(2) . . ?
O2 C17 C16 131.4(3) . . ?
O1 C17 C16 108.0(2) . . ?
C19 C18 C5 121.4(2) . . ?
C19 C18 H20 119.3 . . ?
C5 C18 H20 119.3 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H8 120.1 . . ?
C18 C19 H8 120.1 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H19 119.6 . . ?
C21 C20 H19 119.6 . . ?
C20 C21 C4 120.7(3) . . ?
C20 C21 H9 119.7 . . ?
C4 C21 H9 119.7 . . ?
C1 C22 C23 110.9(3) . . ?
C1 C22 H12 109.4 . . ?
C23 C22 H12 109.5 . . ?
C1 C22 H11 109.5 . . ?
C23 C22 H11 109.5 . . ?
H12 C22 H11 108.0 . . ?
N1 C23 C22 110.3(2) . . ?
N1 C23 H13 109.6 . . ?
C22 C23 H13 109.6 . . ?
N1 C23 H14 109.6 . . ?
C22 C23 H14 109.6 . . ?
H13 C23 H14 108.1 . . ?
C25 C24 C30 117.3(2) . . ?
C25 C24 C16 120.7(2) . . ?
C30 C24 C16 122.0(2) . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H22 119.5 . . ?
C24 C25 H22 119.5 . . ?
C25 C26 C27 122.0(2) . . ?
C25 C26 H28 119.0 . . ?
C27 C26 H28 119.0 . . ?
C29 C27 C26 117.6(2) . . ?
C29 C27 C28 121.1(3) . . ?
C26 C27 C28 121.3(3) . . ?
C27 C28 H23 109.5 . . ?
C27 C28 H24 109.5 . . ?
H23 C28 H24 109.5 . . ?
C27 C28 H25 109.5 . . ?
H23 C28 H25 109.5 . . ?
H24 C28 H25 109.5 . . ?
C30 C29 C27 121.3(2) . . ?
C30 C29 H27 119.3 . . ?
C27 C29 H27 119.3 . . ?
C29 C30 C24 120.9(2) . . ?
C29 C30 H26 119.5 . . ?
C24 C30 H26 119.5 . . ?

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
C22 C1 C2 C3 -53.3(4) . . . . ?
C4 N1 C3 C2 166.0(2) . . . . ?
C23 N1 C3 C2 -60.9(3) . . . . ?
C1 C2 C3 N1 56.8(4) . . . . ?
C3 N1 C4 C21 98.8(3) . . . . ?
C23 N1 C4 C21 -32.0(3) . . . . ?
C3 N1 C4 C5 -81.7(3) . . . . ?
C23 N1 C4 C5 147.5(2) . . . . ?
C21 C4 C5 C18 1.5(3) . . . . ?
N1 C4 C5 C18 -178.0(2) . . . . ?
C21 C4 C5 C6 -178.2(2) . . . . ?
N1 C4 C5 C6 2.3(3) . . . . ?
C18 C5 C6 C7 -10.8(4) . . . . ?
C4 C5 C6 C7 168.9(2) . . . . ?
C5 C6 C7 O1 2.9(4) . . . . ?
C5 C6 C7 C8 -176.7(2) . . . . ?
C17 O1 C7 C6 178.6(2) . . . . ?
C17 O1 C7 C8 -1.8(3) . . . . ?
C6 C7 C8 C16 179.9(2) . . . . ?
O1 C7 C8 C16 0.3(3) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
O1 C7 C8 C9 179.10(19) . . . . ?
C16 C8 C9 C10 68.5(3) . . . . ?
C7 C8 C9 C10 -110.1(3) . . . . ?
C16 C8 C9 C14 -112.0(3) . . . . ?
C7 C8 C9 C14 69.4(3) . . . . ?
C14 C9 C10 C11 1.1(4) . . . . ?
C8 C9 C10 C11 -179.4(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C15 -1.5(4) . . . . ?
C10 C11 C12 S1 177.9(2) . . . . ?
