# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_171227_bzw_7602
_database_code_depnum_ccdc_archive 'CCDC 1850544'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 N4 S'
_chemical_formula_sum            'C25 H16 N4 S'
_chemical_formula_weight         404.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.4455(5)
_cell_length_b                   11.5324(8)
_cell_length_c                   13.9706(10)
_cell_angle_alpha                96.465(6)
_cell_angle_beta                 93.121(6)
_cell_angle_gamma                90.160(6)
_cell_volume                     1030.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1794
_cell_measurement_theta_min      3.1590
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.165
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00   38.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000    0.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0707991000
_diffrn_orient_matrix_UB_12      -0.0138023000
_diffrn_orient_matrix_UB_13      0.0342535000
_diffrn_orient_matrix_UB_21      0.0813795000
_diffrn_orient_matrix_UB_22      0.0054562000
_diffrn_orient_matrix_UB_23      0.0365399000
_diffrn_orient_matrix_UB_31      -0.0226275000
_diffrn_orient_matrix_UB_32      0.0600953000
_diffrn_orient_matrix_UB_33      0.0105011000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2578
_reflns_number_total             3748
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+0.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20),
 C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.31534(10) 0.09757(6) 0.84913(5) 0.0721(3) Uani 1 1 d . . . . .
N1 N 1.1400(3) 0.06229(16) 0.76486(15) 0.0635(5) Uani 1 1 d . . . . .
N2 N 1.2259(3) 0.21795(18) 0.89878(15) 0.0674(6) Uani 1 1 d . . . . .
N3 N -0.2143(4) 0.95179(19) 0.90534(17) 0.0790(7) Uani 1 1 d . . . . .
N4 N -0.3971(3) 0.26244(18) 0.39012(14) 0.0714(6) Uani 1 1 d . . . . .
C1 C 0.9969(3) 0.14785(18) 0.77231(15) 0.0497(5) Uani 1 1 d . . . . .
C2 C 1.0468(3) 0.23668(18) 0.84929(15) 0.0518(6) Uani 1 1 d . . . . .
C3 C 0.9112(4) 0.33140(19) 0.86663(16) 0.0572(6) Uani 1 1 d . . . . .
H3 H 0.942900 0.390073 0.916636 0.069 Uiso 1 1 calc R . . . .
C4 C 0.7338(3) 0.33677(17) 0.81001(16) 0.0503(5) Uani 1 1 d . . . . .
C5 C 0.6844(3) 0.24651(17) 0.73097(15) 0.0479(5) Uani 1 1 d . . . . .
C6 C 0.8155(3) 0.15428(18) 0.71382(16) 0.0524(6) Uani 1 1 d . . . . .
H6 H 0.783911 0.096098 0.663414 0.063 Uiso 1 1 calc R . . . .
C7 C 0.5928(4) 0.43125(19) 0.82793(17) 0.0584(6) Uani 1 1 d . . . . .
C8 C 0.4769(4) 0.51075(18) 0.84406(17) 0.0604(6) Uani 1 1 d . . . . .
C9 C 0.3319(4) 0.60431(18) 0.85937(16) 0.0533(6) Uani 1 1 d . . . . .
C10 C 0.3832(4) 0.70314(19) 0.92138(17) 0.0614(6) Uani 1 1 d . . . . .
H10 H 0.511943 0.708768 0.955045 0.074 Uiso 1 1 calc R . . . .
C11 C 0.2442(4) 0.79369(19) 0.93365(17) 0.0625(6) Uani 1 1 d . . . . .
H11 H 0.280465 0.860402 0.975022 0.075 Uiso 1 1 calc R . . . .
C12 C 0.0531(4) 0.78598(18) 0.88532(16) 0.0525(6) Uani 1 1 d . . . . .
C13 C -0.0001(4) 0.6864(2) 0.8246(2) 0.0745(8) Uani 1 1 d . . . . .
H13 H -0.130061 0.680019 0.792096 0.089 Uiso 1 1 calc R . . . .
C14 C 0.1387(4) 0.5969(2) 0.8123(2) 0.0746(8) Uani 1 1 d . . . . .
H14 H 0.101423 0.529910 0.771427 0.090 Uiso 1 1 calc R . . . .
C15 C -0.0946(4) 0.8792(2) 0.89690(18) 0.0601(6) Uani 1 1 d . . . . .
C16 C 0.4977(4) 0.25392(19) 0.67215(17) 0.0553(6) Uani 1 1 d . . . . .
C17 C 0.3434(4) 0.2552(2) 0.62180(17) 0.0577(6) Uani 1 1 d . . . . .
C18 C 0.1572(3) 0.25770(19) 0.56201(16) 0.0546(6) Uani 1 1 d . . . . .
C19 C 0.0290(4) 0.3547(2) 0.56652(17) 0.0593(6) Uani 1 1 d . . . . .
H19 H 0.066081 0.419916 0.609453 0.071 Uiso 1 1 calc R . . . .
C20 C -0.1492(4) 0.35681(19) 0.50988(16) 0.0590(6) Uani 1 1 d . . . . .
H20 H -0.229756 0.423799 0.514738 0.071 Uiso 1 1 calc R . . . .
C21 C -0.2147(4) 0.26142(19) 0.44474(15) 0.0535(6) Uani 1 1 d . . . . .
C22 C -0.0844(4) 0.1637(2) 0.43919(17) 0.0620(6) Uani 1 1 d . . . . .
H22 H -0.120841 0.098511 0.396012 0.074 Uiso 1 1 calc R . . . .
C23 C 0.0949(4) 0.1625(2) 0.49610(17) 0.0615(6) Uani 1 1 d . . . . .
H23 H 0.177523 0.096366 0.490694 0.074 Uiso 1 1 calc R . . . .
C24 C -0.5228(4) 0.3667(2) 0.3934(2) 0.0769(8) Uani 1 1 d . . . . .
H24A H -0.565795 0.386878 0.457833 0.115 Uiso 1 1 calc GR . . . .
H24B H -0.643063 0.352575 0.349986 0.115 Uiso 1 1 calc GR . . . .
H24C H -0.442617 0.429850 0.374560 0.115 Uiso 1 1 calc GR . . . .
C25 C -0.4664(4) 0.1631(3) 0.3247(2) 0.0855(9) Uani 1 1 d . . . . .
H25A H -0.378342 0.153669 0.271128 0.128 Uiso 1 1 calc GR . . . .
H25B H -0.606868 0.174943 0.301584 0.128 Uiso 1 1 calc GR . . . .
H25C H -0.460139 0.094388 0.357587 0.128 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.604(2) . ?
S1 N2 1.604(2) . ?
N1 C1 1.352(3) . ?
N2 C2 1.344(3) . ?
N3 C15 1.141(3) . ?
N4 C21 1.368(3) . ?
N4 C24 1.450(3) . ?
N4 C25 1.437(3) . ?
C1 C2 1.422(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.409(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(3) . ?
C4 C5 1.451(3) . ?
C4 C7 1.430(3) . ?
C5 C6 1.368(3) . ?
C5 C16 1.428(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.194(3) . ?
C8 C9 1.435(3) . ?
C9 C10 1.380(3) . ?
C9 C14 1.374(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(3) . ?
C12 C13 1.379(3) . ?
C12 C15 1.440(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(3) . ?
C14 H14 0.9300 . ?
C16 C17 1.188(3) . ?
C17 C18 1.427(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.394(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(3) . ?
C21 C22 1.405(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
N2 S1 N1 101.31(10) . . ?
C1 N1 S1 106.16(15) . . ?
C2 N2 S1 106.27(16) . . ?
C21 N4 C24 120.56(19) . . ?
C21 N4 C25 121.7(2) . . ?
C25 N4 C24 117.7(2) . . ?
N1 C1 C2 112.9(2) . . ?
N1 C1 C6 126.6(2) . . ?
C6 C1 C2 120.5(2) . . ?
N2 C2 C1 113.4(2) . . ?
N2 C2 C3 127.1(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.80(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.52(19) . . ?
C3 C4 C7 120.40(19) . . ?
C7 C4 C5 119.1(2) . . ?
C6 C5 C4 119.93(19) . . ?
C6 C5 C16 120.39(18) . . ?
C16 C5 C4 119.67(19) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.75(19) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C4 179.0(3) . . ?
C7 C8 C9 177.3(3) . . ?
C10 C9 C8 120.9(2) . . ?
C14 C9 C8 120.4(2) . . ?
C14 C9 C10 118.7(2) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 C15 121.5(2) . . ?
C13 C12 C15 119.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
N3 C15 C12 178.8(3) . . ?
C17 C16 C5 177.2(2) . . ?
C16 C17 C18 179.4(3) . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 C23 116.7(2) . . ?
C23 C18 C17 121.4(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
N4 C21 C20 121.8(2) . . ?
N4 C21 C22 121.78(19) . . ?
C20 C21 C22 116.4(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 119.1 . . ?
C22 C23 C18 121.8(2) . . ?
C22 C23 H23 119.1 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_181023_869_r
_database_code_depnum_ccdc_archive 'CCDC 1887112'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-12-24 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H26 N4 O2 S, C3 H6 O'
_chemical_formula_sum            'C49 H32 N4 O3 S'
_chemical_formula_weight         756.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o s'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1869(6)
_cell_length_b                   13.2164(7)
_cell_length_c                   16.2017(10)
_cell_angle_alpha                104.630(5)
_cell_angle_beta                 105.673(6)
_cell_angle_gamma                102.379(5)
_cell_volume                     1936.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2817
_cell_measurement_theta_min      1.7795
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.347
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -63.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000  150.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0373828000
_diffrn_orient_matrix_UB_12      -0.0212717000
_diffrn_orient_matrix_UB_13      0.0260526000
_diffrn_orient_matrix_UB_21      -0.0637590000
_diffrn_orient_matrix_UB_22      0.0060119000
_diffrn_orient_matrix_UB_23      -0.0267128000
_diffrn_orient_matrix_UB_31      -0.0172381000
_diffrn_orient_matrix_UB_32      -0.0538491000
_diffrn_orient_matrix_UB_33      -0.0304651000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5236
_reflns_number_total             8917
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+0.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C49
 1.5 with sigma of 0.01
 C48-C47
 1.5 with sigma of 0.01
 O3-C48 \\sim O3A-C48A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 O3-C47 \\sim O3A-C47A
 with sigma of 0.04
 O3-C49 \\sim O3A-C49A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O3 \\sim O3A \\sim C49 \\sim C48 \\sim C47A \\sim C47 \\sim C48A \\sim C49A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) = Uanis(C48A)
4. Others
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=Sof(O3A)=Sof(C49A)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(O3)=Sof(C47)=Sof(H47B)=Sof(H47C)=Sof(H47A)=Sof(C48)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=FVAR(1)
5.a Me refined with riding coordinates:
 C47(H47B,H47C,H47A), C49(H49A,H49B,H49C), C47A(H47D,H47E,H47F), C49A(H49D,
 H49E,H49F)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C10(H10), C23(H23), C30(H30), C3(H3), C13(H13),
 C19(H19), C31(H31), C14(H14), C17(H17), C36(H36), C18(H18), C43(H43), C34(H34),
  C33(H33), C26(H26), C24(H24), C39(H39), C37(H37), C25(H25), C44(H44),
 C38(H38), C46(H46), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68555(8) 0.82064(6) -0.12966(5) 0.0622(2) Uani 1 1 d . U . . .
O1 O 0.8083(2) -0.14477(16) 0.25003(13) 0.0688(5) Uani 1 1 d . U . . .
N3 N 0.8023(2) 0.01980(16) 0.17099(15) 0.0527(5) Uani 1 1 d . U . . .
N1 N 0.6201(2) 0.80844(16) -0.05130(14) 0.0530(5) Uani 1 1 d . U . . .
N2 N 0.7542(2) 0.72199(18) -0.14166(15) 0.0589(6) Uani 1 1 d . U . . .
N4 N 0.5704(2) 0.34488(18) 0.45890(13) 0.0564(5) Uani 1 1 d . U . . .
