# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 N2 O2 S2'
_chemical_formula_sum            'C39 H36 N2 O2 S2'
_chemical_formula_weight         628.82

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   19.814(8)
_cell_length_b                   14.508(6)
_cell_length_c                   11.457(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.492(7)
_cell_angle_gamma                90.00
_cell_volume                     3278(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4584
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      31.3

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            24328
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5729
_reflns_number_gt                5110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;                                                                               
 CAMERON (Watkin, Prout & Pearce,  1996)                                        
;
_computing_publication_material  
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1160P)²+4.7991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5729
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.2163
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.16082(5) 0.26785(7) 0.66816(9) 0.0447(3) Uani 1 1 d . . .
S2 S 0.21585(5) 0.51773(7) 0.62292(9) 0.0451(3) Uani 1 1 d . . .
O1 O 0.39792(13) 0.88471(17) 0.5077(2) 0.0416(6) Uani 1 1 d . . .
O2 O 0.15301(19) -0.2638(2) 0.4305(3) 0.0724(10) Uani 1 1 d . . .
N1 N 0.35497(14) 0.37764(19) 0.6604(2) 0.0314(6) Uani 1 1 d . . .
H1A H 0.3134 0.3559 0.6493 0.038 Uiso 1 1 calc R . .
N2 N 0.29309(14) 0.19625(19) 0.6983(3) 0.0315(6) Uani 1 1 d . . .
C6 C 0.39081(16) 0.2626(2) 0.8169(3) 0.0286(7) Uani 1 1 d . . .
C8 C 0.38267(18) 0.0957(2) 0.7203(3) 0.0330(8) Uani 1 1 d . . .
H8A H 0.4269 0.0731 0.7436 0.040 Uiso 1 1 calc R . .
C4 C 0.46181(17) 0.3944(2) 0.7269(3) 0.0329(8) Uani 1 1 d . . .
H4A H 0.5051 0.3852 0.7686 0.039 Uiso 1 1 calc R . .
C25 C 0.38301(18) 0.7927(2) 0.4994(3) 0.0349(8) Uani 1 1 d . . .
C3 C 0.44437(18) 0.4646(2) 0.6434(3) 0.0340(8) Uani 1 1 d . . .
H3A H 0.4736 0.5117 0.6200 0.041 Uiso 1 1 calc R . .
C2 C 0.37813(17) 0.4523(2) 0.6030(3) 0.0312(7) Uani 1 1 d . . .
C22 C 0.35276(18) 0.6049(2) 0.5041(3) 0.0332(8) Uani 1 1 d . . .
C10 C 0.27494(17) 0.1127(2) 0.6427(3) 0.0328(8) Uani 1 1 d . . .
C5 C 0.40472(16) 0.3416(2) 0.7369(3) 0.0290(7) Uani 1 1 d . . .
C21 C 0.26064(19) 0.4834(2) 0.5091(3) 0.0360(8) Uani 1 1 d . . .
C38 C 0.34278(19) 0.2959(3) 0.9068(3) 0.0372(8) Uani 1 1 d . . .
H38A H 0.3002 0.3175 0.8653 0.056 Uiso 1 1 calc R . .
H38B H 0.3643 0.3465 0.9533 0.056 Uiso 1 1 calc R . .
H38C H 0.3334 0.2449 0.9589 0.056 Uiso 1 1 calc R . .
C1 C 0.33517(18) 0.5021(2) 0.5061(3) 0.0325(8) Uani 1 1 d . . .
H1B H 0.3479 0.4758 0.4305 0.039 Uiso 1 1 calc R . .
C23 C 0.38070(19) 0.6434(3) 0.4115(3) 0.0395(8) Uani 1 1 d . . .
H23A H 0.3893 0.6053 0.3471 0.047 Uiso 1 1 calc R . .
C20 C 0.21879(19) 0.4369(3) 0.4257(3) 0.0395(8) Uani 1 1 d . . .
H20A H 0.2335 0.4129 0.3554 0.047 Uiso 1 1 calc R . .
C11 C 0.20992(19) 0.0960(3) 0.5958(3) 0.0417(9) Uani 1 1 d . . .
C27 C 0.3398(2) 0.6628(3) 0.5969(3) 0.0408(9) Uani 1 1 d . . .
H27A H 0.3212 0.6375 0.6633 0.049 Uiso 1 1 calc R . .
C9 C 0.33165(18) 0.0498(2) 0.6571(3) 0.0352(8) Uani 1 1 d . . .
H9A H 0.3330 -0.0114 0.6281 0.042 Uiso 1 1 calc R . .
