# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global2
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
#TrackingRef '28sepbm acta.cif'

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2011-05-03
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#=========================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
; ?
;
_journal_paper_category          ?
_journal_techeditor_code         ?
_journal_techeditor_notes        
; ?
;
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#=========================================================================

# SUBMISSION DETAILS

_publ_contact_author_name        'J Kalyana Sundar'
_publ_contact_author_address     
;
?
;

_publ_contact_author_email       jksundar50@gmail.com
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?
_publ_contact_letter             
;
Please consider this CIF submission for publication
in Tetrahedron Letters.
;
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

#=========================================================================

# TITLE AND AUTHOR LIST

_publ_section_title              
;
?
;
_publ_section_title_footnote     .

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote

'Nidhin Paul'
;
Department of Organic Chemistry
School of Chemistry
Madurai Kamaraj University
Madurai - 625 021
INDIA
;
.
'Shanmugam Muthusubramanian'
;
Department of Organic Chemistry
School of Chemistry
Madurai Kamaraj University
Madurai - 625 021
INDIA
;
.
#=========================================================================

# TEXT

_publ_section_abstract           
;
?
;

_publ_section_comment            
;
?
;
_publ_section_acknowledgements   
;
?
;

_publ_section_references         
;

Enraf-Nonius (1994). <i>CAD-4 Software</i> version 5.0, Enraf-Nonius, Delft,
The Netherlands.

Harms, K. & Wocadlo, S. (1996). <i>XCAD4</i>. University of Marburg, Germany.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24,
351-359.

Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112--122.

Spek, A. L. (2003). <i>J. Appl. Cryst.</i> <b>36</b>, 7--13.

;

_publ_section_figure_captions    
;
Figure 1 The molecular structure of (I), showing 30% probability displacement
ellipsoids and the atom-numbering scheme.

;

_publ_section_exptl_prep         
;
?
;

_publ_section_exptl_refinement   
;
H atoms were placed at calculated positions and allowed to
ride on their carrier atoms with C---H = 0.93--0.97\%A, and <i>U</i>~iso~ =
1.2<i>U</i>~eq~(C) for CH~2~ and CH groups and <i>U</i>~iso~ =
1.5<i>U</i>~eq~(C) for CH~3~ group.
;

data_vnat2
_database_code_depnum_ccdc_archive 'CCDC 824667'
#TrackingRef '28sepbm acta.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 Cl2 N2 S'
_chemical_formula_sum            'C42 H26 Cl2 N2 S'
_chemical_formula_weight         661.62

