# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_zhangjh_1105
_database_code_depnum_ccdc_archive 'CCDC 2025635'
loop_
_audit_author_name
_audit_author_address
'jiehui zhang-ll'
;Lanzhou university
China
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 Cl N O10 S'
_chemical_formula_sum            'C30 H36 Cl N O10 S'
_chemical_formula_weight         638.11
_chemical_absolute_configuration UNK
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.1994(3)
_cell_length_b                   13.4972(5)
_cell_length_c                   21.4716(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3245.68(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    293.43(10)
_cell_measurement_theta_max      69.1380
_cell_measurement_theta_min      6.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7631
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.868
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.43(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 111.00   1.00    1.00    --   54.00-125.00  60.00   82
  2  ω     71.00 107.00   1.00    1.00    --  108.00 -63.00 -30.00   36
  3  ω     40.00 103.00   1.00    1.00    --  108.00 -63.00-180.00   63
  4  ω     24.00  68.00   1.00    1.00    --   54.00-125.00-150.00   44
  5  ω    -13.00  17.00   1.00    1.00    --    0.00 -57.00 -90.00   30
  6  ω    -21.00  49.00   1.00    1.00    --    0.00  57.00 150.00   70
  7  ω    101.00 174.00   1.00    1.00    --  108.00 111.00  90.00   73
  8  ω    106.00 171.00   1.00    1.00    --  108.00  63.00 -30.00   65
  9  ω     98.00 175.00   1.00    1.00    --  108.00  63.00-150.00   77
 10  ω     66.00 113.00   1.00    1.00    --   54.00  77.00-120.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0908463000
_diffrn_orient_matrix_UB_12      0.0072677000
_diffrn_orient_matrix_UB_13      -0.0536449000
_diffrn_orient_matrix_UB_21      -0.0340485000
_diffrn_orient_matrix_UB_22      0.1095316000
_diffrn_orient_matrix_UB_23      -0.0098115000
_diffrn_orient_matrix_UB_31      0.0974367000
_diffrn_orient_matrix_UB_32      0.0315016000
_diffrn_orient_matrix_UB_33      0.0466085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.538
_reflns_Friedel_fraction_full    0.696
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                4323
_reflns_number_total             4959
_reflns_odcompleteness_completeness 99.88
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1344 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.089
_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)+(0.0686P)²+0.5039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C23
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C22(H22A,H22B), C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl 0.54009(17) 0.1648(2) 0.43703(9) 0.1262(8) Uani 1 1 d . . . . .
S1 S 0.71324(9) 0.38506(8) 0.15960(5) 0.0535(3) Uani 1 1 d . . . . .
O1 O 0.8629(3) 0.2521(3) 0.06578(15) 0.0789(11) Uani 1 1 d . . . . .
O2 O 1.0600(3) 0.2756(3) 0.06368(15) 0.0712(9) Uani 1 1 d . . . . .
O3 O 0.9778(3) 0.5185(2) 0.17703(18) 0.0702(9) Uani 1 1 d . . . . .
O4 O 1.0014(4) 0.4756(3) 0.07780(18) 0.0897(13) Uani 1 1 d . . . . .
O5 O 1.1553(2) 0.2763(2) 0.17914(14) 0.0572(7) Uani 1 1 d . . . . .
O6 O 1.2390(3) 0.4229(3) 0.14143(18) 0.0810(11) Uani 1 1 d . . . . .
O7 O 1.2434(3) 0.3947(5) 0.30149(19) 0.1154(18) Uani 1 1 d . . . . .
O8 O 1.0758(3) 0.3040(3) 0.30987(14) 0.0693(9) Uani 1 1 d . . . . .
O9 O 0.7445(3) 0.4596(3) 0.11506(14) 0.0722(9) Uani 1 1 d . . . . .
O10 O 0.6279(3) 0.3105(3) 0.14412(15) 0.0694(9) Uani 1 1 d . . . . .
N1 N 0.8399(3) 0.3321(2) 0.18219(14) 0.0433(7) Uani 1 1 d . . . . .
C1 C 0.9524(3) 0.3463(3) 0.14842(18) 0.0457(9) Uani 1 1 d . . . . .
C2 C 1.0377(3) 0.2984(3) 0.19951(18) 0.0466(9) Uani 1 1 d . . . . .
C3 C 0.9694(4) 0.2025(3) 0.2126(2) 0.0503(9) Uani 1 1 d . . . . .
H3A H 0.986525 0.178829 0.254322 0.060 Uiso 1 1 calc R U . . .
H3B H 0.991778 0.151547 0.183002 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8357(3) 0.2281(3) 0.20607(18) 0.0463(9) Uani 1 1 d . . . . .
H4 H 0.801338 0.185833 0.173594 0.056 Uiso 1 1 calc R U . . .
C5 C 1.0562(4) 0.3651(3) 0.25647(19) 0.0539(10) Uani 1 1 d . . . . .
H5 H 0.991995 0.413553 0.262322 0.065 Uiso 1 1 calc R U . . .
C6 C 1.1785(4) 0.4129(4) 0.2461(2) 0.0709(14) Uani 1 1 d . . . . .
H6 H 1.171286 0.484095 0.237800 0.085 Uiso 1 1 calc R U . . .
C7 C 1.2314(4) 0.3589(4) 0.1912(2) 0.0691(13) Uani 1 1 d . . . . .
H7 H 1.311458 0.335103 0.202065 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7618(3) 0.2166(3) 0.26448(18) 0.0490(9) Uani 1 1 d . . . . .
C9 C 0.7865(4) 0.2672(4) 0.3196(2) 0.0642(12) Uani 1 1 d . . . . .
H9 H 0.850078 0.311454 0.320916 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7179(5) 0.2525(5) 0.3721(2) 0.0749(14) Uani 1 1 d . . . . .
H10 H 0.734360 0.287028 0.408543 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6250(5) 0.1863(5) 0.3699(3) 0.0765(15) Uani 1 1 d . . . . .
C12 C 0.5969(5) 0.1374(4) 0.3164(3) 0.0792(15) Uani 1 1 d . . . . .
H12 H 0.531835 0.094613 0.315017 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6663(4) 0.1522(4) 0.2643(2) 0.0622(11) Uani 1 1 d . . . . .
H13 H 0.648207 0.117821 0.227996 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6624(3) 0.4441(3) 0.2280(2) 0.0500(9) Uani 1 1 d . . . . .
C15 C 0.5636(4) 0.4103(4) 0.2588(2) 0.0622(12) Uani 1 1 d . . . . .
H15 H 0.522384 0.355344 0.243948 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5251(4) 0.4583(4) 0.3126(3) 0.0680(13) Uani 1 1 d . . . . .
H16 H 0.458758 0.434295 0.333839 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5838(4) 0.5410(4) 0.3348(3) 0.0679(12) Uani 1 1 d . . . . .
C18 C 0.6835(5) 0.5728(4) 0.3039(3) 0.0757(15) Uani 1 1 d . . . . .
H18 H 0.725619 0.626937 0.319276 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7232(4) 0.5262(3) 0.2502(2) 0.0643(12) Uani 1 1 d . . . . .
H19 H 0.790108 0.549863 0.229273 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5417(6) 0.5953(6) 0.3918(3) 0.103(2) Uani 1 1 d . . . . .
H20A H 0.461364 0.575791 0.401373 0.155 Uiso 1 1 calc R U . . .
H20B H 0.544178 0.665379 0.384244 0.155 Uiso 1 1 calc R U . . .
H20C H 0.592830 0.579492 0.426337 0.155 Uiso 1 1 calc R U . . .
C21 C 0.9781(4) 0.4581(4) 0.1373(2) 0.0590(11) Uani 1 1 d . . . . .
C22 C 1.0234(11) 0.5807(6) 0.0635(5) 0.168(4) Uani 1 1 d D U . . .
H22A H 0.948471 0.612400 0.052752 0.202 Uiso 1 1 calc R U . . .
H22B H 1.055110 0.613393 0.100149 0.202 Uiso 1 1 calc R U . . .
C23 C 1.1045(11) 0.5917(9) 0.0137(5) 0.193(5) Uani 1 1 d D U . . .
H23A H 1.171223 0.548027 0.019816 0.290 Uiso 1 1 calc R U . . .
H23B H 1.132260 0.658930 0.012227 0.290 Uiso 1 1 calc R U . . .
H23C H 1.065390 0.575534 -0.024731 0.290 Uiso 1 1 calc R U . . .
C24 C 0.9532(4) 0.2869(4) 0.08736(19) 0.0541(10) Uani 1 1 d . . . . .
C25 C 1.0727(6) 0.2144(5) 0.0079(2) 0.0805(17) Uani 1 1 d . . . . .
H25A H 1.000234 0.218165 -0.016715 0.097 Uiso 1 1 calc R U . . .
H25B H 1.138258 0.238948 -0.017217 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0953(9) 0.1119(5) 0.0254(3) 0.121(3) Uani 1 1 d . . . . .
H26A H 1.100532 0.071876 -0.011434 0.182 Uiso 1 1 calc R U . . .
H26B H 1.031259 0.088356 0.051159 0.182 Uiso 1 1 calc R U . . .
H26C H 1.169095 0.107978 0.048036 0.182 Uiso 1 1 calc R U . . .
C27 C 1.3120(6) 0.3854(6) 0.0905(3) 0.103(2) Uani 1 1 d . . . . .
H27A H 1.298192 0.424490 0.053903 0.154 Uiso 1 1 calc R U . . .
H27B H 1.291084 0.317633 0.082274 0.154 Uiso 1 1 calc R U . . .
H27C H 1.394771 0.389169 0.101862 0.154 Uiso 1 1 calc R U . . .
C28 C 1.1704(5) 0.3459(5) 0.3444(3) 0.0811(16) Uani 1 1 d . . . . .
C29 C 1.2392(8) 0.2647(7) 0.3761(4) 0.146(4) Uani 1 1 d . . . . .
H29A H 1.189582 0.233529 0.406807 0.219 Uiso 1 1 calc R U . . .
H29B H 1.308563 0.292196 0.395885 0.219 Uiso 1 1 calc R U . . .
H29C H 1.263534 0.216477 0.345750 0.219 Uiso 1 1 calc R U . . .
C30 C 1.1221(7) 0.4215(7) 0.3903(3) 0.132(3) Uani 1 1 d . . . . .
H30A H 1.072190 0.467915 0.368650 0.198 Uiso 1 1 calc R U . . .
H30B H 1.187398 0.456033 0.409441 0.198 Uiso 1 1 calc R U . . .
H30C H 1.076206 0.388243 0.421735 0.198 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
Cl1 C11 1.752(5) . ?
S1 O9 1.431(3) . ?
S1 O10 1.427(3) . ?
S1 N1 1.661(3) . ?
S1 C14 1.766(4) . ?
O1 C24 1.207(5) . ?
O2 C24 1.309(5) . ?
O2 C25 1.461(6) . ?
O3 C21 1.181(6) . ?
O4 C21 1.325(6) . ?
O4 C22 1.472(9) . ?
O5 C2 1.420(5) . ?
O5 C7 1.427(6) . ?
O6 C7 1.377(6) . ?
O6 C27 1.456(6) . ?
O7 C6 1.415(6) . ?
O7 C28 1.398(7) . ?
O8 C5 1.430(5) . ?
O8 C28 1.412(5) . ?
N1 C1 1.466(5) . ?
N1 C4 1.495(5) . ?
C1 C2 1.592(5) . ?
C1 C21 1.554(6) . ?
C1 C24 1.537(6) . ?
C2 C3 1.529(6) . ?
C2 C5 1.534(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.543(6) . ?
C4 H4 0.9800 . ?
C4 C8 1.511(6) . ?
C5 H5 0.9800 . ?
C5 C6 1.530(6) . ?
C6 H6 0.9800 . ?
C6 C7 1.506(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.393(6) . ?
C8 C13 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(8) . ?
C11 C12 1.362(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(6) . ?
C14 C19 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(7) . ?
C17 C18 1.368(7) . ?
C17 C20 1.504(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.411(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.455(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.502(10) . ?
C28 C30 1.517(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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
O9 S1 N1 106.74(18) . . ?
O9 S1 C14 108.5(2) . . ?
O10 S1 O9 120.3(2) . . ?
O10 S1 N1 109.66(18) . . ?
O10 S1 C14 107.2(2) . . ?
N1 S1 C14 103.09(17) . . ?
C24 O2 C25 118.2(4) . . ?
C21 O4 C22 113.9(6) . . ?
C2 O5 C7 109.5(3) . . ?
C7 O6 C27 113.5(5) . . ?
C28 O7 C6 109.7(4) . . ?
C28 O8 C5 107.8(4) . . ?
C1 N1 S1 122.2(2) . . ?
C1 N1 C4 108.6(3) . . ?
C4 N1 S1 118.5(3) . . ?
N1 C1 C2 97.0(3) . . ?
N1 C1 C21 111.2(3) . . ?
N1 C1 C24 111.1(3) . . ?
C21 C1 C2 112.9(4) . . ?
C24 C1 C2 111.8(3) . . ?
C24 C1 C21 112.0(4) . . ?
O5 C2 C1 115.5(3) . . ?
O5 C2 C3 110.1(3) . . ?
O5 C2 C5 104.1(3) . . ?
C3 C2 C1 99.8(3) . . ?
C3 C2 C5 114.7(3) . . ?
C5 C2 C1 113.1(3) . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C2 C3 C4 106.2(3) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
N1 C4 C3 102.2(3) . . ?
N1 C4 H4 108.4 . . ?
N1 C4 C8 113.5(3) . . ?
C3 C4 H4 108.4 . . ?
C8 C4 C3 115.6(3) . . ?
C8 C4 H4 108.4 . . ?
O8 C5 C2 108.7(3) . . ?
O8 C5 H5 113.2 . . ?
O8 C5 C6 102.9(3) . . ?
C2 C5 H5 113.2 . . ?
C6 C5 C2 104.6(3) . . ?
C6 C5 H5 113.2 . . ?
O7 C6 C5 105.3(4) . . ?
O7 C6 H6 111.4 . . ?
O7 C6 C7 111.8(5) . . ?
C5 C6 H6 111.4 . . ?
C7 C6 C5 105.2(4) . . ?
C7 C6 H6 111.4 . . ?
O5 C7 C6 106.6(4) . . ?
O5 C7 H7 109.5 . . ?
O6 C7 O5 112.7(4) . . ?
O6 C7 C6 109.1(4) . . ?
O6 C7 H7 109.5 . . ?
C6 C7 H7 109.5 . . ?
C9 C8 C4 123.0(4) . . ?
C13 C8 C4 119.2(4) . . ?
C13 C8 C9 117.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 Cl1 119.4(5) . . ?
C12 C11 Cl1 119.3(4) . . ?
C12 C11 C10 121.3(5) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.9(5) . . ?
C12 C13 H13 119.1 . . ?
C15 C14 S1 120.8(4) . . ?
C15 C14 C19 119.9(4) . . ?
C19 C14 S1 119.3(3) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C20 121.8(5) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C20 119.8(5) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 119.4(4) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 O4 125.0(5) . . ?
O3 C21 C1 124.0(4) . . ?
O4 C21 C1 111.0(4) . . ?
O4 C22 H22A 109.3 . . ?
O4 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 O4 111.5(8) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 O2 124.8(4) . . ?
O1 C24 C1 121.7(4) . . ?
O2 C24 C1 113.5(4) . . ?
O2 C25 H25A 109.7 . . ?
O2 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 O2 110.1(5) . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C28 O8 106.3(4) . . ?
O7 C28 C29 110.0(6) . . ?
O7 C28 C30 108.6(6) . . ?
O8 C28 C29 109.3(6) . . ?
O8 C28 C30 110.0(5) . . ?
C29 C28 C30 112.4(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 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
Cl1 C11 C12 C13 -177.9(4) . . . . ?
S1 N1 C1 C2 168.9(3) . . . . ?
S1 N1 C1 C21 50.9(4) . . . . ?
S1 N1 C1 C24 -74.5(4) . . . . ?
S1 N1 C4 C3 172.2(3) . . . . ?
S1 N1 C4 C8 -62.6(4) . . . . ?
S1 C14 C15 C16 -179.8(3) . . . . ?
S1 C14 C19 C18 180.0(4) . . . . ?
O5 C2 C3 C4 -155.9(3) . . . . ?
O5 C2 C5 O8 -84.1(4) . . . . ?
O5 C2 C5 C6 25.3(4) . . . . ?
O7 C6 C7 O5 104.2(5) . . . . ?
O7 C6 C7 O6 -133.9(5) . . . . ?
O8 C5 C6 O7 -14.1(5) . . . . ?
O8 C5 C6 C7 104.1(4) . . . . ?
O9 S1 N1 C1 -13.9(4) . . . . ?
O9 S1 N1 C4 -154.4(3) . . . . ?
O9 S1 C14 C15 136.8(4) . . . . ?
O9 S1 C14 C19 -42.7(4) . . . . ?
O10 S1 N1 C1 117.9(3) . . . . ?
O10 S1 N1 C4 -22.6(3) . . . . ?
O10 S1 C14 C15 5.4(4) . . . . ?
O10 S1 C14 C19 -174.0(4) . . . . ?
N1 S1 C14 C15 -110.3(4) . . . . ?
N1 S1 C14 C19 70.2(4) . . . . ?
N1 C1 C2 O5 166.1(3) . . . . ?
N1 C1 C2 C3 48.2(3) . . . . ?
N1 C1 C2 C5 -74.2(4) . . . . ?
N1 C1 C21 O3 52.3(6) . . . . ?
N1 C1 C21 O4 -128.4(4) . . . . ?
N1 C1 C24 O1 14.4(6) . . . . ?
N1 C1 C24 O2 -163.1(4) . . . . ?
N1 C4 C8 C9 -59.2(5) . . . . ?
N1 C4 C8 C13 121.7(4) . . . . ?
C1 N1 C4 C3 26.8(4) . . . . ?
C1 N1 C4 C8 152.0(3) . . . . ?
C1 C2 C3 C4 -34.1(4) . . . . ?
C1 C2 C5 O8 149.8(3) . . . . ?
C1 C2 C5 C6 -100.8(4) . . . . ?
C2 O5 C7 O6 -92.4(4) . . . . ?
C2 O5 C7 C6 27.3(5) . . . . ?
C2 C1 C21 O3 -55.5(6) . . . . ?
C2 C1 C21 O4 123.8(4) . . . . ?
C2 C1 C24 O1 121.6(5) . . . . ?
C2 C1 C24 O2 -56.0(5) . . . . ?
C2 C3 C4 N1 6.8(4) . . . . ?
C2 C3 C4 C8 -117.0(4) . . . . ?
C2 C5 C6 O7 -127.7(5) . . . . ?
C2 C5 C6 C7 -9.5(5) . . . . ?
C3 C2 C5 O8 36.2(4) . . . . ?
