# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H20 N4 S4'
_chemical_formula_sum            'C36 H20 N4 S4'
_chemical_formula_weight         636.80

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   13.21460(10)
_cell_length_b                   8.72490(10)
_cell_length_c                   26.3340(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.44
_cell_angle_gamma                90.00
_cell_volume                     3003.30(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9332
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Si (111) double crystal monochromator'
_diffrn_measurement_device_type  'CCD Q315'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18205
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4257
_reflns_number_gt                4087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       HKL2000
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_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 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^)+(0.0729P)^2^+30.1207P] 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         4257
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.30249(11) 0.04879(17) 0.30735(5) 0.0200(4) Uani 1 1 d . . .
S2 S 0.62534(11) 0.10612(17) 0.18060(5) 0.0189(4) Uani 1 1 d . . .
S3 S 0.71939(11) 0.44345(17) 0.34144(5) 0.0212(4) Uani 1 1 d . . .
S4 S 0.42104(11) 0.34329(17) 0.15796(5) 0.0197(4) Uani 1 1 d . . .
N1 N 0.5675(4) 0.3927(5) 0.38961(18) 0.0212(11) Uani 1 1 d . . .
N34 N 0.2942(4) 0.3070(5) 0.22251(17) 0.0196(11) Uani 1 1 d . . .
N35 N 0.4435(4) 0.1184(5) 0.38128(17) 0.0190(11) Uani 1 1 d . . .
N36 N 0.7412(4) 0.1861(5) 0.26349(17) 0.0184(10) Uani 1 1 d . . .
C1 C 0.4651(4) 0.2571(6) 0.2158(2) 0.0170(12) Uani 1 1 d . . .
C2 C 0.6433(4) 0.2329(6) 0.2680(2) 0.0173(12) Uani 1 1 d . . .
C3 C 0.3880(4) 0.2495(6) 0.2449(2) 0.0161(12) Uani 1 1 d . . .
C4 C 0.3950(4) 0.1777(6) 0.2958(2) 0.0168(12) Uani 1 1 d . . .
C5 C 0.6273(4) 0.3147(7) 0.3149(2) 0.0172(12) Uani 1 1 d . . .
C6 C 0.4634(4) 0.2001(6) 0.3392(2) 0.0181(12) Uani 1 1 d . . .
C7 C 0.7428(4) 0.1160(7) 0.2193(2) 0.0202(13) Uani 1 1 d . . .
C8 C 0.3016(4) 0.3623(6) 0.1766(2) 0.0195(13) Uani 1 1 d . . .
C9 C 0.3629(4) 0.0316(7) 0.3703(2) 0.0201(13) Uani 1 1 d . . .
C10 C 0.5527(4) 0.3038(6) 0.3456(2) 0.0189(12) Uani 1 1 d . . .
C11 C 0.3258(5) -0.0787(7) 0.4054(2) 0.0234(14) Uani 1 1 d . . .
C12 C 0.2161(5) 0.4340(7) 0.1432(2) 0.0251(14) Uani 1 1 d . . .
C13 C 0.5703(4) 0.2023(6) 0.2267(2) 0.0174(12) Uani 1 1 d . . .
C14 C 0.2321(5) -0.1510(8) 0.3925(3) 0.0308(15) Uani 1 1 d . . .
H14 H 0.1902 -0.1265 0.3611 0.037 Uiso 1 1 calc R . .
C15 C 0.6211(5) 0.6214(8) 0.4683(2) 0.0341(16) Uani 1 1 d . . .
H15 H 0.5520 0.5879 0.4624 0.041 Uiso 1 1 calc R . .
C16 C 0.1183(5) 0.4193(8) 0.1559(3) 0.0351(16) Uani 1 1 d . . .
H16 H 0.1073 0.3642 0.1858 0.042 Uiso 1 1 calc R . .
C17 C 0.8247(5) -0.0670(8) 0.1656(3) 0.0340(16) Uani 1 1 d . . .
