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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1838711'
loop_
_audit_author_name
_audit_author_address
'Jian Huang'
;SCUT
China
;
_audit_update_record             
;
2018-04-21 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H21 N O S'
_chemical_formula_sum            'C35 H21 N O S'
_chemical_formula_weight         503.59

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   18.1738(15)
_cell_length_b                   11.7952(10)
_cell_length_c                   11.7756(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.034(3)
_cell_angle_gamma                90.00
_cell_volume                     2477.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    3582
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.35

_exptl_crystal_description       column
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12904
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4477
_reflns_number_gt                3069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0682P)²+3.8675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4477
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38238(19) 1.0199(3) 0.7789(3) 0.0198(8) Uani 1 1 d . . .
C2 C 0.4304(2) 0.9497(3) 0.8555(3) 0.0270(9) Uani 1 1 d . . .
H2 H 0.4111 0.9076 0.9120 0.032 Uiso 1 1 calc R . .
C3 C 0.5054(2) 0.9408(3) 0.8504(3) 0.0277(9) Uani 1 1 d . . .
H3 H 0.5375 0.8964 0.9063 0.033 Uiso 1 1 calc R . .
C4 C 0.5344(2) 0.9961(3) 0.7642(3) 0.0210(8) Uani 1 1 d . . .
C5 C 0.6117(2) 0.9854(3) 0.7543(4) 0.0282(9) Uani 1 1 d . . .
H5 H 0.6442 0.9401 0.8088 0.034 Uiso 1 1 calc R . .
C6 C 0.6392(2) 1.0378(3) 0.6700(3) 0.0276(9) Uani 1 1 d . . .
H6 H 0.6908 1.0297 0.6671 0.033 Uiso 1 1 calc R . .
C7 C 0.5923(2) 1.1054(3) 0.5846(3) 0.0232(8) Uani 1 1 d . . .
C8 C 0.6191(2) 1.1601(3) 0.4954(3) 0.0283(9) Uani 1 1 d . . .
H8 H 0.6706 1.1540 0.4911 0.034 Uiso 1 1 calc R . .
C9 C 0.5718(2) 1.2229(3) 0.4134(3) 0.0286(9) Uani 1 1 d . . .
H9 H 0.5910 1.2593 0.3532 0.034 Uiso 1 1 calc R . .
C10 C 0.4964(2) 1.2333(3) 0.4182(3) 0.0271(9) Uani 1 1 d . . .
H10 H 0.4643 1.2761 0.3606 0.033 Uiso 1 1 calc R . .
C11 C 0.4669(2) 1.1818(3) 0.5064(3) 0.0212(8) Uani 1 1 d . . .
C12 C 0.3900(2) 1.1941(3) 0.5176(3) 0.0235(8) Uani 1 1 d . . .
H12 H 0.3568 1.2361 0.4607 0.028 Uiso 1 1 calc R . .
C13 C 0.3634(2) 1.1483(3) 0.6057(3) 0.0216(8) Uani 1 1 d . . .
H13 H 0.3130 1.1627 0.6126 0.026 Uiso 1 1 calc R . .
C14 C 0.40974(19) 1.0773(3) 0.6904(3) 0.0180(8) Uani 1 1 d . . .
C15 C 0.48590(19) 1.0639(3) 0.6811(3) 0.0195(8) Uani 1 1 d . . .
C16 C 0.5149(2) 1.1169(3) 0.5913(3) 0.0199(8) Uani 1 1 d . . .
C17 C 0.3051(2) 1.0365(3) 0.8023(3) 0.0217(8) Uani 1 1 d . . .
C18 C 0.16812(19) 0.7477(3) 0.8440(3) 0.0205(8) Uani 1 1 d . . .
C19 C 0.2173(2) 0.7446(3) 0.7670(3) 0.0217(8) Uani 1 1 d . . .
H19 H 0.2187 0.6794 0.7201 0.026 Uiso 1 1 calc R . .
C20 C 0.2642(2) 0.8354(3) 0.7579(3) 0.0214(8) Uani 1 1 d . . .
H20 H 0.2992 0.8300 0.7077 0.026 Uiso 1 1 calc R . .
