# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lg-3_auto
_audit_block_doi                 10.5517/ccdc.csd.cc287kgk
_database_code_depnum_ccdc_archive 'CCDC 2092638'
loop_
_audit_author_name
_audit_author_address
'Li Geng'
;Key Laboratory of Interface Science and Engineering in Advanced Materials of the Ministry of Educati
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N4 O10 S'
_chemical_formula_sum            'C30 H26 N4 O10 S'
_chemical_formula_weight         634.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3999(3)
_cell_length_b                   11.9421(4)
_cell_length_c                   12.3472(3)
_cell_angle_alpha                92.589(2)
_cell_angle_beta                 100.370(2)
_cell_angle_gamma                113.532(3)
_cell_volume                     1503.15(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10621
_cell_measurement_temperature    301.95(10)
_cell_measurement_theta_max      31.1880
_cell_measurement_theta_min      1.7310
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20183
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.996
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  35.00   0.50    3.00    --    3.64 -99.00 -30.00  106
  2  ω    -17.00  14.00   0.50    3.00    --    3.64 -99.00-120.00   62
  3  ω    -18.00  33.00   0.50    3.00    --    3.64 -99.00  60.00  102
  4  ω    -11.00  76.00   0.50    3.00    --    3.64  57.00  60.00  174
  5  ω     10.00  76.00   0.50    3.00    --    3.64  57.00 150.00  132
  6  ω    -11.00  27.00   0.50    3.00    --   -6.53 -99.00 150.00   76
  7  ω    -14.00  12.00   0.50    3.00    --   -6.53  19.00 -90.00   52
  8  ω     41.00  66.00   0.50    3.00    --   -6.53  19.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309859000
_diffrn_orient_matrix_UB_12      -0.0024044000
_diffrn_orient_matrix_UB_13      0.0545271000
_diffrn_orient_matrix_UB_21      -0.0179238000
_diffrn_orient_matrix_UB_22      0.0457253000
_diffrn_orient_matrix_UB_23      0.0210842000
_diffrn_orient_matrix_UB_31      -0.0595818000
_diffrn_orient_matrix_UB_32      -0.0466054000
_diffrn_orient_matrix_UB_33      0.0071575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5301
_reflns_number_total             7501
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.092
_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)+(0.0838P)²+0.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1641
_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:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C13(H13), C14(H14), C22(H22), C23(H23), C26(H26)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16348(5) 0.88627(5) 0.35507(5) 0.06492(17) Uani 1 1 d . . . . .
O1 O -0.3660(2) 0.5634(2) 0.58258(19) 0.1073(7) Uani 1 1 d . . . . .
O2 O -0.4083(2) 0.5397(2) 0.7456(2) 0.1143(8) Uani 1 1 d . . . . .
O3 O -0.36775(12) 0.34540(13) 0.80997(11) 0.0577(3) Uani 1 1 d . . . . .
O4 O -0.30461(15) 0.30330(15) 0.98698(11) 0.0686(4) Uani 1 1 d . . . . .
O5 O -0.53545(18) 0.18652(19) 1.06721(14) 0.0907(6) Uani 1 1 d . . . . .
O6 O 1.14085(16) 1.15156(19) 0.44788(13) 0.0851(5) Uani 1 1 d . . . . .
O7 O 1.20412(16) 1.1495(2) 0.29546(16) 0.0911(6) Uani 1 1 d . . . . .
O8 O 1.08301(12) 1.23941(12) 0.14789(10) 0.0551(3) Uani 1 1 d . . . . .
O9 O 1.01911(16) 1.22432(15) -0.04403(11) 0.0689(4) Uani 1 1 d . . . . .
O10 O 1.1613(3) 1.2733(3) -0.2194(2) 0.1350(10) Uani 1 1 d . . . . .
N1 N 0.14079(14) 0.79193(14) 0.44573(13) 0.0522(4) Uani 1 1 d . . . . .
N2 N 0.31063(15) 0.91296(14) 0.34493(13) 0.0542(4) Uani 1 1 d . . . . .
N3 N -0.35016(17) 0.53065(16) 0.67489(19) 0.0684(5) Uani 1 1 d . . . . .
N4 N 1.12220(15) 1.14544(15) 0.34714(14) 0.0543(4) Uani 1 1 d . . . . .
C1 C 0.34967(16) 0.84595(15) 0.41472(13) 0.0421(3) Uani 1 1 d . . . . .
C2 C 0.25181(15) 0.77627(14) 0.47276(13) 0.0413(3) Uani 1 1 d . . . . .
C3 C 0.27683(15) 0.69839(15) 0.54974(13) 0.0439(4) Uani 1 1 d . . . . .
C4 C 0.39706(17) 0.69388(18) 0.56497(14) 0.0503(4) Uani 1 1 d . . . . .
H4 H 0.415466 0.643449 0.614246 0.060 Uiso 1 1 calc R U . . .
C5 C 0.49400(16) 0.76356(19) 0.50803(15) 0.0525(4) Uani 1 1 d . . . . .
H5 H 0.574208 0.757809 0.521550 0.063 Uiso 1 1 calc R U . . .
C6 C 0.47362(15) 0.83909(16) 0.43378(13) 0.0450(4) Uani 1 1 d . . . . .
C7 C 0.17550(17) 0.62984(16) 0.60419(14) 0.0488(4) Uani 1 1 d . . . . .
C8 C 0.08493(17) 0.57631(16) 0.64480(14) 0.0489(4) Uani 1 1 d . . . . .
C9 C -0.02841(16) 0.51655(15) 0.69044(13) 0.0431(4) Uani 1 1 d . . . . .
C10 C -0.13637(17) 0.54372(15) 0.65914(14) 0.0459(4) Uani 1 1 d . . . . .
H10 H -0.135473 0.598467 0.607734 0.055 Uiso 1 1 calc R U . . .
C11 C -0.24495(16) 0.48952(15) 0.70427(14) 0.0443(4) Uani 1 1 d . . . . .
C12 C -0.25297(15) 0.40213(15) 0.77701(13) 0.0431(4) Uani 1 1 d . . . . .
C13 C -0.14443(17) 0.37546(16) 0.80739(14) 0.0470(4) Uani 1 1 d . . . . .
H13 H -0.146309 0.318623 0.856867 0.056 Uiso 1 1 calc R U . . .
C14 C -0.03438(16) 0.43190(17) 0.76535(14) 0.0471(4) Uani 1 1 d . . . . .
H14 H 0.037377 0.413149 0.787379 0.057 Uiso 1 1 calc R U . . .
C15 C -0.3792(2) 0.25284(19) 0.88121(16) 0.0596(5) Uani 1 1 d . . . . .
H15A H -0.470357 0.208965 0.884927 0.072 Uiso 1 1 calc R U . . .
H15B H -0.350725 0.194093 0.850765 0.072 Uiso 1 1 calc R U . . .
C16 C -0.3572(3) 0.3682(2) 1.04925(19) 0.0795(7) Uani 1 1 d . . . . .
H16A H -0.414439 0.393634 0.998387 0.095 Uiso 1 1 calc R U . . .
H16B H -0.286065 0.441846 1.091580 0.095 Uiso 1 1 calc R U . . .
C17 C -0.4317(3) 0.2929(3) 1.1261(2) 0.0826(7) Uani 1 1 d . . . . .
H17A H -0.374026 0.270326 1.179543 0.099 Uiso 1 1 calc R U . . .
H17B H -0.465504 0.340563 1.166535 0.099 Uiso 1 1 calc R U . . .
C18 C -0.6082(3) 0.1110(4) 1.1375(3) 0.1153(12) Uani 1 1 d . . . . .
H18A H -0.680475 0.040956 1.093495 0.173 Uiso 1 1 calc R U . . .
H18B H -0.640772 0.157092 1.179892 0.173 Uiso 1 1 calc R U . . .
H18C H -0.552887 0.083654 1.186957 0.173 Uiso 1 1 calc R U . . .
C19 C 0.57179(16) 0.90970(17) 0.37640(15) 0.0505(4) Uani 1 1 d . . . . .
C20 C 0.65465(17) 0.96787(17) 0.32973(15) 0.0515(4) Uani 1 1 d . . . . .
C21 C 0.76113(16) 1.03682(16) 0.27940(14) 0.0471(4) Uani 1 1 d . . . . .
C22 C 0.74277(18) 1.08191(19) 0.17848(16) 0.0559(4) Uani 1 1 d . . . . .
H22 H 0.658260 1.066941 0.141567 0.067 Uiso 1 1 calc R U . . .
C23 C 0.84715(18) 1.14826(18) 0.13208(15) 0.0543(4) Uani 1 1 d . . . . .
H23 H 0.832125 1.177290 0.064645 0.065 Uiso 1 1 calc R U . . .
C24 C 0.97407(16) 1.17195(15) 0.18518(13) 0.0427(4) Uani 1 1 d . . . . .
C25 C 0.99128(15) 1.12561(14) 0.28551(13) 0.0404(3) Uani 1 1 d . . . . .
C26 C 0.88765(16) 1.06003(15) 0.33291(14) 0.0436(4) Uani 1 1 d . . . . .
H26 H 0.902771 1.031516 0.400598 0.052 Uiso 1 1 calc R U . . .
C27 C 1.0712(2) 1.30223(18) 0.05349(16) 0.0602(5) Uani 1 1 d . . . . .
H27A H 1.016056 1.344873 0.062056 0.072 Uiso 1 1 calc R U . . .
H27B H 1.157163 1.363566 0.050385 0.072 Uiso 1 1 calc R U . . .
C28 C 1.0946(3) 1.1616(3) -0.0731(2) 0.0907(8) Uani 1 1 d . . . . .
H28A H 1.036111 1.086631 -0.122026 0.109 Uiso 1 1 calc R U . . .
H28B H 1.132526 1.137887 -0.006168 0.109 Uiso 1 1 calc R U . . .
C29 C 1.1998(3) 1.2316(3) -0.1274(3) 0.0964(9) Uani 1 1 d . . . . .
H29A H 1.264339 1.301187 -0.075094 0.116 Uiso 1 1 calc R U . . .
H29B H 1.242473 1.179677 -0.145890 0.116 Uiso 1 1 calc R U . . .
C30 C 1.2477(4) 1.3237(4) -0.2882(3) 0.1298(14) Uani 1 1 d . . . . .
H30A H 1.209776 1.360358 -0.343899 0.195 Uiso 1 1 calc R U . . .
H30B H 1.264729 1.260145 -0.323413 0.195 Uiso 1 1 calc R U . . .
H30C H 1.328335 1.385594 -0.244933 0.195 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 1.6045(17) . ?
S1 N2 1.6073(17) . ?
O1 N3 1.227(3) . ?
O2 N3 1.213(3) . ?
O3 C12 1.3585(19) . ?
O3 C15 1.424(2) . ?
O4 C15 1.383(2) . ?
O4 C16 1.426(3) . ?
O5 C17 1.396(3) . ?
O5 C18 1.409(3) . ?
O6 N4 1.217(2) . ?
O7 N4 1.210(2) . ?
O8 C24 1.3579(19) . ?
O8 C27 1.429(2) . ?
O9 C27 1.367(2) . ?
O9 C28 1.426(3) . ?
O10 C29 1.334(4) . ?
O10 C30 1.389(3) . ?
N1 C2 1.338(2) . ?
N2 C1 1.338(2) . ?
N3 C11 1.463(2) . ?
N4 C25 1.468(2) . ?
C1 C2 1.432(2) . ?
C1 C6 1.426(2) . ?
C2 C3 1.430(2) . ?
C3 C4 1.373(2) . ?
C3 C7 1.425(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(3) . ?
C6 C19 1.432(2) . ?
C7 C8 1.189(2) . ?
C8 C9 1.435(2) . ?
C9 C10 1.389(2) . ?
C9 C14 1.391(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(2) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.480(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.189(2) . ?
C20 C21 1.434(2) . ?
C21 C22 1.394(3) . ?