H17 H 0.7587 -0.0986 0.1498 0.041 Uiso 1 1 calc R . .
C18 C 1.0174(5) 0.0241(9) 0.2109(3) 0.0398(17) Uani 1 1 d . . .
H18 H 1.0836 0.0564 0.2262 0.048 Uiso 1 1 calc R . .
C19 C 0.6547(6) 0.7153(9) 0.5098(3) 0.045(2) Uani 1 1 d . . .
H19 H 0.6089 0.7465 0.5325 0.055 Uiso 1 1 calc R . .
C20 C 0.2322(6) 0.5192(9) 0.1004(2) 0.0418(19) Uani 1 1 d . . .
H20 H 0.2995 0.5331 0.0926 0.050 Uiso 1 1 calc R . .
C21 C 0.3875(5) -0.1149(9) 0.4513(3) 0.0368(17) Uani 1 1 d . . .
H21 H 0.4519 -0.0661 0.4605 0.044 Uiso 1 1 calc R . .
C22 C 0.7898(6) 0.6240(8) 0.4437(3) 0.0357(16) Uani 1 1 d . . .
H22 H 0.8362 0.5926 0.4214 0.043 Uiso 1 1 calc R . .
C23 C 0.9310(5) 0.0911(8) 0.2260(3) 0.0316(15) Uani 1 1 d . . .
H23 H 0.9383 0.1673 0.2520 0.038 Uiso 1 1 calc R . .
C24 C 1.0073(5) -0.0890(9) 0.1739(3) 0.0379(17) Uani 1 1 d . . .
H24 H 1.0665 -0.1355 0.1640 0.045 Uiso 1 1 calc R . .
C25 C 0.9114(5) -0.1344(9) 0.1513(3) 0.0407(18) Uani 1 1 d . . .
H25 H 0.9046 -0.2122 0.1258 0.049 Uiso 1 1 calc R . .
C26 C 0.1988(6) -0.2595(9) 0.4254(3) 0.0429(19) Uani 1 1 d . . .
H26 H 0.1343 -0.3082 0.4164 0.052 Uiso 1 1 calc R . .
C27 C 0.3539(6) -0.2230(10) 0.4836(3) 0.050(2) Uani 1 1 d . . .
H27 H 0.3957 -0.2480 0.5150 0.061 Uiso 1 1 calc R . .
C28 C 0.2598(6) -0.2954(10) 0.4706(3) 0.055(2) Uani 1 1 d . . .
H28 H 0.2377 -0.3696 0.4930 0.066 Uiso 1 1 calc R . .
C29 C 0.1491(7) 0.5838(11) 0.0692(3) 0.059(3) Uani 1 1 d . . .
H29 H 0.1593 0.6398 0.0394 0.071 Uiso 1 1 calc R . .
C30 C 0.7561(6) 0.7631(10) 0.5179(3) 0.052(2) Uani 1 1 d . . .
H30 H 0.7794 0.8276 0.5463 0.062 Uiso 1 1 calc R . .
C31 C 0.0366(6) 0.4867(11) 0.1243(3) 0.055(2) Uani 1 1 d . . .
H31 H -0.0308 0.4771 0.1325 0.066 Uiso 1 1 calc R . .
C32 C 0.8228(6) 0.7186(9) 0.4855(3) 0.047(2) Uani 1 1 d . . .
H32 H 0.8919 0.7523 0.4916 0.056 Uiso 1 1 calc R . .
C33 C 0.0526(7) 0.5665(11) 0.0816(3) 0.055(2) Uani 1 1 d . . .
H33 H -0.0040 0.6107 0.0601 0.067 Uiso 1 1 calc R . .
C37 C 0.8344(4) 0.0467(7) 0.2031(2) 0.0222(13) Uani 1 1 d . . .
C40 C 0.6888(5) 0.5761(7) 0.4350(2) 0.0269(14) Uani 1 1 d . . .
