# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_181013_dnt
_database_code_depnum_ccdc_archive 'CCDC 1873375'
loop_
_audit_author_name
_audit_author_address
DNT
;Zhejiang University
China
;
_audit_update_record             
;
2018-10-15 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2018-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 S'
_chemical_formula_sum            'C20 H12 S'
_chemical_formula_weight         284.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h s'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.4461(12)
_cell_length_b                   8.4399(4)
_cell_length_c                   7.3436(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1329.21(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3710
_cell_measurement_theta_min      1.8953
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00   15.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -180.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0326788000
_diffrn_orient_matrix_UB_12      0.0107301000
_diffrn_orient_matrix_UB_13      0.0082133000
_diffrn_orient_matrix_UB_21      -0.0050003000
_diffrn_orient_matrix_UB_22      -0.0602426000
_diffrn_orient_matrix_UB_23      -0.0657433000
_diffrn_orient_matrix_UB_31      -0.0008592000
_diffrn_orient_matrix_UB_32      -0.0576279000
_diffrn_orient_matrix_UB_33      0.0702709000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1036
_reflns_number_total             1219
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.433
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.091
_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)+(0.0703P)²+0.4995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.500000 0.29759(8) 0.250000 0.0335(3) Uani 1 2 d S T P . .
C1 C 0.53380(9) 0.5957(2) 0.2376(2) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.55623(9) 0.4415(2) 0.2133(3) 0.0282(5) Uani 1 1 d . . . . .
C3 C 0.61865(9) 0.4083(2) 0.1655(3) 0.0328(5) Uani 1 1 d . . . . .
H3 H 0.631366 0.304951 0.141956 0.039 Uiso 1 1 calc R . . . .
C4 C 0.65959(9) 0.5299(2) 0.1546(3) 0.0334(5) Uani 1 1 d . . . . .
H4 H 0.699687 0.511243 0.111384 0.040 Uiso 1 1 calc R . . . .
C5 C 0.64226(9) 0.6860(2) 0.2083(3) 0.0295(5) Uani 1 1 d . . . . .
C6 C 0.57896(9) 0.7203(2) 0.2544(2) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.56651(9) 0.8692(2) 0.3362(2) 0.0289(5) Uani 1 1 d . . . . .
H7 H 0.525993 0.893117 0.371993 0.035 Uiso 1 1 calc R . . . .
C8 C 0.61264(9) 0.9786(2) 0.3636(3) 0.0345(5) Uani 1 1 d . . . . .
H8 H 0.603255 1.074566 0.419444 0.041 Uiso 1 1 calc R . . . .
C9 C 0.67362(10) 0.9473(3) 0.3085(3) 0.0397(5) Uani 1 1 d . . . . .
H9 H 0.704444 1.023735 0.323300 0.048 Uiso 1 1 calc R . . . .
C10 C 0.68798(10) 0.8037(3) 0.2326(3) 0.0370(6) Uani 1 1 d . . . . .
H10 H 0.728763 0.783563 0.196296 0.044 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
S1 C2 1.7327(19) 3_655 ?
S1 C2 1.7327(19) . ?
C1 C1 1.461(4) 3_655 ?
C1 C2 1.399(3) . ?
C1 C6 1.435(3) . ?
C2 C3 1.412(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.425(3) . ?
C5 C6 1.429(3) . ?
C5 C10 1.407(3) . ?
C6 C7 1.418(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(3) . ?
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
C2 S1 C2 91.00(13) 3_655 . ?
C2 C1 C1 110.92(11) . 3_655 ?
C2 C1 C6 117.44(17) . . ?
C6 C1 C1 131.21(11) . 3_655 ?
C1 C2 S1 113.14(14) . . ?
C1 C2 C3 122.83(18) . . ?
C3 C2 S1 124.03(15) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.65(18) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.06(18) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.07(18) . . ?
C10 C5 C4 120.41(18) . . ?
C10 C5 C6 119.26(19) . . ?
C5 C6 C1 118.17(17) . . ?
C7 C6 C1 123.97(17) . . ?
C7 C6 C5 117.32(18) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.60(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.53(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.3(2) . . ?
C9 C10 H10 119.3 . . ?

_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_190530_a_25_0m
_database_code_depnum_ccdc_archive 'CCDC 1949110'
loop_
_audit_author_name
_audit_author_address
TP-OMeDPA
;Zhejiang University
China
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 N2 O4 S'
_chemical_formula_sum            'C48 H36 N2 O4 S'
_chemical_formula_weight         736.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2973(3)
_cell_length_b                   11.5371(4)
_cell_length_c                   17.8524(6)
_cell_angle_alpha                99.6290(10)
_cell_angle_beta                 101.0490(10)
_cell_angle_gamma                97.5620(10)
_cell_volume                     1826.25(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9265.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6128
_reflns_number_total             7441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.023
_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)+(0.0566P)²+0.9892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1241
_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:
 C2(H2), C9(H9), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61708(5) 0.37993(4) 0.42274(3) 0.03161(12) Uani 1 1 d . . . . .
