# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2209323'
loop_
_audit_author_name
_audit_author_address
SuRiNa
;ChangChun University of science and technology
China
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 N2 S'
_chemical_formula_sum            'C27 H18 N2 S'
_chemical_formula_weight         402.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.8395(2)
_cell_length_b                   15.8248(4)
_cell_length_c                   31.9711(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3966.29(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.66
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15470
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.657
_diffrn_reflns_theta_max         63.657
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2938
_reflns_number_total             3248
_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         0.127
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.090
_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)+(0.0402P)²+1.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0846
_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
S001 S 0.22780(6) 0.33909(3) 0.52356(2) 0.03730(14) Uani 1 1 d . . . . .
N002 N 0.20279(15) 0.47808(8) 0.58517(4) 0.0248(3) Uani 1 1 d . . . . .
N003 N 0.2592(2) 0.78491(9) 0.74565(5) 0.0415(4) Uani 1 1 d . . . . .
C004 C 0.07662(18) 0.71672(9) 0.63782(5) 0.0229(3) Uani 1 1 d . . . . .
C005 C 0.02798(18) 0.80135(10) 0.65198(5) 0.0239(3) Uani 1 1 d . . . . .
C006 C 0.06217(18) 0.84405(9) 0.68767(5) 0.0221(3) Uani 1 1 d . . . . .
C007 C 0.11394(18) 0.40398(9) 0.59790(5) 0.0247(3) Uani 1 1 d . . . . .
C008 C 0.07204(18) 0.61658(10) 0.58006(5) 0.0236(3) Uani 1 1 d . . . . .
C009 C -0.00213(18) 0.93051(9) 0.69658(5) 0.0229(3) Uani 1 1 d . . . . .
C00A C 0.36836(19) 0.46826(9) 0.56806(4) 0.0237(3) Uani 1 1 d . . . . .
C00B C 0.15991(18) 0.55809(9) 0.60401(5) 0.0241(3) Uani 1 1 d . . . . .
C00C C -0.1257(2) 0.96804(10) 0.67112(5) 0.0257(3) Uani 1 1 d . . . . .
C00D C 0.02963(19) 0.69459(10) 0.59694(5) 0.0243(3) Uani 1 1 d . . . . .
C00E C 0.5015(2) 0.52322(11) 0.57777(5) 0.0292(4) Uani 1 1 d . . . . .
C00F C 0.0611(2) 0.97747(11) 0.73018(5) 0.0301(4) Uani 1 1 d . . . . .
C00G C 0.1711(2) 0.80910(10) 0.71968(5) 0.0276(4) Uani 1 1 d . . . . .
C00H C 0.2072(2) 0.57866(10) 0.64462(5) 0.0294(4) Uani 1 1 d . . . . .
C00I C 0.1663(2) 0.65667(10) 0.66133(5) 0.0280(4) Uani 1 1 d . . . . .
C00J C -0.1801(2) 1.05003(10) 0.67821(5) 0.0302(4) Uani 1 1 d . . . . .
C00K C 0.0242(2) 0.39827(11) 0.63536(5) 0.0310(4) Uani 1 1 d . . . . .
C00L C 0.4006(2) 0.40130(10) 0.54065(5) 0.0281(4) Uani 1 1 d . . . . .
C00M C 0.1175(2) 0.33304(10) 0.57171(5) 0.0288(4) Uani 1 1 d . . . . .
C00N C -0.1132(2) 1.09666(11) 0.71090(6) 0.0341(4) Uani 1 1 d . . . . .
C00O C 0.5650(2) 0.38743(12) 0.52572(5) 0.0376(4) Uani 1 1 d . . . . .
C00P C 0.0061(2) 1.05992(11) 0.73692(6) 0.0353(4) Uani 1 1 d . . . . .
C00Q C -0.0602(2) 0.32426(11) 0.64599(6) 0.0360(4) Uani 1 1 d . . . . .
C00R C 0.0327(2) 0.25934(11) 0.58284(6) 0.0369(4) Uani 1 1 d . . . . .
C00S C -0.0575(2) 0.25524(11) 0.61981(6) 0.0391(4) Uani 1 1 d . . . . .
C00T C 0.6629(2) 0.51016(13) 0.56148(5) 0.0375(4) Uani 1 1 d . . . . .
C00U C 0.6959(2) 0.44224(13) 0.53607(6) 0.0414(4) Uani 1 1 d . . . . .