C41 C 0.6519(5) 0.4704(7) 0.3921(2) 0.0230(13) 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 0.0243(8) 0.0199(8) 0.0166(8) 0.0001(6) 0.0053(6) -0.0023(6)
S2 0.0217(8) 0.0215(8) 0.0138(7) -0.0020(6) 0.0031(6) -0.0026(6)
S3 0.0252(8) 0.0205(8) 0.0164(8) -0.0017(6) -0.0017(6) -0.0028(6)
S4 0.0233(8) 0.0207(8) 0.0145(7) 0.0019(6) 0.0004(6) -0.0020(6)
N1 0.032(3) 0.013(2) 0.015(2) 0.001(2) -0.007(2) 0.004(2)
N34 0.030(3) 0.016(2) 0.012(2) -0.001(2) 0.000(2) 0.002(2)
N35 0.026(3) 0.017(3) 0.015(2) -0.001(2) 0.008(2) 0.000(2)
N36 0.025(3) 0.012(2) 0.018(2) 0.001(2) 0.0022(19) 0.000(2)
C1 0.021(3) 0.016(3) 0.013(3) 0.000(2) -0.001(2) -0.003(2)
C2 0.019(3) 0.015(3) 0.017(3) 0.003(2) 0.000(2) -0.003(2)
C3 0.019(3) 0.013(3) 0.015(3) -0.001(2) 0.000(2) -0.001(2)
C4 0.020(3) 0.015(3) 0.016(3) 0.000(2) 0.006(2) -0.001(2)
C5 0.020(3) 0.019(3) 0.012(3) 0.002(2) -0.002(2) -0.002(2)
C6 0.024(3) 0.017(3) 0.014(3) -0.002(2) 0.006(2) 0.004(2)
C7 0.023(3) 0.018(3) 0.020(3) 0.002(2) 0.003(2) 0.000(2)
C8 0.021(3) 0.015(3) 0.022(3) -0.004(2) 0.001(2) -0.002(2)
C9 0.027(3) 0.023(3) 0.011(3) 0.002(2) 0.007(2) 0.008(3)
C10 0.026(3) 0.015(3) 0.014(3) 0.001(2) -0.004(2) 0.005(2)
C11 0.038(4) 0.017(3) 0.019(3) 0.002(2) 0.016(3) 0.005(3)
C12 0.030(3) 0.024(3) 0.018(3) -0.006(3) -0.006(3) 0.007(3)
C13 0.024(3) 0.015(3) 0.014(3) 0.001(2) 0.004(2) -0.003(2)
C14 0.034(4) 0.030(4) 0.032(4) 0.004(3) 0.017(3) 0.005(3)
C15 0.039(4) 0.033(4) 0.026(4) -0.006(3) -0.008(3) 0.012(3)
C16 0.031(4) 0.040(4) 0.030(4) 0.000(3) -0.007(3) 0.006(3)
C17 0.031(4) 0.036(4) 0.035(4) -0.010(3) 0.007(3) 0.002(3)
C18 0.024(3) 0.052(5) 0.043(4) -0.002(4) 0.003(3) 0.001(3)
C19 0.062(5) 0.043(5) 0.028(4) -0.013(3) -0.005(3) 0.020(4)
C20 0.056(5) 0.049(5) 0.021(3) 0.010(3) 0.008(3) 0.027(4)
C21 0.038(4) 0.040(4) 0.035(4) 0.017(3) 0.014(3) 0.012(3)
C22 0.048(4) 0.029(4) 0.027(4) -0.002(3) -0.003(3) -0.006(3)
C23 0.026(3) 0.039(4) 0.030(4) -0.004(3) 0.002(3) 0.001(3)
C24 0.031(4) 0.043(4) 0.042(4) 0.001(4) 0.012(3) 0.008(3)
C25 0.037(4) 0.045(4) 0.042(4) -0.009(4) 0.013(3) 0.007(3)
C26 0.041(4) 0.036(4) 0.057(5) 0.009(4) 0.025(4) 0.001(3)
C27 0.049(5) 0.062(5) 0.043(4) 0.036(4) 0.015(4) 0.023(4)
C28 0.049(5) 0.052(5) 0.070(6) 0.036(5) 0.028(4) 0.014(4)
C29 0.069(6) 0.074(6) 0.034(4) 0.019(4) 0.005(4) 0.039(5)
C30 0.061(5) 0.044(5) 0.043(5) -0.023(4) -0.019(4) 0.008(4)
C31 0.036(4) 0.075(6) 0.050(5) 0.007(5) -0.009(4) 0.019(4)
C32 0.053(5) 0.040(4) 0.041(4) -0.011(4) -0.015(4) -0.007(4)
C33 0.056(5) 0.072(6) 0.032(4) 0.008(4) -0.014(4) 0.031(5)
C37 0.025(3) 0.025(3) 0.018(3) 0.006(2) 0.008(2) 0.002(3)
C40 0.044(4) 0.018(3) 0.016(3) -0.004(2) -0.007(3) 0.004(3)
C41 0.030(3) 0.025(3) 0.014(3) 0.003(2) 0.000(2) 0.005(3)

_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 C4 1.721(6) . ?