O1 O -0.27488(19) 0.39906(14) 0.66108(11) 0.0582(5) Uani 1 1 d . . . . .
O2 O 0.52332(19) -0.08067(14) 0.69140(10) 0.0525(4) Uani 1 1 d . . . . .
O3 O 0.8463(2) 0.91829(13) 0.15049(11) 0.0672(5) Uani 1 1 d . . . . .
O4 O 0.79234(19) 0.06791(13) -0.06281(9) 0.0501(4) Uani 1 1 d . . . . .
N1 N 0.17403(17) 0.20673(14) 0.54176(9) 0.0326(3) Uani 1 1 d . . . . .
N2 N 0.63988(17) 0.43767(13) 0.13516(9) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.43416(19) 0.33161(15) 0.43057(11) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.3788(2) 0.29547(16) 0.49278(11) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.443845 0.299689 0.541543 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2281(2) 0.25376(16) 0.48169(10) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.12415(19) 0.25051(15) 0.40953(10) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.18201(19) 0.28966(14) 0.34819(10) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.33659(19) 0.32753(14) 0.36176(10) 0.0254(3) Uani 1 1 d . . . . .
C7 C 0.40360(18) 0.35980(14) 0.30234(10) 0.0256(3) Uani 1 1 d . . . . .
C8 C 0.55625(19) 0.39110(16) 0.32476(10) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.63698(19) 0.41998(16) 0.26874(11) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.741989 0.443192 0.282608 0.035 Uiso 1 1 calc R . . . .
C10 C 0.55969(19) 0.41364(15) 0.19356(11) 0.0283(4) Uani 1 1 d . . . . .
C11 C 0.39996(19) 0.38230(15) 0.17022(10) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.32167(19) 0.35553(14) 0.22767(10) 0.0251(3) Uani 1 1 d . . . . .
C13 C -0.0305(2) 0.21007(17) 0.39457(11) 0.0323(4) Uani 1 1 d . . . . .
H13 H -0.073637 0.179495 0.432920 0.039 Uiso 1 1 calc R . . . .
C14 C -0.1191(2) 0.21510(18) 0.32393(12) 0.0354(4) Uani 1 1 d . . . . .
H14 H -0.223511 0.190703 0.315377 0.042 Uiso 1 1 calc R . . . .
C15 C -0.05931(19) 0.25527(16) 0.26420(11) 0.0314(4) Uani 1 1 d . . . . .
H15 H -0.123703 0.258413 0.216613 0.038 Uiso 1 1 calc R . . . .
C16 C 0.09158(19) 0.28997(15) 0.27428(10) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.16280(19) 0.32298(15) 0.21130(10) 0.0266(4) Uani 1 1 d . . . . .
C18 C 0.0870(2) 0.32093(17) 0.13627(11) 0.0318(4) Uani 1 1 d . . . . .
H18 H -0.018391 0.301471 0.123305 0.038 Uiso 1 1 calc R . . . .
C19 C 0.1637(2) 0.34719(17) 0.07907(11) 0.0352(4) Uani 1 1 d . . . . .
H19 H 0.108584 0.345094 0.028082 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3162(2) 0.37586(16) 0.09446(11) 0.0319(4) Uani 1 1 d . . . . .
H20 H 0.365053 0.391282 0.054144 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0607(2) 0.25518(16) 0.57374(10) 0.0299(4) Uani 1 1 d . . . . .
C22 C 0.0450(2) 0.37380(17) 0.57506(12) 0.0350(4) Uani 1 1 d . . . . .
H22 H 0.112480 0.424310 0.555912 0.042 Uiso 1 1 calc R . . . .
C23 C -0.0686(2) 0.41829(18) 0.60423(13) 0.0412(5) Uani 1 1 d . . . . .
H23 H -0.079818 0.498924 0.604083 0.049 Uiso 1 1 calc R . . . .
C24 C -0.1661(2) 0.34635(18) 0.63360(13) 0.0386(5) Uani 1 1 d . . . . .
C25 C -0.1511(2) 0.22780(17) 0.63265(12) 0.0363(4) Uani 1 1 d . . . . .
H25 H -0.217481 0.177795 0.652702 0.044 Uiso 1 1 calc R . . . .
