# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mo_xlt_20181020_bn_0m
_database_code_depnum_ccdc_archive 'CCDC 1960139'
loop_
_audit_author_name
_audit_author_address
'letian xu'
;xianjiaotong university
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 B N'
_chemical_formula_sum            'C30 H30 B N'
_chemical_formula_weight         415.36
_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'
B B 0.0013 0.0007 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.708(4)
_cell_length_b                   10.530(3)
_cell_length_c                   17.493(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.733(3)
_cell_angle_gamma                90
_cell_volume                     2340.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.588
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.640
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                1651
_reflns_number_total             2198
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.067
_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)+(0.0455P)²+3.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1332
_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:
 C5(H5), C9(H9), C2(H2), C11(H11), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_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
N1 N 0.5000 0.4988(2) 0.2500 0.0309(5) Uani 1 2 d S T P . .
C6 C 0.51477(14) 0.29041(17) 0.21058(11) 0.0293(4) Uani 1 1 d . . . . .
C1 C 0.52373(14) 0.41739(18) 0.18782(11) 0.0309(4) Uani 1 1 d . . . . .
C7 C 0.43319(14) 0.70939(17) 0.30994(11) 0.0296(4) Uani 1 1 d . . . . .
C8 C 0.47904(15) 0.80085(17) 0.35875(11) 0.0316(4) Uani 1 1 d . . . . .
C12 C 0.32354(15) 0.69251(18) 0.31221(11) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.53269(15) 0.19366(19) 0.15872(12) 0.0351(5) Uani 1 1 d . . . . .
H5 H 0.5274 0.1092 0.1737 0.042 Uiso 1 1 calc R . . . .
C9 C 0.41599(16) 0.87009(18) 0.40754(11) 0.0348(5) Uani 1 1 d . . . . .
H9 H 0.4476 0.9284 0.4405 0.042 Uiso 1 1 calc R . . . .
C2 C 0.54727(16) 0.44786(19) 0.11310(12) 0.0365(5) Uani 1 1 d . . . . .
H2 H 0.5512 0.5321 0.0974 0.044 Uiso 1 1 calc R . . . .
C10 C 0.30831(17) 0.85593(19) 0.40904(12) 0.0381(5) Uani 1 1 d . . . . .
C11 C 0.26361(16) 0.7665(2) 0.36061(12) 0.0381(5) Uani 1 1 d . . . . .
H11 H 0.1910 0.7557 0.3605 0.046 Uiso 1 1 calc R . . . .
C4 C 0.55836(17) 0.2241(2) 0.08495(12) 0.0410(5) Uani 1 1 d . . . . .
H4 H 0.5715 0.1598 0.0499 0.049 Uiso 1 1 calc R . . . .
C3 C 0.56476(17) 0.3499(2) 0.06249(12) 0.0405(5) Uani 1 1 d . . . . .
H3 H 0.5812 0.3688 0.0121 0.049 Uiso 1 1 calc R . . . .
C13 C 0.59581(16) 0.8228(2) 0.36173(13) 0.0416(5) Uani 1 1 d . . . . .
H13A H 0.6308 0.7457 0.3767 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.6117 0.8883 0.3983 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.6195 0.8484 0.3122 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.26725(16) 0.5960(2) 0.26328(14) 0.0448(6) Uani 1 1 d . . . . .
H15A H 0.2904 0.6034 0.2115 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.1928 0.6107 0.2652 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.2826 0.5123 0.2820 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.5000 0.6351(3) 0.2500 0.0290(6) Uani 1 2 d S T P . .
C14 C 0.2419(2) 0.9345(2) 0.46079(14) 0.0539(6) Uani 1 1 d . . . . .
H14A H 0.2753 0.9401 0.5102 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.1740 0.8958 0.4656 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.2340 1.0182 0.4397 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
N1 C1 1.420(2) 2_655 ?
N1 C1 1.420(2) . ?
N1 B1 1.435(4) . ?
C6 C6 1.434(4) 2_655 ?
C6 C1 1.400(3) . ?
C6 C5 1.385(3) . ?
C1 C2 1.382(3) . ?
C7 C8 1.408(3) . ?
C7 C12 1.406(3) . ?
C7 B1 1.567(2) . ?
C8 C9 1.385(3) . ?
C8 C13 1.502(3) . ?
C12 C11 1.386(3) . ?
C12 C15 1.504(3) . ?
C5 C4 1.373(3) . ?
C9 C10 1.377(3) . ?
C2 C3 1.379(3) . ?
C10 C11 1.384(3) . ?
C10 C14 1.495(3) . ?
C4 C3 1.385(3) . ?
B1 C7 1.567(2) 2_655 ?

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 N1 C1 105.8(2) 2_655 . ?
C1 N1 B1 127.12(11) . . ?
C1 N1 B1 127.12(11) 2_655 . ?
C1 C6 C6 107.26(11) . 2_655 ?
C5 C6 C6 132.63(12) . 2_655 ?
C5 C6 C1 120.10(18) . . ?
C6 C1 N1 109.86(17) . . ?
C2 C1 N1 129.40(18) . . ?
C2 C1 C6 120.66(18) . . ?
C8 C7 B1 121.58(16) . . ?
C12 C7 C8 118.16(17) . . ?
C12 C7 B1 120.09(16) . . ?
C7 C8 C13 121.81(17) . . ?
C9 C8 C7 119.69(18) . . ?
C9 C8 C13 118.46(18) . . ?
C7 C12 C15 122.27(18) . . ?
C11 C12 C7 119.92(19) . . ?
C11 C12 C15 117.82(18) . . ?
C4 C5 C6 119.15(19) . . ?
C10 C9 C8 122.51(19) . . ?
C3 C2 C1 118.17(19) . . ?
C9 C10 C11 117.53(19) . . ?
C9 C10 C14 121.3(2) . . ?
C11 C10 C14 121.1(2) . . ?
