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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20190514_CFZ_01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1997496'
loop_
_audit_author_name
_audit_author_address
'Fenzhen Chang'
;Sichuan University
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 Br N O S'
_chemical_formula_weight         512.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6630(14)
_cell_length_b                   9.0225(9)
_cell_length_c                   12.3447(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.216(5)
_cell_angle_gamma                90
_cell_volume                     1187.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4211
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.34

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.841
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71079   10.679    9.028   12.347   89.982   90.247   90.029
;
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8989
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             4595
_reflns_number_gt                3812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.890

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.3678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4595
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br01 Br 0.49006(6) 0.56367(9) 0.07507(4) 0.0805(2) Uani 1 1 d . . . . .
S002 S 0.70817(12) 0.42686(14) 0.82222(10) 0.0496(3) Uani 1 1 d . . . . .
O003 O 0.9330(3) 0.6557(5) 0.6918(3) 0.0679(11) Uani 1 1 d . . . . .
N004 N 0.6894(3) 0.4829(4) 0.6105(3) 0.0365(8) Uani 1 1 d . . . . .
C005 C 0.7599(4) 0.3534(5) 0.6219(4) 0.0399(10) Uani 1 1 d . . . . .
C006 C 0.6705(4) 0.5817(5) 0.4205(3) 0.0380(9) Uani 1 1 d . . . . .
C007 C 0.6518(3) 0.5524(6) 0.7128(3) 0.0372(9) Uani 1 1 d . . . . .
C008 C 0.8463(4) 0.1805(5) 0.7516(5) 0.0505(12) Uani 1 1 d . . . . .
H008 H 0.858175 0.150087 0.822901 0.061 Uiso 1 1 calc R U . . .
C009 C 0.7152(4) 0.7082(5) 0.7091(4) 0.0396(10) Uani 1 1 d . . . . .
H009 H 0.665798 0.780306 0.750177 0.047 Uiso 1 1 calc R U . . .
C00A C 0.7319(4) 0.5940(5) 0.5314(3) 0.0409(11) Uani 1 1 d . . . . .
H00A H 0.822779 0.583409 0.522498 0.049 Uiso 1 1 calc R U . . .
C00B C 0.5416(4) 0.5748(7) 0.4078(3) 0.0436(10) Uani 1 1 d . . . . .
H00B H 0.490663 0.573853 0.468803 0.052 Uiso 1 1 calc R U . . .
C00C C 0.5092(3) 0.5639(6) 0.7232(3) 0.0371(8) Uani 1 1 d . . . . .
C00D C 0.4322(4) 0.4674(5) 0.6658(4) 0.0438(11) Uani 1 1 d . . . . .
H00D H 0.467382 0.395179 0.621638 0.053 Uiso 1 1 calc R U . . .
C00E C 0.8813(4) 0.7737(5) 0.8563(4) 0.0419(10) Uani 1 1 d . . . . .
C00F C 0.8495(4) 0.7065(6) 0.7490(4) 0.0452(11) Uani 1 1 d . . . . .
C00G C 0.4870(4) 0.5693(7) 0.3051(3) 0.0455(10) Uani 1 1 d . . . . .
H00G H 0.400252 0.565345 0.297365 0.055 Uiso 1 1 calc R U . . .
C00H C 0.8962(4) 0.0996(5) 0.6667(5) 0.0564(14) Uani 1 1 d . . . . .
H00H H 0.942467 0.014455 0.681216 0.068 Uiso 1 1 calc R U . . .
C00I C 0.8090(5) 0.2711(6) 0.5374(4) 0.0522(12) Uani 1 1 d . . . . .
H00I H 0.795877 0.300716 0.466043 0.063 Uiso 1 1 calc R U . . .
C00J C 0.7951(5) 0.7904(6) 0.9380(4) 0.0539(13) Uani 1 1 d . . . . .
H00J H 0.713105 0.758132 0.927690 0.065 Uiso 1 1 calc R U . . .
C00K C 0.3027(4) 0.4786(6) 0.6744(4) 0.0488(12) Uani 1 1 d . . . . .
H00K H 0.251787 0.414049 0.635380 0.059 Uiso 1 1 calc R U . . .
C00L C 0.5632(5) 0.5699(7) 0.2154(3) 0.0520(11) Uani 1 1 d . . . . .
C00M C 0.7793(4) 0.3061(5) 0.7288(4) 0.0422(11) Uani 1 1 d . . . . .
C00N C 0.7437(4) 0.5840(6) 0.3281(4) 0.0490(11) Uani 1 1 d . . . . .
H00N H 0.830441 0.589703 0.335115 0.059 Uiso 1 1 calc R U . . .
C00O C 0.6908(5) 0.5780(7) 0.2256(4) 0.0564(12) Uani 1 1 d . . . . .
H00O H 0.741369 0.579470 0.164364 0.068 Uiso 1 1 calc R U . . .
C00P C 0.2492(4) 0.5835(6) 0.7397(4) 0.0530(12) Uani 1 1 d . . . . .
H00P H 0.162435 0.593134 0.742145 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.4551(4) 0.6654(6) 0.7932(4) 0.0490(12) Uani 1 1 d . . . . .
H00Q H 0.505446 0.727772 0.834637 0.059 Uiso 1 1 calc R U . . .
C00R C 0.7065(4) 0.7407(5) 0.5875(4) 0.0432(11) Uani 1 1 d . . . . .
H00C H 0.623723 0.777419 0.568673 0.052 Uiso 1 1 calc R U . . .
H00E H 0.768265 0.814219 0.566641 0.052 Uiso 1 1 calc R U . . .
C00S C 1.0042(5) 0.8232(6) 0.8727(5) 0.0543(13) Uani 1 1 d . . . . .
H00S H 1.063966 0.811859 0.818683 0.065 Uiso 1 1 calc R U . . .
C00T C 0.3234(5) 0.6740(7) 0.8013(5) 0.0596(14) Uani 1 1 d . . . . .
H00T H 0.287012 0.741352 0.848710 0.071 Uiso 1 1 calc R U . . .
C00U C 1.0358(5) 0.8889(7) 0.9699(5) 0.0677(17) Uani 1 1 d . . . . .
H00U H 1.116802 0.924758 0.979941 0.081 Uiso 1 1 calc R U . . .
C00V C 0.9515(6) 0.9024(7) 1.0511(5) 0.0667(16) Uani 1 1 d . . . . .
H00V H 0.975483 0.943441 1.117102 0.080 Uiso 1 1 calc R U . . .
C00W C 0.8779(5) 0.1443(6) 0.5598(5) 0.0593(14) Uani 1 1 d . . . . .
H00W H 0.911821 0.089101 0.503466 0.071 Uiso 1 1 calc R U . . .
C00X C 0.8293(6) 0.8545(7) 1.0352(5) 0.0666(15) Uani 1 1 d . . . . .
H00X H 0.770406 0.865619 1.089976 0.080 Uiso 1 1 calc R U . . .