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.115(5)
_cell_length_b                   12.085(5)
_cell_length_c                   13.476(5)
_cell_angle_alpha                67.905(5)
_cell_angle_beta                 86.187(5)
_cell_angle_gamma                73.358(5)
_cell_volume                     1605.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10483
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.90
_reflns_number_total             7581
_reflns_number_gt                5943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0618P)^2^+0.2249P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7581
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2521
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_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
Cl1 Cl 0.08258(9) 0.16142(9) 0.90890(8) 0.0355(2) Uani 1 1 d . . .
S1 S 0.46328(8) 0.51510(8) 0.75199(7) 0.0245(2) Uani 1 1 d . . .
Cl2 Cl 0.07053(9) 1.07414(9) 0.59338(9) 0.0421(3) Uani 1 1 d . . .
N2 N 0.6092(3) 0.7232(3) 0.4936(2) 0.0262(6) Uani 1 1 d . . .
N1 N 0.6325(3) 0.2215(3) 1.0105(2) 0.0247(6) Uani 1 1 d . . .
C16 C 0.6933(3) 0.5785(3) 0.8230(3) 0.0226(6) Uani 1 1 d . . .
C7 C 0.5516(3) 0.3042(3) 0.9319(3) 0.0243(7) Uani 1 1 d . . .
C29 C 0.5626(3) 0.5540(3) 0.6432(3) 0.0238(7) Uani 1 1 d . . .
C30 C 0.6621(3) 0.4660(3) 0.6231(3) 0.0216(6) Uani 1 1 d . . .
C25 C 0.4201(3) 0.7767(3) 0.5801(3) 0.0252(7) Uani 1 1 d . . .
C39 C 0.6285(4) 0.1418(4) 0.7236(3) 0.0325(8) Uani 1 1 d . . .
H39 H 0.5731 0.1019 0.7131 0.039 Uiso 1 1 calc R . .
C36 C 0.7099(3) 0.6397(3) 0.4744(3) 0.0259(7) Uani 1 1 d . . .
C10 C 0.7582(3) 0.3678(3) 0.9734(3) 0.0246(7) Uani 1 1 d . . .
C5 C 0.4416(3) 0.1546(3) 0.9228(3) 0.0279(7) Uani 1 1 d . . .
H5 H 0.5200 0.0982 0.9267 0.034 Uiso 1 1 calc R . .
C4 C 0.4349(3) 0.2722(3) 0.9211(3) 0.0239(7) Uani 1 1 d . . .
C20 C 0.6284(4) 0.8008(3) 0.7795(3) 0.0323(8) Uani 1 1 d . . .
H20 H 0.5721 0.8707 0.7866 0.039 Uiso 1 1 calc R . .
C41 C 0.8194(3) 0.1319(3) 0.8034(3) 0.0303(8) Uani 1 1 d . . .
H41 H 0.8908 0.0861 0.8484 0.036 Uiso 1 1 calc R . .
C13 C 0.9195(3) 0.1887(4) 1.1476(3) 0.0314(8) Uani 1 1 d . . .
H13 H 0.9738 0.1299 1.2046 0.038 Uiso 1 1 calc R . .
C21 C 0.6082(3) 0.6853(3) 0.8303(3) 0.0269(7) Uani 1 1 d . . .
H21 H 0.5370 0.6785 0.8698 0.032 Uiso 1 1 calc R . .
C28 C 0.5359(3) 0.6820(3) 0.5718(3) 0.0234(6) Uani 1 1 d . . .
C37 C 0.6872(3) 0.3294(3) 0.6862(3) 0.0229(6) Uani 1 1 d . . .
C11 C 0.7355(3) 0.2507(3) 1.0313(3) 0.0258(7) Uani 1 1 d . . .
C9 C 0.6727(3) 0.4544(3) 0.8854(3) 0.0215(6) Uani 1 1 d . . .
C40 C 0.7362(4) 0.0727(3) 0.7895(3) 0.0319(8) Uani 1 1 d . . .
H40 H 0.7521 -0.0131 0.8241 0.038 Uiso 1 1 calc R . .
C38 C 0.6034(3) 0.2691(3) 0.6737(3) 0.0279(7) Uani 1 1 d . . .
H38 H 0.5299 0.3150 0.6314 0.033 Uiso 1 1 calc R . .
C33 C 0.9112(4) 0.4738(4) 0.4208(3) 0.0358(8) Uani 1 1 d . . .
H33 H 0.9783 0.4194 0.4026 0.043 Uiso 1 1 calc R . .
C31 C 0.7397(3) 0.5084(3) 0.5368(3) 0.0238(7) Uani 1 1 d . . .
C42 C 0.7969(3) 0.2598(3) 0.7505(3) 0.0279(7) Uani 1 1 d . . .
H42 H 0.8547 0.2989 0.7579 0.033 Uiso 1 1 calc R . .
C6 C 0.3339(4) 0.1194(3) 0.9189(3) 0.0296(7) Uani 1 1 d . . .
H6 H 0.3392 0.0408 0.9197 0.036 Uiso 1 1 calc R . .
C15 C 0.8619(3) 0.3936(3) 1.0068(3) 0.0272(7) Uani 1 1 d . . .
H15 H 0.8766 0.4706 0.9707 0.033 Uiso 1 1 calc R . .
C17 C 0.7995(4) 0.5908(3) 0.7630(3) 0.0292(7) Uani 1 1 d . . .
H17 H 0.8584 0.5207 0.7585 0.035 Uiso 1 1 calc R . .
C14 C 0.9409(3) 0.3068(4) 1.0916(3) 0.0315(8) Uani 1 1 d . . .
H14 H 1.0085 0.3252 1.1126 0.038 Uiso 1 1 calc R . .
C26 C 0.3026(3) 0.7561(3) 0.5860(3) 0.0269(7) Uani 1 1 d . . .
H26 H 0.2962 0.6803 0.5879 0.032 Uiso 1 1 calc R . .
C3 C 0.3158(3) 0.3557(3) 0.9157(3) 0.0272(7) Uani 1 1 d . . .
H3 H 0.3097 0.4347 0.9141 0.033 Uiso 1 1 calc R . .
C19 C 0.7317(4) 0.8127(4) 0.7185(3) 0.0328(8) Uani 1 1 d . . .
H19 H 0.7441 0.8908 0.6831 0.039 Uiso 1 1 calc R . .
C32 C 0.8409(3) 0.4280(4) 0.5059(3) 0.0299(7) Uani 1 1 d . . .
H32 H 0.8601 0.3425 0.5439 0.036 Uiso 1 1 calc R . .
C27 C 0.1946(3) 0.8477(3) 0.5891(3) 0.0309(8) Uani 1 1 d . . .
H27 H 0.1162 0.8334 0.5930 0.037 Uiso 1 1 calc R . .
C23 C 0.3208(4) 0.9838(3) 0.5786(3) 0.0330(8) Uani 1 1 d . . .
H23 H 0.3271 1.0602 0.5753 0.040 Uiso 1 1 calc R . .
C24 C 0.4271(3) 0.8914(3) 0.5757(3) 0.0281(7) Uani 1 1 d . . .
H24 H 0.5052 0.9064 0.5707 0.034 Uiso 1 1 calc R . .
C8 C 0.5720(3) 0.4200(3) 0.8637(3) 0.0240(7) Uani 1 1 d . . .
C2 C 0.2067(3) 0.3223(3) 0.9128(3) 0.0274(7) Uani 1 1 d . . .
H2 H 0.1279 0.3774 0.9103 0.033 Uiso 1 1 calc R . .
C22 C 0.2050(4) 0.9603(4) 0.5864(3) 0.0337(8) Uani 1 1 d . . .
C34 C 0.8823(4) 0.6025(4) 0.3610(3) 0.0345(8) Uani 1 1 d . . .
H34 H 0.9299 0.6328 0.3030 0.041 Uiso 1 1 calc R . .
C1 C 0.2184(3) 0.2050(3) 0.9137(3) 0.0291(7) Uani 1 1 d . . .
C12 C 0.8202(3) 0.1614(3) 1.1183(3) 0.0296(7) Uani 1 1 d . . .
H12 H 0.8074 0.0837 1.1552 0.036 Uiso 1 1 calc R . .
C18 C 0.8170(4) 0.7084(4) 0.7098(3) 0.0337(8) Uani 1 1 d . . .
H18 H 0.8865 0.7167 0.6682 0.040 Uiso 1 1 calc R . .
C35 C 0.7843(3) 0.6834(4) 0.3877(3) 0.0309(8) Uani 1 1 d . . .
H35 H 0.7667 0.7685 0.3481 0.037 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0289(5) 0.0363(5) 0.0433(5) -0.0128(4) -0.0011(4) -0.0145(4)
S1 0.0229(4) 0.0251(4) 0.0223(4) -0.0056(3) 0.0005(3) -0.0063(3)
Cl2 0.0301(5) 0.0347(5) 0.0512(6) -0.0125(4) 0.0007(4) 0.0014(4)
N2 0.0256(14) 0.0279(15) 0.0239(14) -0.0078(11) -0.0035(11) -0.0073(12)
N1 0.0224(13) 0.0236(14) 0.0244(14) -0.0065(11) 0.0002(10) -0.0042(11)
C16 0.0262(16) 0.0218(15) 0.0199(15) -0.0074(12) -0.0015(12) -0.0070(12)
C7 0.0238(16) 0.0278(17) 0.0232(16) -0.0105(13) 0.0057(12) -0.0100(13)
C29 0.0256(16) 0.0240(16) 0.0225(15) -0.0080(13) -0.0039(12) -0.0078(13)
C30 0.0200(14) 0.0265(16) 0.0229(15) -0.0134(13) 0.0016(11) -0.0078(12)
C25 0.0297(17) 0.0255(17) 0.0159(14) -0.0034(12) -0.0007(12) -0.0067(13)