C21 C26 1.384(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C24 C25 1.393(2) . ?
C25 C26 1.379(2) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.457(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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 N2 101.45(8) . . ?
C12 O3 C15 118.71(15) . . ?
C15 O4 C16 113.91(19) . . ?
C17 O5 C18 112.2(2) . . ?
C24 O8 C27 119.40(15) . . ?
C27 O9 C28 115.9(2) . . ?
C29 O10 C30 120.0(3) . . ?
C2 N1 S1 106.05(12) . . ?
C1 N2 S1 106.08(12) . . ?
O1 N3 C11 117.11(19) . . ?
O2 N3 O1 124.3(2) . . ?
O2 N3 C11 118.3(2) . . ?
O6 N4 C25 117.98(15) . . ?
O7 N4 O6 123.29(18) . . ?
O7 N4 C25 118.65(17) . . ?
N2 C1 C2 113.12(15) . . ?
N2 C1 C6 126.58(15) . . ?
C6 C1 C2 120.29(15) . . ?
N1 C2 C1 113.29(15) . . ?
N1 C2 C3 126.26(15) . . ?
C3 C2 C1 120.44(15) . . ?
C4 C3 C2 117.33(14) . . ?
C4 C3 C7 124.50(17) . . ?
C7 C3 C2 118.17(15) . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.10(17) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.22(16) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C19 120.21(16) . . ?
C5 C6 C1 117.61(15) . . ?
C5 C6 C19 122.18(16) . . ?
C8 C7 C3 174.9(2) . . ?
C7 C8 C9 176.2(2) . . ?
C10 C9 C8 119.20(16) . . ?
C10 C9 C14 118.47(14) . . ?
C14 C9 C8 122.33(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.02(15) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 N3 116.92(16) . . ?
C10 C11 C12 121.75(15) . . ?
C12 C11 N3 121.31(16) . . ?
O3 C12 C11 117.94(15) . . ?
O3 C12 C13 124.42(16) . . ?
C13 C12 C11 117.59(14) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.92(16) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.17(16) . . ?
C13 C14 H14 119.4 . . ?
O3 C15 H15A 109.4 . . ?
O3 C15 H15B 109.4 . . ?
O4 C15 O3 111.31(16) . . ?
O4 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O4 C16 H16A 109.1 . . ?
O4 C16 H16B 109.1 . . ?
O4 C16 C17 112.5(2) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
O5 C17 C16 110.31(19) . . ?
O5 C17 H17A 109.6 . . ?
O5 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 179.0(2) . . ?
C19 C20 C21 176.0(2) . . ?
C22 C21 C20 122.76(16) . . ?
C26 C21 C20 118.93(16) . . ?
C26 C21 C22 118.31(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.51(17) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.51(17) . . ?
C24 C23 H23 119.7 . . ?
O8 C24 C23 124.78(15) . . ?
O8 C24 C25 117.67(15) . . ?
C23 C24 C25 117.53(15) . . ?
C24 C25 N4 121.28(14) . . ?
C26 C25 N4 116.37(15) . . ?
C26 C25 C24 122.35(15) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.78(15) . . ?
C25 C26 H26 120.1 . . ?
O8 C27 H27A 109.1 . . ?
O8 C27 H27B 109.1 . . ?
O9 C27 O8 112.62(16) . . ?
O9 C27 H27A 109.1 . . ?
O9 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O9 C28 H28A 108.4 . . ?
O9 C28 H28B 108.4 . . ?
O9 C28 C29 115.4(2) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
O10 C29 C28 114.6(3) . . ?
O10 C29 H29A 108.6 . . ?
O10 C29 H29B 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
S1 N1 C2 C1 0.16(17) . . . . ?
S1 N1 C2 C3 -179.05(13) . . . . ?
S1 N2 C1 C2 -0.17(17) . . . . ?
S1 N2 C1 C6 179.56(14) . . . . ?
O1 N3 C11 C10 31.5(3) . . . . ?
O1 N3 C11 C12 -150.3(2) . . . . ?
O2 N3 C11 C10 -142.7(2) . . . . ?
O2 N3 C11 C12 35.6(3) . . . . ?
O3 C12 C13 C14 176.16(16) . . . . ?
O4 C16 C17 O5 -59.2(3) . . . . ?
O6 N4 C25 C24 149.79(18) . . . . ?
O6 N4 C25 C26 -29.7(2) . . . . ?
O7 N4 C25 C24 -33.4(3) . . . . ?
O7 N4 C25 C26 147.15(18) . . . . ?
O8 C24 C25 N4 -2.0(2) . . . . ?
O8 C24 C25 C26 177.45(15) . . . . ?
O9 C28 C29 O10 -56.3(4) . . . . ?
N1 S1 N2 C1 0.24(14) . . . . ?
N1 C2 C3 C4 179.17(16) . . . . ?
N1 C2 C3 C7 0.0(2) . . . . ?
N2 S1 N1 C2 -0.23(13) . . . . ?
N2 C1 C2 N1 0.0(2) . . . . ?
N2 C1 C2 C3 179.27(14) . . . . ?
N2 C1 C6 C5 -179.23(17) . . . . ?
N2 C1 C6 C19 0.9(3) . . . . ?
N3 C11 C12 O3 7.5(2) . . . . ?
N3 C11 C12 C13 -174.98(16) . . . . ?
N4 C25 C26 C21 -179.55(15) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C7 -179.20(14) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C2 C1 C6 C19 -179.43(15) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C19 179.88(17) . . . . ?
C6 C1 C2 N1 -179.74(15) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C7 C3 C4 C5 179.60(17) . . . . ?
C8 C9 C10 C11 -178.37(15) . . . . ?
C8 C9 C14 C13 -179.66(16) . . . . ?
C9 C10 C11 N3 174.77(16) . . . . ?
C9 C10 C11 C12 -3.5(2) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C10 C11 C12 O3 -174.32(15) . . . . ?
C10 C11 C12 C13 3.2(2) . . . . ?
C11 C12 C13 C14 -1.2(2) . . . . ?
C12 O3 C15 O4 71.0(2) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C14 C9 C10 C11 1.6(2) . . . . ?
C15 O3 C12 C11 177.85(15) . . . . ?
C15 O3 C12 C13 0.6(2) . . . . ?
C15 O4 C16 C17 98.3(2) . . . . ?
C16 O4 C15 O3 73.0(2) . . . . ?
C18 O5 C17 C16 179.2(3) . . . . ?
C20 C21 C22 C23 179.85(18) . . . . ?
C20 C21 C26 C25 179.65(16) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 O8 -177.86(17) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 N4 179.55(16) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C24 O8 C27 O9 -75.0(2) . . . . ?
C24 C25 C26 C21 1.0(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C27 O8 C24 C23 6.7(3) . . . . ?
C27 O8 C24 C25 -171.70(15) . . . . ?
C27 O9 C28 C29 -82.6(3) . . . . ?
C28 O9 C27 O8 -63.5(2) . . . . ?
C30 O10 C29 C28 -169.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_211022b_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2j3wsb
_database_code_depnum_ccdc_archive 'CCDC 2327442'
loop_
_audit_author_name
_audit_author_address
'Geng Li'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N4 O10 S'
_chemical_formula_weight         634.61

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                   11.3990(5)
_cell_length_b                   11.9349(5)
_cell_length_c                   12.3406(6)
_cell_angle_alpha                92.5870(10)
_cell_angle_beta                 100.4110(10)
_cell_angle_gamma                113.535(2)
_cell_volume                     1501.03(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(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    1.404
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.991
_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      273(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            15606
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.686
_diffrn_reflns_theta_max         28.190
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             7203
_reflns_number_gt                5312
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1099P)²+0.6192P] 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         7203
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.16331(7) 0.88629(7) 0.35519(7) 0.0604(2) Uani 1 1 d . . . . .
O3 O -0.36757(16) 0.34549(18) 0.80982(15) 0.0537(4) Uani 1 1 d . . . . .
O8 O 1.08304(17) 1.23954(17) 0.14822(14) 0.0514(4) Uani 1 1 d . . . . .
O2 O -0.3046(2) 0.3029(2) 0.98720(15) 0.0637(5) Uani 1 1 d . . . . .
O9 O 1.0187(2) 1.2243(2) -0.04418(15) 0.0639(5) Uani 1 1 d . . . . .
N3 N 0.3107(2) 0.91302(19) 0.34489(18) 0.0496(5) Uani 1 1 d . . . . .
N4 N 1.1222(2) 1.1455(2) 0.34721(19) 0.0504(5) Uani 1 1 d . . . . .
O7 O 1.2042(2) 1.1498(3) 0.2960(2) 0.0859(8) Uani 1 1 d . . . . .
N2 N 0.1406(2) 0.7919(2) 0.44573(18) 0.0483(5) Uani 1 1 d . . . . .
O6 O 1.1412(2) 1.1518(3) 0.44796(18) 0.0802(7) Uani 1 1 d . . . . .
O1 O -0.5355(2) 0.1867(3) 1.06734(19) 0.0864(8) Uani 1 1 d . . . . .
N1 N -0.3500(2) 0.5309(2) 0.6748(3) 0.0647(7) Uani 1 1 d . . . . .
C5 C -0.2528(2) 0.4020(2) 0.77677(18) 0.0394(5) Uani 1 1 d . . . . .
C10 C -0.2448(2) 0.4895(2) 0.70403(19) 0.0401(5) Uani 1 1 d . . . . .
C18 C 0.2520(2) 0.77618(19) 0.47298(17) 0.0376(4) Uani 1 1 d . . . . .
C22 C 0.8875(2) 1.0603(2) 0.33321(18) 0.0399(5) Uani 1 1 d . . . . .
H22 H 0.9025 1.0320 0.4011 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9910(2) 1.12569(19) 0.28583(17) 0.0361(4) Uani 1 1 d . . . . .
O5 O -0.3662(3) 0.5634(3) 0.5825(3) 0.1024(9) Uani 1 1 d . . . . .
C17 C 0.3496(2) 0.8458(2) 0.41464(18) 0.0384(5) Uani 1 1 d . . . . .
O4 O -0.4084(3) 0.5398(3) 0.7458(3) 0.1105(11) Uani 1 1 d . . . . .
C13 C 0.2769(2) 0.6982(2) 0.54970(17) 0.0396(5) Uani 1 1 d . . . . .
C14 C 0.3969(2) 0.6936(2) 0.56499(19) 0.0460(5) Uani 1 1 d . . . . .
H14 H 0.4152 0.6431 0.6144 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4737(2) 0.8390(2) 0.43390(18) 0.0412(5) Uani 1 1 d . . . . .
C6 C -0.1444(2) 0.3749(2) 0.80735(19) 0.0432(5) Uani 1 1 d . . . . .
H6 H -0.1465 0.3178 0.8566 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7611(2) 1.0368(2) 0.27935(19) 0.0425(5) Uani 1 1 d . . . . .
C24 C 0.9745(2) 1.1722(2) 0.18506(18) 0.0396(5) Uani 1 1 d . . . . .
C7 C -0.0340(2) 0.4316(2) 0.76553(19) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.0379 0.4130 0.7877 0.051 Uiso 1 1 calc R U . . .
C8 C -0.0283(2) 0.5163(2) 0.69046(18) 0.0388(5) Uani 1 1 d . . . . .
C19 C 0.5721(2) 0.9100(2) 0.3765(2) 0.0469(5) Uani 1 1 d . . . . .
C9 C -0.1362(2) 0.5439(2) 0.65909(19) 0.0413(5) Uani 1 1 d . . . . .
H9 H -0.1351 0.5990 0.6079 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6544(2) 0.9676(2) 0.3295(2) 0.0480(6) Uani 1 1 d . . . . .
C12 C 0.1754(2) 0.6296(2) 0.60441(19) 0.0449(5) Uani 1 1 d . . . . .
C15 C 0.4938(2) 0.7630(3) 0.5079(2) 0.0478(6) Uani 1 1 d . . . . .
H15 H 0.5738 0.7569 0.5212 0.057 Uiso 1 1 calc R U . . .