H00J H -0.265(2) 1.0765(11) 0.6600(6) 0.032(5) Uiso 1 1 d . . . . .
H00D H -0.033(2) 0.7356(11) 0.5799(5) 0.027(4) Uiso 1 1 d . . . . .
H00K H 0.026(2) 0.4469(12) 0.6551(6) 0.040(5) Uiso 1 1 d . . . . .
H00H H 0.272(2) 0.5412(12) 0.6614(6) 0.038(5) Uiso 1 1 d . . . . .
H00C H -0.175(2) 0.9373(11) 0.6488(6) 0.031(5) Uiso 1 1 d . . . . .
H00P H 0.054(2) 1.0926(13) 0.7600(6) 0.045(5) Uiso 1 1 d . . . . .
H00E H 0.483(2) 0.5710(12) 0.5961(6) 0.031(4) Uiso 1 1 d . . . . .
H00N H -0.153(2) 1.1545(12) 0.7159(6) 0.036(5) Uiso 1 1 d . . . . .
H00F H 0.142(2) 0.9537(12) 0.7484(6) 0.036(5) Uiso 1 1 d . . . . .
H008 H 0.038(2) 0.6023(10) 0.5521(6) 0.028(4) Uiso 1 1 d . . . . .
H00R H 0.033(3) 0.2108(14) 0.5637(6) 0.051(6) Uiso 1 1 d . . . . .
H00Q H -0.120(3) 0.3234(12) 0.6710(6) 0.043(5) Uiso 1 1 d . . . . .
H00U H 0.812(3) 0.4327(13) 0.5254(6) 0.050(6) Uiso 1 1 d . . . . .
H00O H 0.585(3) 0.3408(13) 0.5072(7) 0.050(6) Uiso 1 1 d . . . . .
H005 H -0.044(2) 0.8317(11) 0.6316(5) 0.030(4) Uiso 1 1 d . . . . .
H00S H -0.117(3) 0.2041(14) 0.6276(6) 0.049(6) Uiso 1 1 d . . . . .
H00I H 0.202(2) 0.6684(11) 0.6895(6) 0.038(5) Uiso 1 1 d . . . . .
H00T H 0.753(3) 0.5486(14) 0.5692(6) 0.052(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
S001 C00L 1.7614(17) . ?
S001 C00M 1.7682(17) . ?
N002 C007 1.4233(19) . ?
N002 C00A 1.417(2) . ?
N002 C00B 1.4418(19) . ?
N003 C00G 1.146(2) . ?
C004 C005 1.464(2) . ?
C004 C00D 1.403(2) . ?
C004 C00I 1.400(2) . ?
C005 C006 1.353(2) . ?
C005 H005 0.988(18) . ?
C006 C009 1.486(2) . ?
C006 C00G 1.443(2) . ?
C007 C00K 1.392(2) . ?
C007 C00M 1.401(2) . ?
C008 C00B 1.385(2) . ?
C008 C00D 1.388(2) . ?
C008 H008 0.961(18) . ?
C009 C00C 1.398(2) . ?
C009 C00F 1.397(2) . ?
C00A C00E 1.393(2) . ?
C00A C00L 1.398(2) . ?
C00B C00H 1.389(2) . ?
C00C C00J 1.385(2) . ?
C00C H00C 0.947(19) . ?
C00D H00D 0.980(18) . ?
C00E C00T 1.384(2) . ?
C00E H00E 0.968(19) . ?
C00F C00P 1.391(2) . ?
C00F H00F 0.94(2) . ?
C00H C00I 1.383(2) . ?
C00H H00H 0.95(2) . ?
C00I H00I 0.96(2) . ?
C00J C00N 1.383(2) . ?
C00J H00J 0.980(18) . ?
C00K C00Q 1.388(2) . ?
C00K H00K 0.99(2) . ?
C00L C00O 1.392(2) . ?
C00M C00R 1.389(2) . ?
C00N C00P 1.380(3) . ?
C00N H00N 0.979(19) . ?
C00O C00U 1.383(3) . ?
C00O H00O 0.96(2) . ?
C00P H00P 0.98(2) . ?
C00Q C00S 1.376(3) . ?
C00Q H00Q 0.93(2) . ?
C00R C00S 1.379(3) . ?
C00R H00R 0.98(2) . ?
C00S H00S 0.97(2) . ?
C00T C00U 1.372(3) . ?
C00T H00T 0.96(2) . ?
C00U H00U 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
C00L S001 C00M 97.84(7) . . ?
C007 N002 C00B 119.34(12) . . ?