C10 C11 C12 122.16(19) . . ?
C5 C4 C3 120.37(19) . . ?
C2 C3 C4 121.5(2) . . ?
N1 B1 C7 119.96(12) . 2_655 ?
N1 B1 C7 119.96(12) . . ?
C7 B1 C7 120.1(2) . 2_655 ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1960142'
loop_
_audit_author_name
_audit_author_address
'letian xu'
;xianjiaotong university
China
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H13 N S'
_chemical_formula_sum            'C18 H13 N S'
_chemical_formula_weight         275.35
_chemical_absolute_configuration ?
_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'
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                   5.737(2)
_cell_length_b                   8.119(3)
_cell_length_c                   29.889(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1392.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.741
_cell_measurement_theta_min      2.599
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            12872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.948
_diffrn_reflns_theta_min         1.363
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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         0.675
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2418
_reflns_number_total             2677
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 927 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.125
_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)+(0.0282P)²+0.6576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0882
_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:
 C004(H004), C007(H007), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.02211(14) 0.41547(12) 0.62851(3) 0.0384(2) Uani 1 1 d . . . . .
N1 N 0.2530(5) 0.3244(3) 0.60432(8) 0.0332(6) Uani 1 1 d . . . . .
C003 C 0.4014(5) 0.3984(4) 0.57253(9) 0.0289(7) Uani 1 1 d . . . . .
C004 C 0.3514(5) 0.4488(4) 0.69717(10) 0.0295(7) Uani 1 1 d . . . . .
H004 H 0.4546 0.3853 0.6805 0.035 Uiso 1 1 calc R . . . .
C005 C 0.1352(5) 0.4913(4) 0.67966(10) 0.0264(7) Uani 1 1 d . . . . .
C006 C 0.5808(5) 0.2879(4) 0.56231(9) 0.0304(7) Uani 1 1 d . . . . .
C007 C -0.0142(6) 0.5924(4) 0.70425(10) 0.0353(7) Uani 1 1 d . . . . .
H007 H -0.1567 0.6244 0.6922 0.042 Uiso 1 1 calc R . . . .
C008 C 0.5434(6) 0.1402(4) 0.58887(10) 0.0328(7) Uani 1 1 d . . . . .
C009 C 0.7488(6) 0.3323(5) 0.53084(10) 0.0371(8) Uani 1 1 d . . . . .
H009 H 0.8697 0.2608 0.5236 0.045 Uiso 1 1 calc R . . . .
C00A C 0.0500(6) 0.6450(4) 0.74643(12) 0.0414(9) Uani 1 1 d . . . . .
H00A H -0.0503 0.7117 0.7628 0.050 Uiso 1 1 calc R . . . .
C00B C 0.3392(6) 0.1659(4) 0.61370(9) 0.0327(7) Uani 1 1 d . . . . .
C00C C 0.4118(6) 0.5016(4) 0.73970(11) 0.0349(8) Uani 1 1 d . . . . .
H00C H 0.5548 0.4711 0.7518 0.042 Uiso 1 1 calc R . . . .
C00D C 0.2618(6) 0.5992(5) 0.76436(10) 0.0385(8) Uani 1 1 d . . . . .
H00D H 0.3035 0.6339 0.7929 0.046 Uiso 1 1 calc R . . . .
C00E C 0.3837(7) 0.5527(4) 0.55276(10) 0.0390(8) Uani 1 1 d . . . . .
H00E H 0.2643 0.6252 0.5601 0.047 Uiso 1 1 calc R . . . .
C00F C 0.5525(7) 0.5934(5) 0.52157(11) 0.0456(9) Uani 1 1 d . . . . .
H00F H 0.5460 0.6956 0.5076 0.055 Uiso 1 1 calc R . . . .
C00G C 0.2502(7) 0.0466(4) 0.64257(11) 0.0458(9) Uani 1 1 d . . . . .
H00G H 0.1149 0.0643 0.6590 0.055 Uiso 1 1 calc R . . . .
C00H C 0.6622(7) -0.0087(5) 0.59264(11) 0.0434(9) Uani 1 1 d . . . . .
H00H H 0.7973 -0.0278 0.5762 0.052 Uiso 1 1 calc R . . . .
C00I C 0.7311(7) 0.4854(5) 0.51067(11) 0.0444(9) Uani 1 1 d . . . . .
H00I H 0.8410 0.5164 0.4894 0.053 Uiso 1 1 calc R . . . .
C00J C 0.3733(8) -0.0994(5) 0.64550(12) 0.0559(11) Uani 1 1 d . . . . .
H00J H 0.3186 -0.1817 0.6644 0.067 Uiso 1 1 calc R . . . .
C00K C 0.5754(8) -0.1275(5) 0.62124(12) 0.0552(11) Uani 1 1 d . . . . .
H00K H 0.6533 -0.2273 0.6242 0.066 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
S001 N1 1.680(3) . ?
S001 C005 1.771(3) . ?
N1 C003 1.410(4) . ?
N1 C00B 1.407(4) . ?
C003 C006 1.399(4) . ?
C003 C00E 1.389(5) . ?
C004 C005 1.390(4) . ?
C004 C00C 1.386(4) . ?
C005 C007 1.396(4) . ?
C006 C008 1.454(5) . ?
C006 C009 1.394(5) . ?
C007 C00A 1.381(5) . ?
C008 C00B 1.402(5) . ?
C008 C00H 1.393(5) . ?
C009 C00I 1.385(5) . ?
C00A C00D 1.379(5) . ?
C00B C00G 1.394(5) . ?
C00C C00D 1.383(5) . ?
C00E C00F 1.384(5) . ?
C00F C00I 1.387(5) . ?
C00G C00J 1.383(6) . ?
C00H C00K 1.382(5) . ?
C00J C00K 1.386(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S001 C005 103.63(14) . . ?
C003 N1 S001 125.3(2) . . ?