C3 C2 C5 C6 145.7(4) . . . . ?
C3 C4 C8 C9 58.4(6) . . . . ?
C3 C4 C8 C13 -120.6(4) . . . . ?
C4 N1 C1 C2 -47.3(3) . . . . ?
C4 N1 C1 C21 -165.2(3) . . . . ?
C4 N1 C1 C24 69.4(4) . . . . ?
C4 C8 C9 C10 -178.6(4) . . . . ?
C4 C8 C13 C12 178.9(4) . . . . ?
C5 O8 C28 O7 -29.2(6) . . . . ?
C5 O8 C28 C29 -147.9(5) . . . . ?
C5 O8 C28 C30 88.2(6) . . . . ?
C5 C2 C3 C4 87.1(4) . . . . ?
C5 C6 C7 O5 -9.6(5) . . . . ?
C5 C6 C7 O6 112.4(4) . . . . ?
C6 O7 C28 O8 19.5(7) . . . . ?
C6 O7 C28 C29 137.8(6) . . . . ?
C6 O7 C28 C30 -98.9(6) . . . . ?
C7 O5 C2 C1 91.5(4) . . . . ?
C7 O5 C2 C3 -156.4(4) . . . . ?
C7 O5 C2 C5 -33.0(4) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C10 C11 Cl1 178.2(4) . . . . ?
C9 C10 C11 C12 -2.2(8) . . . . ?
C10 C11 C12 C13 2.5(8) . . . . ?
C11 C12 C13 C8 -1.3(8) . . . . ?
C13 C8 C9 C10 0.5(7) . . . . ?
C14 S1 N1 C1 -128.2(3) . . . . ?
C14 S1 N1 C4 91.4(3) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C15 C14 C19 C18 0.5(7) . . . . ?
C15 C16 C17 C18 -2.2(7) . . . . ?
C15 C16 C17 C20 178.5(5) . . . . ?
C16 C17 C18 C19 2.4(8) . . . . ?
C17 C18 C19 C14 -1.5(8) . . . . ?
C19 C14 C15 C16 -0.3(7) . . . . ?
C20 C17 C18 C19 -178.3(5) . . . . ?
C21 O4 C22 C23 148.8(9) . . . . ?
C21 C1 C2 O5 -77.3(4) . . . . ?
C21 C1 C2 C3 164.8(3) . . . . ?
C21 C1 C2 C5 42.4(5) . . . . ?
C21 C1 C24 O1 -110.6(5) . . . . ?
C21 C1 C24 O2 71.9(5) . . . . ?
C22 O4 C21 O3 -2.3(9) . . . . ?
C22 O4 C21 C1 178.4(6) . . . . ?
C24 O2 C25 C26 -90.5(7) . . . . ?
C24 C1 C2 O5 50.1(5) . . . . ?
C24 C1 C2 C3 -67.9(4) . . . . ?
C24 C1 C2 C5 169.8(3) . . . . ?
C24 C1 C21 O3 177.3(4) . . . . ?
C24 C1 C21 O4 -3.5(6) . . . . ?
C25 O2 C24 O1 -1.7(8) . . . . ?
C25 O2 C24 C1 175.8(4) . . . . ?
C27 O6 C7 O5 -74.4(5) . . . . ?
C27 O6 C7 C6 167.4(4) . . . . ?
C28 O7 C6 C5 -3.0(7) . . . . ?
C28 O7 C6 C7 -116.7(5) . . . . ?
C28 O8 C5 C2 136.9(4) . . . . ?
C28 O8 C5 C6 26.3(5) . . . . ?

_olex2_date_sample_data_collection 2019-11-06
_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 3.807
_oxdiff_exptl_absorpt_empirical_full_min 0.592
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2025644'
loop_
_audit_author_name
_audit_author_address
'jiehui zhang'
;Lanzhou University
China
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2021-03-02 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            'C25 H27 N O9 S'
_chemical_formula_weight         517.53

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.633(3)
_cell_length_b                   14.652(5)
_cell_length_c                   22.078(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2469.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2276
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.6467
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            12492
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4345
_reflns_number_gt                3039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0620P)²+0.0631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0075(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4345
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_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
C1 C 0.0024(7) 0.5806(4) 0.1582(3) 0.0654(15) Uani 1 1 d . . . . .
C2 C -0.0376(8) 0.6290(4) 0.2108(3) 0.0662(15) Uani 1 1 d . . . . .
H2 H -0.0765 0.6890 0.2078 0.079 Uiso 1 1 calc R U . . .
C3 C -0.0209(7) 0.5900(4) 0.2669(2) 0.0558(13) Uani 1 1 d . . . . .
H3 H -0.0491 0.6231 0.3015 0.067 Uiso 1 1 calc R U . . .
C4 C 0.0385(6) 0.5011(3) 0.2717(2) 0.0483(12) Uani 1 1 d . . . . .
C5 C 0.0800(7) 0.4519(4) 0.2201(3) 0.0627(14) Uani 1 1 d . . . . .
H5 H 0.1198 0.3920 0.2232 0.075 Uiso 1 1 calc R U . . .
C6 C 0.0618(9) 0.4927(4) 0.1636(3) 0.0726(16) Uani 1 1 d . . . . .
H6 H 0.0903 0.4599 0.1290 0.087 Uiso 1 1 calc R U . . .
C7 C -0.0199(11) 0.6252(5) 0.0974(3) 0.102(3) Uani 1 1 d . . . . .
H7A H 0.0828 0.6146 0.0732 0.153 Uiso 1 1 calc R U . . .
H7B H -0.0364 0.6896 0.1027 0.153 Uiso 1 1 calc R U . . .
H7C H -0.1202 0.5997 0.0773 0.153 Uiso 1 1 calc R U . . .
C8 C 0.2883(6) 0.5454(3) 0.4170(2) 0.0398(10) Uani 1 1 d . . . . .
C9 C 0.4881(6) 0.5357(3) 0.4284(2) 0.0434(12) Uani 1 1 d . . . . .
C10 C 0.5323(6) 0.4383(3) 0.4117(2) 0.0460(11) Uani 1 1 d . . . . .
H10A H 0.5129 0.3978 0.4458 0.055 Uiso 1 1 calc R U . . .
H10B H 0.6536 0.4334 0.3991 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4097(6) 0.4146(3) 0.3596(2) 0.0445(12) Uani 1 1 d . . . . .
H11 H 0.3653 0.3527 0.3662 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4894(6) 0.4188(4) 0.2967(2) 0.0512(13) Uani 1 1 d . . . . .
C13 C 0.4750(7) 0.4957(4) 0.2608(2) 0.0599(14) Uani 1 1 d . . . . .
H13 H 0.4164 0.5465 0.2759 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5452(9) 0.4993(6) 0.2031(3) 0.0831(19) Uani 1 1 d . . . . .
H14 H 0.5324 0.5517 0.1797 0.100 Uiso 1 1 calc R U . . .
C15 C 0.6322(10) 0.4268(7) 0.1810(3) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.6788 0.4289 0.1421 0.119 Uiso 1 1 calc R U . . .
C16 C 0.6523(9) 0.3500(6) 0.2154(4) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.7132 0.3005 0.1995 0.117 Uiso 1 1 calc R U . . .
C17 C 0.5823(8) 0.3441(4) 0.2749(3) 0.0720(17) Uani 1 1 d . . . . .
C18 C 0.6069(11) 0.2598(5) 0.3123(4) 0.112(3) Uani 1 1 d . . . . .
H18A H 0.6722 0.2745 0.3481 0.168 Uiso 1 1 calc R U . . .
H18B H 0.6697 0.2150 0.2891 0.168 Uiso 1 1 calc R U . . .
H18C H 0.4945 0.2357 0.3235 0.168 Uiso 1 1 calc R U . . .
C19 C 0.2698(7) 0.6422(3) 0.3921(2) 0.0479(12) Uani 1 1 d . . . . .
C20 C 0.5702(6) 0.6118(3) 0.3889(2) 0.0441(11) Uani 1 1 d . . . . .
H20 H 0.6349 0.5869 0.3543 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6897(7) 0.6622(3) 0.4326(2) 0.0520(13) Uani 1 1 d . . . . .
H21 H 0.8027 0.6305 0.4339 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5989(7) 0.6484(3) 0.4930(2) 0.0547(13) Uani 1 1 d . . . . .
H22 H 0.6785 0.6581 0.5273 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1786(7) 0.5282(3) 0.4740(2) 0.0510(12) Uani 1 1 d . . . . .
C24 C 0.0441(10) 0.4105(4) 0.5307(3) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.0984 0.4163 0.5703 0.105 Uiso 1 1 calc R U . . .
H24B H -0.0586 0.4495 0.5297 0.105 Uiso 1 1 calc R U . . .
C25 C -0.0053(11) 0.3174(5) 0.5201(4) 0.122(3) Uani 1 1 d . . . . .
H25A H -0.0477 0.3111 0.4793 0.183 Uiso 1 1 calc R U . . .
H25B H -0.0959 0.3002 0.5480 0.183 Uiso 1 1 calc R U . . .
H25C H 0.0946 0.2785 0.5258 0.183 Uiso 1 1 calc R U . . .
N1 N 0.2610(5) 0.4798(2) 0.36789(17) 0.0412(9) Uani 1 1 d . . . . .
O1 O -0.0572(4) 0.4971(2) 0.38359(15) 0.0562(9) Uani 1 1 d . . . . .
O2 O 0.0592(5) 0.3555(2) 0.33685(17) 0.0610(9) Uani 1 1 d . . . . .
O3 O 0.4269(5) 0.6700(2) 0.36992(15) 0.0515(8) Uani 1 1 d . . . . .
O4 O 0.1412(5) 0.6880(2) 0.38722(18) 0.0615(10) Uani 1 1 d . . . . .
O5 O 0.5400(4) 0.5555(2) 0.48938(14) 0.0530(8) Uani 1 1 d . . . . .
O6 O 0.4591(5) 0.7080(2) 0.49402(17) 0.0698(11) Uani 1 1 d . . . . .
H6A H 0.4125 0.7066 0.5275 0.105 Uiso 1 1 calc R U . . .
O7 O 0.7206(5) 0.7543(2) 0.41689(19) 0.0645(11) Uani 1 1 d . . . . .
H7 H 0.6296 0.7835 0.4206 0.097 Uiso 1 1 calc R U . . .
O8 O 0.1173(5) 0.5857(2) 0.50528(17) 0.0697(11) Uani 1 1 d . . . . .
O9 O 0.1671(5) 0.4378(2) 0.48368(15) 0.0591(9) Uani 1 1 d . . . . .
S1 S 0.06322(17) 0.45225(8) 0.34359(6) 0.0483(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 C6 1.370(8) . ?
C1 C2 1.396(8) . ?
C1 C7 1.503(8) . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(7) . ?
C4 S1 1.752(5) . ?
C5 C6 1.390(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.463(6) . ?
C8 C19 1.527(6) . ?
C8 C23 1.532(7) . ?
C8 C9 1.553(6) . ?
C9 O5 1.432(5) . ?
C9 C10 1.512(6) . ?
C9 C20 1.549(6) . ?
C10 C11 1.522(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.495(6) . ?
C11 C12 1.516(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.382(8) . ?
C12 C17 1.390(7) . ?
C13 C14 1.383(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.345(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.422(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.498(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O4 1.194(6) . ?
C19 O3 1.357(6) . ?
C20 O3 1.450(6) . ?
C20 C21 1.520(7) . ?
C20 H20 0.9800 . ?
C21 O7 1.412(6) . ?
C21 C22 1.517(7) . ?
C21 H21 0.9800 . ?
C22 O6 1.380(6) . ?
C22 O5 1.436(5) . ?
C22 H22 0.9800 . ?
C23 O8 1.186(6) . ?
C23 O9 1.345(5) . ?
C24 C25 1.436(8) . ?
C24 O9 1.456(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 S1 1.652(4) . ?
O1 S1 1.434(3) . ?
O2 S1 1.426(3) . ?
O6 H6A 0.8200 . ?
O7 H7 0.8200 . ?

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
C6 C1 C2 118.5(5) . . ?
C6 C1 C7 121.6(6) . . ?
C2 C1 C7 119.9(6) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 S1 119.3(4) . . ?
C5 C4 S1 120.6(4) . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C19 109.2(4) . . ?
N1 C8 C23 115.0(3) . . ?
C19 C8 C23 113.5(4) . . ?
N1 C8 C9 101.5(3) . . ?
C19 C8 C9 103.6(4) . . ?
C23 C8 C9 112.8(4) . . ?
O5 C9 C10 111.1(4) . . ?
O5 C9 C20 105.8(3) . . ?
C10 C9 C20 116.8(4) . . ?
O5 C9 C8 113.9(4) . . ?
C10 C9 C8 105.4(4) . . ?
C20 C9 C8 103.8(4) . . ?
C9 C10 C11 105.3(4) . . ?
C9 C10 H10A 110.7 . . ?
C11 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C11 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
N1 C11 C12 113.0(4) . . ?
N1 C11 C10 103.2(3) . . ?
C12 C11 C10 115.8(4) . . ?
N1 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
C13 C12 C17 118.9(5) . . ?
C13 C12 C11 121.7(4) . . ?
C17 C12 C11 119.4(5) . . ?
C12 C13 C14 122.0(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 121.4(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 117.7(7) . . ?
C12 C17 C18 121.5(6) . . ?
C16 C17 C18 120.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 O3 121.6(4) . . ?
O4 C19 C8 129.1(5) . . ?
O3 C19 C8 109.1(4) . . ?
O3 C20 C21 110.5(4) . . ?
O3 C20 C9 106.4(4) . . ?
C21 C20 C9 103.6(4) . . ?
O3 C20 H20 112.0 . . ?
C21 C20 H20 112.0 . . ?
C9 C20 H20 112.0 . . ?
O7 C21 C22 114.9(4) . . ?
O7 C21 C20 114.1(4) . . ?
C22 C21 C20 102.6(4) . . ?
O7 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
C20 C21 H21 108.3 . . ?
O6 C22 O5 111.1(4) . . ?
O6 C22 C21 106.4(4) . . ?
O5 C22 C21 102.8(4) . . ?
O6 C22 H22 112.0 . . ?
O5 C22 H22 112.0 . . ?
C21 C22 H22 112.0 . . ?
O8 C23 O9 125.5(5) . . ?
O8 C23 C8 125.3(4) . . ?
O9 C23 C8 109.2(4) . . ?
C25 C24 O9 108.3(5) . . ?
C25 C24 H24A 110.0 . . ?
O9 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
O9 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 N1 C11 113.7(3) . . ?
C8 N1 S1 122.1(3) . . ?
C11 N1 S1 119.8(3) . . ?
C19 O3 C20 112.7(3) . . ?
C9 O5 C22 109.4(3) . . ?
C22 O6 H6A 109.5 . . ?
C21 O7 H7 109.5 . . ?
C23 O9 C24 115.2(4) . . ?
O2 S1 O1 120.4(2) . . ?
O2 S1 N1 107.3(2) . . ?
O1 S1 N1 105.9(2) . . ?
O2 S1 C4 108.0(2) . . ?
O1 S1 C4 107.6(2) . . ?
N1 S1 C4 107.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.9(9) . . . . ?
C7 C1 C2 C3 179.2(6) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C3 C4 S1 178.9(4) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
S1 C4 C5 C6 -179.0(4) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
C7 C1 C6 C5 -179.3(6) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
N1 C8 C9 O5 -151.5(3) . . . . ?
C19 C8 C9 O5 95.2(4) . . . . ?
C23 C8 C9 O5 -27.9(5) . . . . ?
N1 C8 C9 C10 -29.5(4) . . . . ?
C19 C8 C9 C10 -142.7(4) . . . . ?
C23 C8 C9 C10 94.2(4) . . . . ?
N1 C8 C9 C20 93.9(4) . . . . ?
C19 C8 C9 C20 -19.4(4) . . . . ?
C23 C8 C9 C20 -142.4(4) . . . . ?
O5 C9 C10 C11 157.4(4) . . . . ?
C20 C9 C10 C11 -81.2(5) . . . . ?
C8 C9 C10 C11 33.5(5) . . . . ?
C9 C10 C11 N1 -23.3(4) . . . . ?
C9 C10 C11 C12 100.7(5) . . . . ?
N1 C11 C12 C13 23.7(6) . . . . ?
C10 C11 C12 C13 -95.1(5) . . . . ?
N1 C11 C12 C17 -157.5(4) . . . . ?
C10 C11 C12 C17 83.7(5) . . . . ?
C17 C12 C13 C14 2.2(8) . . . . ?
C11 C12 C13 C14 -179.0(5) . . . . ?
C12 C13 C14 C15 -0.8(9) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C13 C12 C17 C16 -2.3(8) . . . . ?
C11 C12 C17 C16 178.9(5) . . . . ?
C13 C12 C17 C18 178.3(6) . . . . ?
C11 C12 C17 C18 -0.5(8) . . . . ?
C15 C16 C17 C12 1.2(10) . . . . ?
C15 C16 C17 C18 -179.4(7) . . . . ?
N1 C8 C19 O4 88.3(6) . . . . ?
C23 C8 C19 O4 -41.5(7) . . . . ?
C9 C8 C19 O4 -164.1(5) . . . . ?
N1 C8 C19 O3 -86.7(4) . . . . ?
C23 C8 C19 O3 143.6(4) . . . . ?
C9 C8 C19 O3 20.9(5) . . . . ?
O5 C9 C20 O3 -108.0(4) . . . . ?
C10 C9 C20 O3 127.8(4) . . . . ?
C8 C9 C20 O3 12.3(4) . . . . ?
O5 C9 C20 C21 8.6(5) . . . . ?
C10 C9 C20 C21 -115.6(4) . . . . ?
C8 C9 C20 C21 128.9(4) . . . . ?
O3 C20 C21 O7 -40.5(6) . . . . ?
C9 C20 C21 O7 -154.1(4) . . . . ?
O3 C20 C21 C22 84.4(4) . . . . ?
C9 C20 C21 C22 -29.1(5) . . . . ?
O7 C21 C22 O6 47.2(5) . . . . ?
C20 C21 C22 O6 -77.2(5) . . . . ?
O7 C21 C22 O5 164.0(4) . . . . ?
C20 C21 C22 O5 39.6(5) . . . . ?
N1 C8 C23 O8 -143.9(5) . . . . ?
C19 C8 C23 O8 -17.1(7) . . . . ?
C9 C8 C23 O8 100.3(6) . . . . ?
N1 C8 C23 O9 37.7(5) . . . . ?
C19 C8 C23 O9 164.5(4) . . . . ?
C9 C8 C23 O9 -78.1(5) . . . . ?
C19 C8 N1 C11 124.3(4) . . . . ?
C23 C8 N1 C11 -106.8(4) . . . . ?
C9 C8 N1 C11 15.3(5) . . . . ?
