# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_SC2
_database_code_depnum_ccdc_archive 'CCDC 1421264'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N O S0.5, C0.5 H Cl'
_chemical_formula_sum            'C24.50 H17 Cl N O S0.50'
_chemical_formula_weight         392.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H32 N2 O2 S'
_chemical_oxdiff_usercomment     'SC2-1 block colorless 0.41 0.23 0.16 150K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9195(4)
_cell_length_b                   13.7674(3)
_cell_length_c                   17.3771(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3808.55(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5544
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.8200
_cell_measurement_theta_min      4.2150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9820
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.016
_diffrn_reflns_theta_max         67.016
_diffrn_reflns_theta_min         4.246
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  110.00   1.0000    2.6650
omega____ theta____ kappa____ phi______ frames
    -       40.7938   38.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   70.00   96.00   1.0000    2.6650
omega____ theta____ kappa____ phi______ frames
    -       40.7938   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00   43.00   1.0000    2.6650
omega____ theta____ kappa____ phi______ frames
    -       40.7938   77.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00   59.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00  108.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   59.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00   63.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00   49.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   11.00   83.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   30.0000 72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0371429000
_diffrn_orient_matrix_UB_12      -0.0357436000
_diffrn_orient_matrix_UB_13      -0.0766884000
_diffrn_orient_matrix_UB_21      0.0824441000
_diffrn_orient_matrix_UB_22      -0.0267148000
_diffrn_orient_matrix_UB_23      0.0412870000
_diffrn_orient_matrix_UB_31      -0.0344914000
_diffrn_orient_matrix_UB_32      -0.1027060000
_diffrn_orient_matrix_UB_33      0.0161623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2951
_reflns_number_total             3358
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.056
_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)+(0.0780P)²+4.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C5(H5), C6(H6), C11(H11), C12(H12), C3(H3), C23(H23), C2(H2),
 C20(H20), C22(H22), C14(H14), C21(H21), C16(H16), C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.0000 0.22319(6) 0.2500 0.0279(2) Uani 1 2 d S T P . .
Cl1 Cl 0.41138(8) 0.58909(11) 0.72765(9) 0.1038(5) Uani 1 1 d . . . . .
O1 O -0.05493(13) 0.17042(13) 0.30078(11) 0.0382(5) Uani 1 1 d . . . . .
N1 N 0.37588(12) 0.69560(14) 0.54781(11) 0.0239(4) Uani 1 1 d . . . . .
C7 C 0.32155(15) 0.62984(16) 0.50995(13) 0.0222(5) Uani 1 1 d . . . . .
C13 C 0.46349(15) 0.69645(17) 0.54076(14) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.16370(15) 0.42685(16) 0.39136(13) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.25972(15) 0.57933(16) 0.54996(13) 0.0232(5) Uani 1 1 d . . . . .
H8 H 0.2534 0.5886 0.6026 0.028 Uiso 1 1 calc R . . . .
C10 C 0.21717(14) 0.49774(16) 0.43309(13) 0.0229(5) Uani 1 1 d . . . . .
C9 C 0.20726(15) 0.51475(16) 0.51109(13) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.1650 0.4827 0.5379 0.028 Uiso 1 1 calc R . . . .
C24 C 0.35224(15) 0.76971(16) 0.59850(13) 0.0233(5) Uani 1 1 d . . . . .
C5 C 0.19676(15) 0.37389(17) 0.33026(14) 0.0256(5) Uani 1 1 d . . . . .
H5 H 0.2534 0.3800 0.3182 0.031 Uiso 1 1 calc R . . . .
C6 C 0.14674(16) 0.31215(17) 0.28701(14) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.1693 0.2783 0.2456 0.032 Uiso 1 1 calc R . . . .
C11 C 0.27977(16) 0.54920(17) 0.39350(13) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.2871 0.5388 0.3410 0.031 Uiso 1 1 calc R . . . .
C18 C 0.49585(15) 0.77228(17) 0.58666(14) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.33064(16) 0.61489(17) 0.43102(14) 0.0262(5) Uani 1 1 d . . . . .
H12 H 0.3711 0.6493 0.4037 0.031 Uiso 1 1 calc R . . . .
C3 C 0.07931(16) 0.41255(18) 0.41086(14) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.0567 0.4458 0.4526 0.034 Uiso 1 1 calc R . . . .
C19 C 0.42502(16) 0.81924(17) 0.62287(13) 0.0251(5) Uani 1 1 d . . . . .
C23 C 0.27251(16) 0.79729(17) 0.62303(14) 0.0257(5) Uani 1 1 d . . . . .
H23 H 0.2247 0.7649 0.6061 0.031 Uiso 1 1 calc R . . . .
C2 C 0.02898(16) 0.34993(19) 0.36920(15) 0.0295(5) Uani 1 1 d . . . . .
H2 H -0.0268 0.3403 0.3832 0.035 Uiso 1 1 calc R . . . .
C20 C 0.41754(18) 0.89777(19) 0.67291(14) 0.0316(6) Uani 1 1 d . . . . .
H20 H 0.4649 0.9317 0.6889 0.038 Uiso 1 1 calc R . . . .
C22 C 0.26710(18) 0.87485(19) 0.67352(14) 0.0314(6) Uani 1 1 d . . . . .
H22 H 0.2146 0.8944 0.6913 0.038 Uiso 1 1 calc R . . . .
C14 C 0.51547(16) 0.63417(18) 0.49968(15) 0.0301(6) Uani 1 1 d . . . . .
H14 H 0.4935 0.5845 0.4695 0.036 Uiso 1 1 calc R . . . .
C1 C 0.06263(15) 0.30147(16) 0.30621(13) 0.0242(5) Uani 1 1 d . . . . .
C21 C 0.33873(19) 0.92454(19) 0.69846(15) 0.0348(6) Uani 1 1 d . . . . .
H21 H 0.3332 0.9762 0.7326 0.042 Uiso 1 1 calc R . . . .
C16 C 0.63406(17) 0.7237(2) 0.55051(17) 0.0376(7) Uani 1 1 d . . . . .
H16 H 0.6920 0.7320 0.5531 0.045 Uiso 1 1 calc R . . . .
C15 C 0.60126(17) 0.6491(2) 0.50542(17) 0.0363(6) Uani 1 1 d . . . . .
H15 H 0.6377 0.6085 0.4787 0.044 Uiso 1 1 calc R . . . .
C17 C 0.58280(17) 0.7854(2) 0.59123(16) 0.0337(6) Uani 1 1 d . . . . .
H17 H 0.6055 0.8348 0.6212 0.040 Uiso 1 1 calc R . . . .