O3 S1 C12 C15 158.1(2) . . . . ?
O4 S1 C12 C15 28.5(2) . . . . ?
C13 S1 C12 C15 -86.7(2) . . . . ?
O3 S1 C12 C11 -21.3(3) . . . . ?
O4 S1 C12 C11 -150.9(2) . . . . ?
C13 S1 C12 C11 93.9(2) . . . . ?
C10 C9 C14 C15 -2.1(4) . . . . ?
C8 C9 C14 C15 178.4(3) . . . . ?
C11 C12 C15 C14 0.5(4) . . . . ?
S1 C12 C15 C14 -178.9(2) . . . . ?
C9 C14 C15 C12 1.3(4) . . . . ?
C7 C8 C16 C24 -175.5(2) . . . . ?
C9 C8 C16 C24 5.8(4) . . . . ?
C7 C8 C16 C17 1.2(3) . . . . ?
C9 C8 C16 C17 -177.5(2) . . . . ?
C7 O1 C17 O2 -178.7(3) . . . . ?
C7 O1 C17 C16 2.6(3) . . . . ?
C8 C16 C17 O2 179.1(3) . . . . ?
C24 C16 C17 O2 -3.9(4) . . . . ?
C8 C16 C17 O1 -2.4(3) . . . . ?
C24 C16 C17 O1 174.6(2) . . . . ?
C4 C5 C18 C19 0.2(4) . . . . ?
C6 C5 C18 C19 179.9(2) . . . . ?
C5 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C4 0.6(4) . . . . ?
C5 C4 C21 C20 -1.9(4) . . . . ?
N1 C4 C21 C20 177.6(2) . . . . ?
C2 C1 C22 C23 53.5(4) . . . . ?
C4 N1 C23 C22 -166.4(2) . . . . ?
C3 N1 C23 C22 60.8(3) . . . . ?
C1 C22 C23 N1 -57.1(3) . . . . ?
C8 C16 C24 C25 40.4(4) . . . . ?
C17 C16 C24 C25 -135.8(3) . . . . ?
C8 C16 C24 C30 -140.2(3) . . . . ?
C17 C16 C24 C30 43.6(4) . . . . ?
C30 C24 C25 C26 -1.1(4) . . . . ?
C16 C24 C25 C26 178.3(2) . . . . ?
C24 C25 C26 C27 1.8(4) . . . . ?
C25 C26 C27 C29 -0.5(4) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C26 C27 C29 C30 -1.4(4) . . . . ?
C28 C27 C29 C30 177.7(3) . . . . ?
C27 C29 C30 C24 2.1(4) . . . . ?
C25 C24 C30 C29 -0.8(4) . . . . ?
C16 C24 C30 C29 179.8(2) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_x1
_database_code_depnum_ccdc_archive 'CCDC 2107732'
loop_
_audit_author_name
_audit_author_address
X-One
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O5 S, C3 H6 O'
_chemical_formula_sum            'C32 H33 N O6 S'
_chemical_formula_weight         559.65
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.478(3)
_cell_length_b                   21.218(4)
_cell_length_c                   10.7645(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.505(6)
_cell_angle_gamma                90
_cell_volume                     2844.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1264
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.3315
_exptl_absorpt_correction_T_min  0.2660
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.1069 after correction.
The Ratio of minimum to maximum transmission is 0.8024.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3675
_diffrn_reflns_av_unetI/netI     0.1960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      150.01
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2789
_reflns_number_total             6276
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.076
_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     353
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.021
_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)+(0.0487P)²+1.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.2025
_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. Restrained planarity
 C2, C4, C21, C12, C23, C14, C11, C5
 with sigma of 0.1
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C1B(H1BA,H1BB), C22(H22A,H22B), C1E(H1EA,H1EB)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C14(H14), C23(H23), C21(H21), C9(H9), C8(H8), C15(H15),
 C17(H17), C18(H18), C1A(H1A), C1C(H1C), C1D(H1DA)
3.c Fitted hexagon refined as free rotating group:
 C4(C2,C14,C23,C12,C21)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1B,H1D,H1E), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S2 S 0.36180(4) 0.53393(2) 0.10878(4) 0.03076(14) Uani 1 1 d . . . . .