C26 C 0.35362(19) 0.7560(3) 0.5939(3) 0.0384(8) Uani 1 1 d . . .
H26A H 0.3430 0.7948 0.6564 0.046 Uiso 1 1 calc R . .
C18 C 0.14096(19) 0.4675(3) 0.5611(4) 0.0466(10) Uani 1 1 d . . .
C24 C 0.3970(2) 0.7363(3) 0.4082(3) 0.0422(9) Uani 1 1 d . . .
H24A H 0.4177 0.7608 0.3434 0.051 Uiso 1 1 calc R . .
C30 C 0.2280(2) -0.0320(3) 0.4536(3) 0.0445(9) Uani 1 1 d . . .
H30A H 0.2608 0.0049 0.4202 0.053 Uiso 1 1 calc R . .
C39 C 0.45720(18) 0.2290(3) 0.8832(3) 0.0394(9) Uani 1 1 d . . .
H39A H 0.4880 0.2077 0.8269 0.059 Uiso 1 1 calc R . .
H39B H 0.4476 0.1780 0.9353 0.059 Uiso 1 1 calc R . .
H39C H 0.4784 0.2797 0.9298 0.059 Uiso 1 1 calc R . .
C29 C 0.1933(2) 0.0042(3) 0.5428(3) 0.0433(9) Uani 1 1 d . . .
C12 C 0.15497(19) 0.1624(3) 0.5958(4) 0.0479(10) Uani 1 1 d . . .
C15 C 0.07862(19) 0.2971(3) 0.6201(4) 0.0524(11) Uani 1 1 d . . .
C17 C 0.0806(2) 0.4681(3) 0.6266(4) 0.0537(11) Uani 1 1 d . . .
C19 C 0.15142(19) 0.4290(3) 0.4566(4) 0.0460(10) Uani 1 1 d . . .
H19A H 0.1165 0.3992 0.4080 0.055 Uiso 1 1 calc R . .
C32 C 0.1681(2) -0.1750(3) 0.4617(4) 0.0540(11) Uani 1 1 d . . .
C31 C 0.2159(2) -0.1210(3) 0.4120(4) 0.0484(10) Uani 1 1 d . . .
H31A H 0.2400 -0.1447 0.3507 0.058 Uiso 1 1 calc R . .
C37 C 0.0561(2) 0.5619(4) 0.6634(5) 0.0729(15) Uani 1 1 d . . .
H37A H 0.0160 0.5543 0.7062 0.109 Uiso 1 1 calc R . .
H37B H 0.0445 0.5999 0.5936 0.109 Uiso 1 1 calc R . .
H37C H 0.0921 0.5922 0.7142 0.109 Uiso 1 1 calc R . .
C16 C 0.0501(2) 0.3887(4) 0.6497(4) 0.0589(12) Uani 1 1 d . . .
C34 C 0.1449(3) -0.0506(4) 0.5890(5) 0.0670(14) Uani 1 1 d . . .
H34A H 0.1203 -0.0269 0.6496 0.080 Uiso 1 1 calc R . .
C28 C 0.4255(3) 0.9278(3) 0.4121(4) 0.0577(12) Uani 1 1 d . . .
H28A H 0.4336 0.9931 0.4299 0.087 Uiso 1 1 calc R . .
H28B H 0.3936 0.9220 0.3416 0.087 Uiso 1 1 calc R . .
H28C H 0.4685 0.8980 0.3986 0.087 Uiso 1 1 calc R . .
C33 C 0.1321(3) -0.1390(4) 0.5480(5) 0.0719(15) Uani 1 1 d . . .
H33A H 0.0983 -0.1751 0.5797 0.086 Uiso 1 1 calc R . .
C36 C -0.0162(2) 0.3815(5) 0.7069(5) 0.0805(17) Uani 1 1 d . . .
H36A H -0.0322 0.4434 0.7242 0.121 Uiso 1 1 calc R . .
H36B H -0.0085 0.3462 0.7799 0.121 Uiso 1 1 calc R . .
H36C H -0.0503 0.3502 0.6533 0.121 Uiso 1 1 calc R . .
C35 C 0.1935(3) -0.3055(3) 0.3528(6) 0.0808(19) Uani 1 1 d . . .
H35A H 0.1779 -0.3688 0.3371 0.121 Uiso 1 1 calc R . .
H35B H 0.2407 -0.3064 0.3873 0.121 Uiso 1 1 calc R . .
H35C H 0.1903 -0.2707 0.2792 0.121 Uiso 1 1 calc R . .
C14 C 0.0478(2) 0.2273(4) 0.5551(6) 0.0808(17) Uani 1 1 d . . .