C25 C 0.4788(5) 0.5609(5) 0.7878(4) 0.0558(18) Uani 0.5 1 d . . . . .
H25A H 0.461(6) 0.592(7) 0.832(5) 0.08(3) Uiso 0.5 1 d . . . . .
H25B H 0.477(6) 0.499(7) 0.789(5) 0.08(3) Uiso 0.5 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.439(2) . ?
S1 O1 1.439(2) 3 ?
S1 C1 1.763(2) . ?
S1 C1 1.763(2) 3 ?
Cl1 C25 1.548(9) . ?
Cl1 C25 1.811(8) 3_656 ?
N1 C7 1.414(3) . ?
N1 C13 1.400(3) . ?
N1 C24 1.399(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.395(3) . ?
C13 C18 1.411(3) . ?
C13 C14 1.389(4) . ?
C4 C10 1.484(3) . ?
C4 C5 1.391(3) . ?
C4 C3 1.399(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(3) . ?
C10 C9 1.385(3) . ?
C10 C11 1.403(3) . ?
C9 H9 0.9300 . ?
C24 C19 1.410(3) . ?
C24 C23 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.388(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C18 C19 1.444(4) . ?
C18 C17 1.398(4) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.382(3) . ?
C19 C20 1.393(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.399(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.394(4) . ?
C16 C17 1.374(4) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C25 Cl1 1.811(8) 3_656 ?
C25 C25 1.478(15) 3_656 ?
C25 H25A 0.92(10) . ?
C25 H25B 0.85(10) . ?

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
O1 S1 O1 119.36(17) . 3 ?
O1 S1 C1 108.21(11) 3 3 ?
O1 S1 C1 107.74(11) . 3 ?
O1 S1 C1 108.21(11) . . ?
O1 S1 C1 107.74(11) 3 . ?
C1 S1 C1 104.65(15) . 3 ?
C25 Cl1 C25 51.5(5) . 3_656 ?
C13 N1 C7 125.0(2) . . ?
C24 N1 C7 126.5(2) . . ?
C24 N1 C13 108.47(19) . . ?
C8 C7 N1 121.3(2) . . ?
C8 C7 C12 119.4(2) . . ?
C12 C7 N1 119.2(2) . . ?
N1 C13 C18 108.7(2) . . ?
C14 C13 N1 129.3(2) . . ?
C14 C13 C18 122.0(2) . . ?
C5 C4 C10 120.0(2) . . ?
C5 C4 C3 118.3(2) . . ?
C3 C4 C10 121.7(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C9 C10 C4 121.6(2) . . ?
C9 C10 C11 118.4(2) . . ?
C11 C10 C4 120.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
N1 C24 C19 108.7(2) . . ?
C23 C24 N1 129.6(2) . . ?
C23 C24 C19 121.7(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C1 119.3(2) . . ?
C1 C6 H6 120.4 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C13 C18 C19 107.0(2) . . ?
C17 C18 C13 119.3(2) . . ?
C17 C18 C19 133.7(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C24 C19 C18 107.1(2) . . ?
C20 C19 C24 119.5(2) . . ?
C20 C19 C18 133.4(2) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 H23 121.3 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C1 C2 H2 120.4 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.5 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 H14 121.3 . . ?
C6 C1 S1 118.49(18) . . ?
C6 C1 C2 120.7(2) . . ?
C2 C1 S1 120.79(19) . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C15 121.5(2) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17 120.7 . . ?
Cl1 C25 Cl1 121.0(5) . 3_656 ?
Cl1 C25 H25A 109(6) 3_656 . ?
Cl1 C25 H25A 103(6) . . ?
Cl1 C25 H25B 104(7) . . ?
Cl1 C25 H25B 105(6) 3_656 . ?
C25 C25 Cl1 55.1(5) 3_656 3_656 ?
C25 C25 Cl1 73.5(6) 3_656 . ?
C25 C25 H25A 151(6) 3_656 . ?
C25 C25 H25B 92(6) 3_656 . ?
H25A C25 H25B 116(8) . . ?

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
O1 S1 C1 C6 9.5(2) 3 . . . ?
O1 S1 C1 C6 139.85(19) . . . . ?
O1 S1 C1 C2 -169.24(19) 3 . . . ?
O1 S1 C1 C2 -38.9(2) . . . . ?
N1 C7 C8 C9 -179.8(2) . . . . ?
N1 C7 C12 C11 178.3(2) . . . . ?
N1 C13 C18 C19 -0.1(3) . . . . ?
N1 C13 C18 C17 177.7(2) . . . . ?
N1 C13 C14 C15 -177.2(2) . . . . ?
N1 C24 C19 C18 -1.1(2) . . . . ?
N1 C24 C19 C20 178.9(2) . . . . ?
N1 C24 C23 C22 -179.4(2) . . . . ?
C7 N1 C13 C18 179.8(2) . . . . ?
C7 N1 C13 C14 -2.7(4) . . . . ?
C7 N1 C24 C19 -179.4(2) . . . . ?
C7 N1 C24 C23 -0.7(4) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C13 N1 C7 C8 130.5(2) . . . . ?
C13 N1 C7 C12 -49.0(3) . . . . ?
C13 N1 C24 C19 1.0(3) . . . . ?
C13 N1 C24 C23 179.6(2) . . . . ?
C13 C18 C19 C24 0.7(2) . . . . ?
C13 C18 C19 C20 -179.2(3) . . . . ?
C13 C18 C17 C16 0.1(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C4 C10 C9 C8 178.0(2) . . . . ?
C4 C10 C11 C12 -179.5(2) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
C10 C4 C5 C6 -175.6(2) . . . . ?
C10 C4 C3 C2 176.8(2) . . . . ?
C10 C11 C12 C7 1.3(4) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C24 N1 C7 C8 -49.1(3) . . . . ?
C24 N1 C7 C12 131.4(2) . . . . ?
C24 N1 C13 C18 -0.6(3) . . . . ?
C24 N1 C13 C14 176.9(2) . . . . ?
C24 C19 C20 C21 0.9(4) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C5 C4 C10 C9 -146.7(2) . . . . ?
C5 C4 C10 C11 33.1(3) . . . . ?
C5 C4 C3 C2 -2.1(4) . . . . ?
C5 C6 C1 S1 179.58(18) . . . . ?
C5 C6 C1 C2 -1.7(3) . . . . ?
C11 C10 C9 C8 -1.8(3) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
C18 C19 C20 C21 -179.2(2) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C3 C4 C10 C9 34.5(3) . . . . ?
C3 C4 C10 C11 -145.7(2) . . . . ?
