# 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_x_1
_database_code_depnum_ccdc_archive 'CCDC 1868667'
loop_
_audit_author_name
_audit_author_address
'Xuan Zeng'
;Wuhan University
China
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;
_audit_creation_date             2018-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H34 N2 O4 S2, C H Cl3'
_chemical_formula_sum            'C50 H35 Cl3 N2 O4 S2'
_chemical_formula_weight         898.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.3771(3)
_cell_length_b                   37.6178(7)
_cell_length_c                   9.1884(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.958(2)
_cell_angle_gamma                90
_cell_volume                     4133.15(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6336
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3400
_cell_measurement_theta_min      2.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16821
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.436
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  78.50   0.75    0.75    --   40.98 -99.00 -90.00   86
  2  ω     26.00 108.50   0.75    0.75    --  106.95 -95.00 -90.00  110
  3  ω     79.00 105.25   0.75    0.75    --  106.95 -95.00-180.00   35
  4  ω     34.00  61.00   0.75    0.75    --  106.95 -95.00-180.00   36
  5  ω      6.00  50.25   0.75    0.75    --   40.98 -99.00-180.00   59
  6  ω     79.75 178.00   0.75    0.75    --  106.95  30.00-180.00  131
  7  ω    123.00 149.25   0.75    0.75    --  106.95  61.00 -60.00   35
  8  ω    120.00 174.00   0.75    0.75    --  106.95 111.00 -30.00   72
  9  ω    114.00 142.50   0.75    0.75    --  106.95 178.00-120.00   38
 10  ω    102.00 147.00   0.75    0.75    --  106.95 111.00   0.00   60
 11  ω    107.00 162.50   0.75    0.75    --  106.95 111.00 120.00   74
 12  ω     81.00 107.25   0.75    0.75    --  106.95  61.00 -60.00   35
 13  ω   -118.00 -27.25   0.75    0.75    --  -40.98 -19.00-120.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1052026000
_diffrn_orient_matrix_UB_12      0.0229042000
_diffrn_orient_matrix_UB_13      0.0126672000
_diffrn_orient_matrix_UB_21      -0.0705999000
_diffrn_orient_matrix_UB_22      0.0339503000
_diffrn_orient_matrix_UB_23      -0.0056274000
_diffrn_orient_matrix_UB_31      0.0233866000
_diffrn_orient_matrix_UB_32      -0.0005840000
_diffrn_orient_matrix_UB_33      0.1729756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6627
_reflns_number_total             8036
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         -0.410
_refine_diff_density_rms         0.078
_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     550
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+1.1884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C50(H50)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C22(H22), C15(H15), C6(H6), C21(H21), C43(H43), C31(H31), C28(H28),
 C24(H24), C13(H13), C3(H3), C42(H42), C18(H18), C27(H27), C12(H12), C5(H5),
 C17(H17), C40(H40), C34(H34), C16(H16), C39(H39), C10(H10), C23(H23), C30(H30),
  C4(H4), C37(H37), C35(H35), C33(H33), C36(H36), C49(H49), C45(H45), C46(H46),
 C47(H47), C48(H48)
;
_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
S2 S 0.74080(5) 0.28660(2) -0.37428(6) 0.01595(14) Uani 1 1 d . . . . .
S1 S 0.85896(5) 0.62962(2) 0.95015(7) 0.01980(15) Uani 1 1 d . . . . .
Cl3 Cl 0.80190(6) 0.69563(2) 1.28112(9) 0.03716(19) Uani 1 1 d . . . . .
Cl1 Cl 0.73113(8) 0.62954(2) 1.38960(8) 0.0439(2) Uani 1 1 d . . . . .
Cl2 Cl 0.56858(7) 0.68265(3) 1.25746(15) 0.0620(3) Uani 1 1 d . . . . .
O4 O 0.73663(16) 0.25090(5) -0.3180(2) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.83368(15) 0.29730(5) -0.4308(2) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.74910(18) 0.63691(5) 0.9694(2) 0.0316(5) Uani 1 1 d . . . . .
O1 O 0.9448(2) 0.61726(5) 1.0770(2) 0.0323(5) Uani 1 1 d . . . . .
N00A N 0.77744(16) 0.50901(5) 0.5167(2) 0.0155(4) Uani 1 1 d . . . . .