C21 C 0.26085(19) 0.9343(3) 0.8210(3) 0.0205(8) Uani 1 1 d . . .
C22 C 0.2117(2) 0.9372(3) 0.8982(3) 0.0271(9) Uani 1 1 d . . .
H22 H 0.2089 1.0036 0.9429 0.032 Uiso 1 1 calc R . .
C23 C 0.1672(2) 0.8455(3) 0.9112(3) 0.0262(9) Uani 1 1 d . . .
H23 H 0.1354 0.8486 0.9664 0.031 Uiso 1 1 calc R . .
C24 C 0.1647(2) 0.4615(3) 0.8682(4) 0.0263(9) Uani 1 1 d . . .
C25 C 0.1787(2) 0.3598(3) 0.8164(4) 0.0349(10) Uani 1 1 d . . .
H25 H 0.2019 0.2990 0.8627 0.042 Uiso 1 1 calc R . .
C26 C 0.1592(2) 0.3471(4) 0.6982(4) 0.0404(11) Uani 1 1 d . . .
H26 H 0.1707 0.2786 0.6630 0.048 Uiso 1 1 calc R . .
C27 C 0.1225(3) 0.4341(4) 0.6300(4) 0.0387(11) Uani 1 1 d . . .
H27 H 0.1073 0.4239 0.5489 0.046 Uiso 1 1 calc R . .
C28 C 0.1083(2) 0.5360(3) 0.6813(4) 0.0298(9) Uani 1 1 d . . .
H28 H 0.0833 0.5956 0.6350 0.036 Uiso 1 1 calc R . .
C29 C 0.1307(2) 0.5507(3) 0.7995(3) 0.0246(9) Uani 1 1 d . . .
C30 C 0.0841(2) 0.6465(3) 0.9509(3) 0.0227(8) Uani 1 1 d . . .
C31 C 0.0220(2) 0.7120(3) 0.9608(4) 0.0286(9) Uani 1 1 d . . .
H31 H 0.0019 0.7640 0.9013 0.034 Uiso 1 1 calc R . .
C32 C -0.0106(2) 0.7013(3) 1.0571(4) 0.0304(10) Uani 1 1 d . . .
H32 H -0.0521 0.7477 1.0648 0.037 Uiso 1 1 calc R . .
C33 C 0.0170(2) 0.6235(4) 1.1425(4) 0.0313(10) Uani 1 1 d . . .
H33 H -0.0052 0.6170 1.2090 0.038 Uiso 1 1 calc R . .
C34 C 0.0767(2) 0.5552(3) 1.1309(3) 0.0292(9) Uani 1 1 d . . .
H34 H 0.0952 0.5009 1.1889 0.035 Uiso 1 1 calc R . .
C35 C 0.10972(19) 0.5658(3) 1.0352(3) 0.0229(8) Uani 1 1 d . . .
N1 N 0.11956(17) 0.6561(2) 0.8526(3) 0.0242(7) Uani 1 1 d . . .
O1 O 0.27956(15) 1.1313(2) 0.8102(3) 0.0331(7) Uani 1 1 d . . .
S1 S 0.18661(5) 0.47927(9) 1.01942(10) 0.0330(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
C1 C2 1.400(5) . ?
C1 C14 1.410(5) . ?
C1 C17 1.495(5) . ?
C2 C3 1.379(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C15 1.430(5) . ?
C4 C5 1.436(5) . ?
C5 C6 1.345(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.430(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(5) . ?
C7 C16 1.430(5) . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C16 1.419(5) . ?
C11 C12 1.438(5) . ?
C12 C13 1.339(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.443(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(5) . ?
C15 C16 1.414(5) . ?
C17 O1 1.221(4) . ?
C17 C21 1.489(5) . ?
C18 C19 1.389(5) . ?
C18 C23 1.400(5) . ?
C18 N1 1.411(4) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 C29 1.397(5) . ?
C24 S1 1.761(4) . ?
C25 C26 1.378(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 N1 1.423(5) . ?
C30 C35 1.390(5) . ?
C30 C31 1.392(5) . ?
C30 N1 1.432(5) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 S1 1.769(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C14 119.7(3) . . ?
C2 C1 C17 116.8(3) . . ?