C4 C -0.3790(3) 0.2528(3) 0.8810(2) 0.0544(6) Uani 1 1 d . . . . .
H4A H -0.4702 0.2088 0.8845 0.065 Uiso 1 1 calc R U . . .
H4B H -0.3505 0.1941 0.8505 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0850(2) 0.5760(2) 0.64464(19) 0.0443(5) Uani 1 1 d . . . . .
C25 C 0.8468(2) 1.1477(3) 0.1317(2) 0.0503(6) Uani 1 1 d . . . . .
H25 H 0.8315 1.1760 0.0639 0.060 Uiso 1 1 calc R U . . .
C27 C 1.0710(3) 1.3021(3) 0.0533(2) 0.0558(6) Uani 1 1 d . . . . .
H27A H 1.0159 1.3449 0.0618 0.067 Uiso 1 1 calc R U . . .
H27B H 1.1570 1.3634 0.0500 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7428(2) 1.0817(3) 0.1784(2) 0.0523(6) Uani 1 1 d . . . . .
H26 H 0.6582 1.0669 0.1416 0.063 Uiso 1 1 calc R U . . .
O10 O 1.1613(4) 1.2732(4) -0.2193(3) 0.1324(15) Uani 1 1 d . . . . .
C2 C -0.4317(4) 0.2920(4) 1.1262(3) 0.0777(10) Uani 1 1 d . . . . .
H2A H -0.3739 0.2689 1.1789 0.093 Uiso 1 1 calc R U . . .
H2B H -0.4650 0.3396 1.1675 0.093 Uiso 1 1 calc R U . . .
C3 C -0.3570(4) 0.3686(3) 1.0491(3) 0.0761(9) Uani 1 1 d . . . . .
H3A H -0.4144 0.3938 0.9981 0.091 Uiso 1 1 calc R U . . .
H3B H -0.2859 0.4424 1.0915 0.091 Uiso 1 1 calc R U . . .
C28 C 1.0943(5) 1.1615(4) -0.0734(3) 0.0861(12) Uani 1 1 d . . . . .
H28A H 1.0357 1.0866 -0.1225 0.103 Uiso 1 1 calc R U . . .
H28B H 1.1320 1.1375 -0.0065 0.103 Uiso 1 1 calc R U . . .
C1 C -0.6076(5) 0.1103(5) 1.1381(4) 0.1117(16) Uani 1 1 d . . . . .
H1A H -0.5512 0.0846 1.1882 0.167 Uiso 1 1 calc R U . . .
H1B H -0.6787 0.0391 1.0942 0.167 Uiso 1 1 calc R U . . .
H1C H -0.6419 0.1553 1.1798 0.167 Uiso 1 1 calc R U . . .
C29 C 1.1997(4) 1.2313(4) -0.1274(4) 0.0919(12) Uani 1 1 d . . . . .
H29A H 1.2644 1.3009 -0.0750 0.110 Uiso 1 1 calc R U . . .
H29B H 1.2422 1.1792 -0.1460 0.110 Uiso 1 1 calc R U . . .
C30 C 1.2479(6) 1.3243(5) -0.2882(5) 0.128(2) Uani 1 1 d . . . . .
H30A H 1.3270 1.3887 -0.2454 0.192 Uiso 1 1 calc R U . . .
H30B H 1.2082 1.3578 -0.3457 0.192 Uiso 1 1 calc R U . . .
H30C H 1.2681 1.2616 -0.3211 0.192 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 N2 1.603(2) . ?
S1 N3 1.611(2) . ?
O3 C5 1.358(3) . ?
O3 C4 1.424(3) . ?
O8 C24 1.352(3) . ?
O8 C27 1.433(3) . ?
O2 C4 1.384(3) . ?
O2 C3 1.429(4) . ?
O9 C27 1.365(3) . ?
O9 C28 1.427(4) . ?
N3 C17 1.338(3) . ?
N4 O7 1.206(3) . ?
N4 O6 1.216(3) . ?
N4 C23 1.469(3) . ?
N2 C18 1.343(3) . ?
O1 C2 1.388(4) . ?
O1 C1 1.415(4) . ?
N1 O4 1.217(4) . ?
N1 O5 1.226(4) . ?
N1 C10 1.464(3) . ?
C5 C10 1.394(3) . ?
C5 C6 1.392(3) . ?
C10 C9 1.379(3) . ?
C18 C13 1.427(3) . ?
C18 C17 1.432(3) . ?
C22 C23 1.378(3) . ?
C22 C21 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(3) . ?
C17 C16 1.426(3) . ?
C13 C14 1.371(3) . ?
C13 C12 1.428(3) . ?
C14 C15 1.417(3) . ?
C14 H14 0.9300 . ?
C16 C15 1.369(3) . ?
C16 C19 1.435(3) . ?
C6 C7 1.376(3) . ?
C6 H6 0.9300 . ?
C21 C26 1.392(3) . ?
C21 C20 1.435(3) . ?
C24 C25 1.391(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(3) . ?
C8 C11 1.436(3) . ?
C19 C20 1.186(3) . ?
C9 H9 0.9300 . ?
C12 C11 1.185(3) . ?
C15 H15 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 H26 0.9300 . ?
O10 C29 1.332(5) . ?
O10 C30 1.392(5) . ?
C2 C3 1.488(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C28 C29 1.457(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
N2 S1 N3 101.52(11) . . ?
C5 O3 C4 118.7(2) . . ?
C24 O8 C27 119.3(2) . . ?
C4 O2 C3 113.7(2) . . ?
C27 O9 C28 115.9(3) . . ?
C17 N3 S1 105.98(16) . . ?
O7 N4 O6 123.0(2) . . ?
O7 N4 C23 119.0(2) . . ?
O6 N4 C23 117.9(2) . . ?
C18 N2 S1 106.05(16) . . ?
C2 O1 C1 112.1(3) . . ?
O4 N1 O5 124.3(3) . . ?
O4 N1 C10 118.4(3) . . ?
O5 N1 C10 117.1(3) . . ?
O3 C5 C10 117.9(2) . . ?
O3 C5 C6 124.3(2) . . ?
C10 C5 C6 117.8(2) . . ?
C9 C10 C5 121.7(2) . . ?
C9 C10 N1 116.9(2) . . ?
C5 C10 N1 121.3(2) . . ?
N2 C18 C13 126.3(2) . . ?
N2 C18 C17 113.2(2) . . ?
C13 C18 C17 120.5(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 122.6(2) . . ?
C22 C23 N4 116.6(2) . . ?
C24 C23 N4 120.80(19) . . ?
N3 C17 C16 126.5(2) . . ?
N3 C17 C18 113.3(2) . . ?
C16 C17 C18 120.2(2) . . ?
C14 C13 C18 117.4(2) . . ?
C14 C13 C12 124.4(2) . . ?
C18 C13 C12 118.2(2) . . ?
C13 C14 C15 122.1(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C15 C16 C17 117.6(2) . . ?
C15 C16 C19 122.3(2) . . ?
C17 C16 C19 120.2(2) . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 C20 118.9(2) . . ?
C26 C21 C20 122.7(2) . . ?
O8 C24 C25 125.0(2) . . ?
O8 C24 C23 117.9(2) . . ?
C25 C24 C23 117.0(2) . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 118.76(19) . . ?
C9 C8 C11 119.0(2) . . ?
C7 C8 C11 122.2(2) . . ?
C20 C19 C16 179.1(3) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C19 C20 C21 175.7(3) . . ?
C11 C12 C13 174.8(3) . . ?
C16 C15 C14 122.2(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O2 C4 O3 111.5(2) . . ?
O2 C4 H4A 109.3 . . ?
O3 C4 H4A 109.3 . . ?
O2 C4 H4B 109.3 . . ?
O3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C12 C11 C8 176.2(3) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O9 C27 O8 112.8(2) . . ?
O9 C27 H27A 109.0 . . ?
O8 C27 H27A 109.0 . . ?
O9 C27 H27B 109.0 . . ?
O8 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C29 O10 C30 120.2(4) . . ?
O1 C2 C3 110.4(3) . . ?
O1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O2 C3 C2 111.7(3) . . ?
O2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
O9 C28 C29 115.6(3) . . ?
O9 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
O9 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O10 C29 C28 114.4(4) . . ?
O10 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
O10 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N2 S1 N3 C17 0.26(19) . . . . ?
N3 S1 N2 C18 -0.11(18) . . . . ?
C4 O3 C5 C10 177.9(2) . . . . ?
C4 O3 C5 C6 0.5(3) . . . . ?
O3 C5 C10 C9 -174.6(2) . . . . ?
C6 C5 C10 C9 3.0(3) . . . . ?
O3 C5 C10 N1 7.5(3) . . . . ?
C6 C5 C10 N1 -174.9(2) . . . . ?
O4 N1 C10 C9 -142.6(3) . . . . ?
O5 N1 C10 C9 31.9(4) . . . . ?
O4 N1 C10 C5 35.4(4) . . . . ?
O5 N1 C10 C5 -150.1(3) . . . . ?
S1 N2 C18 C13 -178.96(18) . . . . ?
S1 N2 C18 C17 -0.1(2) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C21 C22 C23 N4 -179.2(2) . . . . ?
O7 N4 C23 C22 147.3(3) . . . . ?
O6 N4 C23 C22 -29.8(3) . . . . ?
O7 N4 C23 C24 -33.0(3) . . . . ?
O6 N4 C23 C24 149.9(2) . . . . ?
S1 N3 C17 C16 179.77(19) . . . . ?
S1 N3 C17 C18 -0.3(2) . . . . ?
N2 C18 C17 N3 0.3(3) . . . . ?
C13 C18 C17 N3 179.23(19) . . . . ?
N2 C18 C17 C16 -179.82(19) . . . . ?
C13 C18 C17 C16 -0.8(3) . . . . ?
N2 C18 C13 C14 179.1(2) . . . . ?
C17 C18 C13 C14 0.2(3) . . . . ?
N2 C18 C13 C12 -0.3(3) . . . . ?
C17 C18 C13 C12 -179.15(19) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C15 179.6(2) . . . . ?
N3 C17 C16 C15 -179.1(2) . . . . ?
C18 C17 C16 C15 1.0(3) . . . . ?
N3 C17 C16 C19 0.7(4) . . . . ?
C18 C17 C16 C19 -179.2(2) . . . . ?
O3 C5 C6 C7 176.4(2) . . . . ?
C10 C5 C6 C7 -0.9(3) . . . . ?
C23 C22 C21 C26 -0.6(3) . . . . ?
C23 C22 C21 C20 179.5(2) . . . . ?
C27 O8 C24 C25 6.6(3) . . . . ?
C27 O8 C24 C23 -171.8(2) . . . . ?
C22 C23 C24 O8 177.2(2) . . . . ?
N4 C23 C24 O8 -2.4(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
N4 C23 C24 C25 179.1(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C8 C11 -179.4(2) . . . . ?
C5 C10 C9 C8 -3.2(3) . . . . ?
N1 C10 C9 C8 174.8(2) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C11 C8 C9 C10 -178.6(2) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?
C19 C16 C15 C14 179.7(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C3 O2 C4 O3 72.5(3) . . . . ?
C5 O3 C4 O2 71.2(3) . . . . ?
O8 C24 C25 C26 -177.5(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C28 O9 C27 O8 -63.6(3) . . . . ?
C24 O8 C27 O9 -74.6(3) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
C20 C21 C26 C25 -179.8(3) . . . . ?
C1 O1 C2 C3 179.0(4) . . . . ?
C4 O2 C3 C2 98.8(3) . . . . ?
O1 C2 C3 O2 -59.9(4) . . . . ?
C27 O9 C28 C29 -82.4(4) . . . . ?
C30 O10 C29 C28 -169.9(4) . . . . ?
