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

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#                                CCDC 
# 
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# 
#  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
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  to carry out CIF format checking respectively.
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data_tr1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 N4 O9 S'
_chemical_formula_weight         602.57

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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.845(3)
_cell_length_b                   10.397(3)
_cell_length_c                   12.979(3)
_cell_angle_alpha                86.880(7)
_cell_angle_beta                 81.723(7)
_cell_angle_gamma                84.775(7)
_cell_volume                     1308.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    calcd
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20577
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.08
_reflns_number_total             6283
_reflns_number_gt                3808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.1149P] 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     SHELXL
_refine_ls_extinction_coef       0.0081(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6283
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.42981(7) 0.20629(6) 0.47941(4) 0.02935(18) Uani 1 1 d . . .
O1 O 0.3432(2) 0.79789(19) 0.26376(16) 0.0502(5) Uani 1 1 d . . .
O2 O 0.34627(17) 0.13671(15) 0.40659(11) 0.0279(4) Uani 1 1 d . . .
O3 O 0.5504(2) 0.74146(19) 0.19303(14) 0.0471(5) Uani 1 1 d . . .
O4 O 0.1392(2) 0.5100(2) 0.55870(14) 0.0554(6) Uani 1 1 d . . .
O5 O 0.1295(2) 0.3407(2) 0.47110(16) 0.0523(6) Uani 1 1 d . . .
O6 O 0.3476(2) 0.20829(17) 0.57840(11) 0.0394(5) Uani 1 1 d . . .
O7 O 0.56878(18) 0.15246(17) 0.46970(13) 0.0362(4) Uani 1 1 d . . .
O8 O 0.22125(17) 0.16120(15) -0.01766(11) 0.0285(4) Uani 1 1 d . . .
O9 O 0.3799(2) 0.48666(17) 0.14094(13) 0.0456(5) Uani 1 1 d . . .
N1 N 0.4474(2) 0.7244(2) 0.25445(15) 0.0323(5) Uani 1 1 d . . .
N2 N 0.3013(2) 0.32363(18) 0.06147(13) 0.0234(4) Uani 1 1 d . . .
N3 N 0.0507(2) 0.82766(18) -0.19022(12) 0.0229(4) Uani 1 1 d . . .
N4 N 0.1860(2) 0.4327(2) 0.49283(15) 0.0341(5) Uani 1 1 d . . .
C1 C 0.4459(2) 0.6039(2) 0.31948(16) 0.0247(5) Uani 1 1 d . . .
C2 C 0.3252(2) 0.5786(2) 0.38182(16) 0.0263(5) Uani 1 1 d . . .
H22 H 0.2503 0.6402 0.3900 0.032 Uiso 1 1 calc R . .
C3 C 0.3196(2) 0.4578(2) 0.43197(15) 0.0256(5) Uani 1 1 d . . .
C4 C 0.4318(2) 0.3654(2) 0.42170(15) 0.0246(5) Uani 1 1 d . . .
C5 C 0.3947(2) 0.1389(2) 0.29654(16) 0.0245(5) Uani 1 1 d . . .
C6 C 0.3261(2) 0.2277(2) 0.23528(15) 0.0234(5) Uani 1 1 d . . .
H19 H 0.2538 0.2841 0.2645 0.028 Uiso 1 1 calc R . .
C7 C 0.3689(2) 0.2301(2) 0.12847(16) 0.0235(5) Uani 1 1 d . . .
C8 C 0.3143(3) 0.4557(2) 0.07492(16) 0.0281(6) Uani 1 1 d . . .
C9 C 0.2435(2) 0.5502(2) 0.00739(15) 0.0241(5) Uani 1 1 d . . .
C10 C 0.1717(2) 0.5081(2) -0.07033(15) 0.0202(5) Uani 1 1 d . . .
C11 C 0.1059(2) 0.6006(2) -0.13639(15) 0.0223(5) Uani 1 1 d . . .
C12 C 0.1150(2) 0.7359(2) -0.12332(15) 0.0224(5) Uani 1 1 d . . .
C13 C 0.1198(3) 0.8324(2) -0.29892(16) 0.0294(6) Uani 1 1 d . . .
H10 H 0.1394 0.7452 -0.3234 0.035 Uiso 1 1 calc R . .
H9 H 0.2066 0.8707 -0.3020 0.035 Uiso 1 1 calc R . .
C14 C 0.0291(3) 0.9117(3) -0.36952(18) 0.0406(7) Uani 1 1 d . . .
H8 H 0.0791 0.9189 -0.4394 0.049 Uiso 1 1 calc R . .
H7 H -0.0527 0.8676 -0.3730 0.049 Uiso 1 1 calc R . .
C15 C -0.0131(3) 1.0461(3) -0.32922(18) 0.0418(7) Uani 1 1 d . . .
H6 H 0.0671 1.0953 -0.3357 0.050 Uiso 1 1 calc R . .
H1 H -0.0788 1.0910 -0.3705 0.050 Uiso 1 1 calc R . .