C14 C1 C17 123.4(3) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C15 119.3(3) . . ?
C3 C4 C5 122.1(3) . . ?
C15 C4 C5 118.6(3) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C16 119.1(4) . . ?
C8 C7 C6 122.6(4) . . ?
C16 C7 C6 118.3(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C16 119.2(3) . . ?
C10 C11 C12 122.9(3) . . ?
C16 C11 C12 117.9(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C1 C14 C15 119.4(3) . . ?
C1 C14 C13 123.2(3) . . ?
C15 C14 C13 117.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 C4 119.3(3) . . ?
C14 C15 C4 119.5(3) . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 C7 120.7(3) . . ?
C11 C16 C7 119.4(3) . . ?
O1 C17 C21 120.4(3) . . ?
O1 C17 C1 121.2(3) . . ?
C21 C17 C1 118.3(3) . . ?
C19 C18 C23 118.0(3) . . ?
C19 C18 N1 121.0(3) . . ?
C23 C18 N1 121.0(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.0(3) . . ?
C20 C21 C17 121.4(3) . . ?
C22 C21 C17 120.5(3) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 119.6(4) . . ?
C25 C24 S1 121.4(3) . . ?
C29 C24 S1 119.0(3) . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.0(4) . . ?
C28 C29 N1 120.8(4) . . ?
C24 C29 N1 119.2(4) . . ?
C35 C30 C31 119.1(4) . . ?
C35 C30 N1 119.4(3) . . ?
C31 C30 N1 121.5(3) . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.5(4) . . ?
C34 C35 S1 120.6(3) . . ?
C30 C35 S1 118.9(3) . . ?
C18 N1 C29 119.6(3) . . ?
C18 N1 C30 120.1(3) . . ?
C29 N1 C30 114.2(3) . . ?
C24 S1 C35 98.34(17) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838713'
loop_
_audit_author_name
_audit_author_address
'Jian Huang'
;SCUT
China
;
_audit_update_record             
;
2018-04-21 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H21 N O S'
_chemical_formula_sum            'C35 H21 N O S'
_chemical_formula_weight         503.59

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   17.840(3)
_cell_length_b                   11.7145(16)
_cell_length_c                   11.7425(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.217(6)
_cell_angle_gamma                90.00
_cell_volume                     2428.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3546
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      24.70

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13784
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         24.50
_reflns_number_total             3983
_reflns_number_gt                2694
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0992P)²+5.7031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3983
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1245(3) -0.0173(5) 0.2807(5) 0.0200(12) Uani 1 1 d . . .
C2 C 0.0798(3) 0.0771(5) 0.2453(5) 0.0232(13) Uani 1 1 d . . .
H2 H 0.1001 0.1360 0.2032 0.028 Uiso 1 1 calc R . .
C3 C 0.0065(3) 0.0872(5) 0.2698(5) 0.0248(13) Uani 1 1 d . . .
H3 H -0.0222 0.1535 0.2460 0.030 Uiso 1 1 calc R . .
C4 C -0.0251(3) 0.0028(5) 0.3280(5) 0.0220(12) Uani 1 1 d . . .
C5 C -0.1030(3) 0.0062(5) 0.3467(5) 0.0292(14) Uani 1 1 d . . .
H5 H -0.1334 0.0697 0.3191 0.035 Uiso 1 1 calc R . .
C6 C -0.1335(3) -0.0769(5) 0.4014(5) 0.0304(14) Uani 1 1 d . . .
H6 H -0.1857 -0.0727 0.4094 0.036 Uiso 1 1 calc R . .
C7 C -0.0902(3) -0.1727(5) 0.4487(5) 0.0289(14) Uani 1 1 d . . .
C8 C -0.1202(4) -0.2607(5) 0.5068(5) 0.0319(15) Uani 1 1 d . . .
H8 H -0.1729 -0.2611 0.5121 0.038 Uiso 1 1 calc R . .
C9 C -0.0749(4) -0.3480(6) 0.5573(5) 0.0347(16) Uani 1 1 d . . .
H9 H -0.0962 -0.4059 0.5994 0.042 Uiso 1 1 calc R . .