C3 C4 C5 C6 3.3(3) . . . . ?
C3 C2 C1 S1 -178.43(19) . . . . ?
C3 C2 C1 C6 2.8(4) . . . . ?
C19 C24 C23 C22 -0.9(3) . . . . ?
C19 C18 C17 C16 177.1(3) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C23 C24 C19 C18 -179.8(2) . . . . ?
C23 C24 C19 C20 0.1(3) . . . . ?
C23 C22 C21 C20 0.4(4) . . . . ?
C14 C13 C18 C19 -177.8(2) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
C1 S1 C1 C6 -105.5(2) 3 . . . ?
C1 S1 C1 C2 75.76(19) 3 . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C17 C18 C19 C24 -176.6(3) . . . . ?
C17 C18 C19 C20 3.5(5) . . . . ?
C17 C16 C15 C14 0.2(4) . . . . ?
C25 Cl1 C25 Cl1 28.9(5) 3_656 . . 3_656 ?

_shelx_SHELXL_version_number     2014/7
_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_SP2
_database_code_depnum_ccdc_archive 'CCDC 1421265'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 N2 O2 S3'
_chemical_formula_sum            'C36 H24 N2 O2 S3'
_chemical_formula_weight         612.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_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                   8.1912(3)
_cell_length_b                   20.1704(6)
_cell_length_c                   18.0457(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.807(3)
_cell_angle_gamma                90.00
_cell_volume                     2953.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_T_max  0.4821
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12535
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         66.85
_reflns_number_total             5167
_reflns_number_gt                4221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0722P)²+0.3540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5167
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C32 C -0.3360(4) 0.74285(12) 0.80752(14) 0.0500(6) Uani 1 1 d . . .
H32 H -0.4102 0.7145 0.8262 0.060 Uiso 1 1 calc R . .
S1 S 0.17336(6) 1.07941(3) 0.62662(3) 0.03556(15) Uani 1 1 d . . .
S3 S -0.60703(8) 0.80906(3) 0.73888(3) 0.04812(18) Uani 1 1 d . . .
S2 S 0.94728(8) 1.12094(3) 0.86841(3) 0.04998(18) Uani 1 1 d . . .
O1 O 0.1072(2) 1.14558(8) 0.61744(9) 0.0452(4) Uani 1 1 d . . .
N2 N -0.3451(2) 0.88511(9) 0.67571(9) 0.0358(4) Uani 1 1 d . . .
O2 O 0.2676(2) 1.05361(9) 0.57150(9) 0.0473(4) Uani 1 1 d . . .
C1 C 0.2930(3) 1.07555(10) 0.71495(12) 0.0337(4) Uani 1 1 d . . .
C18 C 0.6844(3) 1.13235(10) 0.94582(11) 0.0343(5) Uani 1 1 d . . .
N1 N 0.6302(2) 1.07049(9) 0.91205(11) 0.0404(4) Uani 1 1 d . . .
C22 C -0.2276(3) 0.93338(11) 0.65729(11) 0.0331(4) Uani 1 1 d . . .
C3 C 0.4661(3) 1.01356(10) 0.80769(12) 0.0360(5) Uani 1 1 d . . .
H3 H 0.5081 0.9731 0.8262 0.043 Uiso 1 1 calc R . .
C20 C -0.1019(3) 1.03965(11) 0.68244(11) 0.0359(5) Uani 1 1 d . . .
H20 H -0.0972 1.0804 0.7067 0.043 Uiso 1 1 calc R . .
C2 C 0.3604(3) 1.01563(11) 0.74156(12) 0.0355(5) Uani 1 1 d . . .
H2 H 0.3342 0.9768 0.7147 0.043 Uiso 1 1 calc R . .
C23 C -0.1194(3) 0.91923(11) 0.60667(12) 0.0379(5) Uani 1 1 d . . .
H23 H -0.1281 0.8795 0.5803 0.045 Uiso 1 1 calc R . .
C5 C 0.4356(3) 1.13122(11) 0.82163(14) 0.0456(6) Uani 1 1 d . . .
H5 H 0.4593 1.1700 0.8488 0.055 Uiso 1 1 calc R . .
C21 C -0.2205(3) 0.99390(11) 0.69404(12) 0.0374(5) Uani 1 1 d . . .
H21 H -0.2960 1.0036 0.7266 0.045 Uiso 1 1 calc R . .
C30 C -0.6151(3) 0.83400(11) 0.64463(13) 0.0391(5) Uani 1 1 d . . .
C24 C 0.0020(3) 0.96464(11) 0.59554(12) 0.0379(5) Uani 1 1 d . . .
H24 H 0.0769 0.9553 0.5626 0.046 Uiso 1 1 calc R . .
C25 C -0.4882(3) 0.87318(11) 0.62394(12) 0.0349(5) Uani 1 1 d . . .
C4 C 0.5108(3) 1.07201(10) 0.84738(12) 0.0358(5) Uani 1 1 d . . .
C14 C 0.8802(3) 1.22162(11) 0.96206(13) 0.0418(5) Uani 1 1 d . . .
H14 H 0.9775 1.2410 0.9516 0.050 Uiso 1 1 calc R . .
C16 C 0.6447(3) 1.22327(12) 1.02703(13) 0.0457(5) Uani 1 1 d . . .
H16 H 0.5828 1.2440 1.0599 0.055 Uiso 1 1 calc R . .
C6 C 0.3263(3) 1.13288(11) 0.75621(13) 0.0421(5) Uani 1 1 d . . .
H6 H 0.2752 1.1725 0.7400 0.051 Uiso 1 1 calc R . .
C17 C 0.5941(3) 1.16328(11) 0.99543(14) 0.0436(5) Uani 1 1 d . . .
H17 H 0.4987 1.1434 1.0075 0.052 Uiso 1 1 calc R . .
C13 C 0.8287(3) 1.16128(10) 0.92927(11) 0.0349(5) Uani 1 1 d . . .
C19 C 0.0103(2) 1.02408(10) 0.63405(11) 0.0314(4) Uani 1 1 d . . .
C27 C -0.6463(3) 0.88533(12) 0.50176(13) 0.0451(6) Uani 1 1 d . . .
H27 H -0.6586 0.9040 0.4542 0.054 Uiso 1 1 calc R . .
C26 C -0.5069(3) 0.90004(12) 0.55180(12) 0.0384(5) Uani 1 1 d . . .
H26 H -0.4260 0.9277 0.5374 0.046 Uiso 1 1 calc R . .
C10 C 0.9958(4) 0.92485(14) 0.91051(15) 0.0620(8) Uani 1 1 d . . .