O O 0.18756(10) 0.17213(5) 0.15837(11) 0.0324(4) Uani 1 1 d . . . . .
O3 O 0.28210(11) 0.57633(5) 0.12023(12) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.47360(10) 0.54967(6) 0.17672(13) 0.0411(5) Uani 1 1 d . . . . .
N N -0.01584(12) 0.31975(7) -0.23367(14) 0.0312(5) Uani 1 1 d . . . . .
O6 O -0.06096(11) 0.45174(6) -0.25792(13) 0.0476(5) Uani 1 1 d . . . . .
C3 C 0.33934(14) 0.45830(8) 0.16171(16) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.39913(14) 0.35195(8) 0.21947(16) 0.0259(6) Uani 1 1 d . . . . .
H10 H 0.454654 0.321256 0.244308 0.031 Uiso 1 1 calc R U . . .
C4 C 0.51484(6) 0.29869(3) 0.64914(7) 0.0290(6) Uani 1 1 d G . . . .
H4 H 0.520007 0.334824 0.703391 0.035 Uiso 1 1 calc R U . . .
C2 C 0.59692(7) 0.25429(4) 0.68787(9) 0.0277(6) Uani 1 1 d G . . . .
C14 C 0.58936(10) 0.20142(4) 0.60849(12) 0.0294(6) Uani 1 1 d G . . . .
H14 H 0.645449 0.171073 0.634959 0.035 Uiso 1 1 calc R U . . .
C23 C 0.49972(12) 0.19295(4) 0.49040(11) 0.0278(6) Uani 1 1 d G . . . .
H23 H 0.494557 0.156820 0.436157 0.033 Uiso 1 1 calc R U . . .
C12 C 0.41765(10) 0.23736(5) 0.45168(9) 0.0256(5) Uani 1 1 d G . . . .
C21 C 0.42521(7) 0.29022(4) 0.53105(8) 0.0300(6) Uani 1 1 d G . . . .
H21 H 0.369112 0.320570 0.504583 0.036 Uiso 1 1 calc R U . . .
C5 C 0.32294(14) 0.22721(8) 0.32486(16) 0.0248(5) Uani 1 1 d . . . . .
C6 C 0.29687(14) 0.33530(8) 0.20927(15) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.27235(14) 0.26807(8) 0.22389(16) 0.0243(5) Uani 1 1 d . . . . .
C C 0.04975(14) 0.21912(8) -0.12126(16) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.21759(14) 0.38119(8) 0.18344(16) 0.0284(6) Uani 1 1 d . . . . .
H9 H 0.148847 0.370178 0.182029 0.034 Uiso 1 1 calc R U . . .
C8 C 0.13022(14) 0.25269(8) -0.01024(16) 0.0262(5) Uani 1 1 d . . . . .
H8 H 0.141972 0.295011 -0.030024 0.031 Uiso 1 1 calc R U . . .
C11 C 0.69158(15) 0.25990(9) 0.82233(18) 0.0361(6) Uani 1 1 d . . . . .
H11A H 0.702866 0.304307 0.849059 0.054 Uiso 1 1 calc R U . . .
H11B H 0.756354 0.243128 0.813611 0.054 Uiso 1 1 calc R U . . .
H11C H 0.676373 0.235860 0.890765 0.054 Uiso 1 1 calc R U . . .
C15 C 0.23905(15) 0.44288(8) 0.15982(17) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.185300 0.474375 0.142453 0.036 Uiso 1 1 calc R U . . .
C13 C 0.19045(15) 0.23418(8) 0.11487(17) 0.0294(6) Uani 1 1 d . . . . .
C17 C 0.04456(15) 0.15280(9) -0.12371(17) 0.0327(6) Uani 1 1 d . . . . .
