# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xhj
_database_code_depnum_ccdc_archive 'CCDC 1938311'
loop_
_audit_author_name
_audit_author_address
MXTone
;Nanjing Forestry University
China
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_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         'C18 H16 O3 S2'
_chemical_formula_sum            'C18 H16 O3 S2'
_chemical_formula_weight         344.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2857(4)
_cell_length_b                   11.4124(6)
_cell_length_c                   20.6457(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.519(2)
_cell_angle_gamma                90
_cell_volume                     1711.30(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      289.87
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2624
_reflns_number_total             3953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.032
_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)+(0.0699P)²+1.4551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1764
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C6(H6A,H6B,H6C)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C4(H4), C8(H8), C16(H16), C15(H15)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.47409(12) 0.03333(8) 0.28949(4) 0.0681(3) Uani 1 1 d . . . . .
S1 S 0.15431(13) 0.17971(11) 0.23862(5) 0.0847(4) Uani 1 1 d . . . . .
O1 O 0.4182(3) 0.1185(2) 0.45691(10) 0.0617(6) Uani 1 1 d . . . . .
C2 C 0.5429(4) 0.1584(3) 0.42800(13) 0.0491(7) Uani 1 1 d . . . . .
C7 C 0.3734(4) 0.2561(3) 0.33260(14) 0.0498(7) Uani 1 1 d . . . . .
O2 O 0.7858(3) 0.0218(2) 0.46751(12) 0.0788(7) Uani 1 1 d . . . . .
H2 H 0.701080 -0.000218 0.488409 0.118 Uiso 1 1 calc GR . . . .
C1 C 0.5304(4) 0.2669(3) 0.38482(14) 0.0518(7) Uani 1 1 d . . . . .
C10 C 0.3427(4) 0.1606(3) 0.29338(14) 0.0564(8) Uani 1 1 d . . . . .
C11 C 0.3500(4) -0.0721(3) 0.33082(13) 0.0508(7) Uani 1 1 d . . . . .
C14 C 0.1690(4) -0.2499(3) 0.39297(14) 0.0530(7) Uani 1 1 d . . . . .
C13 C 0.1033(4) -0.1371(3) 0.39209(15) 0.0576(8) Uani 1 1 d . . . . .
H13 H -0.002873 -0.119827 0.412432 0.069 Uiso 1 1 calc R . . . .
C3 C 0.7320(4) 0.1161(3) 0.43202(14) 0.0571(8) Uani 1 1 d . . . . .
C12 C 0.1929(5) -0.0491(3) 0.36143(17) 0.0643(9) Uani 1 1 d . . . . .
H12 H 0.146467 0.026868 0.361426 0.077 Uiso 1 1 calc R . . . .
C4 C 0.8331(4) 0.1825(3) 0.39642(17) 0.0668(9) Uani 1 1 d . . . . .
H4 H 0.959806 0.173975 0.395376 0.080 Uiso 1 1 calc R . . . .
C5 C 0.7240(4) 0.2723(3) 0.35820(18) 0.0653(9) Uani 1 1 d . . . . .
H5A H 0.716784 0.253884 0.312199 0.078 Uiso 1 1 calc R . . . .
H5B H 0.778200 0.349423 0.364805 0.078 Uiso 1 1 calc R . . . .
C8 C 0.2387(4) 0.3441(3) 0.31742(18) 0.0664(9) Uani 1 1 d . . . . .
H8 H 0.235854 0.415290 0.339217 0.080 Uiso 1 1 calc R . . . .
C16 C 0.4169(5) -0.1855(3) 0.33190(16) 0.0661(9) Uani 1 1 d . . . . .
H16 H 0.523698 -0.202736 0.311920 0.079 Uiso 1 1 calc R . . . .
C15 C 0.3269(5) -0.2724(3) 0.36223(18) 0.0729(10) Uani 1 1 d . . . . .
H15 H 0.373011 -0.348369 0.362137 0.087 Uiso 1 1 calc R . . . .
C17 C 0.0724(5) -0.3476(3) 0.42376(17) 0.0687(9) Uani 1 1 d . . . . .
O3 O 0.1321(5) -0.4455(3) 0.42236(19) 0.1236(13) Uani 1 1 d . . . . .
C9 C 0.1162(5) 0.3137(4) 0.2684(2) 0.0854(13) Uani 1 1 d . . . . .
C18 C -0.0996(5) -0.3246(4) 0.4563(2) 0.0846(11) Uani 1 1 d . . . . .
H18A H -0.128962 -0.242650 0.453293 0.127 Uiso 1 1 calc R . . . .