C39 0.0368(19) 0.0307(19) 0.040(2) -0.0172(16) 0.0047(15) -0.0194(16)
C36 0.0257(16) 0.0288(17) 0.0219(16) -0.0071(13) -0.0008(12) -0.0083(13)
C10 0.0233(16) 0.0251(16) 0.0238(16) -0.0097(13) 0.0035(12) -0.0042(13)
C5 0.0293(17) 0.0235(16) 0.0277(17) -0.0055(13) 0.0013(13) -0.0080(13)
C4 0.0248(16) 0.0212(15) 0.0231(15) -0.0052(12) 0.0026(12) -0.0069(12)
C20 0.040(2) 0.0230(17) 0.0337(19) -0.0110(14) -0.0060(15) -0.0066(15)
C41 0.0277(17) 0.0270(18) 0.0335(19) -0.0098(14) -0.0036(14) -0.0047(14)
C13 0.0286(18) 0.0332(19) 0.0261(17) -0.0085(14) -0.0034(13) -0.0019(14)
C21 0.0289(17) 0.0268(17) 0.0254(17) -0.0109(13) -0.0020(13) -0.0062(14)
C28 0.0245(16) 0.0238(16) 0.0213(15) -0.0045(12) -0.0022(12) -0.0106(13)
C37 0.0265(16) 0.0236(16) 0.0207(15) -0.0086(12) 0.0030(12) -0.0103(13)
C11 0.0247(16) 0.0275(17) 0.0234(16) -0.0088(13) -0.0008(12) -0.0050(13)
C9 0.0208(15) 0.0234(16) 0.0219(15) -0.0097(12) 0.0008(11) -0.0071(12)
C40 0.038(2) 0.0211(17) 0.037(2) -0.0119(15) 0.0048(15) -0.0088(15)
C38 0.0280(17) 0.0320(18) 0.0258(17) -0.0103(14) -0.0011(13) -0.0117(14)
C33 0.034(2) 0.043(2) 0.035(2) -0.0203(17) 0.0087(15) -0.0113(17)
C31 0.0246(16) 0.0257(16) 0.0218(15) -0.0078(13) -0.0030(12) -0.0086(13)
C42 0.0272(17) 0.0240(17) 0.0308(18) -0.0087(14) -0.0020(13) -0.0061(13)
C6 0.0343(19) 0.0218(16) 0.0306(18) -0.0065(13) -0.0011(14) -0.0084(14)
C15 0.0280(17) 0.0267(17) 0.0290(17) -0.0117(14) 0.0023(13) -0.0095(14)
C17 0.0329(18) 0.0283(18) 0.0317(18) -0.0154(14) 0.0030(14) -0.0111(14)
C14 0.0282(18) 0.036(2) 0.0320(19) -0.0150(15) -0.0022(14) -0.0082(15)
C26 0.0288(17) 0.0279(17) 0.0229(16) -0.0072(13) -0.0029(13) -0.0086(14)
C3 0.0277(17) 0.0258(17) 0.0274(17) -0.0083(13) 0.0012(13) -0.0086(13)
C19 0.045(2) 0.0271(18) 0.0303(19) -0.0118(15) -0.0008(15) -0.0133(16)
C32 0.0288(18) 0.0345(19) 0.0307(18) -0.0158(15) 0.0054(14) -0.0116(15)
C27 0.0222(16) 0.0298(18) 0.0338(19) -0.0059(15) -0.0053(13) -0.0038(13)
C23 0.036(2) 0.0232(17) 0.0340(19) -0.0053(14) -0.0017(15) -0.0055(15)
C24 0.0248(17) 0.0256(17) 0.0317(18) -0.0079(14) 0.0012(13) -0.0078(13)
C8 0.0227(15) 0.0237(16) 0.0259(16) -0.0107(13) 0.0036(12) -0.0059(12)
C2 0.0233(16) 0.0297(18) 0.0273(17) -0.0089(14) 0.0032(13) -0.0075(13)
C22 0.0330(19) 0.0297(19) 0.0297(18) -0.0071(15) 0.0009(14) -0.0014(15)
C34 0.0323(19) 0.047(2) 0.0264(18) -0.0127(16) 0.0078(14) -0.0164(17)
C1 0.0303(18) 0.0295(18) 0.0283(18) -0.0092(14) 0.0003(13) -0.0118(14)
C12 0.0291(17) 0.0265(17) 0.0298(18) -0.0075(14) -0.0017(14) -0.0062(14)
C18 0.043(2) 0.033(2) 0.0308(19) -0.0133(15) 0.0083(16) -0.0200(17)
C35 0.0313(18) 0.037(2) 0.0259(17) -0.0097(15) 0.0017(14) -0.0141(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.748(4) . ?
S1 C29 1.776(4) . ?
S1 C8 1.787(4) . ?
Cl2 C22 1.743(4) . ?
N2 C28 1.320(4) . ?
N2 C36 1.359(5) . ?
N1 C7 1.321(4) . ?
N1 C11 1.366(4) . ?
C16 C17 1.398(5) . ?
C16 C21 1.397(5) . ?
C16 C9 1.494(4) . ?
C7 C8 1.429(5) . ?
C7 C4 1.486(5) . ?
C29 C30 1.389(5) . ?
C29 C28 1.437(5) . ?
C30 C31 1.426(5) . ?
C30 C37 1.496(5) . ?
C25 C24 1.389(5) . ?
C25 C26 1.390(5) . ?
C25 C28 1.487(5) . ?
C39 C38 1.378(5) . ?
C39 C40 1.389(6) . ?
C36 C35 1.410(5) . ?
C36 C31 1.438(5) . ?
C10 C15 1.417(5) . ?
C10 C11 1.422(5) . ?
C10 C9 1.432(4) . ?
C5 C6 1.391(5) . ?
C5 C4 1.393(5) . ?
C4 C3 1.403(5) . ?
C20 C19 1.376(6) . ?
C20 C21 1.381(5) . ?
C41 C40 1.381(5) . ?
C41 C42 1.390(5) . ?
C13 C12 1.360(5) . ?
C13 C14 1.422(6) . ?
C37 C38 1.388(5) . ?
C37 C42 1.396(5) . ?
C11 C12 1.428(5) . ?
C9 C8 1.383(5) . ?
C33 C32 1.373(5) . ?
C33 C34 1.406(6) . ?
C31 C32 1.414(5) . ?
C6 C1 1.386(5) . ?
C15 C14 1.372(5) . ?
C17 C18 1.394(5) . ?
C26 C27 1.391(5) . ?
C3 C2 1.390(5) . ?
C19 C18 1.384(5) . ?
C27 C22 1.386(6) . ?
C23 C22 1.385(6) . ?
C23 C24 1.384(5) . ?
C2 C1 1.381(5) . ?
C34 C35 1.369(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 S1 C8 103.13(16) . . ?
C28 N2 C36 118.8(3) . . ?
C7 N1 C11 118.8(3) . . ?
C17 C16 C21 118.6(3) . . ?
C17 C16 C9 122.0(3) . . ?
C21 C16 C9 119.2(3) . . ?
N1 C7 C8 122.3(3) . . ?
N1 C7 C4 116.0(3) . . ?
C8 C7 C4 121.6(3) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 S1 122.9(3) . . ?
C28 C29 S1 117.9(3) . . ?
C29 C30 C31 118.2(3) . . ?
C29 C30 C37 122.4(3) . . ?
C31 C30 C37 119.4(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 C28 120.0(3) . . ?
C26 C25 C28 121.3(3) . . ?
C38 C39 C40 120.3(3) . . ?
N2 C36 C35 118.6(3) . . ?
N2 C36 C31 122.2(3) . . ?
C35 C36 C31 119.1(3) . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 C9 123.6(3) . . ?
C11 C10 C9 117.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C7 120.2(3) . . ?
C3 C4 C7 121.3(3) . . ?
C19 C20 C21 120.2(4) . . ?
C40 C41 C42 120.4(3) . . ?
C12 C13 C14 120.4(3) . . ?
C20 C21 C16 120.9(3) . . ?
N2 C28 C29 123.1(3) . . ?
N2 C28 C25 115.6(3) . . ?
C29 C28 C25 121.3(3) . . ?
C38 C37 C42 119.4(3) . . ?
C38 C37 C30 118.7(3) . . ?
C42 C37 C30 121.8(3) . . ?
N1 C11 C10 122.7(3) . . ?
N1 C11 C12 118.0(3) . . ?
C10 C11 C12 119.2(3) . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C16 122.7(3) . . ?
C10 C9 C16 119.2(3) . . ?
C41 C40 C39 119.6(3) . . ?
C39 C38 C37 120.4(3) . . ?
C32 C33 C34 120.4(4) . . ?
C32 C31 C30 123.6(3) . . ?
C32 C31 C36 118.1(3) . . ?
C30 C31 C36 118.2(3) . . ?
C41 C42 C37 119.8(3) . . ?
C1 C6 C5 117.9(3) . . ?
C14 C15 C10 121.0(3) . . ?
C18 C17 C16 119.9(3) . . ?
C15 C14 C13 120.1(3) . . ?
C25 C26 C27 120.7(3) . . ?
C2 C3 C4 121.1(3) . . ?
C20 C19 C18 120.0(3) . . ?
C33 C32 C31 121.2(4) . . ?
C22 C27 C26 119.3(3) . . ?
C22 C23 C24 118.7(4) . . ?
C23 C24 C25 121.7(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 S1 122.7(3) . . ?
C7 C8 S1 117.2(3) . . ?
C1 C2 C3 118.3(3) . . ?
C23 C22 C27 121.0(3) . . ?
C23 C22 Cl2 119.4(3) . . ?
C27 C22 Cl2 119.6(3) . . ?
C35 C34 C33 120.3(3) . . ?
C2 C1 C6 122.7(3) . . ?
C2 C1 Cl1 119.1(3) . . ?
C6 C1 Cl1 118.2(3) . . ?
C13 C12 C11 120.6(3) . . ?
C19 C18 C17 120.4(4) . . ?
C34 C35 C36 120.9(4) . . ?