O9 C28 C29 O10 -56.3(5) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_lida_6
_audit_block_doi                 10.5517/ccdc.csd.cc2bxcj5
_database_code_depnum_ccdc_archive 'CCDC 2172217'
loop_
_audit_author_name
_audit_author_address
'Geng Li'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.11.30 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5622)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            BTH-2N
_chemical_name_systematic        BTH-2N
_chemical_formula_moiety         'C30 H26 N4 O10 S'
_chemical_formula_sum            'C30 H26 N4 O10 S'
_chemical_formula_weight         634.61
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4078(2)
_cell_length_b                   11.95220(19)
_cell_length_c                   12.3521(2)
_cell_angle_alpha                92.5996(14)
_cell_angle_beta                 100.3827(15)
_cell_angle_gamma                113.5545(16)
_cell_volume                     1505.66(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0210
_cell_measurement_theta_min      3.6730
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.319
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -70.00   0.50    0.09    -- -102.00  84.00 -36.00   58
  2  ω    -54.00 -29.00   0.50    0.09    -- -102.00  84.00 -36.00   50
  3  ω    -50.00  14.00   0.50    0.05    --  -46.32  84.00 -36.00  128
  4  ω   -112.00 -33.00   0.50    0.09    -- -102.00 125.00 -60.00  158
  5  ω    -81.00 -55.00   0.50    0.09    -- -102.00  77.00  30.00   52
  6  ω    -58.00 -32.00   0.50    0.09    -- -102.00  61.00  60.00   52
  7  ω    -83.00 -16.00   0.50    0.05    --  -46.32 125.00  60.00  134
  8  ω    -25.00  29.00   0.50    0.05    --  -46.32  19.00-120.00  108
  9  ω    -24.00  62.00   0.50    0.05    --   46.32 -84.00-156.00  172
 10  ω     33.00 105.00   0.50    0.09    --  103.99 -94.00-180.00  144
 11  ω     38.00  70.00   0.50    0.09    --  103.99 -84.00-156.00   64
 12  ω    128.00 176.00   0.50    0.09    --  103.99  15.00 -90.00   96
 13  ω    134.00 160.00   0.50    0.09    --  103.99  61.00-120.00   52
 14  ω     90.00 116.00   0.50    0.09    --  103.99  15.00 -90.00   52
 15  ω     89.00 132.00   0.50    0.09    --  103.99  61.00-120.00   86
 16  ω     85.00 157.00   0.50    0.09    --  103.99  84.00 -36.00  144
 17  ω     62.00 108.00   0.50    0.09    --  103.99 -77.00   0.00   92
 18  ω     39.00 107.00   0.50    0.09    --  103.99-108.00 117.60  136
 19  ω     79.00 107.00   0.50    0.09    --  103.99-106.00 164.63   56
 20  ω     71.00 100.00   0.50    0.09    --  103.99 -94.00 120.00   58
 21  ω     52.00  77.00   0.50    0.09    --  103.99-106.00 164.63   50
 22  ω     31.00  67.00   0.50    0.09    --  103.99 -61.00  60.00   72
 23  ω     31.00  72.00   0.50    0.09    --  103.99 -61.00  90.00   82
 24  ω     31.00 112.00   0.50    0.09    --  103.99-125.00  60.00  162
 25  ω    -16.00  44.00   0.50    0.05    --   46.32 -37.00  30.00  120
 26  ω    -27.00  25.00   0.50    0.05    --   46.32 -19.00 -90.00  104
 27  ω    -59.00 -34.00   0.50    0.05    --  -46.32 -37.00-120.00   50
 28  ω    -92.00 -66.00   0.50    0.05    --  -46.32 -37.00-120.00   52
 29  ω   -137.00 -80.00   0.50    0.09    -- -102.00 -84.00-156.00  114
 30  ω   -175.00 -84.00   0.50    0.09    -- -102.00 -94.00-180.00  182
 31  ω   -168.00-122.00   0.50    0.09    -- -102.00 -30.00-120.00   92
 32  ω   -172.00 -86.00   0.50    0.09    -- -102.00 -94.00 -60.00  172
 33  ω   -162.00-137.00   0.50    0.09    -- -102.00 -15.00 120.00   50
 34  ω   -121.00 -96.00   0.50    0.09    -- -102.00 -15.00 120.00   50
 35  ω   -174.00-124.00   0.50    0.09    -- -102.00 -45.00  60.00  100
 36  ω   -103.00 -34.00   0.50    0.09    -- -102.00  77.00 -60.00  138
 37  ω   -109.00 -80.00   0.50    0.09    -- -102.00 115.00-153.35   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0996619000
_diffrn_orient_matrix_UB_12      0.0538403000
_diffrn_orient_matrix_UB_13      0.0129622000
_diffrn_orient_matrix_UB_21      -0.0129934000
_diffrn_orient_matrix_UB_22      -0.0516289000
_diffrn_orient_matrix_UB_23      0.1113911000
_diffrn_orient_matrix_UB_31      0.1125616000
_diffrn_orient_matrix_UB_32      0.1206125000
_diffrn_orient_matrix_UB_33      0.0614698000
_diffrn_oxdiff_digest_frames     
;
01d0f4b0fbfc456002777097e3f4cf620d00056972e
;
_diffrn_oxdiff_digest_hkl        
;
01b537793d7490e414a3aa86dbbdc508e81b3b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5198
_reflns_number_total             6030
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.452
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      0.956
_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)+(0.1125P)²+0.4589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1723
_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:
 C7(H01A,H01B), C8(H01E,H01F), C9(H01G,H01H), C27(H01C,H01D), C28(H01I,H01J),
 C29(H01K,H01L)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H00N), C4(H00S), C6(H00J), C17(H00W), C18(H00U), C22(H00Z), C23(H00Y),
 C26(H00M)
2.c Idealised Me refined as rotating group:
 C10(H01M,H01N,H01O), C30(H01P,H01Q,H01R)
;
_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
S001 S 0.16366(6) 0.88628(5) 0.35515(5) 0.0681(2) Uani 1 1 d . . . . .
O1 O -0.36774(13) 0.34516(15) 0.80997(12) 0.0606(4) Uani 1 1 d . . . . .
O2 O -0.30425(16) 0.30344(17) 0.98703(13) 0.0721(4) Uani 1 1 d . . . . .
O3 O -0.5353(2) 0.1862(2) 1.06729(15) 0.0935(6) Uani 1 1 d . . . . .
O4 O -0.4080(2) 0.5398(2) 0.7463(3) 0.1174(9) Uani 1 1 d . . . . .
O5 O -0.3659(2) 0.5630(2) 0.5824(2) 0.1112(8) Uani 1 1 d . . . . .
O6 O 1.14089(18) 1.1513(2) 0.44773(15) 0.0886(6) Uani 1 1 d . . . . .
O7 O 1.20403(18) 1.1493(2) 0.29554(18) 0.0940(6) Uani 1 1 d . . . . .
O8 O 1.08327(14) 1.23945(13) 0.14795(11) 0.0584(4) Uani 1 1 d . . . . .
O9 O 1.01885(18) 1.22419(16) -0.04399(12) 0.0716(4) Uani 1 1 d . . . . .
O10 O 1.1603(3) 1.2726(3) -0.2200(2) 0.1378(12) Uani 1 1 d . . . . .
N1 N -0.35014(19) 0.53057(18) 0.6749(2) 0.0719(5) Uani 1 1 d . . . . .
N2 N 0.14112(16) 0.79208(16) 0.44582(15) 0.0561(4) Uani 1 1 d . . . . .
N3 N 0.31065(17) 0.91313(16) 0.34506(15) 0.0576(4) Uani 1 1 d . . . . .
N4 N 1.12191(16) 1.14502(16) 0.34705(15) 0.0579(4) Uani 1 1 d . . . . .
C1 C -0.24502(17) 0.48947(16) 0.70454(16) 0.0478(4) Uani 1 1 d . . . . .
C2 C -0.25287(17) 0.40219(17) 0.77700(14) 0.0466(4) Uani 1 1 d . . . . .
C3 C -0.14440(19) 0.37535(18) 0.80738(15) 0.0510(4) Uani 1 1 d . . . . .
H00N H -0.146290 0.318472 0.856732 0.061 Uiso 1 1 calc R . . . .
C4 C -0.03457(19) 0.43189(18) 0.76533(16) 0.0508(4) Uani 1 1 d . . . . .
H00S H 0.037164 0.413198 0.787324 0.061 Uiso 1 1 calc R . . . .
C5 C -0.02845(17) 0.51657(16) 0.69048(15) 0.0471(4) Uani 1 1 d . . . . .
C6 C -0.13607(19) 0.54388(16) 0.65920(15) 0.0494(4) Uani 1 1 d . . . . .
H00J H -0.135088 0.598643 0.607865 0.059 Uiso 1 1 calc R . . . .
C7 C -0.3792(2) 0.2528(2) 0.88125(17) 0.0629(5) Uani 1 1 d . . . . .
H01A H -0.470267 0.209173 0.885109 0.076 Uiso 1 1 calc R . . . .
H01B H -0.350983 0.193973 0.850781 0.076 Uiso 1 1 calc R . . . .
C8 C -0.3568(3) 0.3686(3) 1.0493(2) 0.0837(8) Uani 1 1 d . . . . .
H01E H -0.414062 0.393917 0.998396 0.100 Uiso 1 1 calc R . . . .
H01F H -0.285668 0.442260 1.091555 0.100 Uiso 1 1 calc R . . . .
C9 C -0.4313(3) 0.2931(3) 1.1263(2) 0.0847(8) Uani 1 1 d . . . . .
H01G H -0.373479 0.270755 1.179677 0.102 Uiso 1 1 calc R . . . .
H01H H -0.465129 0.340660 1.166656 0.102 Uiso 1 1 calc R . . . .
C10 C -0.6086(4) 0.1109(4) 1.1370(3) 0.1194(13) Uani 1 1 d . . . . .
H01M H -0.683000 0.042924 1.092677 0.179 Uiso 1 1 calc GR . . . .
H01N H -0.637851 0.157980 1.181677 0.179 Uiso 1 1 calc GR . . . .
H01O H -0.554762 0.080259 1.184389 0.179 Uiso 1 1 calc GR . . . .
C11 C 0.08485(19) 0.57593(18) 0.64492(16) 0.0529(4) Uani 1 1 d . . . . .
C12 C 0.17567(19) 0.62991(18) 0.60425(16) 0.0532(4) Uani 1 1 d . . . . .
C13 C 0.27683(18) 0.69834(17) 0.54977(14) 0.0480(4) Uani 1 1 d . . . . .
C14 C 0.25178(17) 0.77634(16) 0.47280(14) 0.0450(4) Uani 1 1 d . . . . .
C15 C 0.34938(17) 0.84600(16) 0.41464(14) 0.0456(4) Uani 1 1 d . . . . .
C16 C 0.47350(17) 0.83906(17) 0.43374(15) 0.0486(4) Uani 1 1 d . . . . .
C17 C 0.49404(18) 0.7634(2) 0.50806(16) 0.0554(5) Uani 1 1 d . . . . .
H00W H 0.574209 0.757715 0.521624 0.067 Uiso 1 1 calc R . . . .
C18 C 0.39681(19) 0.6937(2) 0.56490(16) 0.0539(4) Uani 1 1 d . . . . .
H00U H 0.415029 0.643115 0.614029 0.065 Uiso 1 1 calc R . . . .
C19 C 0.57183(19) 0.90936(19) 0.37665(16) 0.0547(5) Uani 1 1 d . . . . .
C20 C 0.65491(19) 0.96776(19) 0.32962(17) 0.0557(5) Uani 1 1 d . . . . .
C21 C 0.76112(18) 1.03662(17) 0.27938(16) 0.0508(4) Uani 1 1 d . . . . .
C22 C 0.7426(2) 1.0819(2) 0.17848(18) 0.0596(5) Uani 1 1 d . . . . .
H00Z H 0.658107 1.067046 0.141707 0.071 Uiso 1 1 calc R . . . .
C23 C 0.8472(2) 1.1483(2) 0.13191(17) 0.0579(5) Uani 1 1 d . . . . .