H18B H -0.198789 -0.369378 0.435382 0.127 Uiso 1 1 calc R . . . .
H18C H -0.081664 -0.346866 0.501193 0.127 Uiso 1 1 calc R . . . .
C6 C 0.5066(5) 0.3720(3) 0.4302(2) 0.0788(10) Uani 1 1 d . . . . .
H6A H 0.609013 0.375280 0.462369 0.118 Uiso 1 1 calc R . . . .
H6B H 0.501513 0.443048 0.405231 0.118 Uiso 1 1 calc R . . . .
H6C H 0.394530 0.363099 0.451206 0.118 Uiso 1 1 calc R . . . .
H9 H 0.029(6) 0.354(4) 0.253(2) 0.088(13) Uiso 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
S2 C10 1.745(3) . ?
S2 C11 1.765(3) . ?
S1 C10 1.722(3) . ?
S1 C9 1.679(5) . ?
O1 C2 1.214(3) . ?
C2 C1 1.524(4) . ?
C2 C3 1.456(4) . ?
C7 C1 1.514(4) . ?
C7 C10 1.365(4) . ?
C7 C8 1.421(4) . ?
O2 H2 0.8200 . ?
O2 C3 1.343(4) . ?
C1 C5 1.555(4) . ?
C1 C6 1.539(4) . ?
C11 C12 1.376(4) . ?
C11 C16 1.382(4) . ?
C14 C13 1.373(4) . ?
C14 C15 1.381(4) . ?
C14 C17 1.487(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(4) . ?
C3 C4 1.320(5) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.485(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.342(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.368(5) . ?
C15 H15 0.9300 . ?
C17 O3 1.201(4) . ?
C17 C18 1.491(5) . ?
C9 H9 0.83(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C10 S2 C11 103.99(13) . . ?
C9 S1 C10 91.22(19) . . ?
O1 C2 C1 125.4(3) . . ?
O1 C2 C3 126.1(3) . . ?
C3 C2 C1 108.4(2) . . ?
C10 C7 C1 124.5(3) . . ?
C10 C7 C8 110.8(3) . . ?
C8 C7 C1 124.7(3) . . ?
C3 O2 H2 109.5 . . ?
C2 C1 C5 103.0(2) . . ?
C2 C1 C6 106.3(3) . . ?
C7 C1 C2 110.9(2) . . ?
C7 C1 C5 114.0(2) . . ?
C7 C1 C6 112.4(3) . . ?
C6 C1 C5 109.4(3) . . ?
S1 C10 S2 119.1(2) . . ?
C7 C10 S2 128.8(2) . . ?
C7 C10 S1 111.9(2) . . ?
C12 C11 S2 124.6(2) . . ?
C12 C11 C16 118.5(3) . . ?
C16 C11 S2 116.9(2) . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 C17 122.1(3) . . ?
C15 C14 C17 119.8(3) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
O2 C3 C2 122.1(3) . . ?
C4 C3 C2 110.2(3) . . ?
C4 C3 O2 127.8(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C3 C4 H4 123.4 . . ?
C3 C4 C5 113.2(3) . . ?
C5 C4 H4 123.4 . . ?
C1 C5 H5A 110.9 . . ?
C1 C5 H5B 110.9 . . ?
C4 C5 C1 104.3(3) . . ?
C4 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C7 C8 H8 123.5 . . ?
C9 C8 C7 113.0(4) . . ?
C9 C8 H8 123.5 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C17 C18 120.2(3) . . ?
O3 C17 C14 120.2(3) . . ?
O3 C17 C18 119.6(3) . . ?
S1 C9 H9 121(3) . . ?
C8 C9 S1 113.1(3) . . ?
C8 C9 H9 126(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1938322'
loop_
_audit_author_name
_audit_author_address
MXTtwo
;Nanjing Forestry University
China
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-12
_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         'C29 H32 O3 S2'
_chemical_formula_sum            'C29 H32 O3 S2'
_chemical_formula_weight         492.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2472(8)
_cell_length_b                   13.6858(14)
_cell_length_c                   19.2652(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2438.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4198
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12728
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      283.47
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                3299
_reflns_number_total             5440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.047
_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)+(0.0496P)²+1.2528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1418
_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:
 C7(H7), C14(H14), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C4(H4A,H4B), C5(H5A,H5B), C11(H11A,H11B),
 C16(H16A,H16B), C12(H12A,H12B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C29(H29), C22(H22), C25(H25), C28(H28), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.20816(17) 0.45092(11) 0.41150(8) 0.0425(4) Uani 1 1 d . . . . .