H17 H 0.092947 0.129610 -0.049869 0.039 Uiso 1 1 calc R U . . .
C18 C -0.02943(15) 0.12067(9) -0.23122(17) 0.0382(6) Uani 1 1 d . . . . .
H18 H -0.031870 0.075928 -0.230460 0.046 Uiso 1 1 calc R U . . .
C16 C -0.02228(15) 0.25267(9) -0.23252(16) 0.0294(6) Uani 1 1 d . . . . .
C19 C -0.05226(15) 0.35293(8) -0.13978(18) 0.0354(6) Uani 1 1 d . . . . .
H19A H -0.020847 0.333045 -0.049885 0.042 Uiso 1 1 calc R U . . .
H19B H -0.131450 0.350363 -0.171347 0.042 Uiso 1 1 calc R U . . .
C1A C 0.42050(15) 0.41366(8) 0.19334(17) 0.0291(6) Uani 1 1 d . . . . .
H1A H 0.489765 0.425054 0.197117 0.035 Uiso 1 1 calc R U . . .
C1B C -0.06388(16) 0.35002(9) -0.36565(18) 0.0369(7) Uani 1 1 d . . . . .
H1BA H -0.143155 0.347448 -0.398878 0.044 Uiso 1 1 calc R U . . .
H1BB H -0.040181 0.328298 -0.430936 0.044 Uiso 1 1 calc R U . . .
C1C C -0.09934(16) 0.15365(9) -0.33906(18) 0.0404(7) Uani 1 1 d . . . . .
H1C H -0.150306 0.131778 -0.413024 0.048 Uiso 1 1 calc R U . . .
C1 C 0.33428(17) 0.52325(9) -0.06334(17) 0.0419(7) Uani 1 1 d . . . . .
H1B H 0.261074 0.507068 -0.108444 0.063 Uiso 1 1 calc R U . . .
H1D H 0.385469 0.493050 -0.073990 0.063 Uiso 1 1 calc R U . . .
H1E H 0.340960 0.563685 -0.103445 0.063 Uiso 1 1 calc R U . . .
C1D C -0.09536(15) 0.21839(9) -0.33965(18) 0.0383(7) Uani 1 1 d . . . . .
H1DA H -0.143759 0.240576 -0.415210 0.046 Uiso 1 1 calc R U . . .
C22 C -0.01781(18) 0.42104(9) -0.1308(2) 0.0459(7) Uani 1 1 d . . . . .
H22A H -0.041875 0.443429 -0.066582 0.055 Uiso 1 1 calc R U . . .
H22B H 0.061566 0.423177 -0.095796 0.055 Uiso 1 1 calc R U . . .
C1E C -0.02869(17) 0.41859(9) -0.3519(2) 0.0469(7) Uani 1 1 d . . . . .
H1EA H 0.050447 0.420578 -0.321901 0.056 Uiso 1 1 calc R U . . .
H1EB H -0.060318 0.439384 -0.440812 0.056 Uiso 1 1 calc R U . . .
O2 O 0.27961(11) 0.11736(5) 0.34682(12) 0.0399(5) Uani 1 1 d . . . . .
C20 C 0.26751(15) 0.16636(8) 0.28670(17) 0.0293(6) Uani 1 1 d . . . . .
C24 C 0.2806(2) 0.02436(11) 0.0473(2) 0.0752(11) Uani 1 1 d . . . . .
H24A H 0.239014 0.033806 0.102328 0.113 Uiso 1 1 calc R U . . .
H24B H 0.237279 0.033769 -0.047157 0.113 Uiso 1 1 calc R U . . .
H24C H 0.345870 0.050198 0.077515 0.113 Uiso 1 1 calc R U . . .
O26 O 0.29203(12) -0.07694(8) 0.14215(14) 0.0615(6) Uani 1 1 d . . . . .
C25 C 0.31056(17) -0.04329(10) 0.0612(2) 0.0467(8) Uani 1 1 d . . . . .