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
C11 N1 C7 C8 4.0(5) . . . . ?
C11 N1 C7 C4 -173.6(3) . . . . ?
C8 S1 C29 C30 49.1(3) . . . . ?
C8 S1 C29 C28 -132.6(3) . . . . ?
C28 C29 C30 C31 4.8(5) . . . . ?
S1 C29 C30 C31 -176.9(2) . . . . ?
C28 C29 C30 C37 -173.0(3) . . . . ?
S1 C29 C30 C37 5.3(4) . . . . ?
C28 N2 C36 C35 177.0(3) . . . . ?
C28 N2 C36 C31 -0.4(5) . . . . ?
C6 C5 C4 C3 0.3(5) . . . . ?
C6 C5 C4 C7 176.4(3) . . . . ?
N1 C7 C4 C5 -47.6(4) . . . . ?
C8 C7 C4 C5 134.8(4) . . . . ?
N1 C7 C4 C3 128.3(4) . . . . ?
C8 C7 C4 C3 -49.3(5) . . . . ?
C19 C20 C21 C16 1.7(5) . . . . ?
C17 C16 C21 C20 -0.1(5) . . . . ?
C9 C16 C21 C20 175.7(3) . . . . ?
C36 N2 C28 C29 4.9(5) . . . . ?
C36 N2 C28 C25 -173.5(3) . . . . ?
C30 C29 C28 N2 -7.3(5) . . . . ?
S1 C29 C28 N2 174.3(3) . . . . ?
C30 C29 C28 C25 171.0(3) . . . . ?
S1 C29 C28 C25 -7.4(4) . . . . ?
C24 C25 C28 N2 -47.0(4) . . . . ?
C26 C25 C28 N2 129.2(3) . . . . ?
C24 C25 C28 C29 134.6(3) . . . . ?
C26 C25 C28 C29 -49.2(5) . . . . ?
C29 C30 C37 C38 69.3(4) . . . . ?
C31 C30 C37 C38 -108.6(4) . . . . ?
C29 C30 C37 C42 -115.7(4) . . . . ?
C31 C30 C37 C42 66.4(4) . . . . ?
C7 N1 C11 C10 1.3(5) . . . . ?
C7 N1 C11 C12 178.5(3) . . . . ?
C15 C10 C11 N1 174.6(3) . . . . ?
C9 C10 C11 N1 -4.0(5) . . . . ?
C15 C10 C11 C12 -2.5(5) . . . . ?
C9 C10 C11 C12 178.9(3) . . . . ?
C15 C10 C9 C8 -177.2(3) . . . . ?
C11 C10 C9 C8 1.4(5) . . . . ?
C15 C10 C9 C16 1.1(5) . . . . ?
C11 C10 C9 C16 179.7(3) . . . . ?
C17 C16 C9 C8 -117.4(4) . . . . ?
C21 C16 C9 C8 66.9(4) . . . . ?
C17 C16 C9 C10 64.4(4) . . . . ?
C21 C16 C9 C10 -111.3(4) . . . . ?
C42 C41 C40 C39 -1.0(6) . . . . ?
C38 C39 C40 C41 -1.2(6) . . . . ?
C40 C39 C38 C37 1.9(6) . . . . ?
C42 C37 C38 C39 -0.5(5) . . . . ?
C30 C37 C38 C39 174.7(3) . . . . ?
C29 C30 C31 C32 -177.7(3) . . . . ?
C37 C30 C31 C32 0.3(5) . . . . ?
C29 C30 C31 C36 -0.7(5) . . . . ?
C37 C30 C31 C36 177.2(3) . . . . ?
N2 C36 C31 C32 175.5(3) . . . . ?
C35 C36 C31 C32 -2.0(5) . . . . ?
N2 C36 C31 C30 -1.6(5) . . . . ?
C35 C36 C31 C30 -179.1(3) . . . . ?
C40 C41 C42 C37 2.4(6) . . . . ?
C38 C37 C42 C41 -1.7(5) . . . . ?
C30 C37 C42 C41 -176.7(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C11 C10 C15 C14 1.6(5) . . . . ?
C9 C10 C15 C14 -179.8(3) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
C9 C16 C17 C18 -177.3(3) . . . . ?
C10 C15 C14 C13 0.0(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C28 C25 C26 C27 -177.2(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C7 C4 C3 C2 -175.7(3) . . . . ?
C21 C20 C19 C18 -1.4(6) . . . . ?
C34 C33 C32 C31 -1.2(6) . . . . ?
C30 C31 C32 C33 178.8(3) . . . . ?
C36 C31 C32 C33 1.8(5) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C26 C25 C24 C23 0.9(5) . . . . ?
C28 C25 C24 C23 177.2(3) . . . . ?
C10 C9 C8 C7 3.6(5) . . . . ?
C16 C9 C8 C7 -174.7(3) . . . . ?
C10 C9 C8 S1 -176.4(2) . . . . ?
C16 C9 C8 S1 5.4(5) . . . . ?
N1 C7 C8 C9 -6.6(5) . . . . ?
C4 C7 C8 C9 170.9(3) . . . . ?
N1 C7 C8 S1 173.4(3) . . . . ?
C4 C7 C8 S1 -9.2(4) . . . . ?
C29 S1 C8 C9 49.0(3) . . . . ?
C29 S1 C8 C7 -131.0(3) . . . . ?
C4 C3 C2 C1 -0.9(5) . . . . ?
C24 C23 C22 C27 -1.3(6) . . . . ?
C24 C23 C22 Cl2 178.5(3) . . . . ?
C26 C27 C22 C23 1.2(6) . . . . ?
C26 C27 C22 Cl2 -178.5(3) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C3 C2 C1 C6 0.9(6) . . . . ?
C3 C2 C1 Cl1 -179.5(3) . . . . ?
C5 C6 C1 C2 -0.3(6) . . . . ?
C5 C6 C1 Cl1 -179.9(3) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
N1 C11 C12 C13 -175.4(3) . . . . ?
C10 C11 C12 C13 1.9(5) . . . . ?
C20 C19 C18 C17 -0.3(6) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
N2 C36 C35 C34 -176.1(3) . . . . ?
C31 C36 C35 C34 1.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.131


data_dfc_acta
_database_code_depnum_ccdc_archive 'CCDC 827881'
#TrackingRef 'dfc acta.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 Cl2 N2 S'
_chemical_formula_sum            'C42 H26 Cl2 N2 S'
_chemical_formula_weight         661.62