S1 S 0.00918(18) 0.31287(11) 0.33958(8) 0.0493(4) Uani 1 1 d . . . . .
O2 O 0.2519(5) 0.6363(3) 0.2928(2) 0.0493(11) Uani 1 1 d . . . . .
O1 O 1.0102(5) 0.6194(3) 0.0471(2) 0.0667(13) Uani 1 1 d . . . . .
O3 O 0.4584(6) 0.6393(3) 0.3894(2) 0.0671(14) Uani 1 1 d . . . . .
C20 C 0.1976(6) 0.4107(4) 0.2683(3) 0.0321(13) Uani 1 1 d . . . . .
C7 C 0.5805(6) 0.4994(4) 0.2059(3) 0.0327(13) Uani 1 1 d . . . . .
H7 H 0.581758 0.557120 0.236030 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6476(6) 0.5998(4) 0.1020(3) 0.0354(13) Uani 1 1 d . . . . .
H14 H 0.663818 0.653955 0.134328 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5305(6) 0.5364(4) 0.1343(3) 0.0335(13) Uani 1 1 d . . . . .
H8 H 0.514901 0.479702 0.104228 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1466(6) 0.3983(4) 0.3354(3) 0.0357(14) Uani 1 1 d . . . . .
C6 C 0.4704(6) 0.4275(4) 0.2399(3) 0.0315(13) Uani 1 1 d . . . . .
C13 C 0.7926(6) 0.5466(4) 0.0953(3) 0.0387(13) Uani 1 1 d . . . . .
C24 C 0.0937(6) 0.5531(4) 0.4237(3) 0.0397(14) Uani 1 1 d . . . . .
C1 C 0.3179(5) 0.4803(4) 0.2450(3) 0.0285(12) Uani 1 1 d . . . . .
C3 C 0.4484(7) 0.5676(4) 0.3537(3) 0.0410(15) Uani 1 1 d . . . . .
C21 C 0.1202(6) 0.3488(4) 0.2220(3) 0.0422(15) Uani 1 1 d . . . . .
H21 H 0.138357 0.346588 0.174592 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2732(6) 0.5241(4) 0.1748(3) 0.0381(14) Uani 1 1 d . . . . .
H10A H 0.185261 0.561704 0.181159 0.046 Uiso 1 1 calc R . . . .
H10B H 0.251657 0.471262 0.142899 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3879(6) 0.5900(4) 0.1421(3) 0.0403(15) Uani 1 1 d . . . . .
H9A H 0.354938 0.611640 0.096860 0.048 Uiso 1 1 calc R . . . .
H9B H 0.401776 0.647291 0.170971 0.048 Uiso 1 1 calc R . . . .
C2 C 0.3293(6) 0.5665(4) 0.2968(3) 0.0336(13) Uani 1 1 d . . . . .
C17 C 0.8801(7) 0.6171(5) 0.0515(3) 0.0483(17) Uani 1 1 d . . . . .
C19 C 0.4584(6) 0.3327(4) 0.1975(3) 0.0462(15) Uani 1 1 d . . . . .
H19A H 0.416366 0.346869 0.153038 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.398301 0.286934 0.221840 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.552929 0.305227 0.191114 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.5492(7) 0.4827(4) 0.3604(3) 0.0474(16) Uani 1 1 d . . . . .
H4A H 0.546138 0.459727 0.408019 0.057 Uiso 1 1 calc R . . . .
H4B H 0.646769 0.505315 0.351355 0.057 Uiso 1 1 calc R . . . .
C5 C 0.5178(7) 0.3974(4) 0.3129(3) 0.0395(14) Uani 1 1 d . . . . .
H5A H 0.442325 0.357676 0.333610 0.047 Uiso 1 1 calc R . . . .
H5B H 0.603984 0.357292 0.309352 0.047 Uiso 1 1 calc R . . . .
C11 C 0.7362(6) 0.4597(4) 0.2066(3) 0.0453(15) Uani 1 1 d . . . . .
H11A H 0.767368 0.452865 0.254468 0.054 Uiso 1 1 calc R . . . .
H11B H 0.736417 0.395059 0.185940 0.054 Uiso 1 1 calc R . . . .
C16 C 0.7760(7) 0.6800(5) 0.0107(3) 0.0522(17) Uani 1 1 d . . . . .
H16A H 0.791731 0.671748 -0.038776 0.063 Uiso 1 1 calc R . . . .
H16B H 0.789186 0.748377 0.022265 0.063 Uiso 1 1 calc R . . . .