C27 C 0.36348(18) -0.06953(12) -0.0256(2) 0.0644(9) Uani 1 1 d . . . . .
H27A H 0.312331 -0.069960 -0.119291 0.097 Uiso 1 1 calc R U . . .
H27B H 0.387604 -0.112630 0.003077 0.097 Uiso 1 1 calc R U . . .
H27C H 0.425445 -0.043334 -0.017886 0.097 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
S2 O3 1.4422(15) . ?
S2 O4 1.4400(13) . ?
S2 C3 1.7673(18) . ?
S2 C1 1.7594(19) . ?
O C13 1.403(2) . ?
O C20 1.3946(19) . ?
N C16 1.426(2) . ?
N C19 1.462(3) . ?
N C1B 1.465(2) . ?
O6 C22 1.423(2) . ?
O6 C1E 1.430(3) . ?
C3 C15 1.383(3) . ?
C3 C1A 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C6 1.386(3) . ?
C10 C1A 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C2 1.3900 . ?
C4 C21 1.3900 . ?
C2 C14 1.3900 . ?
C2 C11 1.5242(18) . ?
C14 H14 0.9500 . ?
C14 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C12 1.3900 . ?
C12 C21 1.3900 . ?
C12 C5 1.4851(17) . ?
C21 H21 0.9500 . ?
C5 C7 1.353(2) . ?
C5 C20 1.469(2) . ?
C6 C7 1.486(2) . ?
C6 C9 1.393(2) . ?
C7 C13 1.457(2) . ?
C C8 1.456(2) . ?
C C17 1.408(3) . ?
C C16 1.412(2) . ?
C9 H9 0.9500 . ?
C9 C15 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C13 1.338(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C18 C1C 1.374(2) . ?
C16 C1D 1.400(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C22 1.510(3) . ?
C1A H1A 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1E 1.520(3) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.375(3) . ?
C1 H1B 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1D H1DA 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
O2 C20 1.202(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.483(3) . ?
O26 C25 1.224(3) . ?
C25 C27 1.484(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S2 C3 108.29(9) . . ?
O3 S2 C1 107.86(9) . . ?
O4 S2 O3 118.74(8) . . ?
O4 S2 C3 108.78(8) . . ?
O4 S2 C1 108.81(10) . . ?
C1 S2 C3 103.27(8) . . ?
C20 O C13 107.66(12) . . ?
C16 N C19 115.90(16) . . ?
C16 N C1B 116.11(13) . . ?
C19 N C1B 108.58(14) . . ?
C22 O6 C1E 109.40(15) . . ?
C15 C3 S2 119.79(13) . . ?
C15 C3 C1A 121.10(16) . . ?
C1A C3 S2 118.87(15) . . ?
C6 C10 H10 120.0 . . ?
C6 C10 C1A 120.01(16) . . ?
C1A C10 H10 120.0 . . ?
C2 C4 H4 120.0 . . ?
C2 C4 C21 120.0 . . ?
C21 C4 H4 120.0 . . ?
C4 C2 C14 120.0 . . ?
C4 C2 C11 120.84(9) . . ?
C14 C2 C11 118.98(9) . . ?
C2 C14 H14 120.0 . . ?
C2 C14 C23 120.0 . . ?
C23 C14 H14 120.0 . . ?
C14 C23 H23 120.0 . . ?
C14 C23 C12 120.0 . . ?
C12 C23 H23 120.0 . . ?
C23 C12 C5 118.87(10) . . ?
C21 C12 C23 120.0 . . ?
C21 C12 C5 121.13(10) . . ?
C4 C21 H21 120.0 . . ?
C12 C21 C4 120.0 . . ?
C12 C21 H21 120.0 . . ?
C7 C5 C12 129.57(15) . . ?
C7 C5 C20 107.01(13) . . ?
C20 C5 C12 123.41(13) . . ?
C10 C6 C7 119.41(15) . . ?