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   20.036(3)
_cell_length_b                   8.2313(13)
_cell_length_c                   21.197(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.113(8)
_cell_angle_gamma                90.00
_cell_volume                     3165.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    908
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      58.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17717
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         60.00
_reflns_number_total             4584
_reflns_number_gt                2975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0618P)^2^+0.2249P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4584
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
S1 S 0.80038(5) 0.75710(11) 0.11140(4) 0.0277(2) Uani 1 1 d . . .
Cl1 Cl 0.52025(6) 1.18129(12) -0.23929(5) 0.0409(3) Uani 1 1 d . . .
Cl2 Cl 0.74910(6) 0.30178(12) -0.23787(5) 0.0398(3) Uani 1 1 d . . .
C1 C 0.71329(19) 0.8358(4) 0.05298(18) 0.0270(8) Uani 1 1 d . . .
C2 C 0.6497(2) 0.7970(4) 0.06536(18) 0.0247(8) Uani 1 1 d . . .
C3 C 0.57055(19) 0.8963(5) -0.04249(19) 0.0276(8) Uani 1 1 d . . .
C4 C 0.6296(2) 0.9587(4) -0.05541(18) 0.0267(8) Uani 1 1 d . . .
C5 C 0.7035(2) 0.9264(4) -0.00563(19) 0.0264(8) Uani 1 1 d . . .
C6 C 0.4967(2) 0.9215(5) -0.0922(2) 0.0328(9) Uani 1 1 d . . .
H6A H 0.4573 0.8790 -0.0836 0.039 Uiso 1 1 calc R . .
C7 C 0.4815(2) 1.0055(5) -0.1521(2) 0.0340(9) Uani 1 1 d . . .
H7A H 0.4321 1.0206 -0.1855 0.041 Uiso 1 1 calc R . .
C8 C 0.5406(2) 1.0693(5) -0.1632(2) 0.0327(9) Uani 1 1 d . . .
C9 C 0.6119(2) 1.0497(4) -0.11758(19) 0.0286(8) Uani 1 1 d . . .
H9A H 0.6500 1.0966 -0.1270 0.034 Uiso 1 1 calc R . .
C10 C 0.65811(19) 0.7363(5) 0.13487(18) 0.0299(8) Uani 1 1 d . . .
C11 C 0.6141(2) 0.6101(5) 0.1395(2) 0.0350(9) Uani 1 1 d . . .
H11A H 0.5820 0.5538 0.0988 0.042 Uiso 1 1 calc R . .
C12 C 0.6179(2) 0.5673(6) 0.2043(2) 0.0453(11) Uani 1 1 d . . .
H12A H 0.5885 0.4804 0.2080 0.054 Uiso 1 1 calc R . .
C13 C 0.6640(2) 0.6504(7) 0.2635(2) 0.0516(13) Uani 1 1 d . . .
H13A H 0.6661 0.6204 0.3076 0.062 Uiso 1 1 calc R . .
C14 C 0.7070(2) 0.7765(6) 0.2589(2) 0.0485(12) Uani 1 1 d . . .
H14A H 0.7379 0.8348 0.2996 0.058 Uiso 1 1 calc R . .
C15 C 0.7049(2) 0.8178(5) 0.1948(2) 0.0379(9) Uani 1 1 d . . .
H15A H 0.7357 0.9024 0.1918 0.045 Uiso 1 1 calc R . .
C16 C 0.7664(2) 0.9939(4) -0.01661(19) 0.0277(8) Uani 1 1 d . . .
C17 C 0.8152(2) 1.0983(5) 0.0334(2) 0.0307(8) Uani 1 1 d . . .
H17A H 0.8095 1.1179 0.0750 0.037 Uiso 1 1 calc R . .
C18 C 0.8717(2) 1.1741(5) 0.0237(2) 0.0351(9) Uani 1 1 d . . .
H18A H 0.9040 1.2463 0.0581 0.042 Uiso 1 1 calc R . .
C19 C 0.8811(2) 1.1443(5) -0.0364(2) 0.0386(10) Uani 1 1 d . . .
H19A H 0.9196 1.1966 -0.0434 0.046 Uiso 1 1 calc R . .
C20 C 0.8346(2) 1.0390(5) -0.0856(2) 0.0361(9) Uani 1 1 d . . .
H20A H 0.8419 1.0167 -0.1262 0.043 Uiso 1 1 calc R . .
C21 C 0.7766(2) 0.9642(5) -0.0766(2) 0.0332(9) Uani 1 1 d . . .
H21A H 0.7441 0.8931 -0.1114 0.040 Uiso 1 1 calc R . .
C22 C 0.83274(19) 0.6739(4) 0.05164(18) 0.0264(8) Uani 1 1 d . . .
C23 C 0.9050(2) 0.7144(4) 0.05957(19) 0.0277(8) Uani 1 1 d . . .
C24 C 0.8830(2) 0.6017(4) -0.04683(19) 0.0292(8) Uani 1 1 d . . .
C25 C 0.8130(2) 0.5410(4) -0.05656(18) 0.0259(8) Uani 1 1 d . . .
C26 C 0.78766(19) 0.5781(4) -0.00398(18) 0.0248(8) Uani 1 1 d . . .
C27 C 0.9087(2) 0.5717(5) -0.0992(2) 0.0343(9) Uani 1 1 d . . .
H27A H 0.9552 0.6135 -0.0933 0.041 Uiso 1 1 calc R . .
C28 C 0.8674(2) 0.4840(5) -0.1575(2) 0.0344(9) Uani 1 1 d . . .
H28A H 0.8845 0.4666 -0.1925 0.041 Uiso 1 1 calc R . .
C29 C 0.7998(2) 0.4203(5) -0.16495(19) 0.0314(9) Uani 1 1 d . . .
C30 C 0.7723(2) 0.4460(4) -0.11640(19) 0.0290(8) Uani 1 1 d . . .
H30A H 0.7263 0.4003 -0.1229 0.035 Uiso 1 1 calc R . .
C31 C 0.96008(19) 0.7932(4) 0.12403(19) 0.0284(8) Uani 1 1 d . . .
C32 C 0.9727(2) 0.7363(5) 0.18964(19) 0.0307(8) Uani 1 1 d . . .
H32A H 0.9438 0.6493 0.1940 0.037 Uiso 1 1 calc R . .
C33 C 1.0271(2) 0.8048(5) 0.2492(2) 0.0324(9) Uani 1 1 d . . .
H33A H 1.0364 0.7627 0.2939 0.039 Uiso 1 1 calc R . .
C34 C 1.0677(2) 0.9357(5) 0.2428(2) 0.0345(9) Uani 1 1 d . . .
H34A H 1.1045 0.9844 0.2833 0.041 Uiso 1 1 calc R . .
C35 C 1.0548(2) 0.9943(5) 0.1780(2) 0.0332(9) Uani 1 1 d . . .
H35A H 1.0820 1.0849 0.1738 0.040 Uiso 1 1 calc R . .
C36 C 1.00225(19) 0.9223(4) 0.11859(19) 0.0283(8) Uani 1 1 d . . .
H36A H 0.9950 0.9611 0.0739 0.034 Uiso 1 1 calc R . .
C37 C 0.7167(2) 0.5101(4) -0.01007(19) 0.0280(8) Uani 1 1 d . . .
C38 C 0.7157(2) 0.4074(4) 0.04200(19) 0.0291(8) Uani 1 1 d . . .
H38A H 0.7602 0.3877 0.0822 0.035 Uiso 1 1 calc R . .
C39 C 0.6513(2) 0.3340(5) 0.0363(2) 0.0326(9) Uani 1 1 d . . .
H39A H 0.6517 0.2642 0.0721 0.039 Uiso 1 1 calc R . .
C40 C 0.5862(2) 0.3626(5) -0.0220(2) 0.0341(9) Uani 1 1 d . . .
H40A H 0.5421 0.3097 -0.0270 0.041 Uiso 1 1 calc R . .
C41 C 0.5854(2) 0.4679(5) -0.0729(2) 0.0320(9) Uani 1 1 d . . .
H41A H 0.5403 0.4912 -0.1119 0.038 Uiso 1 1 calc R . .
C42 C 0.6501(2) 0.5398(4) -0.06739(18) 0.0279(8) Uani 1 1 d . . .
H42A H 0.6491 0.6105 -0.1032 0.034 Uiso 1 1 calc R . .
N1 N 0.58170(16) 0.8216(4) 0.01881(15) 0.0287(7) Uani 1 1 d . . .
N2 N 0.92904(17) 0.6827(4) 0.01149(16) 0.0302(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0259(5) 0.0341(5) 0.0235(4) -0.0018(4) 0.0109(4) 0.0018(4)
Cl1 0.0439(6) 0.0410(5) 0.0355(5) 0.0115(4) 0.0146(5) 0.0076(4)
Cl2 0.0429(6) 0.0453(6) 0.0273(5) -0.0072(4) 0.0112(4) 0.0027(4)
C1 0.028(2) 0.0255(19) 0.0272(19) -0.0025(15) 0.0116(17) -0.0024(15)
C2 0.027(2) 0.0256(19) 0.0242(18) -0.0046(14) 0.0129(17) 0.0003(14)
C3 0.026(2) 0.032(2) 0.0252(19) -0.0035(15) 0.0109(17) 0.0033(15)
C4 0.029(2) 0.0263(19) 0.0237(18) -0.0042(15) 0.0104(17) 0.0003(15)
C5 0.029(2) 0.0254(19) 0.0289(19) -0.0044(15) 0.0163(17) -0.0014(15)
C6 0.027(2) 0.040(2) 0.032(2) -0.0014(17) 0.0138(18) 0.0035(16)
C7 0.029(2) 0.042(2) 0.030(2) -0.0007(17) 0.0108(18) 0.0068(17)
C8 0.038(2) 0.029(2) 0.032(2) -0.0022(16) 0.0153(19) 0.0032(16)
C9 0.031(2) 0.0256(19) 0.0283(19) 0.0003(15) 0.0111(18) 0.0017(15)
C10 0.0250(19) 0.042(2) 0.0245(19) 0.0013(16) 0.0122(17) 0.0079(16)
C11 0.028(2) 0.045(2) 0.034(2) 0.0070(18) 0.0148(18) 0.0044(18)
C12 0.040(2) 0.060(3) 0.047(3) 0.017(2) 0.029(2) 0.009(2)
C13 0.043(3) 0.084(4) 0.033(2) 0.019(2) 0.021(2) 0.020(3)
C14 0.034(2) 0.081(3) 0.028(2) -0.003(2) 0.010(2) 0.011(2)
C15 0.031(2) 0.054(3) 0.031(2) -0.0034(19) 0.0158(19) 0.0022(18)
C16 0.028(2) 0.0266(19) 0.0298(19) 0.0048(16) 0.0136(17) 0.0010(15)
C17 0.029(2) 0.032(2) 0.030(2) 0.0006(16) 0.0119(17) 0.0036(16)
C18 0.029(2) 0.029(2) 0.043(2) 0.0031(17) 0.0119(19) 0.0014(16)
C19 0.039(2) 0.031(2) 0.053(3) 0.0146(19) 0.026(2) 0.0046(18)
C20 0.044(2) 0.035(2) 0.038(2) 0.0075(18) 0.026(2) 0.0046(19)
C21 0.038(2) 0.032(2) 0.030(2) 0.0007(16) 0.0153(18) 0.0073(17)
C22 0.0272(19) 0.0283(19) 0.0248(18) 0.0033(15) 0.0120(16) 0.0045(15)
C23 0.028(2) 0.0248(19) 0.0293(19) 0.0033(15) 0.0115(17) 0.0028(15)
C24 0.033(2) 0.030(2) 0.028(2) 0.0014(15) 0.0158(18) 0.0031(16)
C25 0.0284(19) 0.0260(18) 0.0241(18) 0.0025(15) 0.0118(16) 0.0086(15)
C26 0.0224(18) 0.0253(18) 0.0239(18) 0.0037(14) 0.0072(16) 0.0037(14)
C27 0.029(2) 0.043(2) 0.032(2) -0.0004(17) 0.0139(19) 0.0001(17)
C28 0.035(2) 0.045(2) 0.028(2) 0.0021(17) 0.0174(18) 0.0084(18)
C29 0.035(2) 0.034(2) 0.0231(19) 0.0024(15) 0.0101(18) 0.0104(16)
C30 0.031(2) 0.030(2) 0.0254(19) -0.0004(15) 0.0113(17) 0.0030(16)
C31 0.0239(19) 0.032(2) 0.0301(19) -0.0020(15) 0.0119(17) 0.0032(15)
C32 0.0253(19) 0.034(2) 0.032(2) -0.0005(16) 0.0110(17) -0.0006(16)
C33 0.033(2) 0.034(2) 0.0279(19) 0.0020(16) 0.0107(18) 0.0005(17)
C34 0.027(2) 0.041(2) 0.030(2) -0.0044(17) 0.0061(18) -0.0010(17)
C35 0.032(2) 0.034(2) 0.038(2) -0.0045(17) 0.0188(19) -0.0037(16)
C36 0.0262(19) 0.032(2) 0.0294(19) 0.0007(16) 0.0150(17) 0.0001(15)
C37 0.034(2) 0.0270(19) 0.0282(19) -0.0054(15) 0.0187(18) 0.0008(16)
C38 0.031(2) 0.031(2) 0.0254(18) 0.0014(15) 0.0111(17) 0.0043(16)
C39 0.038(2) 0.030(2) 0.036(2) 0.0023(16) 0.021(2) -0.0016(17)
C40 0.030(2) 0.037(2) 0.038(2) -0.0083(18) 0.0165(19) -0.0062(17)
C41 0.029(2) 0.034(2) 0.031(2) -0.0065(17) 0.0103(17) -0.0015(16)
C42 0.031(2) 0.0282(19) 0.0227(18) -0.0011(15) 0.0096(18) 0.0022(16)
N1 0.0253(17) 0.0366(17) 0.0260(16) -0.0006(13) 0.0127(15) 0.0034(13)
N2 0.0302(17) 0.0348(17) 0.0279(16) -0.0018(13) 0.0146(15) 0.0032(14)