C19 C8 N1 S1 -79.3(4) . . . . ?
C23 C8 N1 S1 49.6(5) . . . . ?
C9 C8 N1 S1 171.8(3) . . . . ?
C12 C11 N1 C8 -121.3(4) . . . . ?
C10 C11 N1 C8 4.6(5) . . . . ?
C12 C11 N1 S1 81.7(4) . . . . ?
C10 C11 N1 S1 -152.4(3) . . . . ?
O4 C19 O3 C20 170.7(5) . . . . ?
C8 C19 O3 C20 -13.9(5) . . . . ?
C21 C20 O3 C19 -111.2(4) . . . . ?
C9 C20 O3 C19 0.6(5) . . . . ?
C10 C9 O5 C22 144.8(4) . . . . ?
C20 C9 O5 C22 17.1(5) . . . . ?
C8 C9 O5 C22 -96.3(4) . . . . ?
O6 C22 O5 C9 77.6(5) . . . . ?
C21 C22 O5 C9 -35.9(5) . . . . ?
O8 C23 O9 C24 10.8(8) . . . . ?
C8 C23 O9 C24 -170.7(4) . . . . ?
C25 C24 O9 C23 157.6(6) . . . . ?
C8 N1 S1 O2 -135.3(3) . . . . ?
C11 N1 S1 O2 19.7(4) . . . . ?
C8 N1 S1 O1 -5.6(4) . . . . ?
C11 N1 S1 O1 149.5(3) . . . . ?
C8 N1 S1 C4 109.0(4) . . . . ?
C11 N1 S1 C4 -96.0(4) . . . . ?
C3 C4 S1 O2 158.2(4) . . . . ?
C5 C4 S1 O2 -22.7(5) . . . . ?
C3 C4 S1 O1 26.9(4) . . . . ?
C5 C4 S1 O1 -154.1(4) . . . . ?
C3 C4 S1 N1 -86.6(4) . . . . ?
C5 C4 S1 N1 92.5(4) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_zhangjh_0702
_database_code_depnum_ccdc_archive 'CCDC 2025967'
loop_
_audit_author_name
_audit_author_address
jiehui
;Lanzhou University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H41 N O11 S'
_chemical_formula_sum            'C33 H41 N O11 S'
_chemical_formula_weight         659.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.7929(2)
_cell_length_b                   14.1343(3)
_cell_length_c                   22.1643(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3381.19(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    295.08(10)
_cell_measurement_theta_max      69.8280
_cell_measurement_theta_min      6.2560
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7827
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        66.571
_diffrn_reflns_theta_max         66.571
_diffrn_reflns_theta_min         3.989
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.08(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 100.00   1.00    1.00    --   54.00  57.00   0.00   56
  2  ω    103.00 165.00   1.00    1.00    --  108.00 111.00  60.00   62
  3  ω    118.00 171.00   1.00    1.00    --  108.00 111.00 -30.00   53
  4  ω     44.00  85.00   1.00    1.00    --  108.00 -63.00 120.00   41
  5  ω     42.00 130.00   1.00    1.00    --  108.00 -63.00   0.00   88
  6  ω     62.00 125.00   1.00    1.00    --  108.00 -63.00 -90.00   63
  7  ω     29.00  84.00   1.00    1.00    --   54.00 -77.00  60.00   55
  8  ω     -2.00  23.00   1.00    1.00    --    0.00  58.00 161.00   25
  9  ω    -13.00  51.00   1.00    1.00    --   54.00 -57.00 -90.00   64
 10  ω    -14.00  22.00   1.00    1.00    --    0.00  57.00-150.00   36
 11  ω     27.00  65.00   1.00    1.00    --    0.00  57.00-150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0767417000
_diffrn_orient_matrix_UB_12      -0.0012367000
_diffrn_orient_matrix_UB_13      0.0586558000
_diffrn_orient_matrix_UB_21      -0.0862957000
_diffrn_orient_matrix_UB_22      0.0753904000
_diffrn_orient_matrix_UB_23      0.0274052000
_diffrn_orient_matrix_UB_31      -0.0838618000
_diffrn_orient_matrix_UB_32      -0.0786754000
_diffrn_orient_matrix_UB_33      0.0253488000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_full    0.681
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                4695
_reflns_number_total             5138
_reflns_odcompleteness_completeness 99.80
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 1494 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.062
_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)+(0.0437P)²+0.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H16C(0.5) H16D(0.5) H16A(0.5) H16B(0.5) H18A(0.6) H18B(0.6)
 H18C(0.4) H18D(0.4) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C19(0.6) H19A(0.6)
 H19B(0.6) H19C(0.6) C17B(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C19B(0.4)
 H19D(0.4) H19E(0.4) H19F(0.4)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C16(H16C,H16D), C16(H16A,H16B), C18(H18A,H18B), C18(H18C,H18D)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
 C30(H30), C31(H31)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.72885(7) -0.45341(5) -0.22170(3) 0.04470(18) Uani 1 1 d . . . . .
O1 O -0.73672(16) -0.63521(12) -0.05274(8) 0.0355(4) Uani 1 1 d . . . . .
O2 O -0.81544(19) -0.65565(15) 0.04109(9) 0.0456(5) Uani 1 1 d . . . . .
O3 O -0.6550(2) -0.76157(15) 0.04258(9) 0.0471(5) Uani 1 1 d . . . . .
O4 O -0.7279(2) -0.89357(14) -0.09101(10) 0.0483(5) Uani 1 1 d . . . . .
O5 O -0.6051(2) -0.81093(14) -0.15539(10) 0.0488(5) Uani 1 1 d . . . . .
O6 O -0.4787(2) -0.55978(17) -0.07314(11) 0.0571(6) Uani 1 1 d . . . . .
O7 O -0.6236(2) -0.44739(15) -0.08234(11) 0.0553(6) Uani 1 1 d . . . . .
O8 O -0.4450(2) -0.61946(17) -0.19192(11) 0.0602(6) Uani 1 1 d . . . . .
O9 O -0.6209(2) -0.65433(15) -0.24048(10) 0.0492(5) Uani 1 1 d . . . . .
O10 O -0.59948(19) -0.43285(15) -0.22099(11) 0.0557(6) Uani 1 1 d . . . . .
O11 O -0.7871(2) -0.48284(16) -0.27642(10) 0.0623(6) Uani 1 1 d . . . . .
N1 N -0.7509(2) -0.53414(16) -0.16922(10) 0.0376(5) Uani 1 1 d . . . . .
C1 C -0.7072(2) -0.67160(18) -0.11107(12) 0.0340(6) Uani 1 1 d . . . . .
C2 C -0.6171(3) -0.75537(19) -0.10195(13) 0.0368(6) Uani 1 1 d . . . . .
H2 H -0.535523 -0.730977 -0.090347 0.044 Uiso 1 1 calc R U . . .
C3 C -0.6606(3) -0.82709(18) -0.05486(13) 0.0388(6) Uani 1 1 d . . . . .
H3 H -0.587825 -0.858869 -0.037843 0.047 Uiso 1 1 calc R U . . .
C4 C -0.7390(3) -0.78954(19) -0.00369(13) 0.0394(6) Uani 1 1 d . . . . .
H4 H -0.795771 -0.838454 0.011082 0.047 Uiso 1 1 calc R U . . .
C5 C -0.8083(3) -0.6974(2) -0.01537(13) 0.0393(6) Uani 1 1 d . . . . .
H5 H -0.890715 -0.708942 -0.032404 0.047 Uiso 1 1 calc R U . . .
C6 C -0.8220(3) -0.6888(2) -0.14895(13) 0.0397(6) Uani 1 1 d . . . . .
H6A H -0.885986 -0.719074 -0.125054 0.048 Uiso 1 1 calc R U . . .
H6B H -0.802676 -0.729031 -0.183113 0.048 Uiso 1 1 calc R U . . .
C7 C -0.8656(3) -0.5908(2) -0.17061(14) 0.0423(7) Uani 1 1 d . . . . .
H7 H -0.892287 -0.596610 -0.212714 0.051 Uiso 1 1 calc R U . . .
C8 C -0.6438(2) -0.58512(19) -0.14418(13) 0.0366(6) Uani 1 1 d . . . . .
C9 C -0.7112(3) -0.6886(2) 0.07699(14) 0.0439(7) Uani 1 1 d . . . . .
C10 C -0.6189(4) -0.6102(3) 0.08509(19) 0.0663(10) Uani 1 1 d . . . . .
H10A H -0.549641 -0.632875 0.108058 0.099 Uiso 1 1 calc R U . . .
H10B H -0.657333 -0.558512 0.106096 0.099 Uiso 1 1 calc R U . . .
H10C H -0.590821 -0.588942 0.046287 0.099 Uiso 1 1 calc R U . . .
C11 C -0.7635(4) -0.7256(2) 0.13556(14) 0.0564(8) Uani 1 1 d . . . . .
H11A H -0.809840 -0.782307 0.127940 0.085 Uiso 1 1 calc R U . . .
H11B H -0.816972 -0.678762 0.153050 0.085 Uiso 1 1 calc R U . . .
H11C H -0.696919 -0.739239 0.162937 0.085 Uiso 1 1 calc R U . . .
C12 C -0.6537(3) -0.9041(2) -0.14382(14) 0.0506(8) Uani 1 1 d . . . . .
C13 C -0.7338(4) -0.9337(3) -0.19588(17) 0.0784(12) Uani 1 1 d . . . . .
H13A H -0.806387 -0.894500 -0.197204 0.118 Uiso 1 1 calc R U . . .
H13B H -0.757890 -0.998576 -0.190872 0.118 Uiso 1 1 calc R U . . .
H13C H -0.688284 -0.926842 -0.232839 0.118 Uiso 1 1 calc R U . . .
C14 C -0.5468(4) -0.9721(2) -0.13340(17) 0.0644(10) Uani 1 1 d . . . . .
H14A H -0.498390 -0.977195 -0.169598 0.097 Uiso 1 1 calc R U . . .
H14B H -0.578803 -1.033251 -0.122784 0.097 Uiso 1 1 calc R U . . .
H14C H -0.495587 -0.948864 -0.101229 0.097 Uiso 1 1 calc R U . . .
C15 C -0.5701(3) -0.5301(2) -0.09655(14) 0.0432(7) Uani 1 1 d . . . . .
C16 C -0.5674(5) -0.3957(3) -0.0327(2) 0.0877(15) Uani 1 1 d . . . . .
H16C H -0.510824 -0.347287 -0.046957 0.105 Uiso 0.5 1 calc R U P A 2
H16D H -0.524252 -0.437589 -0.005120 0.105 Uiso 0.5 1 calc R U P A 2
H16A H -0.557438 -0.439669 0.000553 0.105 Uiso 0.5 1 calc R U P B 1
H16B H -0.484868 -0.377168 -0.045383 0.105 Uiso 0.5 1 calc R U P B 1
C18 C -0.5488(4) -0.7013(3) -0.28696(17) 0.0668(10) Uani 1 1 d . . . . .
H18A H -0.474677 -0.665208 -0.296000 0.080 Uiso 0.6 1 calc R U P C 1
H18B H -0.524457 -0.763999 -0.273719 0.080 Uiso 0.6 1 calc R U P C 1
H18C H -0.492505 -0.746708 -0.268956 0.080 Uiso 0.4 1 calc R U P D 2
H18D H -0.500608 -0.655377 -0.309464 0.080 Uiso 0.4 1 calc R U P D 2
C20 C -0.9700(3) -0.5455(2) -0.13504(15) 0.0492(8) Uani 1 1 d . . . . .
C21 C -0.9505(3) -0.4952(3) -0.08263(18) 0.0625(10) Uani 1 1 d . . . . .
H21 H -0.870296 -0.487615 -0.068143 0.075 Uiso 1 1 calc R U . . .
C22 C -1.0489(4) -0.4558(3) -0.0511(2) 0.0843(13) Uani 1 1 d . . . . .
H22 H -1.034503 -0.421853 -0.015873 0.101 Uiso 1 1 calc R U . . .
C23 C -1.1672(4) -0.4670(4) -0.0722(3) 0.0947(17) Uani 1 1 d . . . . .
H23 H -1.233432 -0.441962 -0.050666 0.114 Uiso 1 1 calc R U . . .
C24 C -1.1884(4) -0.5150(4) -0.1251(3) 0.0980(18) Uani 1 1 d . . . . .
H24 H -1.268584 -0.520816 -0.140078 0.118 Uiso 1 1 calc R U . . .
C25 C -1.0906(3) -0.5544(3) -0.1558(2) 0.0693(11) Uani 1 1 d . . . . .
H25 H -1.105630 -0.587781 -0.191229 0.083 Uiso 1 1 calc R U . . .
C26 C -0.8102(3) -0.3527(2) -0.19715(15) 0.0455(7) Uani 1 1 d . . . . .
C27 C -0.9311(3) -0.3390(3) -0.21555(19) 0.0631(9) Uani 1 1 d . . . . .
H27 H -0.970932 -0.383287 -0.239747 0.076 Uiso 1 1 calc R U . . .
C28 C -0.9915(4) -0.2577(3) -0.1971(2) 0.0758(12) Uani 1 1 d . . . . .
H28 H -1.073098 -0.247963 -0.209150 0.091 Uiso 1 1 calc R U . . .
C29 C -0.9346(4) -0.1905(3) -0.16148(19) 0.0685(11) Uani 1 1 d . . . . .
C30 C -0.8139(4) -0.2061(3) -0.1444(2) 0.0697(11) Uani 1 1 d . . . . .
H30 H -0.773811 -0.161587 -0.120412 0.084 Uiso 1 1 calc R U . . .
C31 C -0.7507(3) -0.2867(2) -0.16215(17) 0.0578(9) Uani 1 1 d . . . . .
H31 H -0.668835 -0.295947 -0.150501 0.069 Uiso 1 1 calc R U . . .
C32 C -1.0009(5) -0.1011(3) -0.1422(2) 0.1043(18) Uani 1 1 d . . . . .
H32A H -0.957287 -0.072725 -0.109092 0.156 Uiso 1 1 calc R U . . .
H32B H -1.083772 -0.116388 -0.129920 0.156 Uiso 1 1 calc R U . . .
H32C H -1.003568 -0.057598 -0.175437 0.156 Uiso 1 1 calc R U . . .
C33 C -0.5546(3) -0.6209(2) -0.19437(14) 0.0436(7) Uani 1 1 d . . . . .
C17 C -0.6253(17) -0.3160(10) -0.0103(9) 0.128(7) Uani 0.5 1 d . . P E 1
H17A H -0.694344 -0.300011 -0.035619 0.192 Uiso 0.5 1 calc R U P E 1
H17B H -0.567626 -0.264311 -0.009604 0.192 Uiso 0.5 1 calc R U P E 1
H17C H -0.654171 -0.328296 0.029914 0.192 Uiso 0.5 1 calc R U P E 1
C19 C -0.6275(18) -0.7075(10) -0.3398(8) 0.095(4) Uani 0.6 1 d . . P F 1
H19A H -0.694204 -0.750726 -0.332013 0.143 Uiso 0.6 1 calc R U P F 1
H19B H -0.579760 -0.729676 -0.373447 0.143 Uiso 0.6 1 calc R U P F 1
H19C H -0.660706 -0.646071 -0.348820 0.143 Uiso 0.6 1 calc R U P F 1
C17B C -0.6905(16) -0.3501(11) -0.0020(8) 0.109(5) Uani 0.5 1 d . . P E 2
H17D H -0.668787 -0.321457 0.035823 0.163 Uiso 0.5 1 calc R U P E 2
H17E H -0.750777 -0.398888 0.004671 0.163 Uiso 0.5 1 calc R U P E 2
H17F H -0.724541 -0.302924 -0.028410 0.163 Uiso 0.5 1 calc R U P E 2
C19B C -0.644(3) -0.7535(15) -0.3303(14) 0.108(8) Uani 0.4 1 d . . P F 2
H19D H -0.687183 -0.801678 -0.308176 0.161 Uiso 0.4 1 calc R U P F 2
H19E H -0.599813 -0.781986 -0.363266 0.161 Uiso 0.4 1 calc R U P F 2
H19F H -0.702539 -0.708506 -0.345812 0.161 Uiso 0.4 1 calc R U P F 2


_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 O10 1.426(2) . ?
S1 O11 1.428(2) . ?
S1 N1 1.647(2) . ?
S1 C26 1.758(3) . ?
O1 C1 1.427(3) . ?
O1 C5 1.434(3) . ?
O2 C5 1.386(3) . ?
O2 C9 1.455(4) . ?
O3 C4 1.425(3) . ?
O3 C9 1.419(4) . ?
O4 C3 1.433(3) . ?
O4 C12 1.426(4) . ?
O5 C2 1.427(3) . ?
O5 C12 1.440(4) . ?
O6 C15 1.191(4) . ?
O7 C15 1.341(4) . ?
O7 C16 1.453(5) . ?
O8 C33 1.184(4) . ?
O9 C18 1.452(4) . ?
O9 C33 1.335(4) . ?
N1 C7 1.475(4) . ?
N1 C8 1.471(3) . ?
C1 C2 1.545(4) . ?
C1 C6 1.517(4) . ?
C1 C8 1.581(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.529(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.512(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.524(4) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.539(4) . ?
C7 H7 0.9800 . ?
C7 C20 1.517(4) . ?
C8 C15 1.533(4) . ?
C8 C33 1.556(4) . ?
C9 C10 1.500(4) . ?
C9 C11 1.509(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.501(5) . ?
C12 C14 1.519(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.381(17) . ?
C16 C17B 1.626(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19 1.45(2) . ?
C18 C19B 1.59(3) . ?
C20 C21 1.378(5) . ?
C20 C25 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(5) . ?
C26 C31 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(6) . ?
C29 C30 1.374(6) . ?
C29 C32 1.514(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 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
O10 S1 O11 119.98(15) . . ?
O10 S1 N1 105.94(13) . . ?
O10 S1 C26 108.69(15) . . ?
O11 S1 N1 109.55(13) . . ?
O11 S1 C26 106.19(15) . . ?
N1 S1 C26 105.67(13) . . ?
C1 O1 C5 115.01(19) . . ?
C5 O2 C9 108.3(2) . . ?
C9 O3 C4 108.5(2) . . ?
C12 O4 C3 104.0(2) . . ?
C2 O5 C12 108.8(2) . . ?
C15 O7 C16 115.9(3) . . ?
C33 O9 C18 114.7(3) . . ?
C7 N1 S1 118.87(19) . . ?
C8 N1 S1 119.50(17) . . ?
C8 N1 C7 113.7(2) . . ?
O1 C1 C2 107.3(2) . . ?
O1 C1 C6 112.1(2) . . ?
O1 C1 C8 103.8(2) . . ?
C2 C1 C8 112.4(2) . . ?
C6 C1 C2 117.7(2) . . ?