C10 C6 C9 120.09(16) . . ?
C9 C6 C7 120.49(17) . . ?
C5 C7 C6 129.50(14) . . ?
C5 C7 C13 108.92(15) . . ?
C13 C7 C6 121.28(14) . . ?
C17 C C8 121.35(14) . . ?
C17 C C16 118.34(14) . . ?
C16 C C8 120.25(16) . . ?
C6 C9 H9 120.0 . . ?
C15 C9 C6 119.95(18) . . ?
C15 C9 H9 120.0 . . ?
C C8 H8 114.5 . . ?
C13 C8 C 131.06(17) . . ?
C13 C8 H8 114.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C15 C9 119.49(17) . . ?
C3 C15 H15 120.3 . . ?
C9 C15 H15 120.3 . . ?
O C13 C7 107.68(13) . . ?
C8 C13 O 121.86(15) . . ?
C8 C13 C7 130.30(17) . . ?
C C17 H17 119.2 . . ?
C18 C17 C 121.51(15) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.1 . . ?
C1C C18 C17 119.81(18) . . ?
C1C C18 H18 120.1 . . ?
C C16 N 119.09(14) . . ?
C1D C16 N 122.51(15) . . ?
C1D C16 C 118.38(17) . . ?
N C19 H19A 109.8 . . ?
N C19 H19B 109.8 . . ?
N C19 C22 109.20(18) . . ?
H19A C19 H19B 108.3 . . ?
C22 C19 H19A 109.8 . . ?
C22 C19 H19B 109.8 . . ?
C3 C1A C10 119.14(18) . . ?
C3 C1A H1A 120.4 . . ?
C10 C1A H1A 120.4 . . ?
N C1B H1BA 110.0 . . ?
N C1B H1BB 110.0 . . ?
N C1B C1E 108.64(14) . . ?
H1BA C1B H1BB 108.3 . . ?
C1E C1B H1BA 110.0 . . ?
C1E C1B H1BB 110.0 . . ?
C18 C1C H1C 120.1 . . ?
C1D C1C C18 119.83(16) . . ?
C1D C1C H1C 120.1 . . ?
S2 C1 H1B 109.5 . . ?
S2 C1 H1D 109.5 . . ?
S2 C1 H1E 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1B C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C16 C1D H1DA 118.9 . . ?
C1C C1D C16 122.13(16) . . ?
C1C C1D H1DA 118.9 . . ?
O6 C22 C19 111.96(15) . . ?
O6 C22 H22A 109.2 . . ?
O6 C22 H22B 109.2 . . ?
C19 C22 H22A 109.2 . . ?
C19 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O6 C1E C1B 111.83(19) . . ?
O6 C1E H1EA 109.3 . . ?
O6 C1E H1EB 109.3 . . ?
C1B C1E H1EA 109.3 . . ?
C1B C1E H1EB 109.3 . . ?
H1EA C1E H1EB 107.9 . . ?
O C20 C5 108.49(14) . . ?
O2 C20 O 120.22(15) . . ?
O2 C20 C5 131.28(15) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C24 C25 C27 118.5(2) . . ?
O26 C25 C24 121.0(2) . . ?
O26 C25 C27 120.5(2) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
S2 C3 C15 C9 171.14(13) . . . . ?
S2 C3 C1A C10 -172.39(13) . . . . ?
O3 S2 C3 C15 22.21(16) . . . . ?
O3 S2 C3 C1A -163.34(13) . . . . ?
O4 S2 C3 C15 152.55(14) . . . . ?
O4 S2 C3 C1A -33.00(16) . . . . ?
N C16 C1D C1C 178.5(2) . . . . ?
N C19 C22 O6 59.4(2) . . . . ?
N C1B C1E O6 -59.4(2) . . . . ?
C10 C6 C7 C5 54.2(3) . . . . ?
C10 C6 C7 C13 -118.82(19) . . . . ?
C10 C6 C9 C15 3.9(2) . . . . ?