C00B N1 S001 126.4(2) . . ?
C00B N1 C003 108.2(3) . . ?
C006 C003 N1 108.6(3) . . ?
C00E C003 N1 128.8(3) . . ?
C00E C003 C006 122.6(3) . . ?
C00C C004 C005 119.5(3) . . ?
C004 C005 S001 124.4(2) . . ?
C004 C005 C007 119.7(3) . . ?
C007 C005 S001 115.7(2) . . ?
C003 C006 C008 107.5(3) . . ?
C009 C006 C003 119.4(3) . . ?
C009 C006 C008 133.1(3) . . ?
C00A C007 C005 119.9(3) . . ?
C00B C008 C006 106.8(3) . . ?
C00H C008 C006 133.5(3) . . ?
C00H C008 C00B 119.7(3) . . ?
C00I C009 C006 118.3(3) . . ?
C00D C00A C007 120.4(3) . . ?
C008 C00B N1 108.9(3) . . ?
C00G C00B N1 129.1(3) . . ?
C00G C00B C008 122.0(3) . . ?
C00D C00C C004 120.7(3) . . ?
C00A C00D C00C 119.7(3) . . ?
C00F C00E C003 116.8(3) . . ?
C00E C00F C00I 121.6(3) . . ?
C00J C00G C00B 116.6(4) . . ?
C00K C00H C008 118.7(3) . . ?
C009 C00I C00F 121.3(3) . . ?
C00G C00J C00K 122.3(4) . . ?
C00H C00K C00J 120.7(4) . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1960141'
loop_
_audit_author_name
_audit_author_address
'letian xu'
;xianjiaotong university
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 N O2 S'
_chemical_formula_sum            'C18 H13 N O2 S'
_chemical_formula_weight         307.35
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.383(5)
_cell_length_b                   10.788(2)
_cell_length_c                   14.435(3)
_cell_angle_alpha                90
_cell_angle_beta                 124.535(2)
_cell_angle_gamma                90
_cell_volume                     2871.4(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.616
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.709
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                2495
_reflns_number_total             3021
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.039
_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)+(0.0391P)²+2.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.63570(2) 0.29594(4) 0.67685(3) 0.02702(12) Uani 1 1 d . . . . .
O002 O 0.57396(6) 0.22632(11) 0.65255(10) 0.0340(3) Uani 1 1 d . . . . .
O003 O 0.68369(6) 0.34936(12) 0.78578(9) 0.0357(3) Uani 1 1 d . . . . .
N004 N 0.68547(7) 0.19976(12) 0.65627(11) 0.0267(3) Uani 1 1 d . . . . .
C005 C 0.70806(8) 0.07936(14) 0.54766(13) 0.0264(3) Uani 1 1 d . . . . .
C006 C 0.65515(8) 0.11009(14) 0.56709(13) 0.0262(3) Uani 1 1 d . . . . .
C007 C 0.60715(8) 0.41158(14) 0.57337(13) 0.0257(3) Uani 1 1 d . . . . .
C008 C 0.77135(8) 0.15639(14) 0.62074(13) 0.0270(3) Uani 1 1 d . . . . .
C009 C 0.54251(8) 0.39559(16) 0.46805(13) 0.0276(3) Uani 1 1 d . . . . .
C00A C 0.75640(8) 0.23148(14) 0.68444(13) 0.0262(3) Uani 1 1 d . . . . .
C00B C 0.80646(9) 0.31700(15) 0.76230(14) 0.0312(4) Uani 1 1 d . . . . .
C00C C 0.69336(10) -0.01151(16) 0.46834(14) 0.0333(4) Uani 1 1 d . . . . .
C00D C 0.65059(9) 0.51602(15) 0.59900(14) 0.0309(4) Uani 1 1 d . . . . .
C00E C 0.87201(9) 0.32624(17) 0.77290(15) 0.0359(4) Uani 1 1 d . . . . .
C00F C 0.83803(9) 0.16662(17) 0.63427(15) 0.0332(4) Uani 1 1 d . . . . .
C00G C 0.56443(10) 0.59081(16) 0.41108(15) 0.0339(4) Uani 1 1 d . . . . .
C00H C 0.62868(10) 0.60611(16) 0.51640(15) 0.0348(4) Uani 1 1 d . . . . .
C00I C 0.58669(9) 0.05493(16) 0.50616(15) 0.0325(4) Uani 1 1 d . . . . .
C00J C 0.88765(9) 0.25256(18) 0.71004(15) 0.0368(4) Uani 1 1 d . . . . .
C00K C 0.52131(9) 0.48696(16) 0.38700(14) 0.0306(4) Uani 1 1 d . . . . .
C00L C 0.62559(10) -0.06661(17) 0.40777(15) 0.0378(4) Uani 1 1 d . . . . .
C00M C 0.57291(10) -0.03288(17) 0.42606(15) 0.0376(4) Uani 1 1 d . . . . .
H009 H 0.5143(9) 0.3240(17) 0.4531(14) 0.030(5) Uiso 1 1 d . . . . .
H00B H 0.7973(10) 0.3665(18) 0.8053(15) 0.036(5) Uiso 1 1 d . . . . .
H00J H 0.9335(10) 0.2602(18) 0.7189(15) 0.040(5) Uiso 1 1 d . . . . .
H00F H 0.8470(9) 0.1154(17) 0.5912(15) 0.035(5) Uiso 1 1 d . . . . .
H00M H 0.5260(10) -0.0723(18) 0.3831(15) 0.040(5) Uiso 1 1 d . . . . .
H00L H 0.6151(10) -0.1274(19) 0.3542(16) 0.043(5) Uiso 1 1 d . . . . .
H00D H 0.6934(10) 0.5250(17) 0.6730(16) 0.037(5) Uiso 1 1 d . . . . .
H00H H 0.6585(10) 0.6774(18) 0.5334(15) 0.036(5) Uiso 1 1 d . . . . .