_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
Br01 C00L 1.898(4) . ?
S002 C00M 1.760(5) . ?
S002 C007 1.861(4) . ?
O003 C00F 1.228(6) . ?
N004 C005 1.396(5) . ?
N004 C007 1.468(5) . ?
N004 C00A 1.472(6) . ?
C005 C00I 1.385(7) . ?
C005 C00M 1.401(7) . ?
C006 C00B 1.384(6) . ?
C006 C00N 1.384(6) . ?
C006 C00A 1.520(6) . ?
C007 C00C 1.531(5) . ?
C007 C009 1.560(7) . ?
C008 C00M 1.368(6) . ?
C008 C00H 1.386(8) . ?
C008 H008 0.9300 . ?
C009 C00F 1.512(6) . ?
C009 C00R 1.532(6) . ?
C009 H009 0.9800 . ?
C00A C00R 1.519(6) . ?
C00A H00A 0.9800 . ?
C00B C00G 1.394(6) . ?
C00B H00B 0.9300 . ?
C00C C00Q 1.386(7) . ?
C00C C00D 1.389(6) . ?
C00D C00K 1.388(6) . ?
C00D H00D 0.9300 . ?
C00E C00J 1.376(7) . ?
C00E C00S 1.398(7) . ?
C00E C00F 1.495(6) . ?
C00G C00L 1.376(6) . ?
C00G H00G 0.9300 . ?
C00H C00W 1.393(8) . ?
C00H H00H 0.9300 . ?
C00I C00W 1.387(7) . ?
C00I H00I 0.9300 . ?
C00J C00X 1.380(7) . ?
C00J H00J 0.9300 . ?
C00K C00P 1.369(7) . ?
C00K H00K 0.9300 . ?
C00L C00O 1.368(7) . ?
C00N C00O 1.385(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P C00T 1.366(7) . ?
C00P H00P 0.9300 . ?
C00Q C00T 1.410(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9700 . ?
C00R H00E 0.9700 . ?
C00S C00U 1.379(8) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U C00V 1.354(8) . ?
C00U H00U 0.9300 . ?
C00V C00X 1.386(8) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00M S002 C007 92.3(2) . . ?
C005 N004 C007 114.8(4) . . ?
C005 N004 C00A 118.0(4) . . ?
C007 N004 C00A 111.4(4) . . ?
C00I C005 N004 125.3(4) . . ?
C00I C005 C00M 119.5(4) . . ?
N004 C005 C00M 115.3(4) . . ?
C00B C006 C00N 118.1(4) . . ?
C00B C006 C00A 122.0(4) . . ?
C00N C006 C00A 119.9(4) . . ?
N004 C007 C00C 112.1(3) . . ?
N004 C007 C009 103.9(3) . . ?
C00C C007 C009 111.9(4) . . ?
N004 C007 S002 106.0(3) . . ?
C00C C007 S002 107.4(3) . . ?
C009 C007 S002 115.5(3) . . ?
C00M C008 C00H 118.8(5) . . ?
C00M C008 H008 120.6 . . ?
C00H C008 H008 120.6 . . ?
C00F C009 C00R 112.1(4) . . ?
C00F C009 C007 113.0(4) . . ?
C00R C009 C007 100.2(3) . . ?
C00F C009 H009 110.4 . . ?
C00R C009 H009 110.4 . . ?
C007 C009 H009 110.4 . . ?
N004 C00A C00R 103.6(4) . . ?
N004 C00A C006 114.5(4) . . ?
C00R C00A C006 113.4(4) . . ?
N004 C00A H00A 108.3 . . ?
C00R C00A H00A 108.3 . . ?
C006 C00A H00A 108.3 . . ?
C006 C00B C00G 121.0(4) . . ?
C006 C00B H00B 119.5 . . ?
C00G C00B H00B 119.5 . . ?
C00Q C00C C00D 119.0(4) . . ?
C00Q C00C C007 120.9(4) . . ?
C00D C00C C007 120.0(4) . . ?
C00K C00D C00C 120.1(4) . . ?
C00K C00D H00D 120.0 . . ?
C00C C00D H00D 120.0 . . ?
C00J C00E C00S 119.2(4) . . ?
C00J C00E C00F 122.9(4) . . ?
C00S C00E C00F 117.9(5) . . ?
O003 C00F C00E 119.9(4) . . ?
O003 C00F C009 120.3(4) . . ?
C00E C00F C009 119.8(4) . . ?
C00L C00G C00B 119.0(4) . . ?
C00L C00G H00G 120.5 . . ?
C00B C00G H00G 120.5 . . ?
C008 C00H C00W 120.7(5) . . ?
C008 C00H H00H 119.6 . . ?
C00W C00H H00H 119.6 . . ?
C005 C00I C00W 119.5(5) . . ?
C005 C00I H00I 120.2 . . ?
C00W C00I H00I 120.2 . . ?
C00E C00J C00X 120.6(5) . . ?
C00E C00J H00J 119.7 . . ?
C00X C00J H00J 119.7 . . ?
C00P C00K C00D 120.8(5) . . ?
C00P C00K H00K 119.6 . . ?
C00D C00K H00K 119.6 . . ?
C00O C00L C00G 121.1(4) . . ?
C00O C00L Br01 119.3(4) . . ?
C00G C00L Br01 119.5(3) . . ?
C008 C00M C005 121.4(5) . . ?
C008 C00M S002 127.1(4) . . ?
C005 C00M S002 111.5(3) . . ?
C006 C00N C00O 121.5(4) . . ?
C006 C00N H00N 119.2 . . ?
C00O C00N H00N 119.2 . . ?
C00L C00O C00N 119.2(4) . . ?
C00L C00O H00O 120.4 . . ?
C00N C00O H00O 120.4 . . ?
C00T C00P C00K 119.9(4) . . ?
C00T C00P H00P 120.0 . . ?
C00K C00P H00P 120.0 . . ?
C00C C00Q C00T 119.8(5) . . ?
C00C C00Q H00Q 120.1 . . ?
C00T C00Q H00Q 120.1 . . ?
C00A C00R C009 105.6(4) . . ?
C00A C00R H00C 110.6 . . ?
C009 C00R H00C 110.6 . . ?
C00A C00R H00E 110.6 . . ?
C009 C00R H00E 110.6 . . ?
H00C C00R H00E 108.7 . . ?
C00U C00S C00E 119.3(5) . . ?
C00U C00S H00S 120.4 . . ?
C00E C00S H00S 120.4 . . ?
C00P C00T C00Q 120.2(5) . . ?
C00P C00T H00T 119.9 . . ?
C00Q C00T H00T 119.9 . . ?
C00V C00U C00S 121.4(5) . . ?
C00V C00U H00U 119.3 . . ?
C00S C00U H00U 119.3 . . ?
C00U C00V C00X 119.6(5) . . ?
C00U C00V H00V 120.2 . . ?
C00X C00V H00V 120.2 . . ?
C00I C00W C00H 120.0(5) . . ?
C00I C00W H00W 120.0 . . ?
C00H C00W H00W 120.0 . . ?
C00J C00X C00V 119.9(5) . . ?
C00J C00X H00X 120.0 . . ?
C00V C00X H00X 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C007 N004 C005 C00I -177.9(4) . . . . ?
C00A N004 C005 C00I -43.3(6) . . . . ?
C007 N004 C005 C00M 2.7(6) . . . . ?
C00A N004 C005 C00M 137.3(4) . . . . ?
C005 N004 C007 C00C -120.4(4) . . . . ?
C00A N004 C007 C00C 102.1(4) . . . . ?
C005 N004 C007 C009 118.7(4) . . . . ?
C00A N004 C007 C009 -18.9(4) . . . . ?
C005 N004 C007 S002 -3.5(4) . . . . ?
C00A N004 C007 S002 -141.1(3) . . . . ?
C00M S002 C007 N004 2.8(3) . . . . ?
C00M S002 C007 C00C 122.7(3) . . . . ?
C00M S002 C007 C009 -111.7(3) . . . . ?
N004 C007 C009 C00F -84.9(4) . . . . ?
C00C C007 C009 C00F 154.0(4) . . . . ?
S002 C007 C009 C00F 30.7(5) . . . . ?
N004 C007 C009 C00R 34.5(4) . . . . ?
C00C C007 C009 C00R -86.6(4) . . . . ?
S002 C007 C009 C00R 150.1(3) . . . . ?
C005 N004 C00A C00R -141.4(4) . . . . ?
C007 N004 C00A C00R -5.3(4) . . . . ?
C005 N004 C00A C006 94.6(5) . . . . ?
C007 N004 C00A C006 -129.3(4) . . . . ?
C00B C006 C00A N004 51.2(6) . . . . ?
C00N C006 C00A N004 -131.8(5) . . . . ?
C00B C006 C00A C00R -67.4(6) . . . . ?
C00N C006 C00A C00R 109.6(5) . . . . ?
C00N C006 C00B C00G 0.4(9) . . . . ?
C00A C006 C00B C00G 177.5(5) . . . . ?
N004 C007 C00C C00Q -158.8(4) . . . . ?
C009 C007 C00C C00Q -42.6(5) . . . . ?
S002 C007 C00C C00Q 85.2(5) . . . . ?
N004 C007 C00C C00D 24.1(6) . . . . ?
C009 C007 C00C C00D 140.4(4) . . . . ?
S002 C007 C00C C00D -91.9(4) . . . . ?
C00Q C00C C00D C00K 3.5(7) . . . . ?
C007 C00C C00D C00K -179.4(4) . . . . ?
C00J C00E C00F O003 -159.2(5) . . . . ?
C00S C00E C00F O003 21.6(7) . . . . ?
C00J C00E C00F C009 23.9(7) . . . . ?
C00S C00E C00F C009 -155.3(5) . . . . ?
C00R C009 C00F O003 -36.9(6) . . . . ?
C007 C009 C00F O003 75.4(6) . . . . ?
C00R C009 C00F C00E 140.0(4) . . . . ?
C007 C009 C00F C00E -107.7(5) . . . . ?
C006 C00B C00G C00L 0.4(9) . . . . ?
C00M C008 C00H C00W -0.5(7) . . . . ?
N004 C005 C00I C00W 179.8(5) . . . . ?
C00M C005 C00I C00W -0.8(7) . . . . ?
C00S C00E C00J C00X -0.2(8) . . . . ?
C00F C00E C00J C00X -179.4(5) . . . . ?
C00C C00D C00K C00P -0.5(7) . . . . ?
C00B C00G C00L C00O -1.0(9) . . . . ?
C00B C00G C00L Br01 -179.6(5) . . . . ?
C00H C008 C00M C005 0.3(7) . . . . ?
C00H C008 C00M S002 -179.6(4) . . . . ?
C00I C005 C00M C008 0.3(7) . . . . ?
N004 C005 C00M C008 179.8(4) . . . . ?
C00I C005 C00M S002 -179.8(4) . . . . ?
N004 C005 C00M S002 -0.3(5) . . . . ?
C007 S002 C00M C008 178.4(4) . . . . ?
C007 S002 C00M C005 -1.5(4) . . . . ?
C00B C006 C00N C00O -0.7(8) . . . . ?
C00A C006 C00N C00O -177.8(5) . . . . ?
C00G C00L C00O C00N 0.7(10) . . . . ?
Br01 C00L C00O C00N 179.4(5) . . . . ?
C006 C00N C00O C00L 0.1(10) . . . . ?
C00D C00K C00P C00T -3.1(8) . . . . ?
C00D C00C C00Q C00T -2.9(8) . . . . ?
C007 C00C C00Q C00T 180.0(5) . . . . ?
N004 C00A C00R C009 28.1(4) . . . . ?
C006 C00A C00R C009 152.8(4) . . . . ?
C00F C009 C00R C00A 81.5(5) . . . . ?
C007 C009 C00R C00A -38.6(4) . . . . ?
C00J C00E C00S C00U -0.7(8) . . . . ?
C00F C00E C00S C00U 178.5(5) . . . . ?
C00K C00P C00T C00Q 3.7(9) . . . . ?
C00C C00Q C00T C00P -0.6(9) . . . . ?
C00E C00S C00U C00V 2.1(9) . . . . ?
C00S C00U C00V C00X -2.6(10) . . . . ?
C005 C00I C00W C00H 0.6(8) . . . . ?
C008 C00H C00W C00I 0.0(8) . . . . ?
C00E C00J C00X C00V -0.2(9) . . . . ?
C00U C00V C00X C00J 1.6(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C00A H00A O003 0.98 2.48 2.966(5) 110.2 .