S1 C9 1.738(6) . ?
S2 C13 1.722(6) . ?
S2 C7 1.729(6) . ?
S3 C41 1.725(6) . ?
S3 C5 1.727(5) . ?
S4 C1 1.722(5) . ?
S4 C8 1.729(6) . ?
N1 C41 1.300(8) . ?
N1 C10 1.385(7) . ?
N34 C8 1.318(8) . ?
N34 C3 1.385(7) . ?
N35 C9 1.304(8) . ?
N35 C6 1.375(7) . ?
N36 C7 1.317(7) . ?
N36 C2 1.378(7) . ?
C1 C3 1.364(8) . ?
C1 C13 1.458(8) . ?
C2 C13 1.371(8) . ?
C2 C5 1.468(8) . ?
C3 C4 1.470(8) . ?
C4 C6 1.362(8) . ?
C5 C10 1.367(8) . ?
C6 C10 1.477(8) . ?
C7 C37 1.472(8) . ?
C8 C12 1.466(8) . ?
C9 C11 1.467(8) . ?
C11 C14 1.387(9) . ?
C11 C21 1.393(9) . ?
C12 C20 1.392(10) . ?
C12 C16 1.388(10) . ?
C14 C26 1.397(10) . ?
C14 H14 0.9500 . ?
C15 C19 1.386(10) . ?
C15 C40 1.397(9) . ?
C15 H15 0.9500 . ?
C16 C31 1.394(10) . ?
C16 H16 0.9500 . ?
C17 C37 1.393(9) . ?
C17 C25 1.389(10) . ?
C17 H17 0.9500 . ?
C18 C24 1.379(10) . ?
C18 C23 1.392(10) . ?
C18 H18 0.9500 . ?
C19 C30 1.390(12) . ?
C19 H19 0.9500 . ?
C20 C29 1.391(10) . ?
C20 H20 0.9500 . ?
C21 C27 1.385(10) . ?
C21 H21 0.9500 . ?
C22 C40 1.386(10) . ?
C22 C32 1.394(10) . ?
C22 H22 0.9500 . ?
C23 C37 1.384(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.373(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C33 1.371(13) . ?
C29 H29 0.9500 . ?
C30 C32 1.369(12) . ?
C30 H30 0.9500 . ?
C31 C33 1.365(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C40 C41 1.485(8) . ?

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
C4 S1 C9 89.2(3) . . ?
C13 S2 C7 89.7(3) . . ?
C41 S3 C5 89.4(3) . . ?
C1 S4 C8 89.7(3) . . ?
C41 N1 C10 110.3(5) . . ?
C8 N34 C3 110.0(5) . . ?
C9 N35 C6 111.6(5) . . ?
C7 N36 C2 110.5(5) . . ?
C3 C1 C13 130.1(5) . . ?
C3 C1 S4 109.6(4) . . ?
C13 C1 S4 120.4(4) . . ?