H10 H 1.0741 0.8920 0.9072 0.074 Uiso 1 1 calc R . .
C36 C -0.2830(3) 0.83473(11) 0.72734(11) 0.0368(5) Uani 1 1 d . . .
C15 C 0.7870(3) 1.25273(11) 1.01003(13) 0.0432(5) Uani 1 1 d . . .
H15 H 0.8202 1.2935 1.0309 0.052 Uiso 1 1 calc R . .
C8 C 0.7309(4) 0.95709(12) 0.93768(17) 0.0581(7) Uani 1 1 d . . .
H8 H 0.6326 0.9466 0.9554 0.070 Uiso 1 1 calc R . .
C28 C -0.7670(3) 0.84352(13) 0.52139(15) 0.0504(6) Uani 1 1 d . . .
H28 H -0.8578 0.8327 0.4868 0.060 Uiso 1 1 calc R . .
C7 C 0.7583(3) 1.02096(11) 0.91439(13) 0.0422(5) Uani 1 1 d . . .
C35 C -0.1154(3) 0.82527(12) 0.74923(12) 0.0426(5) Uani 1 1 d . . .
H35 H -0.0400 0.8523 0.7295 0.051 Uiso 1 1 calc R . .
C31 C -0.3934(3) 0.79332(11) 0.75819(12) 0.0420(5) Uani 1 1 d . . .
C12 C 0.9084(3) 1.03783(12) 0.89266(12) 0.0426(5) Uani 1 1 d . . .
C34 C -0.0587(3) 0.77603(12) 0.80030(13) 0.0499(6) Uani 1 1 d . . .
H34 H 0.0539 0.7710 0.8152 0.060 Uiso 1 1 calc R . .
C29 C -0.7512(3) 0.81809(12) 0.59270(15) 0.0466(6) Uani 1 1 d . . .
H29 H -0.8321 0.7900 0.6064 0.056 Uiso 1 1 calc R . .
C33 C -0.1683(4) 0.73480(13) 0.82884(14) 0.0534(6) Uani 1 1 d . . .
H33 H -0.1299 0.7015 0.8624 0.064 Uiso 1 1 calc R . .
C11 C 1.0284(4) 0.98927(14) 0.89106(13) 0.0546(7) Uani 1 1 d . . .
H11 H 1.1301 1.0001 0.8770 0.066 Uiso 1 1 calc R . .
C9 C 0.8488(4) 0.90903(14) 0.93460(18) 0.0674(9) Uani 1 1 d . . .
H9 H 0.8290 0.8658 0.9488 0.081 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
C32 C33 1.385(4) . ?
C32 C31 1.392(3) . ?
C32 H32 0.9300 . ?
S1 O2 1.4370(17) . ?
S1 O1 1.4415(17) . ?
S1 C1 1.756(2) . ?
S1 C19 1.759(2) . ?
S3 C31 1.766(3) . ?
S3 C30 1.766(2) . ?
S2 C13 1.761(2) . ?
S2 C12 1.772(3) . ?
N2 C25 1.417(3) . ?
N2 C36 1.425(3) . ?
N2 C22 1.439(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.387(3) . ?
C18 C17 1.385(3) . ?
C18 C13 1.386(3) . ?
C18 N1 1.433(3) . ?
N1 C4 1.417(3) . ?
N1 C7 1.445(3) . ?
C22 C23 1.387(3) . ?
C22 C21 1.387(3) . ?
C3 C2 1.376(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9300 . ?
C20 C21 1.376(3) . ?
C20 C19 1.387(3) . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C5 C6 1.382(3) . ?
C5 C4 1.394(3) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C30 C29 1.392(3) . ?
C30 C25 1.396(3) . ?
C24 C19 1.383(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(3) . ?
C14 C15 1.380(3) . ?
C14 C13 1.393(3) . ?
C14 H14 0.9300 . ?
C16 C17 1.377(3) . ?
C16 C15 1.380(4) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C27 C28 1.382(4) . ?
C27 C26 1.388(3) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C10 C9 1.372(5) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C36 C35 1.390(3) . ?
C36 C31 1.400(3) . ?
C15 H15 0.9300 . ?
C8 C9 1.375(4) . ?
C8 C7 1.383(3) . ?
C8 H8 0.9300 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C7 C12 1.382(4) . ?
C35 C34 1.391(3) . ?
C35 H35 0.9300 . ?
C12 C11 1.391(3) . ?
C34 C33 1.374(4) . ?
C34 H34 0.9300 . ?
C29 H29 0.9300 . ?
C33 H33 0.9300 . ?
C11 H11 0.9300 . ?
C9 H9 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
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
O2 S1 O1 118.99(10) . . ?
O2 S1 C1 109.04(10) . . ?
O1 S1 C1 107.46(10) . . ?
O2 S1 C19 107.93(10) . . ?
O1 S1 C19 108.58(10) . . ?
C1 S1 C19 103.79(9) . . ?
C31 S3 C30 98.50(11) . . ?
C13 S2 C12 98.63(11) . . ?
C25 N2 C36 119.99(17) . . ?
C25 N2 C22 118.81(17) . . ?
C36 N2 C22 116.30(17) . . ?
C6 C1 C2 120.2(2) . . ?
C6 C1 S1 119.78(16) . . ?
C2 C1 S1 119.99(16) . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 N1 120.4(2) . . ?
C13 C18 N1 119.93(19) . . ?
C4 N1 C18 118.08(17) . . ?
C4 N1 C7 117.13(17) . . ?
C18 N1 C7 114.05(17) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 N2 121.36(19) . . ?
C21 C22 N2 118.12(19) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 S3 120.29(18) . . ?
C25 C30 S3 119.12(17) . . ?
C19 C24 C23 119.2(2) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C30 C25 C26 118.5(2) . . ?
C30 C25 N2 119.95(19) . . ?
C26 C25 N2 121.6(2) . . ?
C5 C4 C3 118.49(19) . . ?
C5 C4 N1 121.15(19) . . ?
C3 C4 N1 120.36(19) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C13 C14 119.6(2) . . ?
C18 C13 S2 119.90(16) . . ?
C14 C13 S2 120.49(18) . . ?
C24 C19 C20 121.40(19) . . ?
C24 C19 S1 119.85(16) . . ?
C20 C19 S1 118.64(16) . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C35 C36 C31 118.1(2) . . ?
C35 C36 N2 122.3(2) . . ?
C31 C36 N2 119.5(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C12 C7 C8 120.2(2) . . ?
C12 C7 N1 119.5(2) . . ?
C8 C7 N1 120.4(2) . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C32 C31 C36 120.7(2) . . ?
C32 C31 S3 119.83(19) . . ?
