# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_zhangxp1_1204
_database_code_depnum_ccdc_archive 'CCDC 1970600'
loop_
_audit_author_name
_audit_author_address
'youliang shao'
;Lanzhou University
China
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 N O5 S'
_chemical_formula_sum            'C25 H19 N O5 S'
_chemical_formula_weight         445.47
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'nature product'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2626(5)
_cell_length_b                   10.0278(6)
_cell_length_c                   12.6230(7)
_cell_angle_alpha                77.431(5)
_cell_angle_beta                 89.378(4)
_cell_angle_gamma                73.685(5)
_cell_volume                     1096.70(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    293.63(13)
_cell_measurement_theta_max      70.0000
_cell_measurement_theta_min      10.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54982
_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    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_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  0.0217
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6851
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.982
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.63(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  70.00   1.00    1.00    --    0.00  19.00   0.00   46
  2  ω     30.00 124.00   1.00    1.00    --   54.00  77.00 -30.00   94
  3  ω    106.00 175.00   1.00    1.00    --  108.00 111.00 -90.00   69
  4  ω    123.00 149.00   1.00    1.00    --  108.00 111.00-180.00   26
  5  ω    104.00 165.00   1.00    1.00    --  108.00 111.00-150.00   61
  6  ω    101.00 166.00   1.00    1.00    --  108.00 111.00-120.00   65
  7  ω     92.00 162.00   1.00    1.00    --  108.00  50.00-150.00   70
  8  ω     57.00 138.00   1.00    1.00    --  108.00 -77.00-150.00   81
  9  ω     83.00 116.00   1.00    1.00    --  108.00-111.00 -30.00   33
 10  ω     68.00 111.00   1.00    1.00    --  108.00-111.00-150.00   43
 11  ω     51.00 137.00   1.00    1.00    --  108.00 -25.00-180.00   86
 12  ω     46.00  72.00   1.00    1.00    --  108.00-111.00 -30.00   26
 13  ω     34.00 106.00   1.00    1.00    --   54.00-125.00 -60.00   72
 14  ω     39.00  64.00   1.00    1.00    --  108.00-111.00  90.00   25
 15  ω     72.00 110.00   1.00    1.00    --  108.00-111.00  90.00   38
 16  ω     42.00 130.00   1.00    1.00    --  108.00 -50.00 120.00   88
 17  ω     87.00 126.00   1.00    1.00    --  108.00  77.00 150.00   39
 18  ω    100.00 178.00   1.00    1.00    --  108.00 111.00 150.00   78
 19  ω    109.00 170.00   1.00    1.00    --  108.00 111.00 120.00   61
 20  ω     15.00 120.00   1.00    1.00    --   54.00  19.00 -60.00  105
 21  ω     24.00  68.00   1.00    1.00    --   54.00-125.00 120.00   44
 22  ω      7.00  72.00   1.00    1.00    --   54.00 -57.00   0.00   65
 23  ω    -12.00  65.00   1.00    1.00    --   54.00 -57.00 120.00   77
;
_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      -0.1645332000
_diffrn_orient_matrix_UB_12      0.0464876000
_diffrn_orient_matrix_UB_13      -0.0455347000
_diffrn_orient_matrix_UB_21      -0.0013198000
_diffrn_orient_matrix_UB_22      -0.1570257000
_diffrn_orient_matrix_UB_23      0.0249555000
_diffrn_orient_matrix_UB_31      -0.0552140000
_diffrn_orient_matrix_UB_32      0.0125954000
_diffrn_orient_matrix_UB_33      0.1139518000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3319
_reflns_number_total             3827
_reflns_odcompleteness_completeness 99.28
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.066
_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)+(0.0864P)²+0.4572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), 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 0.15466(7) 0.72005(8) 0.76983(6) 0.0644(3) Uani 1 1 d . . . . .
O1 O 0.4427(2) 0.5842(2) 0.81113(15) 0.0668(5) Uani 1 1 d . . . . .
N2 N 0.2361(2) 0.5127(2) 0.53445(14) 0.0500(5) Uani 1 1 d . . . . .
C3 C 0.3778(2) 0.9001(2) 1.08052(17) 0.0425(5) Uani 1 1 d . . . . .
C4 C 0.3502(3) 0.7560(2) 0.91727(17) 0.0443(5) Uani 1 1 d . . . . .
C5 C 0.1325(2) 0.4829(2) 0.69556(18) 0.0462(5) Uani 1 1 d . . . . .
O6 O -0.0816(2) 0.4867(2) 0.79201(15) 0.0730(6) Uani 1 1 d . . . . .
C7 C 0.3399(3) 0.6749(2) 0.83395(18) 0.0464(5) Uani 1 1 d . . . . .