C13 C2 N36 115.8(5) . . ?
C13 C2 C5 126.2(5) . . ?
N36 C2 C5 118.0(5) . . ?
C1 C3 N34 116.0(5) . . ?
C1 C3 C4 125.4(5) . . ?
N34 C3 C4 118.4(5) . . ?
C6 C4 C3 130.5(5) . . ?
C6 C4 S1 110.3(4) . . ?
C3 C4 S1 119.2(4) . . ?
C10 C5 C2 132.0(5) . . ?
C10 C5 S3 109.4(4) . . ?
C2 C5 S3 118.5(4) . . ?
C4 C6 N35 114.8(5) . . ?
C4 C6 C10 127.1(5) . . ?
N35 C6 C10 118.0(5) . . ?
N36 C7 C37 124.6(5) . . ?
N36 C7 S2 114.5(4) . . ?
C37 C7 S2 120.9(4) . . ?
N34 C8 C12 123.5(5) . . ?
N34 C8 S4 114.8(4) . . ?
C12 C8 S4 121.7(5) . . ?
N35 C9 C11 125.4(5) . . ?
N35 C9 S1 114.1(4) . . ?
C11 C9 S1 120.5(5) . . ?
C5 C10 N1 115.6(5) . . ?
C5 C10 C6 127.5(5) . . ?
N1 C10 C6 116.7(5) . . ?
C14 C11 C21 119.8(6) . . ?
C14 C11 C9 121.0(6) . . ?
C21 C11 C9 119.2(6) . . ?
C20 C12 C16 120.2(6) . . ?
C20 C12 C8 121.2(6) . . ?
C16 C12 C8 118.6(6) . . ?
C2 C13 C1 129.2(5) . . ?
C2 C13 S2 109.4(4) . . ?
C1 C13 S2 120.7(4) . . ?
C11 C14 C26 120.6(7) . . ?
C11 C14 H14 119.7 . . ?
C26 C14 H14 119.7 . . ?
C19 C15 C40 120.1(7) . . ?
C19 C15 H15 119.9 . . ?
C40 C15 H15 119.9 . . ?
C12 C16 C31 118.9(7) . . ?
C12 C16 H16 120.5 . . ?
C31 C16 H16 120.5 . . ?
C37 C17 C25 120.0(6) . . ?
C37 C17 H17 120.0 . . ?
C25 C17 H17 120.0 . . ?
C24 C18 C23 120.2(6) . . ?
C24 C18 H18 119.9 . . ?
C23 C18 H18 119.9 . . ?
C15 C19 C30 119.2(7) . . ?
C15 C19 H19 120.4 . . ?
C30 C19 H19 120.4 . . ?
C12 C20 C29 119.6(7) . . ?
C12 C20 H20 120.2 . . ?
C29 C20 H20 120.2 . . ?
C27 C21 C11 119.2(7) . . ?
C27 C21 H21 120.4 . . ?
C11 C21 H21 120.4 . . ?
C40 C22 C32 119.4(7) . . ?
C40 C22 H22 120.3 . . ?
C32 C22 H22 120.3 . . ?
C37 C23 C18 120.1(6) . . ?
C37 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C18 C24 C25 119.9(6) . . ?
C18 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C17 120.3(7) . . ?
C24 C25 H25 119.9 . . ?
C17 C25 H25 119.9 . . ?
C28 C26 C14 119.6(7) . . ?
C28 C26 H26 120.2 . . ?
C14 C26 H26 120.2 . . ?
C21 C27 C28 120.9(7) . . ?
C21 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C26 C28 C27 119.9(7) . . ?
C26 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C33 C29 C20 119.8(8) . . ?
C33 C29 H29 120.1 . . ?
C20 C29 H29 120.1 . . ?
C32 C30 C19 120.9(7) . . ?
C32 C30 H30 119.5 . . ?
C19 C30 H30 119.5 . . ?
C33 C31 C16 120.5(8) . . ?
C33 C31 H31 119.7 . . ?
C16 C31 H31 119.7 . . ?