N00B N 0.71274(17) 0.38585(5) 0.1201(2) 0.0163(4) Uani 1 1 d . . . . .
C9 C 0.79612(18) 0.38680(6) 0.2582(2) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.61689(18) 0.43696(6) 0.1907(2) 0.0124(4) Uani 1 1 d . . . . .
C14 C 0.77650(18) 0.47846(6) 0.2823(3) 0.0124(4) Uani 1 1 d . . . . .
C8 C 0.79805(19) 0.41459(6) 0.3594(3) 0.0124(4) Uani 1 1 d . . . . .
C20 C 0.67435(18) 0.45324(6) 0.4635(2) 0.0122(4) Uani 1 1 d . . . . .
C1 C 0.61812(19) 0.40798(6) 0.0958(3) 0.0135(4) Uani 1 1 d . . . . .
C19 C 0.80526(18) 0.50790(6) 0.3775(3) 0.0138(5) Uani 1 1 d . . . . .
C25 C 0.70937(19) 0.48264(6) 0.5567(3) 0.0138(4) Uani 1 1 d . . . . .
C26 C 0.8006(2) 0.54047(6) 0.6087(3) 0.0147(5) Uani 1 1 d . . . . .
C11 C 0.9547(2) 0.35973(7) 0.4330(3) 0.0167(5) Uani 1 1 d . . . . .
H11 H 1.006814 0.341437 0.457138 0.020 Uiso 1 1 calc R . . . .
C22 C 0.57249(19) 0.43083(6) 0.6384(3) 0.0159(5) Uani 1 1 d . . . . .
H22 H 0.525461 0.413940 0.663462 0.019 Uiso 1 1 calc R . . . .
C7 C 0.71595(18) 0.44592(6) 0.3232(2) 0.0120(4) Uani 1 1 d . . . . .
C15 C 0.80594(19) 0.47840(6) 0.1446(3) 0.0150(5) Uani 1 1 d . . . . .
H15 H 0.786906 0.458910 0.080818 0.018 Uiso 1 1 calc R . . . .
C6 C 0.52390(19) 0.40114(6) -0.0239(3) 0.0148(5) Uani 1 1 d . . . . .
H6 H 0.523568 0.381543 -0.085776 0.018 Uiso 1 1 calc R . . . .
C38 C 0.72199(19) 0.36159(7) 0.0029(3) 0.0156(5) Uani 1 1 d . . . . .
C21 C 0.60567(19) 0.42797(6) 0.5054(3) 0.0148(5) Uani 1 1 d . . . . .
H21 H 0.581319 0.408613 0.442517 0.018 Uiso 1 1 calc R . . . .
C43 C 0.7560(2) 0.37451(7) -0.1192(3) 0.0163(5) Uani 1 1 d . . . . .
H43 H 0.775073 0.398353 -0.122590 0.020 Uiso 1 1 calc R . . . .
C31 C 0.9094(2) 0.54748(7) 0.6935(3) 0.0174(5) Uani 1 1 d . . . . .
H31 H 0.968314 0.533064 0.684222 0.021 Uiso 1 1 calc R . . . .
C28 C 0.7318(2) 0.59092(7) 0.7184(3) 0.0183(5) Uani 1 1 d . . . . .
H28 H 0.673044 0.605462 0.727145 0.022 Uiso 1 1 calc R . . . .
C41 C 0.73267(19) 0.31626(6) -0.2279(3) 0.0145(5) Uani 1 1 d . . . . .
C24 C 0.67927(19) 0.48484(7) 0.6939(3) 0.0163(5) Uani 1 1 d . . . . .
H24 H 0.705646 0.503633 0.759141 0.020 Uiso 1 1 calc R . . . .
C13 C 0.87941(19) 0.41414(6) 0.4972(3) 0.0153(5) Uani 1 1 d . . . . .
H13 H 0.881485 0.432657 0.564912 0.018 Uiso 1 1 calc R . . . .
C3 C 0.5223(2) 0.45898(6) 0.1598(3) 0.0160(5) Uani 1 1 d . . . . .
H3 H 0.521032 0.478324 0.222335 0.019 Uiso 1 1 calc R . . . .
C42 C 0.7618(2) 0.35185(7) -0.2370(3) 0.0178(5) Uani 1 1 d . . . . .
H42 H 0.784504 0.360260 -0.319569 0.021 Uiso 1 1 calc R . . . .