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.044


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ???????'
####################################################################### 
# 
# 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_cys008
_database_code_depnum_ccdc_archive 'CCDC 2032629'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 N O2'
_chemical_formula_sum            'C29 H23 N O2'
_chemical_formula_weight         417.48

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'

_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'

_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. 
;

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                   7.1433(2)
_cell_length_b                   16.4271(5)
_cell_length_c                   18.9190(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2220.03(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      72.39

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19698
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.563
_diffrn_reflns_theta_max         72.381
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4355
_reflns_number_gt                4187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.989

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+0.2115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1737 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.02(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4355
_refine_ls_number_parameters     293
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.2155(2) 0.92918(10) 0.30252(9) 0.0330(4) Uani 1 1 d D . . . .
O2 O -0.1119(2) 0.58086(9) 0.21364(8) 0.0344(4) Uani 1 1 d . . . . .
N N 0.3144(2) 0.77770(9) 0.26337(8) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.2893(3) 0.73095(12) 0.42239(10) 0.0272(4) Uani 1 1 d . . . . .
H1 H 0.227803 0.782040 0.418636 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3519(4) 0.70316(14) 0.48781(11) 0.0353(5) Uani 1 1 d . . . . .
H2 H 0.330328 0.734824 0.529039 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4448(3) 0.62992(14) 0.49294(11) 0.0334(5) Uani 1 1 d . . . . .
H3 H 0.486529 0.611156 0.537751 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4778(3) 0.58361(13) 0.43324(12) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.544312 0.533718 0.436885 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4132(3) 0.61018(12) 0.36774(10) 0.0237(4) Uani 1 1 d . . . . .
H5 H 0.434700 0.578257 0.326669 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3177(3) 0.68328(11) 0.36265(9) 0.0202(4) Uani 1 1 d . . . . .
C7 C 0.2424(3) 0.71064(11) 0.29340(9) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.1035(3) 0.67615(12) 0.25178(9) 0.0229(4) Uani 1 1 d . . . . .
C9 C 0.0814(3) 0.72714(13) 0.18562(10) 0.0274(4) Uani 1 1 d . . . . .
H9A H -0.045159 0.751540 0.183300 0.033 Uiso 1 1 calc R U . . .
H9B H 0.102083 0.693798 0.142734 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2331(3) 0.79396(12) 0.19239(9) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.173273 0.848995 0.191689 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3840(3) 0.78931(11) 0.13653(10) 0.0227(4) Uani 1 1 d . . . . .
C12 C 0.5013(3) 0.72218(13) 0.13160(11) 0.0301(4) Uani 1 1 d . . . . .
H12 H 0.491067 0.679547 0.165309 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6336(3) 0.71661(15) 0.07788(13) 0.0348(5) Uani 1 1 d . . . . .
H13 H 0.713727 0.670555 0.075045 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6481(3) 0.77899(16) 0.02823(12) 0.0362(5) Uani 1 1 d . . . . .
H14 H 0.736862 0.775107 -0.009007 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5344(3) 0.84583(15) 0.03312(12) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.545515 0.888433 -0.000582 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4022(3) 0.85188(12) 0.08729(11) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.324694 0.898710 0.090552 0.032 Uiso 1 1 calc R U . . .
C21 C -0.0067(3) 0.60586(11) 0.26255(10) 0.0238(4) Uani 1 1 d . . . . .
C22 C -0.0015(3) 0.56021(12) 0.33124(10) 0.0244(4) Uani 1 1 d . . . . .
C23 C -0.0523(3) 0.59847(13) 0.39417(12) 0.0303(4) Uani 1 1 d . . . . .
H23 H -0.096137 0.653056 0.393490 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0387(3) 0.55683(17) 0.45784(12) 0.0390(5) Uani 1 1 d . . . . .
H24 H -0.072964 0.583059 0.500683 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0245(4) 0.47740(17) 0.45903(13) 0.0419(6) Uani 1 1 d . . . . .
H25 H 0.035964 0.449436 0.502766 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0710(4) 0.43854(14) 0.39665(14) 0.0395(6) Uani 1 1 d . . . . .
H26 H 0.112473 0.383598 0.397508 0.047 Uiso 1 1 calc R U . . .
C27 C 0.0571(3) 0.47986(13) 0.33245(12) 0.0303(4) Uani 1 1 d . . . . .
H27 H 0.087922 0.452905 0.289572 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4531(3) 0.83088(11) 0.29156(9) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.3994(3) 0.91043(12) 0.30838(10) 0.0242(4) Uani 1 1 d . . . . .
C33 C 0.5346(3) 0.96531(13) 0.33209(11) 0.0301(4) Uani 1 1 d . . . . .
H33 H 0.500340 1.019744 0.343043 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7195(3) 0.94035(14) 0.33970(12) 0.0340(5) Uani 1 1 d . . . . .
H34 H 0.810915 0.977995 0.355863 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7718(3) 0.86121(14) 0.32398(11) 0.0310(5) Uani 1 1 d . . . . .
H35 H 0.898054 0.844452 0.330098 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6392(3) 0.80655(12) 0.29927(10) 0.0259(4) Uani 1 1 d . . . . .
H36 H 0.674998 0.752507 0.287588 0.031 Uiso 1 1 calc R U . . .
H1O H 0.193(5) 0.9806(14) 0.2988(17) 0.039(7) Uiso 1 1 d 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
O1 C32 1.354(3) . ?
O2 C21 1.261(3) . ?
N C7 1.342(2) . ?
N C31 1.425(2) . ?
N C10 1.487(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.378(4) . ?
C3 C4 1.382(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.486(2) . ?
C7 C8 1.387(3) . ?
C8 C21 1.412(3) . ?
C8 C9 1.514(2) . ?
C9 C10 1.547(3) . ?
C10 C11 1.512(3) . ?
C11 C12 1.388(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.394(4) . ?
C14 C15 1.369(4) . ?
C15 C16 1.397(3) . ?
C21 C22 1.501(3) . ?
C22 C27 1.385(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.381(4) . ?
C25 C26 1.382(4) . ?
C26 C27 1.395(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.390(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.386(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
C7 N C31 127.69(15) . . ?
C7 N C10 112.33(15) . . ?
C31 N C10 119.98(15) . . ?
C6 C1 C2 119.43(19) . . ?
C3 C2 C1 120.22(19) . . ?
C2 C3 C4 120.35(19) . . ?
C3 C4 C5 119.90(19) . . ?
C6 C5 C4 119.81(18) . . ?
C5 C6 C1 120.25(17) . . ?
C5 C6 C7 120.14(16) . . ?
C1 C6 C7 119.60(16) . . ?
N C7 C8 111.65(16) . . ?
N C7 C6 118.87(16) . . ?
C8 C7 C6 129.48(17) . . ?
C7 C8 C21 130.58(17) . . ?
C7 C8 C9 108.54(17) . . ?
C21 C8 C9 120.88(17) . . ?
C8 C9 C10 104.53(15) . . ?
N C10 C11 110.09(15) . . ?
N C10 C9 102.75(14) . . ?
C11 C10 C9 113.93(16) . . ?
C12 C11 C16 119.00(19) . . ?
C12 C11 C10 121.17(18) . . ?
C16 C11 C10 119.78(17) . . ?
C11 C12 C13 120.8(2) . . ?
C12 C13 C14 119.6(2) . . ?
C15 C14 C13 120.0(2) . . ?
C14 C15 C16 120.5(2) . . ?
C11 C16 C15 120.1(2) . . ?
O2 C21 C8 119.52(18) . . ?
O2 C21 C22 119.17(17) . . ?
C8 C21 C22 121.31(17) . . ?
C27 C22 C23 119.61(19) . . ?
C27 C22 C21 119.86(18) . . ?
C23 C22 C21 120.52(18) . . ?
C24 C23 C22 120.0(2) . . ?
C25 C24 C23 120.2(2) . . ?
C24 C25 C26 120.1(2) . . ?
C25 C26 C27 120.1(2) . . ?
C22 C27 C26 120.0(2) . . ?
C36 C31 C32 120.33(18) . . ?
C36 C31 N 121.74(17) . . ?
C32 C31 N 117.87(18) . . ?
O1 C32 C33 123.44(19) . . ?
O1 C32 C31 117.39(18) . . ?
C33 C32 C31 119.14(19) . . ?
C34 C33 C32 120.0(2) . . ?
C35 C34 C33 120.7(2) . . ?
C34 C35 C36 119.7(2) . . ?
C35 C36 C31 120.04(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.5(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 C7 -177.79(18) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C2 C1 C6 C7 176.79(19) . . . . ?
C31 N C7 C8 177.21(18) . . . . ?
C10 N C7 C8 -3.0(2) . . . . ?
C31 N C7 C6 -3.4(3) . . . . ?
C10 N C7 C6 176.31(15) . . . . ?
C5 C6 C7 N -114.2(2) . . . . ?
C1 C6 C7 N 66.7(2) . . . . ?
C5 C6 C7 C8 65.1(3) . . . . ?
C1 C6 C7 C8 -114.0(2) . . . . ?
N C7 C8 C21 179.4(2) . . . . ?
C6 C7 C8 C21 0.2(3) . . . . ?
N C7 C8 C9 0.1(2) . . . . ?
C6 C7 C8 C9 -179.18(18) . . . . ?
C7 C8 C9 C10 2.7(2) . . . . ?
C21 C8 C9 C10 -176.75(18) . . . . ?
C7 N C10 C11 -117.22(17) . . . . ?
C31 N C10 C11 62.6(2) . . . . ?
C7 N C10 C9 4.5(2) . . . . ?
C31 N C10 C9 -175.74(17) . . . . ?
C8 C9 C10 N -4.1(2) . . . . ?
C8 C9 C10 C11 114.98(17) . . . . ?
N C10 C11 C12 51.9(2) . . . . ?
C9 C10 C11 C12 -62.9(2) . . . . ?
N C10 C11 C16 -130.47(18) . . . . ?
C9 C10 C11 C16 114.7(2) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C10 C11 C12 C13 176.78(19) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
C10 C11 C16 C15 -176.38(19) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C7 C8 C21 O2 -172.5(2) . . . . ?
C9 C8 C21 O2 6.8(3) . . . . ?
C7 C8 C21 C22 7.6(3) . . . . ?
C9 C8 C21 C22 -173.08(18) . . . . ?
O2 C21 C22 C27 61.6(3) . . . . ?
C8 C21 C22 C27 -118.5(2) . . . . ?
O2 C21 C22 C23 -119.6(2) . . . . ?
C8 C21 C22 C23 60.3(3) . . . . ?
C27 C22 C23 C24 1.9(3) . . . . ?
C21 C22 C23 C24 -177.0(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C23 C22 C27 C26 -2.1(3) . . . . ?
C21 C22 C27 C26 176.8(2) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C7 N C31 C36 69.5(3) . . . . ?
C10 N C31 C36 -110.2(2) . . . . ?
C7 N C31 C32 -113.6(2) . . . . ?
C10 N C31 C32 66.7(2) . . . . ?
C36 C31 C32 O1 -177.33(17) . . . . ?
N C31 C32 O1 5.7(3) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
N C31 C32 C33 -176.20(17) . . . . ?
O1 C32 C33 C34 177.08(19) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C31 -1.2(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
N C31 C36 C35 177.13(17) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
####################################################################### 
# 
# 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_20190923_CFZ_1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1997497'
loop_
_audit_author_name
_audit_author_address
'Fenzhen Chang'
;Sichuan University
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N O S'
_chemical_formula_weight         433.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7976(15)
_cell_length_b                   8.7230(9)
_cell_length_c                   14.089(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.142(5)
_cell_angle_gamma                90
_cell_volume                     1130.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    1353
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10157
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             5121
_reflns_number_gt                2692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_max     0.821
_reflns_Friedel_fraction_full    0.864