C10 C 0.0003(4) -0.3512(5) 0.5467(5) 0.0315(15) Uani 1 1 d . . .
H10 H 0.0308 -0.4114 0.5824 0.038 Uiso 1 1 calc R . .
C11 C 0.0337(3) -0.2676(5) 0.4844(5) 0.0279(14) Uani 1 1 d . . .
C12 C 0.1106(3) -0.2722(5) 0.4658(5) 0.0277(14) Uani 1 1 d . . .
H12 H 0.1423 -0.3314 0.5009 0.033 Uiso 1 1 calc R . .
C13 C 0.1396(3) -0.1950(5) 0.3999(5) 0.0245(13) Uani 1 1 d . . .
H13 H 0.1908 -0.2028 0.3872 0.029 Uiso 1 1 calc R . .
C14 C 0.0955(3) -0.1008(4) 0.3478(4) 0.0178(12) Uani 1 1 d . . .
C15 C 0.0191(3) -0.0913(5) 0.3705(4) 0.0193(12) Uani 1 1 d . . .
C16 C -0.0115(3) -0.1770(5) 0.4353(4) 0.0231(13) Uani 1 1 d . . .
C17 C 0.1967(3) -0.0298(5) 0.2340(4) 0.0204(12) Uani 1 1 d . . .
C18 C 0.3319(3) 0.2596(5) 0.1731(5) 0.0197(12) Uani 1 1 d . . .
C19 C 0.2862(3) 0.2614(5) 0.2610(5) 0.0227(12) Uani 1 1 d . . .
H19 H 0.2861 0.3267 0.3090 0.027 Uiso 1 1 calc R . .
C20 C 0.2419(3) 0.1697(5) 0.2778(5) 0.0212(12) Uani 1 1 d . . .
H20 H 0.2106 0.1734 0.3366 0.025 Uiso 1 1 calc R . .
C21 C 0.2411(3) 0.0717(5) 0.2124(5) 0.0207(12) Uani 1 1 d . . .
C22 C 0.2857(3) 0.0709(5) 0.1249(5) 0.0223(12) Uani 1 1 d . . .
H22 H 0.2859 0.0049 0.0780 0.027 Uiso 1 1 calc R . .
C23 C 0.3295(3) 0.1629(5) 0.1042(5) 0.0233(13) Uani 1 1 d . . .
H23 H 0.3584 0.1604 0.0423 0.028 Uiso 1 1 calc R . .
C24 C 0.3358(3) 0.5495(5) 0.1481(5) 0.0249(13) Uani 1 1 d . . .
C25 C 0.3241(3) 0.6514(5) 0.2038(6) 0.0363(16) Uani 1 1 d . . .
H25 H 0.3021 0.7146 0.1606 0.044 Uiso 1 1 calc R . .
C26 C 0.3439(4) 0.6610(5) 0.3198(6) 0.0371(16) Uani 1 1 d . . .
H26 H 0.3331 0.7295 0.3576 0.045 Uiso 1 1 calc R . .
C27 C 0.3794(4) 0.5719(6) 0.3826(6) 0.0362(16) Uani 1 1 d . . .
H27 H 0.3946 0.5797 0.4632 0.043 Uiso 1 1 calc R . .
C28 C 0.3928(3) 0.4714(5) 0.3275(5) 0.0264(13) Uani 1 1 d . . .
H28 H 0.4189 0.4108 0.3698 0.032 Uiso 1 1 calc R . .
C29 C 0.3687(3) 0.4587(5) 0.2124(5) 0.0219(12) Uani 1 1 d . . .
C30 C 0.4123(3) 0.3615(4) 0.0539(5) 0.0204(12) Uani 1 1 d . . .
C31 C 0.4726(3) 0.2923(5) 0.0361(5) 0.0276(14) Uani 1 1 d . . .
H31 H 0.4927 0.2391 0.0935 0.033 Uiso 1 1 calc R . .
C32 C 0.5034(3) 0.3005(5) -0.0643(5) 0.0302(14) Uani 1 1 d . . .
H32 H 0.5427 0.2500 -0.0780 0.036 Uiso 1 1 calc R . .
C33 C 0.4773(3) 0.3819(5) -0.1456(5) 0.0304(15) Uani 1 1 d . . .