H14A H 0.0018 0.2296 0.5229 0.097 Uiso 1 1 calc R . .
C13 C 0.0907(2) 0.1519(4) 0.5405(5) 0.0736(15) Uani 1 1 d . . .
H13A H 0.0767 0.0987 0.4965 0.088 Uiso 1 1 calc R . .
C7 C 0.35622(16) 0.1857(2) 0.7451(3) 0.0283(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C15 1.722(4) . ?
S1 C12 1.739(4) . ?
S2 C21 1.720(4) . ?
S2 C18 1.742(4) . ?
O1 C25 1.369(4) . ?
O1 C28 1.416(5) . ?
O2 C32 1.362(5) . ?
O2 C35 1.393(7) . ?
N1 C5 1.360(4) . ?
N1 C2 1.369(4) . ?
N1 H1A 0.8800 . ?
N2 C7 1.322(4) . ?
N2 C10 1.401(4) . ?
C6 C5 1.510(5) . ?
C6 C7 1.510(5) . ?
C6 C39 1.534(5) . ?
C6 C38 1.545(5) . ?
C8 C9 1.360(5) . ?
C8 C7 1.445(5) . ?
C8 H8A 0.9500 . ?
C4 C5 1.380(5) . ?
C4 C3 1.418(5) . ?
C4 H4A 0.9500 . ?
C25 C24 1.376(5) . ?
C25 C26 1.384(5) . ?
C3 C2 1.361(5) . ?
C3 H3A 0.9500 . ?
C2 C1 1.516(5) . ?
C22 C23 1.362(5) . ?
C22 C27 1.398(5) . ?
C22 C1 1.533(5) . ?
C10 C11 1.369(5) . ?
C10 C9 1.444(5) . ?
C21 C20 1.379(5) . ?
C21 C1 1.505(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1 H1B 1.0000 . ?
C23 C24 1.388(5) . ?
C23 H23A 0.9500 . ?
C20 C19 1.418(6) . ?
C20 H20A 0.9500 . ?
C11 C12 1.454(6) . ?
C11 C29 1.487(5) . ?
C27 C26 1.381(5) . ?
C27 H27A 0.9500 . ?
C9 H9A 0.9500 . ?
C26 H26A 0.9500 . ?
C18 C19 1.355(6) . ?
C18 C17 1.472(6) . ?
C24 H24A 0.9500 . ?
C30 C29 1.389(6) . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C29 C34 1.389(6) . ?
C12 C13 1.375(6) . ?
C15 C14 1.365(7) . ?
C15 C16 1.496(7) . ?
C17 C16 1.339(7) . ?
C17 C37 1.518(7) . ?
C19 H19A 0.9500 . ?
C32 C33 1.377(7) . ?
C32 C31 1.393(6) . ?
C31 H31A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C16 C36 1.526(6) . ?
C34 C33 1.380(7) . ?
C34 H34A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 H33A 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 C13 1.406(8) . ?
C14 H14A 0.9500 . ?
C13 H13A 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
C15 S1 C12 92.7(2) . . ?
C21 S2 C18 92.97(19) . . ?
C25 O1 C28 118.3(3) . . ?
C32 O2 C35 117.0(4) . . ?
C5 N1 C2 111.0(3) . . ?
C5 N1 H1A 124.5 . . ?
C2 N1 H1A 124.5 . . ?
C7 N2 C10 106.0(3) . . ?
C5 C6 C7 109.2(3) . . ?
C5 C6 C39 110.1(3) . . ?
C7 C6 C39 111.0(3) . . ?
C5 C6 C38 109.1(3) . . ?
C7 C6 C38 108.5(3) . . ?
C39 C6 C38 108.8(3) . . ?
C9 C8 C7 106.4(3) . . ?
C9 C8 H8A 126.8 . . ?
C7 C8 H8A 126.8 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 H4A 126.1 . . ?
C3 C4 H4A 126.1 . . ?
O1 C25 C24 125.1(3) . . ?
O1 C25 C26 115.2(3) . . ?
C24 C25 C26 119.7(3) . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 C1 129.9(3) . . ?
N1 C2 C1 122.6(3) . . ?
C23 C22 C27 117.7(3) . . ?
C23 C22 C1 121.3(3) . . ?
C27 C22 C1 120.9(3) . . ?
C11 C10 N2 121.5(3) . . ?
C11 C10 C9 128.7(3) . . ?
N2 C10 C9 109.4(3) . . ?
N1 C5 C4 106.4(3) . . ?
N1 C5 C6 121.4(3) . . ?
C4 C5 C6 132.1(3) . . ?
C20 C21 C1 126.7(3) . . ?