C29 C -0.0249(7) 0.5749(4) 0.3839(3) 0.0502(16) Uani 1 1 d . . . . .
H29 H -0.050100 0.534420 0.347033 0.060 Uiso 1 1 calc R . . . .
C22 C 0.0172(7) 0.2931(4) 0.2533(3) 0.0493(16) Uani 1 1 d . . . . .
H22 H -0.041945 0.249264 0.229805 0.059 Uiso 1 1 calc R . . . .
C12 C 0.8459(6) 0.5236(5) 0.1680(3) 0.0490(16) Uani 1 1 d . . . . .
H12A H 0.860520 0.583988 0.193407 0.059 Uiso 1 1 calc R . . . .
H12B H 0.937890 0.489802 0.165330 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6238(7) 0.6462(5) 0.0306(3) 0.0510(17) Uani 1 1 d . . . . .
H15A H 0.586743 0.598884 -0.002391 0.061 Uiso 1 1 calc R . . . .
H15B H 0.557444 0.700957 0.033358 0.061 Uiso 1 1 calc R . . . .
C25 C 0.1317(8) 0.6132(5) 0.4786(3) 0.0570(19) Uani 1 1 d . . . . .
H25 H 0.211116 0.598253 0.506317 0.068 Uiso 1 1 calc R . . . .
C28 C -0.1066(8) 0.6564(5) 0.3982(4) 0.065(2) Uani 1 1 d . . . . .
H28 H -0.187859 0.670603 0.371598 0.078 Uiso 1 1 calc R . . . .
C18 C 0.7853(8) 0.4529(5) 0.0508(3) 0.0615(18) Uani 1 1 d . . . . .
H18A H 0.724311 0.405747 0.073308 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.880743 0.426296 0.045549 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.746305 0.468303 0.005963 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.0500(10) 0.6957(5) 0.4917(4) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.075622 0.737024 0.527945 0.085 Uiso 1 1 calc R . . . .
C27 C -0.0673(10) 0.7170(5) 0.4522(5) 0.072(2) Uani 1 1 d . . . . .
H27 H -0.121489 0.772655 0.461612 0.086 Uiso 1 1 calc R . . . .


_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 C23 1.729(6) . ?
S2 C24 1.770(6) . ?
S1 C23 1.729(6) . ?
S1 C22 1.685(7) . ?
O2 C2 1.196(6) . ?
O1 C17 1.206(7) . ?
O3 C3 1.201(6) . ?
C20 C23 1.387(8) . ?
C20 C1 1.532(7) . ?
C20 C21 1.422(7) . ?
C7 H7 0.9800 . ?
C7 C8 1.540(7) . ?
C7 C6 1.560(7) . ?
C7 C11 1.540(7) . ?
C14 H14 0.9800 . ?
C14 C8 1.521(7) . ?
C14 C13 1.531(8) . ?
C14 C15 1.531(8) . ?
C8 H8 0.9800 . ?
C8 C9 1.516(7) . ?
C6 C1 1.587(7) . ?
C6 C19 1.536(7) . ?
C6 C5 1.531(7) . ?
C13 C17 1.515(8) . ?
C13 C12 1.518(8) . ?
C13 C18 1.544(8) . ?
C24 C29 1.371(8) . ?
C24 C25 1.385(8) . ?
C1 C10 1.536(7) . ?
C1 C2 1.549(7) . ?
C3 C2 1.553(8) . ?
C3 C4 1.495(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.528(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 C16 1.513(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.511(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.530(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.375(9) . ?
C22 H22 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.356(10) . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 S2 C24 104.2(3) . . ?
C22 S1 C23 91.8(3) . . ?
C23 C20 C1 126.6(5) . . ?
C23 C20 C21 109.9(5) . . ?
C21 C20 C1 123.5(5) . . ?
C8 C7 H7 105.6 . . ?
C8 C7 C6 112.8(4) . . ?
C8 C7 C11 113.9(5) . . ?
C6 C7 H7 105.6 . . ?
C11 C7 H7 105.6 . . ?
C11 C7 C6 112.6(4) . . ?
C8 C14 H14 106.2 . . ?
C8 C14 C13 112.8(4) . . ?
C8 C14 C15 120.2(5) . . ?
C13 C14 H14 106.2 . . ?
C15 C14 H14 106.2 . . ?
C15 C14 C13 104.3(5) . . ?
C7 C8 H8 108.3 . . ?
C14 C8 C7 109.9(4) . . ?
C14 C8 H8 108.3 . . ?