C6 C1 C8 102.7(2) . . ?
O5 C2 C1 111.7(2) . . ?
O5 C2 H2 109.3 . . ?
O5 C2 C3 103.3(2) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 C1 113.9(2) . . ?
C3 C2 H2 109.3 . . ?
O4 C3 C2 102.0(2) . . ?
O4 C3 H3 108.7 . . ?
O4 C3 C4 111.5(2) . . ?
C2 C3 H3 108.7 . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 H3 108.7 . . ?
O3 C4 C3 106.3(2) . . ?
O3 C4 H4 110.7 . . ?
O3 C4 C5 101.4(2) . . ?
C3 C4 H4 110.7 . . ?
C3 C4 C5 116.6(2) . . ?
C5 C4 H4 110.7 . . ?
O1 C5 C4 111.0(2) . . ?
O1 C5 H5 111.6 . . ?
O2 C5 O1 106.9(2) . . ?
O2 C5 C4 103.8(2) . . ?
O2 C5 H5 111.6 . . ?
C4 C5 H5 111.6 . . ?
C1 C6 H6A 110.5 . . ?
C1 C6 H6B 110.5 . . ?
C1 C6 C7 106.2(2) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
N1 C7 C6 103.0(2) . . ?
N1 C7 H7 108.2 . . ?
N1 C7 C20 112.5(3) . . ?
C6 C7 H7 108.2 . . ?
C20 C7 C6 116.4(2) . . ?
C20 C7 H7 108.2 . . ?
N1 C8 C1 102.3(2) . . ?
N1 C8 C15 114.8(2) . . ?
N1 C8 C33 112.1(2) . . ?
C15 C8 C1 107.3(2) . . ?
C15 C8 C33 109.6(2) . . ?
C33 C8 C1 110.4(2) . . ?
O2 C9 C10 110.0(3) . . ?
O2 C9 C11 107.0(3) . . ?
O3 C9 O2 105.6(2) . . ?
O3 C9 C10 108.6(3) . . ?
O3 C9 C11 111.7(2) . . ?
C10 C9 C11 113.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 104.8(2) . . ?
O4 C12 C13 109.7(3) . . ?
O4 C12 C14 111.6(3) . . ?
O5 C12 C13 109.1(3) . . ?
O5 C12 C14 109.2(3) . . ?
C13 C12 C14 112.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C15 O7 124.1(3) . . ?
O6 C15 C8 123.4(3) . . ?
O7 C15 C8 112.4(3) . . ?
O7 C16 H16C 111.8 . . ?
O7 C16 H16D 111.8 . . ?
O7 C16 H16A 107.4 . . ?
O7 C16 H16B 107.4 . . ?
O7 C16 C17B 100.1(6) . . ?
H16C C16 H16D 109.5 . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 O7 119.6(9) . . ?
C17 C16 H16A 107.4 . . ?
C17 C16 H16B 107.4 . . ?
C17B C16 H16C 111.8 . . ?
C17B C16 H16D 111.8 . . ?
O9 C18 H18A 110.4 . . ?
O9 C18 H18B 110.4 . . ?
O9 C18 H18C 110.3 . . ?
O9 C18 H18D 110.3 . . ?
O9 C18 C19B 107.2(11) . . ?
H18A C18 H18B 108.6 . . ?
H18C C18 H18D 108.5 . . ?
C19 C18 O9 106.7(7) . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C19B C18 H18C 110.3 . . ?
C19B C18 H18D 110.3 . . ?
C21 C20 C7 122.9(3) . . ?
C21 C20 C25 118.0(3) . . ?
C25 C20 C7 119.1(3) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
C27 C26 S1 119.6(3) . . ?
C31 C26 S1 119.5(2) . . ?
C31 C26 C27 120.8(3) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C32 121.7(4) . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 C32 120.3(5) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 119.3(3) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 O9 125.3(3) . . ?
O8 C33 C8 125.4(3) . . ?
O9 C33 C8 109.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 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 C7 C6 144.05(19) . . . . ?
S1 N1 C7 C20 -89.8(3) . . . . ?
S1 N1 C8 C1 -164.84(18) . . . . ?
S1 N1 C8 C15 79.3(3) . . . . ?
S1 N1 C8 C33 -46.6(3) . . . . ?
S1 C26 C27 C28 -178.0(3) . . . . ?
S1 C26 C31 C30 178.1(3) . . . . ?
O1 C1 C2 O5 165.9(2) . . . . ?
O1 C1 C2 C3 49.4(3) . . . . ?
O1 C1 C6 C7 76.0(3) . . . . ?
O1 C1 C8 N1 -86.3(2) . . . . ?
O1 C1 C8 C15 34.8(3) . . . . ?
O1 C1 C8 C33 154.2(2) . . . . ?
O3 C4 C5 O1 79.5(3) . . . . ?
O3 C4 C5 O2 -35.0(3) . . . . ?
O4 C3 C4 O3 154.2(2) . . . . ?
O4 C3 C4 C5 -93.7(3) . . . . ?
O5 C2 C3 O4 -29.7(3) . . . . ?
O5 C2 C3 C4 -151.5(2) . . . . ?
O10 S1 N1 C7 -161.8(2) . . . . ?
O10 S1 N1 C8 -14.8(2) . . . . ?
O10 S1 C26 C27 154.2(3) . . . . ?
O10 S1 C26 C31 -22.9(3) . . . . ?
O11 S1 N1 C7 -31.0(3) . . . . ?
O11 S1 N1 C8 116.0(2) . . . . ?
O11 S1 C26 C27 23.8(3) . . . . ?
O11 S1 C26 C31 -153.2(3) . . . . ?
N1 S1 C26 C27 -92.5(3) . . . . ?
N1 S1 C26 C31 90.5(3) . . . . ?
N1 C7 C20 C21 -35.3(4) . . . . ?
N1 C7 C20 C25 144.7(3) . . . . ?
N1 C8 C15 O6 -177.6(3) . . . . ?
N1 C8 C15 O7 5.4(3) . . . . ?
N1 C8 C33 O8 139.7(3) . . . . ?
N1 C8 C33 O9 -40.9(3) . . . . ?
C1 O1 C5 O2 173.1(2) . . . . ?
C1 O1 C5 C4 60.6(3) . . . . ?
C1 C2 C3 O4 91.7(3) . . . . ?
C1 C2 C3 C4 -30.2(4) . . . . ?
C1 C6 C7 N1 25.1(3) . . . . ?
C1 C6 C7 C20 -98.5(3) . . . . ?
C1 C8 C15 O6 69.5(3) . . . . ?
C1 C8 C15 O7 -107.5(3) . . . . ?
C1 C8 C33 O8 -106.9(3) . . . . ?
C1 C8 C33 O9 72.5(3) . . . . ?
C2 O5 C12 O4 17.7(3) . . . . ?
C2 O5 C12 C13 135.1(3) . . . . ?
C2 O5 C12 C14 -101.9(3) . . . . ?
C2 C1 C6 C7 -158.8(2) . . . . ?
C2 C1 C8 N1 158.0(2) . . . . ?
C2 C1 C8 C15 -80.8(3) . . . . ?
C2 C1 C8 C33 38.6(3) . . . . ?
C2 C3 C4 O3 -89.0(3) . . . . ?
C2 C3 C4 C5 23.1(4) . . . . ?
C3 O4 C12 O5 -37.3(3) . . . . ?
C3 O4 C12 C13 -154.2(3) . . . . ?
C3 O4 C12 C14 80.8(3) . . . . ?
C3 C4 C5 O1 -35.5(3) . . . . ?
C3 C4 C5 O2 -149.9(2) . . . . ?
C4 O3 C9 O2 -15.0(3) . . . . ?
C4 O3 C9 C10 -132.9(3) . . . . ?
C4 O3 C9 C11 101.0(3) . . . . ?
C5 O1 C1 C2 -67.4(3) . . . . ?
C5 O1 C1 C6 63.3(3) . . . . ?
C5 O1 C1 C8 173.4(2) . . . . ?
C5 O2 C9 O3 -8.8(3) . . . . ?
C5 O2 C9 C10 108.2(3) . . . . ?
C5 O2 C9 C11 -127.9(2) . . . . ?
C6 C1 C2 O5 38.4(3) . . . . ?
C6 C1 C2 C3 -78.1(3) . . . . ?
C6 C1 C8 N1 30.6(3) . . . . ?
C6 C1 C8 C15 151.8(2) . . . . ?
C6 C1 C8 C33 -88.8(3) . . . . ?
C6 C7 C20 C21 83.3(4) . . . . ?
C6 C7 C20 C25 -96.8(4) . . . . ?
C7 N1 C8 C1 -16.2(3) . . . . ?
C7 N1 C8 C15 -132.0(2) . . . . ?
C7 N1 C8 C33 102.0(3) . . . . ?
C7 C20 C21 C22 -179.3(4) . . . . ?
C7 C20 C25 C24 179.7(4) . . . . ?
C8 N1 C7 C6 -4.8(3) . . . . ?
C8 N1 C7 C20 121.4(2) . . . . ?
C8 C1 C2 O5 -80.6(3) . . . . ?
C8 C1 C2 C3 162.9(2) . . . . ?
C8 C1 C6 C7 -34.8(3) . . . . ?
C9 O2 C5 O1 -90.2(2) . . . . ?
C9 O2 C5 C4 27.1(3) . . . . ?
C9 O3 C4 C3 152.7(2) . . . . ?
C9 O3 C4 C5 30.3(3) . . . . ?
C12 O4 C3 C2 41.2(3) . . . . ?
C12 O4 C3 C4 166.6(2) . . . . ?
C12 O5 C2 C1 -115.3(3) . . . . ?
C12 O5 C2 C3 7.5(3) . . . . ?
C15 O7 C16 C17 -172.0(10) . . . . ?
C15 O7 C16 C17B -144.3(7) . . . . ?
C15 C8 C33 O8 11.1(4) . . . . ?
C15 C8 C33 O9 -169.5(2) . . . . ?
C16 O7 C15 O6 -3.6(5) . . . . ?
C16 O7 C15 C8 173.3(3) . . . . ?
C18 O9 C33 O8 7.1(4) . . . . ?
C18 O9 C33 C8 -172.3(2) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C20 C25 C24 -0.3(6) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C26 S1 N1 C7 83.0(2) . . . . ?
C26 S1 N1 C8 -130.0(2) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C27 C26 C31 C30 1.1(5) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C27 C28 C29 C32 179.2(4) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C26 -0.5(6) . . . . ?
C31 C26 C27 C28 -1.0(5) . . . . ?
C32 C29 C30 C31 -179.1(4) . . . . ?
C33 O9 C18 C19 -163.6(6) . . . . ?
C33 O9 C18 C19B 168.8(11) . . . . ?
C33 C8 C15 O6 -50.4(4) . . . . ?
C33 C8 C15 O7 132.6(2) . . . . ?

_olex2_date_sample_data_collection 2020-07-03
_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 1.548
_oxdiff_exptl_absorpt_empirical_full_min 0.611
####################################################################### 
# 
# 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_zhangjh_0903
_database_code_depnum_ccdc_archive 'CCDC 2027410'
loop_
_audit_author_name
_audit_author_address
niaogankaihuan
;Lanzhou University
China
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H43 N3 O12 S'
_chemical_formula_sum            'C41 H43 N3 O12 S'
_chemical_formula_weight         801.84
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6704(12)
_cell_length_b                   19.5166(19)
_cell_length_c                   11.8028(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.959(10)
_cell_angle_gamma                90
_cell_volume                     2647.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    292.5(2)
_cell_measurement_theta_max      56.8800
_cell_measurement_theta_min      7.4060
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19288
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_temperature      292.5(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  149.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  102.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.00  164.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   44.00  124.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   74.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega   29.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   25.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega  -42.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   33.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega  -69.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 17 omega  -63.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  135.0000 -146.0000 48

#__ type_ start__ end____ width___ exp.time_
 18 omega  -16.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega   71.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 20 omega   69.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 21 omega   67.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   90.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 23 omega   79.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 24 omega   62.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 25 omega  120.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 26 omega  123.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   75.00  101.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega  -15.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 29 omega   43.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   65.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 31 omega  -19.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -19.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 32 omega   23.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  -11.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 34 omega   77.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega  116.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   78.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   83.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 38 omega   38.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 39 omega   97.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   59.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   90.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -30.0000 19
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0557569000
_diffrn_orient_matrix_UB_12      -0.0445648000
_diffrn_orient_matrix_UB_13      0.0834855000
_diffrn_orient_matrix_UB_21      -0.1129579000
_diffrn_orient_matrix_UB_22      0.0422038000
_diffrn_orient_matrix_UB_23      -0.0284533000
_diffrn_orient_matrix_UB_31      -0.0458709000
_diffrn_orient_matrix_UB_32      -0.0496500000
_diffrn_orient_matrix_UB_33      -0.0988798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.701
_reflns_Friedel_fraction_max     0.701
_reflns_number_gt                5501
_reflns_number_total             7975
_reflns_odcompleteness_completeness 99.88
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7975
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-S1
 1.62 with sigma of 0.01
3. Rigid bond restraints
 N3, S1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
S1 \\sim N3: within 1.62A with sigma of 0.005 and sigma for terminal atoms of
0.001 within 1.62A
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.008
5.a Ternary CH refined with riding coordinates:
 C5(H5), C2(H2), C28(H28), C20(H20), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C19(H19), C39(H39), C23(H23), C9(H9), C18(H18), C14(H14), C15(H15),
 C16(H16), C17(H17), C26(H26), C40(H40), C8(H8), C22(H22), C25(H25), C36(H36)
5.d Fitted hexagon refined as free rotating group:
 C18(C13,C14,C15,C16,C17)
5.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C),
 C41(H41A,H41B,H41C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.69872(12) 0.46069(7) 0.79694(11) 0.0733(3) Uani 1 1 d D U . . .
O12 O 0.7709(4) 0.4191(2) 0.7375(3) 0.0922(11) Uani 1 1 d . . . . .
O7 O 0.7298(3) 0.34209(17) 1.0118(3) 0.0767(9) Uani 1 1 d . . . . .
O10 O 0.5275(3) 0.45092(19) 1.0608(3) 0.0813(10) Uani 1 1 d . . . . .
O9 O 0.5677(4) 0.5499(2) 0.9804(4) 0.1063(14) Uani 1 1 d . . . . .
O1 O 1.0275(3) 0.66698(16) 1.0178(3) 0.0672(8) Uani 1 1 d . . . . .
O2 O 1.0775(4) 0.5748(2) 0.8036(3) 0.0944(13) Uani 1 1 d . . . . .
O4 O 1.2004(3) 0.57182(17) 1.1610(3) 0.0790(10) Uani 1 1 d . . . . .
O5 O 1.3118(4) 0.6928(2) 1.4879(3) 0.1014(13) Uani 1 1 d . . . . .
O8 O 0.7372(3) 0.39093(18) 1.1846(3) 0.0819(10) Uani 1 1 d . . . . .
O6 O 1.1683(5) 0.5529(3) 1.4197(4) 0.1164(15) Uani 1 1 d . . . . .
O3 O 1.1939(3) 0.66697(19) 0.8399(3) 0.0822(10) Uani 1 1 d . . . . .
O11 O 0.5879(3) 0.4345(2) 0.8110(3) 0.0920(12) Uani 1 1 d . . . . .
N3 N 0.7688(3) 0.4769(2) 0.9246(3) 0.0655(9) Uani 1 1 d D U . . .
N2 N 1.2566(4) 0.6343(2) 1.3226(3) 0.0730(11) Uani 1 1 d . . . . .
N1 N 1.2046(4) 0.6880(2) 1.1461(3) 0.0682(10) Uani 1 1 d . . . . .
C11 C 1.2182(5) 0.6276(3) 1.2054(4) 0.0682(12) Uani 1 1 d . . . . .
C33 C 0.4112(5) 0.4755(3) 1.0642(6) 0.0977(19) Uani 1 1 d . . . . .
H33A H 0.370787 0.485266 0.987040 0.117 Uiso 1 1 calc R U . . .
H33B H 0.414493 0.517160 1.109416 0.117 Uiso 1 1 calc R U . . .
C21 C 0.9685(4) 0.4404(3) 1.0120(5) 0.0734(13) Uani 1 1 d . . . . .
C5 C 1.1466(4) 0.6846(3) 1.0254(4) 0.0657(12) Uani 1 1 d . . . . .
H5 H 1.150202 0.730316 0.991867 0.079 Uiso 1 1 calc R U . . .
C2 C 1.1110(4) 0.5764(3) 0.9274(4) 0.0655(12) Uani 1 1 d . . . . .
H2 H 1.142212 0.532530 0.959399 0.079 Uiso 1 1 calc R U . . .
C1 C 1.0106(4) 0.6004(2) 0.9779(4) 0.0592(11) Uani 1 1 d . . . . .
C3 C 1.1540(5) 0.6170(3) 0.7543(4) 0.0774(14) Uani 1 1 d . . . . .
C37 C 0.7471(6) 0.6261(4) 0.6122(6) 0.101(2) Uani 1 1 d . . . . .
H37 H 0.806531 0.644695 0.578684 0.122 Uiso 1 1 calc R U . . .
C19 C 0.9138(4) 0.5671(2) 0.9855(4) 0.0652(11) Uani 1 1 d . . . . .
H19 H 0.856441 0.588469 1.018649 0.078 Uiso 1 1 calc R U . . .
C24 C 1.0867(6) 0.3332(4) 1.1374(8) 0.109(2) Uani 1 1 d . U . . .
C27 C 1.1539(8) 0.2767(5) 1.2110(11) 0.184(5) Uani 1 1 d . U . . .
H27A H 1.194573 0.248951 1.163857 0.276 Uiso 1 1 calc R U . . .
H27B H 1.100422 0.248732 1.243851 0.276 Uiso 1 1 calc R U . . .
H27C H 1.208758 0.297210 1.271559 0.276 Uiso 1 1 calc R U . . .
C39 C 0.5575(7) 0.6336(4) 0.6545(6) 0.113(2) Uani 1 1 d . . . . .
H39 H 0.486888 0.656358 0.650201 0.135 Uiso 1 1 calc R U . . .
C28 C 0.7180(4) 0.4658(2) 1.0286(4) 0.0631(11) Uani 1 1 d . . . . .
H28 H 0.765654 0.492834 1.089124 0.076 Uiso 1 1 calc R U . . .
C23 C 1.0618(6) 0.3906(4) 1.1882(7) 0.111(2) Uani 1 1 d . U . . .
H23 H 1.085779 0.394233 1.267291 0.133 Uiso 1 1 calc R U . . .
C9 C 1.2645(6) 0.7549(3) 1.3131(4) 0.0903(18) Uani 1 1 d . . . . .
H9 H 1.280620 0.797749 1.346488 0.108 Uiso 1 1 calc R U . . .