H00Y H 0.832228 1.177321 0.064502 0.069 Uiso 1 1 calc R . . . .
C24 C 0.97416(18) 1.17196(16) 0.18506(14) 0.0464(4) Uani 1 1 d . . . . .
C25 C 0.99137(17) 1.12549(15) 0.28544(14) 0.0438(4) Uani 1 1 d . . . . .
C26 C 0.88739(18) 1.05995(16) 0.33294(15) 0.0474(4) Uani 1 1 d . . . . .
H00M H 0.902460 1.031678 0.400717 0.057 Uiso 1 1 calc R . . . .
C27 C 1.0715(3) 1.3021(2) 0.05368(17) 0.0632(5) Uani 1 1 d . . . . .
H01C H 1.016661 1.345012 0.062404 0.076 Uiso 1 1 calc R . . . .
H01D H 1.157447 1.363225 0.050452 0.076 Uiso 1 1 calc R . . . .
C28 C 1.0936(4) 1.1611(3) -0.0736(2) 0.0928(9) Uani 1 1 d . . . . .
H01I H 1.034851 1.086599 -0.122974 0.111 Uiso 1 1 calc R . . . .
H01J H 1.131040 1.136563 -0.006916 0.111 Uiso 1 1 calc R . . . .
C29 C 1.1996(3) 1.2316(4) -0.1275(3) 0.0980(10) Uani 1 1 d . . . . .
H01K H 1.263631 1.301487 -0.075249 0.118 Uiso 1 1 calc R . . . .
H01L H 1.242798 1.180110 -0.145598 0.118 Uiso 1 1 calc R . . . .
C30 C 1.2477(5) 1.3237(4) -0.2884(4) 0.1324(16) Uani 1 1 d . . . . .
H01P H 1.211008 1.362071 -0.343072 0.199 Uiso 1 1 calc GR . . . .
H01Q H 1.263461 1.259977 -0.324863 0.199 Uiso 1 1 calc GR . . . .
H01R H 1.328802 1.384055 -0.244445 0.199 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 N2 1.6047(19) . ?
S001 N3 1.6060(19) . ?
O1 C2 1.361(2) . ?
O1 C7 1.423(3) . ?
O2 C7 1.384(3) . ?
O2 C8 1.429(3) . ?
O3 C9 1.401(4) . ?
O3 C10 1.407(3) . ?
O4 N1 1.218(3) . ?
O5 N1 1.229(3) . ?
O6 N4 1.217(2) . ?
O7 N4 1.210(2) . ?
O8 C24 1.359(2) . ?
O8 C27 1.428(2) . ?
O9 C27 1.369(3) . ?
O9 C28 1.425(3) . ?
O10 C29 1.338(4) . ?
O10 C30 1.394(4) . ?
N1 C1 1.464(3) . ?
N2 C14 1.336(2) . ?
N3 C15 1.337(3) . ?
N4 C25 1.466(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.385(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.373(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.387(3) . ?
C5 C11 1.434(2) . ?
C8 C9 1.482(4) . ?
C11 C12 1.194(3) . ?
C12 C13 1.425(2) . ?
C13 C14 1.432(3) . ?
C13 C18 1.372(3) . ?
C14 C15 1.432(2) . ?
C15 C16 1.429(3) . ?
C16 C17 1.372(3) . ?
C16 C19 1.431(2) . ?
C17 C18 1.419(3) . ?
C19 C20 1.195(3) . ?
C20 C21 1.432(2) . ?
C21 C22 1.396(3) . ?
C21 C26 1.382(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.395(2) . ?
C25 C26 1.384(2) . ?
C28 C29 1.464(5) . ?

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
N2 S001 N3 101.45(9) . . ?
C2 O1 C7 118.83(17) . . ?
C7 O2 C8 113.8(2) . . ?
C9 O3 C10 112.5(2) . . ?
C24 O8 C27 119.31(17) . . ?
C27 O9 C28 116.1(2) . . ?
C29 O10 C30 119.6(3) . . ?
O4 N1 O5 124.7(2) . . ?
O4 N1 C1 117.9(2) . . ?
O5 N1 C1 117.1(2) . . ?
C14 N2 S001 106.16(13) . . ?
C15 N3 S001 105.96(13) . . ?
O6 N4 C25 118.17(17) . . ?
O7 N4 O6 123.0(2) . . ?
O7 N4 C25 118.72(18) . . ?
C2 C1 N1 121.51(18) . . ?
C6 C1 N1 116.81(18) . . ?
C6 C1 C2 121.66(17) . . ?
O1 C2 C1 117.94(17) . . ?
O1 C2 C3 124.26(17) . . ?
C3 C2 C1 117.74(16) . . ?
C4 C3 C2 120.76(18) . . ?
C3 C4 C5 121.33(18) . . ?
C4 C5 C11 122.23(18) . . ?
C6 C5 C4 118.51(16) . . ?
C6 C5 C11 119.26(18) . . ?
C1 C6 C5 119.90(17) . . ?
O2 C7 O1 111.33(18) . . ?
O2 C8 C9 112.3(2) . . ?
O3 C9 C8 110.4(2) . . ?
C12 C11 C5 175.9(2) . . ?
C11 C12 C13 174.9(2) . . ?
C12 C13 C14 118.17(17) . . ?
C18 C13 C12 124.44(18) . . ?
C18 C13 C14 117.38(16) . . ?
N2 C14 C13 126.35(16) . . ?
N2 C14 C15 113.12(17) . . ?
C13 C14 C15 120.53(16) . . ?
N3 C15 C14 113.32(16) . . ?
N3 C15 C16 126.53(17) . . ?
C16 C15 C14 120.15(17) . . ?
C15 C16 C19 120.39(18) . . ?
C17 C16 C15 117.70(16) . . ?
C17 C16 C19 121.91(18) . . ?
C16 C17 C18 122.06(18) . . ?
C13 C18 C17 122.17(19) . . ?
C20 C19 C16 179.3(2) . . ?
C19 C20 C21 175.9(2) . . ?
C22 C21 C20 122.71(18) . . ?
C26 C21 C20 118.87(18) . . ?
C26 C21 C22 118.42(17) . . ?
C23 C22 C21 121.45(19) . . ?
C22 C23 C24 120.47(18) . . ?
O8 C24 C23 124.85(17) . . ?
O8 C24 C25 117.58(16) . . ?
C23 C24 C25 117.55(16) . . ?
C24 C25 N4 121.38(16) . . ?
C26 C25 N4 116.33(16) . . ?
C26 C25 C24 122.28(17) . . ?
C21 C26 C25 119.81(17) . . ?
O9 C27 O8 112.69(17) . . ?
O9 C28 C29 115.2(2) . . ?
O10 C29 C28 114.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.699
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_211022a_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2j3wvd
_database_code_depnum_ccdc_archive 'CCDC 2327444'
loop_
_audit_author_name
_audit_author_address
'Geng Li'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N4 O10 S'
_chemical_formula_weight         634.61

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                   11.4076(5)
_cell_length_b                   11.9590(5)
_cell_length_c                   12.3522(6)
_cell_angle_alpha                92.643(2)
_cell_angle_beta                 100.271(2)
_cell_angle_gamma                113.6630(10)
_cell_volume                     1505.71(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(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    1.400
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_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      273(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            15648
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7252
_reflns_number_gt                5128
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1444P)²+0.8267P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7252
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.2258
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.959
_refine_ls_shift/su_mean         0.002

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
C1 C -0.6084(5) 0.1113(6) 1.1365(5) 0.121(2) Uani 1 1 d . . . . .
H1A H -0.5530 0.0844 1.1862 0.181 Uiso 1 1 calc R U . . .
H1B H -0.6800 0.0409 1.0922 0.181 Uiso 1 1 calc R U . . .
H1C H -0.6420 0.1565 1.1786 0.181 Uiso 1 1 calc R U . . .
C2 C -0.4316(5) 0.2937(4) 1.1260(3) 0.0817(12) Uani 1 1 d . . . . .
H2A H -0.3746 0.2711 1.1798 0.098 Uiso 1 1 calc R U . . .
H2B H -0.4655 0.3416 1.1660 0.098 Uiso 1 1 calc R U . . .
C3 C -0.3557(5) 0.3690(4) 1.0494(3) 0.0805(11) Uani 1 1 d . . . . .
H3A H -0.4121 0.3951 0.9986 0.097 Uiso 1 1 calc R U . . .
H3B H -0.2842 0.4422 1.0920 0.097 Uiso 1 1 calc R U . . .
C4 C -0.3789(3) 0.2522(3) 0.8813(3) 0.0615(8) Uani 1 1 d . . . . .
H4A H -0.4700 0.2082 0.8852 0.074 Uiso 1 1 calc R U . . .
H4B H -0.3503 0.1936 0.8509 0.074 Uiso 1 1 calc R U . . .
C5 C -0.2529(2) 0.4020(2) 0.7773(2) 0.0415(6) Uani 1 1 d . . . . .
C6 C -0.2455(3) 0.4888(2) 0.7049(2) 0.0430(6) Uani 1 1 d . . . . .
C7 C -0.1370(3) 0.5437(2) 0.6596(2) 0.0462(6) Uani 1 1 d . . . . .
H7 H -0.1362 0.5985 0.6084 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0291(3) 0.5168(2) 0.6907(2) 0.0424(6) Uani 1 1 d . . . . .
C9 C -0.0350(3) 0.4319(3) 0.7652(2) 0.0464(6) Uani 1 1 d . . . . .
H9 H 0.0366 0.4130 0.7868 0.056 Uiso 1 1 calc R U . . .
C10 C -0.1447(3) 0.3758(3) 0.8069(2) 0.0468(6) Uani 1 1 d . . . . .
H10 H -0.1466 0.3189 0.8562 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0842(3) 0.5765(3) 0.6446(2) 0.0490(6) Uani 1 1 d . . . . .
C12 C 0.1752(3) 0.6301(3) 0.6043(2) 0.0487(6) Uani 1 1 d . . . . .
C13 C 0.2768(3) 0.6986(3) 0.5498(2) 0.0442(6) Uani 1 1 d . . . . .
C14 C 0.2519(2) 0.7757(2) 0.4730(2) 0.0406(5) Uani 1 1 d . . . . .
C15 C 0.3502(3) 0.8458(2) 0.4150(2) 0.0420(6) Uani 1 1 d . . . . .
C16 C 0.4740(2) 0.8388(2) 0.4344(2) 0.0437(6) Uani 1 1 d . . . . .
C17 C 0.4941(3) 0.7636(3) 0.5085(2) 0.0519(7) Uani 1 1 d . . . . .
H17 H 0.5743 0.7579 0.5220 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3963(3) 0.6936(3) 0.5656(2) 0.0501(7) Uani 1 1 d . . . . .
H18 H 0.4142 0.6431 0.6149 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5726(3) 0.9089(3) 0.3766(2) 0.0506(7) Uani 1 1 d . . . . .
C20 C 0.6550(3) 0.9676(3) 0.3301(3) 0.0518(7) Uani 1 1 d . . . . .
C21 C 0.7609(3) 1.0366(3) 0.2792(2) 0.0471(6) Uani 1 1 d . . . . .
C22 C 0.7428(3) 1.0821(3) 0.1787(3) 0.0561(7) Uani 1 1 d . . . . .
H22 H 0.6583 1.0675 0.1422 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8472(3) 1.1483(3) 0.1320(2) 0.0540(7) Uani 1 1 d . . . . .
H23 H 0.8322 1.1772 0.0646 0.065 Uiso 1 1 calc R U . . .
C24 C 0.9740(2) 1.1719(2) 0.1846(2) 0.0408(5) Uani 1 1 d . . . . .
C25 C 0.9909(2) 1.1248(2) 0.2848(2) 0.0396(5) Uani 1 1 d . . . . .
C26 C 0.8869(3) 1.0591(2) 0.3321(2) 0.0442(6) Uani 1 1 d . . . . .