C00A N002 C007 117.92(12) . . ?
C00A N002 C00B 118.11(12) . . ?
C00D C004 C005 116.62(13) . . ?
C00I C004 C005 125.84(14) . . ?
C00I C004 C00D 117.54(14) . . ?
C004 C005 H005 113.0(10) . . ?
C006 C005 C004 131.75(14) . . ?
C006 C005 H005 115.3(10) . . ?
C005 C006 C009 123.67(14) . . ?
C005 C006 C00G 121.60(14) . . ?
C00G C006 C009 114.69(13) . . ?
C00K C007 N002 123.15(14) . . ?
C00K C007 C00M 118.19(14) . . ?
C00M C007 N002 118.66(14) . . ?
C00B C008 C00D 119.91(14) . . ?
C00B C008 H008 119.9(10) . . ?
C00D C008 H008 120.2(10) . . ?
C00C C009 C006 120.99(14) . . ?
C00F C009 C006 121.13(14) . . ?
C00F C009 C00C 117.87(14) . . ?
C00E C00A N002 122.10(14) . . ?
C00E C00A C00L 118.52(14) . . ?
C00L C00A N002 119.38(14) . . ?
C008 C00B N002 118.16(13) . . ?
C008 C00B C00H 119.54(14) . . ?
C00H C00B N002 122.28(14) . . ?
C009 C00C H00C 120.2(11) . . ?
C00J C00C C009 121.10(15) . . ?
C00J C00C H00C 118.7(11) . . ?
C004 C00D H00D 119.0(10) . . ?
C008 C00D C004 121.44(14) . . ?
C008 C00D H00D 119.5(10) . . ?
C00A C00E H00E 120.7(10) . . ?
C00T C00E C00A 120.51(16) . . ?
C00T C00E H00E 118.8(11) . . ?
C009 C00F H00F 120.2(11) . . ?
C00P C00F C009 120.54(16) . . ?
C00P C00F H00F 119.3(11) . . ?
N003 C00G C006 176.97(17) . . ?
C00B C00H H00H 121.7(11) . . ?
C00I C00H C00B 120.55(15) . . ?
C00I C00H H00H 117.7(11) . . ?
C004 C00I H00I 121.1(11) . . ?
C00H C00I C004 121.00(15) . . ?
C00H C00I H00I 117.9(11) . . ?
C00C C00J H00J 120.8(11) . . ?
C00N C00J C00C 120.46(16) . . ?
C00N C00J H00J 118.7(10) . . ?
C007 C00K H00K 119.2(11) . . ?
C00Q C00K C007 120.44(16) . . ?
C00Q C00K H00K 120.3(11) . . ?
C00A C00L S001 118.63(12) . . ?
C00O C00L S001 121.18(13) . . ?
C00O C00L C00A 120.12(16) . . ?
C007 C00M S001 119.12(12) . . ?
C00R C00M S001 120.18(13) . . ?
C00R C00M C007 120.69(15) . . ?
C00J C00N H00N 120.2(11) . . ?
C00P C00N C00J 119.21(16) . . ?
C00P C00N H00N 120.6(11) . . ?
C00L C00O H00O 119.0(13) . . ?
C00U C00O C00L 120.39(17) . . ?
C00U C00O H00O 120.5(13) . . ?
C00F C00P H00P 119.8(12) . . ?
C00N C00P C00F 120.79(16) . . ?
C00N C00P H00P 119.4(11) . . ?
C00K C00Q H00Q 117.7(12) . . ?
C00S C00Q C00K 120.89(17) . . ?
C00S C00Q H00Q 121.4(12) . . ?
C00M C00R H00R 119.7(12) . . ?
C00S C00R C00M 120.30(17) . . ?
C00S C00R H00R 120.0(12) . . ?
C00Q C00S C00R 119.48(17) . . ?
C00Q C00S H00S 120.0(12) . . ?
C00R C00S H00S 120.6(12) . . ?
C00E C00T H00T 118.7(13) . . ?
C00U C00T C00E 120.82(17) . . ?
C00U C00T H00T 120.5(13) . . ?
C00O C00U H00U 120.5(12) . . ?
C00T C00U C00O 119.52(17) . . ?
C00T C00U H00U 119.9(12) . . ?