C8 C 0.1817(3) 0.6037(3) 0.68226(18) 0.0482(5) Uani 1 1 d . . . . .
C9 C 0.3914(3) 0.9729(2) 1.16842(17) 0.0449(5) Uani 1 1 d . . . . .
C10 C 0.5262(3) 0.9450(3) 1.2270(2) 0.0554(6) Uani 1 1 d . . . . .
H10 H 0.611915 0.881364 1.208953 0.066 Uiso 1 1 calc R . . . .
C11 C 0.1641(3) 0.4268(2) 0.60431(19) 0.0486(5) Uani 1 1 d . . . . .
C12 C 0.2480(3) 0.6219(3) 0.58162(18) 0.0497(5) Uani 1 1 d . . . . .
C13 C 0.4872(3) 0.7781(3) 1.0691(2) 0.0615(7) Uani 1 1 d . . . . .
H13 H 0.571387 0.741846 1.117307 0.074 Uiso 1 1 calc R . . . .
C14 C 0.4740(3) 0.7095(3) 0.9881(2) 0.0584(6) Uani 1 1 d . . . . .
H14 H 0.550938 0.629588 0.981346 0.070 Uiso 1 1 calc R . . . .
C15 C 0.1328(3) 0.3050(3) 0.5767(2) 0.0622(7) Uani 1 1 d . . . . .
C16 C 0.2544(3) 0.9492(3) 1.0068(2) 0.0615(7) Uani 1 1 d . . . . .
H16 H 0.179854 1.032039 1.010935 0.074 Uiso 1 1 calc R . . . .
C17 C 0.2397(3) 0.8784(3) 0.9277(2) 0.0635(7) Uani 1 1 d . . . . .
H17 H 0.154571 0.912754 0.880411 0.076 Uiso 1 1 calc R . . . .
C18 C 0.5361(3) 1.0095(3) 1.3115(2) 0.0655(7) Uani 1 1 d . . . . .
H18 H 0.628215 0.988828 1.349300 0.079 Uiso 1 1 calc R . . . .
C19 C 0.4130(3) 1.1030(3) 1.3405(2) 0.0687(7) Uani 1 1 d . . . . .
H19 H 0.420537 1.146004 1.397708 0.082 Uiso 1 1 calc R . . . .
C20 C 0.0628(3) 0.4234(3) 0.7947(2) 0.0587(6) Uani 1 1 d . . . . .
O21 O 0.0596(3) 0.2446(2) 0.6548(2) 0.0907(7) Uani 1 1 d . . . . .
O22 O 0.1668(4) 0.2610(3) 0.4966(2) 0.1015(8) Uani 1 1 d . . . . .
C23 C 0.2915(3) 0.5038(4) 0.4327(2) 0.0698(8) Uani 1 1 d . . . . .
H23 H 0.281568 0.432263 0.399573 0.084 Uiso 1 1 calc R . . . .
C24 C 0.2675(3) 1.0684(4) 1.1999(3) 0.0766(9) Uani 1 1 d . . . . .
H24 H 0.174644 1.089479 1.163029 0.092 Uiso 1 1 calc R . . . .
O25 O 0.1302(3) 0.3324(4) 0.8679(2) 0.1254(13) Uani 1 1 d . . . . .
C26 C 0.3195(3) 0.7213(3) 0.5275(2) 0.0696(8) Uani 1 1 d . . . . .
H26 H 0.328701 0.794321 0.559066 0.083 Uiso 1 1 calc R . . . .
C27 C 0.2785(4) 1.1327(4) 1.2844(3) 0.0882(11) Uani 1 1 d . . . . .
H27 H 0.193737 1.196758 1.303300 0.106 Uiso 1 1 calc R . . . .
C28 C 0.3606(4) 0.6021(5) 0.3825(2) 0.0849(11) Uani 1 1 d . . . . .
H28 H 0.399214 0.596076 0.314828 0.102 Uiso 1 1 calc R . . . .
C29 C 0.3748(4) 0.7108(5) 0.4295(3) 0.0867(10) Uani 1 1 d . . . . .
H29 H 0.422568 0.776417 0.393372 0.104 Uiso 1 1 calc R . . . .
C30 C -0.1614(4) 0.4375(6) 0.8857(3) 0.1183(17) Uani 1 1 d . . . . .
H30A H -0.267954 0.478118 0.870331 0.178 Uiso 1 1 calc GR . . . .
H30B H -0.131500 0.466461 0.947640 0.178 Uiso 1 1 calc GR . . . .
H30C H -0.137340 0.335401 0.900843 0.178 Uiso 1 1 calc GR . . . .