C5 C 0.6643(2) 0.59699(17) 0.05314(14) 0.0420(5) Uani 1 1 d . U . . .
C15 C 0.8901(2) -0.04705(17) 0.15669(15) 0.0425(5) Uani 1 1 d . U . . .
C22 C 0.6945(3) -0.01446(19) 0.20555(15) 0.0460(5) Uani 1 1 d . U . . .
C20 C 0.8911(2) -0.12867(19) 0.19657(16) 0.0473(6) Uani 1 1 d . U . . .
C1 C 0.6520(2) 0.72231(18) -0.02968(15) 0.0417(5) Uani 1 1 d . U . . .
C6 C 0.6197(2) 0.68269(18) 0.03735(15) 0.0442(5) Uani 1 1 d . U . . .
H6 H 0.568735 0.714412 0.070512 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7385(3) 0.54466(18) -0.00095(16) 0.0464(5) Uani 1 1 d . U . . .
O2 O 0.5846(3) 0.2146(2) 0.57177(17) 0.1132(10) Uani 1 1 d . U . . .
C9 C 0.8001(3) 0.27851(19) 0.06419(17) 0.0469(6) Uani 1 1 d . U . . .
C12 C 0.8034(3) 0.10691(19) 0.13317(17) 0.0466(6) Uani 1 1 d . U . . .
C2 C 0.7294(2) 0.67341(19) -0.08113(16) 0.0465(5) Uani 1 1 d . U . . .
C21 C 0.6978(3) -0.09853(19) 0.24267(17) 0.0506(6) Uani 1 1 d . U . . .
C27 C 0.6400(3) 0.55743(19) 0.12377(15) 0.0491(6) Uani 1 1 d . U . . .
C29 C 0.6062(3) 0.4778(2) 0.25206(15) 0.0493(6) Uani 1 1 d . U . . .
C28 C 0.6230(3) 0.5234(2) 0.18311(16) 0.0518(6) Uani 1 1 d . U . . .
C11 C 0.6991(3) 0.09144(19) 0.05202(17) 0.0505(6) Uani 1 1 d . U . . .
H11 H 0.630831 0.023215 0.020248 0.061 Uiso 1 1 calc R . . . .
C16 C 0.9751(2) -0.0353(2) 0.10423(16) 0.0506(6) Uani 1 1 d . U . . .
H16 H 0.975127 0.017929 0.076092 0.061 Uiso 1 1 calc R . . . .
C8 C 0.7900(3) 0.3714(2) 0.03507(18) 0.0563(6) Uani 1 1 d . U . . .
C10 C 0.6963(3) 0.1777(2) 0.01805(17) 0.0499(6) Uani 1 1 d . U . . .
H10 H 0.624792 0.167802 -0.035691 0.060 Uiso 1 1 calc R . . . .
C42 C 0.6940(3) 0.3697(2) 0.53461(15) 0.0510(6) Uani 1 1 d . U . . .
C32 C 0.5819(3) 0.3899(2) 0.38794(15) 0.0502(6) Uani 1 1 d . U . . .
C35 C 0.4582(3) 0.2489(2) 0.43749(16) 0.0514(6) Uani 1 1 d . U . . .
C23 C 0.5859(3) 0.0328(2) 0.20650(17) 0.0567(6) Uani 1 1 d . U . . .
H23 H 0.581750 0.089595 0.182740 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6604(3) 0.3923(2) 0.26223(17) 0.0560(6) Uani 1 1 d . U . . .
H30 H 0.705385 0.363865 0.223040 0.067 Uiso 1 1 calc R . . . .
C7 C 0.7732(3) 0.4499(2) 0.01575(17) 0.0553(6) Uani 1 1 d . U . . .
C3 C 0.7705(3) 0.5822(2) -0.06622(17) 0.0530(6) Uani 1 1 d . U . . .
H3 H 0.818689 0.548311 -0.100473 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9089(3) 0.2055(2) 0.17795(18) 0.0560(6) Uani 1 1 d . U . . .
H13 H 0.980594 0.215037 0.231506 0.067 Uiso 1 1 calc R . . . .
C19 C 0.9743(3) -0.1959(2) 0.18556(19) 0.0597(7) Uani 1 1 d . U . . .
H19 H 0.973581 -0.249730 0.213048 0.072 Uiso 1 1 calc R . . . .
C31 C 0.6484(3) 0.3491(2) 0.32981(17) 0.0568(6) Uani 1 1 d . U . . .
H31 H 0.685670 0.291979 0.336049 0.068 Uiso 1 1 calc R . . . .
C14 C 0.9081(3) 0.2910(2) 0.14291(19) 0.0574(6) Uani 1 1 d . U . . .
H14 H 0.980828 0.357316 0.172514 0.069 Uiso 1 1 calc R . . . .
C17 C 1.0605(3) -0.1029(2) 0.0935(2) 0.0630(7) Uani 1 1 d . U . . .
H17 H 1.118886 -0.093578 0.059006 0.076 Uiso 1 1 calc R . . . .
C40 C 0.4681(3) 0.1839(3) 0.49290(18) 0.0649(7) Uani 1 1 d . U . . .
C36 C 0.3347(3) 0.2155(3) 0.36280(17) 0.0637(7) Uani 1 1 d . U . . .
H36 H 0.322596 0.258259 0.325410 0.076 Uiso 1 1 calc R . . . .
C41 C 0.6963(3) 0.3054(2) 0.59013(18) 0.0641(7) Uani 1 1 d . U . . .
C18 C 1.0601(3) -0.1831(2) 0.1329(2) 0.0688(8) Uani 1 1 d . U . . .
H18 H 1.116750 -0.228724 0.124561 0.083 Uiso 1 1 calc R . . . .
C43 C 0.8113(3) 0.4582(2) 0.55792(19) 0.0697(8) Uani 1 1 d . U . . .
H43 H 0.812037 0.502845 0.521836 0.084 Uiso 1 1 calc R . . . .
C34 C 0.5379(3) 0.5174(2) 0.31035(18) 0.0702(8) Uani 1 1 d . U . . .
H34 H 0.499825 0.574142 0.304191 0.084 Uiso 1 1 calc R . . . .
C33 C 0.5257(3) 0.4731(3) 0.37787(18) 0.0699(8) Uani 1 1 d . U . . .
H33 H 0.479043 0.500064 0.416517 0.084 Uiso 1 1 calc R . . . .
C26 C 0.5947(3) -0.1359(2) 0.27737(19) 0.0665(7) Uani 1 1 d . U . . .
H26 H 0.597580 -0.193007 0.300855 0.080 Uiso 1 1 calc R . . . .
C24 C 0.4832(3) -0.0036(3) 0.2424(2) 0.0707(8) Uani 1 1 d . U . . .
H24 H 0.411317 0.029405 0.243036 0.085 Uiso 1 1 calc R . . . .
C39 C 0.3641(3) 0.0884(3) 0.4734(2) 0.0785(9) Uani 1 1 d . U . . .
H39 H 0.374438 0.045929 0.511214 0.094 Uiso 1 1 calc R . . . .
C37 C 0.2300(3) 0.1197(3) 0.3434(2) 0.0797(9) Uani 1 1 d . U . . .
H37 H 0.148150 0.098133 0.292526 0.096 Uiso 1 1 calc R . . . .
C25 C 0.4868(3) -0.0877(3) 0.2770(2) 0.0742(8) Uani 1 1 d . U . . .
H25 H 0.416751 -0.112391 0.300176 0.089 Uiso 1 1 calc R . . . .
C44 C 0.9291(4) 0.4820(3) 0.6347(2) 0.0892(10) Uani 1 1 d . U . . .
H44 H 1.008527 0.541847 0.649087 0.107 Uiso 1 1 calc R . . . .
C38 C 0.2433(4) 0.0554(3) 0.3972(2) 0.0844(10) Uani 1 1 d . U . . .
H38 H 0.171930 -0.009908 0.382736 0.101 Uiso 1 1 calc R . . . .
C46 C 0.8125(4) 0.3307(3) 0.6668(2) 0.0844(10) Uani 1 1 d . U . . .
H46 H 0.811394 0.287479 0.704057 0.101 Uiso 1 1 calc R . . . .
C45 C 0.9299(4) 0.4187(3) 0.6893(2) 0.0910(11) Uani 1 1 d . U . . .
H45 H 1.008979 0.434966 0.740881 0.109 Uiso 1 1 calc R . . . .
O3 O 0.9651(6) 0.2666(5) 0.4143(3) 0.145(2) Uani 0.711(6) 1 d D U P A 1
C47 C 0.8797(9) 0.1243(6) 0.4591(5) 0.132(3) Uani 0.711(6) 1 d D U P A 1
H47B H 0.913438 0.103843 0.511969 0.197 Uiso 0.711(6) 1 calc R . P A 1
H47C H 0.787831 0.134778 0.453906 0.197 Uiso 0.711(6) 1 calc R . P A 1
H47A H 0.871426 0.067190 0.406039 0.197 Uiso 0.711(6) 1 calc R . P A 1
C48 C 0.9830(10) 0.2284(9) 0.4676(8) 0.141(2) Uani 0.711(6) 1 d D U P A 1
C49 C 1.1258(10) 0.2660(10) 0.5519(6) 0.147(4) Uani 0.711(6) 1 d D U P A 1
H49A H 1.115977 0.220337 0.588892 0.221 Uiso 0.711(6) 1 calc R . P A 1
H49B H 1.204134 0.259343 0.530888 0.221 Uiso 0.711(6) 1 calc R . P A 1
H49C H 1.144058 0.341003 0.587140 0.221 Uiso 0.711(6) 1 calc R . P A 1
C47A C 0.8779(18) 0.1572(14) 0.4229(11) 0.109(5) Uani 0.289(6) 1 d D U P A 2
H47D H 0.836052 0.100865 0.443807 0.164 Uiso 0.289(6) 1 calc R . P A 2
H47E H 0.817148 0.202952 0.414945 0.164 Uiso 0.289(6) 1 calc R . P A 2
H47F H 0.888270 0.124117 0.365934 0.164 Uiso 0.289(6) 1 calc R . P A 2
C48A C 1.018(3) 0.224(2) 0.4894(17) 0.141(2) Uani 0.289(6) 1 d D U P A 2
O3A O 1.121(2) 0.2927(17) 0.5160(14) 0.176(6) Uani 0.289(6) 1 d D U P A 2
C49A C 1.0720(14) 0.1847(12) 0.5755(8) 0.090(3) Uani 0.289(6) 1 d D U P A 2
H49D H 0.999727 0.121544 0.571112 0.136 Uiso 0.289(6) 1 calc R . P A 2
H49E H 1.158406 0.166197 0.576496 0.136 Uiso 0.289(6) 1 calc R . P A 2
H49F H 1.090138 0.243071 0.630252 0.136 Uiso 0.289(6) 1 calc R . P A 2


_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 N1 1.611(2) . ?
S1 N2 1.601(2) . ?
O1 C20 1.385(3) . ?
O1 C21 1.383(3) . ?
N3 C15 1.408(3) . ?
N3 C22 1.404(3) . ?
N3 C12 1.434(3) . ?
N1 C1 1.350(3) . ?
N2 C2 1.349(3) . ?
N4 C42 1.408(3) . ?
N4 C32 1.441(3) . ?
N4 C35 1.407(3) . ?
C5 C6 1.363(3) . ?
C5 C4 1.447(3) . ?
C5 C27 1.429(3) . ?
C15 C20 1.391(3) . ?
C15 C16 1.380(3) . ?
C22 C21 1.393(3) . ?
C22 C23 1.384(3) . ?
C20 C19 1.365(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.427(3) . ?
C6 H6 0.9300 . ?
C4 C7 1.441(3) . ?
C4 C3 1.361(3) . ?
O2 C40 1.385(3) . ?
O2 C41 1.369(4) . ?
C9 C8 1.436(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.387(3) . ?
C12 C11 1.384(3) . ?
C12 C13 1.371(3) . ?
C2 C3 1.413(3) . ?
C21 C26 1.379(3) . ?
C27 C28 1.196(3) . ?
C29 C28 1.429(3) . ?