H00K H 0.4761(9) 0.4770(16) 0.3147(15) 0.030(4) Uiso 1 1 d . . . . .
H00C H 0.7308(10) -0.0335(18) 0.4565(16) 0.044(5) Uiso 1 1 d . . . . .
H00I H 0.5508(10) 0.0750(18) 0.5164(16) 0.040(5) Uiso 1 1 d . . . . .
H00G H 0.5515(10) 0.6534(19) 0.3566(16) 0.042(5) Uiso 1 1 d . . . . .
H00E H 0.9074(10) 0.3854(19) 0.8254(16) 0.043(5) 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
S001 O002 1.4307(12) . ?
S001 O003 1.4295(12) . ?
S001 N004 1.6676(14) . ?
S001 C007 1.7645(16) . ?
N004 C006 1.436(2) . ?
N004 C00A 1.4392(19) . ?
C005 C006 1.403(2) . ?
C005 C008 1.455(2) . ?
C005 C00C 1.398(2) . ?
C006 C00I 1.396(2) . ?
C007 C009 1.393(2) . ?
C007 C00D 1.394(2) . ?
C008 C00A 1.401(2) . ?
C008 C00F 1.396(2) . ?
C009 C00K 1.391(2) . ?
C009 H009 0.943(18) . ?
C00A C00B 1.394(2) . ?
C00B C00E 1.390(2) . ?
C00B H00B 0.925(19) . ?
C00C C00L 1.384(3) . ?
C00C H00C 0.97(2) . ?
C00D C00H 1.394(2) . ?
C00D H00D 0.953(18) . ?
C00E C00J 1.392(3) . ?
C00E H00E 0.96(2) . ?
C00F C00J 1.383(3) . ?
C00F H00F 0.934(19) . ?
C00G C00H 1.388(2) . ?
C00G C00K 1.388(2) . ?
C00G H00G 0.95(2) . ?
C00H H00H 0.955(19) . ?
C00I C00M 1.388(3) . ?
C00I H00I 0.92(2) . ?
C00J H00J 0.964(19) . ?
C00K H00K 0.962(17) . ?
C00L C00M 1.395(3) . ?
C00L H00L 0.94(2) . ?
C00M H00M 0.965(19) . ?

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
O002 S001 N004 106.24(7) . . ?
O002 S001 C007 109.12(7) . . ?
O003 S001 O002 120.02(7) . . ?
O003 S001 N004 106.59(7) . . ?
O003 S001 C007 109.38(8) . . ?
N004 S001 C007 104.30(7) . . ?
C006 N004 S001 123.70(11) . . ?
C006 N004 C00A 107.35(12) . . ?
C00A N004 S001 122.90(11) . . ?
C006 C005 C008 107.79(14) . . ?
C00C C005 C006 119.76(15) . . ?
C00C C005 C008 132.45(15) . . ?
C005 C006 N004 108.36(13) . . ?
C00I C006 N004 130.09(15) . . ?
C00I C006 C005 121.54(15) . . ?
C009 C007 S001 119.35(12) . . ?
C009 C007 C00D 121.75(15) . . ?
C00D C007 S001 118.90(12) . . ?
C00A C008 C005 108.03(14) . . ?
C00F C008 C005 132.17(16) . . ?
C00F C008 C00A 119.79(15) . . ?
C007 C009 H009 119.9(11) . . ?
C00K C009 C007 118.57(16) . . ?
C00K C009 H009 121.5(11) . . ?
C008 C00A N004 108.23(13) . . ?
C00B C00A N004 129.72(15) . . ?
C00B C00A C008 122.02(15) . . ?
C00A C00B H00B 122.7(11) . . ?
C00E C00B C00A 116.89(17) . . ?
C00E C00B H00B 120.4(12) . . ?
C005 C00C H00C 119.2(12) . . ?
C00L C00C C005 118.91(16) . . ?
C00L C00C H00C 121.9(12) . . ?
C007 C00D C00H 118.82(16) . . ?
C007 C00D H00D 119.1(11) . . ?
C00H C00D H00D 122.0(11) . . ?
C00B C00E C00J 121.81(17) . . ?
C00B C00E H00E 118.6(12) . . ?
C00J C00E H00E 119.5(12) . . ?
C008 C00F H00F 118.4(11) . . ?
C00J C00F C008 118.65(17) . . ?
C00J C00F H00F 123.0(11) . . ?
C00H C00G H00G 117.6(12) . . ?
C00K C00G C00H 120.78(16) . . ?
C00K C00G H00G 121.6(12) . . ?
C00D C00H H00H 119.1(11) . . ?
C00G C00H C00D 119.83(17) . . ?
C00G C00H H00H 121.1(11) . . ?
C006 C00I H00I 123.0(12) . . ?
C00M C00I C006 117.52(17) . . ?
C00M C00I H00I 119.5(12) . . ?
C00E C00J H00J 120.5(12) . . ?
C00F C00J C00E 120.83(17) . . ?
C00F C00J H00J 118.7(12) . . ?
C009 C00K H00K 118.7(10) . . ?
C00G C00K C009 120.25(16) . . ?
C00G C00K H00K 121.0(10) . . ?
C00C C00L C00M 120.65(17) . . ?
C00C C00L H00L 119.6(12) . . ?
C00M C00L H00L 119.7(12) . . ?
C00I C00M C00L 121.57(17) . . ?
C00I C00M H00M 118.9(11) . . ?
C00L C00M H00M 119.5(11) . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1960140'
loop_
_audit_author_name
_audit_author_address
'letian xu'
;xianjiaotong university
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H18 N2'
_chemical_formula_sum            'C24 H18 N2'
_chemical_formula_weight         334.40
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.468(3)
_cell_length_b                   11.603(2)
_cell_length_c                   18.830(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.128(2)
_cell_angle_gamma                90
_cell_volume                     3509.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.547
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.705
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_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                5335
_reflns_number_total             7377
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.011
_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)+(0.0361P)²+1.3135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
N001 N 0.71840(8) 0.14932(11) 0.82659(7) 0.0312(3) Uani 1 1 d . . . . .