C9 C8 C7 109.4(4) . . ?
C9 C8 C14 112.6(4) . . ?
C9 C8 H8 108.3 . . ?
S2 C23 S1 119.0(3) . . ?
C20 C23 S2 128.9(4) . . ?
C20 C23 S1 112.0(4) . . ?
C7 C6 C1 108.6(4) . . ?
C19 C6 C7 110.9(4) . . ?
C19 C6 C1 110.7(4) . . ?
C5 C6 C7 111.6(4) . . ?
C5 C6 C1 108.6(4) . . ?
C5 C6 C19 106.4(4) . . ?
C14 C13 C18 113.8(5) . . ?
C17 C13 C14 102.2(5) . . ?
C17 C13 C12 118.2(5) . . ?
C17 C13 C18 104.1(5) . . ?
C12 C13 C14 107.8(5) . . ?
C12 C13 C18 110.7(5) . . ?
C29 C24 S2 125.1(5) . . ?
C29 C24 C25 120.1(6) . . ?
C25 C24 S2 114.8(5) . . ?
C20 C1 C6 112.4(4) . . ?
C20 C1 C10 107.8(4) . . ?
C20 C1 C2 109.5(4) . . ?
C10 C1 C6 111.2(4) . . ?
C10 C1 C2 106.7(4) . . ?
C2 C1 C6 109.1(4) . . ?
O3 C3 C2 117.8(6) . . ?
O3 C3 C4 122.4(6) . . ?
C4 C3 C2 119.7(5) . . ?
C20 C21 H21 123.0 . . ?
C22 C21 C20 114.1(6) . . ?
C22 C21 H21 123.0 . . ?
C1 C10 H10A 108.8 . . ?
C1 C10 H10B 108.8 . . ?
C1 C10 C9 114.0(4) . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C8 C9 C10 111.1(4) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C2 C1 121.7(5) . . ?
O2 C2 C3 117.5(5) . . ?
C1 C2 C3 120.7(5) . . ?
O1 C17 C13 126.1(6) . . ?
O1 C17 C16 125.6(6) . . ?
C16 C17 C13 108.2(5) . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C3 C4 C5 115.4(5) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 C6 113.8(4) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C11 H11A 108.7 . . ?
C7 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C7 114.4(5) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C17 C16 C15 106.4(5) . . ?
H16A C16 H16B 108.6 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
S1 C22 H22 123.9 . . ?
C21 C22 S1 112.2(5) . . ?
C21 C22 H22 123.9 . . ?
C13 C12 C11 110.6(5) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C16 C15 C14 102.6(5) . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.2 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(7) . . ?
C26 C25 H25 120.5 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.3(7) . . ?
C26 C27 H27 119.8 . . ?

_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_mxt-3
_database_code_depnum_ccdc_archive 'CCDC 1938323'
loop_
_audit_author_name
_audit_author_address
MXTthree
;Nanjing Forestry University
China
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-06-26
_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         'C36 H24 Br Cl O2 S6'
_chemical_formula_sum            'C36 H24 Br Cl O2 S6'
_chemical_formula_weight         796.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.920(3)
_cell_length_b                   6.6165(9)
_cell_length_c                   29.427(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.184(14)
_cell_angle_gamma                90
_cell_volume                     3682.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2063
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.2810
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23745
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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     14.00  82.00   1.00    9.00    --   11.74  57.00  90.00   68
  2  ω    -15.00  78.00   1.00    9.00    --   11.74  57.00-150.00   93
  3  ω    -55.00 -29.00   1.00    9.00    --   11.74 -57.00 120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374969000
_diffrn_orient_matrix_UB_12      0.0001806000
_diffrn_orient_matrix_UB_13      -0.0000768000
_diffrn_orient_matrix_UB_21      -0.0008880000
_diffrn_orient_matrix_UB_22      -0.0018188000
_diffrn_orient_matrix_UB_23      -0.0240973000
_diffrn_orient_matrix_UB_31      -0.0001717000
_diffrn_orient_matrix_UB_32      0.1071965000
_diffrn_orient_matrix_UB_33      -0.0004088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             6482
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 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         1.515
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.054
_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)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2325
_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. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9 \\sim C10: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
S1 \\sim C7: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C32(H32), C18(H18), C3(H3), C17(H17), C33(H33), C29(H29),
 C2(H2), C30(H30), C25(H25), C5(H5), C21(H21), C22(H22), C6(H6), C24(H24),
 C34(H34), C9(H9), C10(H10)
4.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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
Br1 Br 0.17482(4) 0.87385(10) 0.06851(2) 0.0312(3) Uani 1 1 d . . . . .