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 756 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5121
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64140(18) 0.65655(16) 0.39923(12) 0.0518(4) Uani 1 1 d . . . . .
O1 O 0.6326(5) 0.1086(4) 0.4568(3) 0.0621(13) Uani 1 1 d . . . . .
N1 N 0.4911(5) 0.4591(5) 0.2565(3) 0.0407(11) Uani 1 1 d . . . . .
C1 C 0.1788(11) 0.1853(10) 0.0256(6) 0.091(3) Uani 1 1 d . . . . .
H1 H 0.206959 0.125857 -0.019313 0.109 Uiso 1 1 calc R U . . .
C2 C 0.0348(11) 0.1991(10) 0.0134(6) 0.089(3) Uani 1 1 d . . . . .
H2 H -0.034856 0.147782 -0.039068 0.106 Uiso 1 1 calc R U . . .
C3 C -0.0063(9) 0.2871(10) 0.0776(6) 0.081(2) Uani 1 1 d . . . . .
H3 H -0.104547 0.296302 0.068538 0.097 Uiso 1 1 calc R U . . .
C4 C 0.0959(8) 0.3647(8) 0.1573(5) 0.0623(18) Uani 1 1 d . . . . .
H4 H 0.065924 0.425978 0.200413 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2416(7) 0.3496(7) 0.1715(4) 0.0491(15) Uani 1 1 d . . . . .
C6 C 0.2837(9) 0.2604(8) 0.1053(5) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.381729 0.250308 0.113787 0.085 Uiso 1 1 calc R U . . .
C008 C 0.5757(7) 0.7159(6) 0.2729(5) 0.0499(15) Uani 1 1 d . . . . .
C8 C 0.3955(7) 0.3010(7) 0.3505(4) 0.0544(16) Uani 1 1 d . . . . .
H8A H 0.410872 0.201432 0.325173 0.065 Uiso 1 1 calc R U . . .
H8B H 0.322267 0.291066 0.382115 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3491(6) 0.4176(6) 0.2657(4) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.306567 0.507408 0.286766 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5362(6) 0.3626(6) 0.4251(4) 0.0399(13) Uani 1 1 d . . . . .
H9 H 0.513412 0.435517 0.470404 0.048 Uiso 1 1 calc R U . . .
C00A C 0.7417(7) 0.2794(6) 0.5899(4) 0.0471(15) Uani 1 1 d . . . . .
C00F C 0.6359(7) 0.2382(6) 0.4883(4) 0.0447(14) Uani 1 1 d . . . . .
C00K C 0.7099(8) 0.3863(7) 0.6513(5) 0.0587(18) Uani 1 1 d . . . . .
H00K H 0.620303 0.435727 0.629239 0.070 Uiso 1 1 calc R U . . .
C00O C 0.8099(10) 0.4208(8) 0.7453(5) 0.074(2) Uani 1 1 d . . . . .
H00O H 0.786239 0.489765 0.787586 0.089 Uiso 1 1 calc R U . . .
C00P C 0.9441(11) 0.3528(11) 0.7759(6) 0.089(3) Uani 1 1 d . . . . .
H00P H 1.012709 0.378735 0.838048 0.107 Uiso 1 1 calc R U . . .
C00Q C 0.9782(9) 0.2471(11) 0.7159(7) 0.086(3) Uani 1 1 d . . . . .
H00Q H 1.069509 0.201408 0.737360 0.103 Uiso 1 1 calc R U . . .
C00R C 0.8763(8) 0.2082(8) 0.6229(6) 0.067(2) Uani 1 1 d . . . . .
H00R H 0.898433 0.134323 0.582823 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6058(6) 0.4519(6) 0.3560(4) 0.0407(13) Uani 1 1 d . . . . .
C11 C 0.7430(6) 0.3783(6) 0.3498(4) 0.0399(13) Uani 1 1 d . . . . .
C12 C 0.7337(8) 0.2683(7) 0.2775(5) 0.0558(17) Uani 1 1 d . . . . .
H12 H 0.644575 0.248557 0.227470 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8561(9) 0.1869(8) 0.2788(7) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.848380 0.112594 0.229879 0.092 Uiso 1 1 calc R U . . .
C14 C 0.9877(9) 0.2155(8) 0.3516(7) 0.074(2) Uani 1 1 d . . . . .
H14 H 1.068852 0.158869 0.353098 0.088 Uiso 1 1 calc R U . . .
C15 C 1.0003(8) 0.3263(8) 0.4216(6) 0.069(2) Uani 1 1 d . . . . .
H15 H 1.090507 0.347227 0.470022 0.083 Uiso 1 1 calc R U . . .
C16 C 0.8786(7) 0.4086(7) 0.4210(5) 0.0547(16) Uani 1 1 d . . . . .
H16 H 0.888242 0.484897 0.468953 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4979(7) 0.6004(6) 0.2081(4) 0.0458(15) Uani 1 1 d . . . . .
C18 C 0.5899(9) 0.8600(7) 0.2367(6) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.641994 0.936297 0.280301 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5253(9) 0.8885(9) 0.1348(6) 0.077(2) Uani 1 1 d . . . . .
H19 H 0.533518 0.985230 0.109510 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4483(9) 0.7746(9) 0.0696(6) 0.075(2) Uani 1 1 d . . . . .
H20 H 0.406300 0.795425 0.000898 0.090 Uiso 1 1 calc R U . . .
C21 C 0.4331(8) 0.6302(8) 0.1057(5) 0.0631(19) Uani 1 1 d . . . . .
H21 H 0.380275 0.554456 0.061899 0.076 Uiso 1 1 calc R U . . .