C18 C 0.8613(2) 0.53653(7) 0.3317(3) 0.0175(5) Uani 1 1 d . . . . .
H18 H 0.879485 0.556333 0.393815 0.021 Uiso 1 1 calc R . . . .
C27 C 0.71309(19) 0.56253(7) 0.6179(3) 0.0164(5) Uani 1 1 d . . . . .
H27 H 0.641667 0.558378 0.556763 0.020 Uiso 1 1 calc R . . . .
C12 C 0.9569(2) 0.38693(7) 0.5356(3) 0.0170(5) Uani 1 1 d . . . . .
H12 H 1.009365 0.386883 0.628534 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4316(2) 0.42329(7) -0.0507(3) 0.0168(5) Uani 1 1 d . . . . .
H5 H 0.369522 0.418324 -0.129705 0.020 Uiso 1 1 calc R . . . .
C29 C 0.8398(2) 0.59714(6) 0.8055(3) 0.0170(5) Uani 1 1 d . . . . .
C17 C 0.8902(2) 0.53587(7) 0.1959(3) 0.0186(5) Uani 1 1 d . . . . .
H17 H 0.927995 0.554990 0.167931 0.022 Uiso 1 1 calc R . . . .
C40 C 0.7007(2) 0.30301(6) -0.1046(3) 0.0161(5) Uani 1 1 d . . . . .
H40 H 0.682995 0.279081 -0.099961 0.019 Uiso 1 1 calc R . . . .
C34 C 1.0220(2) 0.72142(7) 0.9467(3) 0.0204(5) Uani 1 1 d . . . . .
H34 H 1.075896 0.734603 1.014472 0.025 Uiso 1 1 calc R . . . .
C16 C 0.8624(2) 0.50651(7) 0.1011(3) 0.0170(5) Uani 1 1 d . . . . .
H16 H 0.881685 0.505841 0.009816 0.020 Uiso 1 1 calc R . . . .
C39 C 0.6955(2) 0.32590(7) 0.0121(3) 0.0163(5) Uani 1 1 d . . . . .
H39 H 0.674389 0.317400 0.095745 0.020 Uiso 1 1 calc R . . . .
C10 C 0.8762(2) 0.35944(7) 0.2953(3) 0.0171(5) Uani 1 1 d . . . . .
H10 H 0.876329 0.341177 0.227102 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6111(2) 0.45949(7) 0.7331(3) 0.0164(5) Uani 1 1 d . . . . .
H23 H 0.590880 0.461602 0.823430 0.020 Uiso 1 1 calc R . . . .
C30 C 0.9289(2) 0.57611(7) 0.7917(3) 0.0186(5) Uani 1 1 d . . . . .
H30 H 1.001116 0.581210 0.848053 0.022 Uiso 1 1 calc R . . . .
C4 C 0.4310(2) 0.45284(7) 0.0394(3) 0.0182(5) Uani 1 1 d . . . . .
H4 H 0.370231 0.468256 0.019141 0.022 Uiso 1 1 calc R . . . .
C32 C 0.9076(2) 0.66955(6) 0.8857(3) 0.0159(5) Uani 1 1 d . . . . .
C37 C 0.8591(2) 0.68222(7) 0.7430(3) 0.0197(5) Uani 1 1 d . . . . .
H37 H 0.804355 0.669164 0.675927 0.024 Uiso 1 1 calc R . . . .
C35 C 0.9746(2) 0.73452(7) 0.8028(3) 0.0214(5) Uani 1 1 d . . . . .
H35 H 0.997018 0.756472 0.774327 0.026 Uiso 1 1 calc R . . . .
C33 C 0.9885(2) 0.68856(7) 0.9891(3) 0.0188(5) Uani 1 1 d . . . . .
H33 H 1.019750 0.679500 1.084880 0.023 Uiso 1 1 calc R . . . .
C44 C 0.6163(2) 0.29406(7) -0.5172(3) 0.0184(5) Uani 1 1 d . . . . .
C36 C 0.8940(2) 0.71492(7) 0.7016(3) 0.0219(5) Uani 1 1 d . . . . .
H36 H 0.863015 0.723752 0.605321 0.026 Uiso 1 1 calc R . . . .
C49 C 0.6106(2) 0.32273(8) -0.6150(3) 0.0233(5) Uani 1 1 d . . . . .