_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 C1 1.779(4) . ?
S1 C22 1.787(3) . ?
Cl1 C8 1.749(4) . ?
Cl2 C29 1.743(4) . ?
C1 C5 1.390(5) . ?
C1 C2 1.442(5) . ?
C2 N1 1.315(5) . ?
C2 C10 1.496(5) . ?
C3 N1 1.368(5) . ?
C3 C4 1.420(5) . ?
C3 C6 1.421(5) . ?
C4 C9 1.423(5) . ?
C4 C5 1.432(5) . ?
C5 C16 1.483(5) . ?
C6 C7 1.361(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.404(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.351(6) . ?
C9 H9A 0.9500 . ?
C10 C15 1.390(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.388(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.392(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.383(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.399(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C26 1.387(5) . ?
C22 C23 1.424(5) . ?
C23 N2 1.325(5) . ?
C23 C31 1.492(5) . ?
C24 N2 1.363(5) . ?
C24 C25 1.419(5) . ?
C24 C27 1.429(5) . ?
C25 C30 1.416(5) . ?
C25 C26 1.440(5) . ?
C26 C37 1.482(5) . ?
C27 C28 1.366(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.399(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.374(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(5) . ?
C31 C36 1.392(5) . ?
C32 C33 1.389(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.373(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.393(5) . ?
C37 C38 1.397(5) . ?
C38 C39 1.383(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.379(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?

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
C1 S1 C22 100.94(16) . . ?
C5 C1 C2 118.8(3) . . ?
C5 C1 S1 122.8(3) . . ?
C2 C1 S1 118.3(3) . . ?
N1 C2 C1 122.9(3) . . ?
N1 C2 C10 116.0(3) . . ?
C1 C2 C10 120.9(3) . . ?
N1 C3 C4 122.2(3) . . ?
N1 C3 C6 118.0(3) . . ?
C4 C3 C6 119.7(3) . . ?
C3 C4 C9 117.9(3) . . ?
C3 C4 C5 118.5(3) . . ?
C9 C4 C5 123.7(3) . . ?
C1 C5 C4 117.9(3) . . ?
C1 C5 C16 122.3(3) . . ?
C4 C5 C16 119.8(3) . . ?
C7 C6 C3 121.1(4) . . ?
C7 C6 H6A 119.5 . . ?
C3 C6 H6A 119.5 . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 Cl1 119.0(3) . . ?
C7 C8 Cl1 117.9(3) . . ?
C8 C9 C4 119.9(3) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.0 . . ?
C15 C10 C11 119.8(3) . . ?
C15 C10 C2 119.3(4) . . ?
C11 C10 C2 120.6(3) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C10 120.5(4) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 C5 122.7(3) . . ?
C17 C16 C5 118.7(3) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C16 C21 C20 120.0(4) . . ?
C16 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C26 C22 C23 119.7(3) . . ?
C26 C22 S1 121.3(3) . . ?
C23 C22 S1 118.9(3) . . ?
N2 C23 C22 123.1(3) . . ?
N2 C23 C31 114.9(3) . . ?
C22 C23 C31 122.0(3) . . ?
N2 C24 C25 123.5(3) . . ?
N2 C24 C27 117.4(3) . . ?
C25 C24 C27 119.1(3) . . ?
C30 C25 C24 118.8(3) . . ?
C30 C25 C26 123.6(3) . . ?
C24 C25 C26 117.6(3) . . ?
C22 C26 C25 117.6(3) . . ?
C22 C26 C37 122.9(3) . . ?
C25 C26 C37 119.5(3) . . ?
C28 C27 C24 121.0(4) . . ?
C28 C27 H27A 119.5 . . ?
C24 C27 H27A 119.5 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C30 C29 C28 122.3(3) . . ?
C30 C29 Cl2 118.9(3) . . ?
C28 C29 Cl2 118.8(3) . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30A 120.2 . . ?
C25 C30 H30A 120.2 . . ?
C32 C31 C36 118.9(3) . . ?
C32 C31 C23 121.4(3) . . ?
C36 C31 C23 119.7(3) . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C42 C37 C38 117.8(3) . . ?
C42 C37 C26 122.5(3) . . ?
C38 C37 C26 119.7(3) . . ?
C39 C38 C37 121.4(4) . . ?
C39 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 121.0(4) . . ?
C41 C42 H42A 119.5 . . ?
C37 C42 H42A 119.5 . . ?
C2 N1 C3 118.8(3) . . ?
C23 N2 C24 117.8(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
C22 S1 C1 C5 -45.8(3) . . . . ?
C22 S1 C1 C2 131.2(3) . . . . ?
C5 C1 C2 N1 10.7(5) . . . . ?
S1 C1 C2 N1 -166.4(3) . . . . ?
C5 C1 C2 C10 -165.0(3) . . . . ?
S1 C1 C2 C10 17.9(5) . . . . ?
N1 C3 C4 C9 -173.3(3) . . . . ?
C6 C3 C4 C9 2.0(5) . . . . ?
N1 C3 C4 C5 6.9(5) . . . . ?
C6 C3 C4 C5 -177.7(3) . . . . ?
C2 C1 C5 C4 -7.9(5) . . . . ?
S1 C1 C5 C4 169.1(3) . . . . ?
C2 C1 C5 C16 170.1(3) . . . . ?
S1 C1 C5 C16 -13.0(5) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
C9 C4 C5 C1 -180.0(3) . . . . ?
C3 C4 C5 C16 -178.3(3) . . . . ?
C9 C4 C5 C16 2.0(5) . . . . ?
N1 C3 C6 C7 175.1(3) . . . . ?
C4 C3 C6 C7 -0.4(6) . . . . ?
C3 C6 C7 C8 -1.0(6) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C6 C7 C8 Cl1 -178.5(3) . . . . ?
C7 C8 C9 C4 1.0(6) . . . . ?
Cl1 C8 C9 C4 -179.8(3) . . . . ?
C3 C4 C9 C8 -2.3(5) . . . . ?
C5 C4 C9 C8 177.4(4) . . . . ?
N1 C2 C10 C15 -127.7(4) . . . . ?
C1 C2 C10 C15 48.3(5) . . . . ?
N1 C2 C10 C11 45.7(5) . . . . ?
C1 C2 C10 C11 -138.3(4) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C2 C10 C11 C12 -173.5(4) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C13 C14 C15 C10 2.0(6) . . . . ?
C11 C10 C15 C14 -1.3(6) . . . . ?
C2 C10 C15 C14 172.2(4) . . . . ?
C1 C5 C16 C21 125.5(4) . . . . ?
C4 C5 C16 C21 -56.5(5) . . . . ?
C1 C5 C16 C17 -58.0(5) . . . . ?
C4 C5 C16 C17 120.0(4) . . . . ?
C21 C16 C17 C18 1.3(6) . . . . ?
C5 C16 C17 C18 -175.3(3) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
C5 C16 C21 C20 176.3(3) . . . . ?
C19 C20 C21 C16 -1.2(6) . . . . ?
C1 S1 C22 C26 -46.6(3) . . . . ?
C1 S1 C22 C23 130.0(3) . . . . ?
C26 C22 C23 N2 8.9(5) . . . . ?
S1 C22 C23 N2 -167.8(3) . . . . ?
C26 C22 C23 C31 -169.8(3) . . . . ?
S1 C22 C23 C31 13.5(5) . . . . ?
N2 C24 C25 C30 -174.5(3) . . . . ?
C27 C24 C25 C30 2.9(5) . . . . ?
N2 C24 C25 C26 4.7(5) . . . . ?
C27 C24 C25 C26 -177.9(3) . . . . ?
C23 C22 C26 C25 -7.8(5) . . . . ?
S1 C22 C26 C25 168.8(3) . . . . ?
C23 C22 C26 C37 170.4(3) . . . . ?
S1 C22 C26 C37 -12.9(5) . . . . ?
C30 C25 C26 C22 -179.4(3) . . . . ?
C24 C25 C26 C22 1.5(5) . . . . ?
C30 C25 C26 C37 2.3(5) . . . . ?
C24 C25 C26 C37 -176.8(3) . . . . ?
N2 C24 C27 C28 176.6(4) . . . . ?
C25 C24 C27 C28 -1.0(6) . . . . ?
C24 C27 C28 C29 -1.3(6) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
C27 C28 C29 Cl2 -177.5(3) . . . . ?
C28 C29 C30 C25 0.4(6) . . . . ?
Cl2 C29 C30 C25 179.5(3) . . . . ?
C24 C25 C30 C29 -2.7(5) . . . . ?
C26 C25 C30 C29 178.2(3) . . . . ?
N2 C23 C31 C32 -131.8(4) . . . . ?
C22 C23 C31 C32 47.0(5) . . . . ?
N2 C23 C31 C36 45.4(5) . . . . ?
C22 C23 C31 C36 -135.8(4) . . . . ?
C36 C31 C32 C33 -0.9(5) . . . . ?
C23 C31 C32 C33 176.3(3) . . . . ?
C31 C32 C33 C34 2.1(6) . . . . ?
C32 C33 C34 C35 -1.1(6) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C31 2.4(6) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
C23 C31 C36 C35 -178.5(3) . . . . ?
C22 C26 C37 C42 123.1(4) . . . . ?
C25 C26 C37 C42 -58.7(5) . . . . ?
C22 C26 C37 C38 -59.1(5) . . . . ?
C25 C26 C37 C38 119.1(4) . . . . ?
C42 C37 C38 C39 1.7(5) . . . . ?
C26 C37 C38 C39 -176.2(3) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C39 C40 C41 -2.1(6) . . . . ?
C39 C40 C41 C42 2.8(6) . . . . ?
C40 C41 C42 C37 -1.2(6) . . . . ?
C38 C37 C42 C41 -1.0(5) . . . . ?
C26 C37 C42 C41 176.8(3) . . . . ?
C1 C2 N1 C3 -4.1(5) . . . . ?
C10 C2 N1 C3 171.8(3) . . . . ?
C4 C3 N1 C2 -4.7(5) . . . . ?
C6 C3 N1 C2 179.9(3) . . . . ?
C22 C23 N2 C24 -2.8(5) . . . . ?
C31 C23 N2 C24 176.0(3) . . . . ?
C25 C24 N2 C23 -4.1(5) . . . . ?
C27 C24 N2 C23 178.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.069