S3 S 0.19548(9) 0.7626(3) 0.45730(6) 0.0252(4) Uani 1 1 d . . . . .
S5 S 0.25759(9) 0.6142(2) 0.25043(6) 0.0256(4) Uani 1 1 d . . . . .
S4 S 0.23267(10) 1.1237(3) 0.51659(6) 0.0296(5) Uani 1 1 d . . . . .
S1 S 0.11841(10) 1.1281(3) 0.27543(7) 0.0363(5) Uani 1 1 d . U . . .
S6 S 0.30747(10) 0.6259(3) 0.15326(6) 0.0370(5) Uani 1 1 d . . . . .
S2 S 0.01745(10) 0.8216(4) 0.30780(7) 0.0543(7) Uani 1 1 d . . . . .
Cl1 Cl 0.55787(12) 0.0139(3) 0.17916(7) 0.0537(6) Uani 1 1 d . . . . .
O2 O 0.3609(2) 0.6726(7) 0.41706(17) 0.0297(11) Uani 1 1 d . . . . .
O1 O 0.2676(3) 0.4796(7) 0.35289(17) 0.0339(12) Uani 1 1 d . . . . .
C36 C 0.0841(4) 1.0362(10) 0.4393(2) 0.0259(16) Uani 1 1 d . . . . .
H36 H 0.117450 1.137560 0.435252 0.031 Uiso 1 1 calc R . . . .
C31 C 0.1049(3) 0.8407(10) 0.4508(2) 0.0259(16) Uani 1 1 d . . . . .
C35 C 0.0133(4) 1.0756(12) 0.4340(2) 0.0338(18) Uani 1 1 d . . . . .
H35 H -0.001480 1.205326 0.426172 0.041 Uiso 1 1 calc R . . . .
C32 C 0.0554(3) 0.6906(11) 0.4572(3) 0.0296(17) Uani 1 1 d . U . . .
H32 H 0.069659 0.560820 0.465337 0.036 Uiso 1 1 calc R . . . .
C27 C 0.2887(3) 1.0722(9) 0.4394(2) 0.0189(14) Uani 1 1 d . . . . .
C18 C 0.3165(3) 0.9304(10) 0.2185(2) 0.0265(16) Uani 1 1 d . . . . .
H18 H 0.338888 1.019974 0.199207 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3057(3) 0.9872(9) 0.3920(2) 0.0200(14) Uani 1 1 d . . . . .
C26 C 0.3733(3) 1.0797(10) 0.3731(2) 0.0273(16) Uani 1 1 d . . . . .
H26A H 0.366846 1.222539 0.369003 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.383303 1.018406 0.344331 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.412040 1.056073 0.393959 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.3176(3) 0.7612(10) 0.3944(2) 0.0239(15) Uani 1 1 d . . . . .
C12 C 0.2400(3) 1.0149(9) 0.3600(2) 0.0215(15) Uani 1 1 d . . . . .
H12A H 0.198408 1.040322 0.377947 0.026 Uiso 1 1 calc R . . . .
H12B H 0.247007 1.130112 0.340257 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1553(3) 0.9444(10) 0.1299(2) 0.0261(16) Uani 1 1 d . . . . .
C3 C 0.1271(3) 0.8016(10) 0.1577(2) 0.0257(16) Uani 1 1 d . . . . .
H3 H 0.116180 0.673403 0.146656 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2408(3) 0.9878(10) 0.4665(2) 0.0234(15) Uani 1 1 d . . . . .
C11 C 0.2288(3) 0.8220(10) 0.3312(2) 0.0220(15) Uani 1 1 d . . . . .
C16 C 0.2630(3) 0.8257(9) 0.2850(2) 0.0221(15) Uani 1 1 d . . . . .
C20 C 0.3791(4) 0.4541(10) 0.1623(2) 0.0273(16) Uani 1 1 d . . . . .
C17 C 0.2958(3) 0.9795(10) 0.2635(2) 0.0262(16) Uani 1 1 d . . . . .
H17 H 0.303984 1.105051 0.276810 0.031 Uiso 1 1 calc R . . . .
C33 C -0.0154(4) 0.7354(11) 0.4514(3) 0.0356(18) Uani 1 1 d . U . . .
H33 H -0.048920 0.634447 0.455245 0.043 Uiso 1 1 calc R . . . .
C1 C 0.1317(3) 1.0487(10) 0.2186(2) 0.0265(16) Uani 1 1 d . . . . .