C29 C30 1.385(3) . ?
C29 C34 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C8 C7 1.189(3) . ?
C10 H10 0.9300 . ?
C42 C41 1.384(4) . ?
C42 C43 1.369(4) . ?
C32 C31 1.372(3) . ?
C32 C33 1.370(4) . ?
C35 C40 1.390(4) . ?
C35 C36 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(3) . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(4) . ?
C31 H31 0.9300 . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C40 C39 1.364(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(4) . ?
C41 C46 1.372(4) . ?
C18 H18 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(5) . ?
C25 H25 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.362(5) . ?
C38 H38 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.367(5) . ?
C45 H45 0.9300 . ?
O3 C48 1.099(8) . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 C48 1.492(7) . ?
C48 C49 1.582(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C47A C48A 1.455(16) . ?
C48A O3A 1.128(16) . ?
C48A C49A 1.606(18) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?

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
N2 S1 N1 101.84(11) . . ?
C21 O1 C20 117.05(18) . . ?
C15 N3 C12 119.83(18) . . ?
C22 N3 C15 118.35(19) . . ?
C22 N3 C12 120.49(18) . . ?
C1 N1 S1 105.76(16) . . ?
C2 N2 S1 105.83(16) . . ?
C42 N4 C32 118.7(2) . . ?
C35 N4 C42 118.3(2) . . ?
C35 N4 C32 118.6(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 C27 120.9(2) . . ?
C27 C5 C4 118.5(2) . . ?
C20 C15 N3 118.9(2) . . ?
C16 C15 N3 122.7(2) . . ?
C16 C15 C20 118.4(2) . . ?
C21 C22 N3 118.8(2) . . ?
C23 C22 N3 123.3(2) . . ?
C23 C22 C21 117.9(2) . . ?
O1 C20 C15 121.3(2) . . ?
C19 C20 O1 117.0(2) . . ?
C19 C20 C15 121.7(2) . . ?
N1 C1 C6 126.2(2) . . ?
N1 C1 C2 113.0(2) . . ?
C6 C1 C2 120.7(2) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C7 C4 C5 117.1(2) . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 C7 121.8(2) . . ?
C41 O2 C40 118.6(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 C14 119.2(2) . . ?
C14 C9 C8 120.1(2) . . ?
C11 C12 N3 120.2(2) . . ?
C13 C12 N3 119.4(2) . . ?
C13 C12 C11 120.3(2) . . ?
N2 C2 C1 113.5(2) . . ?
N2 C2 C3 126.8(2) . . ?
C3 C2 C1 119.7(2) . . ?
O1 C21 C22 121.4(2) . . ?
C26 C21 O1 117.1(2) . . ?
C26 C21 C22 121.4(2) . . ?
C28 C27 C5 178.2(3) . . ?
C30 C29 C28 119.9(2) . . ?
C34 C29 C28 121.7(2) . . ?
C34 C29 C30 118.4(2) . . ?
C27 C28 C29 176.6(3) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C7 C8 C9 173.6(3) . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C41 C42 N4 119.5(2) . . ?
C43 C42 N4 122.4(2) . . ?
C43 C42 C41 118.1(2) . . ?
C31 C32 N4 120.2(2) . . ?
C33 C32 N4 120.1(2) . . ?
C33 C32 C31 119.7(2) . . ?
C40 C35 N4 120.0(2) . . ?
C36 C35 N4 122.7(2) . . ?
C36 C35 C40 117.3(3) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.7 . . ?
C8 C7 C4 171.9(3) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(2) . . ?
C13 C14 H14 119.6 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
O2 C40 C35 121.0(3) . . ?
C39 C40 O2 116.8(3) . . ?
C39 C40 C35 122.2(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
O2 C41 C42 122.2(2) . . ?
O2 C41 C46 117.0(3) . . ?
C46 C41 C42 120.8(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C29 C34 H34 119.7 . . ?
C29 C34 C33 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C21 C26 H26 120.3 . . ?
C21 C26 C25 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 H38 120.4 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
H47B C47 H47C 109.5 . . ?
H47B C47 H47A 109.5 . . ?
H47C C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
O3 C48 C47 121.6(9) . . ?
O3 C48 C49 124.8(8) . . ?
C47 C48 C49 113.1(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
C47A C48A C49A 116.0(16) . . ?
O3A C48A C47A 154(2) . . ?
O3A C48A C49A 90.2(16) . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170926_bzw_28673
_database_code_depnum_ccdc_archive 'CCDC 1850546'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N2 O2 S'
_chemical_formula_sum            'C24 H16 N2 O2 S'
_chemical_formula_weight         396.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o s'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7103(9)
_cell_length_b                   9.1725(9)
_cell_length_c                   25.594(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.276(9)
_cell_angle_gamma                90
_cell_volume                     2028.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2421
_cell_measurement_theta_min      3.2326
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   38.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371  -38.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   38.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371  -38.0000   90.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0010756000
_diffrn_orient_matrix_UB_12      0.0289489000
_diffrn_orient_matrix_UB_13      0.0256405000
_diffrn_orient_matrix_UB_21      0.0533901000
_diffrn_orient_matrix_UB_22      -0.0542299000
_diffrn_orient_matrix_UB_23      0.0104095000
_diffrn_orient_matrix_UB_31      0.0623657000
_diffrn_orient_matrix_UB_32      0.0469222000
_diffrn_orient_matrix_UB_33      -0.0038054000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2437
_reflns_number_total             3715
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+0.4352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20),
 C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.35981(8) 0.36662(9) 0.50928(3) 0.0706(3) Uani 1 1 d . . . . .
O1 O 0.0184(2) -0.1511(2) 0.39083(8) 0.0719(6) Uani 1 1 d . . . . .
O2 O 0.1280(2) 0.7411(3) 0.21304(8) 0.0902(7) Uani 1 1 d . . . . .
N1 N 1.2760(2) 0.4777(2) 0.46593(9) 0.0640(6) Uani 1 1 d . . . . .
N2 N 1.2239(2) 0.2515(3) 0.51453(9) 0.0629(6) Uani 1 1 d . . . . .
C1 C 1.0138(3) 0.4889(3) 0.41715(10) 0.0551(6) Uani 1 1 d . . . . .
H1 H 1.032972 0.573801 0.399179 0.066 Uiso 1 1 calc R . . . .
C2 C 1.1308(3) 0.4269(3) 0.45344(10) 0.0510(6) Uani 1 1 d . . . . .
C3 C 1.1008(3) 0.2975(3) 0.48109(9) 0.0485(6) Uani 1 1 d . . . . .
C4 C 0.9548(3) 0.2308(3) 0.47249(9) 0.0494(6) Uani 1 1 d . . . . .
H4 H 0.935015 0.146267 0.490556 0.059 Uiso 1 1 calc R . . . .
C5 C 0.8414(3) 0.2920(3) 0.43704(9) 0.0463(6) Uani 1 1 d . . . . .
C6 C 0.8717(3) 0.4233(3) 0.40854(9) 0.0494(6) Uani 1 1 d . . . . .
C7 C 0.6916(3) 0.2273(3) 0.42739(9) 0.0509(6) Uani 1 1 d . . . . .
C8 C 0.5685(3) 0.1692(3) 0.41894(9) 0.0504(6) Uani 1 1 d . . . . .
C9 C 0.4241(3) 0.0912(3) 0.41056(9) 0.0491(6) Uani 1 1 d . . . . .
C10 C 0.4129(3) -0.0462(3) 0.43299(11) 0.0588(7) Uani 1 1 d . . . . .
H10 H 0.498836 -0.086372 0.453151 0.071 Uiso 1 1 calc R . . . .
C11 C 0.2770(3) -0.1226(3) 0.42570(11) 0.0602(7) Uani 1 1 d . . . . .
H11 H 0.271377 -0.214301 0.440819 0.072 Uiso 1 1 calc R . . . .
C12 C 0.1480(3) -0.0642(3) 0.39600(10) 0.0525(6) Uani 1 1 d . . . . .
C13 C 0.1562(3) 0.0723(3) 0.37359(10) 0.0538(6) Uani 1 1 d . . . . .
H13 H 0.069682 0.112571 0.353734 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2938(3) 0.1481(3) 0.38101(10) 0.0535(6) Uani 1 1 d . . . . .
H14 H 0.299222 0.239772 0.365799 0.064 Uiso 1 1 calc R . . . .
C15 C -0.1250(3) -0.0913(4) 0.36835(13) 0.0757(9) Uani 1 1 d . . . . .
H15A H -0.117599 -0.061339 0.332820 0.113 Uiso 1 1 calc GR . . . .
H15B H -0.149842 -0.008532 0.388659 0.113 Uiso 1 1 calc GR . . . .
H15C H -0.204762 -0.163549 0.368359 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.7498(3) 0.4828(3) 0.37210(10) 0.0593(7) Uani 1 1 d . . . . .
C17 C 0.6429(3) 0.5266(3) 0.34241(11) 0.0638(7) Uani 1 1 d . . . . .
C18 C 0.5101(3) 0.5805(3) 0.30929(10) 0.0620(7) Uani 1 1 d . . . . .
C19 C 0.3775(4) 0.6161(4) 0.33049(11) 0.0834(10) Uani 1 1 d . . . . .
H19 H 0.374310 0.602511 0.366349 0.100 Uiso 1 1 calc R . . . .
C20 C 0.2489(4) 0.6718(4) 0.29971(12) 0.0839(10) Uani 1 1 d . . . . .
H20 H 0.161156 0.696849 0.314953 0.101 Uiso 1 1 calc R . . . .
C21 C 0.2512(3) 0.6897(3) 0.24683(11) 0.0665(8) Uani 1 1 d . . . . .
C22 C 0.3792(4) 0.6499(4) 0.22482(12) 0.0934(12) Uani 1 1 d . . . . .
H22 H 0.379794 0.658912 0.188652 0.112 Uiso 1 1 calc R . . . .
C23 C 0.5070(4) 0.5968(4) 0.25555(12) 0.0891(11) Uani 1 1 d . . . . .
H23 H 0.593755 0.571178 0.239860 0.107 Uiso 1 1 calc R . . . .
C24 C 0.0118(4) 0.8180(5) 0.23395(16) 0.1236(16) Uani 1 1 d . . . . .
H24A H -0.057281 0.860408 0.205820 0.185 Uiso 1 1 calc GR . . . .
H24B H 0.057439 0.893762 0.256688 0.185 Uiso 1 1 calc GR . . . .
H24C H -0.044882 0.752679 0.253721 0.185 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.612(2) . ?
S1 N2 1.605(2) . ?
O1 C12 1.374(3) . ?
O1 C15 1.418(3) . ?
O2 C21 1.374(3) . ?
O2 C24 1.395(4) . ?
N1 C2 1.348(3) . ?
N2 C3 1.351(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.409(3) . ?
C1 C6 1.369(3) . ?
C2 C3 1.422(3) . ?
C3 C4 1.404(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 C6 1.449(3) . ?
C5 C7 1.426(3) . ?
C6 C16 1.430(3) . ?
C7 C8 1.192(3) . ?
C8 C9 1.440(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.194(3) . ?
C17 C18 1.432(4) . ?
C18 C19 1.376(4) . ?
C18 C23 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(4) . ?
C21 C22 1.361(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N2 S1 N1 101.46(11) . . ?
C12 O1 C15 119.1(2) . . ?
C21 O2 C24 118.6(3) . . ?
C2 N1 S1 105.91(18) . . ?
C3 N2 S1 106.02(18) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C6 C1 C2 119.5(2) . . ?
N1 C2 C1 126.5(2) . . ?
N1 C2 C3 113.3(2) . . ?
C1 C2 C3 120.1(2) . . ?
N2 C3 C2 113.3(2) . . ?
N2 C3 C4 126.4(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 C7 120.6(2) . . ?
C7 C5 C6 118.7(2) . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 C16 121.3(2) . . ?
C16 C6 C5 118.6(2) . . ?
C8 C7 C5 178.0(3) . . ?
C7 C8 C9 176.4(3) . . ?