C31 C 0.0211(5) 0.1202(4) 0.6392(5) 0.1191(17) Uani 1 1 d . . . . .
H31A H -0.012893 0.134949 0.564832 0.179 Uiso 1 1 calc GR . . . .
H31B H -0.057714 0.104215 0.685945 0.179 Uiso 1 1 calc GR . . . .
H31C H 0.108120 0.038736 0.656365 0.179 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.800(2) . ?
S1 C8 1.742(2) . ?
O1 C7 1.199(3) . ?
N2 C11 1.394(3) . ?
N2 C12 1.385(3) . ?
N2 C23 1.390(3) . ?
C3 C9 1.479(3) . ?
C3 C13 1.386(3) . ?
C3 C16 1.387(3) . ?
C4 C7 1.481(3) . ?
C4 C14 1.369(3) . ?
C4 C17 1.390(3) . ?
C5 C8 1.387(3) . ?
C5 C11 1.383(3) . ?
C5 C20 1.488(3) . ?
O6 C20 1.307(3) . ?
O6 C30 1.456(4) . ?
C8 C12 1.403(3) . ?
C9 C10 1.385(3) . ?
C9 C24 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C18 1.379(4) . ?
C11 C15 1.443(4) . ?
C12 C26 1.401(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9300 . ?
C15 O21 1.325(4) . ?
C15 O22 1.194(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.361(4) . ?
C19 H19 0.9300 . ?
C19 C27 1.364(4) . ?
C20 O25 1.184(3) . ?
O21 C31 1.443(4) . ?
C23 H23 0.9300 . ?
C23 C28 1.363(5) . ?
C24 H24 0.9300 . ?
C24 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C29 1.348(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C8 S1 C7 101.90(11) . . ?
C12 N2 C11 108.98(18) . . ?
C12 N2 C23 120.2(2) . . ?
C23 N2 C11 130.8(2) . . ?
C13 C3 C9 121.4(2) . . ?
C13 C3 C16 116.9(2) . . ?
C16 C3 C9 121.7(2) . . ?
C14 C4 C7 119.1(2) . . ?
C14 C4 C17 117.6(2) . . ?
C17 C4 C7 123.3(2) . . ?
C8 C5 C20 124.3(2) . . ?
C11 C5 C8 108.8(2) . . ?
C11 C5 C20 126.9(2) . . ?
C20 O6 C30 116.1(2) . . ?
O1 C7 S1 121.36(18) . . ?
O1 C7 C4 124.5(2) . . ?
C4 C7 S1 114.06(16) . . ?
C5 C8 S1 126.35(18) . . ?
C5 C8 C12 107.9(2) . . ?
C12 C8 S1 125.64(19) . . ?
C10 C9 C3 122.0(2) . . ?
C10 C9 C24 116.4(2) . . ?
C24 C9 C3 121.5(2) . . ?
C9 C10 H10 119.3 . . ?
C18 C10 C9 121.5(2) . . ?
C18 C10 H10 119.3 . . ?
N2 C11 C15 122.1(2) . . ?
C5 C11 N2 107.3(2) . . ?
C5 C11 C15 130.7(2) . . ?
N2 C12 C8 107.1(2) . . ?
N2 C12 C26 119.7(2) . . ?
C26 C12 C8 133.2(3) . . ?
C3 C13 H13 119.3 . . ?
C14 C13 C3 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C4 C14 C13 121.5(2) . . ?
C4 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O21 C15 C11 110.1(2) . . ?
O22 C15 C11 126.8(3) . . ?
O22 C15 O21 123.1(3) . . ?
C3 C16 H16 119.3 . . ?
C17 C16 C3 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C4 C17 H17 119.5 . . ?
C16 C17 C4 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C10 C18 H18 119.5 . . ?
C19 C18 C10 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C27 119.0(3) . . ?
C27 C19 H19 120.5 . . ?
O6 C20 C5 111.4(2) . . ?
O25 C20 C5 124.3(2) . . ?
O25 C20 O6 124.3(2) . . ?
C15 O21 C31 116.6(3) . . ?
N2 C23 H23 120.8 . . ?
C28 C23 N2 118.5(3) . . ?
C28 C23 H23 120.8 . . ?
C9 C24 H24 119.1 . . ?
C27 C24 C9 121.8(3) . . ?
C27 C24 H24 119.1 . . ?
C12 C26 H26 120.1 . . ?
C29 C26 C12 119.8(3) . . ?
C29 C26 H26 120.1 . . ?
C19 C27 C24 120.4(3) . . ?
C19 C27 H27 119.8 . . ?
C24 C27 H27 119.8 . . ?
C23 C28 H28 119.1 . . ?
C23 C28 C29 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C26 C29 C28 120.0(3) . . ?