_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_s3
_database_code_depnum_ccdc_archive 'CCDC 2209324'
loop_
_audit_author_name
_audit_author_address
SuRiNa
;ChangChun University of science and technology
China
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H18 N2 O S'
_chemical_formula_sum            'C27 H18 N2 O S'
_chemical_formula_weight         418.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   7.8600(3)
_cell_length_b                   16.4878(6)
_cell_length_c                   31.1694(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4039.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.75
_cell_measurement_theta_min      2.84
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20030
_diffrn_reflns_theta_full        63.74
_diffrn_reflns_theta_max         63.74
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3136
_reflns_number_total             3325
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00133(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+3.2195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C9(H9), C12(H12), C15(H15), C16(H16), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.24864(7) 0.30771(3) 0.031189(15) 0.03298(17) Uani 1 d . . .
N1 N 0.20471(18) 0.45553(8) 0.09025(5) 0.0223(3) Uani 1 d . . .
C2 C 0.0709(2) 0.68677(10) 0.13959(5) 0.0212(4) Uani 1 d . . .
C3 C 0.0671(2) 0.81350(10) 0.18735(5) 0.0214(4) Uani 1 d . . .
C4 C 0.2060(2) 0.55595(11) 0.14864(6) 0.0270(4) Uani 1 d . . .
H4 H 0.2693 0.5192 0.1659 0.032 Uiso 1 calc . . R
C5 C 0.1563(2) 0.53327(10) 0.10769(6) 0.0215(4) Uani 1 d . . .
C6 C 0.0574(2) 0.93932(11) 0.23261(6) 0.0287(4) Uani 1 d . . .
H6 H 0.1285 0.9130 0.2530 0.034 Uiso 1 calc . . R
C7 C 0.1314(2) 0.31360(11) 0.07917(6) 0.0265(4) Uani 1 d . . .
C8 C 0.0625(2) 0.58594(10) 0.08263(6) 0.0220(4) Uani 1 d . . .
H8 H 0.0279 0.5705 0.0546 0.026 Uiso 1 calc . . R
C9 C -0.0955(2) 0.93900(10) 0.16614(6) 0.0263(4) Uani 1 d . . .
H9 H -0.1295 0.9126 0.1405 0.032 Uiso 1 calc . . R
C10 C 0.0087(2) 0.89817(10) 0.19532(6) 0.0228(4) Uani 1 d . . .
C12 C 0.6400(3) 0.50163(13) 0.05253(6) 0.0353(5) Uani 1 d . . .
H12 H 0.7186 0.5454 0.0533 0.042 Uiso 1 calc . . R
C13 C 0.3606(2) 0.44935(10) 0.06872(5) 0.0208(4) Uani 1 d . . .
C14 C 0.1737(3) 0.78016(11) 0.22062(6) 0.0292(4) Uani 1 d . . .
C15 C 0.0192(2) 0.66161(10) 0.09871(6) 0.0224(4) Uani 1 d . . .
H15 H -0.0471 0.6972 0.0816 0.027 Uiso 1 calc . . R
C16 C 0.1642(2) 0.63148(11) 0.16452(6) 0.0268(4) Uani 1 d . . .
H16 H 0.1989 0.6462 0.1927 0.032 Uiso 1 calc . . R
C17 C 0.4048(2) 0.37850(11) 0.04638(6) 0.0252(4) Uani 1 d . . .
C18 C -0.0728(3) 0.31450(13) 0.15068(7) 0.0385(5) Uani 1 d . . .
H18 H -0.1423 0.3149 0.1756 0.046 Uiso 1 calc . . R
C19 C 0.1136(2) 0.38615(10) 0.10217(6) 0.0222(4) Uani 1 d . . .
C20 C 0.4802(2) 0.51171(11) 0.07003(6) 0.0278(4) Uani 1 d . . .
H20 H 0.4513 0.5618 0.0832 0.033 Uiso 1 calc . . R
C21 C -0.1500(2) 1.01759(11) 0.17414(6) 0.0313(4) Uani 1 d . . .
H21 H -0.2218 1.0441 0.1540 0.038 Uiso 1 calc . . R
C22 C 0.0071(2) 0.38507(12) 0.13806(6) 0.0309(4) Uani 1 d . . .
H22 H -0.0105 0.4335 0.1540 0.037 Uiso 1 calc . . R
C23 C 0.0473(3) 0.24340(12) 0.09190(7) 0.0369(5) Uani 1 d . . .
H23 H 0.0601 0.1951 0.0756 0.044 Uiso 1 calc . . R
C24 C 0.0260(2) 0.76959(10) 0.15248(5) 0.0224(4) Uani 1 d . . .