H49 H 0.671388 0.337882 -0.605338 0.028 Uiso 1 1 calc R . . . .
C45 C 0.5263(2) 0.27125(7) -0.5301(3) 0.0263(6) Uani 1 1 d . . . . .
H45 H 0.530846 0.252427 -0.463174 0.032 Uiso 1 1 calc R . . . .
C46 C 0.4292(2) 0.27677(9) -0.6441(4) 0.0331(7) Uani 1 1 d . . . . .
H46 H 0.368698 0.261431 -0.654823 0.040 Uiso 1 1 calc R . . . .
C47 C 0.4231(2) 0.30527(9) -0.7415(3) 0.0323(7) Uani 1 1 d . . . . .
H47 H 0.358094 0.308982 -0.817517 0.039 Uiso 1 1 calc R . . . .
C48 C 0.5128(2) 0.32835(8) -0.7272(3) 0.0286(6) Uani 1 1 d . . . . .
H48 H 0.507322 0.347530 -0.792554 0.034 Uiso 1 1 calc R . . . .
C50 C 0.6956(2) 0.66331(7) 1.2532(3) 0.0209(5) Uani 1 1 d . . . . .
H50 H 0.687278 0.652602 1.153654 0.025 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
S2 O4 1.4449(19) . ?
S2 O3 1.4360(19) . ?
S2 C41 1.771(2) . ?
S2 C44 1.770(3) . ?
S1 O2 1.442(2) . ?
S1 O1 1.437(2) . ?
S1 C29 1.776(2) . ?
S1 C32 1.776(3) . ?
Cl3 C50 1.761(3) . ?
Cl1 C50 1.759(3) . ?
Cl2 C50 1.742(3) . ?
N00A C19 1.408(3) . ?
N00A C25 1.410(3) . ?
N00A C26 1.439(3) . ?
N00B C9 1.414(3) . ?
N00B C1 1.407(3) . ?
N00B C38 1.439(3) . ?
C9 C8 1.395(3) . ?
C9 C10 1.409(3) . ?
C2 C1 1.398(3) . ?
C2 C7 1.526(3) . ?
C2 C3 1.401(3) . ?
C14 C19 1.399(3) . ?
C14 C7 1.532(3) . ?
C14 C15 1.404(3) . ?
C8 C7 1.536(3) . ?
C8 C13 1.400(3) . ?
C20 C25 1.397(3) . ?
C20 C7 1.532(3) . ?
C20 C21 1.394(3) . ?
C1 C6 1.405(3) . ?
C19 C18 1.404(3) . ?
C25 C24 1.406(3) . ?
C26 C31 1.396(3) . ?
C26 C27 1.385(3) . ?
C11 C12 1.387(3) . ?
C11 C10 1.382(3) . ?
C22 C21 1.390(3) . ?
C22 C23 1.390(3) . ?
C15 C16 1.382(3) . ?
C6 C5 1.383(3) . ?
C38 C43 1.384(3) . ?
C38 C39 1.390(4) . ?
C43 C42 1.394(3) . ?
C31 C30 1.386(3) . ?
C28 C27 1.392(3) . ?
C28 C29 1.389(3) . ?
C41 C42 1.395(3) . ?
C41 C40 1.385(3) . ?
C24 C23 1.382(3) . ?
C13 C12 1.384(3) . ?
C3 C4 1.382(3) . ?
C18 C17 1.384(3) . ?
C5 C4 1.387(3) . ?
C29 C30 1.390(4) . ?
C17 C16 1.393(4) . ?
C40 C39 1.390(3) . ?
C34 C35 1.391(4) . ?
C34 C33 1.391(4) . ?
C32 C37 1.379(4) . ?
C32 C33 1.387(3) . ?
C37 C36 1.389(4) . ?
C35 C36 1.387(4) . ?
C44 C49 1.394(4) . ?
C44 C45 1.387(4) . ?
C49 C48 1.389(4) . ?
C45 C46 1.391(4) . ?
C46 C47 1.387(5) . ?
C47 C48 1.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S2 C41 107.41(11) . . ?
O4 S2 C44 107.97(12) . . ?
O3 S2 O4 119.75(11) . . ?
O3 S2 C41 107.83(11) . . ?
O3 S2 C44 108.17(11) . . ?