H33 H 0.4986 0.3871 -0.2151 0.036 Uiso 1 1 calc R . .
C34 C 0.4202(3) 0.4558(5) -0.1255(5) 0.0273(13) Uani 1 1 d . . .
H34 H 0.4035 0.5138 -0.1798 0.033 Uiso 1 1 calc R . .
C35 C 0.3875(3) 0.4452(5) -0.0264(5) 0.0223(12) Uani 1 1 d . . .
N1 N 0.3782(3) 0.3530(4) 0.1551(4) 0.0222(11) Uani 1 1 d . . .
O1 O 0.2194(2) -0.1246(3) 0.2101(4) 0.0310(10) Uani 1 1 d . . .
S1 S 0.31362(8) 0.53703(14) -0.00139(13) 0.0304(4) 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
C1 C2 1.392(8) . ?
C1 C14 1.401(7) . ?
C1 C17 1.478(7) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(8) . ?
C3 H3 0.9500 . ?
C4 C15 1.405(8) . ?
C4 C5 1.439(8) . ?
C5 C6 1.325(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(8) . ?
C7 C16 1.436(8) . ?
C8 C9 1.383(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.405(8) . ?
C11 C12 1.422(8) . ?
C12 C13 1.341(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.440(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.431(7) . ?
C15 C16 1.414(8) . ?
C17 O1 1.228(6) . ?
C17 C21 1.470(7) . ?
C18 C23 1.389(8) . ?
C18 C19 1.404(8) . ?
C18 N1 1.406(7) . ?
C19 C20 1.364(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(8) . ?
C22 C23 1.373(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.385(8) . ?
C24 C25 1.391(8) . ?
C24 S1 1.750(6) . ?
C25 C26 1.363(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(8) . ?
C28 H28 0.9500 . ?
C29 N1 1.431(7) . ?
C30 C31 1.387(8) . ?
C30 C35 1.389(8) . ?
C30 N1 1.414(7) . ?
C31 C32 1.372(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9500 . ?
C35 S1 1.758(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C14 118.8(5) . . ?
C2 C1 C17 117.4(5) . . ?
C14 C1 C17 123.4(5) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C15 119.7(5) . . ?
C3 C4 C5 122.1(5) . . ?
C15 C4 C5 118.2(5) . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 123.3(6) . . ?
C8 C7 C16 118.8(6) . . ?
C6 C7 C16 117.9(5) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C16 118.7(6) . . ?
C10 C11 C12 122.9(6) . . ?
C16 C11 C12 118.3(5) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 122.0(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C1 C14 C15 119.3(5) . . ?
C1 C14 C13 123.4(5) . . ?
C15 C14 C13 117.2(5) . . ?
C4 C15 C16 120.6(5) . . ?
C4 C15 C14 119.7(5) . . ?
C16 C15 C14 119.7(5) . . ?
C11 C16 C15 121.0(5) . . ?
C11 C16 C7 119.6(5) . . ?
C15 C16 C7 119.5(5) . . ?
O1 C17 C21 119.2(5) . . ?
O1 C17 C1 120.5(5) . . ?
C21 C17 C1 120.2(5) . . ?
C23 C18 C19 117.9(5) . . ?
C23 C18 N1 121.1(5) . . ?
C19 C18 N1 120.9(5) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 122.4(5) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 117.1(5) . . ?
C20 C21 C17 122.7(5) . . ?
C22 C21 C17 120.2(5) . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C29 C24 C25 118.9(6) . . ?
C29 C24 S1 120.0(4) . . ?
C25 C24 S1 121.0(5) . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 120.3(5) . . ?
C28 C29 N1 121.1(5) . . ?
C24 C29 N1 118.6(5) . . ?
C31 C30 C35 119.3(5) . . ?
C31 C30 N1 121.5(5) . . ?
C35 C30 N1 119.1(5) . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 120.3(5) . . ?
C34 C35 S1 120.2(4) . . ?
C30 C35 S1 119.5(4) . . ?
C18 N1 C30 120.9(4) . . ?
C18 N1 C29 119.4(4) . . ?
C30 N1 C29 115.4(4) . . ?
C24 S1 C35 98.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.084