C18 C 1.4622(5) 0.5527(2) 1.3690(4) 0.112(2) Uani 1 1 d G . . . .
H18 H 1.459399 0.593369 1.327462 0.135 Uiso 1 1 calc R U . . .
C13 C 1.3640(4) 0.5299(2) 1.4097(4) 0.0906(18) Uani 1 1 d G . . . .
C14 C 1.3682(5) 0.4691(3) 1.4718(4) 0.125(3) Uani 1 1 d G . . . .
H14 H 1.302533 0.453863 1.499027 0.149 Uiso 1 1 calc R U . . .
C15 C 1.4705(7) 0.4312(3) 1.4931(5) 0.153(4) Uani 1 1 d G U . . .
H15 H 1.473286 0.390604 1.534654 0.184 Uiso 1 1 calc R U . . .
C16 C 1.5686(5) 0.4541(4) 1.4524(6) 0.164(4) Uani 1 1 d G U . . .
H16 H 1.637097 0.428726 1.466686 0.197 Uiso 1 1 calc R U . . .
C17 C 1.5645(4) 0.5148(4) 1.3903(6) 0.162(4) Uani 1 1 d G U . . .
H17 H 1.630155 0.530109 1.363090 0.194 Uiso 1 1 calc R U . . .
C26 C 0.9957(5) 0.3828(3) 0.9549(6) 0.0912(17) Uani 1 1 d . . . . .
H26 H 0.972936 0.378437 0.875752 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7456(8) 0.3252(3) 1.2401(6) 0.108(2) Uani 1 1 d . . . . .
H30A H 0.781893 0.292800 1.194909 0.130 Uiso 1 1 calc R U . . .
H30B H 0.794367 0.328904 1.315262 0.130 Uiso 1 1 calc R U . . .
C40 C 0.5745(6) 0.5717(4) 0.7156(5) 0.0995(19) Uani 1 1 d . . . . .
H40 H 0.514949 0.553278 0.749248 0.119 Uiso 1 1 calc R U . . .
C38 C 0.6416(6) 0.6613(3) 0.6012(5) 0.0941(18) Uani 1 1 d . . . . .
C8 C 1.2283(5) 0.7501(2) 1.2016(4) 0.0777(15) Uani 1 1 d . . . . .
H8 H 1.218288 0.790083 1.158248 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3500(6) 0.4212(4) 1.1170(9) 0.145(3) Uani 1 1 d . . . . .
H34A H 0.375448 0.377193 1.094957 0.218 Uiso 1 1 calc R U . . .
H34B H 0.267720 0.425645 1.091215 0.218 Uiso 1 1 calc R U . . .
H34C H 0.367038 0.425575 1.199226 0.218 Uiso 1 1 calc R U . . .
C7 C 1.0863(6) 0.6527(4) 0.6507(5) 0.108(2) Uani 1 1 d . . . . .
H7A H 1.028477 0.681788 0.674420 0.163 Uiso 1 1 calc R U . . .
H7B H 1.048945 0.619145 0.597206 0.163 Uiso 1 1 calc R U . . .
H7C H 1.138265 0.679835 0.614459 0.163 Uiso 1 1 calc R U . . .
C35 C 0.6792(5) 0.5384(3) 0.7256(4) 0.0703(12) Uani 1 1 d . . . . .
C22 C 1.0009(5) 0.4471(3) 1.1297(5) 0.0876(16) Uani 1 1 d . . . . .
H22 H 0.983911 0.486311 1.168438 0.105 Uiso 1 1 calc R U . . .
C10 C 1.2796(5) 0.6941(3) 1.3847(4) 0.0791(14) Uani 1 1 d . . . . .
C25 C 1.0598(6) 0.3301(4) 1.0212(9) 0.112(2) Uani 1 1 d . U . . .
H25 H 1.084054 0.292372 0.983452 0.134 Uiso 1 1 calc R U . . .
C29 C 0.7288(4) 0.3920(3) 1.0701(4) 0.0654(12) Uani 1 1 d . . . . .
C6 C 1.2534(6) 0.5760(4) 0.7248(6) 0.1015(19) Uani 1 1 d . . . . .
H6A H 1.307903 0.606204 0.697823 0.152 Uiso 1 1 calc R U . . .
H6B H 1.224626 0.543521 0.665665 0.152 Uiso 1 1 calc R U . . .
H6C H 1.291507 0.552158 0.791973 0.152 Uiso 1 1 calc R U . . .
C12 C 1.2588(6) 0.5688(3) 1.3890(4) 0.0828(16) Uani 1 1 d . . . . .
C20 C 0.8951(4) 0.4948(2) 0.9411(4) 0.0650(11) Uani 1 1 d . . . . .
H20 H 0.917099 0.494173 0.864625 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6194(7) 0.7259(4) 0.5329(8) 0.129(3) Uani 1 1 d . . . . .
H41A H 0.686899 0.737226 0.500364 0.194 Uiso 1 1 calc R U . . .
H41B H 0.603167 0.762380 0.582285 0.194 Uiso 1 1 calc R U . . .
H41C H 0.554003 0.719465 0.472322 0.194 Uiso 1 1 calc R U . . .
C36 C 0.7669(5) 0.5647(3) 0.6709(5) 0.0876(16) Uani 1 1 d . . . . .
H36 H 0.836948 0.541388 0.673848 0.105 Uiso 1 1 calc R U . . .
C31 C 0.6345(11) 0.3005(7) 1.2528(12) 0.205(6) Uani 1 1 d . U . . .
H31A H 0.613954 0.318764 1.322123 0.308 Uiso 1 1 calc R U . . .
H31B H 0.636201 0.251418 1.256853 0.308 Uiso 1 1 calc R U . . .
H31C H 0.578058 0.314750 1.188018 0.308 Uiso 1 1 calc R U . . .
C32 C 0.5961(5) 0.4943(3) 1.0181(5) 0.0773(14) Uani 1 1 d . . . . .
C4 C 1.1987(5) 0.6345(3) 0.9510(4) 0.0706(12) Uani 1 1 d . . . . .
H4 H 1.276884 0.619186 0.985459 0.085 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 O12 1.437(4) . ?
S1 O11 1.427(4) . ?
S1 N3 1.616(4) . ?
S1 C35 1.730(5) . ?
O7 C29 1.193(6) . ?
O10 C33 1.446(6) . ?
O10 C32 1.323(6) . ?
O9 C32 1.199(6) . ?
O1 C5 1.419(6) . ?
O1 C1 1.384(5) . ?
O2 C2 1.446(5) . ?
O2 C3 1.413(6) . ?
O4 C11 1.210(6) . ?
O5 C10 1.211(6) . ?
O8 C30 1.437(6) . ?
O8 C29 1.338(6) . ?
O6 C12 1.214(8) . ?
O3 C3 1.424(6) . ?
O3 C4 1.449(6) . ?
N3 C28 1.469(6) . ?
N3 C20 1.495(6) . ?
N2 C11 1.384(6) . ?
N2 C10 1.380(6) . ?
N2 C12 1.498(7) . ?
N1 C11 1.367(6) . ?
N1 C5 1.470(5) . ?
N1 C8 1.382(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.474(10) . ?
C21 C26 1.375(8) . ?
C21 C22 1.381(8) . ?
C21 C20 1.521(7) . ?
C5 H5 0.9800 . ?
C5 C4 1.509(7) . ?
C2 H2 0.9800 . ?
C2 C1 1.480(7) . ?
C2 C4 1.521(7) . ?
C1 C19 1.321(7) . ?
C3 C7 1.507(8) . ?
C3 C6 1.499(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(9) . ?
C37 C36 1.384(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.509(7) . ?
C24 C27 1.532(10) . ?
C24 C23 1.327(10) . ?
C24 C25 1.355(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.403(9) . ?
C39 C38 1.366(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.521(7) . ?
C28 C32 1.512(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.425(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.314(7) . ?
C9 C10 1.449(7) . ?
C18 H18 0.9300 . ?
C18 C13 1.3900 . ?
C18 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 C12 1.428(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.424(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.414(12) . ?
C40 H40 0.9300 . ?
C40 C35 1.370(8) . ?
C38 C41 1.494(8) . ?
C8 H8 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C35 C36 1.400(7) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C20 H20 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C36 H36 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C4 H4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 S1 N3 108.7(2) . . ?
O12 S1 C35 107.2(3) . . ?
O11 S1 O12 118.3(3) . . ?
O11 S1 N3 106.5(2) . . ?
O11 S1 C35 108.9(3) . . ?
N3 S1 C35 106.6(2) . . ?
C32 O10 C33 115.5(4) . . ?
C1 O1 C5 109.2(4) . . ?
C3 O2 C2 108.9(3) . . ?
C29 O8 C30 117.5(5) . . ?
C3 O3 C4 107.5(4) . . ?
C28 N3 S1 122.6(3) . . ?
C28 N3 C20 117.2(3) . . ?
C20 N3 S1 119.7(3) . . ?
C11 N2 C12 114.5(4) . . ?
C10 N2 C11 127.6(4) . . ?
C10 N2 C12 117.4(4) . . ?
C11 N1 C5 116.8(4) . . ?
C11 N1 C8 121.2(4) . . ?
C8 N1 C5 121.4(4) . . ?
O4 C11 N2 121.3(4) . . ?
O4 C11 N1 123.9(4) . . ?
N1 C11 N2 114.8(4) . . ?
O10 C33 H33A 110.2 . . ?
O10 C33 H33B 110.2 . . ?
O10 C33 C34 107.4(5) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C26 C21 C22 121.6(5) . . ?
C26 C21 C20 117.1(5) . . ?
C22 C21 C20 121.1(5) . . ?
O1 C5 N1 110.7(4) . . ?
O1 C5 H5 107.8 . . ?
O1 C5 C4 107.1(4) . . ?
N1 C5 H5 107.8 . . ?
N1 C5 C4 115.4(4) . . ?
C4 C5 H5 107.8 . . ?
O2 C2 H2 112.8 . . ?
O2 C2 C1 108.6(4) . . ?
O2 C2 C4 104.9(4) . . ?
C1 C2 H2 112.8 . . ?
C1 C2 C4 104.1(4) . . ?
C4 C2 H2 112.8 . . ?
O1 C1 C2 111.0(4) . . ?
C19 C1 O1 120.8(4) . . ?
C19 C1 C2 128.2(4) . . ?
O2 C3 O3 105.1(4) . . ?
O2 C3 C7 108.9(5) . . ?
O2 C3 C6 110.7(5) . . ?
O3 C3 C7 108.7(5) . . ?
O3 C3 C6 111.0(5) . . ?
C6 C3 C7 112.1(5) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.8(6) . . ?
C1 C19 H19 119.6 . . ?
C1 C19 C20 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C23 C24 C27 118.8(9) . . ?
C23 C24 C25 117.6(6) . . ?
C25 C24 C27 123.3(9) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(7) . . ?
N3 C28 H28 105.7 . . ?
N3 C28 C29 112.6(4) . . ?
N3 C28 C32 112.8(4) . . ?
C29 C28 H28 105.7 . . ?
C32 C28 H28 105.7 . . ?
C32 C28 C29 113.6(4) . . ?
C24 C23 H23 117.8 . . ?
C24 C23 C22 124.4(7) . . ?
C22 C23 H23 117.8 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(5) . . ?
C10 C9 H9 119.6 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C13 C14 120.0 . . ?
C18 C13 C12 120.4(5) . . ?
C14 C13 C12 119.6(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C26 H26 121.2 . . ?
C21 C26 C25 117.7(6) . . ?
C25 C26 H26 121.2 . . ?
O8 C30 H30A 109.4 . . ?
O8 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 O8 111.1(7) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C39 C40 H40 120.1 . . ?
C35 C40 C39 119.8(6) . . ?
C35 C40 H40 120.1 . . ?
C37 C38 C41 122.2(7) . . ?
C39 C38 C37 117.0(6) . . ?
C39 C38 C41 120.8(7) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 N1 122.7(5) . . ?
C9 C8 H8 118.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C40 C35 S1 119.9(4) . . ?
C40 C35 C36 120.0(5) . . ?
C36 C35 S1 120.0(4) . . ?
C21 C22 C23 116.1(6) . . ?
C21 C22 H22 121.9 . . ?
C23 C22 H22 121.9 . . ?
O5 C10 N2 121.0(5) . . ?
O5 C10 C9 126.0(5) . . ?
N2 C10 C9 113.0(4) . . ?
C24 C25 C26 122.2(7) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
O7 C29 O8 124.3(4) . . ?
O7 C29 C28 126.6(4) . . ?
O8 C29 C28 109.1(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O6 C12 N2 115.9(6) . . ?
O6 C12 C13 125.5(5) . . ?
C13 C12 N2 118.6(6) . . ?
N3 C20 C21 110.9(4) . . ?
N3 C20 C19 110.1(4) . . ?
N3 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C19 C20 C21 115.4(4) . . ?
C19 C20 H20 106.6 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C36 C35 118.4(6) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C28 110.9(4) . . ?
O9 C32 O10 125.1(5) . . ?
O9 C32 C28 124.0(5) . . ?
O3 C4 C5 106.7(4) . . ?
O3 C4 C2 103.9(4) . . ?
O3 C4 H4 113.3 . . ?
C5 C4 C2 105.3(4) . . ?
C5 C4 H4 113.3 . . ?
C2 C4 H4 113.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 C28 C29 83.3(5) . . . . ?
S1 N3 C28 C32 -46.9(6) . . . . ?
S1 N3 C20 C21 -115.2(4) . . . . ?
S1 N3 C20 C19 115.9(4) . . . . ?
S1 C35 C36 C37 178.4(5) . . . . ?
O12 S1 N3 C28 -129.6(4) . . . . ?
O12 S1 N3 C20 42.0(4) . . . . ?
O12 S1 C35 C40 143.6(5) . . . . ?
O12 S1 C35 C36 -31.6(5) . . . . ?
O1 C5 C4 O3 95.0(4) . . . . ?
O1 C5 C4 C2 -15.0(5) . . . . ?
O1 C1 C19 C20 179.5(4) . . . . ?
O2 C2 C1 O1 -106.2(4) . . . . ?
O2 C2 C1 C19 72.4(6) . . . . ?
O2 C2 C4 O3 8.1(5) . . . . ?
O2 C2 C4 C5 120.2(4) . . . . ?
O11 S1 N3 C28 -1.0(4) . . . . ?
O11 S1 N3 C20 170.5(4) . . . . ?
O11 S1 C35 C40 14.5(5) . . . . ?
O11 S1 C35 C36 -160.8(4) . . . . ?
N3 S1 C35 C40 -100.1(5) . . . . ?
N3 S1 C35 C36 84.7(5) . . . . ?
N3 C28 C29 O7 -30.6(7) . . . . ?
N3 C28 C29 O8 149.4(4) . . . . ?
N3 C28 C32 O10 137.3(4) . . . . ?
N3 C28 C32 O9 -45.7(8) . . . . ?
N1 C5 C4 O3 -141.1(4) . . . . ?
N1 C5 C4 C2 108.8(5) . . . . ?
C11 N2 C10 O5 179.2(5) . . . . ?
C11 N2 C10 C9 -2.7(9) . . . . ?
C11 N2 C12 O6 -86.1(6) . . . . ?
C11 N2 C12 C13 93.0(6) . . . . ?
C11 N1 C5 O1 68.1(6) . . . . ?
C11 N1 C5 C4 -53.8(6) . . . . ?
C11 N1 C8 C9 -0.2(9) . . . . ?
C33 O10 C32 O9 -2.1(9) . . . . ?
C33 O10 C32 C28 174.9(5) . . . . ?
C21 C26 C25 C24 4.8(10) . . . . ?
C5 O1 C1 C2 -15.3(5) . . . . ?
C5 O1 C1 C19 166.0(4) . . . . ?
C5 N1 C11 O4 10.6(8) . . . . ?
C5 N1 C11 N2 -170.5(4) . . . . ?
C5 N1 C8 C9 169.9(6) . . . . ?
C2 O2 C3 O3 -26.9(6) . . . . ?
C2 O2 C3 C7 -143.2(5) . . . . ?
C2 O2 C3 C6 93.0(5) . . . . ?
C2 C1 C19 C20 0.9(7) . . . . ?
C1 O1 C5 N1 -107.8(4) . . . . ?
C1 O1 C5 C4 18.8(5) . . . . ?
C1 C2 C4 O3 -106.0(4) . . . . ?
C1 C2 C4 C5 6.1(5) . . . . ?
C1 C19 C20 N3 -161.9(4) . . . . ?
C1 C19 C20 C21 71.7(6) . . . . ?
C3 O2 C2 C1 122.3(5) . . . . ?
C3 O2 C2 C4 11.4(6) . . . . ?
C3 O3 C4 C5 -135.8(4) . . . . ?
C3 O3 C4 C2 -24.8(5) . . . . ?
C24 C23 C22 C21 -1.1(10) . . . . ?
C27 C24 C23 C22 179.4(7) . . . . ?
C27 C24 C25 C26 179.0(7) . . . . ?
C39 C40 C35 S1 -177.9(5) . . . . ?
C39 C40 C35 C36 -2.7(9) . . . . ?
C28 N3 C20 C21 56.8(6) . . . . ?
C28 N3 C20 C19 -72.2(5) . . . . ?
C23 C24 C25 C26 -6.9(11) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C13 C12 O6 179.1(5) . . . . ?
C18 C13 C12 N2 0.1(6) . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C12 O6 -1.4(8) . . . . ?
C14 C13 C12 N2 179.6(3) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C17 C18 C13 C12 179.5(4) . . . . ?
C26 C21 C22 C23 -1.2(8) . . . . ?
C26 C21 C20 N3 82.3(6) . . . . ?
C26 C21 C20 C19 -151.7(5) . . . . ?
C30 O8 C29 O7 -1.3(8) . . . . ?
C30 O8 C29 C28 178.6(5) . . . . ?
C40 C39 C38 C37 -1.4(11) . . . . ?
C40 C39 C38 C41 177.6(7) . . . . ?
C40 C35 C36 C37 3.2(9) . . . . ?
C38 C37 C36 C35 -2.9(10) . . . . ?
C38 C39 C40 C35 1.9(11) . . . . ?
C8 N1 C11 O4 -178.8(5) . . . . ?
C8 N1 C11 N2 0.0(7) . . . . ?
C8 N1 C5 O1 -102.4(5) . . . . ?
C8 N1 C5 C4 135.7(5) . . . . ?
C8 C9 C10 O5 -179.7(7) . . . . ?
C8 C9 C10 N2 2.3(9) . . . . ?
C35 S1 N3 C28 115.2(4) . . . . ?
C35 S1 N3 C20 -73.3(4) . . . . ?
C22 C21 C26 C25 -0.6(9) . . . . ?
C22 C21 C20 N3 -94.4(5) . . . . ?
C22 C21 C20 C19 31.7(6) . . . . ?