_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 C008 1.749(6) . ?
S1 C10 1.879(5) . ?
O1 C00F 1.211(6) . ?
N1 C17 1.422(7) . ?
N1 C10 1.466(7) . ?
N1 C7 1.485(7) . ?
C1 C2 1.367(12) . ?
C1 C6 1.397(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(9) . ?
C5 C7 1.503(8) . ?
C6 H6 0.9300 . ?
C008 C18 1.382(8) . ?
C008 C17 1.396(8) . ?
C8 C7 1.515(8) . ?
C8 C9 1.515(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7 0.9800 . ?
C9 C00F 1.525(8) . ?
C9 C10 1.573(8) . ?
C9 H9 0.9800 . ?
C00A C00K 1.379(9) . ?
C00A C00R 1.385(9) . ?
C00A C00F 1.493(8) . ?
C00K C00O 1.383(9) . ?
C00K H00K 0.9300 . ?
C00O C00P 1.369(12) . ?
C00O H00O 0.9300 . ?
C00P C00Q 1.367(12) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.388(11) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C10 C11 1.520(8) . ?
C11 C12 1.379(8) . ?
C11 C16 1.387(8) . ?
C12 C13 1.389(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.386(8) . ?
C18 C19 1.377(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 S1 C10 89.4(3) . . ?
C17 N1 C10 110.4(4) . . ?
C17 N1 C7 116.9(5) . . ?
C10 N1 C7 109.8(4) . . ?
C2 C1 C6 120.1(8) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 C7 117.8(6) . . ?
C6 C5 C7 122.5(6) . . ?
C5 C6 C1 119.9(8) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C18 C008 C17 121.1(6) . . ?
C18 C008 S1 126.6(5) . . ?
C17 C008 S1 112.3(4) . . ?
C7 C8 C9 105.2(5) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N1 C7 C5 114.3(5) . . ?
N1 C7 C8 101.3(4) . . ?
C5 C7 C8 111.1(5) . . ?
N1 C7 H7 109.9 . . ?
C5 C7 H7 109.9 . . ?
C8 C7 H7 109.9 . . ?
C8 C9 C00F 113.6(5) . . ?
C8 C9 C10 103.4(4) . . ?
C00F C9 C10 112.8(5) . . ?
C8 C9 H9 109.0 . . ?
C00F C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C00K C00A C00R 119.2(6) . . ?
C00K C00A C00F 122.1(6) . . ?
C00R C00A C00F 118.7(6) . . ?
O1 C00F C00A 119.9(6) . . ?
O1 C00F C9 121.3(6) . . ?
C00A C00F C9 118.8(5) . . ?
C00A C00K C00O 120.6(7) . . ?
C00A C00K H00K 119.7 . . ?
C00O C00K H00K 119.7 . . ?
C00P C00O C00K 119.6(8) . . ?
C00P C00O H00O 120.2 . . ?
C00K C00O H00O 120.2 . . ?
C00Q C00P C00O 120.7(7) . . ?
C00Q C00P H00P 119.7 . . ?
C00O C00P H00P 119.7 . . ?
C00P C00Q C00R 119.9(8) . . ?
C00P C00Q H00Q 120.0 . . ?
C00R C00Q H00Q 120.0 . . ?
C00Q C00R C00A 119.9(7) . . ?
C00Q C00R H00R 120.0 . . ?
C00A C00R H00R 120.0 . . ?
N1 C10 C11 111.4(4) . . ?
N1 C10 C9 105.1(4) . . ?
C11 C10 C9 114.0(4) . . ?
N1 C10 S1 105.4(3) . . ?
C11 C10 S1 110.5(4) . . ?
C9 C10 S1 110.0(4) . . ?
C12 C11 C16 118.0(6) . . ?
C12 C11 C10 120.1(5) . . ?
C16 C11 C10 121.6(5) . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.1(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.8(7) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C21 C17 C008 119.8(6) . . ?
C21 C17 N1 125.5(6) . . ?
C008 C17 N1 114.6(5) . . ?
C19 C18 C008 118.7(7) . . ?
C19 C18 H18 120.6 . . ?
C008 C18 H18 120.6 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C17 C21 C20 118.9(7) . . ?
C17 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.048


_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_cys006
_database_code_depnum_ccdc_archive 'CCDC 2008000'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H23 N O S)'
_chemical_formula_sum            'C58 H46 N2 O2 S2'
_chemical_formula_weight         867.09

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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

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                   10.0966(5)
_cell_length_b                   16.0127(8)
_cell_length_c                   27.6462(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4469.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9415
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      80.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    1.444
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81260
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.189
_diffrn_reflns_theta_max         80.688
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9717
_reflns_number_gt                9356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.995