C36 C31 S3 119.36(18) . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 S2 119.97(18) . . ?
C11 C12 S2 120.6(2) . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 C1 C6 121.5(2) . . . . ?
O1 S1 C1 C6 -8.8(2) . . . . ?
C19 S1 C1 C6 -123.7(2) . . . . ?
O2 S1 C1 C2 -55.4(2) . . . . ?
O1 S1 C1 C2 174.37(17) . . . . ?
C19 S1 C1 C2 59.46(19) . . . . ?
C17 C18 N1 C4 83.6(3) . . . . ?
C13 C18 N1 C4 -96.9(2) . . . . ?
C17 C18 N1 C7 -132.9(2) . . . . ?
C13 C18 N1 C7 46.7(3) . . . . ?
C25 N2 C22 C23 -76.5(3) . . . . ?
C36 N2 C22 C23 78.7(2) . . . . ?
C25 N2 C22 C21 106.2(2) . . . . ?
C36 N2 C22 C21 -98.6(2) . . . . ?
C4 C3 C2 C1 -2.2(3) . . . . ?
C6 C1 C2 C3 -2.6(3) . . . . ?
S1 C1 C2 C3 174.21(17) . . . . ?
C21 C22 C23 C24 3.2(3) . . . . ?
N2 C22 C23 C24 -174.05(19) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C23 C22 C21 C20 -2.2(3) . . . . ?
N2 C22 C21 C20 175.11(19) . . . . ?
C31 S3 C30 C29 144.78(19) . . . . ?
C31 S3 C30 C25 -39.0(2) . . . . ?
C22 C23 C24 C19 -1.5(3) . . . . ?
C29 C30 C25 C26 4.8(3) . . . . ?
S3 C30 C25 C26 -171.43(16) . . . . ?
C29 C30 C25 N2 -175.5(2) . . . . ?
S3 C30 C25 N2 8.3(3) . . . . ?
C36 N2 C25 C30 34.9(3) . . . . ?
C22 N2 C25 C30 -170.76(19) . . . . ?
C36 N2 C25 C26 -145.3(2) . . . . ?
C22 N2 C25 C26 9.0(3) . . . . ?
C6 C5 C4 C3 -3.5(4) . . . . ?
C6 C5 C4 N1 176.3(2) . . . . ?
C2 C3 C4 C5 5.2(3) . . . . ?
C2 C3 C4 N1 -174.7(2) . . . . ?
C18 N1 C4 C5 -6.5(3) . . . . ?
C7 N1 C4 C5 -148.9(2) . . . . ?
C18 N1 C4 C3 173.4(2) . . . . ?
C7 N1 C4 C3 31.0(3) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C2 C1 C6 C5 4.3(4) . . . . ?
S1 C1 C6 C5 -172.6(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C13 C18 C17 C16 1.5(3) . . . . ?
N1 C18 C17 C16 -179.0(2) . . . . ?
C17 C18 C13 C14 -0.8(3) . . . . ?
N1 C18 C13 C14 179.69(19) . . . . ?
C17 C18 C13 S2 178.08(17) . . . . ?
N1 C18 C13 S2 -1.4(3) . . . . ?
C15 C14 C13 C18 -0.8(3) . . . . ?
C15 C14 C13 S2 -179.62(17) . . . . ?
C12 S2 C13 C18 -33.67(19) . . . . ?
C12 S2 C13 C14 145.18(18) . . . . ?
C23 C24 C19 C20 -1.2(3) . . . . ?
C23 C24 C19 S1 174.80(16) . . . . ?
C21 C20 C19 C24 2.2(3) . . . . ?
C21 C20 C19 S1 -173.87(16) . . . . ?
O2 S1 C19 C24 6.0(2) . . . . ?
O1 S1 C19 C24 136.29(17) . . . . ?
C1 S1 C19 C24 -109.60(18) . . . . ?
O2 S1 C19 C20 -177.86(16) . . . . ?
O1 S1 C19 C20 -47.60(18) . . . . ?
C1 S1 C19 C20 66.51(18) . . . . ?
C28 C27 C26 C25 -1.0(3) . . . . ?
C30 C25 C26 C27 -2.5(3) . . . . ?
N2 C25 C26 C27 177.7(2) . . . . ?
C25 N2 C36 C35 144.3(2) . . . . ?
C22 N2 C36 C35 -10.7(3) . . . . ?
C25 N2 C36 C31 -36.4(3) . . . . ?
C22 N2 C36 C31 168.66(19) . . . . ?
C17 C16 C15 C14 -0.9(4) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C26 C27 C28 C29 2.4(4) . . . . ?
C9 C8 C7 C12 -4.3(4) . . . . ?
C9 C8 C7 N1 175.3(2) . . . . ?
C4 N1 C7 C12 95.7(2) . . . . ?
C18 N1 C7 C12 -48.2(3) . . . . ?
C4 N1 C7 C8 -83.8(3) . . . . ?
C18 N1 C7 C8 132.3(2) . . . . ?
C31 C36 C35 C34 0.1(3) . . . . ?
N2 C36 C35 C34 179.4(2) . . . . ?
C33 C32 C31 C36 2.5(4) . . . . ?
C33 C32 C31 S3 -173.3(2) . . . . ?
C35 C36 C31 C32 -2.0(3) . . . . ?
N2 C36 C31 C32 178.6(2) . . . . ?
C35 C36 C31 S3 173.80(17) . . . . ?
N2 C36 C31 S3 -5.6(3) . . . . ?
C30 S3 C31 C32 -146.59(19) . . . . ?
C30 S3 C31 C36 37.6(2) . . . . ?
C8 C7 C12 C11 3.0(3) . . . . ?
N1 C7 C12 C11 -176.53(19) . . . . ?
C8 C7 C12 S2 -176.10(18) . . . . ?
N1 C7 C12 S2 4.3(3) . . . . ?
C13 S2 C12 C7 32.15(19) . . . . ?
C13 S2 C12 C11 -146.97(18) . . . . ?
C36 C35 C34 C33 1.4(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C25 C30 C29 C28 -3.4(3) . . . . ?
S3 C30 C29 C28 172.69(18) . . . . ?
C35 C34 C33 C32 -0.9(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C9 C10 C11 C12 -2.9(4) . . . . ?
C7 C12 C11 C10 0.6(3) . . . . ?
S2 C12 C11 C10 179.70(18) . . . . ?