H24 H -0.0450 0.7972 0.1326 0.027 Uiso 1 calc . . R
C25 C -0.0540(3) 0.24330(13) 0.12776(8) 0.0421(5) Uani 1 d . . .
H25 H -0.1101 0.1951 0.1367 0.050 Uiso 1 calc . . R
C26 C 0.6880(3) 0.42877(14) 0.03391(6) 0.0396(5) Uani 1 d . . .
H26 H 0.8010 0.4209 0.0239 0.048 Uiso 1 calc . . R
C27 C -0.1007(3) 1.05766(11) 0.21112(7) 0.0342(5) Uani 1 d . . .
H27 H -0.1377 1.1116 0.2164 0.041 Uiso 1 calc . . R
C28 C 0.0032(3) 1.01813(12) 0.24026(6) 0.0338(5) Uani 1 d . . .
H28 H 0.0378 1.0452 0.2657 0.041 Uiso 1 calc . . R
N29 N 0.2585(3) 0.75574(11) 0.24770(6) 0.0466(5) Uani 1 d . . .
C30 C 0.5690(3) 0.36838(13) 0.03023(6) 0.0358(5) Uani 1 d . . .
H30 H 0.5987 0.3189 0.0165 0.043 Uiso 1 calc . . R
O1 O 0.1443(2) 0.34554(9) -0.00317(5) 0.0483(4) Uani 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
S1 C7 1.759(2) . ?
S1 C17 1.7585(19) . ?
S1 O1 1.4860(16) . ?
N1 C5 1.443(2) . ?
N1 C13 1.401(2) . ?
N1 C19 1.400(2) . ?
C2 C15 1.401(2) . ?
C2 C16 1.404(2) . ?
C2 C24 1.467(2) . ?
C3 C10 1.490(2) . ?
C3 C14 1.442(3) . ?
C3 C24 1.345(2) . ?
C4 C5 1.386(3) . ?
C4 C16 1.380(3) . ?
C5 C8 1.381(2) . ?
C6 C10 1.399(3) . ?
C6 C28 1.388(3) . ?
C7 C19 1.402(3) . ?
C7 C23 1.391(3) . ?
C8 C15 1.387(2) . ?
C9 C10 1.397(3) . ?
C9 C21 1.387(3) . ?
C12 C20 1.379(3) . ?
C12 C26 1.386(3) . ?
C13 C17 1.403(2) . ?
C13 C20 1.394(3) . ?
C14 N29 1.148(3) . ?
C17 C30 1.395(3) . ?
C18 C22 1.380(3) . ?
C18 C25 1.382(3) . ?
C19 C22 1.397(3) . ?
C21 C27 1.384(3) . ?
C23 C25 1.372(3) . ?
C26 C30 1.371(3) . ?
C27 C28 1.385(3) . ?

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
C17 S1 C7 95.73(8) . . ?
O1 S1 C7 107.50(9) . . ?
O1 S1 C17 107.49(8) . . ?
C13 N1 C5 118.41(14) . . ?
C19 N1 C5 119.39(14) . . ?
C19 N1 C13 121.02(14) . . ?
C15 C2 C16 117.56(16) . . ?
C15 C2 C24 117.07(15) . . ?
C16 C2 C24 125.36(16) . . ?
C14 C3 C10 114.58(15) . . ?
C24 C3 C10 124.40(16) . . ?
C24 C3 C14 121.02(16) . . ?
C16 C4 C5 120.44(17) . . ?
C4 C5 N1 120.79(15) . . ?
C8 C5 N1 119.10(15) . . ?
C8 C5 C4 120.10(16) . . ?
C28 C6 C10 120.84(18) . . ?
C19 C7 S1 122.30(14) . . ?
C23 C7 S1 116.46(15) . . ?
C23 C7 C19 121.11(18) . . ?
C5 C8 C15 119.50(16) . . ?
C21 C9 C10 120.93(18) . . ?
C6 C10 C3 120.58(16) . . ?
C9 C10 C3 121.55(16) . . ?
C9 C10 C6 117.87(16) . . ?
C20 C12 C26 121.17(19) . . ?
N1 C13 C17 120.96(15) . . ?
C20 C13 N1 121.50(16) . . ?
C20 C13 C17 117.49(17) . . ?
N29 C14 C3 178.0(2) . . ?
C8 C15 C2 121.60(16) . . ?
C4 C16 C2 120.77(17) . . ?
C13 C17 S1 120.89(14) . . ?