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+1.0788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00149(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4030 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.010(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9717
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1A S 0.31031(4) 0.48910(3) 0.48337(2) 0.02584(11) Uani 1 1 d . . . . .
O1A O 0.25500(15) 0.56688(12) 0.57376(6) 0.0360(4) Uani 1 1 d . . . . .
N1A N 0.57362(14) 0.48969(10) 0.48718(5) 0.0207(3) Uani 1 1 d . . . . .
C1A C 0.60082(17) 0.41991(12) 0.52125(7) 0.0225(4) Uani 1 1 d . . . . .
H1A H 0.552453 0.369061 0.509895 0.027 Uiso 1 1 calc R U . . .
C2A C 0.5414(2) 0.44814(15) 0.56992(7) 0.0309(4) Uani 1 1 d . . . . .
H2AA H 0.610539 0.449722 0.595291 0.037 Uiso 1 1 calc R U . . .
H2AB H 0.470416 0.409431 0.580308 0.037 Uiso 1 1 calc R U . . .
C3A C 0.48468(18) 0.53649(12) 0.56095(6) 0.0226(4) Uani 1 1 d . . . . .
H3A H 0.554115 0.578023 0.570259 0.027 Uiso 1 1 calc R U . . .
C4A C 0.46612(16) 0.54124(12) 0.50573(6) 0.0202(3) Uani 1 1 d . . . . .
C11A C 0.74750(18) 0.40025(12) 0.52383(6) 0.0231(4) Uani 1 1 d . . . . .
C12A C 0.7889(2) 0.32079(15) 0.53705(9) 0.0359(5) Uani 1 1 d . . . . .
H12A H 0.724977 0.278234 0.542415 0.043 Uiso 1 1 calc R U . . .
C13A C 0.9225(3) 0.3028(2) 0.54251(10) 0.0505(7) Uani 1 1 d . . . . .
H13A H 0.949346 0.248340 0.551958 0.061 Uiso 1 1 calc R U . . .
C14A C 1.0169(2) 0.3639(2) 0.53426(10) 0.0509(7) Uani 1 1 d . . . . .
H14A H 1.108348 0.351440 0.537785 0.061 Uiso 1 1 calc R U . . .
C15A C 0.9769(2) 0.44304(19) 0.52087(10) 0.0434(6) Uani 1 1 d . . . . .
H15A H 1.041271 0.485257 0.515297 0.052 Uiso 1 1 calc R U . . .
C16A C 0.84346(19) 0.46127(14) 0.51551(8) 0.0306(4) Uani 1 1 d . . . . .
H16A H 0.817107 0.515852 0.506082 0.037 Uiso 1 1 calc R U . . .
C21A C 0.36226(19) 0.55323(13) 0.59176(7) 0.0255(4) Uani 1 1 d . . . . .
C22A C 0.3772(2) 0.54853(13) 0.64555(7) 0.0271(4) Uani 1 1 d . . . . .
C23A C 0.4984(2) 0.55772(14) 0.66900(8) 0.0325(4) Uani 1 1 d . . . . .
H23A H 0.576094 0.568978 0.650758 0.039 Uiso 1 1 calc R U . . .
C24A C 0.5060(3) 0.55048(16) 0.71909(8) 0.0397(5) Uani 1 1 d . . . . .
H24A H 0.588463 0.558105 0.735036 0.048 Uiso 1 1 calc R U . . .
C25A C 0.3938(3) 0.53221(17) 0.74564(8) 0.0422(6) Uani 1 1 d . . . . .
H25A H 0.399848 0.525588 0.779718 0.051 Uiso 1 1 calc R U . . .
C26A C 0.2729(3) 0.52352(16) 0.72286(8) 0.0402(5) Uani 1 1 d . . . . .
H26A H 0.195811 0.511418 0.741284 0.048 Uiso 1 1 calc R U . . .
C27A C 0.2640(2) 0.53247(14) 0.67312(8) 0.0315(4) Uani 1 1 d . . . . .
H27A H 0.180336 0.527658 0.657642 0.038 Uiso 1 1 calc R U . . .
C31A C 0.47269(17) 0.62941(11) 0.48498(6) 0.0202(3) Uani 1 1 d . . . . .
C32A C 0.58936(19) 0.65896(12) 0.46429(7) 0.0243(4) Uani 1 1 d . . . . .
H32A H 0.664367 0.623316 0.462245 0.029 Uiso 1 1 calc R U . . .
C33A C 0.5973(2) 0.74013(13) 0.44658(7) 0.0285(4) Uani 1 1 d . . . . .
H33A H 0.677489 0.759355 0.432499 0.034 Uiso 1 1 calc R U . . .
C34A C 0.4895(2) 0.79297(14) 0.44931(7) 0.0322(4) Uani 1 1 d . . . . .
H34A H 0.495826 0.848679 0.437721 0.039 Uiso 1 1 calc R U . . .
C35A C 0.3720(2) 0.76402(14) 0.46910(8) 0.0337(4) Uani 1 1 d . . . . .
H35A H 0.297041 0.799798 0.470671 0.040 Uiso 1 1 calc R U . . .
C36A C 0.36332(19) 0.68273(13) 0.48669(7) 0.0275(4) Uani 1 1 d . . . . .
H36A H 0.282207 0.663331 0.499998 0.033 Uiso 1 1 calc R U . . .
C41A C 0.53752(19) 0.46064(12) 0.44013(7) 0.0230(4) Uani 1 1 d . . . . .
C42A C 0.6259(2) 0.43483(13) 0.40496(7) 0.0296(4) Uani 1 1 d . . . . .
H42A H 0.718753 0.438079 0.410270 0.036 Uiso 1 1 calc R U . . .
C43A C 0.5756(3) 0.40388(14) 0.36146(8) 0.0361(5) Uani 1 1 d . . . . .
H43A H 0.634778 0.384822 0.337123 0.043 Uiso 1 1 calc R U . . .
C44A C 0.4405(3) 0.40072(14) 0.35348(8) 0.0371(5) Uani 1 1 d . . . . .
H44A H 0.408052 0.380636 0.323397 0.045 Uiso 1 1 calc R U . . .
C45A C 0.3518(2) 0.42643(14) 0.38872(8) 0.0334(4) Uani 1 1 d . . . . .
H45A H 0.259070 0.424064 0.383059 0.040 Uiso 1 1 calc R U . . .
C46A C 0.4010(2) 0.45575(12) 0.43253(7) 0.0255(4) Uani 1 1 d . . . . .
S1B S 0.48176(4) 0.20827(3) 0.28940(2) 0.01963(10) Uani 1 1 d . . . . .
O1B O 0.27069(14) 0.23901(10) 0.35149(5) 0.0302(3) Uani 1 1 d . . . . .
N1B N 0.35013(14) 0.13811(9) 0.21576(5) 0.0179(3) Uani 1 1 d . . . . .
C1B C 0.25619(18) 0.19858(12) 0.19388(6) 0.0208(3) Uani 1 1 d . . . . .
H1B H 0.307954 0.243165 0.177022 0.025 Uiso 1 1 calc R U . . .
C2B C 0.1832(2) 0.23786(13) 0.23743(7) 0.0263(4) Uani 1 1 d . . . . .
H2BA H 0.222772 0.292306 0.246296 0.032 Uiso 1 1 calc R U . . .
H2BB H 0.088038 0.246036 0.230166 0.032 Uiso 1 1 calc R U . . .
C3B C 0.20224(17) 0.17343(11) 0.27818(6) 0.0198(3) Uani 1 1 d . . . . .
H3B H 0.136642 0.127336 0.273540 0.024 Uiso 1 1 calc R U . . .
C4B C 0.34162(16) 0.13879(11) 0.26849(6) 0.0171(3) Uani 1 1 d . . . . .
C11B C 0.16343(17) 0.15797(14) 0.15772(7) 0.0245(4) Uani 1 1 d . . . . .
C12B C 0.1367(2) 0.07312(16) 0.15796(9) 0.0381(5) Uani 1 1 d . . . . .
H12B H 0.177871 0.037809 0.181114 0.046 Uiso 1 1 calc R U . . .
C13B C 0.0489(2) 0.0397(2) 0.12410(12) 0.0534(8) Uani 1 1 d . . . . .
H13B H 0.030277 -0.018469 0.124423 0.064 Uiso 1 1 calc R U . . .
C14B C -0.0109(2) 0.0903(3) 0.09014(10) 0.0566(9) Uani 1 1 d . . . . .
H14B H -0.069748 0.066957 0.066992 0.068 Uiso 1 1 calc R U . . .
C15B C 0.0147(2) 0.1749(2) 0.08981(8) 0.0503(7) Uani 1 1 d . . . . .
H15B H -0.026632 0.209990 0.066577 0.060 Uiso 1 1 calc R U . . .
C16B C 0.1010(2) 0.20838(19) 0.12354(8) 0.0366(5) Uani 1 1 d . . . . .
H16B H 0.117892 0.266735 0.123382 0.044 Uiso 1 1 calc R U . . .
C21B C 0.17876(17) 0.21278(11) 0.32748(6) 0.0204(3) Uani 1 1 d . . . . .
C22B C 0.03991(18) 0.22175(11) 0.34581(6) 0.0220(3) Uani 1 1 d . . . . .
C23B C -0.06690(19) 0.17709(13) 0.32746(7) 0.0260(4) Uani 1 1 d . . . . .
H23B H -0.054945 0.141053 0.300516 0.031 Uiso 1 1 calc R U . . .
C24B C -0.1911(2) 0.18517(15) 0.34852(8) 0.0330(4) Uani 1 1 d . . . . .
H24B H -0.263824 0.154156 0.336169 0.040 Uiso 1 1 calc R U . . .
C25B C -0.2093(2) 0.23850(16) 0.38761(9) 0.0366(5) Uani 1 1 d . . . . .
H25B H -0.294575 0.244081 0.401769 0.044 Uiso 1 1 calc R U . . .
C26B C -0.1039(2) 0.28344(16) 0.40596(8) 0.0364(5) Uani 1 1 d . . . . .
H26B H -0.116666 0.319903 0.432662 0.044 Uiso 1 1 calc R U . . .
C27B C 0.0207(2) 0.27526(13) 0.38536(7) 0.0282(4) Uani 1 1 d . . . . .
H27B H 0.093292 0.305994 0.398082 0.034 Uiso 1 1 calc R U . . .