C26 C -0.0384(2) 0.18296(17) 0.60221(12) 0.0340(4) Uani 1 1 d . . . . .
H26 H -0.029028 0.101668 0.600893 0.041 Uiso 1 1 calc R . . . .
C27 C -0.3585(3) 0.3355(2) 0.70365(17) 0.0565(7) Uani 1 1 d . . . . .
H27A H -0.408467 0.258354 0.671128 0.085 Uiso 1 1 calc GR . . . .
H27B H -0.432981 0.381442 0.719349 0.085 Uiso 1 1 calc GR . . . .
H27C H -0.292177 0.322519 0.750114 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.25980(19) 0.13389(16) 0.58270(10) 0.0283(4) Uani 1 1 d . . . . .
C29 C 0.2927(2) 0.15179(17) 0.66302(11) 0.0329(4) Uani 1 1 d . . . . .
H29 H 0.255751 0.213187 0.692314 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3794(2) 0.08106(17) 0.70159(11) 0.0352(4) Uani 1 1 d . . . . .
H30 H 0.399955 0.093226 0.756810 0.042 Uiso 1 1 calc R . . . .
C31 C 0.4353(2) -0.00697(17) 0.65910(12) 0.0356(4) Uani 1 1 d . . . . .
C32 C 0.4006(2) -0.02699(17) 0.57846(12) 0.0367(4) Uani 1 1 d . . . . .
H32 H 0.437095 -0.088675 0.549146 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3134(2) 0.04239(17) 0.54086(11) 0.0334(4) Uani 1 1 d . . . . .
H33 H 0.289346 0.027674 0.485570 0.040 Uiso 1 1 calc R . . . .
C34 C 0.5767(4) -0.0524(2) 0.77227(16) 0.0699(8) Uani 1 1 d . . . . .
H34A H 0.632270 0.029283 0.787321 0.105 Uiso 1 1 calc GR . . . .
H34B H 0.642398 -0.107965 0.787950 0.105 Uiso 1 1 calc GR . . . .
H34C H 0.492835 -0.058617 0.798107 0.105 Uiso 1 1 calc GR . . . .
C35 C 0.6990(2) 0.55948(15) 0.13764(10) 0.0288(4) Uani 1 1 d . . . . .
C36 C 0.8479(2) 0.60528(18) 0.16825(12) 0.0383(4) Uani 1 1 d . . . . .
H36 H 0.913608 0.554452 0.186307 0.046 Uiso 1 1 calc R . . . .
C37 C 0.9021(2) 0.72459(18) 0.17278(13) 0.0447(5) Uani 1 1 d . . . . .
H37 H 1.004393 0.755695 0.193796 0.054 Uiso 1 1 calc R . . . .
C38 C 0.8050(3) 0.79844(17) 0.14622(12) 0.0441(5) Uani 1 1 d . . . . .
C39 C 0.6574(3) 0.75280(19) 0.11442(13) 0.0457(5) Uani 1 1 d . . . . .
H39 H 0.592123 0.803133 0.095234 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6043(2) 0.63425(18) 0.11039(11) 0.0373(4) Uani 1 1 d . . . . .
H40 H 0.502129 0.603306 0.088820 0.045 Uiso 1 1 calc R . . . .
C41 C 0.9950(4) 0.9701(2) 0.1922(2) 0.0899(12) Uani 1 1 d . . . . .
H41A H 1.066048 0.929749 0.168111 0.135 Uiso 1 1 calc GR . . . .
H41B H 1.007277 0.960753 0.246482 0.135 Uiso 1 1 calc GR . . . .
H41C H 1.013113 1.055085 0.190365 0.135 Uiso 1 1 calc GR . . . .
C42 C 0.67368(18) 0.34398(15) 0.08479(10) 0.0264(4) Uani 1 1 d . . . . .
C43 C 0.6422(2) 0.22638(16) 0.09438(11) 0.0305(4) Uani 1 1 d . . . . .
H43 H 0.593967 0.210261 0.134771 0.037 Uiso 1 1 calc R . . . .
C44 C 0.6793(2) 0.13236(17) 0.04662(12) 0.0350(4) Uani 1 1 d . . . . .
H44 H 0.658106 0.053340 0.055047 0.042 Uiso 1 1 calc R . . . .
C45 C 0.7474(2) 0.15407(17) -0.01343(11) 0.0345(4) Uani 1 1 d . . . . .
C46 C 0.7752(2) 0.27022(17) -0.02558(11) 0.0332(4) Uani 1 1 d . . . . .
H46 H 0.819128 0.285263 -0.067629 0.040 Uiso 1 1 calc R . . . .