C30 C17 S1 117.96(14) . . ?
C30 C17 C13 120.48(18) . . ?
C22 C18 C25 121.3(2) . . ?
N1 C19 C7 120.69(16) . . ?
C22 C19 N1 121.97(16) . . ?
C22 C19 C7 117.29(17) . . ?
C12 C20 C13 120.92(18) . . ?
C27 C21 C9 120.62(19) . . ?
C18 C22 C19 120.79(19) . . ?
C25 C23 C7 120.6(2) . . ?
C3 C24 C2 131.64(16) . . ?
C23 C25 C18 118.83(19) . . ?
C30 C26 C12 118.60(19) . . ?
C21 C27 C28 119.13(18) . . ?
C27 C28 C6 120.60(18) . . ?
C26 C30 C17 120.94(19) . . ?

_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_s1
_database_code_depnum_ccdc_archive 'CCDC 2209325'
loop_
_audit_author_name
_audit_author_address
SuRiNa
;ChangChun University of science and technology
China
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 N2 O2 S'
_chemical_formula_sum            'C27 H18 N2 O2 S'
_chemical_formula_weight         434.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.0016(3)
_cell_length_b                   8.5097(4)
_cell_length_c                   17.1865(7)
_cell_angle_alpha                80.156(2)
_cell_angle_beta                 80.347(2)
_cell_angle_gamma                67.154(2)
_cell_volume                     1055.93(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8198
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.67
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16448
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.690
_diffrn_reflns_theta_max         63.690
_diffrn_reflns_theta_min         2.626
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2893
_reflns_number_total             3468
_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         0.967
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+1.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1498
_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:
 C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
;
_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
S001 S -0.11331(9) 0.80688(9) 0.90438(4) 0.0234(2) Uani 1 1 d . . . . .
O002 O -0.2206(3) 0.9229(3) 0.84380(14) 0.0347(6) Uani 1 1 d . . . . .
O003 O -0.1651(3) 0.8533(3) 0.98391(13) 0.0392(6) Uani 1 1 d . . . . .
N004 N 0.1506(3) 0.5412(3) 0.79938(14) 0.0238(6) Uani 1 1 d . . . . .
C005 C 0.2173(4) 0.6567(4) 0.82020(16) 0.0212(6) Uani 1 1 d . . . . .
C006 C -0.1125(4) 0.6036(4) 0.90159(16) 0.0214(6) Uani 1 1 d . . . . .
C007 C 0.0054(4) 0.5019(4) 0.84398(16) 0.0219(6) Uani 1 1 d . . . . .
C008 C 0.1142(4) 0.7765(4) 0.87399(16) 0.0219(6) Uani 1 1 d . . . . .
C009 C 0.1853(4) 0.8847(4) 0.89732(18) 0.0266(7) Uani 1 1 d . . . . .
H009 H 0.114236 0.963068 0.934370 0.032 Uiso 1 1 calc R . . . .
C00A C 0.2653(4) 0.4284(4) 0.74109(17) 0.0241(7) Uani 1 1 d . . . . .
C00B C -0.2465(4) 0.5556(4) 0.95090(18) 0.0272(7) Uani 1 1 d . . . . .
H00B H -0.319722 0.622903 0.991735 0.033 Uiso 1 1 calc R . . . .
C00C C 0.4045(4) 0.2776(4) 0.76421(18) 0.0294(7) Uani 1 1 d . . . . .
H00C H 0.422155 0.244510 0.818794 0.035 Uiso 1 1 calc R . . . .
C00D C 0.3913(4) 0.6550(4) 0.78913(17) 0.0255(7) Uani 1 1 d . . . . .
H00D H 0.463858 0.577743 0.751847 0.031 Uiso 1 1 calc R . . . .
C00E C 0.4953(4) 0.2209(4) 0.62720(18) 0.0270(7) Uani 1 1 d . . . . .
C00F C -0.0269(4) 0.3566(4) 0.8331(2) 0.0308(7) Uani 1 1 d . . . . .
H00F H 0.046791 0.287024 0.793164 0.037 Uiso 1 1 calc R . . . .
C00G C 0.3575(4) 0.8787(4) 0.86699(19) 0.0310(7) Uani 1 1 d . . . . .
H00G H 0.406797 0.951453 0.883248 0.037 Uiso 1 1 calc R . . . .
C00H C 0.8025(4) -0.0270(4) 0.4512(2) 0.0314(8) Uani 1 1 d . . . . .