H26 H 0.9017 1.0301 0.3995 0.053 Uiso 1 1 calc R U . . .
C27 C 1.0718(4) 1.3020(3) 0.0535(3) 0.0582(8) Uani 1 1 d . . . . .
H27A H 1.0172 1.3449 0.0626 0.070 Uiso 1 1 calc R U . . .
H27B H 1.1580 1.3631 0.0505 0.070 Uiso 1 1 calc R U . . .
C28 C 1.0927(6) 1.1609(4) -0.0745(3) 0.0878(13) Uani 1 1 d . . . . .
H28A H 1.0333 1.0865 -0.1238 0.105 Uiso 1 1 calc R U . . .
H28B H 1.1306 1.1364 -0.0082 0.105 Uiso 1 1 calc R U . . .
C29 C 1.1981(5) 1.2318(5) -0.1292(4) 0.0957(14) Uani 1 1 d . . . . .
H29A H 1.2622 1.3018 -0.0771 0.115 Uiso 1 1 calc R U . . .
H29B H 1.2414 1.1806 -0.1475 0.115 Uiso 1 1 calc R U . . .
C30 C 1.2455(7) 1.3232(6) -0.2906(6) 0.129(2) Uani 1 1 d . . . . .
H30A H 1.3296 1.3784 -0.2470 0.193 Uiso 1 1 calc R U . . .
H30B H 1.2115 1.3676 -0.3404 0.193 Uiso 1 1 calc R U . . .
H30C H 1.2543 1.2585 -0.3325 0.193 Uiso 1 1 calc R U . . .
N1 N -0.3508(3) 0.5297(3) 0.6768(3) 0.0693(8) Uani 1 1 d . . . . .
N2 N 0.1416(2) 0.7922(2) 0.4460(2) 0.0531(6) Uani 1 1 d . . . . .
N3 N 0.3119(2) 0.9128(2) 0.3463(2) 0.0529(6) Uani 1 1 d . . . . .
N4 N 1.1215(2) 1.1442(2) 0.3455(2) 0.0541(6) Uani 1 1 d . . . . .
O1 O -0.5352(3) 0.1876(3) 1.0669(2) 0.0934(10) Uani 1 1 d . . . . .
O2 O -0.3038(2) 0.3038(3) 0.98706(19) 0.0690(7) Uani 1 1 d . . . . .
O3 O -0.36733(19) 0.3447(2) 0.81042(18) 0.0572(6) Uani 1 1 d . . . . .
O4 O -0.4082(4) 0.5389(4) 0.7475(4) 0.1165(13) Uani 1 1 d . . . . .
O5 O -0.3666(4) 0.5619(4) 0.5842(3) 0.1151(13) Uani 1 1 d . . . . .
O6 O 1.1409(3) 1.1512(3) 0.4462(2) 0.0872(9) Uani 1 1 d . . . . .
O7 O 1.2020(3) 1.1468(4) 0.2935(3) 0.0949(10) Uani 1 1 d . . . . .
O8 O 1.0831(2) 1.2386(2) 0.14734(16) 0.0532(5) Uani 1 1 d . . . . .
O9 O 1.0192(3) 1.2247(2) -0.04419(18) 0.0675(7) Uani 1 1 d . . . . .
O10 O 1.1600(4) 1.2727(5) -0.2208(3) 0.1358(17) Uani 1 1 d . . . . .
S1 S 0.16462(9) 0.88632(8) 0.35569(8) 0.0651(3) Uani 1 1 d . . . . .


_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
C1 O1 1.409(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.394(5) . ?
C2 C3 1.484(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.424(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.387(4) . ?
C4 O3 1.421(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O3 1.356(3) . ?
C5 C10 1.385(4) . ?
C5 C6 1.388(4) . ?
C6 C7 1.380(4) . ?
C6 N1 1.463(4) . ?
C7 C8 1.387(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(4) . ?
C8 C11 1.437(4) . ?
C9 C10 1.368(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.190(4) . ?
C12 C13 1.426(3) . ?
C13 C18 1.369(4) . ?
C13 C14 1.424(4) . ?
C14 N2 1.338(3) . ?
C14 C15 1.435(3) . ?
C15 N3 1.329(4) . ?
C15 C16 1.426(4) . ?
C16 C17 1.366(4) . ?
C16 C19 1.435(4) . ?
C17 C18 1.424(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.186(4) . ?
C20 C21 1.433(4) . ?
C21 C26 1.380(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 O8 1.356(3) . ?
C24 C25 1.398(4) . ?
C25 C26 1.381(3) . ?
C25 N4 1.464(4) . ?
C26 H26 0.9300 . ?
C27 O9 1.366(4) . ?
C27 O8 1.428(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O9 1.422(5) . ?
C28 C29 1.465(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O10 1.325(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O10 1.390(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 O4 1.206(4) . ?
N1 O5 1.230(5) . ?
N2 S1 1.601(3) . ?
N3 S1 1.607(3) . ?
N4 O7 1.203(3) . ?
N4 O6 1.216(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 110.3(3) . . ?
O1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O2 C3 C2 112.6(4) . . ?
O2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
O2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O2 C4 O3 110.8(3) . . ?
O2 C4 H4A 109.5 . . ?
O3 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O3 C5 C10 124.3(3) . . ?
O3 C5 C6 118.0(2) . . ?
C10 C5 C6 117.6(2) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 N1 117.1(3) . . ?
C5 C6 N1 121.1(3) . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 C11 119.2(3) . . ?
C9 C8 C11 122.1(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
C12 C11 C8 176.4(3) . . ?
C11 C12 C13 174.8(3) . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 C12 124.1(3) . . ?
C14 C13 C12 118.1(3) . . ?
N2 C14 C13 126.6(2) . . ?
N2 C14 C15 112.9(2) . . ?
C13 C14 C15 120.5(2) . . ?
N3 C15 C16 126.8(2) . . ?
N3 C15 C14 113.1(2) . . ?
C16 C15 C14 120.1(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C19 122.0(3) . . ?
C15 C16 C19 120.2(3) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 121.8(3) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C16 179.2(3) . . ?
C19 C20 C21 176.1(3) . . ?
C26 C21 C22 118.3(2) . . ?
C26 C21 C20 118.5(3) . . ?
C22 C21 C20 123.2(3) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O8 C24 C23 125.1(2) . . ?
O8 C24 C25 117.5(2) . . ?
C23 C24 C25 117.3(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 N4 116.7(2) . . ?
C24 C25 N4 121.0(2) . . ?
C21 C26 C25 119.9(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O9 C27 O8 112.6(3) . . ?
O9 C27 H27A 109.1 . . ?
O8 C27 H27A 109.1 . . ?
O9 C27 H27B 109.1 . . ?
O8 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O9 C28 C29 114.7(4) . . ?
O9 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
O9 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O10 C29 C28 114.9(4) . . ?
O10 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
O10 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 N1 O5 124.7(3) . . ?
O4 N1 C6 118.6(3) . . ?
O5 N1 C6 116.4(3) . . ?
C14 N2 S1 106.35(19) . . ?
C15 N3 S1 106.44(19) . . ?
O7 N4 O6 123.4(3) . . ?
O7 N4 C25 118.6(3) . . ?
O6 N4 C25 118.0(2) . . ?
C2 O1 C1 112.4(4) . . ?
C4 O2 C3 114.2(3) . . ?
C5 O3 C4 119.0(2) . . ?
C24 O8 C27 119.2(2) . . ?
C27 O9 C28 116.4(3) . . ?
C29 O10 C30 120.7(5) . . ?
N2 S1 N3 101.16(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23 O9 0.93 2.61 3.113(4) 114.6 .
C10 H10 O2 0.93 2.58 3.058(4) 112.3 .
C4 H4A O1 0.97 2.48 3.090(4) 120.7 .
C1 H1C O7 0.96 2.44 3.282(6) 146.6 1_346
C1 H1C O7 0.96 2.44 3.282(6) 146.6 1_346
C4 H4A O1 0.97 2.48 3.090(4) 120.7 .
C10 H10 O2 0.93 2.58 3.058(4) 112.3 .
C23 H23 O2 0.93 2.66 3.378(4) 134.0 1_664
C23 H23 O9 0.93 2.61 3.113(4) 114.6 .

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_lg-2_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2j3t6p
_database_code_depnum_ccdc_archive 'CCDC 2327362'
loop_
_audit_author_name
_audit_author_address
'Geng Li'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N4 O10 S'
_chemical_formula_sum            'C30 H26 N4 O10 S'
_chemical_formula_weight         634.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3944(7)
_cell_length_b                   11.9308(8)
_cell_length_c                   12.3382(7)
_cell_angle_alpha                92.546(5)
_cell_angle_beta                 100.445(5)
_cell_angle_gamma                113.502(6)
_cell_volume                     1499.96(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1360
_cell_measurement_theta_min      1.6900
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17561
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.968
_diffrn_reflns_theta_min         1.693
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  63.00   0.50    0.07    --   -6.59  57.00   0.00  164
  2  ω     -7.00  73.00   0.50    0.07    --    3.62  59.00-155.00  160
  3  ω    -18.00  22.00   0.50    0.07    --   -6.59 -99.00 -90.00   80
  4  ω    -18.00  27.00   0.50    0.07    --   -6.59 -99.00  60.00   90
  5  ω    -66.00  14.00   0.50    0.07    --    3.62 -59.00  64.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0499823000
_diffrn_orient_matrix_UB_12      -0.0302976000
_diffrn_orient_matrix_UB_13      0.0289048000
_diffrn_orient_matrix_UB_21      -0.0123902000
_diffrn_orient_matrix_UB_22      -0.0574662000
_diffrn_orient_matrix_UB_23      -0.0293187000
_diffrn_orient_matrix_UB_31      0.0467359000
_diffrn_orient_matrix_UB_32      -0.0073538000
_diffrn_orient_matrix_UB_33      0.0421939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3269
_reflns_number_total             7215
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.820
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2887
_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:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C10(H10), C13(H13), C14(H14), C22(H22), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16361(12) 0.88656(11) 0.35484(10) 0.0692(4) Uani 1 1 d . . . . .
O1 O 1.1410(3) 1.1516(4) 0.4485(2) 0.0877(10) Uani 1 1 d . . . . .
O2 O 1.2051(3) 1.1510(4) 0.2954(3) 0.0963(12) Uani 1 1 d . . . . .
O3 O 1.0829(3) 1.2395(3) 0.14786(19) 0.0590(7) Uani 1 1 d . . . . .
O4 O 1.0202(3) 1.2246(3) -0.0439(2) 0.0754(9) Uani 1 1 d . . . . .
O5 O 1.1627(5) 1.2741(6) -0.2187(4) 0.141(2) Uani 1 1 d . . . . .
O6 O -0.3658(4) 0.5640(4) 0.5825(3) 0.1086(13) Uani 1 1 d . . . . .
O7 O -0.4084(4) 0.5397(4) 0.7450(4) 0.1159(15) Uani 1 1 d . . . . .
O8 O -0.3681(3) 0.3458(3) 0.8101(2) 0.0615(7) Uani 1 1 d . . . . .
O9 O -0.3051(3) 0.3031(3) 0.9867(2) 0.0720(8) Uani 1 1 d . . . . .
O10 O -0.5352(4) 0.1864(4) 1.0674(3) 0.0948(11) Uani 1 1 d . . . . .
N1 N 0.3099(3) 0.9130(3) 0.3439(3) 0.0583(8) Uani 1 1 d . . . . .
N2 N 0.1409(3) 0.7920(3) 0.4452(2) 0.0564(8) Uani 1 1 d . . . . .
N3 N 1.1224(3) 1.1460(3) 0.3472(3) 0.0571(8) Uani 1 1 d . . . . .
N4 N -0.3507(4) 0.5300(4) 0.6737(4) 0.0721(10) Uani 1 1 d . . . . .
C1 C 0.4739(3) 0.8395(3) 0.4336(3) 0.0486(8) Uani 1 1 d . . . . .