C47 C 0.74002(19) 0.36384(16) 0.02265(10) 0.0289(4) Uani 1 1 d . . . . .
H47 H 0.760879 0.442599 0.013719 0.035 Uiso 1 1 calc R . . . .
C48 C 0.7838(3) -0.0480(2) -0.04464(15) 0.0540(6) Uani 1 1 d . . . . .
H48A H 0.826754 -0.099223 -0.080908 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.679549 -0.082236 -0.049245 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.839334 -0.042421 0.008727 0.081 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 C1 1.7580(17) . ?
S1 C8 1.7639(18) . ?
O1 C24 1.373(2) . ?
O1 C27 1.408(3) . ?
O2 C31 1.375(2) . ?
O2 C34 1.401(3) . ?
O3 C38 1.371(2) . ?
O3 C41 1.436(4) . ?
O4 C45 1.377(2) . ?
O4 C48 1.424(3) . ?
N1 C3 1.424(2) . ?
N1 C21 1.424(2) . ?
N1 C28 1.426(2) . ?
N2 C10 1.435(2) . ?
N2 C35 1.430(2) . ?
N2 C42 1.396(2) . ?
C1 C2 1.411(2) . ?
C1 C6 1.370(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 C4 1.447(2) . ?
C4 C5 1.421(2) . ?
C4 C13 1.411(2) . ?
C5 C6 1.407(2) . ?
C5 C16 1.423(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.380(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.417(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 C11 1.442(2) . ?
C11 C12 1.418(2) . ?
C11 C20 1.410(3) . ?
C12 C17 1.435(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(2) . ?
C16 C17 1.487(2) . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C26 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.382(3) . ?
C28 C33 1.392(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.384(3) . ?
C35 C40 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C38 C39 1.376(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.396(2) . ?
C42 C47 1.405(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C45 C46 1.392(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C1 S1 C8 91.63(8) . . ?
C24 O1 C27 117.11(17) . . ?
C31 O2 C34 116.99(18) . . ?
C38 O3 C41 116.5(2) . . ?
C45 O4 C48 117.03(17) . . ?
C3 N1 C21 120.33(14) . . ?
C3 N1 C28 118.33(14) . . ?
C21 N1 C28 119.35(14) . . ?
C35 N2 C10 117.31(14) . . ?
C42 N2 C10 120.32(14) . . ?
C42 N2 C35 121.89(14) . . ?
C2 C1 S1 130.83(14) . . ?
C6 C1 S1 110.17(13) . . ?
C6 C1 C2 118.96(16) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.00(17) . . ?
C3 C2 H2 120.5 . . ?
N1 C3 C4 118.48(15) . . ?
C2 C3 N1 119.10(16) . . ?
C2 C3 C4 122.34(16) . . ?
C5 C4 C3 117.66(15) . . ?
C13 C4 C3 125.26(16) . . ?
C13 C4 C5 117.07(16) . . ?
C4 C5 C16 123.08(15) . . ?
C6 C5 C4 117.61(16) . . ?
C6 C5 C16 119.30(16) . . ?
C1 C6 C5 124.38(16) . . ?
C1 C6 C7 114.52(15) . . ?
C7 C6 C5 121.05(16) . . ?
C8 C7 C6 113.54(16) . . ?
C8 C7 C12 124.29(16) . . ?
C12 C7 C6 122.13(15) . . ?
C7 C8 S1 110.12(13) . . ?
C7 C8 C9 118.74(16) . . ?
C9 C8 S1 131.07(14) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.55(16) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C11 117.75(16) . . ?
C9 C10 N2 119.45(16) . . ?
C9 C10 C11 122.79(16) . . ?
C12 C11 C10 117.51(16) . . ?
C20 C11 C10 124.80(16) . . ?
C20 C11 C12 117.69(16) . . ?
C7 C12 C11 118.10(15) . . ?
C7 C12 C17 119.37(15) . . ?
C11 C12 C17 122.53(16) . . ?
C4 C13 H13 120.1 . . ?
C14 C13 C4 119.76(17) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.09(16) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.49(17) . . ?
C16 C15 H15 119.8 . . ?
C5 C16 C17 119.48(15) . . ?
C15 C16 C5 117.37(16) . . ?
C15 C16 C17 123.12(16) . . ?
C12 C17 C16 118.52(15) . . ?
C18 C17 C12 116.87(16) . . ?
C18 C17 C16 124.56(16) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.92(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.09(17) . . ?
C20 C19 H19 119.0 . . ?
C11 C20 H20 120.1 . . ?
C19 C20 C11 119.85(17) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 N1 120.97(16) . . ?