C20 C21 S2 110.3(3) . . ?
C1 C21 S2 123.0(3) . . ?
C6 C38 H38A 109.5 . . ?
C6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C1 C2 112.4(3) . . ?
C21 C1 C22 113.6(3) . . ?
C2 C1 C22 111.3(3) . . ?
C21 C1 H1B 106.3 . . ?
C2 C1 H1B 106.3 . . ?
C22 C1 H1B 106.3 . . ?
C22 C23 C24 122.2(3) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C21 C20 C19 112.6(4) . . ?
C21 C20 H20A 123.7 . . ?
C19 C20 H20A 123.7 . . ?
C10 C11 C12 124.0(4) . . ?
C10 C11 C29 118.8(4) . . ?
C12 C11 C29 117.2(3) . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
C8 C9 C10 106.4(3) . . ?
C8 C9 H9A 126.8 . . ?
C10 C9 H9A 126.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C19 C18 C17 130.8(4) . . ?
C19 C18 S2 109.6(3) . . ?
C17 C18 S2 119.5(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30A 119.2 . . ?
C31 C30 H30A 119.2 . . ?
C6 C39 H39A 109.5 . . ?
C6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C29 C34 118.2(4) . . ?
C30 C29 C11 122.3(3) . . ?
C34 C29 C11 119.4(4) . . ?
C13 C12 C11 126.0(4) . . ?
C13 C12 S1 109.4(4) . . ?
C11 C12 S1 124.6(3) . . ?
C14 C15 C16 128.5(4) . . ?
C14 C15 S1 110.7(4) . . ?
C16 C15 S1 120.8(3) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 C37 123.7(4) . . ?
C18 C17 C37 116.3(4) . . ?
C18 C19 C20 114.5(4) . . ?
C18 C19 H19A 122.8 . . ?
C20 C19 H19A 122.8 . . ?
O2 C32 C33 115.6(4) . . ?
O2 C32 C31 124.4(5) . . ?
C33 C32 C31 120.0(4) . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C17 C37 H37A 109.5 . . ?
C17 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C17 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C16 C15 122.1(4) . . ?
C17 C16 C36 124.5(5) . . ?
C15 C16 C36 113.3(5) . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 H34A 119.5 . . ?
C29 C34 H34A 119.5 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C16 C36 H36A 109.5 . . ?
C16 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C16 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C14 C13 113.4(4) . . ?
C15 C14 H14A 123.3 . . ?
C13 C14 H14A 123.3 . . ?
C12 C13 C14 113.8(5) . . ?
C12 C13 H13A 123.1 . . ?
C14 C13 H13A 123.1 . . ?
N2 C7 C8 111.8(3) . . ?
N2 C7 C6 119.9(3) . . ?
C8 C7 C6 128.3(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
C28 O1 C25 C24 4.8(5) . . . . ?
C28 O1 C25 C26 -177.5(4) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?
C4 C3 C2 N1 0.7(4) . . . . ?
C4 C3 C2 C1 -174.3(3) . . . . ?
C5 N1 C2 C3 0.0(4) . . . . ?
C5 N1 C2 C1 175.4(3) . . . . ?
C7 N2 C10 C11 172.8(3) . . . . ?
C7 N2 C10 C9 -0.7(4) . . . . ?
C2 N1 C5 C4 -0.7(4) . . . . ?
C2 N1 C5 C6 175.9(3) . . . . ?
C3 C4 C5 N1 1.1(4) . . . . ?
C3 C4 C5 C6 -175.0(3) . . . . ?
C7 C6 C5 N1 51.5(4) . . . . ?
C39 C6 C5 N1 173.6(3) . . . . ?
C38 C6 C5 N1 -67.0(4) . . . . ?
C7 C6 C5 C4 -132.9(4) . . . . ?
C39 C6 C5 C4 -10.7(5) . . . . ?
C38 C6 C5 C4 108.6(4) . . . . ?
C18 S2 C21 C20 1.3(3) . . . . ?
C18 S2 C21 C1 -177.9(3) . . . . ?
C20 C21 C1 C2 -114.3(4) . . . . ?
S2 C21 C1 C2 64.8(4) . . . . ?
C20 C21 C1 C22 118.3(4) . . . . ?
S2 C21 C1 C22 -62.6(4) . . . . ?
C3 C2 C1 C21 -165.9(3) . . . . ?
N1 C2 C1 C21 19.8(4) . . . . ?
C3 C2 C1 C22 -37.2(5) . . . . ?
N1 C2 C1 C22 148.4(3) . . . . ?
C23 C22 C1 C21 -117.1(4) . . . . ?
C27 C22 C1 C21 62.1(4) . . . . ?