C30 C32 C22 120.3(7) . . ?
C30 C32 H32 119.9 . . ?
C22 C32 H32 119.9 . . ?
C31 C33 C29 120.9(7) . . ?
C31 C33 H33 119.5 . . ?
C29 C33 H33 119.5 . . ?
C23 C37 C17 119.4(6) . . ?
C23 C37 C7 120.3(6) . . ?
C17 C37 C7 120.3(6) . . ?
C22 C40 C15 120.0(6) . . ?
C22 C40 C41 120.9(6) . . ?
C15 C40 C41 119.0(6) . . ?
N1 C41 C40 123.0(5) . . ?
N1 C41 S3 115.3(4) . . ?
C40 C41 S3 121.6(5) . . ?

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
C8 S4 C1 C3 -0.4(4) . . . . ?
C8 S4 C1 C13 178.3(5) . . . . ?
C7 N36 C2 C13 -1.6(7) . . . . ?
C7 N36 C2 C5 -179.5(5) . . . . ?
C13 C1 C3 N34 -177.2(5) . . . . ?
S4 C1 C3 N34 1.3(6) . . . . ?
C13 C1 C3 C4 -1.3(10) . . . . ?
S4 C1 C3 C4 177.2(4) . . . . ?
C8 N34 C3 C1 -1.8(7) . . . . ?
C8 N34 C3 C4 -178.0(5) . . . . ?
C1 C3 C4 C6 53.3(9) . . . . ?
N34 C3 C4 C6 -130.8(6) . . . . ?
C1 C3 C4 S1 -130.0(5) . . . . ?
N34 C3 C4 S1 45.9(7) . . . . ?
C9 S1 C4 C6 -0.5(4) . . . . ?
C9 S1 C4 C3 -177.9(5) . . . . ?
C13 C2 C5 C10 44.9(10) . . . . ?
N36 C2 C5 C10 -137.5(6) . . . . ?
C13 C2 C5 S3 -139.5(5) . . . . ?
N36 C2 C5 S3 38.1(7) . . . . ?
C41 S3 C5 C10 0.9(4) . . . . ?
C41 S3 C5 C2 -175.7(5) . . . . ?
C3 C4 C6 N35 176.4(5) . . . . ?
S1 C4 C6 N35 -0.5(6) . . . . ?
C3 C4 C6 C10 -1.8(10) . . . . ?
S1 C4 C6 C10 -178.7(5) . . . . ?
C9 N35 C6 C4 1.7(7) . . . . ?
C9 N35 C6 C10 -179.9(5) . . . . ?
C2 N36 C7 C37 -177.7(5) . . . . ?
C2 N36 C7 S2 0.9(6) . . . . ?
C13 S2 C7 N36 -0.1(5) . . . . ?
C13 S2 C7 C37 178.6(5) . . . . ?
C3 N34 C8 C12 -178.9(5) . . . . ?
C3 N34 C8 S4 1.5(6) . . . . ?
C1 S4 C8 N34 -0.7(5) . . . . ?
C1 S4 C8 C12 179.7(5) . . . . ?
C6 N35 C9 C11 174.9(5) . . . . ?
C6 N35 C9 S1 -2.1(6) . . . . ?
C4 S1 C9 N35 1.5(5) . . . . ?
C4 S1 C9 C11 -175.6(5) . . . . ?
C2 C5 C10 N1 175.0(5) . . . . ?
S3 C5 C10 N1 -0.9(6) . . . . ?
C2 C5 C10 C6 0.2(10) . . . . ?
S3 C5 C10 C6 -175.7(5) . . . . ?
C41 N1 C10 C5 0.4(7) . . . . ?
C41 N1 C10 C6 175.7(5) . . . . ?
C4 C6 C10 C5 -50.0(9) . . . . ?
N35 C6 C10 C5 131.8(6) . . . . ?
C4 C6 C10 N1 135.2(6) . . . . ?
N35 C6 C10 N1 -43.0(7) . . . . ?