C4 C2 C14 C23 0.0 . . . . ?
C2 C4 C21 C12 0.0 . . . . ?
C2 C14 C23 C12 0.0 . . . . ?
C14 C23 C12 C21 0.0 . . . . ?
C14 C23 C12 C5 179.85(12) . . . . ?
C23 C12 C21 C4 0.0 . . . . ?
C23 C12 C5 C7 -133.68(19) . . . . ?
C23 C12 C5 C20 45.1(2) . . . . ?
C12 C5 C7 C6 0.4(4) . . . . ?
C12 C5 C7 C13 174.17(19) . . . . ?
C12 C5 C20 O -175.83(17) . . . . ?
C12 C5 C20 O2 5.6(4) . . . . ?
C21 C4 C2 C14 0.0 . . . . ?
C21 C4 C2 C11 -175.06(12) . . . . ?
C21 C12 C5 C7 46.2(3) . . . . ?
C21 C12 C5 C20 -135.10(16) . . . . ?
C5 C12 C21 C4 -179.84(13) . . . . ?
C5 C7 C13 O 4.7(2) . . . . ?
C5 C7 C13 C8 -170.7(2) . . . . ?
C6 C10 C1A C3 2.2(2) . . . . ?
C6 C7 C13 O 179.06(17) . . . . ?
C6 C7 C13 C8 3.6(3) . . . . ?
C6 C9 C15 C3 0.2(3) . . . . ?
C7 C5 C20 O 3.2(2) . . . . ?
C7 C5 C20 O2 -175.4(2) . . . . ?
C7 C6 C9 C15 -175.07(15) . . . . ?
C C8 C13 O 3.6(4) . . . . ?
C C8 C13 C7 178.5(2) . . . . ?
C C17 C18 C1C 0.5(3) . . . . ?
C C16 C1D C1C 0.5(3) . . . . ?
C9 C6 C7 C5 -126.8(2) . . . . ?
C9 C6 C7 C13 60.2(3) . . . . ?
C8 C C17 C18 -177.7(2) . . . . ?
C8 C C16 N -0.8(3) . . . . ?
C8 C C16 C1D 177.3(2) . . . . ?
C11 C2 C14 C23 175.15(12) . . . . ?
C15 C3 C1A C10 2.0(3) . . . . ?
C13 O C20 C5 -0.2(2) . . . . ?
C13 O C20 O2 178.5(2) . . . . ?
C17 C C8 C13 -18.8(4) . . . . ?
C17 C C16 N -178.00(19) . . . . ?
C17 C C16 C1D 0.1(3) . . . . ?
C17 C18 C1C C1D 0.1(3) . . . . ?
C18 C1C C1D C16 -0.5(4) . . . . ?
C16 N C19 C22 167.48(14) . . . . ?
C16 N C1B C1E -167.77(18) . . . . ?
C16 C C8 C13 164.0(2) . . . . ?
C16 C C17 C18 -0.5(3) . . . . ?
C19 N C16 C -71.3(2) . . . . ?
C19 N C16 C1D 110.7(2) . . . . ?
C19 N C1B C1E 59.5(2) . . . . ?
C1A C3 C15 C9 -3.2(3) . . . . ?
C1A C10 C6 C7 173.88(15) . . . . ?
C1A C10 C6 C9 -5.1(2) . . . . ?
C1B N C16 C 159.48(19) . . . . ?
C1B N C16 C1D -18.5(3) . . . . ?
C1B N C19 C22 -59.72(18) . . . . ?
C1 S2 C3 C15 -91.97(16) . . . . ?
C1 S2 C3 C1A 82.47(15) . . . . ?
C22 O6 C1E C1B 57.50(19) . . . . ?
C1E O6 C22 C19 -57.4(2) . . . . ?
C20 O C13 C7 -2.6(2) . . . . ?
C20 O C13 C8 173.3(2) . . . . ?
C20 C5 C7 C6 -178.5(2) . . . . ?
C20 C5 C7 C13 -4.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