C10 N2 C11 O4 -179.5(6) . . . . ?
C10 N2 C11 N1 1.6(8) . . . . ?
C10 N2 C12 O6 86.8(7) . . . . ?
C10 N2 C12 C13 -94.1(6) . . . . ?
C10 C9 C8 N1 -1.1(10) . . . . ?
C25 C24 C23 C22 5.1(11) . . . . ?
C29 O8 C30 C31 -92.6(9) . . . . ?
C29 C28 C32 O10 7.6(6) . . . . ?
C29 C28 C32 O9 -175.4(5) . . . . ?
C12 N2 C11 O4 -7.6(8) . . . . ?
C12 N2 C11 N1 173.6(5) . . . . ?
C12 N2 C10 O5 7.4(9) . . . . ?
C12 N2 C10 C9 -174.5(6) . . . . ?
C12 C13 C14 C15 -179.5(4) . . . . ?
C20 N3 C28 C29 -88.5(5) . . . . ?
C20 N3 C28 C32 141.3(4) . . . . ?
C20 C21 C26 C25 -177.2(5) . . . . ?
C20 C21 C22 C23 175.3(5) . . . . ?
C36 C37 C38 C39 2.0(11) . . . . ?
C36 C37 C38 C41 -177.1(6) . . . . ?
C32 O10 C33 C34 -178.4(6) . . . . ?
C32 C28 C29 O7 99.1(6) . . . . ?
C32 C28 C29 O8 -80.8(5) . . . . ?
C4 O3 C3 O2 32.3(6) . . . . ?
C4 O3 C3 C7 148.8(5) . . . . ?
C4 O3 C3 C6 -87.4(5) . . . . ?
C4 C2 C1 O1 5.2(5) . . . . ?
C4 C2 C1 C19 -176.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.671 0.500 889.0 222.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-09-03
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zhangjh_0903_2
_database_code_depnum_ccdc_archive 'CCDC 2027409'
loop_
_audit_author_name
_audit_author_address
jiehui
;Lanzhou University
China
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H35 Cl N O10 S'
_chemical_formula_sum            'C30 H35 Cl N O10 S'
_chemical_formula_weight         637.10
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.45912(18)
_cell_length_b                   18.2843(3)
_cell_length_c                   9.6046(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.411(2)
_cell_angle_gamma                90
_cell_volume                     1593.48(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5686
_cell_measurement_temperature    292.78(16)
_cell_measurement_theta_max      69.5710
_cell_measurement_theta_min      9.7630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11437
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.800
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.78(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 125.00   1.00    2.00    --  108.00 -63.00 120.00   57
  2  ω     72.00 111.00   1.00    2.00    --  108.00-111.00 150.00   39
  3  ω     63.00  98.00   1.00    2.00    --  108.00-111.00  90.00   35
  4  ω     44.00 111.00   1.00    1.00    --   54.00-125.00  60.00   67
  5  ω     80.00 115.00   1.00    2.00    --  108.00-111.00 -60.00   35
  6  ω     38.00 134.00   1.00    2.00    --  108.00 -38.00 -90.00   96
  7  ω     88.00 172.00   1.00    2.00    --  108.00  25.00-180.00   84
  8  ω    135.00 173.00   1.00    2.00    --  108.00  63.00-120.00   38
  9  ω    153.00 178.00   1.00    2.00    --  108.00  77.00 -90.00   25
 10  ω    142.00 169.00   1.00    2.00    --  108.00  50.00 -30.00   27
 11  ω    113.00 178.00   1.00    2.00    --  108.00  77.00 -60.00   65
 12  ω    108.00 178.00   1.00    2.00    --  108.00  38.00  90.00   70
 13  ω     88.00 156.00   1.00    2.00    --  108.00  50.00   0.00   68
 14  ω     92.00 175.00   1.00    2.00    --  108.00  50.00 -90.00   83
 15  ω     84.00 111.00   1.00    2.00    --  108.00  38.00 -30.00   27
 16  ω     88.00 115.00   1.00    2.00    --  108.00  50.00 -30.00   27
 17  ω     88.00 113.00   1.00    2.00    --  108.00  50.00 -60.00   25
 18  ω     79.00 106.00   1.00    2.00    --  108.00  77.00 -60.00   27
 19  ω     87.00 112.00   1.00    2.00    --  108.00  63.00-120.00   25
 20  ω     85.00 176.00   1.00    2.00    --  108.00  68.00-148.00   91
 21  ω     82.00 119.00   1.00    2.00    --  108.00  38.00   0.00   37
 22  ω     79.00 104.00   1.00    2.00    --  108.00  77.00 -90.00   25
 23  ω     43.00 123.00   1.00    1.00    --   54.00  57.00  30.00   80
 24  ω     37.00  62.00   1.00    1.00    --    0.00  57.00 -90.00   25
 25  ω     41.00 108.00   1.00    1.00    --   54.00  57.00 -30.00   67
 26  ω     42.00  98.00   1.00    2.00    --  108.00 -68.00  79.00   56
 27  ω    -12.00  56.00   1.00    1.00    --   54.00 -68.00  79.00   68
 28  ω    -15.00  73.00   1.00    1.00    --   54.00 -57.00 150.00   88
 29  ω    -17.00  20.00   1.00    1.00    --   54.00 -38.00  90.00   37
 30  ω    -29.00  20.00   1.00    1.00    --    0.00 -57.00 120.00   49
 31  ω    -64.00 -31.00   1.00    1.00    --    0.00 -57.00 120.00   33
 32  ω    -13.00  69.00   1.00    1.00    --   54.00 -57.00-120.00   82
 33  ω    -59.00   6.00   1.00    1.00    --    0.00 -57.00   0.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0290507000
_diffrn_orient_matrix_UB_12      0.0536765000
_diffrn_orient_matrix_UB_13      0.1125055000
_diffrn_orient_matrix_UB_21      0.1213166000
_diffrn_orient_matrix_UB_22      -0.0374674000
_diffrn_orient_matrix_UB_23      0.1204215000
_diffrn_orient_matrix_UB_31      0.1151434000
_diffrn_orient_matrix_UB_32      0.0530217000
_diffrn_orient_matrix_UB_33      -0.0287122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5312
_reflns_number_total             5634
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2420 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.038
_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)+(0.0555P)²+0.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C24(H24), C28(H28), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C19(H19), C21(H21), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
 C5(H5)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C40(H40A,H40B,H40C),
 C39(H39A,H39B,H39C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.88463(7) 0.15392(4) 0.33746(8) 0.04428(17) Uani 1 1 d . . . . .
Cl1 Cl 1.33563(13) 0.09488(9) -0.13762(15) 0.0963(4) Uani 1 1 d . . . . .
O35 O 0.8613(2) 0.14552(13) 0.4773(3) 0.0518(5) Uani 1 1 d . . . . .
O36 O 0.9013(2) -0.08538(11) 0.2089(3) 0.0478(5) Uani 1 1 d . . . . .
O37 O 0.8915(3) -0.07859(13) 0.5123(3) 0.0563(6) Uani 1 1 d . . . . .
C38 C 1.0715(4) 0.17685(15) 0.3605(4) 0.0447(7) Uani 1 1 d . . . . .
O6 O 1.0529(2) 0.00921(14) 0.4989(3) 0.0587(6) Uani 1 1 d . . . . .
O7 O 0.5159(2) -0.09982(15) 0.1372(3) 0.0616(6) Uani 1 1 d . . . . .
C8 C 1.0802(4) 0.04015(19) 0.1117(4) 0.0497(7) Uani 1 1 d . . . . .
H8 H 1.091119 0.015475 0.198804 0.060 Uiso 1 1 calc R U . . .
O9 O 0.5714(3) 0.06737(17) 0.2890(3) 0.0683(7) Uani 1 1 d . . . . .
C10 C 0.9442(3) 0.06935(17) 0.0391(3) 0.0440(6) Uani 1 1 d . . . . .
O11 O 0.7998(3) 0.20618(13) 0.2382(3) 0.0658(7) Uani 1 1 d . . . . .
N12 N 0.8576(3) 0.07258(13) 0.2606(3) 0.0406(5) Uani 1 1 d . . . . .
C13 C 0.8121(3) 0.06721(17) 0.0995(3) 0.0442(6) Uani 1 1 d . . . . .
H13 H 0.748730 0.109127 0.060324 0.053 Uiso 1 1 calc R U . . .
C14 C 0.9337(3) -0.01758(17) 0.4594(3) 0.0410(6) Uani 1 1 d . . . . .
C15 C 0.6657(3) 0.03211(17) 0.3701(4) 0.0481(7) Uani 1 1 d . . . . .
O16 O 0.6600(3) 0.00652(17) 0.4974(3) 0.0716(8) Uani 1 1 d . . . . .
O17 O 0.6293(3) -0.18137(16) 0.0277(3) 0.0656(7) Uani 1 1 d . . . . .
C18 C 1.1827(4) 0.0837(2) -0.0721(4) 0.0593(9) Uani 1 1 d . . . . .
C19 C 1.1718(4) 0.16690(18) 0.4926(4) 0.0501(7) Uani 1 1 d . . . . .
H19 H 1.143408 0.145637 0.568502 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7682(3) -0.04791(16) 0.2086(3) 0.0411(6) Uani 1 1 d . . . . .
C21 C 1.1124(5) 0.2083(2) 0.2461(4) 0.0608(9) Uani 1 1 d . . . . .
H21 H 1.043313 0.215945 0.156876 0.073 Uiso 1 1 calc R U . . .
C22 C 1.3622(4) 0.2189(2) 0.4007(5) 0.0638(10) Uani 1 1 d . . . . .
C23 C 0.8085(3) 0.01093(16) 0.3317(3) 0.0383(6) Uani 1 1 d . . . . .
C24 C 0.7196(4) -0.17715(19) 0.1741(4) 0.0552(8) Uani 1 1 d . . . . .
H24 H 0.709110 -0.220513 0.230372 0.066 Uiso 1 1 calc R U . . .
C25 C 1.1999(4) 0.0470(2) 0.0571(4) 0.0548(8) Uani 1 1 d . . . . .
H25 H 1.290773 0.027277 0.106740 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0488(5) 0.1125(3) -0.1480(4) 0.0689(11) Uani 1 1 d . . . . .
H26 H 1.038326 0.136871 -0.235327 0.083 Uiso 1 1 calc R U . . .
C27 C 0.7170(3) -0.00204(19) 0.0710(3) 0.0493(7) Uani 1 1 d . . . . .
H27A H 0.613511 0.010326 0.051665 0.059 Uiso 1 1 calc R U . . .
H27B H 0.730738 -0.028566 -0.011624 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6608(3) -0.10862(18) 0.2283(4) 0.0492(7) Uani 1 1 d . . . . .
H28 H 0.661903 -0.113522 0.330233 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8776(4) -0.16185(18) 0.1832(4) 0.0560(8) Uani 1 1 d . . . . .
H29 H 0.899115 -0.176083 0.092902 0.067 Uiso 1 1 calc R U . . .
C30 C 0.4872(4) -0.1575(2) 0.0297(4) 0.0625(9) Uani 1 1 d . . . . .
O31 O 0.9651(3) -0.20154(16) 0.3006(4) 0.0774(9) Uani 1 1 d . . . . .
C32 C 1.3164(4) 0.1889(2) 0.5124(5) 0.0595(9) Uani 1 1 d . . . . .
H32 H 1.384204 0.183190 0.603115 0.071 Uiso 1 1 calc R U . . .
C33 C 0.9299(4) 0.1047(2) -0.0921(4) 0.0573(8) Uani 1 1 d . . . . .
H33 H 0.838664 0.123511 -0.143420 0.069 Uiso 1 1 calc R U . . .
C34 C 1.2591(5) 0.2280(2) 0.2677(5) 0.0727(12) Uani 1 1 d . . . . .
H34 H 1.288335 0.247672 0.191001 0.087 Uiso 1 1 calc R U . . .
C1 C 0.9968(5) -0.1139(3) 0.6343(5) 0.0754(11) Uani 1 1 d . . . . .
H1A H 1.095637 -0.096732 0.641359 0.090 Uiso 1 1 calc R U . . .
H1B H 0.994346 -0.166419 0.619704 0.090 Uiso 1 1 calc R U . . .
C2 C 0.9579(8) -0.0962(3) 0.7705(5) 0.0978(17) Uani 1 1 d . . . . .
H2A H 0.855892 -0.107247 0.758020 0.147 Uiso 1 1 calc R U . . .
H2B H 0.974933 -0.045110 0.792101 0.147 Uiso 1 1 calc R U . . .
H2C H 1.017910 -0.124731 0.848979 0.147 Uiso 1 1 calc R U . . .
C3 C 0.4087(6) -0.1261(4) -0.1143(5) 0.0927(15) Uani 1 1 d . . . . .
H3A H 0.325789 -0.097964 -0.105909 0.139 Uiso 1 1 calc R U . . .
H3B H 0.375005 -0.164974 -0.182803 0.139 Uiso 1 1 calc R U . . .
H3C H 0.474672 -0.095065 -0.147110 0.139 Uiso 1 1 calc R U . . .
C4 C 0.4019(6) -0.2184(3) 0.0751(6) 0.0901(15) Uani 1 1 d . . . . .
H4A H 0.453587 -0.234353 0.171195 0.135 Uiso 1 1 calc R U . . .
H4B H 0.391826 -0.258552 0.008702 0.135 Uiso 1 1 calc R U . . .
H4C H 0.305913 -0.200889 0.074259 0.135 Uiso 1 1 calc R U . . .
C5 C 0.5280(6) 0.0230(3) 0.5408(8) 0.108(2) Uani 1 1 d . . . . .
H5 H 0.515005 0.065460 0.589118 0.130 Uiso 1 1 calc R U . . .
C40 C 1.5205(5) 0.2406(3) 0.4221(8) 0.103(2) Uani 1 1 d . . . . .
H40A H 1.527087 0.292750 0.415049 0.154 Uiso 1 1 calc R U . . .
H40B H 1.556653 0.217931 0.348615 0.154 Uiso 1 1 calc R U . . .
H40C H 1.578771 0.224782 0.516121 0.154 Uiso 1 1 calc R U . . .
C39 C 0.4219(8) -0.0332(5) 0.5007(13) 0.165(4) Uani 1 1 d . . . . .
H39A H 0.390155 -0.037543 0.396844 0.248 Uiso 1 1 calc R U . . .
H39B H 0.338886 -0.021708 0.535505 0.248 Uiso 1 1 calc R U . . .
H39C H 0.464609 -0.078631 0.542361 0.248 Uiso 1 1 calc R U . . .
C6 C 1.1169(5) -0.1946(4) 0.3193(9) 0.112(2) Uani 1 1 d . . . . .
H6A H 1.137824 -0.203902 0.228818 0.168 Uiso 1 1 calc R U . . .
H6B H 1.169059 -0.229142 0.390681 0.168 Uiso 1 1 calc R U . . .
H6C H 1.147743 -0.145883 0.351386 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O35 1.429(2) . ?
S2 C38 1.768(3) . ?
S2 O11 1.426(3) . ?
S2 N12 1.648(3) . ?
Cl1 C18 1.745(4) . ?
O36 C20 1.432(3) . ?
O36 C29 1.427(4) . ?
O37 C14 1.333(4) . ?
O37 C1 1.456(4) . ?
C38 C19 1.365(5) . ?
C38 C21 1.388(5) . ?
O6 C14 1.189(4) . ?
O7 C28 1.412(4) . ?
O7 C30 1.446(5) . ?
C8 H8 0.9300 . ?
C8 C10 1.385(4) . ?
C8 C25 1.382(5) . ?
O9 C15 1.194(4) . ?
C10 C13 1.520(4) . ?
C10 C33 1.389(4) . ?
N12 C13 1.487(4) . ?
N12 C23 1.460(4) . ?
C13 H13 0.9800 . ?
C13 C27 1.532(5) . ?
C14 C23 1.535(4) . ?
C15 O16 1.324(4) . ?
C15 C23 1.547(4) . ?
O16 C5 1.455(5) . ?
O17 C24 1.427(4) . ?
O17 C30 1.419(5) . ?
C18 C25 1.379(5) . ?
C18 C26 1.376(6) . ?
C19 H19 0.9300 . ?
C19 C32 1.387(5) . ?
C20 C23 1.564(4) . ?
C20 C27 1.524(4) . ?
C20 C28 1.552(4) . ?
C21 H21 0.9300 . ?
C21 C34 1.391(6) . ?
C22 C32 1.379(6) . ?
C22 C34 1.380(7) . ?
C22 C40 1.506(5) . ?
C24 H24 0.9800 . ?
C24 C28 1.521(5) . ?
C24 C29 1.499(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C33 1.383(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9800 . ?
C29 H29 0.9800 . ?
C29 O31 1.398(5) . ?
C30 C3 1.488(7) . ?
C30 C4 1.510(6) . ?
O31 C6 1.401(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.491(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C39 1.412(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
O35 S2 C38 108.79(15) . . ?
O35 S2 N12 106.17(13) . . ?
O11 S2 O35 119.52(16) . . ?
O11 S2 C38 106.19(16) . . ?
O11 S2 N12 108.56(15) . . ?
N12 S2 C38 107.04(13) . . ?
C29 O36 C20 112.0(2) . . ?
C14 O37 C1 117.9(3) . . ?
C19 C38 S2 119.5(2) . . ?
C19 C38 C21 121.0(3) . . ?
C21 C38 S2 119.5(3) . . ?
C28 O7 C30 108.2(3) . . ?
C10 C8 H8 119.4 . . ?
C25 C8 H8 119.4 . . ?
C25 C8 C10 121.2(3) . . ?
C8 C10 C13 123.0(3) . . ?
C8 C10 C33 118.4(3) . . ?
C33 C10 C13 118.6(3) . . ?
C13 N12 S2 119.2(2) . . ?
C23 N12 S2 121.09(19) . . ?
C23 N12 C13 113.5(2) . . ?
C10 C13 H13 108.3 . . ?
C10 C13 C27 117.2(3) . . ?
N12 C13 C10 111.6(2) . . ?
N12 C13 H13 108.3 . . ?
N12 C13 C27 102.9(2) . . ?
C27 C13 H13 108.3 . . ?
O37 C14 C23 110.0(2) . . ?
O6 C14 O37 125.6(3) . . ?
O6 C14 C23 124.2(3) . . ?
O9 C15 O16 125.1(3) . . ?
O9 C15 C23 121.4(3) . . ?
O16 C15 C23 113.4(3) . . ?
C15 O16 C5 116.9(4) . . ?
C30 O17 C24 106.0(3) . . ?
C25 C18 Cl1 118.8(3) . . ?
C26 C18 Cl1 119.8(3) . . ?
C26 C18 C25 121.3(3) . . ?
C38 C19 H19 120.4 . . ?
C38 C19 C32 119.3(3) . . ?