C41 S2 C44 104.75(11) . . ?
O2 S1 C29 105.92(12) . . ?
O2 S1 C32 106.94(12) . . ?
O1 S1 O2 119.07(13) . . ?
O1 S1 C29 108.21(12) . . ?
O1 S1 C32 107.49(12) . . ?
C29 S1 C32 108.90(11) . . ?
C19 N00A C25 121.21(19) . . ?
C19 N00A C26 119.95(19) . . ?
C25 N00A C26 117.87(19) . . ?
C9 N00B C38 120.47(19) . . ?
C1 N00B C9 120.81(19) . . ?
C1 N00B C38 118.71(18) . . ?
C8 C9 N00B 120.0(2) . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 N00B 120.3(2) . . ?
C1 C2 C7 122.3(2) . . ?
C1 C2 C3 118.5(2) . . ?
C3 C2 C7 119.2(2) . . ?
C19 C14 C7 122.7(2) . . ?
C19 C14 C15 118.8(2) . . ?
C15 C14 C7 118.5(2) . . ?
C9 C8 C7 122.30(19) . . ?
C9 C8 C13 118.6(2) . . ?
C13 C8 C7 119.1(2) . . ?
C25 C20 C7 122.6(2) . . ?
C21 C20 C25 119.0(2) . . ?
C21 C20 C7 118.1(2) . . ?
C2 C1 N00B 120.3(2) . . ?
C2 C1 C6 119.4(2) . . ?
C6 C1 N00B 120.3(2) . . ?
C14 C19 N00A 120.6(2) . . ?
C14 C19 C18 119.0(2) . . ?
C18 C19 N00A 120.4(2) . . ?
C20 C25 N00A 120.6(2) . . ?
C20 C25 C24 118.9(2) . . ?
C24 C25 N00A 120.4(2) . . ?
C31 C26 N00A 120.1(2) . . ?
C27 C26 N00A 119.2(2) . . ?
C27 C26 C31 120.7(2) . . ?
C10 C11 C12 120.9(2) . . ?
C21 C22 C23 118.6(2) . . ?
C2 C7 C14 108.91(18) . . ?
C2 C7 C8 110.72(18) . . ?
C2 C7 C20 109.62(18) . . ?
C14 C7 C8 109.16(18) . . ?
C20 C7 C14 110.80(18) . . ?
C20 C7 C8 107.63(18) . . ?
C16 C15 C14 121.8(2) . . ?
C5 C6 C1 120.6(2) . . ?
C43 C38 N00B 118.9(2) . . ?
C43 C38 C39 121.0(2) . . ?
C39 C38 N00B 120.1(2) . . ?
C22 C21 C20 122.0(2) . . ?
C38 C43 C42 120.1(2) . . ?
C30 C31 C26 119.4(2) . . ?
C29 C28 C27 118.8(2) . . ?
C42 C41 S2 119.54(18) . . ?
C40 C41 S2 118.61(19) . . ?
C40 C41 C42 121.8(2) . . ?
C23 C24 C25 120.9(2) . . ?
C12 C13 C8 121.9(2) . . ?
C4 C3 C2 122.1(2) . . ?
C43 C42 C41 118.3(2) . . ?
C17 C18 C19 121.3(2) . . ?
C26 C27 C28 120.1(2) . . ?
C13 C12 C11 118.8(2) . . ?
C6 C5 C4 120.5(2) . . ?
C28 C29 S1 118.05(19) . . ?
C28 C29 C30 121.3(2) . . ?
C30 C29 S1 120.26(18) . . ?
C18 C17 C16 119.9(2) . . ?
C41 C40 C39 119.2(2) . . ?
C33 C34 C35 119.9(2) . . ?
C15 C16 C17 119.2(2) . . ?
C40 C39 C38 119.5(2) . . ?
C11 C10 C9 120.0(2) . . ?
C24 C23 C22 120.4(2) . . ?
C31 C30 C29 119.5(2) . . ?
C3 C4 C5 118.8(2) . . ?
C37 C32 S1 120.52(19) . . ?
C37 C32 C33 122.2(2) . . ?
C33 C32 S1 117.05(19) . . ?
C32 C37 C36 118.5(2) . . ?
C36 C35 C34 120.2(2) . . ?
C32 C33 C34 118.8(2) . . ?
C49 C44 S2 119.4(2) . . ?