# Attachment 'dsscl3.cif'

#=========================================================================
data_dsscl3
_database_code_depnum_ccdc_archive 'CCDC 827882'
#TrackingRef 'dsscl3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H24 Cl4 N2 S2'
_chemical_formula_sum            'C42 H24 Cl4 N2 S2'
_chemical_formula_weight         762.55

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.422(5)
_cell_length_b                   13.304(6)
_cell_length_c                   13.766(6)
_cell_angle_alpha                76.543(5)
_cell_angle_beta                 83.590(5)
_cell_angle_gamma                70.965(4)
_cell_volume                     1753.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    963
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_T_max  0.9080
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19832
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.43
_reflns_number_total             7807
_reflns_number_gt                6796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
APEX-II(BRUKER-NONIUS, 2003)
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0395P)^2^+1.5117P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7807
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
S1 S 0.39773(5) 0.70229(4) 0.29093(3) 0.01989(10) Uani 1 1 d . . .
S2 S 0.39397(5) 0.85259(4) 0.20803(3) 0.02026(10) Uani 1 1 d . . .
Cl1 Cl 0.04720(6) 1.18419(4) 0.40781(4) 0.03656(13) Uani 1 1 d . . .
Cl2 Cl 1.01353(7) 0.32963(5) 0.62241(5) 0.04941(17) Uani 1 1 d . . .
Cl3 Cl 1.01303(6) 0.94964(5) -0.13944(4) 0.04166(15) Uani 1 1 d . . .
Cl4 Cl 0.05337(5) 0.56257(5) 0.08623(4) 0.03491(13) Uani 1 1 d . . .
C1 C 0.51283(18) 0.68169(14) 0.38492(13) 0.0189(3) Uani 1 1 d . . .
C2 C 0.49077(19) 0.75663(14) 0.44982(14) 0.0210(4) Uani 1 1 d . . .
C3 C 0.6776(2) 0.64520(15) 0.53963(14) 0.0251(4) Uani 1 1 d . . .
C4 C 0.7071(2) 0.56651(15) 0.47969(14) 0.0228(4) Uani 1 1 d . . .
C5 C 0.62334(19) 0.58915(14) 0.39723(13) 0.0201(4) Uani 1 1 d . . .
C6 C 0.7574(2) 0.62454(17) 0.62291(16) 0.0339(5) Uani 1 1 d . . .
H6A H 0.7395 0.6777 0.6625 0.041 Uiso 1 1 calc R . .
C7 C 0.8592(3) 0.52966(18) 0.64694(17) 0.0383(5) Uani 1 1 d . . .
H7A H 0.9123 0.5162 0.7031 0.046 Uiso 1 1 calc R . .
C8 C 0.8855(2) 0.45154(17) 0.58814(17) 0.0347(5) Uani 1 1 d . . .
C9 C 0.8139(2) 0.46828(16) 0.50567(15) 0.0279(4) Uani 1 1 d . . .
H9A H 0.8355 0.4147 0.4662 0.033 Uiso 1 1 calc R . .
C10 C 0.3772(2) 0.86079(15) 0.43722(13) 0.0220(4) Uani 1 1 d . . .
C11 C 0.4087(2) 0.95617(15) 0.43045(14) 0.0242(4) Uani 1 1 d . . .
H11A H 0.5008 0.9527 0.4326 0.029 Uiso 1 1 calc R . .
C12 C 0.3084(2) 1.05596(16) 0.42065(15) 0.0269(4) Uani 1 1 d . . .
H12A H 0.3309 1.1205 0.4167 0.032 Uiso 1 1 calc R . .
C13 C 0.1753(2) 1.05976(16) 0.41677(15) 0.0274(4) Uani 1 1 d . . .
C14 C 0.1407(2) 0.96634(17) 0.42204(16) 0.0305(4) Uani 1 1 d . . .
H14A H 0.0487 0.9705 0.4180 0.037 Uiso 1 1 calc R . .
C15 C 0.2419(2) 0.86698(17) 0.43319(16) 0.0285(4) Uani 1 1 d . . .
H15A H 0.2188 0.8025 0.4381 0.034 Uiso 1 1 calc R . .
C16 C 0.65736(19) 0.51169(14) 0.32818(13) 0.0205(4) Uani 1 1 d . . .
C17 C 0.6003(3) 0.42922(18) 0.34449(17) 0.0377(5) Uani 1 1 d . . .
H17A H 0.5369 0.4229 0.3990 0.045 Uiso 1 1 calc R . .
C18 C 0.6338(3) 0.35514(18) 0.28253(18) 0.0430(6) Uani 1 1 d . . .
H18A H 0.5939 0.2983 0.2953 0.052 Uiso 1 1 calc R . .
C19 C 0.7239(2) 0.36330(17) 0.20330(16) 0.0324(5) Uani 1 1 d . . .
H19A H 0.7468 0.3126 0.1607 0.039 Uiso 1 1 calc R . .
C20 C 0.7810(2) 0.4460(2) 0.18605(19) 0.0426(6) Uani 1 1 d . . .
H20A H 0.8433 0.4526 0.1309 0.051 Uiso 1 1 calc R . .
C21 C 0.7485(2) 0.5197(2) 0.24824(17) 0.0375(5) Uani 1 1 d . . .
H21A H 0.7892 0.5760 0.2358 0.045 Uiso 1 1 calc R . .
C22 C 0.51983(17) 0.81862(14) 0.11271(13) 0.0182(3) Uani 1 1 d . . .
C23 C 0.51349(18) 0.74766(14) 0.05001(13) 0.0190(3) Uani 1 1 d . . .
C24 C 0.70885(18) 0.76678(15) -0.03750(13) 0.0211(4) Uani 1 1 d . . .
C25 C 0.71857(18) 0.84227(14) 0.01662(13) 0.0197(4) Uani 1 1 d . . .
C26 C 0.62484(18) 0.86279(14) 0.09872(13) 0.0185(3) Uani 1 1 d . . .
C27 C 0.8022(2) 0.74463(17) -0.11862(15) 0.0284(4) Uani 1 1 d . . .
H27A H 0.7999 0.6913 -0.1532 0.034 Uiso 1 1 calc R . .
C28 C 0.8952(2) 0.79872(18) -0.14774(15) 0.0317(5) Uani 1 1 d . . .
H28A H 0.9571 0.7835 -0.2025 0.038 Uiso 1 1 calc R . .
C29 C 0.8991(2) 0.87725(17) -0.09629(15) 0.0293(4) Uani 1 1 d . . .
C30 C 0.81615(19) 0.89792(15) -0.01477(14) 0.0242(4) Uani 1 1 d . . .
H30A H 0.8235 0.9490 0.0207 0.029 Uiso 1 1 calc R . .
C31 C 0.39903(19) 0.70167(15) 0.06058(13) 0.0204(4) Uani 1 1 d . . .
C32 C 0.42470(19) 0.59024(15) 0.07500(14) 0.0230(4) Uani 1 1 d . . .
H32A H 0.5158 0.5435 0.0791 0.028 Uiso 1 1 calc R . .
C33 C 0.3195(2) 0.54603(16) 0.08356(15) 0.0263(4) Uani 1 1 d . . .
H33A H 0.3377 0.4697 0.0928 0.032 Uiso 1 1 calc R . .
C34 C 0.1882(2) 0.61504(17) 0.07843(14) 0.0255(4) Uani 1 1 d . . .
C35 C 0.1590(2) 0.72634(17) 0.06469(16) 0.0295(4) Uani 1 1 d . . .
H35A H 0.0676 0.7726 0.0617 0.035 Uiso 1 1 calc R . .
C36 C 0.2652(2) 0.76922(16) 0.05530(15) 0.0265(4) Uani 1 1 d . . .
H36A H 0.2465 0.8457 0.0451 0.032 Uiso 1 1 calc R . .
C37 C 0.64415(18) 0.92876(15) 0.16661(13) 0.0198(4) Uani 1 1 d . . .
C38 C 0.5658(2) 1.03517(16) 0.16174(16) 0.0314(5) Uani 1 1 d . . .
H38A H 0.4965 1.0679 0.1145 0.038 Uiso 1 1 calc R . .
C39 C 0.5867(3) 1.09539(17) 0.22480(18) 0.0365(5) Uani 1 1 d . . .
H39A H 0.5326 1.1692 0.2199 0.044 Uiso 1 1 calc R . .
C40 C 0.6858(2) 1.04848(17) 0.29456(15) 0.0304(4) Uani 1 1 d . . .
H40A H 0.6996 1.0893 0.3384 0.037 Uiso 1 1 calc R . .
C41 C 0.7642(2) 0.94227(19) 0.30003(17) 0.0363(5) Uani 1 1 d . . .
H41A H 0.8323 0.9093 0.3482 0.044 Uiso 1 1 calc R . .
C42 C 0.7447(2) 0.88273(17) 0.23589(17) 0.0344(5) Uani 1 1 d . . .
H42A H 0.8009 0.8097 0.2395 0.041 Uiso 1 1 calc R . .
N1 N 0.57240(17) 0.74004(13) 0.52218(12) 0.0243(3) Uani 1 1 d . . .
N2 N 0.60842(16) 0.71883(12) -0.01867(11) 0.0211(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0229(2) 0.0192(2) 0.0214(2) -0.00687(17) 0.00046(17) -0.01032(17)
S2 0.0213(2) 0.0170(2) 0.0226(2) -0.00615(17) 0.00105(17) -0.00521(17)
Cl1 0.0381(3) 0.0284(3) 0.0383(3) -0.0135(2) 0.0047(2) -0.0012(2)
Cl2 0.0591(4) 0.0328(3) 0.0469(4) -0.0029(3) -0.0265(3) 0.0024(3)
Cl3 0.0333(3) 0.0544(4) 0.0389(3) 0.0020(3) 0.0038(2) -0.0257(3)
Cl4 0.0341(3) 0.0485(3) 0.0331(3) -0.0085(2) -0.0022(2) -0.0272(2)
C1 0.0249(9) 0.0196(8) 0.0156(8) -0.0044(7) 0.0021(7) -0.0118(7)
C2 0.0283(10) 0.0184(8) 0.0195(8) -0.0048(7) 0.0043(7) -0.0126(7)
C3 0.0365(11) 0.0230(9) 0.0194(9) -0.0037(7) -0.0018(8) -0.0144(8)
C4 0.0300(10) 0.0202(9) 0.0200(9) -0.0036(7) -0.0008(7) -0.0108(8)
C5 0.0259(9) 0.0187(8) 0.0181(8) -0.0031(7) 0.0019(7) -0.0115(7)
C6 0.0518(14) 0.0284(11) 0.0257(10) -0.0070(8) -0.0096(9) -0.0147(10)
C7 0.0534(14) 0.0342(12) 0.0283(11) -0.0015(9) -0.0163(10) -0.0138(11)
C8 0.0430(13) 0.0244(10) 0.0326(11) 0.0000(9) -0.0120(9) -0.0057(9)
C9 0.0348(11) 0.0234(9) 0.0257(10) -0.0044(8) -0.0031(8) -0.0094(8)
C10 0.0296(10) 0.0207(9) 0.0188(9) -0.0091(7) 0.0043(7) -0.0104(8)
C11 0.0305(10) 0.0235(9) 0.0221(9) -0.0074(7) 0.0000(7) -0.0116(8)
C12 0.0373(11) 0.0208(9) 0.0256(10) -0.0083(8) 0.0004(8) -0.0113(8)
C13 0.0324(11) 0.0235(9) 0.0254(10) -0.0119(8) 0.0047(8) -0.0046(8)
C14 0.0272(10) 0.0343(11) 0.0348(11) -0.0186(9) 0.0082(8) -0.0111(9)
C15 0.0323(11) 0.0270(10) 0.0333(11) -0.0166(9) 0.0096(8) -0.0150(8)
C16 0.0237(9) 0.0185(8) 0.0193(9) -0.0060(7) -0.0011(7) -0.0051(7)
C17 0.0607(15) 0.0288(11) 0.0313(11) -0.0144(9) 0.0193(10) -0.0256(11)
C18 0.0711(17) 0.0281(11) 0.0397(13) -0.0168(10) 0.0136(12) -0.0270(12)
C19 0.0345(11) 0.0305(11) 0.0324(11) -0.0187(9) -0.0025(9) -0.0013(9)
C20 0.0359(12) 0.0644(16) 0.0423(13) -0.0338(12) 0.0174(10) -0.0258(12)
C21 0.0397(12) 0.0530(14) 0.0373(12) -0.0257(11) 0.0157(10) -0.0321(11)
C22 0.0190(8) 0.0161(8) 0.0186(8) -0.0035(7) -0.0018(6) -0.0040(7)
C23 0.0206(9) 0.0157(8) 0.0204(8) -0.0020(7) -0.0040(7) -0.0053(7)
C24 0.0208(9) 0.0208(9) 0.0198(9) -0.0033(7) -0.0020(7) -0.0039(7)
C25 0.0174(8) 0.0184(8) 0.0211(9) -0.0013(7) -0.0049(7) -0.0031(7)
C26 0.0203(8) 0.0147(8) 0.0194(8) -0.0020(7) -0.0057(7) -0.0034(7)
C27 0.0289(10) 0.0309(10) 0.0236(10) -0.0078(8) 0.0018(8) -0.0062(8)
C28 0.0266(10) 0.0405(12) 0.0239(10) -0.0053(9) 0.0046(8) -0.0077(9)
C29 0.0217(10) 0.0345(11) 0.0290(10) 0.0025(8) -0.0016(8) -0.0113(8)
C30 0.0214(9) 0.0238(9) 0.0267(10) -0.0010(8) -0.0041(7) -0.0079(7)
C31 0.0238(9) 0.0218(9) 0.0190(8) -0.0062(7) -0.0026(7) -0.0098(7)
C32 0.0231(9) 0.0228(9) 0.0256(9) -0.0103(7) 0.0007(7) -0.0072(7)
C33 0.0332(11) 0.0239(9) 0.0265(10) -0.0087(8) 0.0003(8) -0.0134(8)
C34 0.0270(10) 0.0359(11) 0.0209(9) -0.0072(8) -0.0015(7) -0.0185(8)
C35 0.0242(10) 0.0307(11) 0.0346(11) -0.0068(9) -0.0088(8) -0.0074(8)
C36 0.0263(10) 0.0208(9) 0.0327(11) -0.0051(8) -0.0092(8) -0.0055(8)
C37 0.0198(9) 0.0210(9) 0.0211(9) -0.0044(7) -0.0014(7) -0.0093(7)
C38 0.0398(12) 0.0184(9) 0.0359(11) -0.0039(8) -0.0148(9) -0.0056(8)
C39 0.0487(14) 0.0205(10) 0.0425(13) -0.0094(9) -0.0103(10) -0.0092(9)
C40 0.0406(12) 0.0337(11) 0.0282(10) -0.0123(9) 0.0019(9) -0.0236(9)
C41 0.0389(12) 0.0374(12) 0.0355(12) -0.0105(10) -0.0177(10) -0.0082(10)
C42 0.0343(11) 0.0262(10) 0.0414(12) -0.0128(9) -0.0178(9) 0.0014(9)
N1 0.0356(9) 0.0207(8) 0.0207(8) -0.0058(6) 0.0003(7) -0.0138(7)
N2 0.0230(8) 0.0192(7) 0.0206(8) -0.0048(6) -0.0021(6) -0.0051(6)

_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 C1 1.7763(19) . ?
S1 S2 2.0491(10) . ?
S2 C22 1.7753(19) . ?
Cl1 C13 1.743(2) . ?
Cl2 C8 1.734(2) . ?
Cl3 C29 1.736(2) . ?
Cl4 C34 1.745(2) . ?
C1 C5 1.376(3) . ?
C1 C2 1.437(2) . ?
C2 N1 1.315(2) . ?
C2 C10 1.488(3) . ?
C3 N1 1.367(3) . ?
C3 C6 1.414(3) . ?
C3 C4 1.417(3) . ?
C4 C9 1.413(3) . ?
C4 C5 1.426(3) . ?
C5 C16 1.495(2) . ?
C6 C7 1.356(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.402(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.363(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C15 1.393(3) . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(3) . ?
C14 C15 1.384(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(3) . ?
C16 C21 1.380(3) . ?
C17 C18 1.386(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.366(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C26 1.378(3) . ?
C22 C23 1.440(2) . ?
C23 N2 1.316(2) . ?
C23 C31 1.488(3) . ?
C24 N2 1.367(2) . ?
C24 C27 1.416(3) . ?
C24 C25 1.416(3) . ?
C25 C30 1.419(3) . ?
C25 C26 1.425(3) . ?
C26 C37 1.491(2) . ?
C27 C28 1.361(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.405(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.362(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C36 1.391(3) . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.375(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(3) . ?
C35 C36 1.383(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.374(3) . ?
C37 C42 1.384(3) . ?
C38 C39 1.386(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?