C29 C 0.3197(3) 1.2511(9) 0.4582(2) 0.0224(15) Uani 1 1 d . . . . .
H29 H 0.354200 1.327131 0.444020 0.027 Uiso 1 1 calc R . . . .
C15 C 0.2691(4) 0.6570(10) 0.3586(2) 0.0252(16) Uani 1 1 d . . . . .
C2 C 0.1148(3) 0.8516(10) 0.2030(2) 0.0272(16) Uani 1 1 d . . . . .
H2 H 0.095680 0.756811 0.222594 0.033 Uiso 1 1 calc R . . . .
C8 C 0.1499(3) 0.7742(10) 0.3256(2) 0.0276(16) Uani 1 1 d . U . . .
C30 C 0.2924(4) 1.2970(10) 0.4996(2) 0.0293(17) Uani 1 1 d . . . . .
H30 H 0.305235 1.410522 0.516506 0.035 Uiso 1 1 calc R . . . .
C19 C 0.2997(3) 0.7393(10) 0.2075(2) 0.0266(16) Uani 1 1 d . . . . .
C25 C 0.3889(4) 0.3047(13) 0.1305(3) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.357898 0.293971 0.105715 0.051 Uiso 1 1 calc R . . . .
C5 C 0.1720(4) 1.1374(10) 0.1445(3) 0.0322(18) Uani 1 1 d . . . . .
H5 H 0.190816 1.231412 0.124594 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4243(4) 0.4656(12) 0.1990(3) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.417511 0.564420 0.220979 0.051 Uiso 1 1 calc R . . . .
C22 C 0.4793(4) 0.3342(12) 0.2038(3) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.510500 0.345781 0.228536 0.048 Uiso 1 1 calc R . . . .
C6 C 0.1599(4) 1.1880(11) 0.1896(3) 0.0352(18) Uani 1 1 d . . . . .
H6 H 0.170930 1.316996 0.200083 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1025(4) 0.9013(11) 0.3036(3) 0.0358(11) Uani 1 1 d . U . . .
C24 C 0.4441(4) 0.1714(12) 0.1353(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.451130 0.072289 0.113409 0.050 Uiso 1 1 calc R . . . .
C23 C 0.4889(4) 0.1853(12) 0.1724(3) 0.041(2) Uani 1 1 d . . . . .
C34 C -0.0367(4) 0.9252(13) 0.4401(2) 0.0378(19) Uani 1 1 d . . . . .
H34 H -0.084546 0.954230 0.436478 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1143(4) 0.6060(13) 0.3455(3) 0.0465(17) Uani 1 1 d . U . . .
H9 H 0.136668 0.502798 0.361731 0.056 Uiso 1 1 calc R . . . .
C10 C 0.0433(4) 0.6172(13) 0.3376(3) 0.0475(17) Uani 1 1 d . U . . .
H10 H 0.011786 0.519986 0.347729 0.057 Uiso 1 1 calc R . . . .


_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
Br1 C4 1.909(7) . ?
S3 C31 1.796(7) . ?
S3 C28 1.738(7) . ?
S5 C16 1.732(7) . ?
S5 C19 1.719(7) . ?
S4 C28 1.737(7) . ?
S4 C30 1.693(7) . ?
S1 C1 1.775(7) . ?
S1 C7 1.744(8) . ?
S6 C20 1.785(7) . ?
S6 C19 1.772(7) . ?
S2 C7 1.699(8) . ?
S2 C10 1.679(10) . ?
Cl1 C23 1.738(8) . ?
O2 C14 1.199(8) . ?
O1 C15 1.186(7) . ?
C36 H36 0.9300 . ?
C36 C31 1.392(9) . ?
C36 C35 1.371(10) . ?
C31 C32 1.380(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.387(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(10) . ?
C27 C13 1.543(9) . ?
C27 C28 1.340(9) . ?
C27 C29 1.427(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.424(9) . ?
C18 C19 1.343(9) . ?
C13 C26 1.534(9) . ?
C13 C14 1.513(9) . ?
C13 C12 1.555(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 C15 1.544(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.545(8) . ?
C4 C3 1.366(10) . ?
C4 C5 1.381(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.398(9) . ?
C11 C16 1.519(9) . ?
C11 C15 1.550(9) . ?
C11 C8 1.531(9) . ?
C16 C17 1.355(9) . ?
C20 C25 1.377(10) . ?
C20 C21 1.366(10) . ?
C17 H17 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.358(10) . ?
C1 C2 1.418(9) . ?
C1 C6 1.372(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(10) . ?