C10 C9 C8 119.6(2) . . ?
C14 C9 C8 122.3(2) . . ?
C14 C9 C10 118.1(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
O1 C12 C11 115.4(2) . . ?
O1 C12 C13 124.7(2) . . ?
C11 C12 C13 119.9(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 176.5(3) . . ?
C16 C17 C18 176.8(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 C23 117.1(3) . . ?
C23 C18 C17 122.6(3) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 O2 123.8(3) . . ?
C22 C21 O2 116.5(3) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171207_bzw_8679
_database_code_depnum_ccdc_archive 'CCDC 1850547'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N4 S'
_chemical_formula_sum            'C26 H22 N4 S'
_chemical_formula_weight         422.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6706(5)
_cell_length_b                   13.0303(9)
_cell_length_c                   21.6554(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.183(5)
_cell_angle_gamma                90
_cell_volume                     2155.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      29.2349
_cell_measurement_theta_min      3.0848
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8586
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         3.091
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00    6.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   20.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -84.0000  104.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00    8.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000  -60.0000 70
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0264040000
_diffrn_orient_matrix_UB_12      0.0209528000
_diffrn_orient_matrix_UB_13      -0.0279296000
_diffrn_orient_matrix_UB_21      -0.0345309000
_diffrn_orient_matrix_UB_22      0.0483209000
_diffrn_orient_matrix_UB_23      0.0077266000
_diffrn_orient_matrix_UB_31      0.0820846000
_diffrn_orient_matrix_UB_32      0.0136167000
_diffrn_orient_matrix_UB_33      0.0155660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2868
_reflns_number_total             3932
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+0.5180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C20(H20), C21(H21),
 C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44073(8) 0.14604(5) 0.30476(3) 0.0487(2) Uani 1 1 d . . . . .
N1 N 0.4970(2) 0.22599(16) 0.25361(8) 0.0439(5) Uani 1 1 d . . . . .
N2 N 0.3880(2) 0.22293(15) 0.35833(8) 0.0450(5) Uani 1 1 d . . . . .
N3 N 0.2235(2) 1.04780(15) 0.51579(8) 0.0411(5) Uani 1 1 d . . . . .
N4 N 0.6539(3) 1.03743(16) 0.08889(8) 0.0493(5) Uani 1 1 d . . . . .
C1 C 0.4757(3) 0.32001(18) 0.27722(9) 0.0356(5) Uani 1 1 d . . . . .
C2 C 0.4124(3) 0.31822(18) 0.33734(9) 0.0360(5) Uani 1 1 d . . . . .
C3 C 0.3818(3) 0.41108(18) 0.36822(9) 0.0387(5) Uani 1 1 d . . . . .
H3 H 0.339587 0.410150 0.408136 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4133(3) 0.50225(18) 0.34012(9) 0.0369(5) Uani 1 1 d . . . . .
C5 C 0.4778(3) 0.50426(18) 0.27890(9) 0.0362(5) Uani 1 1 d . . . . .
C6 C 0.5092(3) 0.41475(19) 0.24891(9) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.553182 0.416263 0.209305 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3843(3) 0.59714(19) 0.37056(10) 0.0416(6) Uani 1 1 d . . . . .
C8 C 0.3631(3) 0.67771(19) 0.39581(10) 0.0406(5) Uani 1 1 d . . . . .
C9 C 0.3342(3) 0.77321(17) 0.42529(9) 0.0362(5) Uani 1 1 d . . . . .
C10 C 0.3896(3) 0.78963(17) 0.48799(9) 0.0362(5) Uani 1 1 d . . . . .
H10 H 0.450292 0.736518 0.511027 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3582(3) 0.88058(17) 0.51680(9) 0.0357(5) Uani 1 1 d . . . . .
H11 H 0.399948 0.889530 0.559111 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2659(2) 0.96085(17) 0.48537(9) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.2173(3) 0.94562(19) 0.42160(9) 0.0397(5) Uani 1 1 d . . . . .
H13 H 0.160897 0.999464 0.397918 0.048 Uiso 1 1 calc R . . . .
C14 C 0.2501(3) 0.85452(18) 0.39327(10) 0.0414(6) Uani 1 1 d . . . . .
H14 H 0.214352 0.846569 0.350388 0.050 Uiso 1 1 calc R . . . .
C15 C 0.2737(3) 1.05982(19) 0.58152(10) 0.0455(6) Uani 1 1 d . . . . .
H15A H 0.226671 1.002587 0.604234 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.226807 1.124627 0.595945 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.401679 1.060378 0.588843 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.1401(3) 1.13405(18) 0.48250(11) 0.0474(6) Uani 1 1 d . . . . .
H16A H 0.220179 1.162851 0.454255 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.111008 1.186781 0.512168 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.032773 1.110736 0.458617 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.5094(3) 0.6005(2) 0.25070(10) 0.0425(6) Uani 1 1 d . . . . .
C18 C 0.5336(3) 0.6808(2) 0.22519(11) 0.0438(6) Uani 1 1 d . . . . .
C19 C 0.5640(3) 0.77243(18) 0.19199(9) 0.0381(5) Uani 1 1 d . . . . .
C20 C 0.5319(3) 0.87011(19) 0.21469(10) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.488554 0.876573 0.254236 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5611(3) 0.95709(19) 0.18154(9) 0.0397(5) Uani 1 1 d . . . . .
H21 H 0.538982 1.022338 0.198777 0.048 Uiso 1 1 calc R . . . .
C22 C 0.6234(3) 0.95154(17) 0.12239(9) 0.0360(5) Uani 1 1 d . . . . .
C23 C 0.6538(3) 0.85299(18) 0.09935(10) 0.0413(6) Uani 1 1 d . . . . .
H23 H 0.695253 0.845958 0.059535 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6248(3) 0.76692(18) 0.13317(10) 0.0419(6) Uani 1 1 d . . . . .
H24 H 0.646629 0.701471 0.116143 0.050 Uiso 1 1 calc R . . . .
C25 C 0.6330(4) 1.13910(19) 0.11435(12) 0.0533(6) Uani 1 1 d . . . . .
H25A H 0.509189 1.151152 0.119745 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.673807 1.190506 0.085920 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.701913 1.144397 0.154593 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.7284(3) 1.0306(2) 0.03013(10) 0.0515(6) Uani 1 1 d . . . . .
H26A H 0.845699 1.000391 0.036448 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.736322 1.099378 0.012335 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.653807 0.987269 0.001732 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.608(2) . ?
S1 N2 1.612(2) . ?
N1 C1 1.343(3) . ?
N2 C2 1.341(3) . ?
N3 C12 1.365(3) . ?
N3 C15 1.449(3) . ?
N3 C16 1.452(3) . ?
N4 C22 1.365(3) . ?
N4 C25 1.449(3) . ?
N4 C26 1.444(3) . ?
C1 C2 1.430(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.412(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(3) . ?
C4 C5 1.457(3) . ?
C4 C7 1.428(3) . ?
C5 C6 1.367(3) . ?
C5 C17 1.425(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.201(3) . ?
C8 C9 1.425(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(3) . ?
C12 C13 1.411(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.205(3) . ?
C18 C19 1.424(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(3) . ?
C22 C23 1.405(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N2 101.16(11) . . ?
C1 N1 S1 106.22(14) . . ?
C2 N2 S1 106.24(15) . . ?
C12 N3 C15 120.66(18) . . ?
C12 N3 C16 121.10(18) . . ?
C15 N3 C16 118.04(19) . . ?
C22 N4 C25 121.14(18) . . ?
C22 N4 C26 121.2(2) . . ?
C26 N4 C25 117.2(2) . . ?
N1 C1 C2 113.2(2) . . ?
N1 C1 C6 126.80(18) . . ?
C6 C1 C2 120.0(2) . . ?
N2 C2 C1 113.14(19) . . ?
N2 C2 C3 126.74(19) . . ?
C3 C2 C1 120.1(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.36(19) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 C7 120.40(19) . . ?
C7 C4 C5 119.0(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 C17 120.22(19) . . ?
C17 C5 C4 119.4(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.54(19) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C4 178.6(2) . . ?
C7 C8 C9 178.8(2) . . ?
C10 C9 C8 121.4(2) . . ?
C14 C9 C8 121.68(19) . . ?
C14 C9 C10 116.9(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.66(18) . . ?
C12 C11 H11 119.2 . . ?
N3 C12 C11 121.08(18) . . ?
N3 C12 C13 122.38(19) . . ?
C11 C12 C13 116.5(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.14(19) . . ?
C13 C14 H14 118.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C5 178.0(2) . . ?
C17 C18 C19 176.8(2) . . ?
C20 C19 C18 123.07(19) . . ?
C20 C19 C24 116.9(2) . . ?
C24 C19 C18 120.0(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
N4 C22 C21 122.0(2) . . ?
N4 C22 C23 121.24(19) . . ?
C23 C22 C21 116.8(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171228_bzw_8687
_database_code_depnum_ccdc_archive 'CCDC 1850548'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H13 N3 O S'
_chemical_formula_sum            'C24 H13 N3 O S'
_chemical_formula_weight         391.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3327(7)
_cell_length_b                   9.9524(10)
_cell_length_c                   23.283(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.689(8)
_cell_angle_gamma                90
_cell_volume                     1930.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3354
_cell_measurement_theta_min      3.1829
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8135
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000  -90.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0794619000
_diffrn_orient_matrix_UB_12      0.0140389000
_diffrn_orient_matrix_UB_13      0.0083224000
_diffrn_orient_matrix_UB_21      0.0283217000
_diffrn_orient_matrix_UB_22      0.0562275000
_diffrn_orient_matrix_UB_23      0.0160030000
_diffrn_orient_matrix_UB_31      -0.0116033000
_diffrn_orient_matrix_UB_32      0.0415116000
_diffrn_orient_matrix_UB_33      -0.0245611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2061
_reflns_number_total             3505
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+0.2099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20),
 C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.36442(9) 0.63415(11) 0.49825(4) 0.0937(4) Uani 1 1 d . . . . .
O1 O 0.9489(2) 1.1815(2) 0.38826(9) 0.0863(6) Uani 1 1 d . . . . .
N1 N -0.2337(3) 0.7523(3) 0.49991(10) 0.0809(7) Uani 1 1 d . . . . .
N2 N -0.2751(3) 0.5214(3) 0.46135(11) 0.0851(8) Uani 1 1 d . . . . .
N3 N 1.0098(3) 0.2270(3) 0.21657(12) 0.0991(9) Uani 1 1 d . . . . .
C1 C -0.1085(3) 0.7060(3) 0.46999(11) 0.0637(7) Uani 1 1 d . . . . .
C2 C -0.1319(3) 0.5753(3) 0.44811(11) 0.0650(7) Uani 1 1 d . . . . .
C3 C -0.0128(3) 0.5125(3) 0.41584(11) 0.0666(7) Uani 1 1 d . . . . .
H3 H -0.027141 0.425466 0.402115 0.080 Uiso 1 1 calc R . . . .
C4 C 0.1250(3) 0.5828(3) 0.40512(10) 0.0582(6) Uani 1 1 d . . . . .
C5 C 0.1478(3) 0.7180(3) 0.42639(10) 0.0588(7) Uani 1 1 d . . . . .
C6 C 0.0332(3) 0.7772(3) 0.45895(11) 0.0638(7) Uani 1 1 d . . . . .
H6 H 0.048924 0.863295 0.473581 0.077 Uiso 1 1 calc R . . . .
C7 C 0.2484(3) 0.5220(3) 0.37272(11) 0.0670(7) Uani 1 1 d . . . . .
C8 C 0.3540(3) 0.4711(3) 0.34661(12) 0.0688(7) Uani 1 1 d . . . . .
C9 C 0.4880(3) 0.4175(3) 0.31742(11) 0.0629(7) Uani 1 1 d . . . . .
C10 C 0.4812(4) 0.2940(3) 0.29035(13) 0.0804(9) Uani 1 1 d . . . . .
H10 H 0.386647 0.244231 0.290095 0.097 Uiso 1 1 calc R . . . .