C45 C44 S2 119.4(2) . . ?
C45 C44 C49 121.2(2) . . ?
C37 C36 C35 120.5(2) . . ?
C48 C49 C44 119.1(3) . . ?
C44 C45 C46 119.4(3) . . ?
C47 C46 C45 119.6(3) . . ?
C46 C47 C48 120.9(3) . . ?
C47 C48 C49 119.8(3) . . ?
Cl1 C50 Cl3 110.78(14) . . ?
Cl2 C50 Cl3 110.68(15) . . ?
Cl2 C50 Cl1 110.27(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.623
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 1868668'
loop_
_audit_author_name
_audit_author_address
'Xuan Zeng'
;Wuhan University
China
;
_audit_update_record             
;
2018-09-19 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N O2 S'
_chemical_formula_weight         425.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.1792(7)
_cell_length_b                   17.3237(15)
_cell_length_c                   15.7673(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.382(3)
_cell_angle_gamma                90
_cell_volume                     2173.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1465
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13874
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.067
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3843
_reflns_number_gt                2307
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3843
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8094(3) 0.42410(13) 0.62331(17) 0.0440(6) Uani 1 1 d . . . . .
C2 C 0.6552(3) 0.46173(14) 0.60407(19) 0.0557(7) Uani 1 1 d . . . . .
H2 H 0.5580 0.4345 0.5791 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6459(4) 0.53946(16) 0.6219(2) 0.0702(9) Uani 1 1 d . . . . .
H3 H 0.5426 0.5646 0.6086 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7873(5) 0.57914(17) 0.6589(2) 0.0810(10) Uani 1 1 d . . . . .
H4 H 0.7803 0.6310 0.6727 0.097 Uiso 1 1 calc R U . . .
C5 C 0.9411(4) 0.54289(16) 0.6760(2) 0.0713(9) Uani 1 1 d . . . . .
H5 H 1.0371 0.5711 0.7007 0.086 Uiso 1 1 calc R U . . .
C6 C 0.9568(3) 0.46506(14) 0.65711(17) 0.0502(7) Uani 1 1 d . . . . .
C7 C 1.1242(3) 0.42552(15) 0.6627(2) 0.0561(7) Uani 1 1 d . . . . .
C8 C 1.1094(3) 0.34248(15) 0.69192(16) 0.0475(6) Uani 1 1 d . . . . .
C9 C 0.9600(3) 0.30290(13) 0.65738(16) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.9494(4) 0.22406(15) 0.6713(2) 0.0602(8) Uani 1 1 d . . . . .
H10 H 0.8506 0.1976 0.6473 0.072 Uiso 1 1 calc R U . . .
C11 C 1.0863(4) 0.18510(17) 0.7209(2) 0.0720(9) Uani 1 1 d . . . . .
H11 H 1.0803 0.1321 0.7289 0.086 Uiso 1 1 calc R U . . .
C12 C 1.2297(4) 0.2239(2) 0.7582(2) 0.0710(9) Uani 1 1 d . . . . .
H12 H 1.3198 0.1978 0.7932 0.085 Uiso 1 1 calc R U . . .
C13 C 1.2411(3) 0.30175(19) 0.74385(18) 0.0612(8) Uani 1 1 d . . . . .
H13 H 1.3395 0.3277 0.7696 0.073 Uiso 1 1 calc R U . . .
C14 C 1.1548(4) 0.42319(17) 0.5695(2) 0.0720(9) Uani 1 1 d . . . . .
H14A H 1.0636 0.3966 0.5314 0.108 Uiso 1 1 calc R U . . .
H14B H 1.2582 0.3966 0.5704 0.108 Uiso 1 1 calc R U . . .
H14C H 1.1617 0.4749 0.5488 0.108 Uiso 1 1 calc R U . . .
C15 C 1.2716(4) 0.4678(2) 0.7215(3) 0.0946(12) Uani 1 1 d . . . . .
H15A H 1.2810 0.5186 0.6988 0.142 Uiso 1 1 calc R U . . .
H15B H 1.3735 0.4397 0.7234 0.142 Uiso 1 1 calc R U . . .
H15C H 1.2529 0.4717 0.7792 0.142 Uiso 1 1 calc R U . . .
C16 C 0.6743(3) 0.30338(13) 0.56319(17) 0.0435(6) Uani 1 1 d . . . . .