C2 C 0.3493(3) 0.8461(3) 0.4144(2) 0.0441(8) Uani 1 1 d . . . . .
C3 C 0.2513(3) 0.7766(3) 0.4721(3) 0.0447(8) Uani 1 1 d . . . . .
C4 C 0.2766(3) 0.6988(3) 0.5495(2) 0.0470(8) Uani 1 1 d . . . . .
C5 C 0.3972(4) 0.6942(4) 0.5642(3) 0.0538(9) Uani 1 1 d . . . . .
H5 H 0.415299 0.643132 0.613102 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4938(4) 0.7634(4) 0.5084(3) 0.0544(9) Uani 1 1 d . . . . .
H6 H 0.574067 0.757603 0.522513 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5723(4) 0.9107(4) 0.3766(3) 0.0530(9) Uani 1 1 d . . . . .
C8 C 0.6547(4) 0.9677(4) 0.3303(3) 0.0533(9) Uani 1 1 d . . . . .
C9 C 0.7615(4) 1.0368(3) 0.2794(3) 0.0507(8) Uani 1 1 d . . . . .
C10 C 0.8876(3) 1.0605(3) 0.3330(3) 0.0475(8) Uani 1 1 d . . . . .
H10 H 0.902666 1.032494 0.401005 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9915(3) 1.1258(3) 0.2859(3) 0.0435(8) Uani 1 1 d . . . . .
C12 C 0.9742(4) 1.1730(3) 0.1853(3) 0.0462(8) Uani 1 1 d . . . . .
C13 C 0.8473(4) 1.1483(4) 0.1324(3) 0.0572(9) Uani 1 1 d . . . . .
H13 H 0.831989 1.176883 0.064684 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7431(4) 1.0819(4) 0.1786(3) 0.0587(10) Uani 1 1 d . . . . .
H14 H 0.658515 1.066882 0.141551 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0702(5) 1.3011(4) 0.0532(3) 0.0622(10) Uani 1 1 d . . . . .
H15A H 1.013830 1.342680 0.061254 0.075 Uiso 1 1 calc R U . . .
H15B H 1.155772 1.363549 0.050515 0.075 Uiso 1 1 calc R U . . .
C16 C 1.0973(7) 1.1638(6) -0.0719(4) 0.102(2) Uani 1 1 d . . . . .
H16A H 1.039366 1.087287 -0.119119 0.122 Uiso 1 1 calc R U . . .
H16B H 1.136998 1.142536 -0.004148 0.122 Uiso 1 1 calc R U . . .
C17 C 1.2004(7) 1.2324(7) -0.1279(5) 0.105(2) Uani 1 1 d . . . . .
H17A H 1.266176 1.301832 -0.076111 0.126 Uiso 1 1 calc R U . . .
H17B H 1.241937 1.179636 -0.147077 0.126 Uiso 1 1 calc R U . . .
C18 C 1.2484(8) 1.3244(7) -0.2881(6) 0.131(3) Uani 1 1 d . . . . .
H18A H 1.211177 1.363229 -0.342216 0.197 Uiso 1 1 calc R U . . .
H18B H 1.263029 1.260304 -0.325214 0.197 Uiso 1 1 calc R U . . .
H18C H 1.330259 1.384555 -0.244759 0.197 Uiso 1 1 calc R U . . .
C19 C 0.1755(4) 0.6296(4) 0.6040(3) 0.0517(8) Uani 1 1 d . . . . .
C20 C 0.0842(4) 0.5766(4) 0.6444(3) 0.0526(9) Uani 1 1 d . . . . .
C21 C -0.0283(3) 0.5170(3) 0.6900(3) 0.0454(8) Uani 1 1 d . . . . .
C22 C -0.1366(4) 0.5436(3) 0.6589(3) 0.0476(8) Uani 1 1 d . . . . .
H22 H -0.135945 0.598239 0.607355 0.057 Uiso 1 1 calc R U . . .
C23 C -0.2445(3) 0.4899(3) 0.7038(3) 0.0471(8) Uani 1 1 d . . . . .
C24 C -0.2527(3) 0.4028(3) 0.7772(3) 0.0472(8) Uani 1 1 d . . . . .
C25 C -0.1448(4) 0.3754(3) 0.8071(3) 0.0496(8) Uani 1 1 d . . . . .
H25 H -0.147163 0.317961 0.856109 0.060 Uiso 1 1 calc R U . . .
C26 C -0.0341(4) 0.4321(4) 0.7653(3) 0.0501(8) Uani 1 1 d . . . . .
H26 H 0.037791 0.413379 0.787647 0.060 Uiso 1 1 calc R U . . .
C27 C -0.3794(4) 0.2525(4) 0.8810(3) 0.0650(11) Uani 1 1 d . . . . .
H27A H -0.470614 0.208261 0.884460 0.078 Uiso 1 1 calc R U . . .
H27B H -0.350457 0.194185 0.850431 0.078 Uiso 1 1 calc R U . . .
C28 C -0.3577(6) 0.3683(5) 1.0490(3) 0.0816(14) Uani 1 1 d . . . . .
H28A H -0.415466 0.393333 0.998137 0.098 Uiso 1 1 calc R U . . .
H28B H -0.286603 0.442164 1.091149 0.098 Uiso 1 1 calc R U . . .
C29 C -0.4313(6) 0.2927(5) 1.1261(4) 0.0860(15) Uani 1 1 d . . . . .
H29A H -0.373128 0.270074 1.179114 0.103 Uiso 1 1 calc R U . . .
H29B H -0.464836 0.340232 1.167023 0.103 Uiso 1 1 calc R U . . .
C30 C -0.6077(7) 0.1107(7) 1.1376(5) 0.123(2) Uani 1 1 d . . . . .
H30A H -0.677990 0.038988 1.093758 0.184 Uiso 1 1 calc R U . . .
H30B H -0.643109 0.155618 1.178109 0.184 Uiso 1 1 calc R U . . .
H30C H -0.551360 0.085826 1.188943 0.184 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 1.600(3) . ?
S1 N2 1.602(3) . ?
O1 N3 1.224(4) . ?
O2 N3 1.215(4) . ?
O3 C12 1.354(4) . ?
O3 C15 1.423(4) . ?
O4 C15 1.354(5) . ?
O4 C16 1.419(6) . ?
O5 C17 1.316(6) . ?
O5 C18 1.389(6) . ?
O6 N4 1.220(5) . ?
O7 N4 1.217(5) . ?
O8 C24 1.363(4) . ?
O8 C27 1.425(5) . ?
O9 C27 1.380(5) . ?
O9 C28 1.428(5) . ?
O10 C29 1.394(6) . ?
O10 C30 1.408(6) . ?
N1 C2 1.342(4) . ?
N2 C3 1.329(4) . ?
N3 C11 1.464(5) . ?
N4 C23 1.464(5) . ?
C1 C2 1.431(5) . ?
C1 C6 1.375(5) . ?
C1 C7 1.433(5) . ?
C2 C3 1.430(4) . ?
C3 C4 1.432(5) . ?
C4 C5 1.376(5) . ?
C4 C19 1.426(5) . ?
C5 C6 1.403(5) . ?
C7 C8 1.178(5) . ?
C8 C9 1.441(5) . ?
C9 C10 1.377(5) . ?
C9 C14 1.391(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.399(4) . ?
C12 C13 1.380(5) . ?
C13 C14 1.378(5) . ?
C16 C17 1.451(8) . ?
C19 C20 1.192(5) . ?
C20 C21 1.427(5) . ?
C21 C22 1.386(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.371(5) . ?
C23 C24 1.396(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.379(5) . ?
C28 C29 1.478(7) . ?

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 N2 101.74(16) . . ?
C12 O3 C15 119.0(3) . . ?
C15 O4 C16 115.7(4) . . ?
C17 O5 C18 120.5(5) . . ?
C24 O8 C27 118.5(3) . . ?
C27 O9 C28 114.1(3) . . ?
C29 O10 C30 112.4(4) . . ?
C2 N1 S1 105.8(2) . . ?
C3 N2 S1 105.9(2) . . ?
O1 N3 C11 117.9(3) . . ?
O2 N3 O1 123.2(3) . . ?
O2 N3 C11 118.8(3) . . ?
O6 N4 C23 117.3(4) . . ?
O7 N4 O6 124.1(4) . . ?
O7 N4 C23 118.1(4) . . ?
C2 C1 C7 120.3(3) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 C7 122.5(3) . . ?
N1 C2 C1 126.5(3) . . ?
N1 C2 C3 112.9(3) . . ?
C3 C2 C1 120.6(3) . . ?
N2 C3 C2 113.6(3) . . ?
N2 C3 C4 126.2(3) . . ?
C2 C3 C4 120.2(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C19 124.5(3) . . ?
C19 C4 C3 118.4(3) . . ?
C4 C5 C6 122.6(3) . . ?
C1 C6 C5 122.2(3) . . ?
C8 C7 C1 178.6(4) . . ?
C7 C8 C9 176.3(4) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 C14 118.2(3) . . ?
C14 C9 C8 122.9(3) . . ?
C9 C10 C11 120.1(3) . . ?
C10 C11 N3 116.8(3) . . ?
C10 C11 C12 122.1(3) . . ?
C12 C11 N3 121.1(3) . . ?
O3 C12 C11 117.6(3) . . ?
O3 C12 C13 125.2(3) . . ?
C13 C12 C11 117.2(3) . . ?
C14 C13 C12 120.9(3) . . ?
C13 C14 C9 121.5(3) . . ?
O4 C15 O3 113.4(3) . . ?
O4 C16 C17 116.0(5) . . ?
O5 C17 C16 115.5(5) . . ?
C20 C19 C4 174.0(4) . . ?
C19 C20 C21 177.0(4) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C20 122.4(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 N4 117.3(3) . . ?
C22 C23 C24 121.9(3) . . ?
C24 C23 N4 120.8(3) . . ?
O8 C24 C23 118.1(3) . . ?
O8 C24 C25 124.4(3) . . ?
C25 C24 C23 117.4(3) . . ?
C26 C25 C24 121.1(3) . . ?
C25 C26 C21 120.9(3) . . ?
O9 C27 O8 111.0(4) . . ?
O9 C28 C29 112.2(4) . . ?
O10 C29 C28 110.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_210528a_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2j3wwf
_database_code_depnum_ccdc_archive 'CCDC 2327445'
loop_
_audit_author_name
_audit_author_address
'Geng Li'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4091(3)
_cell_length_b                   11.9500(3)
_cell_length_c                   12.3526(3)
_cell_angle_alpha                92.6180(10)
_cell_angle_beta                 100.3390(10)
_cell_angle_gamma                113.5900(10)
_cell_volume                     1505.39(7)
_cell_formula_units_Z            19
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             722
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37280
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_temperature      281(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                5453
_reflns_number_total             7430
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.090
_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)+(0.1118P)²+0.7008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_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
S1 S 0.16397(8) 0.88622(7) 0.35538(7) 0.0615(2) Uani 1 1 d . . . . .
O3 O 1.08316(18) 1.23909(17) 0.14780(14) 0.0512(4) Uani 1 1 d . . . . .
O8 O -0.36766(17) 0.34493(19) 0.80988(16) 0.0541(5) Uani 1 1 d . . . . .
O7 O -0.3041(2) 0.3034(2) 0.98723(16) 0.0647(6) Uani 1 1 d . . . . .
O2 O 1.0190(2) 1.2245(2) -0.04418(16) 0.0649(6) Uani 1 1 d . . . . .
N3 N 1.1219(2) 1.1449(2) 0.3465(2) 0.0511(5) Uani 1 1 d . . . . .
O5 O 1.1411(2) 1.1516(3) 0.4471(2) 0.0827(7) Uani 1 1 d . . . . .
O6 O -0.5351(3) 0.1874(3) 1.0671(2) 0.0884(8) Uani 1 1 d . . . . .
O4 O 1.2034(2) 1.1484(3) 0.2947(2) 0.0895(9) Uani 1 1 d . . . . .