C11 C10 C9 C8 1.7(4) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        66.85
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_SCP
_database_code_depnum_ccdc_archive 'CCDC 1421266'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 N2 O2 S2'
_chemical_formula_weight         656.78

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   19.365(4)
_cell_length_b                   12.947(3)
_cell_length_c                   13.257(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.41(3)
_cell_angle_gamma                90.00
_cell_volume                     3188.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7565
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27632
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.45
_reflns_number_total             7240
_reflns_number_gt                5482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+1.3644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7240
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27022(3) 0.59796(4) 0.36705(4) 0.02317(13) Uani 1 1 d . . .
S2 S 0.36685(3) 0.06685(5) 0.66280(4) 0.03305(15) Uani 1 1 d . . .
O1 O 0.23216(8) 0.58470(12) 0.25793(11) 0.0318(3) Uani 1 1 d . . .
O2 O 0.32427(8) 0.67792(11) 0.39722(12) 0.0311(3) Uani 1 1 d . . .
C25 C 0.31148(10) 0.48015(15) 0.41626(14) 0.0216(4) Uani 1 1 d . . .
N2 N 0.42700(9) 0.21036(13) 0.53349(12) 0.0245(4) Uani 1 1 d . . .
N1 N -0.09161(9) 0.69494(14) 0.79593(13) 0.0284(4) Uani 1 1 d . . .
C22 C 0.20681(11) 0.62141(15) 0.43776(15) 0.0240(4) Uani 1 1 d . . .
C23 C 0.22524(11) 0.68501(16) 0.52622(16) 0.0289(5) Uani 1 1 d . . .
H23 H 0.2704 0.7160 0.5472 0.035 Uiso 1 1 calc R . .
C29 C 0.33141(11) 0.29814(15) 0.39945(15) 0.0242(4) Uani 1 1 d . . .
H29 H 0.3198 0.2369 0.3617 0.029 Uiso 1 1 calc R . .
C37 C 0.37599(11) 0.03903(16) 0.53641(15) 0.0261(4) Uani 1 1 d . . .
C31 C 0.46880(11) 0.20582(16) 0.64188(15) 0.0256(4) Uani 1 1 d . . .
C13 C -0.04166(11) 0.68993(16) 0.73451(16) 0.0265(4) Uani 1 1 d . . .
C36 C 0.44536(11) 0.14283(17) 0.71127(16) 0.0270(4) Uani 1 1 d . . .
C19 C 0.10839(11) 0.65508(16) 0.55293(15) 0.0249(4) Uani 1 1 d . . .
C27 C 0.40061(11) 0.39180(16) 0.55263(15) 0.0261(4) Uani 1 1 d . . .
H27 H 0.4349 0.3931 0.6178 0.031 Uiso 1 1 calc R . .
C26 C 0.36388(11) 0.48104(16) 0.51288(15) 0.0259(4) Uani 1 1 d . . .
H26 H 0.3742 0.5422 0.5510 0.031 Uiso 1 1 calc R . .
C28 C 0.38655(10) 0.29895(15) 0.49534(14) 0.0217(4) Uani 1 1 d . . .
C14 C -0.06648(12) 0.68655(18) 0.62565(16) 0.0312(5) Uani 1 1 d . . .
H14 H -0.1155 0.6905 0.5920 0.037 Uiso 1 1 calc R . .
C20 C 0.09075(12) 0.59176(17) 0.46331(16) 0.0294(5) Uani 1 1 d . . .
H20 H 0.0457 0.5607 0.4420 0.035 Uiso 1 1 calc R . .
C24 C 0.17610(12) 0.70195(17) 0.58278(16) 0.0297(5) Uani 1 1 d . . .
H24 H 0.1883 0.7450 0.6413 0.036 Uiso 1 1 calc R . .
C41 C 0.41946(12) 0.08731(16) 0.38894(16) 0.0284(5) Uani 1 1 d . . .
H41 H 0.4426 0.1343 0.3565 0.034 Uiso 1 1 calc R . .
C42 C 0.40678(11) 0.11193(15) 0.48478(15) 0.0243(4) Uani 1 1 d . . .
C17 C 0.08004(12) 0.67771(19) 0.72484(17) 0.0340(5) Uani 1 1 d . . .
H17 H 0.1292 0.6762 0.7586 0.041 Uiso 1 1 calc R . .
C11 C -0.07163(12) 0.51912(18) 0.88066(16) 0.0314(5) Uani 1 1 d . . .
H11 H -0.0359 0.4989 0.8504 0.038 Uiso 1 1 calc R . .
C30 C 0.29438(11) 0.38842(15) 0.36103(15) 0.0228(4) Uani 1 1 d . . .
H30 H 0.2579 0.3872 0.2979 0.027 Uiso 1 1 calc R . .
C32 C 0.53195(12) 0.26249(17) 0.67761(17) 0.0303(5) Uani 1 1 d . . .
H32 H 0.5494 0.3002 0.6303 0.036 Uiso 1 1 calc R . .
C5 C -0.22946(12) 0.82207(19) 0.88309(16) 0.0323(5) Uani 1 1 d . . .
H5 H -0.2575 0.8064 0.9275 0.039 Uiso 1 1 calc R . .
C16 C 0.05603(11) 0.67057(16) 0.61518(15) 0.0256(4) Uani 1 1 d . . .
C6 C -0.17985(11) 0.75061(17) 0.86655(15) 0.0268(4) Uani 1 1 d . . .
C1 C -0.13773(11) 0.77709(17) 0.79825(15) 0.0263(4) Uani 1 1 d . . .
C33 C 0.56914(12) 0.26295(18) 0.78421(17) 0.0343(5) Uani 1 1 d . . .
H33 H 0.6105 0.3027 0.8087 0.041 Uiso 1 1 calc R . .
C38 C 0.35352(12) -0.05570(17) 0.48760(18) 0.0323(5) Uani 1 1 d . . .
H38 H 0.3319 -0.1041 0.5208 0.039 Uiso 1 1 calc R . .
C7 C -0.15833(11) 0.64770(17) 0.90593(15) 0.0265(4) Uani 1 1 d . . .
C15 C -0.01751(12) 0.67716(18) 0.56721(16) 0.0307(5) Uani 1 1 d . . .
H15 H -0.0344 0.6752 0.4942 0.037 Uiso 1 1 calc R . .
C9 C -0.14869(13) 0.48395(19) 0.99310(17) 0.0375(5) Uani 1 1 d . . .
H9 H -0.1631 0.4386 1.0377 0.045 Uiso 1 1 calc R . .
C12 C -0.10377(11) 0.61604(17) 0.86097(15) 0.0264(4) Uani 1 1 d . . .
C34 C 0.54389(13) 0.20349(19) 0.85365(18) 0.0387(6) Uani 1 1 d . . .