C00I C -0.2715(4) 0.4105(4) 0.9399(2) 0.0326(7) Uani 1 1 d . . . . .
H00I H -0.361872 0.376418 0.973212 0.039 Uiso 1 1 calc R . . . .
C00J C 0.4583(4) 0.7651(4) 0.81238(19) 0.0307(7) Uani 1 1 d . . . . .
H00J H 0.576258 0.762627 0.790350 0.037 Uiso 1 1 calc R . . . .
C00K C 0.5174(4) 0.1753(4) 0.70784(18) 0.0298(7) Uani 1 1 d . . . . .
H00K H 0.612471 0.071509 0.724191 0.036 Uiso 1 1 calc R . . . .
C00L C 0.3521(4) 0.3723(4) 0.60558(19) 0.0342(8) Uani 1 1 d . . . . .
H00L H 0.332810 0.405298 0.551165 0.041 Uiso 1 1 calc R . . . .
C00M C 0.2376(4) 0.4754(4) 0.66196(19) 0.0314(7) Uani 1 1 d . . . . .
H00M H 0.140383 0.578003 0.646251 0.038 Uiso 1 1 calc R . . . .
N00N N 0.4175(5) 0.3317(4) 0.40448(19) 0.0564(9) Uani 1 1 d . . . . .
C00O C 0.9059(5) -0.1865(5) 0.4848(2) 0.0380(8) Uani 1 1 d . . . . .
H00O H 0.881235 -0.218508 0.540006 0.046 Uiso 1 1 calc R . . . .
C00P C 0.6297(4) 0.1074(4) 0.5723(2) 0.0350(8) Uani 1 1 d . . . . .
H00P H 0.723022 0.015725 0.598047 0.042 Uiso 1 1 calc R . . . .
C00Q C -0.1640(4) 0.3140(4) 0.8798(2) 0.0337(8) Uani 1 1 d . . . . .
H00Q H -0.185505 0.216790 0.870645 0.040 Uiso 1 1 calc R . . . .
C00R C 0.8430(5) 0.0158(4) 0.3700(2) 0.0401(9) Uani 1 1 d . . . . .
H00R H 0.773224 0.124752 0.344624 0.048 Uiso 1 1 calc R . . . .
C00S C 1.0835(5) -0.2578(5) 0.3618(2) 0.0428(9) Uani 1 1 d . . . . .
H00S H 1.179560 -0.337764 0.331666 0.051 Uiso 1 1 calc R . . . .
C00T C 1.0429(5) -0.2999(5) 0.4411(2) 0.0442(9) Uani 1 1 d . . . . .
H00T H 1.111424 -0.409824 0.466072 0.053 Uiso 1 1 calc R . . . .
C00U C 0.9847(5) -0.1001(5) 0.3262(2) 0.0435(9) Uani 1 1 d . . . . .
H00U H 1.013060 -0.069447 0.271229 0.052 Uiso 1 1 calc R . . . .
C00V C 0.6486(4) 0.1054(4) 0.4952(2) 0.0351(8) Uani 1 1 d . . . . .
C00W C 0.5190(5) 0.2330(4) 0.4466(2) 0.0380(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O002 1.444(2) . ?
S001 O003 1.437(2) . ?
S001 C006 1.736(3) . ?
S001 C008 1.737(3) . ?
N004 C005 1.404(4) . ?
N004 C007 1.402(4) . ?
N004 C00A 1.451(4) . ?
C005 C008 1.410(4) . ?
C005 C00D 1.401(4) . ?
C006 C007 1.402(4) . ?
C006 C00B 1.397(4) . ?
C007 C00F 1.405(4) . ?
C008 C009 1.393(4) . ?
C009 H009 0.9500 . ?
C009 C00G 1.374(4) . ?
C00A C00C 1.382(4) . ?
C00A C00M 1.380(4) . ?
C00B H00B 0.9500 . ?
C00B C00I 1.373(4) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.377(4) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.383(4) . ?
C00E C00K 1.396(4) . ?
C00E C00L 1.394(4) . ?
C00E C00P 1.464(4) . ?
C00F H00F 0.9500 . ?
C00F C00Q 1.376(5) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.385(5) . ?
C00H C00O 1.371(5) . ?
C00H C00R 1.398(5) . ?
C00H C00V 1.503(4) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.388(5) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00M 1.385(4) . ?
C00M H00M 0.9500 . ?
N00N C00W 1.161(4) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.359(5) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.311(5) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.387(5) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.367(5) . ?