C26 C21 N1 119.86(16) . . ?
C26 C21 C22 119.14(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.12(18) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.59(18) . . ?
C24 C23 H23 119.7 . . ?
O1 C24 C23 116.00(18) . . ?
O1 C24 C25 124.36(18) . . ?
C23 C24 C25 119.63(17) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.62(18) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.88(18) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 122.03(16) . . ?
C29 C28 C33 118.63(17) . . ?
C33 C28 N1 119.34(16) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.87(17) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.62(18) . . ?
C31 C30 H30 120.2 . . ?
O2 C31 C30 124.28(18) . . ?
O2 C31 C32 115.82(17) . . ?
C30 C31 C32 119.88(17) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.04(17) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.91(18) . . ?
C32 C33 H33 119.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N2 121.42(16) . . ?
C36 C35 C40 119.24(17) . . ?
C40 C35 N2 119.32(17) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.58(19) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(2) . . ?
C38 C37 H37 120.3 . . ?
O3 C38 C37 123.9(2) . . ?
O3 C38 C39 115.8(2) . . ?
C39 C38 C37 120.30(18) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 H40 119.7 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C47 121.65(15) . . ?
C43 C42 N2 120.92(16) . . ?
C43 C42 C47 117.43(16) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.89(17) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.79(17) . . ?
C45 C44 H44 120.1 . . ?
O4 C45 C44 124.50(17) . . ?
O4 C45 C46 116.30(17) . . ?
C44 C45 C46 119.20(17) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.90(17) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.74(16) . . ?
C46 C47 H47 119.6 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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_181207_dnt1_0m
_database_code_depnum_ccdc_archive 'CCDC 1949111'
loop_
_audit_author_name
_audit_author_address
TfiveH-OMeDPA-racemic
;Zhejiang University
China
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H38 N2 O4 S), C H2 Cl2'
_chemical_formula_sum            'C97 H78 Cl2 N4 O8 S2'
_chemical_formula_weight         1562.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5796(14)
_cell_length_b                   13.7266(18)
_cell_length_c                   14.3680(18)
_cell_angle_alpha                85.956(5)
_cell_angle_beta                 83.941(5)
_cell_angle_gamma                82.064(5)
_cell_volume                     2051.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8997.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35678
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.270
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7712
_reflns_number_total             15578
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.583
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      1.126
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3784
_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. Others
 Fixed Sof: C49(0.5) H49A(0.5) H49B(0.5) Cl1(0.5) Cl2(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
  C32(H32), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43),
 C44(H44), C46(H46), C47(H47)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22220(8) 0.39966(7) 0.74136(5) 0.0356(2) Uani 1 1 d . . . . .
O1 O -0.2702(2) 0.00632(19) 0.78441(17) 0.0435(6) Uani 1 1 d . . . . .
O2 O -0.1334(3) 0.3525(2) 0.15862(17) 0.0520(7) Uani 1 1 d . . . . .
O3 O 0.4861(3) 0.8648(2) 0.9590(3) 0.0677(10) Uani 1 1 d . . . . .
O4 O 1.0641(3) 0.2388(2) 0.9354(2) 0.0533(7) Uani 1 1 d . . . . .
N1 N 0.0216(2) 0.2076(2) 0.50789(19) 0.0349(6) Uani 1 1 d . . . . .
N2 N 0.6591(3) 0.5015(2) 0.80582(19) 0.0359(6) Uani 1 1 d . . . . .
C1 C 0.1167(3) 0.2976(2) 0.6148(2) 0.0319(6) Uani 1 1 d . . . . .
H1 H 0.034919 0.313020 0.648398 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1306(3) 0.2413(2) 0.5389(2) 0.0306(6) Uani 1 1 d . . . . .
C3 C 0.2569(3) 0.2078(2) 0.4950(2) 0.0298(6) Uani 1 1 d . . . . .
C4 C 0.2753(3) 0.1335(3) 0.4303(2) 0.0352(7) Uani 1 1 d . . . . .
H4 H 0.202846 0.111656 0.408598 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3965(3) 0.0921(3) 0.3980(3) 0.0405(7) Uani 1 1 d . . . . .
H5 H 0.407140 0.042271 0.354144 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5039(3) 0.1231(2) 0.4295(2) 0.0369(7) Uani 1 1 d . . . . .
H6 H 0.587274 0.092709 0.408782 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4895(3) 0.1973(2) 0.4904(2) 0.0313(6) Uani 1 1 d . . . . .
H7 H 0.563708 0.217643 0.510964 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3664(3) 0.2447(2) 0.5235(2) 0.0276(6) Uani 1 1 d . . . . .