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
C1 S1 S2 102.21(6) . . ?
C22 S2 S1 101.93(6) . . ?
C5 C1 C2 119.73(17) . . ?
C5 C1 S1 118.38(14) . . ?
C2 C1 S1 121.86(14) . . ?
N1 C2 C1 122.38(17) . . ?
N1 C2 C10 115.22(16) . . ?
C1 C2 C10 122.35(17) . . ?
N1 C3 C6 117.91(18) . . ?
N1 C3 C4 122.85(17) . . ?
C6 C3 C4 119.22(19) . . ?
C9 C4 C3 119.25(18) . . ?
C9 C4 C5 122.94(17) . . ?
C3 C4 C5 117.78(17) . . ?
C1 C5 C4 118.32(16) . . ?
C1 C5 C16 122.44(16) . . ?
C4 C5 C16 119.24(16) . . ?
C7 C6 C3 120.7(2) . . ?
C7 C6 H6A 119.6 . . ?
C3 C6 H6A 119.6 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 Cl2 119.29(17) . . ?
C7 C8 Cl2 118.43(17) . . ?
C8 C9 C4 119.06(19) . . ?
C8 C9 H9A 120.5 . . ?
C4 C9 H9A 120.5 . . ?
C11 C10 C15 118.80(18) . . ?
C11 C10 C2 117.91(18) . . ?
C15 C10 C2 123.29(17) . . ?
C12 C11 C10 121.31(19) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C13 C12 C11 118.67(18) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C12 C13 C14 121.43(19) . . ?
C12 C13 Cl1 119.33(16) . . ?
C14 C13 Cl1 119.22(17) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C10 120.51(18) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
C17 C16 C21 118.56(18) . . ?
C17 C16 C5 120.43(17) . . ?
C21 C16 C5 121.00(17) . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.03(19) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C16 C21 C20 120.3(2) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C26 C22 C23 119.93(16) . . ?
C26 C22 S2 118.43(14) . . ?
C23 C22 S2 121.64(13) . . ?
N2 C23 C22 122.30(16) . . ?
N2 C23 C31 116.30(16) . . ?
C22 C23 C31 121.39(16) . . ?
N2 C24 C27 118.23(17) . . ?
N2 C24 C25 122.92(16) . . ?
C27 C24 C25 118.74(18) . . ?
C24 C25 C30 119.50(17) . . ?
C24 C25 C26 118.07(16) . . ?
C30 C25 C26 122.38(17) . . ?
C22 C26 C25 117.76(16) . . ?
C22 C26 C37 122.57(16) . . ?
C25 C26 C37 119.66(16) . . ?
C28 C27 C24 120.93(19) . . ?
C28 C27 H27A 119.5 . . ?
C24 C27 H27A 119.5 . . ?
C27 C28 C29 119.54(19) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C30 C29 C28 121.92(19) . . ?
C30 C29 Cl3 119.77(17) . . ?
C28 C29 Cl3 118.30(16) . . ?
C29 C30 C25 119.22(18) . . ?
C29 C30 H30A 120.4 . . ?
C25 C30 H30A 120.4 . . ?
C32 C31 C36 118.93(17) . . ?
C32 C31 C23 120.24(17) . . ?
C36 C31 C23 120.83(17) . . ?
C33 C32 C31 121.05(18) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 118.57(18) . . ?
C34 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C33 C34 C35 121.87(18) . . ?
C33 C34 Cl4 119.84(16) . . ?
C35 C34 Cl4 118.27(16) . . ?
C34 C35 C36 118.84(19) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
C35 C36 C31 120.73(18) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C38 C37 C42 118.59(18) . . ?
C38 C37 C26 121.89(17) . . ?
C42 C37 C26 119.52(17) . . ?
C37 C38 C39 120.90(19) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C39 119.31(19) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C42 120.5(2) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C37 C42 C41 120.56(19) . . ?
C37 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C2 N1 C3 118.66(16) . . ?
C23 N2 C24 118.37(16) . . ?

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
C1 S1 S2 C22 93.71(9) . . . . ?
S2 S1 C1 C5 -125.04(14) . . . . ?
S2 S1 C1 C2 57.16(15) . . . . ?
C5 C1 C2 N1 -0.5(3) . . . . ?
S1 C1 C2 N1 177.27(14) . . . . ?
C5 C1 C2 C10 176.87(16) . . . . ?
S1 C1 C2 C10 -5.4(2) . . . . ?
N1 C3 C4 C9 -177.06(18) . . . . ?
C6 C3 C4 C9 1.2(3) . . . . ?
N1 C3 C4 C5 0.7(3) . . . . ?
C6 C3 C4 C5 179.02(18) . . . . ?
C2 C1 C5 C4 4.8(3) . . . . ?
S1 C1 C5 C4 -173.06(13) . . . . ?
C2 C1 C5 C16 -175.82(16) . . . . ?
S1 C1 C5 C16 6.3(2) . . . . ?
C9 C4 C5 C1 172.86(18) . . . . ?
C3 C4 C5 C1 -4.8(3) . . . . ?
C9 C4 C5 C16 -6.5(3) . . . . ?
C3 C4 C5 C16 175.75(17) . . . . ?
N1 C3 C6 C7 176.9(2) . . . . ?
C4 C3 C6 C7 -1.5(3) . . . . ?
C3 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 Cl2 -178.44(19) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
Cl2 C8 C9 C4 178.22(16) . . . . ?
C3 C4 C9 C8 0.3(3) . . . . ?
C5 C4 C9 C8 -177.4(2) . . . . ?
N1 C2 C10 C11 50.7(2) . . . . ?
C1 C2 C10 C11 -126.83(19) . . . . ?
N1 C2 C10 C15 -128.5(2) . . . . ?
C1 C2 C10 C15 54.0(3) . . . . ?
C15 C10 C11 C12 0.5(3) . . . . ?
C2 C10 C11 C12 -178.71(17) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C12 C13 Cl1 178.30(15) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
Cl1 C13 C14 C15 -177.43(16) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C11 C10 C15 C14 0.4(3) . . . . ?
C2 C10 C15 C14 179.55(18) . . . . ?
C1 C5 C16 C17 -86.9(2) . . . . ?
C4 C5 C16 C17 92.4(2) . . . . ?
C1 C5 C16 C21 94.5(2) . . . . ?
C4 C5 C16 C21 -86.2(2) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C5 C16 C17 C18 -178.3(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C17 C16 C21 C20 0.1(4) . . . . ?
C5 C16 C21 C20 178.8(2) . . . . ?
C19 C20 C21 C16 -0.5(4) . . . . ?
S1 S2 C22 C26 -125.06(13) . . . . ?
S1 S2 C22 C23 55.57(15) . . . . ?
C26 C22 C23 N2 3.0(3) . . . . ?
S2 C22 C23 N2 -177.65(13) . . . . ?
C26 C22 C23 C31 -177.80(16) . . . . ?
S2 C22 C23 C31 1.6(2) . . . . ?
N2 C24 C25 C30 -172.77(16) . . . . ?
C27 C24 C25 C30 3.3(3) . . . . ?
N2 C24 C25 C26 4.6(3) . . . . ?
C27 C24 C25 C26 -179.32(16) . . . . ?
C23 C22 C26 C25 4.6(2) . . . . ?
S2 C22 C26 C25 -174.78(12) . . . . ?
C23 C22 C26 C37 -174.44(16) . . . . ?
S2 C22 C26 C37 6.2(2) . . . . ?
C24 C25 C26 C22 -8.0(2) . . . . ?
C30 C25 C26 C22 169.20(16) . . . . ?
C24 C25 C26 C37 171.03(16) . . . . ?
C30 C25 C26 C37 -11.7(3) . . . . ?
N2 C24 C27 C28 172.91(18) . . . . ?
C25 C24 C27 C28 -3.4(3) . . . . ?
C24 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 3.0(3) . . . . ?
C27 C28 C29 Cl3 -176.71(16) . . . . ?
C28 C29 C30 C25 -3.0(3) . . . . ?
Cl3 C29 C30 C25 176.72(14) . . . . ?
C24 C25 C30 C29 -0.2(3) . . . . ?
C26 C25 C30 C29 -177.46(17) . . . . ?
N2 C23 C31 C32 53.4(2) . . . . ?
C22 C23 C31 C32 -125.86(19) . . . . ?
N2 C23 C31 C36 -126.01(19) . . . . ?
C22 C23 C31 C36 54.7(2) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
C23 C31 C32 C33 -179.06(17) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C32 C33 C34 Cl4 178.63(15) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
Cl4 C34 C35 C36 -178.03(16) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C23 C31 C36 C35 179.70(18) . . . . ?
C22 C26 C37 C38 -77.2(2) . . . . ?
C25 C26 C37 C38 103.8(2) . . . . ?
C22 C26 C37 C42 103.7(2) . . . . ?
C25 C26 C37 C42 -75.3(2) . . . . ?
C42 C37 C38 C39 -0.1(3) . . . . ?
C26 C37 C38 C39 -179.2(2) . . . . ?
C37 C38 C39 C40 -0.9(4) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C38 C37 C42 C41 1.1(3) . . . . ?
C26 C37 C42 C41 -179.7(2) . . . . ?
C40 C41 C42 C37 -1.3(4) . . . . ?
C1 C2 N1 C3 -3.7(3) . . . . ?
C10 C2 N1 C3 178.76(16) . . . . ?
C6 C3 N1 C2 -174.74(18) . . . . ?
C4 C3 N1 C2 3.6(3) . . . . ?
C22 C23 N2 C24 -6.7(3) . . . . ?
C31 C23 N2 C24 174.03(15) . . . . ?
C27 C24 N2 C23 -173.23(17) . . . . ?
C25 C24 N2 C23 2.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.056