N002 N 0.32810(8) 0.40758(11) 0.82529(7) 0.0315(3) Uani 1 1 d . . . . .
N003 N 0.64934(8) 0.21506(11) 0.78297(7) 0.0338(3) Uani 1 1 d . . . . .
N004 N 0.36032(8) 0.47422(11) 0.78259(7) 0.0327(3) Uani 1 1 d . . . . .
C005 C 0.33687(9) 0.44285(13) 0.70393(8) 0.0276(3) Uani 1 1 d . . . . .
C006 C 0.71300(10) 0.03589(13) 0.84840(8) 0.0290(3) Uani 1 1 d . . . . .
C007 C 0.80101(10) 0.17619(13) 0.84028(8) 0.0298(3) Uani 1 1 d . . . . .
C008 C 0.85058(10) 0.08022(13) 0.87670(8) 0.0292(3) Uani 1 1 d . . . . .
C009 C 0.61238(10) 0.19049(13) 0.70269(9) 0.0292(3) Uani 1 1 d . . . . .
C00A C 0.39648(9) 0.58071(13) 0.81682(9) 0.0290(3) Uani 1 1 d . . . . .
C00B C 0.79469(9) -0.00975(13) 0.88108(8) 0.0282(3) Uani 1 1 d . . . . .
C00C C 0.38477(10) 0.47839(14) 0.66338(9) 0.0315(4) Uani 1 1 d . . . . .
C00D C 0.25931(10) 0.43709(13) 0.84157(9) 0.0303(3) Uani 1 1 d . . . . .
C00E C 0.64095(9) 0.32074(13) 0.81866(9) 0.0294(3) Uani 1 1 d . . . . .
C00F C 0.65114(11) 0.11505(14) 0.66943(10) 0.0331(4) Uani 1 1 d . . . . .
C00G C 0.35867(10) 0.30044(13) 0.85592(8) 0.0305(3) Uani 1 1 d . . . . .
C00H C 0.24599(10) 0.34828(14) 0.88627(9) 0.0328(4) Uani 1 1 d . . . . .
C00I C 0.26870(10) 0.37088(14) 0.66776(9) 0.0324(4) Uani 1 1 d . . . . .
C00J C 0.53427(10) 0.23577(14) 0.65750(9) 0.0334(4) Uani 1 1 d . . . . .
C00K C 0.80561(11) -0.12370(14) 0.90690(9) 0.0336(4) Uani 1 1 d . . . . .
C00L C 0.62803(10) 0.42547(14) 0.77997(10) 0.0341(4) Uani 1 1 d . . . . .
C00M C 0.73651(11) -0.18867(15) 0.89929(10) 0.0377(4) Uani 1 1 d . . . . .
C00N C 0.39020(10) 0.67955(14) 0.77272(10) 0.0339(4) Uani 1 1 d . . . . .
C00O C 0.30806(10) 0.25940(14) 0.89411(9) 0.0330(4) Uani 1 1 d . . . . .
C00P C 0.64297(11) -0.02876(15) 0.84062(9) 0.0344(4) Uani 1 1 d . . . . .
C00Q C 0.93666(10) 0.08594(15) 0.89739(9) 0.0352(4) Uani 1 1 d . . . . .
C00R C 0.43659(11) 0.58780(15) 0.89716(9) 0.0358(4) Uani 1 1 d . . . . .
C00S C 0.83407(11) 0.27542(15) 0.82181(10) 0.0363(4) Uani 1 1 d . . . . .
C00T C 0.36197(10) 0.44530(15) 0.58699(9) 0.0366(4) Uani 1 1 d . . . . .
C00U C 0.24838(11) 0.33685(15) 0.59182(10) 0.0371(4) Uani 1 1 d . . . . .
C00V C 0.49703(11) 0.20747(15) 0.57959(10) 0.0390(4) Uani 1 1 d . . . . .
C00W C 0.61262(11) 0.08661(14) 0.59171(10) 0.0380(4) Uani 1 1 d . . . . .
C00X C 0.63228(11) 0.52437(15) 0.89397(11) 0.0404(4) Uani 1 1 d . . . . .
C00Y C 0.65626(11) -0.14192(15) 0.86650(10) 0.0382(4) Uani 1 1 d . . . . .
C00Z C 0.97030(11) 0.18452(16) 0.88006(10) 0.0395(4) Uani 1 1 d . . . . .
C010 C 0.62276(11) 0.52644(15) 0.81752(10) 0.0386(4) Uani 1 1 d . . . . .
C011 C 0.91950(12) 0.27779(16) 0.84215(10) 0.0403(4) Uani 1 1 d . . . . .
C012 C 0.53606(12) 0.13310(15) 0.54656(10) 0.0403(4) Uani 1 1 d . . . . .
C013 C 0.42529(11) 0.78275(15) 0.80873(11) 0.0391(4) Uani 1 1 d . . . . .
C014 C 0.20964(11) 0.53529(15) 0.81994(10) 0.0380(4) Uani 1 1 d . . . . .
C015 C 0.17979(11) 0.35905(17) 0.91029(10) 0.0399(4) Uani 1 1 d . . . . .
C016 C 0.46520(11) 0.78895(16) 0.88825(11) 0.0406(4) Uani 1 1 d . . . . .
C017 C 0.42452(11) 0.23823(16) 0.85214(10) 0.0389(4) Uani 1 1 d . . . . .
C018 C 0.47039(11) 0.69156(16) 0.93205(10) 0.0411(4) Uani 1 1 d . . . . .
C019 C 0.64816(12) 0.31768(15) 0.89507(10) 0.0404(4) Uani 1 1 d . . . . .