C00S C00U 1.362(5) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00W 1.435(5) . ?

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 C006 108.12(13) . . ?
O002 S001 C008 107.99(13) . . ?
O003 S001 O002 116.68(14) . . ?
O003 S001 C006 110.55(14) . . ?
O003 S001 C008 110.94(13) . . ?
C006 S001 C008 101.43(14) . . ?
C005 N004 C00A 116.9(2) . . ?
C007 N004 C005 123.3(2) . . ?
C007 N004 C00A 118.0(2) . . ?
N004 C005 C008 121.7(3) . . ?
C00D C005 N004 121.0(3) . . ?
C00D C005 C008 117.3(3) . . ?
C007 C006 S001 119.7(2) . . ?
C00B C006 S001 118.0(2) . . ?
C00B C006 C007 121.8(3) . . ?
N004 C007 C00F 121.0(3) . . ?
C006 C007 N004 122.0(3) . . ?
C006 C007 C00F 117.0(3) . . ?
C005 C008 S001 119.9(2) . . ?
C009 C008 S001 118.5(2) . . ?
C009 C008 C005 121.2(3) . . ?
C008 C009 H009 119.8 . . ?
C00G C009 C008 120.3(3) . . ?
C00G C009 H009 119.8 . . ?
C00C C00A N004 120.4(3) . . ?
C00M C00A N004 119.4(3) . . ?
C00M C00A C00C 120.2(3) . . ?
C006 C00B H00B 120.3 . . ?
C00I C00B C006 119.5(3) . . ?
C00I C00B H00B 120.3 . . ?
C00A C00C H00C 120.1 . . ?
C00K C00C C00A 119.8(3) . . ?
C00K C00C H00C 120.1 . . ?
C005 C00D H00D 119.8 . . ?
C00J C00D C005 120.4(3) . . ?
C00J C00D H00D 119.8 . . ?
C00K C00E C00P 116.6(3) . . ?
C00L C00E C00K 117.7(3) . . ?
C00L C00E C00P 125.7(3) . . ?
C007 C00F H00F 119.6 . . ?
C00Q C00F C007 120.7(3) . . ?
C00Q C00F H00F 119.6 . . ?
C009 C00G H00G 120.5 . . ?
C009 C00G C00J 119.0(3) . . ?
C00J C00G H00G 120.5 . . ?
C00O C00H C00R 117.6(3) . . ?
C00O C00H C00V 124.9(3) . . ?
C00R C00H C00V 117.4(3) . . ?
C00B C00I H00I 120.2 . . ?
C00B C00I C00Q 119.6(3) . . ?
C00Q C00I H00I 120.2 . . ?
C00D C00J C00G 121.6(3) . . ?
C00D C00J H00J 119.2 . . ?
C00G C00J H00J 119.2 . . ?
C00C C00K C00E 121.4(3) . . ?
C00C C00K H00K 119.3 . . ?
C00E C00K H00K 119.3 . . ?
C00E C00L H00L 119.4 . . ?
C00M C00L C00E 121.2(3) . . ?
C00M C00L H00L 119.4 . . ?
C00A C00M C00L 119.7(3) . . ?
C00A C00M H00M 120.2 . . ?
C00L C00M H00M 120.2 . . ?
C00H C00O H00O 119.2 . . ?
C00T C00O C00H 121.6(3) . . ?
C00T C00O H00O 119.2 . . ?
C00E C00P H00P 113.2 . . ?
C00V C00P C00E 133.6(3) . . ?
C00V C00P H00P 113.2 . . ?
C00F C00Q C00I 121.2(3) . . ?
C00F C00Q H00Q 119.4 . . ?
C00I C00Q H00Q 119.4 . . ?
C00H C00R H00R 119.9 . . ?
C00U C00R C00H 120.2(3) . . ?
C00U C00R H00R 119.9 . . ?
C00T C00S H00S 120.3 . . ?
C00U C00S H00S 120.3 . . ?
C00U C00S C00T 119.4(3) . . ?
C00O C00T C00S 120.9(3) . . ?
C00O C00T H00T 119.6 . . ?
C00S C00T H00T 119.6 . . ?
C00R C00U H00U 119.9 . . ?
C00S C00U C00R 120.3(3) . . ?
C00S C00U H00U 119.9 . . ?
C00P C00V C00H 123.8(3) . . ?
C00P C00V C00W 121.0(3) . . ?
C00W C00V C00H 115.2(3) . . ?
N00N C00W C00V 177.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