C9 C 0.3471(3) 0.3171(2) 0.59298(19) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.2254(3) 0.3326(2) 0.6427(2) 0.0298(6) Uani 1 1 d . . . . .
C11 C 0.3836(3) 0.4116(2) 0.7153(2) 0.0300(6) Uani 1 1 d . . . . .
C12 C 0.4362(3) 0.3714(2) 0.63142(19) 0.0257(5) Uani 1 1 d . . . . .
C13 C 0.5601(3) 0.3975(2) 0.59302(19) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.6052(3) 0.3926(2) 0.49664(19) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.554322 0.368753 0.454842 0.031 Uiso 1 1 calc R . . . .
C15 C 0.7212(3) 0.4219(2) 0.4628(2) 0.0327(6) Uani 1 1 d . . . . .
H15 H 0.749971 0.417704 0.398116 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7971(3) 0.4577(2) 0.5228(2) 0.0352(7) Uani 1 1 d . . . . .
H16 H 0.878781 0.475137 0.499279 0.042 Uiso 1 1 calc R . . . .
C17 C 0.7546(3) 0.4679(2) 0.6155(2) 0.0325(6) Uani 1 1 d . . . . .
H17 H 0.806892 0.492757 0.655629 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6334(3) 0.4416(2) 0.6521(2) 0.0275(6) Uani 1 1 d . . . . .
C19 C 0.5807(3) 0.4655(2) 0.7449(2) 0.0299(6) Uani 1 1 d . . . . .
C20 C 0.4548(3) 0.4573(2) 0.7733(2) 0.0332(6) Uani 1 1 d . . . . .
H20 H 0.416034 0.481943 0.831127 0.040 Uiso 1 1 calc R . . . .
C21 C -0.0548(3) 0.1549(2) 0.5764(2) 0.0292(6) Uani 1 1 d . . . . .
C22 C 0.0020(3) 0.0690(3) 0.6212(3) 0.0388(7) Uani 1 1 d . . . . .
H22 H 0.088904 0.044829 0.602789 0.047 Uiso 1 1 calc R . . . .
C23 C -0.0655(3) 0.0186(3) 0.6916(3) 0.0386(7) Uani 1 1 d . . . . .
H23 H -0.024334 -0.038510 0.722808 0.046 Uiso 1 1 calc R . . . .
C24 C -0.1941(3) 0.0514(2) 0.7168(2) 0.0321(6) Uani 1 1 d . . . . .
C25 C -0.2531(3) 0.1359(2) 0.6708(2) 0.0338(6) Uani 1 1 d . . . . .
H25 H -0.341417 0.157933 0.686361 0.041 Uiso 1 1 calc R . . . .
C26 C -0.1827(3) 0.1875(2) 0.6024(2) 0.0329(6) Uani 1 1 d . . . . .
H26 H -0.222620 0.246092 0.572833 0.039 Uiso 1 1 calc R . . . .
C27 C -0.2114(5) -0.0783(4) 0.8344(3) 0.0622(12) Uani 1 1 d . . . . .
H27A H -0.178250 -0.129382 0.790566 0.093 Uiso 1 1 calc GR . . . .
H27B H -0.274909 -0.103287 0.881419 0.093 Uiso 1 1 calc GR . . . .
H27C H -0.140676 -0.060290 0.865674 0.093 Uiso 1 1 calc GR . . . .
C28 C -0.0201(3) 0.2416(2) 0.4201(2) 0.0304(6) Uani 1 1 d . . . . .
C29 C -0.1140(3) 0.2015(2) 0.3811(2) 0.0322(6) Uani 1 1 d . . . . .
H29 H -0.151393 0.148642 0.414499 0.039 Uiso 1 1 calc R . . . .
C30 C -0.1556(3) 0.2362(3) 0.2945(2) 0.0353(7) Uani 1 1 d . . . . .
H30 H -0.221401 0.207915 0.270124 0.042 Uiso 1 1 calc R . . . .
C31 C -0.1001(3) 0.3124(3) 0.2436(2) 0.0381(7) Uani 1 1 d . . . . .
C32 C -0.0050(3) 0.3519(3) 0.2816(2) 0.0389(7) Uani 1 1 d . . . . .
H32 H 0.034589 0.402898 0.246816 0.047 Uiso 1 1 calc R . . . .
C33 C 0.0343(3) 0.3198(3) 0.3683(2) 0.0352(7) Uani 1 1 d . . . . .
H33 H 0.097812 0.350090 0.393284 0.042 Uiso 1 1 calc R . . . .
C34 C -0.2343(4) 0.3149(4) 0.1206(3) 0.0545(11) Uani 1 1 d . . . . .