C01A C 0.29411(11) 0.37427(16) 0.55083(10) 0.0389(4) Uani 1 1 d . . . . .
C01B C 0.32523(11) 0.15043(15) 0.92886(10) 0.0396(4) Uani 1 1 d . . . . .
C01C C 0.13019(11) 0.45727(17) 0.88960(11) 0.0437(4) Uani 1 1 d . . . . .
C01D C 0.14514(12) 0.54358(17) 0.84480(11) 0.0437(4) Uani 1 1 d . . . . .
C01E C 0.44000(12) 0.13016(16) 0.88745(11) 0.0444(4) Uani 1 1 d . . . . .
C01F C 0.39094(12) 0.08711(16) 0.92455(11) 0.0450(4) Uani 1 1 d . . . . .
C01G C 0.64554(13) 0.41985(17) 0.93273(11) 0.0475(5) Uani 1 1 d . . . . .
H01E H 0.4868(10) 0.0829(13) 0.8881(8) 0.025(4) Uiso 1 1 d . . . . .
H017 H 0.4602(11) 0.2760(15) 0.8313(10) 0.038(5) Uiso 1 1 d . . . . .
H00N H 0.3616(11) 0.6770(15) 0.7178(11) 0.048(5) Uiso 1 1 d . . . . .
H00Q H 0.9723(10) 0.0200(15) 0.9243(10) 0.037(5) Uiso 1 1 d . . . . .
H00M H 0.7424(11) -0.2699(17) 0.9162(10) 0.047(5) Uiso 1 1 d . . . . .
H00J H 0.5072(10) 0.2864(14) 0.6798(9) 0.035(5) Uiso 1 1 d . . . . .
H00F H 0.7050(11) 0.0840(14) 0.6992(10) 0.037(5) Uiso 1 1 d . . . . .
H00K H 0.8599(11) -0.1542(15) 0.9295(10) 0.038(5) Uiso 1 1 d . . . . .
H00R H 0.4398(10) 0.5189(14) 0.9272(9) 0.032(4) Uiso 1 1 d . . . . .
H00I H 0.2347(10) 0.3459(14) 0.6952(9) 0.038(5) Uiso 1 1 d . . . . .
H00T H 0.3959(11) 0.4720(15) 0.5585(10) 0.042(5) Uiso 1 1 d . . . . .
H00Z H 1.0303(12) 0.1903(15) 0.8928(10) 0.045(5) Uiso 1 1 d . . . . .
H00S H 0.7989(11) 0.3401(15) 0.7951(10) 0.040(5) Uiso 1 1 d . . . . .
H00U H 0.1999(12) 0.2873(16) 0.5666(10) 0.047(5) Uiso 1 1 d . . . . .
H00X H 0.6292(11) 0.5948(16) 0.9192(10) 0.045(5) Uiso 1 1 d . . . . .
H019 H 0.6554(11) 0.2419(16) 0.9218(10) 0.046(5) Uiso 1 1 d . . . . .
H01A H 0.2787(11) 0.3460(15) 0.4970(10) 0.045(5) Uiso 1 1 d . . . . .
H016 H 0.4904(11) 0.8625(16) 0.9146(10) 0.047(5) Uiso 1 1 d . . . . .
H00L H 0.6245(11) 0.4273(15) 0.7272(11) 0.048(5) Uiso 1 1 d . . . . .
H00W H 0.6417(10) 0.0329(15) 0.5684(10) 0.040(5) Uiso 1 1 d . . . . .
H00C H 0.4334(11) 0.5267(15) 0.6886(10) 0.041(5) Uiso 1 1 d . . . . .
H011 H 0.9442(11) 0.3467(16) 0.8294(10) 0.041(5) Uiso 1 1 d . . . . .
H014 H 0.2204(11) 0.5934(16) 0.7879(10) 0.045(5) Uiso 1 1 d . . . . .
H00V H 0.4429(12) 0.2396(16) 0.5494(11) 0.051(5) Uiso 1 1 d . . . . .
H00Y H 0.6057(12) -0.1889(16) 0.8607(10) 0.050(5) Uiso 1 1 d . . . . .
H00P H 0.5876(11) 0.0055(15) 0.8165(10) 0.041(5) Uiso 1 1 d . . . . .
H015 H 0.1697(11) 0.2971(16) 0.9421(10) 0.047(5) Uiso 1 1 d . . . . .
H01B H 0.2880(12) 0.1187(16) 0.9561(10) 0.051(5) Uiso 1 1 d . . . . .
H013 H 0.4194(11) 0.8492(17) 0.7778(11) 0.051(5) Uiso 1 1 d . . . . .
H012 H 0.5100(10) 0.1119(14) 0.4915(10) 0.037(4) Uiso 1 1 d . . . . .
H01F H 0.4023(12) 0.0087(18) 0.9478(11) 0.055(6) Uiso 1 1 d . . . . .
H01C H 0.0833(11) 0.4737(16) 0.9074(10) 0.048(5) Uiso 1 1 d . . . . .
H01D H 0.1092(12) 0.6129(18) 0.8299(11) 0.056(6) Uiso 1 1 d . . . . .
H010 H 0.6132(11) 0.5966(16) 0.7904(10) 0.048(5) Uiso 1 1 d . . . . .
H01G H 0.6514(12) 0.4171(17) 0.9871(12) 0.059(6) Uiso 1 1 d . . . . .
H018 H 0.4969(13) 0.6956(17) 0.9896(13) 0.063(6) 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
N001 N003 1.3905(17) . ?
N001 C006 1.393(2) . ?
N001 C007 1.398(2) . ?
N002 N004 1.3844(17) . ?
N002 C00D 1.394(2) . ?
N002 C00G 1.386(2) . ?
N003 C009 1.4200(19) . ?
N003 C00E 1.4331(19) . ?
N004 C005 1.4203(19) . ?
N004 C00A 1.422(2) . ?