C17 C 0.6553(3) 0.28683(14) 0.47638(18) 0.0518(7) Uani 1 1 d . . . . .
H17 H 0.7398 0.2998 0.4484 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5104(3) 0.25075(15) 0.43003(18) 0.0553(7) Uani 1 1 d . . . . .
H18 H 0.4972 0.2396 0.3711 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3867(3) 0.23177(14) 0.47239(18) 0.0475(6) Uani 1 1 d . . . . .
C20 C 0.4064(3) 0.24637(15) 0.55992(18) 0.0548(7) Uani 1 1 d . . . . .
H20 H 0.3226 0.2325 0.5880 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5512(3) 0.28179(15) 0.60585(18) 0.0539(7) Uani 1 1 d . . . . .
H21 H 0.5660 0.2911 0.6652 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2322(4) 0.08951(16) 0.4327(2) 0.0630(8) Uani 1 1 d . . . . .
C23 C 0.2021(6) 0.0567(2) 0.5064(3) 0.1136(14) Uani 1 1 d . . . . .
H23 H 0.1623 0.0866 0.5464 0.136 Uiso 1 1 calc R U . . .
C24 C 0.2316(8) -0.0214(3) 0.5211(3) 0.152(2) Uani 1 1 d . . . . .
H24 H 0.2109 -0.0441 0.5711 0.183 Uiso 1 1 calc R U . . .
C25 C 0.2894(8) -0.0643(3) 0.4641(4) 0.141(2) Uani 1 1 d . . . . .
H25 H 0.3131 -0.1162 0.4759 0.169 Uiso 1 1 calc R U . . .
C26 C 0.3135(7) -0.0338(3) 0.3910(4) 0.1317(18) Uani 1 1 d . . . . .
H26 H 0.3493 -0.0647 0.3506 0.158 Uiso 1 1 calc R U . . .
C27 C 0.2852(5) 0.0447(2) 0.3745(3) 0.0945(12) Uani 1 1 d . . . . .
H27 H 0.3028 0.0662 0.3233 0.113 Uiso 1 1 calc R U . . .
N1 N 0.8214(2) 0.34390(11) 0.60807(14) 0.0461(5) Uani 1 1 d . . . . .
O1 O 0.0651(2) 0.21228(14) 0.45331(17) 0.0948(8) Uani 1 1 d . . . . .
O2 O 0.1837(3) 0.20266(12) 0.32256(14) 0.0845(7) Uani 1 1 d . . . . .
S1 S 0.19812(9) 0.18847(4) 0.41375(5) 0.0635(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.389(3) . ?
C1 C6 1.394(3) . ?
C1 N1 1.417(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.515(3) . ?
C7 C8 1.524(4) . ?
C7 C15 1.527(4) . ?
C7 C14 1.547(4) . ?
C8 C13 1.386(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.389(3) . ?
C9 N1 1.409(3) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.372(3) . ?
C16 C21 1.386(3) . ?
C16 N1 1.431(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(4) . ?
C19 S1 1.771(2) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.348(4) . ?
C22 C23 1.366(4) . ?
C22 S1 1.751(3) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.334(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.324(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O1 S1 1.435(2) . ?
O2 S1 1.436(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.4(2) . . ?
C2 C1 N1 121.2(2) . . ?
C6 C1 N1 118.4(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 123.5(2) . . ?
C1 C6 C7 118.8(2) . . ?
C6 C7 C8 108.07(19) . . ?
C6 C7 C15 113.2(2) . . ?
C8 C7 C15 112.1(2) . . ?
C6 C7 C14 107.4(2) . . ?
C8 C7 C14 107.7(2) . . ?
C15 C7 C14 108.1(2) . . ?
C13 C8 C9 118.1(2) . . ?
C13 C8 C7 123.7(2) . . ?
C9 C8 C7 118.0(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 N1 120.7(2) . . ?
C8 C9 N1 119.1(2) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0(2) . . ?
C17 C16 N1 119.0(2) . . ?
C21 C16 N1 121.0(2) . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 S1 119.8(2) . . ?
C20 C19 S1 119.2(2) . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 S1 120.7(3) . . ?
C23 C22 S1 120.0(3) . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.0(4) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C9 N1 C1 118.63(19) . . ?
C9 N1 C16 120.18(19) . . ?