H34 H 0.5677 0.2054 0.9252 0.046 Uiso 1 1 calc R . .
C18 C 0.03151(12) 0.68698(19) 0.78380(16) 0.0336(5) Uani 1 1 d . . .
H18 H 0.0482 0.6912 0.8567 0.040 Uiso 1 1 calc R . .
C21 C 0.13968(12) 0.57496(17) 0.40614(16) 0.0293(5) Uani 1 1 d . . .
H21 H 0.1275 0.5328 0.3470 0.035 Uiso 1 1 calc R . .
C4 C -0.23640(13) 0.91653(19) 0.83256(18) 0.0386(6) Uani 1 1 d . . .
H4 H -0.2691 0.9647 0.8437 0.046 Uiso 1 1 calc R . .
C8 C -0.18035(12) 0.58008(19) 0.97291(16) 0.0335(5) Uani 1 1 d . . .
H8 H -0.2160 0.5996 1.0036 0.040 Uiso 1 1 calc R . .
C10 C -0.09503(13) 0.45410(19) 0.94698(17) 0.0360(5) Uani 1 1 d . . .
H10 H -0.0746 0.3888 0.9613 0.043 Uiso 1 1 calc R . .
C39 C 0.36300(13) -0.07811(17) 0.39075(18) 0.0335(5) Uani 1 1 d . . .
H39 H 0.3464 -0.1403 0.3577 0.040 Uiso 1 1 calc R . .
C35 C 0.48380(13) 0.14146(19) 0.81748(17) 0.0347(5) Uani 1 1 d . . .
H35 H 0.4690 0.0989 0.8640 0.042 Uiso 1 1 calc R . .
C40 C 0.39746(13) -0.00742(17) 0.34260(17) 0.0322(5) Uani 1 1 d . . .
H40 H 0.4058 -0.0239 0.2788 0.039 Uiso 1 1 calc R . .
C2 C -0.14436(12) 0.87165(18) 0.74759(17) 0.0334(5) Uani 1 1 d . . .
H2 H -0.1161 0.8883 0.7037 0.040 Uiso 1 1 calc R . .
C3 C -0.19473(14) 0.94056(19) 0.76477(18) 0.0389(5) Uani 1 1 d . . .
H3 H -0.2010 1.0041 0.7306 0.047 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 O1 1.4363(16) . ?
S1 O2 1.4459(16) . ?
S1 C25 1.760(2) . ?
S1 C22 1.769(2) . ?
S2 C37 1.771(2) . ?
S2 C36 1.772(2) . ?
C25 C30 1.385(3) . ?
C25 C26 1.392(3) . ?
N2 C28 1.400(2) . ?
N2 C42 1.432(3) . ?
N2 C31 1.437(3) . ?
N1 C1 1.395(3) . ?
N1 C12 1.399(3) . ?
N1 C13 1.431(3) . ?
C22 C21 1.386(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9300 . ?
C29 C30 1.390(3) . ?
C29 C28 1.411(3) . ?
C29 H29 0.9300 . ?
C37 C42 1.395(3) . ?
C37 C38 1.398(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.398(3) . ?
C13 C18 1.383(3) . ?
C13 C14 1.387(3) . ?
C36 C35 1.395(3) . ?
C19 C24 1.397(3) . ?
C19 C20 1.404(3) . ?
C19 C16 1.491(3) . ?
C27 C26 1.381(3) . ?
C27 C28 1.407(3) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C41 C40 1.384(3) . ?
C41 C42 1.397(3) . ?
C41 H41 0.9300 . ?
C17 C18 1.387(3) . ?
C17 C16 1.399(3) . ?
C17 H17 0.9300 . ?
C11 C10 1.383(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9300 . ?
C5 C4 1.383(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C16 C15 1.389(3) . ?
C6 C1 1.421(3) . ?
C6 C7 1.449(3) . ?
C1 C2 1.385(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9300 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9300 . ?
C7 C8 1.397(3) . ?
C7 C12 1.413(3) . ?
C15 H15 0.9300 . ?
C9 C8 1.380(3) . ?
C9 C10 1.401(3) . ?
C9 H9 0.9300 . ?
C34 C35 1.383(4) . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C4 C3 1.402(3) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9300 . ?
C35 H35 0.9300 . ?
C40 H40 0.9300 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 H3 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
O1 S1 O2 119.32(9) . . ?
O1 S1 C25 108.66(9) . . ?
O2 S1 C25 107.50(9) . . ?
O1 S1 C22 108.58(10) . . ?
O2 S1 C22 106.68(9) . . ?
C25 S1 C22 105.23(9) . . ?
C37 S2 C36 98.70(10) . . ?
C30 C25 C26 119.80(18) . . ?
C30 C25 S1 122.10(15) . . ?
C26 C25 S1 118.09(15) . . ?
C28 N2 C42 120.80(16) . . ?
C28 N2 C31 119.61(16) . . ?
C42 N2 C31 114.79(16) . . ?
C1 N1 C12 108.84(16) . . ?
C1 N1 C13 125.95(17) . . ?
C12 N1 C13 125.18(17) . . ?
C21 C22 C23 120.41(19) . . ?
C21 C22 S1 119.84(15) . . ?
C23 C22 S1 119.74(16) . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C30 C29 C28 120.31(18) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C42 C37 C38 119.14(18) . . ?
C42 C37 S2 119.84(16) . . ?
C38 C37 S2 121.02(16) . . ?
C32 C31 C36 120.13(19) . . ?
C32 C31 N2 120.80(18) . . ?
C36 C31 N2 119.07(19) . . ?
C18 C13 C14 119.90(19) . . ?
C18 C13 N1 119.96(18) . . ?
C14 C13 N1 120.14(19) . . ?
C35 C36 C31 119.5(2) . . ?
C35 C36 S2 121.18(17) . . ?
C31 C36 S2 119.35(16) . . ?
C24 C19 C20 118.56(18) . . ?
C24 C19 C16 121.04(18) . . ?
C20 C19 C16 120.40(19) . . ?
C26 C27 C28 120.57(18) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 C25 120.49(19) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N2 C28 C27 120.11(18) . . ?
N2 C28 C29 121.55(17) . . ?
C27 C28 C29 118.34(18) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C23 C24 C19 120.75(19) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C40 C41 C42 119.65(19) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 120.08(19) . . ?
C37 C42 N2 118.76(17) . . ?
C41 C42 N2 121.13(18) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C25 C30 C29 120.36(18) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C15 C16 C17 117.95(18) . . ?
C15 C16 C19 121.65(18) . . ?
C17 C16 C19 120.39(19) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 133.96(19) . . ?
C1 C6 C7 107.04(18) . . ?