C005 C00C 1.398(2) . ?
C005 C00I 1.394(2) . ?
C006 C00B 1.416(2) . ?
C006 C00P 1.393(2) . ?
C007 C008 1.412(2) . ?
C007 C00S 1.392(2) . ?
C008 C00B 1.454(2) . ?
C008 C00Q 1.399(2) . ?
C009 C00F 1.396(2) . ?
C009 C00J 1.396(2) . ?
C00A C00N 1.395(2) . ?
C00A C00R 1.398(2) . ?
C00B C00K 1.396(2) . ?
C00C C00T 1.387(2) . ?
C00C H00C 0.972(18) . ?
C00D C00H 1.407(2) . ?
C00D C014 1.393(2) . ?
C00E C00L 1.389(2) . ?
C00E C019 1.395(2) . ?
C00F C00W 1.389(2) . ?
C00F H00F 0.957(17) . ?
C00G C00O 1.423(2) . ?
C00G C017 1.383(2) . ?
C00H C00O 1.461(2) . ?
C00H C015 1.403(2) . ?
C00I C00U 1.389(2) . ?
C00I H00I 0.972(17) . ?
C00J C00V 1.390(2) . ?
C00J H00J 0.949(17) . ?
C00K C00M 1.382(2) . ?
C00K H00K 0.942(18) . ?
C00L C010 1.390(2) . ?
C00L H00L 0.972(19) . ?
C00M C00Y 1.400(2) . ?
C00M H00M 0.988(19) . ?
C00N C013 1.394(2) . ?
C00N H00N 0.956(19) . ?
C00O C01B 1.401(2) . ?
C00P C00Y 1.388(2) . ?
C00P H00P 0.977(18) . ?
C00Q C00Z 1.382(3) . ?
C00Q H00Q 0.990(17) . ?
C00R C018 1.387(2) . ?
C00R H00R 0.968(17) . ?
C00S C011 1.388(3) . ?
C00S H00S 0.975(17) . ?
C00T C01A 1.383(2) . ?
C00T H00T 0.991(17) . ?
C00U C01A 1.381(2) . ?
C00U H00U 0.978(19) . ?
C00V C012 1.389(3) . ?
C00V H00V 0.966(19) . ?
C00W C012 1.382(3) . ?
C00W H00W 1.007(17) . ?
C00X C010 1.383(2) . ?
C00X C01G 1.387(3) . ?
C00X H00X 0.957(18) . ?
C00Y H00Y 1.007(19) . ?
C00Z C011 1.404(3) . ?
C00Z H00Z 0.981(18) . ?
C010 H010 0.941(19) . ?
C011 H011 0.981(18) . ?
C012 H012 0.986(17) . ?
C013 C016 1.383(3) . ?
C013 H013 0.947(19) . ?
C014 C01D 1.383(2) . ?
C014 H014 0.971(18) . ?
C015 C01C 1.391(3) . ?
C015 H015 0.995(19) . ?
C016 C018 1.381(3) . ?
C016 H016 0.999(19) . ?
C017 C01E 1.395(3) . ?
C017 H017 0.963(18) . ?
C018 H018 1.00(2) . ?
C019 C01G 1.391(2) . ?
C019 H019 0.996(19) . ?
C01A H01A 0.997(18) . ?
C01B C01F 1.392(3) . ?
C01B H01B 1.040(19) . ?
C01C C01D 1.399(3) . ?
C01C H01C 1.016(18) . ?
C01D H01D 0.99(2) . ?
C01E C01F 1.394(3) . ?
C01E H01E 0.981(16) . ?
C01F H01F 1.00(2) . ?
C01G H01G 0.99(2) . ?

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
N003 N001 C006 123.30(13) . . ?
N003 N001 C007 125.45(13) . . ?
C006 N001 C007 109.93(12) . . ?
N004 N002 C00D 124.93(13) . . ?
N004 N002 C00G 124.36(13) . . ?
C00G N002 C00D 110.69(13) . . ?
N001 N003 C009 116.42(12) . . ?
N001 N003 C00E 114.65(12) . . ?
C009 N003 C00E 125.70(12) . . ?
N002 N004 C005 116.49(12) . . ?
N002 N004 C00A 115.57(12) . . ?
C005 N004 C00A 126.18(12) . . ?
C00C C005 N004 120.30(13) . . ?
C00I C005 N004 120.28(13) . . ?
C00I C005 C00C 119.31(14) . . ?
N001 C006 C00B 107.95(14) . . ?
C00P C006 N001 129.51(14) . . ?
C00P C006 C00B 122.53(15) . . ?
N001 C007 C008 107.79(13) . . ?
C00S C007 N001 129.64(15) . . ?
C00S C007 C008 122.55(15) . . ?
C007 C008 C00B 107.24(13) . . ?
C00Q C008 C007 119.01(15) . . ?
C00Q C008 C00B 133.68(15) . . ?
C00F C009 N003 120.36(14) . . ?
C00J C009 N003 120.00(14) . . ?
C00J C009 C00F 119.51(15) . . ?
C00N C00A N004 121.85(14) . . ?
C00N C00A C00R 119.00(15) . . ?
C00R C00A N004 119.10(14) . . ?
C006 C00B C008 106.94(13) . . ?
C00K C00B C006 118.83(15) . . ?
C00K C00B C008 134.20(15) . . ?
C005 C00C H00C 119.9(10) . . ?
C00T C00C C005 119.67(15) . . ?
C00T C00C H00C 120.4(10) . . ?
N002 C00D C00H 108.12(14) . . ?
C014 C00D N002 128.93(15) . . ?
C014 C00D C00H 122.95(15) . . ?
C00L C00E N003 121.87(14) . . ?
C00L C00E C019 119.58(15) . . ?
C019 C00E N003 118.53(14) . . ?
C009 C00F H00F 120.8(10) . . ?
C00W C00F C009 120.11(16) . . ?