C11 C 0.6152(4) 0.2441(3) 0.26356(13) 0.0815(9) Uani 1 1 d . . . . .
H11 H 0.610940 0.160286 0.245903 0.098 Uiso 1 1 calc R . . . .
C12 C 0.7539(3) 0.3179(3) 0.26304(11) 0.0655(7) Uani 1 1 d . . . . .
C13 C 0.7617(3) 0.4413(3) 0.28928(13) 0.0754(8) Uani 1 1 d . . . . .
H13 H 0.855795 0.491454 0.288710 0.090 Uiso 1 1 calc R . . . .
C14 C 0.6304(4) 0.4900(3) 0.31622(12) 0.0747(8) Uani 1 1 d . . . . .
H14 H 0.636494 0.573421 0.334149 0.090 Uiso 1 1 calc R . . . .
C15 C 0.8950(4) 0.2660(3) 0.23647(12) 0.0776(8) Uani 1 1 d . . . . .
C16 C 0.2899(3) 0.7910(3) 0.41371(11) 0.0660(7) Uani 1 1 d . . . . .
C17 C 0.4042(3) 0.8590(3) 0.40452(12) 0.0679(7) Uani 1 1 d . . . . .
C18 C 0.5431(3) 0.9420(3) 0.39681(11) 0.0659(7) Uani 1 1 d . . . . .
C19 C 0.6697(3) 0.9001(3) 0.36443(12) 0.0750(8) Uani 1 1 d . . . . .
H19 H 0.662827 0.818673 0.344952 0.090 Uiso 1 1 calc R . . . .
C20 C 0.8066(3) 0.9774(3) 0.36054(12) 0.0750(8) Uani 1 1 d . . . . .
H20 H 0.891372 0.947804 0.338740 0.090 Uiso 1 1 calc R . . . .
C21 C 0.8171(3) 1.0979(3) 0.38885(12) 0.0647(7) Uani 1 1 d . . . . .
C22 C 0.6902(3) 1.1437(3) 0.42027(12) 0.0729(8) Uani 1 1 d . . . . .
H22 H 0.695962 1.226784 0.438476 0.087 Uiso 1 1 calc R . . . .
C23 C 0.5553(3) 1.0652(3) 0.42436(12) 0.0719(8) Uani 1 1 d . . . . .
H23 H 0.470571 1.095384 0.446049 0.086 Uiso 1 1 calc R . . . .
C24 C 1.0935(3) 1.1312(4) 0.36615(14) 0.0876(9) Uani 1 1 d . . . . .
H24A H 1.079081 1.114889 0.325688 0.131 Uiso 1 1 calc GR . . . .
H24B H 1.121795 1.048772 0.385311 0.131 Uiso 1 1 calc GR . . . .
H24C H 1.177681 1.195862 0.372460 0.131 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.602(3) . ?
S1 N2 1.609(3) . ?
O1 C21 1.378(3) . ?
O1 C24 1.416(3) . ?
N1 C1 1.352(3) . ?
N2 C2 1.352(3) . ?
N3 C15 1.143(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.408(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C4 C5 1.444(4) . ?
C4 C7 1.428(4) . ?
C5 C6 1.370(3) . ?
C5 C16 1.428(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.196(4) . ?
C8 C9 1.427(4) . ?
C9 C10 1.382(4) . ?
C9 C14 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(4) . ?
C12 C13 1.372(4) . ?
C12 C15 1.440(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(4) . ?
C14 H14 0.9300 . ?
C16 C17 1.192(4) . ?
C17 C18 1.438(4) . ?
C18 C19 1.379(4) . ?
C18 C23 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(4) . ?
C21 C22 1.381(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N2 101.52(13) . . ?
C21 O1 C24 118.5(2) . . ?
C1 N1 S1 105.8(2) . . ?
C2 N2 S1 105.7(2) . . ?
N1 C1 C2 113.6(2) . . ?
N1 C1 C6 125.9(3) . . ?
C6 C1 C2 120.4(2) . . ?
N2 C2 C1 113.4(3) . . ?
N2 C2 C3 125.9(3) . . ?
C1 C2 C3 120.7(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 C7 119.9(3) . . ?
C7 C4 C5 119.1(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 C16 119.4(2) . . ?
C16 C5 C4 120.3(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C4 178.6(3) . . ?
C7 C8 C9 175.8(3) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 C14 118.4(2) . . ?
C14 C9 C8 119.7(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 C15 120.7(3) . . ?
C13 C12 C15 118.9(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
N3 C15 C12 177.9(3) . . ?
C17 C16 C5 175.9(3) . . ?
C16 C17 C18 176.8(3) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 C23 118.3(2) . . ?
C23 C18 C17 119.9(3) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
O1 C21 C22 115.4(2) . . ?
C20 C21 O1 124.3(2) . . ?
C20 C21 C22 120.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171212_bzw_8696
_database_code_depnum_ccdc_archive 'CCDC 1850549'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H30 N4 S'
_chemical_formula_sum            'C46 H30 N4 S'
_chemical_formula_weight         670.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7169(14)
_cell_length_b                   37.416(4)
_cell_length_c                   8.5164(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.750(14)
_cell_angle_gamma                90
_cell_volume                     3535.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3689
_cell_measurement_theta_min      3.0644
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.39
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14417
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   38.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246    0.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00    1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246    0.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371  -38.0000 -150.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0146819000
_diffrn_orient_matrix_UB_12      -0.0133250000
_diffrn_orient_matrix_UB_13      0.0622730000
_diffrn_orient_matrix_UB_21      -0.0605628000
_diffrn_orient_matrix_UB_22      -0.0060964000
_diffrn_orient_matrix_UB_23      -0.0283391000
_diffrn_orient_matrix_UB_31      0.0146426000
_diffrn_orient_matrix_UB_32      -0.0119717000
_diffrn_orient_matrix_UB_33      -0.0552225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3913
_reflns_number_total             6440
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.7936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.00683(8) 0.55092(3) 0.34458(14) 0.0951(4) Uani 1 1 d . . . . .
N1 N 0.0399(2) 0.59097(8) 0.3390(4) 0.0812(9) Uani 1 1 d . . . . .
N2 N 0.1177(2) 0.52974(7) 0.4226(3) 0.0757(8) Uani 1 1 d . . . . .
N3 N 1.15204(18) 0.58281(6) 0.8943(3) 0.0542(6) Uani 1 1 d . . . . .
N4 N 0.80253(19) 0.79116(6) 0.7306(3) 0.0548(6) Uani 1 1 d . . . . .
C1 C 0.1610(2) 0.58941(8) 0.4022(4) 0.0549(7) Uani 1 1 d . . . . .
C2 C 0.2061(2) 0.55451(8) 0.4494(3) 0.0524(7) Uani 1 1 d . . . . .
C3 C 0.3315(2) 0.54864(8) 0.5155(3) 0.0542(7) Uani 1 1 d . . . . .
H3 H 0.361473 0.525756 0.545693 0.065 Uiso 1 1 calc R . . . .
C4 C 0.4087(2) 0.57711(7) 0.5347(3) 0.0454(6) Uani 1 1 d . . . . .
C5 C 0.3617(2) 0.61306(7) 0.4931(3) 0.0459(6) Uani 1 1 d . . . . .
C6 C 0.2404(2) 0.61866(7) 0.4255(3) 0.0537(7) Uani 1 1 d . . . . .
H6 H 0.210583 0.641561 0.395179 0.064 Uiso 1 1 calc R . . . .
C7 C 0.5369(3) 0.57259(8) 0.5920(4) 0.0556(7) Uani 1 1 d . . . . .
C8 C 0.6451(3) 0.57115(8) 0.6354(4) 0.0568(7) Uani 1 1 d . . . . .
C9 C 0.7741(2) 0.57229(8) 0.6931(4) 0.0540(7) Uani 1 1 d . . . . .
C10 C 0.8433(2) 0.54649(8) 0.7985(4) 0.0573(7) Uani 1 1 d . . . . .
H10 H 0.805429 0.526582 0.824686 0.069 Uiso 1 1 calc R . . . .
C11 C 0.9669(2) 0.54965(7) 0.8654(4) 0.0550(7) Uani 1 1 d . . . . .
H11 H 1.010858 0.532268 0.937944 0.066 Uiso 1 1 calc R . . . .
C12 C 1.0260(2) 0.57861(7) 0.8250(3) 0.0488(7) Uani 1 1 d . . . . .
C13 C 0.9578(3) 0.60371(8) 0.7145(4) 0.0648(8) Uani 1 1 d . . . . .
H13 H 0.996062 0.622844 0.682617 0.078 Uiso 1 1 calc R . . . .
C14 C 0.8340(2) 0.60071(8) 0.6511(4) 0.0658(9) Uani 1 1 d . . . . .
H14 H 0.790044 0.618127 0.578862 0.079 Uiso 1 1 calc R . . . .
C15 C 1.2293(2) 0.55272(7) 0.9488(3) 0.0473(6) Uani 1 1 d . . . . .
C16 C 1.2162(2) 0.52275(7) 0.8499(4) 0.0535(7) Uani 1 1 d . . . . .
H16 H 1.156195 0.522090 0.747141 0.064 Uiso 1 1 calc R . . . .
C17 C 1.2918(3) 0.49377(8) 0.9028(4) 0.0608(8) Uani 1 1 d . . . . .
H17 H 1.281252 0.473512 0.836346 0.073 Uiso 1 1 calc R . . . .
C18 C 1.3822(2) 0.49461(8) 1.0525(4) 0.0621(8) Uani 1 1 d . . . . .
H18 H 1.433375 0.475124 1.087181 0.074 Uiso 1 1 calc R . . . .
C19 C 1.3964(2) 0.52442(8) 1.1506(4) 0.0617(8) Uani 1 1 d . . . . .
H19 H 1.457470 0.525062 1.252345 0.074 Uiso 1 1 calc R . . . .
C20 C 1.3211(2) 0.55344(8) 1.0996(4) 0.0561(7) Uani 1 1 d . . . . .
H20 H 1.331885 0.573576 1.166848 0.067 Uiso 1 1 calc R . . . .
C21 C 1.2035(2) 0.61753(7) 0.9286(3) 0.0485(7) Uani 1 1 d . . . . .
C22 C 1.3036(2) 0.62612(8) 0.8846(4) 0.0587(7) Uani 1 1 d . . . . .
H22 H 1.335719 0.609296 0.830152 0.070 Uiso 1 1 calc R . . . .
C23 C 1.3566(3) 0.65923(10) 0.9201(4) 0.0740(10) Uani 1 1 d . . . . .
H23 H 1.424049 0.664697 0.889586 0.089 Uiso 1 1 calc R . . . .
C24 C 1.3104(3) 0.68395(9) 0.9998(5) 0.0824(11) Uani 1 1 d . . . . .
H24 H 1.346824 0.706247 1.025065 0.099 Uiso 1 1 calc R . . . .
C25 C 1.2108(4) 0.67614(9) 1.0429(4) 0.0806(10) Uani 1 1 d . . . . .
H25 H 1.179057 0.693309 1.096104 0.097 Uiso 1 1 calc R . . . .
C26 C 1.1561(3) 0.64279(8) 1.0082(4) 0.0649(8) Uani 1 1 d . . . . .
H26 H 1.088339 0.637567 1.038226 0.078 Uiso 1 1 calc R . . . .
C27 C 0.4425(2) 0.64275(7) 0.5273(4) 0.0535(7) Uani 1 1 d . . . . .
C28 C 0.5056(3) 0.66851(8) 0.5618(4) 0.0579(7) Uani 1 1 d . . . . .
C29 C 0.5813(3) 0.69966(8) 0.6022(3) 0.0525(7) Uani 1 1 d . . . . .
C30 C 0.6951(3) 0.69804(8) 0.7220(4) 0.0608(8) Uani 1 1 d . . . . .
H30 H 0.722514 0.676381 0.774078 0.073 Uiso 1 1 calc R . . . .
C31 C 0.7679(3) 0.72783(7) 0.7648(4) 0.0594(8) Uani 1 1 d . . . . .