C32 C19 H19 120.4 . . ?
O36 C20 C23 107.5(2) . . ?
O36 C20 C27 109.2(2) . . ?
O36 C20 C28 105.2(2) . . ?
C27 C20 C23 103.1(2) . . ?
C27 C20 C28 116.1(2) . . ?
C28 C20 C23 115.3(2) . . ?
C38 C21 H21 120.7 . . ?
C38 C21 C34 118.6(4) . . ?
C34 C21 H21 120.7 . . ?
C32 C22 C34 118.2(3) . . ?
C32 C22 C40 121.1(5) . . ?
C34 C22 C40 120.6(4) . . ?
N12 C23 C14 111.1(2) . . ?
N12 C23 C15 109.4(2) . . ?
N12 C23 C20 102.7(2) . . ?
C14 C23 C15 115.0(2) . . ?
C14 C23 C20 109.8(2) . . ?
C15 C23 C20 108.0(2) . . ?
O17 C24 H24 112.0 . . ?
O17 C24 C28 101.9(3) . . ?
O17 C24 C29 112.1(3) . . ?
C28 C24 H24 112.0 . . ?
C29 C24 H24 112.0 . . ?
C29 C24 C28 106.4(3) . . ?
C8 C25 H25 120.5 . . ?
C18 C25 C8 119.0(3) . . ?
C18 C25 H25 120.5 . . ?
C18 C26 H26 120.6 . . ?
C18 C26 C33 118.9(3) . . ?
C33 C26 H26 120.6 . . ?
C13 C27 H27A 110.6 . . ?
C13 C27 H27B 110.6 . . ?
C20 C27 C13 105.9(2) . . ?
C20 C27 H27A 110.6 . . ?
C20 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
O7 C28 C20 113.4(3) . . ?
O7 C28 C24 105.5(3) . . ?
O7 C28 H28 111.4 . . ?
C20 C28 H28 111.4 . . ?
C24 C28 C20 103.4(2) . . ?
C24 C28 H28 111.4 . . ?
O36 C29 C24 107.3(3) . . ?
O36 C29 H29 110.6 . . ?
C24 C29 H29 110.6 . . ?
O31 C29 O36 109.9(3) . . ?
O31 C29 C24 107.6(3) . . ?
O31 C29 H29 110.6 . . ?
O7 C30 C3 109.0(4) . . ?
O7 C30 C4 109.8(4) . . ?
O17 C30 O7 104.3(3) . . ?
O17 C30 C3 109.4(4) . . ?
O17 C30 C4 111.3(4) . . ?
C3 C30 C4 112.7(4) . . ?
C29 O31 C6 114.1(4) . . ?
C19 C32 H32 119.2 . . ?
C22 C32 C19 121.5(4) . . ?
C22 C32 H32 119.2 . . ?
C10 C33 H33 119.4 . . ?
C26 C33 C10 121.2(3) . . ?
C26 C33 H33 119.4 . . ?
C21 C34 H34 119.3 . . ?
C22 C34 C21 121.4(4) . . ?
C22 C34 H34 119.3 . . ?
O37 C1 H1A 109.9 . . ?
O37 C1 H1B 109.9 . . ?
O37 C1 C2 109.1(4) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C30 C3 H3A 109.5 . . ?
C30 C3 H3B 109.5 . . ?
C30 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 C4 H4A 109.5 . . ?
C30 C4 H4B 109.5 . . ?
C30 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O16 C5 H5 124.1 . . ?
C39 C5 O16 111.8(6) . . ?
C39 C5 H5 124.1 . . ?
C22 C40 H40A 109.5 . . ?
C22 C40 H40B 109.5 . . ?
C22 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C39 H39A 109.5 . . ?
C5 C39 H39B 109.5 . . ?
C5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O31 C6 H6A 109.5 . . ?
O31 C6 H6B 109.5 . . ?
O31 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C38 C19 C32 -176.3(3) . . . . ?
S2 C38 C21 C34 178.0(3) . . . . ?
S2 N12 C13 C10 84.9(3) . . . . ?
S2 N12 C13 C27 -148.6(2) . . . . ?
S2 N12 C23 C14 -73.6(3) . . . . ?
S2 N12 C23 C15 54.5(3) . . . . ?
S2 N12 C23 C20 169.05(18) . . . . ?
Cl1 C18 C25 C8 177.9(3) . . . . ?
Cl1 C18 C26 C33 -178.3(3) . . . . ?
O35 S2 C38 C19 15.3(3) . . . . ?
O35 S2 C38 C21 -161.4(3) . . . . ?
O35 S2 N12 C13 154.8(2) . . . . ?
O35 S2 N12 C23 4.1(2) . . . . ?
O36 C20 C23 N12 84.4(3) . . . . ?
O36 C20 C23 C14 -33.9(3) . . . . ?
O36 C20 C23 C15 -160.0(2) . . . . ?
O36 C20 C27 C13 -79.5(3) . . . . ?
O36 C20 C28 O7 -137.2(3) . . . . ?
O36 C20 C28 C24 -23.5(3) . . . . ?
O36 C29 O31 C6 -65.5(5) . . . . ?
O37 C14 C23 N12 -173.1(2) . . . . ?
O37 C14 C23 C15 61.8(3) . . . . ?
O37 C14 C23 C20 -60.2(3) . . . . ?
C38 S2 N12 C13 -89.2(2) . . . . ?
C38 S2 N12 C23 120.2(2) . . . . ?
C38 C19 C32 C22 -1.6(5) . . . . ?
C38 C21 C34 C22 -1.9(6) . . . . ?
O6 C14 C23 N12 3.1(4) . . . . ?
O6 C14 C23 C15 -122.0(3) . . . . ?
O6 C14 C23 C20 115.9(3) . . . . ?
C8 C10 C13 N12 33.1(4) . . . . ?
C8 C10 C13 C27 -85.1(4) . . . . ?
C8 C10 C33 C26 -1.6(6) . . . . ?
O9 C15 O16 C5 0.0(6) . . . . ?
O9 C15 C23 N12 39.8(4) . . . . ?
O9 C15 C23 C14 165.7(3) . . . . ?
O9 C15 C23 C20 -71.3(4) . . . . ?
C10 C8 C25 C18 0.0(6) . . . . ?
C10 C13 C27 C20 98.4(3) . . . . ?
O11 S2 C38 C19 145.1(3) . . . . ?
O11 S2 C38 C21 -31.5(3) . . . . ?
O11 S2 N12 C13 25.1(3) . . . . ?
O11 S2 N12 C23 -125.6(2) . . . . ?
N12 S2 C38 C19 -99.1(3) . . . . ?
N12 S2 C38 C21 84.3(3) . . . . ?
N12 C13 C27 C20 -24.4(3) . . . . ?
C13 C10 C33 C26 175.8(4) . . . . ?
C13 N12 C23 C14 134.2(2) . . . . ?
C13 N12 C23 C15 -97.7(3) . . . . ?
C13 N12 C23 C20 16.9(3) . . . . ?
C14 O37 C1 C2 102.0(4) . . . . ?
C15 O16 C5 C39 93.3(7) . . . . ?
O16 C15 C23 N12 -141.1(3) . . . . ?
O16 C15 C23 C14 -15.2(4) . . . . ?
O16 C15 C23 C20 107.8(3) . . . . ?
O17 C24 C28 O7 23.3(3) . . . . ?
O17 C24 C28 C20 -96.1(3) . . . . ?
O17 C24 C29 O36 98.6(3) . . . . ?
O17 C24 C29 O31 -143.1(3) . . . . ?
C18 C26 C33 C10 0.8(7) . . . . ?
C19 C38 C21 C34 1.5(5) . . . . ?
C20 O36 C29 C24 -3.7(4) . . . . ?
C20 O36 C29 O31 -120.5(3) . . . . ?
C21 C38 C19 C32 0.3(5) . . . . ?
C23 N12 C13 C10 -122.3(3) . . . . ?
C23 N12 C13 C27 4.2(3) . . . . ?
C23 C15 O16 C5 -179.0(4) . . . . ?
C23 C20 C27 C13 34.7(3) . . . . ?
C23 C20 C28 O7 104.4(3) . . . . ?
C23 C20 C28 C24 -141.9(3) . . . . ?
C24 O17 C30 O7 36.4(4) . . . . ?
C24 O17 C30 C3 152.8(4) . . . . ?
C24 O17 C30 C4 -82.0(4) . . . . ?
C24 C29 O31 C6 177.8(4) . . . . ?
C25 C8 C10 C13 -176.1(3) . . . . ?
C25 C8 C10 C33 1.2(5) . . . . ?
C25 C18 C26 C33 0.4(7) . . . . ?
C26 C18 C25 C8 -0.8(6) . . . . ?
C27 C20 C23 N12 -31.0(3) . . . . ?
C27 C20 C23 C14 -149.2(2) . . . . ?
C27 C20 C23 C15 84.6(3) . . . . ?
C27 C20 C28 O7 -16.3(4) . . . . ?
C27 C20 C28 C24 97.4(3) . . . . ?
C28 O7 C30 O17 -20.6(4) . . . . ?
C28 O7 C30 C3 -137.3(4) . . . . ?
C28 O7 C30 C4 98.7(4) . . . . ?
C28 C20 C23 N12 -158.6(2) . . . . ?
C28 C20 C23 C14 83.2(3) . . . . ?
C28 C20 C23 C15 -43.0(3) . . . . ?
C28 C20 C27 C13 161.8(3) . . . . ?
C28 C24 C29 O36 -12.0(4) . . . . ?
C28 C24 C29 O31 106.3(3) . . . . ?
C29 O36 C20 C23 140.8(3) . . . . ?
C29 O36 C20 C27 -108.0(3) . . . . ?
C29 O36 C20 C28 17.4(3) . . . . ?
C29 C24 C28 O7 140.9(3) . . . . ?
C29 C24 C28 C20 21.5(4) . . . . ?
C30 O7 C28 C20 110.6(3) . . . . ?
C30 O7 C28 C24 -1.8(4) . . . . ?
C30 O17 C24 C28 -36.6(3) . . . . ?
C30 O17 C24 C29 -150.0(3) . . . . ?
C32 C22 C34 C21 0.7(6) . . . . ?
C33 C10 C13 N12 -144.2(3) . . . . ?
C33 C10 C13 C27 97.5(4) . . . . ?
C34 C22 C32 C19 1.1(6) . . . . ?
C1 O37 C14 O6 3.6(5) . . . . ?
C1 O37 C14 C23 179.7(3) . . . . ?
C40 C22 C32 C19 -178.2(4) . . . . ?
C40 C22 C34 C21 180.0(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 2.220
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_zhangjh1_0611-2
_database_code_depnum_ccdc_archive 'CCDC 2025642'
loop_
_audit_author_name
_audit_author_address
'jiehui zhang'
;Lanzhou University
China
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H41 N O11 S'
_chemical_formula_sum            'C34 H41 N0.25 O11 S'
_chemical_formula_weight         661.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
N N 0.0311 0.0180 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.96904(13)
_cell_length_b                   10.69984(16)
_cell_length_c                   31.3952(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3348.84(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    292.81(10)
_cell_measurement_theta_max      69.8190
_cell_measurement_theta_min      9.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1403
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8061
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         4.366
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.81(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  43.00   1.00    1.00    --    0.00  57.00 -90.00   62
  2  ω     62.00 118.00   1.00    1.00    --   54.00  57.00 -90.00   56
  3  ω     82.00 161.00   1.00    1.00    --  108.00  38.00-180.00   79
  4  ω     50.00 113.00   1.00    1.00    --  108.00-111.00 -90.00   63
  5  ω     31.00  82.00   1.00    1.00    --   54.00 -77.00 -90.00   51
  6  ω     40.00 118.00   1.00    1.00    --   54.00  57.00  30.00   78
  7  ω    131.00 174.00   1.00    1.00    --  108.00  63.00 120.00   43
  8  ω    130.00 162.00   1.00    1.00    --  108.00 111.00 150.00   32
  9  ω    100.00 167.00   1.00    1.00    --  108.00 111.00  90.00   67
 10  ω     88.00 117.00   1.00    1.00    --  108.00  63.00 120.00   29
 11  ω    -19.00  23.00   1.00    1.00    --    0.00  57.00-180.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0312458000
_diffrn_orient_matrix_UB_12      0.0616036000
_diffrn_orient_matrix_UB_13      0.0432400000
_diffrn_orient_matrix_UB_21      0.0018235000
_diffrn_orient_matrix_UB_22      -0.1296454000
_diffrn_orient_matrix_UB_23      0.0213164000
_diffrn_orient_matrix_UB_31      0.1513261000
_diffrn_orient_matrix_UB_32      -0.0111810000
_diffrn_orient_matrix_UB_33      -0.0091767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.558
_reflns_Friedel_fraction_full    0.734
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                4959
_reflns_number_total             5233
_reflns_odcompleteness_completeness 99.91
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1659 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.062
_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)+(0.0619P)²+0.0845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C16(H16), C18(H18), C24(H24), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C26(H26), C29(H29), C33(H33), C34(H34), C36(H36), C41(H41),
 C43(H43), C40(H40)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.71589(7) 0.51976(7) 0.10496(2) 0.03665(17) Uani 1 1 d . . . . .
O2 O 0.91451(18) 0.84689(18) 0.19687(5) 0.0305(4) Uani 1 1 d . . . . .
O3 O 1.14123(19) 0.8139(2) 0.15030(6) 0.0382(5) Uani 1 1 d . . . . .
O4 O 1.06774(19) 0.5665(2) 0.18021(6) 0.0425(5) Uani 1 1 d . . . . .
O5 O 0.88426(19) 1.1410(2) 0.15956(6) 0.0364(4) Uani 1 1 d . . . . .
O6 O 0.66909(19) 0.6677(2) 0.18935(6) 0.0419(5) Uani 1 1 d . . . . .
O7 O 0.8434(2) 0.5864(2) 0.22446(6) 0.0417(5) Uani 1 1 d . . . . .
C8 C 0.7255(3) 0.7728(3) 0.09912(8) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.627919 0.762998 0.100721 0.035 Uiso 1 1 calc R U . . .
O9 O 0.7557(2) 0.4424(2) 0.13984(7) 0.0481(5) Uani 1 1 d . . . . .
O10 O 1.0435(2) 0.5704(2) 0.10936(7) 0.0471(5) Uani 1 1 d . . . . .
O11 O 1.1844(2) 1.0105(2) 0.12606(7) 0.0448(5) Uani 1 1 d . . . . .
O12 O 0.5764(2) 0.5438(2) 0.09690(8) 0.0527(6) Uani 1 1 d . . . . .
N13 N 0.7899(2) 0.6551(2) 0.11352(6) 0.0297(5) Uani 1 1 d . . . . .
O14 O 0.7989(2) 1.02593(19) 0.21314(6) 0.0393(5) Uani 1 1 d . . . . .
C15 C 0.7700(3) 0.8668(3) 0.13302(8) 0.0310(6) Uani 1 1 d . . . . .
H15A H 0.700727 0.876666 0.154446 0.037 Uiso 1 1 calc R U . . .
H15B H 0.787397 0.947573 0.120150 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9912(3) 1.0602(3) 0.17173(8) 0.0324(6) Uani 1 1 d . . . . .
H16 H 1.063375 1.109974 0.184446 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0047(3) 0.5944(3) 0.14452(9) 0.0332(6) Uani 1 1 d . . . . .
C18 C 1.0229(3) 0.8576(3) 0.12919(8) 0.0306(5) Uani 1 1 d . . . . .
H18 H 1.020570 0.827857 0.099674 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7632(3) 0.8128(3) 0.05422(8) 0.0319(6) Uani 1 1 d . . . . .
C20 C 0.8725(3) 0.7662(3) 0.03218(9) 0.0371(6) Uani 1 1 d . . . . .
H20 H 0.924489 0.702885 0.044014 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7977(3) 0.6335(3) 0.19343(8) 0.0321(6) Uani 1 1 d . . . . .
C22 C 0.8987(3) 0.8144(3) 0.15325(8) 0.0281(5) Uani 1 1 d . . . . .
C23 C 0.7950(3) 1.1490(3) 0.19515(9) 0.0376(6) Uani 1 1 d . . . . .
C24 C 1.0429(3) 0.9984(3) 0.13056(9) 0.0353(6) Uani 1 1 d . . . . .
H24 H 0.998490 1.036617 0.105939 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9286(3) 0.9751(3) 0.20635(8) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.980799 0.983717 0.232640 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7291(4) 0.4793(4) 0.01904(10) 0.0558(8) Uani 1 1 d . . . . .
H26 H 0.662306 0.539628 0.016626 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7819(3) 0.4506(3) 0.05831(9) 0.0413(7) Uani 1 1 d . . . . .
C28 C 0.5818(3) 0.6368(4) 0.22501(11) 0.0517(9) Uani 1 1 d . . . . .
H28A H 0.506339 0.694053 0.225607 0.062 Uiso 1 1 calc R U . . .
H28B H 0.630837 0.645929 0.251504 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6861(3) 0.9048(3) 0.03521(10) 0.0490(8) Uani 1 1 d . . . . .
H29 H 0.611682 0.936174 0.049545 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8736(2) 0.6686(3) 0.15187(8) 0.0285(6) Uani 1 1 d . . . . .
C31 C 1.1986(3) 0.5082(4) 0.17545(12) 0.0521(8) Uani 1 1 d . . . . .
H31A H 1.254519 0.530399 0.199574 0.062 Uiso 1 1 calc R U . . .
H31B H 1.241410 0.539809 0.149874 0.062 Uiso 1 1 calc R U . . .
C32 C 1.3294(4) 0.9186(5) 0.17856(14) 0.0797(14) Uani 1 1 d . . . . .
H32A H 1.369346 0.841465 0.187644 0.119 Uiso 1 1 calc R U . . .
H32B H 1.272781 0.950493 0.200776 0.119 Uiso 1 1 calc R U . . .
H32C H 1.398726 0.978288 0.172416 0.119 Uiso 1 1 calc R U . . .
C33 C 0.7176(4) 0.9511(4) -0.00472(12) 0.0670(11) Uani 1 1 d . . . . .
H33 H 0.664673 1.012794 -0.017077 0.080 Uiso 1 1 calc R U . . .
C34 C 0.9046(4) 0.8144(4) -0.00786(10) 0.0502(8) Uani 1 1 d . . . . .
H34 H 0.979256 0.784097 -0.022320 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6554(3) 1.1725(3) 0.17831(12) 0.0494(8) Uani 1 1 d . . . . .
H35A H 0.631495 1.107498 0.158654 0.074 Uiso 1 1 calc R U . . .
H35B H 0.653087 1.251773 0.164006 0.074 Uiso 1 1 calc R U . . .
H35C H 0.592896 1.173203 0.201569 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8801(4) 0.3607(4) 0.06206(12) 0.0618(10) Uani 1 1 d . . . . .