C31B C 0.36402(16) 0.05267(11) 0.29012(6) 0.0183(3) Uani 1 1 d . . . . .
C32B C 0.3861(2) -0.01598(12) 0.26060(7) 0.0256(4) Uani 1 1 d . . . . .
H32B H 0.389392 -0.008820 0.226509 0.031 Uiso 1 1 calc R U . . .
C33B C 0.4037(3) -0.09536(13) 0.28033(8) 0.0341(5) Uani 1 1 d . . . . .
H33B H 0.420411 -0.141584 0.259680 0.041 Uiso 1 1 calc R U . . .
C34B C 0.3967(2) -0.10714(14) 0.32992(8) 0.0343(5) Uani 1 1 d . . . . .
H34B H 0.406079 -0.161412 0.343370 0.041 Uiso 1 1 calc R U . . .
C35B C 0.3760(2) -0.03883(14) 0.35955(7) 0.0324(4) Uani 1 1 d . . . . .
H35B H 0.371675 -0.046412 0.393595 0.039 Uiso 1 1 calc R U . . .
C36B C 0.3614(2) 0.04085(13) 0.34021(7) 0.0262(4) Uani 1 1 d . . . . .
H36B H 0.349675 0.087367 0.361101 0.031 Uiso 1 1 calc R U . . .
C41B C 0.48462(17) 0.14601(11) 0.20118(6) 0.0189(3) Uani 1 1 d . . . . .
C42B C 0.5336(2) 0.12411(12) 0.15607(7) 0.0241(4) Uani 1 1 d . . . . .
H42B H 0.477027 0.100174 0.132371 0.029 Uiso 1 1 calc R U . . .
C43B C 0.6669(2) 0.13772(14) 0.14605(7) 0.0282(4) Uani 1 1 d . . . . .
H43B H 0.701511 0.123178 0.115223 0.034 Uiso 1 1 calc R U . . .
C44B C 0.7498(2) 0.17236(14) 0.18072(8) 0.0280(4) Uani 1 1 d . . . . .
H44B H 0.840752 0.181025 0.173418 0.034 Uiso 1 1 calc R U . . .
C45B C 0.70120(19) 0.19459(12) 0.22615(7) 0.0248(4) Uani 1 1 d . . . . .
H45B H 0.758008 0.218568 0.249758 0.030 Uiso 1 1 calc R U . . .
C46B C 0.56797(18) 0.18100(11) 0.23625(6) 0.0202(3) 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
S1A C46A 1.761(2) . ?
S1A C4A 1.8852(18) . ?
O1A C21A 1.212(3) . ?
N1A C41A 1.429(3) . ?
N1A C4A 1.457(2) . ?
N1A C1A 1.487(2) . ?
C1A C11A 1.516(3) . ?
C1A C2A 1.541(3) . ?
C2A C3A 1.546(3) . ?
C3A C21A 1.525(3) . ?
C3A C4A 1.540(2) . ?
C4A C31A 1.525(2) . ?
C11A C12A 1.388(3) . ?
C11A C16A 1.395(3) . ?
C12A C13A 1.388(3) . ?
C13A C14A 1.384(5) . ?
C14A C15A 1.381(4) . ?
C15A C16A 1.387(3) . ?
C21A C22A 1.497(3) . ?
C22A C23A 1.392(3) . ?
C22A C27A 1.398(3) . ?
C23A C24A 1.392(3) . ?
C24A C25A 1.381(4) . ?
C25A C26A 1.381(4) . ?
C26A C27A 1.385(3) . ?
C31A C32A 1.392(3) . ?
C31A C36A 1.397(3) . ?
C32A C33A 1.391(3) . ?
C33A C34A 1.380(3) . ?
C34A C35A 1.387(3) . ?
C35A C36A 1.392(3) . ?
C41A C42A 1.383(3) . ?
C41A C46A 1.396(3) . ?
C42A C43A 1.396(3) . ?
C43A C44A 1.383(4) . ?
C44A C45A 1.386(4) . ?
C45A C46A 1.391(3) . ?
S1B C46B 1.7627(18) . ?
S1B C4B 1.8904(17) . ?
O1B C21B 1.216(2) . ?
N1B C41B 1.422(2) . ?
N1B C4B 1.460(2) . ?
N1B C1B 1.484(2) . ?
C1B C11B 1.516(3) . ?
C1B C2B 1.546(3) . ?
C2B C3B 1.540(3) . ?
C3B C21B 1.520(2) . ?
C3B C4B 1.536(2) . ?
C4B C31B 1.520(2) . ?
C11B C12B 1.385(3) . ?
C11B C16B 1.394(3) . ?
C12B C13B 1.396(3) . ?
C13B C14B 1.380(5) . ?
C14B C15B 1.378(5) . ?
C15B C16B 1.384(4) . ?
C21B C22B 1.498(2) . ?
C22B C23B 1.390(3) . ?
C22B C27B 1.403(3) . ?
C23B C24B 1.389(3) . ?
C24B C25B 1.390(4) . ?
C25B C26B 1.382(4) . ?
C26B C27B 1.387(3) . ?
C31B C32B 1.387(3) . ?
C31B C36B 1.398(3) . ?
C32B C33B 1.395(3) . ?
C33B C34B 1.386(3) . ?
C34B C35B 1.382(3) . ?
C35B C36B 1.391(3) . ?
C41B C42B 1.387(2) . ?
C41B C46B 1.401(2) . ?
C42B C43B 1.391(3) . ?
C43B C44B 1.388(3) . ?
C44B C45B 1.395(3) . ?
C45B C46B 1.391(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
C46A S1A C4A 87.81(8) . . ?
C41A N1A C4A 108.35(14) . . ?
C41A N1A C1A 112.28(15) . . ?
C4A N1A C1A 109.91(13) . . ?
N1A C1A C11A 111.49(14) . . ?
N1A C1A C2A 105.11(15) . . ?
C11A C1A C2A 113.60(16) . . ?
C1A C2A C3A 105.82(15) . . ?
C21A C3A C4A 116.52(15) . . ?
C21A C3A C2A 111.80(15) . . ?
C4A C3A C2A 104.43(15) . . ?
N1A C4A C31A 111.08(14) . . ?
N1A C4A C3A 103.31(13) . . ?
C31A C4A C3A 114.41(15) . . ?
N1A C4A S1A 104.80(12) . . ?
C31A C4A S1A 108.84(11) . . ?
C3A C4A S1A 113.87(12) . . ?
C12A C11A C16A 118.46(18) . . ?
C12A C11A C1A 119.78(18) . . ?
C16A C11A C1A 121.69(17) . . ?
C13A C12A C11A 120.7(2) . . ?
C14A C13A C12A 120.3(2) . . ?
C15A C14A C13A 119.5(2) . . ?
C14A C15A C16A 120.4(2) . . ?
C15A C16A C11A 120.6(2) . . ?
O1A C21A C22A 120.49(18) . . ?
O1A C21A C3A 121.79(18) . . ?
C22A C21A C3A 117.67(16) . . ?
C23A C22A C27A 118.95(19) . . ?
C23A C22A C21A 123.10(19) . . ?
C27A C22A C21A 117.93(19) . . ?
C24A C23A C22A 120.2(2) . . ?
C25A C24A C23A 120.1(2) . . ?
C26A C25A C24A 120.3(2) . . ?
C25A C26A C27A 120.0(2) . . ?
C26A C27A C22A 120.5(2) . . ?
C32A C31A C36A 118.36(17) . . ?
C32A C31A C4A 120.39(16) . . ?
C36A C31A C4A 121.24(16) . . ?
C33A C32A C31A 120.70(18) . . ?
C34A C33A C32A 120.55(19) . . ?
C33A C34A C35A 119.4(2) . . ?
C34A C35A C36A 120.3(2) . . ?
C35A C36A C31A 120.67(19) . . ?
C42A C41A C46A 120.96(19) . . ?
C42A C41A N1A 124.94(18) . . ?
C46A C41A N1A 114.02(16) . . ?
C41A C42A C43A 118.5(2) . . ?
C44A C43A C42A 120.6(2) . . ?
C43A C44A C45A 121.0(2) . . ?
C44A C45A C46A 118.8(2) . . ?
C45A C46A C41A 120.2(2) . . ?
C45A C46A S1A 127.69(17) . . ?
C41A C46A S1A 112.11(15) . . ?
C46B S1B C4B 88.22(8) . . ?
C41B N1B C4B 109.78(13) . . ?
C41B N1B C1B 115.88(14) . . ?
C4B N1B C1B 111.37(13) . . ?
N1B C1B C11B 112.56(15) . . ?
N1B C1B C2B 104.63(14) . . ?
C11B C1B C2B 113.17(15) . . ?
C3B C2B C1B 103.76(15) . . ?
C21B C3B C4B 116.68(14) . . ?
C21B C3B C2B 111.02(15) . . ?
C4B C3B C2B 103.23(14) . . ?
N1B C4B C31B 112.15(14) . . ?
N1B C4B C3B 103.34(13) . . ?
C31B C4B C3B 113.28(14) . . ?
N1B C4B S1B 105.40(11) . . ?
C31B C4B S1B 107.60(11) . . ?
C3B C4B S1B 114.82(12) . . ?
C12B C11B C16B 118.9(2) . . ?
C12B C11B C1B 122.54(19) . . ?
C16B C11B C1B 118.6(2) . . ?
C11B C12B C13B 119.8(3) . . ?
C14B C13B C12B 120.6(3) . . ?
C15B C14B C13B 120.0(2) . . ?
C14B C15B C16B 119.6(3) . . ?
C15B C16B C11B 121.2(3) . . ?
O1B C21B C22B 119.78(16) . . ?
O1B C21B C3B 120.90(16) . . ?
C22B C21B C3B 119.29(15) . . ?
C23B C22B C27B 119.45(17) . . ?
C23B C22B C21B 123.60(17) . . ?
C27B C22B C21B 116.85(17) . . ?
C24B C23B C22B 119.98(19) . . ?
C23B C24B C25B 120.2(2) . . ?
C26B C25B C24B 120.25(19) . . ?
C25B C26B C27B 119.9(2) . . ?
C26B C27B C22B 120.2(2) . . ?
C32B C31B C36B 118.60(17) . . ?
C32B C31B C4B 120.76(16) . . ?
C36B C31B C4B 120.64(16) . . ?
C31B C32B C33B 120.83(18) . . ?
C34B C33B C32B 120.31(19) . . ?
C35B C34B C33B 119.10(19) . . ?
C34B C35B C36B 120.92(19) . . ?
C35B C36B C31B 120.19(18) . . ?
C42B C41B C46B 120.62(17) . . ?
C42B C41B N1B 124.96(16) . . ?
C46B C41B N1B 114.39(15) . . ?
C41B C42B C43B 118.98(18) . . ?
C44B C43B C42B 120.57(18) . . ?
C43B C44B C45B 120.75(18) . . ?
C46B C45B C44B 118.78(18) . . ?