H31 H 0.842803 0.726066 0.846394 0.071 Uiso 1 1 calc R . . . .
C32 C 0.7304(2) 0.76053(7) 0.6872(3) 0.0505(7) Uani 1 1 d . . . . .
C33 C 0.6180(2) 0.76196(7) 0.5649(4) 0.0538(7) Uani 1 1 d . . . . .
H33 H 0.591701 0.783362 0.509528 0.065 Uiso 1 1 calc R . . . .
C34 C 0.5453(2) 0.73227(8) 0.5247(4) 0.0586(8) Uani 1 1 d . . . . .
H34 H 0.470220 0.734085 0.443576 0.070 Uiso 1 1 calc R . . . .
C35 C 0.9272(2) 0.78926(7) 0.8252(3) 0.0497(7) Uani 1 1 d . . . . .
C36 C 1.0059(3) 0.76829(8) 0.7752(4) 0.0637(8) Uani 1 1 d . . . . .
H36 H 0.977729 0.754851 0.678473 0.076 Uiso 1 1 calc R . . . .
C37 C 1.1269(3) 0.76718(9) 0.8686(4) 0.0689(9) Uani 1 1 d . . . . .
H37 H 1.179549 0.752868 0.834692 0.083 Uiso 1 1 calc R . . . .
C38 C 1.1698(3) 0.78712(9) 1.0113(4) 0.0664(9) Uani 1 1 d . . . . .
H38 H 1.251052 0.786275 1.073877 0.080 Uiso 1 1 calc R . . . .
C39 C 1.0924(3) 0.80808(8) 1.0602(4) 0.0668(9) Uani 1 1 d . . . . .
H39 H 1.121325 0.821864 1.155680 0.080 Uiso 1 1 calc R . . . .
C40 C 0.9713(3) 0.80904(8) 0.9691(4) 0.0601(8) Uani 1 1 d . . . . .
H40 H 0.919117 0.823121 1.004864 0.072 Uiso 1 1 calc R . . . .
C41 C 0.7499(2) 0.82611(7) 0.6985(3) 0.0501(7) Uani 1 1 d . . . . .
C42 C 0.7979(3) 0.85110(9) 0.6182(4) 0.0700(9) Uani 1 1 d . . . . .
H42 H 0.864120 0.845540 0.585132 0.084 Uiso 1 1 calc R . . . .
C43 C 0.7443(4) 0.88529(10) 0.5873(5) 0.0877(12) Uani 1 1 d . . . . .
H43 H 0.774301 0.902320 0.531281 0.105 Uiso 1 1 calc R . . . .
C44 C 0.6481(4) 0.89354(10) 0.6394(5) 0.0858(11) Uani 1 1 d . . . . .
H44 H 0.613547 0.916153 0.619061 0.103 Uiso 1 1 calc R . . . .
C45 C 0.6035(3) 0.86898(9) 0.7200(4) 0.0777(10) Uani 1 1 d . . . . .
H45 H 0.538380 0.874685 0.755361 0.093 Uiso 1 1 calc R . . . .
C46 C 0.6542(3) 0.83558(8) 0.7499(4) 0.0587(8) Uani 1 1 d . . . . .
H46 H 0.623047 0.818921 0.806256 0.070 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.602(3) . ?
S1 N2 1.605(3) . ?
N1 C1 1.347(3) . ?
N2 C2 1.353(3) . ?
N3 C12 1.412(3) . ?
N3 C15 1.426(3) . ?
N3 C21 1.423(3) . ?
N4 C32 1.402(3) . ?
N4 C35 1.425(3) . ?
N4 C41 1.434(3) . ?
C1 C2 1.418(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.411(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 C5 1.453(4) . ?
C4 C7 1.432(4) . ?
C5 C6 1.368(3) . ?
C5 C27 1.428(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.202(3) . ?
C8 C9 1.433(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(4) . ?
C15 C20 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 C26 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.193(4) . ?
C28 C29 1.438(4) . ?
C29 C30 1.395(4) . ?
C29 C34 1.387(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(4) . ?
C32 C33 1.393(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 C40 1.382(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(4) . ?
C41 C46 1.375(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.412(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.349(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(4) . ?
C46 H46 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
N1 S1 N2 101.54(13) . . ?
C1 N1 S1 105.9(2) . . ?
C2 N2 S1 106.1(2) . . ?
C12 N3 C15 121.2(2) . . ?
C12 N3 C21 120.3(2) . . ?
C21 N3 C15 118.1(2) . . ?
C32 N4 C35 122.0(2) . . ?
C32 N4 C41 120.6(2) . . ?
C35 N4 C41 116.9(2) . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 C6 125.8(3) . . ?
C6 C1 C2 120.4(2) . . ?
N2 C2 C1 112.8(3) . . ?
N2 C2 C3 127.1(3) . . ?
C3 C2 C1 120.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 C7 121.9(2) . . ?
C7 C4 C5 117.8(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 C27 119.9(2) . . ?
C27 C5 C4 119.8(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C4 175.3(3) . . ?
C7 C8 C9 175.3(3) . . ?
C10 C9 C8 122.3(3) . . ?
C14 C9 C8 120.1(3) . . ?
C14 C9 C10 117.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 N3 121.4(2) . . ?
C13 C12 N3 120.3(2) . . ?
C13 C12 C11 118.2(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 N3 120.5(2) . . ?
C16 C15 C20 118.8(2) . . ?
C20 C15 N3 120.6(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 N3 119.9(3) . . ?
C22 C21 C26 119.1(3) . . ?
C26 C21 N3 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.2(3) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C5 175.6(3) . . ?
C27 C28 C29 179.6(4) . . ?
C30 C29 C28 120.7(3) . . ?
C34 C29 C28 121.9(3) . . ?
C34 C29 C30 117.4(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 N4 121.4(2) . . ?
C33 C32 N4 120.7(2) . . ?
C33 C32 C31 117.9(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C36 C35 N4 121.3(2) . . ?
C36 C35 C40 118.8(3) . . ?
C40 C35 N4 119.9(2) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 N4 119.6(3) . . ?
C46 C41 N4 121.2(2) . . ?
C46 C41 C42 119.2(3) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(4) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.7(3) . . ?
C45 C46 H46 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_181023_869_y_sq
_database_code_depnum_ccdc_archive 'CCDC 1887113'
loop_
_audit_author_name
_audit_author_address
'Zaibin Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2018-12-24 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, 2(C46 H26 N4 O2 S)'
_chemical_formula_sum            'C93 H54 Cl2 N8 O4 S2'
_chemical_formula_weight         1482.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o s'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1860(4)
_cell_length_b                   13.2712(5)
_cell_length_c                   32.6386(13)
_cell_angle_alpha                84.348(3)
_cell_angle_beta                 88.603(3)
_cell_angle_gamma                78.751(4)
_cell_volume                     3883.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2805
_cell_measurement_theta_min      1.9109
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            28987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.345
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -61.00   35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   72.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000  -60.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0182430000
_diffrn_orient_matrix_UB_12      -0.0500131000
_diffrn_orient_matrix_UB_13      0.0106316000
_diffrn_orient_matrix_UB_21      0.0765200000
_diffrn_orient_matrix_UB_22      0.0019382000
_diffrn_orient_matrix_UB_23      -0.0018634000
_diffrn_orient_matrix_UB_31      -0.0031853000
_diffrn_orient_matrix_UB_32      0.0221779000
_diffrn_orient_matrix_UB_33      0.0189846000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8490
_reflns_number_total             17854
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         17854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+0.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.2139
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43),
 C44(H44), C45(H45), C46(H46), C49(H49), C52(H52), C56(H56), C57(H57), C59(H59),
  C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C69(H69), C70(H70),
 C71(H71), C72(H72), C76(H76), C77(H77), C79(H79), C80(H80), C82(H82), C83(H83),
  C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.10619(15) 0.77445(12) 0.16620(5) 0.1382(6) Uani 1 1 d . . . . .
Cl2 Cl 0.79701(17) 0.77896(12) 0.17279(6) 0.1470(6) Uani 1 1 d . . . . .
C93 C 0.9555(6) 0.7372(4) 0.14547(14) 0.1074(16) Uani 1 1 d . . . . .
H93A H 0.942934 0.766031 0.116997 0.129 Uiso 1 1 calc R . . . .
H93B H 0.973511 0.662633 0.146027 0.129 Uiso 1 1 calc R . . . .
S1 S -0.03993(11) 0.52761(9) 0.34994(3) 0.0745(3) Uani 1 1 d . . . . .
O1 O 0.8997(2) 0.6998(2) -0.04189(7) 0.0705(7) Uani 1 1 d . . . . .
O2 O 1.2369(4) -0.0626(3) 0.08499(11) 0.1106(11) Uani 1 1 d . . . . .
N1 N 0.0938(3) 0.4294(2) 0.34926(8) 0.0687(8) Uani 1 1 d . . . . .
N2 N -0.0267(3) 0.5846(2) 0.30471(8) 0.0589(7) Uani 1 1 d . . . . .
N3 N 0.7217(3) 0.6399(2) 0.02348(8) 0.0628(8) Uani 1 1 d . . . . .
N4 N 1.0138(3) 0.0493(2) 0.13144(9) 0.0691(9) Uani 1 1 d . . . . .
C1 C 0.1572(3) 0.4380(3) 0.31172(8) 0.0484(8) Uani 1 1 d . . . . .
C2 C 0.0890(3) 0.5271(2) 0.28639(9) 0.0451(7) Uani 1 1 d . . . . .
C3 C 0.1453(3) 0.5499(2) 0.24685(9) 0.0462(7) Uani 1 1 d . . . . .
H3 H 0.101656 0.608804 0.230409 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2653(3) 0.4837(2) 0.23307(8) 0.0434(7) Uani 1 1 d . . . . .
C5 C 0.3314(3) 0.3907(2) 0.25804(9) 0.0452(7) Uani 1 1 d . . . . .
C6 C 0.2782(3) 0.3688(3) 0.29655(9) 0.0526(8) Uani 1 1 d . . . . .
H6 H 0.321069 0.309026 0.312607 0.063 Uiso 1 1 calc R . . . .
C7 C 0.3311(3) 0.5087(3) 0.19416(9) 0.0501(8) Uani 1 1 d . . . . .
C8 C 0.3893(3) 0.5318(3) 0.16257(10) 0.0538(8) Uani 1 1 d . . . . .
C9 C 0.4666(3) 0.5608(3) 0.12597(9) 0.0482(8) Uani 1 1 d . . . . .
C10 C 0.5037(4) 0.6561(3) 0.12007(11) 0.0728(11) Uani 1 1 d . . . . .
H10 H 0.473136 0.703481 0.139217 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5862(4) 0.6835(3) 0.08605(11) 0.0751(11) Uani 1 1 d . . . . .
H11 H 0.610489 0.748615 0.082393 0.090 Uiso 1 1 calc R . . . .
C12 C 0.6316(3) 0.6133(3) 0.05782(9) 0.0506(8) Uani 1 1 d . . . . .
C13 C 0.5924(3) 0.5190(3) 0.06287(9) 0.0523(8) Uani 1 1 d . . . . .
H13 H 0.620970 0.472465 0.043273 0.063 Uiso 1 1 calc R . . . .
C14 C 0.5105(3) 0.4917(3) 0.09687(9) 0.0514(8) Uani 1 1 d . . . . .
H14 H 0.485024 0.426873 0.100159 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6567(3) 0.6920(3) -0.01269(9) 0.0503(8) Uani 1 1 d . . . . .
C16 C 0.5057(3) 0.7177(3) -0.01808(10) 0.0605(9) Uani 1 1 d . . . . .
H16 H 0.443255 0.700723 0.003267 0.073 Uiso 1 1 calc R . . . .
C17 C 0.4445(4) 0.7683(3) -0.05453(12) 0.0759(11) Uani 1 1 d . . . . .
H17 H 0.341961 0.785413 -0.057498 0.091 Uiso 1 1 calc R . . . .
C18 C 0.5348(4) 0.7929(3) -0.08610(12) 0.0746(11) Uani 1 1 d . . . . .