C2 C1 N1 129.47(19) . . ?
C2 C1 C6 122.1(2) . . ?
N1 C1 C6 108.45(18) . . ?
C34 C33 C32 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 C6 134.2(2) . . ?
C12 C7 C6 106.75(17) . . ?
C14 C15 C16 121.56(19) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C12 N1 129.01(19) . . ?
C11 C12 C7 122.04(19) . . ?
N1 C12 C7 108.93(18) . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C13 C18 C17 120.19(19) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C21 C22 119.59(19) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C1 C2 C3 117.5(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?

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
O1 S1 C25 C30 -12.72(19) . . . . ?
O2 S1 C25 C30 -143.14(16) . . . . ?
C22 S1 C25 C30 103.41(17) . . . . ?
O1 S1 C25 C26 165.93(15) . . . . ?
O2 S1 C25 C26 35.52(18) . . . . ?
C22 S1 C25 C26 -77.93(17) . . . . ?
O1 S1 C22 C21 33.46(19) . . . . ?
O2 S1 C22 C21 163.25(17) . . . . ?
C25 S1 C22 C21 -82.73(18) . . . . ?
O1 S1 C22 C23 -147.76(17) . . . . ?
O2 S1 C22 C23 -17.97(19) . . . . ?
C25 S1 C22 C23 96.05(18) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
S1 C22 C23 C24 -178.84(16) . . . . ?
C36 S2 C37 C42 -33.52(19) . . . . ?
C36 S2 C37 C38 145.74(18) . . . . ?
C28 N2 C31 C32 -73.4(2) . . . . ?
C42 N2 C31 C32 130.9(2) . . . . ?
C28 N2 C31 C36 107.1(2) . . . . ?
C42 N2 C31 C36 -48.6(2) . . . . ?
C1 N1 C13 C18 114.8(2) . . . . ?
C12 N1 C13 C18 -67.5(3) . . . . ?
C1 N1 C13 C14 -66.1(3) . . . . ?
C12 N1 C13 C14 111.6(2) . . . . ?
C32 C31 C36 C35 3.3(3) . . . . ?
N2 C31 C36 C35 -177.15(18) . . . . ?
C32 C31 C36 S2 -177.22(16) . . . . ?
N2 C31 C36 S2 2.4(3) . . . . ?
C37 S2 C36 C35 -146.71(18) . . . . ?
C37 S2 C36 C31 33.79(18) . . . . ?
C28 C27 C26 C25 1.1(3) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
S1 C25 C26 C27 -176.64(16) . . . . ?
C42 N2 C28 C27 170.73(18) . . . . ?
C31 N2 C28 C27 16.5(3) . . . . ?
C42 N2 C28 C29 -9.5(3) . . . . ?
C31 N2 C28 C29 -163.75(18) . . . . ?
C26 C27 C28 N2 176.28(18) . . . . ?
C26 C27 C28 C29 -3.5(3) . . . . ?
C30 C29 C28 N2 -176.97(17) . . . . ?
C30 C29 C28 C27 2.8(3) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
N1 C13 C14 C15 -177.2(2) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C16 C19 C20 C21 -178.5(2) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
C20 C19 C24 C23 -1.0(3) . . . . ?
C16 C19 C24 C23 178.2(2) . . . . ?
C38 C37 C42 C41 -4.4(3) . . . . ?
S2 C37 C42 C41 174.83(16) . . . . ?
C38 C37 C42 N2 177.52(19) . . . . ?
S2 C37 C42 N2 -3.2(3) . . . . ?
C40 C41 C42 C37 3.8(3) . . . . ?
C40 C41 C42 N2 -178.23(19) . . . . ?
C28 N2 C42 C37 -106.4(2) . . . . ?
C31 N2 C42 C37 49.0(3) . . . . ?
C28 N2 C42 C41 75.6(3) . . . . ?
C31 N2 C42 C41 -129.0(2) . . . . ?
C26 C25 C30 C29 -2.7(3) . . . . ?
S1 C25 C30 C29 175.90(15) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C36 C31 C32 C33 -4.9(3) . . . . ?
N2 C31 C32 C33 175.48(19) . . . . ?
C18 C17 C16 C15 2.5(3) . . . . ?
C18 C17 C16 C19 -176.8(2) . . . . ?
C24 C19 C16 C15 144.2(2) . . . . ?
C20 C19 C16 C15 -36.5(3) . . . . ?
C24 C19 C16 C17 -36.5(3) . . . . ?
C20 C19 C16 C17 142.7(2) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C12 N1 C1 C2 179.1(2) . . . . ?
C13 N1 C1 C2 -2.9(4) . . . . ?
C12 N1 C1 C6 0.4(2) . . . . ?
C13 N1 C1 C6 178.37(19) . . . . ?
C5 C6 C1 C2 0.0(3) . . . . ?
C7 C6 C1 C2 -179.4(2) . . . . ?
C5 C6 C1 N1 178.88(19) . . . . ?
C7 C6 C1 N1 -0.5(2) . . . . ?
C31 C32 C33 C34 2.2(3) . . . . ?
C42 C37 C38 C39 1.4(3) . . . . ?
S2 C37 C38 C39 -177.82(18) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C1 C6 C7 C8 -178.6(2) . . . . ?
C5 C6 C7 C12 -178.8(2) . . . . ?
C1 C6 C7 C12 0.5(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C17 C16 C15 C14 -2.4(3) . . . . ?
C19 C16 C15 C14 176.8(2) . . . . ?
C10 C11 C12 N1 -178.4(2) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C1 N1 C12 C11 178.3(2) . . . . ?
C13 N1 C12 C11 0.3(3) . . . . ?
C1 N1 C12 C7 -0.1(2) . . . . ?
C13 N1 C12 C7 -178.08(19) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C6 C7 C12 C11 -178.73(19) . . . . ?
C8 C7 C12 N1 179.01(18) . . . . ?
C6 C7 C12 N1 -0.3(2) . . . . ?
C32 C33 C34 C35 2.2(3) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
N1 C13 C18 C17 177.3(2) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C23 C22 C21 C20 -0.2(3) . . . . ?
S1 C22 C21 C20 178.54(17) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 178.6(2) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C37 C38 C39 C40 2.2(3) . . . . ?
C33 C34 C35 C36 -3.8(3) . . . . ?
C31 C36 C35 C34 1.1(3) . . . . ?
S2 C36 C35 C34 -178.40(17) . . . . ?
C42 C41 C40 C39 -0.1(3) . . . . ?
C38 C39 C40 C41 -2.9(3) . . . . ?
N1 C1 C2 C3 -179.3(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.060