C45B C46B C41B 120.30(16) . . ?
C45B C46B S1B 127.31(14) . . ?
C41B C46B S1B 112.30(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41A N1A C1A C11A 95.70(18) . . . . ?
C4A N1A C1A C11A -143.62(16) . . . . ?
C41A N1A C1A C2A -140.80(16) . . . . ?
C4A N1A C1A C2A -20.12(19) . . . . ?
N1A C1A C2A C3A -1.4(2) . . . . ?
C11A C1A C2A C3A 120.71(17) . . . . ?
C1A C2A C3A C21A 147.54(16) . . . . ?
C1A C2A C3A C4A 20.7(2) . . . . ?
C41A N1A C4A C31A -80.70(17) . . . . ?
C1A N1A C4A C31A 156.28(14) . . . . ?
C41A N1A C4A C3A 156.19(14) . . . . ?
C1A N1A C4A C3A 33.17(18) . . . . ?
C41A N1A C4A S1A 36.68(15) . . . . ?
C1A N1A C4A S1A -86.34(14) . . . . ?
C21A C3A C4A N1A -156.30(16) . . . . ?
C2A C3A C4A N1A -32.45(18) . . . . ?
C21A C3A C4A C31A 82.8(2) . . . . ?
C2A C3A C4A C31A -153.33(15) . . . . ?
C21A C3A C4A S1A -43.2(2) . . . . ?
C2A C3A C4A S1A 80.61(15) . . . . ?
C46A S1A C4A N1A -30.70(12) . . . . ?
C46A S1A C4A C31A 88.20(13) . . . . ?
C46A S1A C4A C3A -142.87(14) . . . . ?
N1A C1A C11A C12A -154.54(18) . . . . ?
C2A C1A C11A C12A 86.9(2) . . . . ?
N1A C1A C11A C16A 28.6(3) . . . . ?
C2A C1A C11A C16A -89.9(2) . . . . ?
C16A C11A C12A C13A 0.9(3) . . . . ?
C1A C11A C12A C13A -176.0(2) . . . . ?
C11A C12A C13A C14A -0.8(4) . . . . ?
C12A C13A C14A C15A 0.4(4) . . . . ?
C13A C14A C15A C16A -0.3(4) . . . . ?
C14A C15A C16A C11A 0.4(4) . . . . ?
C12A C11A C16A C15A -0.7(3) . . . . ?
C1A C11A C16A C15A 176.2(2) . . . . ?
C4A C3A C21A O1A 2.3(3) . . . . ?
C2A C3A C21A O1A -117.6(2) . . . . ?
C4A C3A C21A C22A 179.65(17) . . . . ?
C2A C3A C21A C22A 59.7(2) . . . . ?
O1A C21A C22A C23A -160.5(2) . . . . ?
C3A C21A C22A C23A 22.2(3) . . . . ?
O1A C21A C22A C27A 20.8(3) . . . . ?
C3A C21A C22A C27A -156.52(19) . . . . ?
C27A C22A C23A C24A 0.4(3) . . . . ?
C21A C22A C23A C24A -178.3(2) . . . . ?
C22A C23A C24A C25A 1.5(4) . . . . ?
C23A C24A C25A C26A -2.0(4) . . . . ?
C24A C25A C26A C27A 0.5(4) . . . . ?
C25A C26A C27A C22A 1.4(4) . . . . ?
C23A C22A C27A C26A -1.8(3) . . . . ?
C21A C22A C27A C26A 176.9(2) . . . . ?
N1A C4A C31A C32A -18.3(2) . . . . ?
C3A C4A C31A C32A 98.20(19) . . . . ?
S1A C4A C31A C32A -133.16(15) . . . . ?
N1A C4A C31A C36A 162.50(17) . . . . ?
C3A C4A C31A C36A -81.0(2) . . . . ?
S1A C4A C31A C36A 47.6(2) . . . . ?
C36A C31A C32A C33A 1.1(3) . . . . ?
C4A C31A C32A C33A -178.09(17) . . . . ?
C31A C32A C33A C34A 0.1(3) . . . . ?
C32A C33A C34A C35A -1.2(3) . . . . ?
C33A C34A C35A C36A 0.9(3) . . . . ?
C34A C35A C36A C31A 0.4(3) . . . . ?
C32A C31A C36A C35A -1.4(3) . . . . ?
C4A C31A C36A C35A 177.81(18) . . . . ?
C4A N1A C41A C42A 157.20(18) . . . . ?
C1A N1A C41A C42A -81.2(2) . . . . ?
C4A N1A C41A C46A -26.1(2) . . . . ?
C1A N1A C41A C46A 95.50(19) . . . . ?
C46A C41A C42A C43A 0.2(3) . . . . ?
N1A C41A C42A C43A 176.71(18) . . . . ?
C41A C42A C43A C44A 1.2(3) . . . . ?
C42A C43A C44A C45A -1.4(3) . . . . ?
C43A C44A C45A C46A 0.1(3) . . . . ?
C44A C45A C46A C41A 1.4(3) . . . . ?
C44A C45A C46A S1A -178.09(17) . . . . ?
C42A C41A C46A C45A -1.5(3) . . . . ?
N1A C41A C46A C45A -178.38(17) . . . . ?
C42A C41A C46A S1A 178.03(15) . . . . ?
N1A C41A C46A S1A 1.1(2) . . . . ?
C4A S1A C46A C45A -163.13(19) . . . . ?
C4A S1A C46A C41A 17.38(15) . . . . ?
C41B N1B C1B C11B 109.23(17) . . . . ?
C4B N1B C1B C11B -124.34(15) . . . . ?
C41B N1B C1B C2B -127.49(16) . . . . ?
C4B N1B C1B C2B -1.06(19) . . . . ?
N1B C1B C2B C3B -21.34(19) . . . . ?
C11B C1B C2B C3B 101.55(18) . . . . ?
C1B C2B C3B C21B 160.80(15) . . . . ?
C1B C2B C3B C4B 35.04(18) . . . . ?
C41B N1B C4B C31B -84.90(17) . . . . ?
C1B N1B C4B C31B 145.39(14) . . . . ?
C41B N1B C4B C3B 152.74(14) . . . . ?
C1B N1B C4B C3B 23.03(18) . . . . ?
C41B N1B C4B S1B 31.89(15) . . . . ?
C1B N1B C4B S1B -97.82(13) . . . . ?
C21B C3B C4B N1B -157.57(15) . . . . ?
C2B C3B C4B N1B -35.53(17) . . . . ?
C21B C3B C4B C31B 80.83(19) . . . . ?
C2B C3B C4B C31B -157.12(14) . . . . ?
C21B C3B C4B S1B -43.34(19) . . . . ?
C2B C3B C4B S1B 78.70(15) . . . . ?
C46B S1B C4B N1B -27.50(12) . . . . ?
C46B S1B C4B C31B 92.35(12) . . . . ?
C46B S1B C4B C3B -140.52(13) . . . . ?
N1B C1B C11B C12B 21.7(2) . . . . ?
C2B C1B C11B C12B -96.7(2) . . . . ?
N1B C1B C11B C16B -159.54(16) . . . . ?
C2B C1B C11B C16B 82.1(2) . . . . ?
C16B C11B C12B C13B 0.4(3) . . . . ?
C1B C11B C12B C13B 179.2(2) . . . . ?
C11B C12B C13B C14B 0.4(4) . . . . ?
C12B C13B C14B C15B -0.7(4) . . . . ?
C13B C14B C15B C16B 0.3(4) . . . . ?
C14B C15B C16B C11B 0.5(4) . . . . ?
C12B C11B C16B C15B -0.8(3) . . . . ?
C1B C11B C16B C15B -179.63(19) . . . . ?
C4B C3B C21B O1B 22.2(3) . . . . ?
C2B C3B C21B O1B -95.7(2) . . . . ?
C4B C3B C21B C22B -159.83(15) . . . . ?
C2B C3B C21B C22B 82.3(2) . . . . ?
O1B C21B C22B C23B -163.85(19) . . . . ?
C3B C21B C22B C23B 18.2(3) . . . . ?
O1B C21B C22B C27B 12.7(3) . . . . ?
C3B C21B C22B C27B -165.33(17) . . . . ?
C27B C22B C23B C24B -0.5(3) . . . . ?
C21B C22B C23B C24B 175.93(18) . . . . ?
C22B C23B C24B C25B 0.7(3) . . . . ?
C23B C24B C25B C26B -0.4(3) . . . . ?
C24B C25B C26B C27B -0.1(3) . . . . ?
C25B C26B C27B C22B 0.3(3) . . . . ?
C23B C22B C27B C26B 0.0(3) . . . . ?
C21B C22B C27B C26B -176.64(18) . . . . ?
N1B C4B C31B C32B -1.5(2) . . . . ?
C3B C4B C31B C32B 115.04(18) . . . . ?
S1B C4B C31B C32B -116.94(16) . . . . ?
N1B C4B C31B C36B 179.18(16) . . . . ?
C3B C4B C31B C36B -64.3(2) . . . . ?
S1B C4B C31B C36B 63.71(19) . . . . ?
C36B C31B C32B C33B 0.9(3) . . . . ?
C4B C31B C32B C33B -178.50(19) . . . . ?
C31B C32B C33B C34B 1.2(4) . . . . ?
C32B C33B C34B C35B -1.8(4) . . . . ?
C33B C34B C35B C36B 0.4(4) . . . . ?
C34B C35B C36B C31B 1.7(3) . . . . ?
C32B C31B C36B C35B -2.3(3) . . . . ?
C4B C31B C36B C35B 177.06(18) . . . . ?
C4B N1B C41B C42B 160.44(17) . . . . ?
C1B N1B C41B C42B -72.3(2) . . . . ?
C4B N1B C41B C46B -21.3(2) . . . . ?
C1B N1B C41B C46B 105.93(17) . . . . ?
C46B C41B C42B C43B -0.3(3) . . . . ?
N1B C41B C42B C43B 177.90(17) . . . . ?
C41B C42B C43B C44B 0.3(3) . . . . ?
C42B C43B C44B C45B -0.3(3) . . . . ?
C43B C44B C45B C46B 0.3(3) . . . . ?
C44B C45B C46B C41B -0.3(3) . . . . ?
C44B C45B C46B S1B -176.59(15) . . . . ?
C42B C41B C46B C45B 0.3(3) . . . . ?
N1B C41B C46B C45B -178.05(16) . . . . ?
C42B C41B C46B S1B 177.08(14) . . . . ?
N1B C41B C46B S1B -1.26(19) . . . . ?
C4B S1B C46B C45B -166.59(18) . . . . ?
C4B S1B C46B C41B 16.90(13) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ether, PE'