C26 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O21 C31 H31A 109.5 . . ?
O21 C31 H31B 109.5 . . ?
O21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 C8 C12 N2 -175.02(17) . . . . ?
S1 C8 C12 C26 6.2(4) . . . . ?
N2 C11 C15 O21 -177.9(2) . . . . ?
N2 C11 C15 O22 2.5(4) . . . . ?
N2 C12 C26 C29 0.6(4) . . . . ?
N2 C23 C28 C29 -0.9(5) . . . . ?
C3 C9 C10 C18 -177.5(2) . . . . ?
C3 C9 C24 C27 177.7(3) . . . . ?
C3 C13 C14 C4 -2.0(4) . . . . ?
C3 C16 C17 C4 -1.4(5) . . . . ?
C5 C8 C12 N2 0.9(3) . . . . ?
C5 C8 C12 C26 -177.9(3) . . . . ?
C5 C11 C15 O21 1.3(4) . . . . ?
C5 C11 C15 O22 -178.3(3) . . . . ?
C7 S1 C8 C5 106.2(2) . . . . ?
C7 S1 C8 C12 -78.7(2) . . . . ?
C7 C4 C14 C13 -178.0(2) . . . . ?
C7 C4 C17 C16 179.7(2) . . . . ?
C8 S1 C7 O1 0.1(2) . . . . ?
C8 S1 C7 C4 -178.15(16) . . . . ?
C8 C5 C11 N2 1.0(3) . . . . ?
C8 C5 C11 C15 -178.3(2) . . . . ?
C8 C5 C20 O6 84.4(3) . . . . ?
C8 C5 C20 O25 -94.0(4) . . . . ?
C8 C12 C26 C29 179.3(3) . . . . ?
C9 C3 C13 C14 179.3(2) . . . . ?
C9 C3 C16 C17 -177.6(2) . . . . ?
C9 C10 C18 C19 0.2(4) . . . . ?
C9 C24 C27 C19 -0.5(6) . . . . ?
C10 C9 C24 C27 0.5(5) . . . . ?
C10 C18 C19 C27 -0.1(5) . . . . ?
C11 N2 C12 C8 -0.2(2) . . . . ?
C11 N2 C12 C26 178.7(2) . . . . ?
C11 N2 C23 C28 -178.7(2) . . . . ?
C11 C5 C8 S1 174.68(17) . . . . ?
C11 C5 C8 C12 -1.2(3) . . . . ?
C11 C5 C20 O6 -98.0(3) . . . . ?
C11 C5 C20 O25 83.5(4) . . . . ?
C11 C15 O21 C31 -179.6(3) . . . . ?
C12 N2 C11 C5 -0.5(2) . . . . ?
C12 N2 C11 C15 178.9(2) . . . . ?
C12 N2 C23 C28 1.7(4) . . . . ?
C12 C26 C29 C28 0.2(5) . . . . ?
C13 C3 C9 C10 15.4(3) . . . . ?
C13 C3 C9 C24 -161.6(3) . . . . ?
C13 C3 C16 C17 1.4(4) . . . . ?
C14 C4 C7 S1 165.26(19) . . . . ?
C14 C4 C7 O1 -13.0(4) . . . . ?
C14 C4 C17 C16 -0.4(4) . . . . ?
C16 C3 C9 C10 -165.6(2) . . . . ?
C16 C3 C9 C24 17.4(4) . . . . ?
C16 C3 C13 C14 0.3(4) . . . . ?
C17 C4 C7 S1 -14.8(3) . . . . ?
C17 C4 C7 O1 167.0(3) . . . . ?
C17 C4 C14 C13 2.0(4) . . . . ?
C18 C19 C27 C24 0.3(6) . . . . ?
C20 C5 C8 S1 -7.4(3) . . . . ?
C20 C5 C8 C12 176.8(2) . . . . ?
C20 C5 C11 N2 -176.9(2) . . . . ?
C20 C5 C11 C15 3.8(4) . . . . ?
O22 C15 O21 C31 0.0(4) . . . . ?
C23 N2 C11 C5 179.9(2) . . . . ?
C23 N2 C11 C15 -0.7(4) . . . . ?
C23 N2 C12 C8 179.4(2) . . . . ?
C23 N2 C12 C26 -1.6(3) . . . . ?
C23 C28 C29 C26 0.0(5) . . . . ?
C24 C9 C10 C18 -0.3(4) . . . . ?
C30 O6 C20 C5 -179.6(3) . . . . ?
C30 O6 C20 O25 -1.1(5) . . . . ?

_olex2_date_sample_data_collection 2019-12-04
_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 1.833
_oxdiff_exptl_absorpt_empirical_full_min 0.726