C1 N1 C16 118.76(18) . . ?
O1 S1 O2 119.43(15) . . ?
O1 S1 C22 108.28(15) . . ?
O2 S1 C22 108.15(15) . . ?
O1 S1 C19 107.93(13) . . ?
O2 S1 C19 108.06(13) . . ?
C22 S1 C19 103.92(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.9(4) . . . . ?
N1 C1 C2 C3 178.0(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 2.3(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 -2.5(5) . . . . ?
C4 C5 C6 C7 171.0(3) . . . . ?
C2 C1 C6 C5 4.3(4) . . . . ?
N1 C1 C6 C5 -176.6(3) . . . . ?
C2 C1 C6 C7 -169.6(2) . . . . ?
N1 C1 C6 C7 9.5(4) . . . . ?
C5 C6 C7 C8 146.4(3) . . . . ?
C1 C6 C7 C8 -40.2(3) . . . . ?
C5 C6 C7 C15 21.6(4) . . . . ?
C1 C6 C7 C15 -164.9(3) . . . . ?
C5 C6 C7 C14 -97.6(3) . . . . ?
C1 C6 C7 C14 75.8(3) . . . . ?
C6 C7 C8 C13 -146.6(3) . . . . ?
C15 C7 C8 C13 -21.2(4) . . . . ?
C14 C7 C8 C13 97.6(3) . . . . ?
C6 C7 C8 C9 40.0(3) . . . . ?
C15 C7 C8 C9 165.4(2) . . . . ?
C14 C7 C8 C9 -75.8(3) . . . . ?
C13 C8 C9 C10 -3.6(4) . . . . ?
C7 C8 C9 C10 170.2(2) . . . . ?
C13 C8 C9 N1 176.8(2) . . . . ?
C7 C8 C9 N1 -9.5(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
N1 C9 C10 C11 -179.1(3) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C10 C11 C12 C13 -2.4(5) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C9 C8 C13 C12 3.0(4) . . . . ?
C7 C8 C13 C12 -170.3(3) . . . . ?
C21 C16 C17 C18 2.2(4) . . . . ?
N1 C16 C17 C18 -177.0(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 S1 178.0(2) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
S1 C19 C20 C21 -178.5(2) . . . . ?
C19 C20 C21 C16 1.0(4) . . . . ?
C17 C16 C21 C20 -2.6(4) . . . . ?
N1 C16 C21 C20 176.6(2) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
S1 C22 C23 C24 -179.2(4) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C24 C25 C26 -2.7(9) . . . . ?
C24 C25 C26 C27 2.7(9) . . . . ?
C23 C22 C27 C26 -1.9(6) . . . . ?
S1 C22 C27 C26 179.3(3) . . . . ?
C25 C26 C27 C22 -0.4(7) . . . . ?
C10 C9 N1 C1 154.8(2) . . . . ?
C8 C9 N1 C1 -25.5(3) . . . . ?
C10 C9 N1 C16 -7.3(4) . . . . ?
C8 C9 N1 C16 172.4(2) . . . . ?
C2 C1 N1 C9 -155.4(2) . . . . ?
C6 C1 N1 C9 25.6(3) . . . . ?
C2 C1 N1 C16 7.0(4) . . . . ?
C6 C1 N1 C16 -172.1(2) . . . . ?
C17 C16 N1 C9 -97.0(3) . . . . ?
C21 C16 N1 C9 83.8(3) . . . . ?
C17 C16 N1 C1 100.9(3) . . . . ?
C21 C16 N1 C1 -78.3(3) . . . . ?
C27 C22 S1 O1 148.7(3) . . . . ?
C23 C22 S1 O1 -30.2(3) . . . . ?
C27 C22 S1 O2 17.9(3) . . . . ?
C23 C22 S1 O2 -160.9(3) . . . . ?
C27 C22 S1 C19 -96.7(3) . . . . ?
C23 C22 S1 C19 84.4(3) . . . . ?
C18 C19 S1 O1 -148.9(2) . . . . ?
C20 C19 S1 O1 30.6(3) . . . . ?
C18 C19 S1 O2 -18.5(3) . . . . ?
C20 C19 S1 O2 161.1(2) . . . . ?
C18 C19 S1 C22 96.3(2) . . . . ?
C20 C19 S1 C22 -84.2(2) . . . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.040