C00W C00F H00F 119.1(10) . . ?
N002 C00G C00O 107.22(14) . . ?
C017 C00G N002 129.71(15) . . ?
C017 C00G C00O 123.06(15) . . ?
C00D C00H C00O 106.67(14) . . ?
C015 C00H C00D 118.60(16) . . ?
C015 C00H C00O 134.68(15) . . ?
C005 C00I H00I 120.1(10) . . ?
C00U C00I C005 119.83(15) . . ?
C00U C00I H00I 120.0(10) . . ?
C009 C00J H00J 120.0(10) . . ?
C00V C00J C009 119.62(16) . . ?
C00V C00J H00J 120.4(10) . . ?
C00B C00K H00K 119.3(11) . . ?
C00M C00K C00B 119.10(15) . . ?
C00M C00K H00K 121.6(11) . . ?
C00E C00L C010 120.01(15) . . ?
C00E C00L H00L 119.2(11) . . ?
C010 C00L H00L 120.8(11) . . ?
C00K C00M C00Y 121.12(16) . . ?
C00K C00M H00M 120.7(11) . . ?
C00Y C00M H00M 118.2(11) . . ?
C00A C00N H00N 120.2(11) . . ?
C013 C00N C00A 120.00(16) . . ?
C013 C00N H00N 119.8(11) . . ?
C00G C00O C00H 107.24(14) . . ?
C01B C00O C00G 118.46(16) . . ?
C01B C00O C00H 134.29(16) . . ?
C006 C00P H00P 119.9(10) . . ?
C00Y C00P C006 116.98(16) . . ?
C00Y C00P H00P 123.1(10) . . ?
C008 C00Q H00Q 119.8(10) . . ?
C00Z C00Q C008 118.92(16) . . ?
C00Z C00Q H00Q 121.3(10) . . ?
C00A C00R H00R 118.2(10) . . ?
C018 C00R C00A 120.18(16) . . ?
C018 C00R H00R 121.6(10) . . ?
C007 C00S H00S 121.7(10) . . ?
C011 C00S C007 117.01(16) . . ?
C011 C00S H00S 121.3(10) . . ?
C00C C00T H00T 119.0(10) . . ?
C01A C00T C00C 121.11(16) . . ?
C01A C00T H00T 119.9(10) . . ?
C00I C00U H00U 119.2(11) . . ?
C01A C00U C00I 121.08(16) . . ?
C01A C00U H00U 119.7(11) . . ?
C00J C00V H00V 118.3(11) . . ?
C012 C00V C00J 120.70(17) . . ?
C012 C00V H00V 121.0(11) . . ?
C00F C00W H00W 119.2(10) . . ?
C012 C00W C00F 120.45(16) . . ?
C012 C00W H00W 120.3(10) . . ?
C010 C00X C01G 119.33(16) . . ?
C010 C00X H00X 119.7(11) . . ?
C01G C00X H00X 121.0(11) . . ?
C00M C00Y H00Y 121.4(11) . . ?
C00P C00Y C00M 121.45(17) . . ?
C00P C00Y H00Y 117.1(11) . . ?
C00Q C00Z C011 121.03(17) . . ?
C00Q C00Z H00Z 120.7(11) . . ?
C011 C00Z H00Z 118.2(11) . . ?
C00L C010 H010 119.1(11) . . ?
C00X C010 C00L 120.66(16) . . ?
C00X C010 H010 120.2(11) . . ?
C00S C011 C00Z 121.44(17) . . ?
C00S C011 H011 118.5(10) . . ?
C00Z C011 H011 120.1(10) . . ?
C00V C012 H012 121.4(10) . . ?
C00W C012 C00V 119.58(16) . . ?
C00W C012 H012 119.0(10) . . ?
C00N C013 H013 118.6(12) . . ?
C016 C013 C00N 120.64(17) . . ?
C016 C013 H013 120.7(12) . . ?
C00D C014 H014 119.9(11) . . ?
C01D C014 C00D 117.06(17) . . ?
C01D C014 H014 123.0(11) . . ?
C00H C015 H015 119.6(10) . . ?
C01C C015 C00H 118.96(16) . . ?
C01C C015 H015 121.5(11) . . ?
C013 C016 H016 121.2(10) . . ?
C018 C016 C013 119.40(17) . . ?
C018 C016 H016 119.4(10) . . ?
C00G C017 C01E 117.00(17) . . ?
C00G C017 H017 117.9(10) . . ?
C01E C017 H017 124.6(10) . . ?
C00R C018 H018 119.0(12) . . ?
C016 C018 C00R 120.76(17) . . ?
C016 C018 H018 120.2(12) . . ?
C00E C019 H019 119.1(10) . . ?
C01G C019 C00E 119.76(16) . . ?
C01G C019 H019 121.2(10) . . ?
C00T C01A H01A 122.3(10) . . ?
C00U C01A C00T 118.95(16) . . ?
C00U C01A H01A 118.7(10) . . ?
C00O C01B H01B 119.3(10) . . ?
C01F C01B C00O 118.64(17) . . ?
C01F C01B H01B 122.1(10) . . ?
C015 C01C C01D 120.81(17) . . ?
C015 C01C H01C 123.7(10) . . ?
C01D C01C H01C 115.4(10) . . ?
C014 C01D C01C 121.63(18) . . ?
C014 C01D H01D 118.1(11) . . ?
C01C C01D H01D 120.3(11) . . ?
C017 C01E H01E 120.9(9) . . ?
C01F C01E C017 121.25(18) . . ?
C01F C01E H01E 117.9(9) . . ?
C01B C01F C01E 121.57(17) . . ?
C01B C01F H01F 118.9(11) . . ?
C01E C01F H01F 119.5(11) . . ?
C00X C01G C019 120.59(17) . . ?
C00X C01G H01G 120.1(12) . . ?
C019 C01G H01G 119.3(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