N2 N 0.1412(2) 0.7920(2) 0.44611(19) 0.0491(5) Uani 1 1 d . . . . .
N4 N -0.3506(2) 0.5303(2) 0.6756(3) 0.0657(7) Uani 1 1 d . . . . .
N1 N 0.3110(2) 0.9129(2) 0.34530(19) 0.0501(5) Uani 1 1 d . . . . .
C25 C -0.2455(2) 0.4893(2) 0.7045(2) 0.0409(5) Uani 1 1 d . . . . .
C26 C -0.1365(2) 0.5437(2) 0.6594(2) 0.0431(5) Uani 1 1 d . . . . .
H26 H -0.1356 0.5985 0.6081 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8870(2) 1.0596(2) 0.33230(19) 0.0403(5) Uani 1 1 d . . . . .
H7 H 0.9020 1.0308 0.3998 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2519(2) 0.7761(2) 0.47294(19) 0.0383(5) Uani 1 1 d . . . . .
C24 C -0.2530(2) 0.4020(2) 0.77706(19) 0.0393(5) Uani 1 1 d . . . . .
C21 C -0.0285(2) 0.5169(2) 0.69045(19) 0.0401(5) Uani 1 1 d . . . . .
C18 C 0.3496(2) 0.8459(2) 0.41488(19) 0.0390(5) Uani 1 1 d . . . . .
C6 C 0.9913(2) 1.1254(2) 0.28527(18) 0.0372(5) Uani 1 1 d . . . . .
O9 O -0.4081(3) 0.5390(3) 0.7468(3) 0.1116(12) Uani 1 1 d . . . . .
C16 C 0.2768(2) 0.6981(2) 0.54988(19) 0.0411(5) Uani 1 1 d . . . . .
O10 O -0.3668(3) 0.5626(3) 0.5834(3) 0.1073(10) Uani 1 1 d . . . . .
C13 C 0.4735(2) 0.8388(2) 0.43398(19) 0.0414(5) Uani 1 1 d . . . . .
C5 C 0.9741(2) 1.1718(2) 0.18467(19) 0.0391(5) Uani 1 1 d . . . . .
C19 C 0.1746(2) 0.6300(2) 0.6039(2) 0.0463(5) Uani 1 1 d . . . . .
C20 C 0.0847(2) 0.5762(2) 0.6450(2) 0.0460(5) Uani 1 1 d . . . . .
C8 C 0.7612(2) 1.0366(2) 0.2795(2) 0.0443(5) Uani 1 1 d . . . . .
C12 C 0.5716(2) 0.9090(2) 0.3765(2) 0.0479(6) Uani 1 1 d . . . . .
C11 C 0.6547(2) 0.9679(3) 0.3297(2) 0.0495(6) Uani 1 1 d . . . . .
C15 C 0.3965(2) 0.6933(2) 0.5655(2) 0.0465(6) Uani 1 1 d . . . . .
H15 H 0.4145 0.6428 0.6148 0.056 Uiso 1 1 calc R U . . .
C22 C -0.0346(2) 0.4319(2) 0.7655(2) 0.0441(5) Uani 1 1 d . . . . .
H22 H 0.0370 0.4132 0.7875 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7425(3) 1.0819(3) 0.1786(2) 0.0527(6) Uani 1 1 d . . . . .
H9 H 0.6580 1.0671 0.1420 0.063 Uiso 1 1 calc R U . . .
C4 C 1.0719(3) 1.3022(3) 0.0536(2) 0.0563(7) Uani 1 1 d . . . . .
H4A H 1.0174 1.3454 0.0624 0.068 Uiso 1 1 calc R U . . .
H4B H 1.1580 1.3631 0.0504 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4943(2) 0.7635(3) 0.5085(2) 0.0491(6) Uani 1 1 d . . . . .
H14 H 0.5746 0.7580 0.5222 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8470(3) 1.1481(3) 0.1319(2) 0.0511(6) Uani 1 1 d . . . . .
H10 H 0.8319 1.1770 0.0645 0.061 Uiso 1 1 calc R U . . .
C27 C -0.3790(3) 0.2527(3) 0.8812(2) 0.0574(7) Uani 1 1 d . . . . .
H27A H -0.4701 0.2088 0.8850 0.069 Uiso 1 1 calc R U . . .
H27B H -0.3505 0.1940 0.8508 0.069 Uiso 1 1 calc R U . . .
C23 C -0.1446(2) 0.3756(2) 0.8072(2) 0.0447(5) Uani 1 1 d . . . . .
H23 H -0.1466 0.3187 0.8566 0.054 Uiso 1 1 calc R U . . .
O1 O 1.1612(4) 1.2735(4) -0.2197(3) 0.1320(15) Uani 1 1 d . . . . .
C28 C -0.3568(4) 0.3686(3) 1.0489(3) 0.0773(10) Uani 1 1 d . . . . .
H28A H -0.4138 0.3939 0.9977 0.093 Uiso 1 1 calc R U . . .
H28B H -0.2858 0.4423 1.0912 0.093 Uiso 1 1 calc R U . . .
C29 C -0.4319(4) 0.2934(4) 1.1257(3) 0.0799(10) Uani 1 1 d . . . . .
H29A H -0.3745 0.2710 1.1794 0.096 Uiso 1 1 calc R U . . .
H29B H -0.4657 0.3413 1.1658 0.096 Uiso 1 1 calc R U . . .
C30 C -0.6081(5) 0.1116(6) 1.1373(4) 0.1141(17) Uani 1 1 d . . . . .
H30A H -0.5534 0.0827 1.1855 0.171 Uiso 1 1 calc R U . . .
H30B H -0.6814 0.0426 1.0931 0.171 Uiso 1 1 calc R U . . .
H30C H -0.6390 0.1581 1.1810 0.171 Uiso 1 1 calc R U . . .
C2 C 1.1997(4) 1.2324(5) -0.1284(4) 0.0915(12) Uani 1 1 d . . . . .
H2A H 1.2639 1.3021 -0.0761 0.110 Uiso 1 1 calc R U . . .
H2B H 1.2426 1.1808 -0.1469 0.110 Uiso 1 1 calc R U . . .
C3 C 1.0935(5) 1.1614(4) -0.0740(3) 0.0849(12) Uani 1 1 d . . . . .
H3A H 1.0346 1.0868 -0.1233 0.102 Uiso 1 1 calc R U . . .
H3B H 1.1311 1.1370 -0.0074 0.102 Uiso 1 1 calc R U . . .
C1 C 1.2476(6) 1.3243(5) -0.2884(5) 0.125(2) Uani 1 1 d . . . . .
H1A H 1.3305 1.3815 -0.2443 0.188 Uiso 1 1 calc R U . . .
H1B H 1.2127 1.3665 -0.3402 0.188 Uiso 1 1 calc R U . . .
H1C H 1.2593 1.2600 -0.3281 0.188 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 N2 1.605(2) . ?
S1 N1 1.607(2) . ?
O3 C5 1.356(3) . ?
O3 C4 1.430(3) . ?
O8 C24 1.357(3) . ?
O8 C27 1.422(3) . ?
O7 C27 1.387(4) . ?
O7 C28 1.425(4) . ?
O2 C4 1.369(3) . ?
O2 C3 1.423(4) . ?
N3 O5 1.216(3) . ?
N3 O4 1.208(3) . ?
N3 C6 1.465(3) . ?
O6 C29 1.390(5) . ?
O6 C30 1.411(4) . ?
N2 C17 1.337(3) . ?
N4 C25 1.462(3) . ?
N4 O9 1.211(4) . ?
N4 O10 1.226(4) . ?
N1 C18 1.335(3) . ?
C25 C26 1.383(3) . ?
C25 C24 1.394(3) . ?
C26 H26 0.9300 . ?
C26 C21 1.386(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C7 C8 1.376(3) . ?
C17 C18 1.432(3) . ?
C17 C16 1.431(3) . ?
C24 C23 1.387(3) . ?
C21 C20 1.432(3) . ?
C21 C22 1.396(3) . ?
C18 C13 1.427(3) . ?
C6 C5 1.398(3) . ?
C16 C19 1.426(3) . ?
C16 C15 1.369(3) . ?
C13 C12 1.432(3) . ?
C13 C14 1.372(4) . ?
C5 C10 1.386(4) . ?
C19 C20 1.189(3) . ?
C8 C11 1.433(3) . ?
C8 C9 1.397(4) . ?
C12 C11 1.195(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.426(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 H23 0.9300 . ?
O1 C2 1.323(5) . ?
O1 C1 1.389(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.481(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.470(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
N2 S1 N1 101.41(11) . . ?
C5 O3 C4 119.3(2) . . ?
C24 O8 C27 118.8(2) . . ?
C27 O7 C28 113.7(3) . . ?
C4 O2 C3 116.0(3) . . ?
O5 N3 C6 118.1(2) . . ?
O4 N3 O5 123.1(3) . . ?
O4 N3 C6 118.7(2) . . ?
C29 O6 C30 112.4(3) . . ?
C17 N2 S1 106.11(17) . . ?
O9 N4 C25 118.1(3) . . ?
O9 N4 O10 124.7(3) . . ?
O10 N4 C25 117.0(3) . . ?
C18 N1 S1 106.03(17) . . ?
C26 C25 N4 117.2(2) . . ?
C26 C25 C24 121.4(2) . . ?
C24 C25 N4 121.4(2) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C21 120.3(2) . . ?
C21 C26 H26 119.8 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
N2 C17 C18 113.1(2) . . ?
N2 C17 C16 126.3(2) . . ?
C16 C17 C18 120.6(2) . . ?
O8 C24 C25 117.8(2) . . ?
O8 C24 C23 124.4(2) . . ?
C23 C24 C25 117.7(2) . . ?
C26 C21 C20 119.6(2) . . ?
C26 C21 C22 118.3(2) . . ?
C22 C21 C20 122.1(2) . . ?
N1 C18 C17 113.3(2) . . ?
N1 C18 C13 126.6(2) . . ?
C13 C18 C17 120.1(2) . . ?
C7 C6 N3 116.7(2) . . ?
C7 C6 C5 122.0(2) . . ?
C5 C6 N3 121.3(2) . . ?
C19 C16 C17 117.6(2) . . ?
C15 C16 C17 117.6(2) . . ?
C15 C16 C19 124.8(2) . . ?
C18 C13 C12 120.2(2) . . ?
C14 C13 C18 117.9(2) . . ?
C14 C13 C12 121.9(2) . . ?
O3 C5 C6 117.4(2) . . ?
O3 C5 C10 125.2(2) . . ?
C10 C5 C6 117.4(2) . . ?
C20 C19 C16 175.9(3) . . ?
C19 C20 C21 175.5(3) . . ?
C7 C8 C11 119.1(2) . . ?
C7 C8 C9 118.4(2) . . ?
C9 C8 C11 122.5(2) . . ?
C11 C12 C13 179.1(3) . . ?
C12 C11 C8 175.8(3) . . ?
C16 C15 H15 119.0 . . ?
C16 C15 C14 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
O3 C4 H4A 109.1 . . ?
O3 C4 H4B 109.1 . . ?
O2 C4 O3 112.7(2) . . ?
O2 C4 H4A 109.1 . . ?
O2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
O8 C27 H27A 109.3 . . ?
O8 C27 H27B 109.3 . . ?
O7 C27 O8 111.4(2) . . ?
O7 C27 H27A 109.3 . . ?
O7 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C2 O1 C1 120.0(4) . . ?
O7 C28 H28A 109.1 . . ?
O7 C28 H28B 109.1 . . ?
O7 C28 C29 112.5(3) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
O6 C29 C28 110.4(3) . . ?
O6 C29 H29A 109.6 . . ?
O6 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C2 H2A 108.6 . . ?
O1 C2 H2B 108.6 . . ?
O1 C2 C3 114.5(4) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
O2 C3 C2 115.1(3) . . ?
O2 C3 H3A 108.5 . . ?
O2 C3 H3B 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