N35 C9 C11 C14 171.4(6) . . . . ?
S1 C9 C11 C14 -11.8(8) . . . . ?
N35 C9 C11 C21 -10.9(9) . . . . ?
S1 C9 C11 C21 165.9(5) . . . . ?
N34 C8 C12 C20 166.1(6) . . . . ?
S4 C8 C12 C20 -14.3(8) . . . . ?
N34 C8 C12 C16 -11.9(9) . . . . ?
S4 C8 C12 C16 167.7(5) . . . . ?
N36 C2 C13 C1 -169.2(5) . . . . ?
C5 C2 C13 C1 8.5(10) . . . . ?
N36 C2 C13 S2 1.5(6) . . . . ?
C5 C2 C13 S2 179.2(5) . . . . ?
C3 C1 C13 C2 -54.4(10) . . . . ?
S4 C1 C13 C2 127.2(6) . . . . ?
C3 C1 C13 S2 135.8(6) . . . . ?
S4 C1 C13 S2 -42.6(6) . . . . ?
C7 S2 C13 C2 -0.8(4) . . . . ?
C7 S2 C13 C1 170.8(5) . . . . ?
C21 C11 C14 C26 0.2(9) . . . . ?
C9 C11 C14 C26 177.9(6) . . . . ?
C20 C12 C16 C31 2.2(11) . . . . ?
C8 C12 C16 C31 -179.8(7) . . . . ?
C40 C15 C19 C30 -0.1(11) . . . . ?
C16 C12 C20 C29 -2.9(11) . . . . ?
C8 C12 C20 C29 179.2(7) . . . . ?
C14 C11 C21 C27 -0.1(10) . . . . ?
C9 C11 C21 C27 -177.8(6) . . . . ?
C24 C18 C23 C37 -1.4(11) . . . . ?
C23 C18 C24 C25 0.9(11) . . . . ?
C18 C24 C25 C17 -0.1(12) . . . . ?
C37 C17 C25 C24 -0.2(11) . . . . ?
C11 C14 C26 C28 -0.4(11) . . . . ?
C11 C21 C27 C28 0.1(12) . . . . ?
C14 C26 C28 C27 0.4(12) . . . . ?
C21 C27 C28 C26 -0.2(13) . . . . ?
C12 C20 C29 C33 1.7(13) . . . . ?
C15 C19 C30 C32 -0.1(12) . . . . ?
C12 C16 C31 C33 -0.3(13) . . . . ?
C19 C30 C32 C22 0.0(13) . . . . ?
C40 C22 C32 C30 0.4(11) . . . . ?
C16 C31 C33 C29 -0.8(14) . . . . ?
C20 C29 C33 C31 0.1(15) . . . . ?
C18 C23 C37 C17 1.1(10) . . . . ?
C18 C23 C37 C7 179.3(6) . . . . ?
C25 C17 C37 C23 -0.3(10) . . . . ?
C25 C17 C37 C7 -178.5(6) . . . . ?
N36 C7 C37 C23 -20.1(9) . . . . ?
S2 C7 C37 C23 161.3(5) . . . . ?
N36 C7 C37 C17 158.0(6) . . . . ?
S2 C7 C37 C17 -20.5(8) . . . . ?
C32 C22 C40 C15 -0.6(10) . . . . ?
C32 C22 C40 C41 -177.6(6) . . . . ?
C19 C15 C40 C22 0.5(10) . . . . ?
C19 C15 C40 C41 177.5(6) . . . . ?
C10 N1 C41 C40 -179.9(5) . . . . ?
C10 N1 C41 S3 0.4(6) . . . . ?
C22 C40 C41 N1 162.3(6) . . . . ?
C15 C40 C41 N1 -14.7(9) . . . . ?
C22 C40 C41 S3 -18.0(8) . . . . ?
C15 C40 C41 S3 165.0(5) . . . . ?
C5 S3 C41 N1 -0.8(5) . . . . ?
C5 S3 C41 C40 179.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         2.170
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 941499'