H18 H 0.494123 0.825310 -0.110933 0.090 Uiso 1 1 calc R . . . .
C19 C 0.6879(4) 0.7696(3) -0.08112(10) 0.0633(9) Uani 1 1 d . . . . .
H19 H 0.749818 0.787823 -0.102374 0.076 Uiso 1 1 calc R . . . .
C20 C 0.7469(3) 0.7201(2) -0.04499(9) 0.0495(8) Uani 1 1 d . . . . .
C21 C 0.9616(3) 0.6520(2) -0.00527(9) 0.0498(8) Uani 1 1 d . . . . .
C22 C 0.8762(3) 0.6210(2) 0.02768(9) 0.0482(8) Uani 1 1 d . . . . .
C23 C 0.9487(3) 0.5729(3) 0.06297(10) 0.0562(9) Uani 1 1 d . . . . .
H23 H 0.893910 0.550664 0.085204 0.067 Uiso 1 1 calc R . . . .
C24 C 1.1006(4) 0.5574(3) 0.06573(11) 0.0656(10) Uani 1 1 d . . . . .
H24 H 1.147609 0.525330 0.089818 0.079 Uiso 1 1 calc R . . . .
C25 C 1.1827(4) 0.5889(3) 0.03327(12) 0.0708(11) Uani 1 1 d . . . . .
H25 H 1.285575 0.577728 0.035142 0.085 Uiso 1 1 calc R . . . .
C26 C 1.1127(3) 0.6373(3) -0.00231(11) 0.0637(10) Uani 1 1 d . . . . .
H26 H 1.168300 0.659888 -0.024295 0.076 Uiso 1 1 calc R . . . .
C27 C 0.4533(3) 0.3233(3) 0.24025(9) 0.0524(8) Uani 1 1 d . . . . .
C28 C 0.5535(3) 0.2723(3) 0.22332(10) 0.0560(9) Uani 1 1 d . . . . .
C29 C 0.6729(3) 0.2152(3) 0.20097(10) 0.0495(8) Uani 1 1 d . . . . .
C30 C 0.7252(3) 0.2605(3) 0.16461(10) 0.0536(8) Uani 1 1 d . . . . .
H30 H 0.683754 0.328404 0.155392 0.064 Uiso 1 1 calc R . . . .
C31 C 0.8368(3) 0.2063(3) 0.14227(10) 0.0543(8) Uani 1 1 d . . . . .
H31 H 0.870676 0.237579 0.118113 0.065 Uiso 1 1 calc R . . . .
C32 C 0.8992(3) 0.1056(3) 0.15546(10) 0.0536(8) Uani 1 1 d . . . . .
C33 C 0.8504(4) 0.0605(3) 0.19162(11) 0.0632(9) Uani 1 1 d . . . . .
H33 H 0.893990 -0.006868 0.200908 0.076 Uiso 1 1 calc R . . . .
C34 C 0.7383(4) 0.1137(3) 0.21420(11) 0.0632(9) Uani 1 1 d . . . . .
H34 H 0.705839 0.081911 0.238443 0.076 Uiso 1 1 calc R . . . .
C35 C 0.9744(5) -0.0009(3) 0.09850(11) 0.0673(10) Uani 1 1 d . . . . .
C36 C 0.8305(5) 0.0011(3) 0.08767(12) 0.0816(12) Uani 1 1 d . . . . .
H36 H 0.753633 0.036051 0.103007 0.098 Uiso 1 1 calc R . . . .
C37 C 0.7968(7) -0.0472(4) 0.05468(15) 0.1079(17) Uani 1 1 d . . . . .
H37 H 0.698467 -0.043480 0.047429 0.130 Uiso 1 1 calc R . . . .
C38 C 0.9098(9) -0.1007(4) 0.03268(15) 0.121(2) Uani 1 1 d . . . . .
H38 H 0.888161 -0.133484 0.010319 0.146 Uiso 1 1 calc R . . . .
C39 C 1.0563(8) -0.1062(4) 0.04355(15) 0.1096(17) Uani 1 1 d . . . . .
H39 H 1.132550 -0.143785 0.028831 0.132 Uiso 1 1 calc R . . . .
C40 C 1.0887(6) -0.0564(3) 0.07596(12) 0.0832(12) Uani 1 1 d . . . . .
C41 C 1.2701(4) -0.0281(3) 0.12120(14) 0.0766(11) Uani 1 1 d . . . . .
C42 C 1.1626(4) 0.0283(3) 0.14474(11) 0.0592(9) Uani 1 1 d . . . . .
C43 C 1.2057(4) 0.0643(3) 0.17978(11) 0.0639(9) Uani 1 1 d . . . . .
H43 H 1.134922 0.102057 0.196063 0.077 Uiso 1 1 calc R . . . .
C44 C 1.3535(4) 0.0447(3) 0.19091(14) 0.0837(12) Uani 1 1 d . . . . .
H44 H 1.381581 0.071220 0.214183 0.100 Uiso 1 1 calc R . . . .
C45 C 1.4575(5) -0.0125(4) 0.16833(19) 0.1011(16) Uani 1 1 d . . . . .
H45 H 1.556388 -0.026747 0.176415 0.121 Uiso 1 1 calc R . . . .
C46 C 1.4167(5) -0.0493(3) 0.13354(19) 0.0998(16) Uani 1 1 d . . . . .
H46 H 1.488198 -0.088988 0.118052 0.120 Uiso 1 1 calc R . . . .
S2 S 1.09545(10) 0.34905(9) 0.17080(3) 0.0717(3) Uani 1 1 d . . . . .
O3 O 0.1016(2) 0.3241(2) 0.56545(6) 0.0820(9) Uani 1 1 d . . . . .
O4 O -0.2204(3) 1.0935(2) 0.34936(10) 0.0993(11) Uani 1 1 d . . . . .
N5 N 0.9638(3) 0.4492(2) 0.16808(8) 0.0636(8) Uani 1 1 d . . . . .
N6 N 1.0655(3) 0.2943(2) 0.21537(8) 0.0596(7) Uani 1 1 d . . . . .
N7 N 0.2854(3) 0.3485(2) 0.49691(7) 0.0614(8) Uani 1 1 d . . . . .
N8 N -0.0032(3) 0.9292(2) 0.32679(10) 0.0755(10) Uani 1 1 d . . . . .
C47 C 0.8887(3) 0.4429(3) 0.20396(9) 0.0497(8) Uani 1 1 d . . . . .
C48 C 0.9463(3) 0.3551(2) 0.23095(9) 0.0444(7) Uani 1 1 d . . . . .
C49 C 0.8804(3) 0.3368(2) 0.26966(9) 0.0457(7) Uani 1 1 d . . . . .
H49 H 0.917627 0.278084 0.287079 0.055 Uiso 1 1 calc R . . . .
C50 C 0.7606(3) 0.4071(2) 0.28107(8) 0.0421(7) Uani 1 1 d . . . . .
C51 C 0.7019(3) 0.4980(2) 0.25363(9) 0.0440(7) Uani 1 1 d . . . . .
C52 C 0.7640(3) 0.5145(3) 0.21576(9) 0.0513(8) Uani 1 1 d . . . . .
H52 H 0.724695 0.572109 0.198020 0.062 Uiso 1 1 calc R . . . .
C53 C 0.6889(3) 0.3922(3) 0.31977(9) 0.0483(8) Uani 1 1 d . . . . .
C54 C 0.6253(3) 0.3829(3) 0.35182(9) 0.0509(8) Uani 1 1 d . . . . .
C55 C 0.5444(3) 0.3729(3) 0.38974(9) 0.0462(8) Uani 1 1 d . . . . .
C56 C 0.5101(4) 0.2792(3) 0.40448(10) 0.0603(9) Uani 1 1 d . . . . .
H56 H 0.543499 0.221418 0.390354 0.072 Uiso 1 1 calc R . . . .
C57 C 0.4265(4) 0.2701(3) 0.44004(10) 0.0640(9) Uani 1 1 d . . . . .
H57 H 0.403532 0.206766 0.449699 0.077 Uiso 1 1 calc R . . . .
C58 C 0.3777(3) 0.3556(3) 0.46104(8) 0.0509(8) Uani 1 1 d . . . . .
C59 C 0.4153(3) 0.4477(3) 0.44709(10) 0.0575(9) Uani 1 1 d . . . . .
H59 H 0.385010 0.504733 0.461859 0.069 Uiso 1 1 calc R . . . .
C60 C 0.4973(3) 0.4576(3) 0.41157(9) 0.0562(9) Uani 1 1 d . . . . .
H60 H 0.520908 0.521029 0.402280 0.067 Uiso 1 1 calc R . . . .
C61 C 0.3470(3) 0.3067(3) 0.53512(9) 0.0516(8) Uani 1 1 d . . . . .
C62 C 0.4978(4) 0.2754(3) 0.54108(10) 0.0671(10) Uani 1 1 d . . . . .
H62 H 0.562681 0.279588 0.518939 0.081 Uiso 1 1 calc R . . . .
C63 C 0.5530(4) 0.2377(4) 0.57978(12) 0.0843(13) Uani 1 1 d . . . . .
H63 H 0.655033 0.218161 0.583489 0.101 Uiso 1 1 calc R . . . .
C64 C 0.4599(5) 0.2288(4) 0.61264(11) 0.0830(13) Uani 1 1 d . . . . .
H64 H 0.498291 0.203748 0.638576 0.100 Uiso 1 1 calc R . . . .
C65 C 0.3084(4) 0.2574(3) 0.60704(10) 0.0730(11) Uani 1 1 d . . . . .
H65 H 0.243800 0.250930 0.629100 0.088 Uiso 1 1 calc R . . . .
C66 C 0.2548(3) 0.2950(3) 0.56902(9) 0.0557(9) Uani 1 1 d . . . . .
C67 C 0.0425(3) 0.3433(3) 0.52616(9) 0.0559(9) Uani 1 1 d . . . . .
C68 C 0.1309(3) 0.3578(2) 0.49181(8) 0.0463(8) Uani 1 1 d . . . . .
C69 C 0.0632(3) 0.3818(3) 0.45401(9) 0.0545(8) Uani 1 1 d . . . . .
H69 H 0.119913 0.393227 0.430635 0.065 Uiso 1 1 calc R . . . .
C70 C -0.0879(3) 0.3890(3) 0.45044(10) 0.0602(9) Uani 1 1 d . . . . .
H70 H -0.132522 0.404867 0.424727 0.072 Uiso 1 1 calc R . . . .
C71 C -0.1721(4) 0.3729(3) 0.48478(12) 0.0695(10) Uani 1 1 d . . . . .
H71 H -0.274082 0.378079 0.482406 0.083 Uiso 1 1 calc R . . . .
C72 C -0.1066(4) 0.3492(3) 0.52243(11) 0.0674(10) Uani 1 1 d . . . . .
H72 H -0.163643 0.337025 0.545647 0.081 Uiso 1 1 calc R . . . .
C73 C 0.5779(3) 0.5706(3) 0.26663(10) 0.0516(8) Uani 1 1 d . . . . .
C74 C 0.4730(3) 0.6311(3) 0.27669(10) 0.0548(8) Uani 1 1 d . . . . .
C75 C 0.3473(3) 0.7048(3) 0.28881(11) 0.0520(8) Uani 1 1 d . . . . .
C76 C 0.2770(3) 0.6898(3) 0.32651(11) 0.0593(9) Uani 1 1 d . . . . .
H76 H 0.309698 0.630099 0.343841 0.071 Uiso 1 1 calc R . . . .
C77 C 0.1592(3) 0.7627(3) 0.33839(11) 0.0620(10) Uani 1 1 d . . . . .
H77 H 0.112393 0.752064 0.363602 0.074 Uiso 1 1 calc R . . . .
C78 C 0.1113(3) 0.8506(3) 0.31292(11) 0.0568(9) Uani 1 1 d . . . . .
C79 C 0.1771(4) 0.8656(3) 0.27517(12) 0.0679(10) Uani 1 1 d . . . . .
H79 H 0.142567 0.924975 0.257847 0.081 Uiso 1 1 calc R . . . .