H34A H -0.243399 0.344570 0.057137 0.082 Uiso 1 1 calc GR . . . .
H34B H -0.314618 0.331088 0.160250 0.082 Uiso 1 1 calc GR . . . .
H34C H -0.214381 0.243243 0.118016 0.082 Uiso 1 1 calc GR . . . .
C35 C 0.6124(3) 0.5932(2) 0.8478(2) 0.0327(6) Uani 1 1 d . . . . .
C36 C 0.5845(3) 0.5972(3) 0.9441(2) 0.0350(7) Uani 1 1 d . . . . .
H36 H 0.596433 0.538655 0.983299 0.042 Uiso 1 1 calc R . . . .
C37 C 0.5391(3) 0.6869(3) 0.9837(3) 0.0403(8) Uani 1 1 d . . . . .
H37 H 0.518785 0.689107 1.049575 0.048 Uiso 1 1 calc R . . . .
C38 C 0.5237(4) 0.7720(3) 0.9275(3) 0.0439(8) Uani 1 1 d . . . . .
C39 C 0.5493(4) 0.7674(3) 0.8299(3) 0.0477(9) Uani 1 1 d . . . . .
H39 H 0.535006 0.825533 0.790379 0.057 Uiso 1 1 calc R . . . .
C40 C 0.5949(4) 0.6792(3) 0.7916(3) 0.0410(8) Uani 1 1 d . . . . .
H40 H 0.614706 0.677008 0.725677 0.049 Uiso 1 1 calc R . . . .
C41 C 0.4492(7) 0.8720(4) 1.0582(4) 0.095(2) Uani 1 1 d . . . . .
H41A H 0.429615 0.941487 1.072524 0.143 Uiso 1 1 calc GR . . . .
H41B H 0.519790 0.840413 1.093384 0.143 Uiso 1 1 calc GR . . . .
H41C H 0.373164 0.838828 1.076004 0.143 Uiso 1 1 calc GR . . . .
C42 C 0.7611(3) 0.4363(2) 0.8408(2) 0.0306(6) Uani 1 1 d . . . . .
C43 C 0.7737(3) 0.3354(2) 0.8279(2) 0.0372(7) Uani 1 1 d . . . . .
H43 H 0.711534 0.309861 0.796840 0.045 Uiso 1 1 calc R . . . .
C44 C 0.8754(4) 0.2723(3) 0.8596(3) 0.0401(7) Uani 1 1 d . . . . .
H44 H 0.882759 0.204008 0.849468 0.048 Uiso 1 1 calc R . . . .
C45 C 0.9670(3) 0.3073(3) 0.9060(2) 0.0372(7) Uani 1 1 d . . . . .
C46 C 0.9562(3) 0.4075(3) 0.9189(2) 0.0345(7) Uani 1 1 d . . . . .
H46 H 1.018658 0.432608 0.950009 0.041 Uiso 1 1 calc R . . . .
C47 C 0.8538(3) 0.4713(2) 0.8865(2) 0.0318(6) Uani 1 1 d . . . . .
H47 H 0.847344 0.539731 0.895679 0.038 Uiso 1 1 calc R . . . .
C48 C 1.1520(4) 0.2726(3) 0.9889(3) 0.0559(11) Uani 1 1 d . . . . .
H48A H 1.195369 0.323095 0.951740 0.084 Uiso 1 1 calc GR . . . .
H48B H 1.215656 0.217321 1.006470 0.084 Uiso 1 1 calc GR . . . .
H48C H 1.106004 0.300770 1.045658 0.084 Uiso 1 1 calc GR . . . .
C49 C 0.2099(10) 0.0936(7) 0.7996(7) 0.069(3) Uani 0.5 1 d . . P . .
H49A H 0.136820 0.112375 0.761472 0.083 Uiso 0.5 1 calc R . P A .
H49B H 0.220336 0.151816 0.833674 0.083 Uiso 0.5 1 calc R . P A .
Cl1 Cl 0.1712(5) -0.0070(3) 0.8863(3) 0.1277(15) Uani 0.5 1 d . . P B 1
Cl2 Cl 0.3416(4) 0.0647(4) 0.7285(3) 0.1333(18) Uani 0.5 1 d . . P B 1


_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 C10 1.739(3) . ?
S1 C11 1.737(3) . ?
O1 C24 1.364(4) . ?
O1 C27 1.424(5) . ?
O2 C31 1.364(4) . ?
O2 C34 1.421(5) . ?
O3 C38 1.374(4) . ?
O3 C41 1.444(7) . ?
O4 C45 1.373(4) . ?
O4 C48 1.412(5) . ?