C23 C22 C1 C2 114.9(4) . . . . ?
C27 C22 C1 C2 -65.9(4) . . . . ?
C27 C22 C23 C24 0.8(6) . . . . ?
C1 C22 C23 C24 -179.9(3) . . . . ?
C1 C21 C20 C19 178.4(3) . . . . ?
S2 C21 C20 C19 -0.8(4) . . . . ?
N2 C10 C11 C12 1.8(6) . . . . ?
C9 C10 C11 C12 173.9(4) . . . . ?
N2 C10 C11 C29 -177.2(3) . . . . ?
C9 C10 C11 C29 -5.1(6) . . . . ?
C23 C22 C27 C26 1.2(6) . . . . ?
C1 C22 C27 C26 -178.0(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C11 C10 C9 C8 -172.9(4) . . . . ?
N2 C10 C9 C8 0.0(4) . . . . ?
C22 C27 C26 C25 -2.3(6) . . . . ?
O1 C25 C26 C27 -176.7(3) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
C21 S2 C18 C19 -1.5(3) . . . . ?
C21 S2 C18 C17 175.5(4) . . . . ?
O1 C25 C24 C23 178.5(3) . . . . ?
C26 C25 C24 C23 0.8(6) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C31 C30 C29 C34 -1.0(6) . . . . ?
C31 C30 C29 C11 174.3(4) . . . . ?
C10 C11 C29 C30 -56.0(5) . . . . ?
C12 C11 C29 C30 125.0(4) . . . . ?
C10 C11 C29 C34 119.2(5) . . . . ?
C12 C11 C29 C34 -59.8(6) . . . . ?
C10 C11 C12 C13 173.6(5) . . . . ?
C29 C11 C12 C13 -7.4(7) . . . . ?
C10 C11 C12 S1 -7.0(6) . . . . ?
C29 C11 C12 S1 172.0(3) . . . . ?
C15 S1 C12 C13 -1.5(4) . . . . ?
C15 S1 C12 C11 179.0(4) . . . . ?
C12 S1 C15 C14 2.1(4) . . . . ?
C12 S1 C15 C16 -177.5(4) . . . . ?
C19 C18 C17 C16 52.8(7) . . . . ?
S2 C18 C17 C16 -123.5(4) . . . . ?
C19 C18 C17 C37 -126.7(5) . . . . ?
S2 C18 C17 C37 57.0(5) . . . . ?
C17 C18 C19 C20 -175.2(4) . . . . ?
S2 C18 C19 C20 1.4(5) . . . . ?
C21 C20 C19 C18 -0.4(5) . . . . ?
C35 O2 C32 C33 -173.2(5) . . . . ?
C35 O2 C32 C31 7.0(6) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
O2 C32 C31 C30 -178.3(4) . . . . ?
C33 C32 C31 C30 1.9(7) . . . . ?
C18 C17 C16 C15 5.3(7) . . . . ?
C37 C17 C16 C15 -175.2(4) . . . . ?
C18 C17 C16 C36 -174.2(4) . . . . ?
C37 C17 C16 C36 5.2(8) . . . . ?
C14 C15 C16 C17 -125.6(6) . . . . ?
S1 C15 C16 C17 53.9(6) . . . . ?
C14 C15 C16 C36 54.0(7) . . . . ?
S1 C15 C16 C36 -126.5(4) . . . . ?
C30 C29 C34 C33 0.6(7) . . . . ?
C11 C29 C34 C33 -174.8(5) . . . . ?
O2 C32 C33 C34 177.8(5) . . . . ?
C31 C32 C33 C34 -2.4(8) . . . . ?
C29 C34 C33 C32 1.1(9) . . . . ?
C16 C15 C14 C13 177.4(5) . . . . ?
S1 C15 C14 C13 -2.1(7) . . . . ?
C11 C12 C13 C14 -179.9(5) . . . . ?
S1 C12 C13 C14 0.6(7) . . . . ?
C15 C14 C13 C12 1.0(8) . . . . ?
C10 N2 C7 C8 1.2(4) . . . . ?
C10 N2 C7 C6 -177.3(3) . . . . ?
C9 C8 C7 N2 -1.2(4) . . . . ?
C9 C8 C7 C6 177.1(3) . . . . ?
C5 C6 C7 N2 -70.2(4) . . . . ?
C39 C6 C7 N2 168.2(3) . . . . ?
C38 C6 C7 N2 48.6(4) . . . . ?
C5 C6 C7 C8 111.5(4) . . . . ?
C39 C6 C7 C8 -10.1(5) . . . . ?
C38 C6 C7 C8 -129.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 1023295'