C80 C 0.2950(3) 0.7921(3) 0.26275(11) 0.0626(9) Uani 1 1 d . . . . .
H80 H 0.338446 0.801805 0.236997 0.075 Uiso 1 1 calc R . . . .
C81 C -0.1511(3) 0.9378(3) 0.31490(10) 0.0528(8) Uani 1 1 d . . . . .
C82 C -0.1961(3) 0.8669(3) 0.29221(10) 0.0579(9) Uani 1 1 d . . . . .
H82 H -0.126373 0.812214 0.283623 0.069 Uiso 1 1 calc R . . . .
C83 C -0.3439(4) 0.8766(3) 0.28214(11) 0.0674(10) Uani 1 1 d . . . . .
H83 H -0.373456 0.828085 0.267112 0.081 Uiso 1 1 calc R . . . .
C84 C -0.4468(4) 0.9577(3) 0.29436(11) 0.0727(11) Uani 1 1 d . . . . .
H84 H -0.546013 0.964631 0.287367 0.087 Uiso 1 1 calc R . . . .
C85 C -0.4033(4) 1.0290(3) 0.31698(11) 0.0706(11) Uani 1 1 d . . . . .
H85 H -0.473120 1.083643 0.325545 0.085 Uiso 1 1 calc R . . . .
C86 C -0.2567(3) 1.0190(3) 0.32676(10) 0.0600(9) Uani 1 1 d . . . . .
C87 C -0.0729(4) 1.0892(3) 0.35780(11) 0.0645(10) Uani 1 1 d . . . . .
C88 C 0.0360(3) 1.0073(3) 0.34762(10) 0.0572(9) Uani 1 1 d . . . . .
C89 C 0.1805(4) 1.0074(3) 0.35834(12) 0.0703(11) Uani 1 1 d . . . . .
H89 H 0.255795 0.953730 0.351634 0.084 Uiso 1 1 calc R . . . .
C90 C 0.2151(5) 1.0852(4) 0.37871(15) 0.0971(15) Uani 1 1 d . . . . .
H90 H 0.312730 1.083708 0.386019 0.117 Uiso 1 1 calc R . . . .
C91 C 0.1043(5) 1.1655(4) 0.38825(16) 0.1055(16) Uani 1 1 d . . . . .
H91 H 0.127392 1.219201 0.401515 0.127 Uiso 1 1 calc R . . . .
C92 C -0.0395(5) 1.1663(3) 0.37825(13) 0.0857(13) Uani 1 1 d . . . . .
H92 H -0.114625 1.219567 0.385415 0.103 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C93 1.731(5) . ?
Cl2 C93 1.715(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
S1 N1 1.609(3) . ?
S1 N2 1.604(3) . ?
O1 C20 1.381(4) . ?
O1 C21 1.377(3) . ?
O2 C40 1.385(5) . ?
O2 C41 1.371(5) . ?
N1 C1 1.348(4) . ?
N2 C2 1.346(4) . ?
N3 C12 1.434(4) . ?
N3 C15 1.393(4) . ?
N3 C22 1.400(4) . ?
N4 C32 1.431(4) . ?
N4 C35 1.409(4) . ?
N4 C42 1.411(4) . ?
C1 C2 1.420(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.406(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C4 C5 1.446(4) . ?
C4 C7 1.430(4) . ?
C5 C6 1.363(4) . ?
C5 C27 1.439(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.191(4) . ?
C8 C9 1.433(4) . ?
C9 C10 1.368(5) . ?
C9 C14 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 C13 1.363(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(4) . ?
C15 C20 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.368(4) . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.190(4) . ?
C28 C29 1.433(4) . ?
C29 C30 1.395(4) . ?
C29 C34 1.394(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(4) . ?
C32 C33 1.375(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(5) . ?
C35 C40 1.397(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(6) . ?
C41 C42 1.384(5) . ?
C41 C46 1.383(6) . ?
C42 C43 1.377(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.351(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(7) . ?
C46 H46 0.9300 . ?
S2 N5 1.610(3) . ?
S2 N6 1.603(3) . ?
O3 C66 1.389(4) . ?
O3 C67 1.386(4) . ?
O4 C86 1.384(4) . ?
O4 C87 1.379(4) . ?
N5 C47 1.348(4) . ?
N6 C48 1.349(3) . ?
N7 C58 1.435(4) . ?
N7 C61 1.400(4) . ?
N7 C68 1.413(4) . ?
N8 C78 1.429(4) . ?
N8 C81 1.401(4) . ?
N8 C88 1.401(4) . ?
C47 C48 1.411(4) . ?
C47 C52 1.411(4) . ?
C48 C49 1.407(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.367(4) . ?
C50 C51 1.451(4) . ?
C50 C53 1.425(4) . ?
C51 C52 1.365(4) . ?
C51 C73 1.426(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.193(4) . ?
C54 C55 1.436(4) . ?
C55 C56 1.380(5) . ?
C55 C60 1.383(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.384(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(5) . ?
C58 C59 1.367(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.376(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.379(4) . ?
C61 C66 1.392(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.366(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.381(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.358(4) . ?
C67 C68 1.389(4) . ?
C67 C72 1.363(4) . ?
C68 C69 1.376(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.380(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.370(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.363(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.190(4) . ?
C74 C75 1.435(4) . ?
C75 C76 1.391(5) . ?
C75 C80 1.380(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.379(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.369(5) . ?
C78 C79 1.373(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.390(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.381(5) . ?
C81 C86 1.382(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.384(4) . ?
C83 H83 0.9300 . ?
C83 C84 1.372(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.378(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.370(4) . ?
C87 C88 1.387(4) . ?
C87 C92 1.362(5) . ?
C88 C89 1.382(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.372(5) . ?
C90 H90 0.9300 . ?
C90 C91 1.376(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.366(6) . ?
C92 H92 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
Cl1 C93 H93A 109.5 . . ?
Cl1 C93 H93B 109.5 . . ?
Cl2 C93 Cl1 110.6(2) . . ?
Cl2 C93 H93A 109.5 . . ?
Cl2 C93 H93B 109.5 . . ?
H93A C93 H93B 108.1 . . ?
N2 S1 N1 101.38(14) . . ?
C21 O1 C20 117.9(2) . . ?
C41 O2 C40 117.9(3) . . ?
C1 N1 S1 105.9(2) . . ?
C2 N2 S1 106.1(2) . . ?
C15 N3 C12 120.6(2) . . ?
C15 N3 C22 119.7(2) . . ?
C22 N3 C12 119.4(2) . . ?
C35 N4 C32 119.2(3) . . ?
C35 N4 C42 119.3(3) . . ?
C42 N4 C32 120.5(3) . . ?
N1 C1 C2 113.3(3) . . ?
N1 C1 C6 126.6(3) . . ?
C6 C1 C2 120.0(3) . . ?
N2 C2 C1 113.3(3) . . ?
N2 C2 C3 126.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 C7 119.7(3) . . ?
C7 C4 C5 119.2(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 C27 122.3(3) . . ?
C27 C5 C4 117.1(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C4 177.3(3) . . ?
C7 C8 C9 176.5(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 C14 118.8(3) . . ?
C14 C9 C8 120.8(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 N3 119.5(3) . . ?
C13 C12 N3 120.6(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 N3 122.8(3) . . ?
C16 C15 C20 117.8(3) . . ?
C20 C15 N3 119.4(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
O1 C20 C15 121.8(3) . . ?
C19 C20 O1 117.0(3) . . ?
C19 C20 C15 121.3(3) . . ?
O1 C21 C22 122.5(3) . . ?
C26 C21 O1 116.7(3) . . ?
C26 C21 C22 120.8(3) . . ?
C21 C22 N3 118.7(3) . . ?
C23 C22 N3 123.2(3) . . ?
C23 C22 C21 118.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C5 175.6(4) . . ?
C27 C28 C29 176.8(4) . . ?
C30 C29 C28 120.0(3) . . ?
C34 C29 C28 121.8(3) . . ?
C34 C29 C30 118.2(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 N4 119.7(3) . . ?
C33 C32 N4 120.9(3) . . ?
C33 C32 C31 119.4(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 N4 123.6(3) . . ?
C36 C35 C40 118.5(4) . . ?
C40 C35 N4 117.9(4) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
O2 C40 C35 122.1(4) . . ?
C39 C40 O2 117.7(4) . . ?
C39 C40 C35 120.2(5) . . ?
O2 C41 C42 122.0(4) . . ?
O2 C41 C46 118.0(4) . . ?
C46 C41 C42 120.0(4) . . ?
C41 C42 N4 119.0(3) . . ?
C43 C42 N4 122.5(3) . . ?
C43 C42 C41 118.5(3) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(4) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
N6 S2 N5 101.35(13) . . ?
C67 O3 C66 117.7(2) . . ?
C87 O4 C86 118.3(3) . . ?
C47 N5 S2 105.5(2) . . ?
C48 N6 S2 106.2(2) . . ?
C61 N7 C58 120.8(2) . . ?
C61 N7 C68 118.1(2) . . ?
C68 N7 C58 118.9(2) . . ?
C81 N8 C78 121.1(3) . . ?
C88 N8 C78 119.1(3) . . ?
C88 N8 C81 119.3(3) . . ?
N5 C47 C48 113.9(3) . . ?
N5 C47 C52 126.0(3) . . ?
C52 C47 C48 120.0(3) . . ?
N6 C48 C47 113.0(3) . . ?
N6 C48 C49 125.8(3) . . ?
C49 C48 C47 121.1(2) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.5(3) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 C53 121.0(3) . . ?
C53 C50 C51 118.4(2) . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 C73 120.0(3) . . ?
C73 C51 C50 119.3(3) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 C47 118.9(3) . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C50 177.7(3) . . ?
C53 C54 C55 178.2(3) . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 C60 119.1(3) . . ?
C60 C55 C54 120.4(3) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 N7 120.2(3) . . ?
C59 C58 N7 120.1(3) . . ?
C59 C58 C57 119.6(3) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C55 C60 H60 120.1 . . ?
C59 C60 C55 119.7(3) . . ?
C59 C60 H60 120.1 . . ?
C62 C61 N7 122.7(3) . . ?
C62 C61 C66 117.4(3) . . ?
C66 C61 N7 119.9(3) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.5(3) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.3(3) . . ?
C66 C65 H65 120.3 . . ?
O3 C66 C61 120.8(3) . . ?
C65 C66 O3 116.7(3) . . ?
C65 C66 C61 122.5(3) . . ?
O3 C67 C68 121.4(3) . . ?
C72 C67 O3 117.6(3) . . ?
C72 C67 C68 121.0(3) . . ?
C67 C68 N7 119.2(2) . . ?
C69 C68 N7 122.7(3) . . ?
C69 C68 C67 118.1(3) . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.7(3) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(3) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(3) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C51 178.6(3) . . ?
C73 C74 C75 179.5(4) . . ?
C76 C75 C74 121.0(3) . . ?
C80 C75 C74 119.7(3) . . ?
C80 C75 C76 119.2(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.5(3) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.7(3) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 N8 119.3(3) . . ?
C77 C78 C79 120.5(3) . . ?
C79 C78 N8 120.1(3) . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.2(3) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 119.7(3) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 N8 122.4(3) . . ?
C82 C81 C86 118.4(3) . . ?
C86 C81 N8 119.1(3) . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.6(3) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(4) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.1(3) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.6(3) . . ?
C86 C85 H85 120.2 . . ?
C81 C86 O4 122.0(3) . . ?
C85 C86 O4 116.7(3) . . ?
C85 C86 C81 121.3(4) . . ?
O4 C87 C88 121.4(3) . . ?
C92 C87 O4 117.1(3) . . ?
C92 C87 C88 121.4(3) . . ?
C87 C88 N8 119.6(3) . . ?
C89 C88 N8 122.8(3) . . ?
C89 C88 C87 117.6(3) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.2(3) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 H90 120.2 . . ?
C89 C90 C91 119.6(4) . . ?
C91 C90 H90 120.2 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0(4) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C91 120.0(4) . . ?
C87 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