H36 H 0.913954 0.339847 0.088725 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8428(4) 1.2449(3) 0.22695(11) 0.0518(8) Uani 1 1 d . . . . .
H37A H 0.844278 1.325846 0.213790 0.078 Uiso 1 1 calc R U . . .
H37B H 0.931551 1.223540 0.236366 0.078 Uiso 1 1 calc R U . . .
H37C H 0.783132 1.246239 0.250942 0.078 Uiso 1 1 calc R U . . .
C38 C 1.2473(3) 0.8963(3) 0.13921(10) 0.0416(7) Uani 1 1 d . . . . .
C39 C 1.3261(4) 0.8453(4) 0.10202(15) 0.0784(13) Uani 1 1 d . . . . .
H39A H 1.267088 0.832765 0.078233 0.118 Uiso 1 1 calc R U . . .
H39B H 1.366279 0.767120 0.109869 0.118 Uiso 1 1 calc R U . . .
H39C H 1.395042 0.903718 0.094291 0.118 Uiso 1 1 calc R U . . .
C41 C 0.7751(5) 0.4189(4) -0.01644(11) 0.0691(11) Uani 1 1 d . . . . .
H41 H 0.738043 0.438186 -0.042821 0.083 Uiso 1 1 calc R U . . .
C42 C 0.8755(5) 0.3296(4) -0.01413(13) 0.0734(12) Uani 1 1 d . . . . .
C43 C 0.9280(5) 0.3016(4) 0.02591(15) 0.0787(13) Uani 1 1 d . . . . .
H43 H 0.996045 0.242554 0.028357 0.094 Uiso 1 1 calc R U . . .
C44 C 1.1879(5) 0.3707(4) 0.1727(2) 0.1018(19) Uani 1 1 d . . . . .
H44A H 1.134779 0.340269 0.195997 0.153 Uiso 1 1 calc R U . . .
H44B H 1.275933 0.334516 0.174075 0.153 Uiso 1 1 calc R U . . .
H44C H 1.146135 0.348036 0.146265 0.153 Uiso 1 1 calc R U . . .
C40 C 0.8277(4) 0.9054(4) -0.02604(11) 0.0635(10) Uani 1 1 d . . . . .
H40 H 0.849685 0.936460 -0.052806 0.076 Uiso 1 1 calc R U . . .
C45 C 0.9273(8) 0.2651(6) -0.05368(17) 0.125(3) Uani 1 1 d . . . . .
H45A H 0.883051 0.298635 -0.078302 0.187 Uiso 1 1 calc R U . . .
H45B H 0.909609 0.177044 -0.051750 0.187 Uiso 1 1 calc R U . . .
H45C H 1.022227 0.278505 -0.056092 0.187 Uiso 1 1 calc R U . . .
C1 C 0.5315(3) 0.5055(4) 0.22105(12) 0.0614(10) Uani 1 1 d . . . . .
H1A H 0.463786 0.490635 0.242207 0.092 Uiso 1 1 calc R U . . .
H1B H 0.604466 0.448269 0.225195 0.092 Uiso 1 1 calc R U . . .
H1C H 0.493850 0.493360 0.193203 0.092 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 O9 1.429(2) . ?
S1 O12 1.437(2) . ?
S1 N13 1.647(2) . ?
S1 C27 1.768(3) . ?
O2 C22 1.421(3) . ?
O2 C25 1.411(3) . ?
O3 C18 1.431(3) . ?
O3 C38 1.419(3) . ?
O4 C17 1.319(3) . ?
O4 C31 1.454(4) . ?
O5 C16 1.425(3) . ?
O5 C23 1.431(3) . ?
O6 C21 1.339(3) . ?
O6 C28 1.456(4) . ?
O7 C21 1.188(3) . ?
C8 H8 0.9800 . ?
C8 N13 1.484(3) . ?
C8 C15 1.530(4) . ?
C8 C19 1.520(3) . ?
O10 C17 1.197(3) . ?
O11 C24 1.423(3) . ?
O11 C38 1.434(4) . ?
N13 C30 1.472(3) . ?
O14 C23 1.433(3) . ?
O14 C25 1.419(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C22 1.537(3) . ?
C16 H16 0.9800 . ?
C16 C24 1.541(4) . ?
C16 C25 1.549(4) . ?
C17 C30 1.547(4) . ?
C18 H18 0.9800 . ?
C18 C22 1.522(4) . ?
C18 C24 1.521(4) . ?
C19 C20 1.385(4) . ?
C19 C29 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C34 1.396(4) . ?
C21 C30 1.554(4) . ?
C22 C30 1.581(4) . ?
C23 C35 1.509(5) . ?
C23 C37 1.509(4) . ?
C24 H24 0.9800 . ?
C25 H25 0.9800 . ?
C26 H26 0.9300 . ?
C26 C27 1.376(4) . ?
C26 C41 1.368(5) . ?
C27 C36 1.377(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C1 1.497(6) . ?
C29 H29 0.9300 . ?
C29 C33 1.384(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C44 1.478(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C38 1.501(5) . ?
C33 H33 0.9300 . ?
C33 C40 1.375(6) . ?
C34 H34 0.9300 . ?
C34 C40 1.364(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C43 1.385(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.509(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.385(6) . ?
C42 C43 1.394(6) . ?
C42 C45 1.512(6) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C40 H40 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
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
O9 S1 O12 120.50(15) . . ?
O9 S1 N13 105.07(12) . . ?
O9 S1 C27 106.80(14) . . ?
O12 S1 N13 107.75(13) . . ?
O12 S1 C27 106.82(15) . . ?
N13 S1 C27 109.64(13) . . ?
C25 O2 C22 116.9(2) . . ?
C38 O3 C18 107.3(2) . . ?
C17 O4 C31 115.9(2) . . ?
C16 O5 C23 107.0(2) . . ?
C21 O6 C28 115.9(2) . . ?
N13 C8 H8 108.8 . . ?
N13 C8 C15 102.73(19) . . ?
N13 C8 C19 114.5(2) . . ?
C15 C8 H8 108.8 . . ?
C19 C8 H8 108.8 . . ?
C19 C8 C15 112.9(2) . . ?
C24 O11 C38 109.1(2) . . ?
C8 N13 S1 120.17(16) . . ?
C30 N13 S1 118.28(17) . . ?
C30 N13 C8 114.3(2) . . ?
C25 O14 C23 108.5(2) . . ?
C8 C15 H15A 110.3 . . ?
C8 C15 H15B 110.3 . . ?
C8 C15 C22 106.9(2) . . ?
H15A C15 H15B 108.6 . . ?
C22 C15 H15A 110.3 . . ?
C22 C15 H15B 110.3 . . ?
O5 C16 H16 109.2 . . ?
O5 C16 C24 106.6(2) . . ?
O5 C16 C25 104.1(2) . . ?
C24 C16 H16 109.2 . . ?
C24 C16 C25 118.1(2) . . ?
C25 C16 H16 109.2 . . ?
O4 C17 C30 113.1(2) . . ?
O10 C17 O4 125.5(3) . . ?
O10 C17 C30 121.3(2) . . ?
O3 C18 H18 110.6 . . ?
O3 C18 C22 110.0(2) . . ?
O3 C18 C24 101.7(2) . . ?
C22 C18 H18 110.6 . . ?
C24 C18 H18 110.6 . . ?
C24 C18 C22 113.2(2) . . ?
C20 C19 C8 123.8(3) . . ?
C29 C19 C8 117.6(2) . . ?
C29 C19 C20 118.6(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C34 119.8(3) . . ?
C34 C20 H20 120.1 . . ?
O6 C21 C30 108.6(2) . . ?
O7 C21 O6 124.2(3) . . ?
O7 C21 C30 127.2(2) . . ?
O2 C22 C15 113.7(2) . . ?
O2 C22 C18 108.3(2) . . ?
O2 C22 C30 106.6(2) . . ?
C15 C22 C30 102.5(2) . . ?
C18 C22 C15 111.3(2) . . ?
C18 C22 C30 114.5(2) . . ?
O5 C23 O14 103.6(2) . . ?
O5 C23 C35 108.1(2) . . ?
O5 C23 C37 111.1(3) . . ?
O14 C23 C35 108.4(3) . . ?
O14 C23 C37 110.8(2) . . ?
C37 C23 C35 114.2(3) . . ?
O11 C24 C16 112.1(2) . . ?
O11 C24 C18 102.5(2) . . ?
O11 C24 H24 109.4 . . ?
C16 C24 H24 109.4 . . ?
C18 C24 C16 113.9(2) . . ?
C18 C24 H24 109.4 . . ?
O2 C25 O14 108.3(2) . . ?
O2 C25 C16 117.6(2) . . ?
O2 C25 H25 108.8 . . ?
O14 C25 C16 104.3(2) . . ?
O14 C25 H25 108.8 . . ?
C16 C25 H25 108.8 . . ?
C27 C26 H26 120.1 . . ?
C41 C26 H26 120.1 . . ?
C41 C26 C27 119.7(4) . . ?
C26 C27 S1 120.4(3) . . ?
C26 C27 C36 120.3(3) . . ?
C36 C27 S1 119.1(3) . . ?
O6 C28 H28A 109.6 . . ?
O6 C28 H28B 109.6 . . ?
O6 C28 C1 110.5(3) . . ?
H28A C28 H28B 108.1 . . ?
C1 C28 H28A 109.6 . . ?
C1 C28 H28B 109.6 . . ?
C19 C29 H29 119.4 . . ?
C33 C29 C19 121.2(3) . . ?
C33 C29 H29 119.4 . . ?
N13 C30 C17 107.8(2) . . ?
N13 C30 C21 112.8(2) . . ?
N13 C30 C22 102.09(19) . . ?
C17 C30 C21 114.4(2) . . ?
C17 C30 C22 112.1(2) . . ?
C21 C30 C22 107.0(2) . . ?
O4 C31 H31A 109.3 . . ?
O4 C31 H31B 109.3 . . ?
O4 C31 C44 111.6(3) . . ?
H31A C31 H31B 108.0 . . ?
C44 C31 H31A 109.3 . . ?
C44 C31 H31B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C32 H32A 109.5 . . ?
C38 C32 H32B 109.5 . . ?
C38 C32 H32C 109.5 . . ?
C29 C33 H33 120.2 . . ?
C40 C33 C29 119.7(4) . . ?
C40 C33 H33 120.2 . . ?
C20 C34 H34 119.6 . . ?
C40 C34 C20 120.8(3) . . ?
C40 C34 H34 119.6 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 H36 120.2 . . ?
C27 C36 C43 119.6(4) . . ?
C43 C36 H36 120.2 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 O11 105.9(2) . . ?
O3 C38 C32 107.7(3) . . ?
O3 C38 C39 110.7(3) . . ?
O11 C38 C32 109.8(3) . . ?
O11 C38 C39 108.2(3) . . ?
C32 C38 C39 114.2(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C41 H41 119.1 . . ?
C26 C41 C42 121.7(4) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C43 117.8(4) . . ?
C41 C42 C45 121.2(5) . . ?
C43 C42 C45 120.9(5) . . ?
C36 C43 C42 120.7(4) . . ?
C36 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C40 H40 120.0 . . ?
C34 C40 C33 119.9(3) . . ?
C34 C40 H40 120.0 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C1 H1A 109.5 . . ?
C28 C1 H1B 109.5 . . ?
C28 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 N13 C30 C17 73.2(2) . . . . ?
S1 N13 C30 C21 -54.0(3) . . . . ?
S1 N13 C30 C22 -168.53(17) . . . . ?
S1 C27 C36 C43 176.9(4) . . . . ?
O2 C22 C30 N13 150.42(19) . . . . ?
O2 C22 C30 C17 -94.4(2) . . . . ?
O2 C22 C30 C21 31.7(3) . . . . ?
O3 C18 C22 O2 50.7(3) . . . . ?
O3 C18 C22 C15 176.4(2) . . . . ?
O3 C18 C22 C30 -68.0(3) . . . . ?
O3 C18 C24 O11 34.8(3) . . . . ?
O3 C18 C24 C16 -86.5(3) . . . . ?
O4 C17 C30 N13 -159.9(2) . . . . ?
O4 C17 C30 C21 -33.6(3) . . . . ?
O4 C17 C30 C22 88.5(3) . . . . ?
O5 C16 C24 O11 128.5(2) . . . . ?
O5 C16 C24 C18 -115.7(2) . . . . ?
O5 C16 C25 O2 113.8(3) . . . . ?
O5 C16 C25 O14 -6.2(3) . . . . ?
O6 C21 C30 N13 -34.8(3) . . . . ?
O6 C21 C30 C17 -158.5(2) . . . . ?
O6 C21 C30 C22 76.7(3) . . . . ?
O7 C21 C30 N13 146.5(3) . . . . ?
O7 C21 C30 C17 22.8(4) . . . . ?
O7 C21 C30 C22 -102.0(3) . . . . ?
C8 N13 C30 C17 -136.5(2) . . . . ?
C8 N13 C30 C21 96.3(3) . . . . ?
C8 N13 C30 C22 -18.3(3) . . . . ?
C8 C15 C22 O2 -148.4(2) . . . . ?
C8 C15 C22 C18 89.0(3) . . . . ?
C8 C15 C22 C30 -33.8(3) . . . . ?
C8 C19 C20 C34 -175.8(3) . . . . ?
C8 C19 C29 C33 176.7(3) . . . . ?
O9 S1 N13 C8 -148.9(2) . . . . ?
O9 S1 N13 C30 -0.4(2) . . . . ?
O9 S1 C27 C26 160.1(3) . . . . ?
O9 S1 C27 C36 -15.1(3) . . . . ?
O10 C17 C30 N13 22.4(4) . . . . ?
O10 C17 C30 C21 148.7(3) . . . . ?
O10 C17 C30 C22 -89.2(3) . . . . ?
O12 S1 N13 C8 -19.2(2) . . . . ?
O12 S1 N13 C30 129.2(2) . . . . ?
O12 S1 C27 C26 29.9(3) . . . . ?
O12 S1 C27 C36 -145.2(3) . . . . ?
N13 S1 C27 C26 -86.6(3) . . . . ?
N13 S1 C27 C36 98.3(3) . . . . ?
N13 C8 C15 C22 22.9(3) . . . . ?
N13 C8 C19 C20 -16.5(4) . . . . ?
N13 C8 C19 C29 166.1(3) . . . . ?
C15 C8 N13 S1 147.39(18) . . . . ?
C15 C8 N13 C30 -2.3(3) . . . . ?
C15 C8 C19 C20 100.6(3) . . . . ?
C15 C8 C19 C29 -76.8(3) . . . . ?
C15 C22 C30 N13 30.8(2) . . . . ?
C15 C22 C30 C17 146.0(2) . . . . ?
C15 C22 C30 C21 -87.9(2) . . . . ?
C16 O5 C23 O14 -35.9(3) . . . . ?
C16 O5 C23 C35 -150.9(2) . . . . ?
C16 O5 C23 C37 83.1(3) . . . . ?
C17 O4 C31 C44 -88.7(5) . . . . ?
C18 O3 C38 O11 21.7(3) . . . . ?
C18 O3 C38 C32 139.2(3) . . . . ?
C18 O3 C38 C39 -95.4(3) . . . . ?
C18 C22 C30 N13 -89.9(2) . . . . ?
C18 C22 C30 C17 25.3(3) . . . . ?
C18 C22 C30 C21 151.5(2) . . . . ?
C19 C8 N13 S1 -89.9(2) . . . . ?
C19 C8 N13 C30 120.5(2) . . . . ?
C19 C8 C15 C22 -100.9(2) . . . . ?
C19 C20 C34 C40 -1.4(5) . . . . ?
C19 C29 C33 C40 -0.2(6) . . . . ?
C20 C19 C29 C33 -0.8(5) . . . . ?
C20 C34 C40 C33 0.4(6) . . . . ?
C21 O6 C28 C1 -84.5(3) . . . . ?
C22 O2 C25 O14 89.7(3) . . . . ?
C22 O2 C25 C16 -28.1(3) . . . . ?
C22 C18 C24 O11 152.7(2) . . . . ?
C22 C18 C24 C16 31.4(3) . . . . ?
C23 O5 C16 C24 151.5(2) . . . . ?
C23 O5 C16 C25 25.9(3) . . . . ?
C23 O14 C25 O2 -141.8(2) . . . . ?
C23 O14 C25 C16 -15.8(3) . . . . ?
C24 O11 C38 O3 1.9(3) . . . . ?
C24 O11 C38 C32 -114.1(3) . . . . ?
C24 O11 C38 C39 120.7(3) . . . . ?
C24 C16 C25 O2 -4.2(4) . . . . ?
C24 C16 C25 O14 -124.1(2) . . . . ?
C24 C18 C22 O2 -62.2(3) . . . . ?
C24 C18 C22 C15 63.5(3) . . . . ?
C24 C18 C22 C30 179.1(2) . . . . ?
C25 O2 C22 C15 -63.4(3) . . . . ?
C25 O2 C22 C18 60.8(3) . . . . ?
C25 O2 C22 C30 -175.5(2) . . . . ?
C25 O14 C23 O5 31.9(3) . . . . ?
C25 O14 C23 C35 146.6(2) . . . . ?
C25 O14 C23 C37 -87.3(3) . . . . ?
C25 C16 C24 O11 -115.0(3) . . . . ?
C25 C16 C24 C18 0.9(4) . . . . ?
C26 C27 C36 C43 1.7(6) . . . . ?
C26 C41 C42 C43 0.7(7) . . . . ?
C26 C41 C42 C45 -178.9(5) . . . . ?
C27 S1 N13 C8 96.7(2) . . . . ?
C27 S1 N13 C30 -114.9(2) . . . . ?
C27 C26 C41 C42 -0.7(7) . . . . ?
C27 C36 C43 C42 -1.8(7) . . . . ?
C28 O6 C21 O7 -3.8(4) . . . . ?
C28 O6 C21 C30 177.6(3) . . . . ?
C29 C19 C20 C34 1.6(4) . . . . ?
C29 C33 C40 C34 0.4(7) . . . . ?
C31 O4 C17 O10 3.8(5) . . . . ?
C31 O4 C17 C30 -173.8(3) . . . . ?
C38 O3 C18 C22 -155.1(2) . . . . ?
C38 O3 C18 C24 -35.0(3) . . . . ?
C38 O11 C24 C16 99.7(3) . . . . ?
C38 O11 C24 C18 -22.9(3) . . . . ?
C41 C26 C27 S1 -175.6(3) . . . . ?
C41 C26 C27 C36 -0.5(6) . . . . ?
C41 C42 C43 C36 0.6(7) . . . . ?
C45 C42 C43 C36 -179.9(5) . . . . ?

_olex2_date_sample_data_collection 2020-06-11
_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 2.428
_oxdiff_exptl_absorpt_empirical_full_min 0.737