C2 H2 0.9300 . ?
C8 C7 1.381(10) . ?
C8 C9 1.433(10) . ?
C30 H30 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.371(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(11) . ?
C6 H6 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.372(11) . ?
C34 H34 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.361(12) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 S3 C31 103.7(3) . . ?
C19 S5 C16 91.1(3) . . ?
C30 S4 C28 91.6(3) . . ?
C7 S1 C1 102.9(4) . . ?
C19 S6 C20 102.2(3) . . ?
C10 S2 C7 91.3(4) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C31 118.4(7) . . ?
C36 C31 S3 123.9(5) . . ?
C32 C31 S3 115.3(5) . . ?
C32 C31 C36 120.8(6) . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.1(7) . . ?
C34 C35 H35 119.5 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C28 C27 C13 122.7(6) . . ?
C28 C27 C29 113.1(6) . . ?
C29 C27 C13 124.1(6) . . ?
C17 C18 H18 124.1 . . ?
C19 C18 H18 124.1 . . ?
C19 C18 C17 111.8(6) . . ?
C27 C13 C12 109.0(5) . . ?
C26 C13 C27 112.0(5) . . ?
C26 C13 C12 113.2(5) . . ?
C14 C13 C27 110.7(5) . . ?
C14 C13 C26 106.6(5) . . ?
C14 C13 C12 105.1(5) . . ?
C13 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
C13 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C14 C13 127.5(6) . . ?
O2 C14 C15 123.4(6) . . ?
C13 C14 C15 108.9(5) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 C13 109.5(5) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C3 C4 Br1 118.9(5) . . ?
C3 C4 C5 122.9(7) . . ?
C5 C4 Br1 118.2(5) . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.9(6) . . ?
C2 C3 H3 120.6 . . ?
S4 C28 S3 121.6(4) . . ?
C27 C28 S3 127.1(5) . . ?
C27 C28 S4 111.2(5) . . ?
C12 C11 C15 103.7(5) . . ?
C16 C11 C12 115.0(5) . . ?
C16 C11 C15 105.3(5) . . ?
C16 C11 C8 109.8(5) . . ?
C8 C11 C12 110.6(5) . . ?
C8 C11 C15 112.3(5) . . ?
C11 C16 S5 119.5(5) . . ?
C17 C16 S5 110.8(5) . . ?
C17 C16 C11 129.6(6) . . ?
C25 C20 S6 117.9(6) . . ?
C21 C20 S6 123.0(6) . . ?
C21 C20 C25 119.1(7) . . ?
C18 C17 H17 123.2 . . ?
C16 C17 C18 113.5(6) . . ?
C16 C17 H17 123.2 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C2 C1 S1 122.9(6) . . ?
C6 C1 S1 116.9(5) . . ?
C6 C1 C2 120.2(7) . . ?
C27 C29 H29 124.1 . . ?
C30 C29 C27 111.7(6) . . ?
C30 C29 H29 124.1 . . ?
O1 C15 C14 123.5(6) . . ?
O1 C15 C11 127.8(6) . . ?
C14 C15 C11 108.6(5) . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C7 C8 C11 123.2(6) . . ?
C7 C8 C9 110.9(7) . . ?
C9 C8 C11 125.7(7) . . ?
S4 C30 H30 123.9 . . ?
C29 C30 S4 112.3(5) . . ?
C29 C30 H30 123.9 . . ?
S5 C19 S6 120.4(4) . . ?
C18 C19 S5 112.7(5) . . ?
C18 C19 S6 126.4(5) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(7) . . ?
C6 C5 H5 120.7 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(7) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C1 C6 C5 120.4(7) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
S2 C7 S1 118.3(4) . . ?
C8 C7 S1 129.0(6) . . ?
C8 C7 S2 112.6(6) . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(7) . . ?
C23 C24 H24 120.2 . . ?
C22 C23 Cl1 120.2(7) . . ?
C22 C23 C24 120.0(7) . . ?
C24 C23 Cl1 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.7(7) . . ?
C33 C34 H34 120.1 . . ?
C8 C9 H9 124.5 . . ?
C10 C9 C8 111.0(8) . . ?
C10 C9 H9 124.5 . . ?
S2 C10 H10 122.9 . . ?
C9 C10 S2 114.2(7) . . ?
C9 C10 H10 122.9 . . ?

_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 0.500 0.403 0.000 209.7 55.6 ?
2 0.500 -0.244 0.500 209.7 55.6 ?


_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 2.481
_oxdiff_exptl_absorpt_empirical_full_min 0.611