N1 C2 1.424(4) . ?
N1 C21 1.428(4) . ?
N1 C28 1.408(4) . ?
N2 C19 1.424(4) . ?
N2 C35 1.437(4) . ?
N2 C42 1.414(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(5) . ?
C1 C10 1.412(4) . ?
C2 C3 1.446(4) . ?
C3 C4 1.407(4) . ?
C3 C8 1.434(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(4) . ?
C8 C9 1.438(4) . ?
C9 C10 1.401(4) . ?
C9 C12 1.453(4) . ?
C11 C12 1.391(4) . ?
C11 C20 1.411(4) . ?
C12 C13 1.449(4) . ?
C13 C14 1.419(4) . ?
C13 C18 1.424(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.418(4) . ?
C18 C19 1.432(4) . ?
C19 C20 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C24 C25 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.384(4) . ?
C28 C33 1.415(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(5) . ?
C31 C32 1.383(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.387(4) . ?
C35 C40 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(6) . ?
C38 C39 1.404(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.397(5) . ?
C42 C47 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 C46 1.388(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(4) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 Cl1 1.853(12) . ?
C49 Cl2 1.657(11) . ?

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
C11 S1 C10 90.53(14) . . ?
C24 O1 C27 117.0(3) . . ?
C31 O2 C34 117.2(3) . . ?
C38 O3 C41 117.1(4) . . ?
C45 O4 C48 116.9(3) . . ?
C2 N1 C21 116.4(2) . . ?
C28 N1 C2 120.2(2) . . ?
C28 N1 C21 122.3(2) . . ?
C19 N2 C35 117.9(3) . . ?
C42 N2 C19 118.8(3) . . ?
C42 N2 C35 121.4(2) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C10 119.1(3) . . ?
C10 C1 H1 120.4 . . ?
N1 C2 C3 119.4(3) . . ?
C1 C2 N1 120.1(3) . . ?
C1 C2 C3 120.3(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 C8 119.4(3) . . ?
C8 C3 C2 119.5(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
C3 C8 C9 119.0(3) . . ?
C7 C8 C3 117.2(3) . . ?
C7 C8 C9 123.2(3) . . ?
C8 C9 C12 131.6(3) . . ?
C10 C9 C8 117.1(3) . . ?
C10 C9 C12 110.8(3) . . ?
C1 C10 S1 123.7(2) . . ?
C9 C10 S1 113.2(2) . . ?
C9 C10 C1 123.1(3) . . ?
C12 C11 S1 113.2(2) . . ?
C12 C11 C20 123.1(3) . . ?
C20 C11 S1 123.6(2) . . ?
C11 C12 C9 111.5(2) . . ?
C11 C12 C13 117.0(3) . . ?
C13 C12 C9 131.2(3) . . ?
C14 C13 C12 123.2(2) . . ?
C14 C13 C18 117.9(3) . . ?
C18 C13 C12 118.5(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C19 120.1(3) . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 C19 120.6(3) . . ?
N2 C19 C18 119.3(3) . . ?
C20 C19 N2 120.4(3) . . ?
C20 C19 C18 120.2(3) . . ?
C11 C20 H20 120.5 . . ?
C19 C20 C11 118.9(3) . . ?
C19 C20 H20 120.5 . . ?
C22 C21 N1 119.0(3) . . ?
C26 C21 N1 122.5(3) . . ?
C26 C21 C22 118.5(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
O1 C24 C23 124.7(3) . . ?
O1 C24 C25 115.9(3) . . ?
C23 C24 C25 119.4(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C33 120.0(3) . . ?
C29 C28 N1 122.4(3) . . ?
C29 C28 C33 117.6(3) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(3) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
O2 C31 C30 124.9(3) . . ?
O2 C31 C32 116.7(3) . . ?
C32 C31 C30 118.4(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N2 121.1(3) . . ?
C40 C35 N2 119.7(3) . . ?
C40 C35 C36 119.2(3) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
O3 C38 C39 115.4(4) . . ?
C37 C38 O3 125.1(4) . . ?
C37 C38 C39 119.5(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N2 120.9(3) . . ?
C47 C42 N2 120.9(3) . . ?
C47 C42 C43 118.1(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
O4 C45 C44 116.6(3) . . ?
O4 C45 C46 124.4(3) . . ?
C44 C45 C46 118.9(3) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.0(3) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 107.7 . . ?
Cl1 C49 H49A 108.8 . . ?
Cl1 C49 H49B 108.8 . . ?
Cl2 C49 H49A 108.8 . . ?
Cl2 C49 H49B 108.8 . . ?
Cl2 C49 Cl1 113.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