C16 C 0.2282(2) 0.2770(2) -0.01224(15) 0.0225(5) Uani 1 1 d . . .
C17 C 0.1625(2) 0.3749(2) -0.08081(15) 0.0224(5) Uani 1 1 d . . .
C18 C -0.0774(3) 1.0363(2) -0.21581(17) 0.0308(6) Uani 1 1 d . . .
H2 H -0.1633 0.9960 -0.2105 0.037 Uiso 1 1 calc R . .
H5 H -0.0977 1.1224 -0.1891 0.037 Uiso 1 1 calc R . .
C19 C 0.0196(3) 0.9572(2) -0.15066(17) 0.0267(5) Uani 1 1 d . . .
H4 H 0.1042 0.9992 -0.1535 0.032 Uiso 1 1 calc R . .
H3 H -0.0230 0.9516 -0.0785 0.032 Uiso 1 1 calc R . .
C20 C 0.1805(3) 0.7726(2) -0.04307(16) 0.0283(6) Uani 1 1 d . . .
H12 H 0.1813 0.8599 -0.0312 0.034 Uiso 1 1 calc R . .
C21 C 0.2454(3) 0.6799(2) 0.02032(16) 0.0301(6) Uani 1 1 d . . .
H11 H 0.2907 0.7072 0.0723 0.036 Uiso 1 1 calc R . .
C22 C 0.0299(2) 0.5541(2) -0.20905(16) 0.0259(5) Uani 1 1 d . . .
H15 H -0.0158 0.6128 -0.2516 0.031 Uiso 1 1 calc R . .
C23 C 0.0224(3) 0.4240(2) -0.21803(17) 0.0325(6) Uani 1 1 d . . .
H14 H -0.0279 0.3956 -0.2665 0.039 Uiso 1 1 calc R . .
C24 C 0.0900(3) 0.3340(2) -0.15461(17) 0.0277(6) Uani 1 1 d . . .
H13 H 0.0860 0.2461 -0.1622 0.033 Uiso 1 1 calc R . .
C25 C 0.4751(2) 0.1442(2) 0.08605(17) 0.0273(6) Uani 1 1 d . . .
H18 H 0.5031 0.1459 0.0145 0.033 Uiso 1 1 calc R . .
C26 C 0.5399(3) 0.0554(2) 0.15080(17) 0.0297(6) Uani 1 1 d . . .
H17 H 0.6106 -0.0030 0.1220 0.036 Uiso 1 1 calc R . .
C27 C 0.5008(3) 0.0527(2) 0.25764(17) 0.0273(5) Uani 1 1 d . . .
H16 H 0.5450 -0.0056 0.3014 0.033 Uiso 1 1 calc R . .
C28 C 0.5531(3) 0.3981(2) 0.36276(17) 0.0287(6) Uani 1 1 d . . .
H21 H 0.6306 0.3393 0.3584 0.034 Uiso 1 1 calc R . .
C29 C 0.5609(3) 0.5176(2) 0.31002(17) 0.0284(6) Uani 1 1 d . . .
H20 H 0.6421 0.5388 0.2692 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O6 1.4166(17) . ?
S1 O7 1.4211(19) . ?
S1 O2 1.5811(16) . ?
S1 C4 1.779(2) . ?
O1 N1 1.218(3) . ?
O2 C5 1.439(2) . ?
O3 N1 1.216(3) . ?
O4 N4 1.218(3) . ?
O5 N4 1.214(3) . ?
O8 C16 1.218(3) . ?
O9 C8 1.217(3) . ?
N1 C1 1.472(3) . ?
N2 C16 1.407(3) . ?
N2 C8 1.413(3) . ?
N2 C7 1.450(3) . ?
N3 C12 1.422(3) . ?
N3 C19 1.458(3) . ?
N3 C13 1.476(3) . ?
N4 C3 1.471(3) . ?
C1 C29 1.375(3) . ?
C1 C2 1.375(3) . ?
C2 C3 1.385(3) . ?
C2 H22 0.9300 . ?
C3 C4 1.392(3) . ?
C4 C28 1.383(3) . ?
C5 C27 1.370(3) . ?
C5 C6 1.379(3) . ?
C6 C7 1.389(3) . ?
C6 H19 0.9300 . ?
C7 C25 1.383(3) . ?
C8 C9 1.476(3) . ?
C9 C21 1.370(3) . ?
C9 C10 1.421(3) . ?
C10 C17 1.411(3) . ?
C10 C11 1.427(3) . ?
C11 C22 1.415(3) . ?
C11 C12 1.438(3) . ?
C12 C20 1.388(3) . ?
C13 C14 1.528(3) . ?
C13 H10 0.9700 . ?
C13 H9 0.9700 . ?
C14 C15 1.520(4) . ?
C14 H8 0.9700 . ?
C14 H7 0.9700 . ?
C15 C18 1.518(3) . ?
C15 H6 0.9700 . ?
C15 H1 0.9700 . ?
C16 C17 1.482(3) . ?
C17 C24 1.380(3) . ?
C18 C19 1.522(3) . ?
C18 H2 0.9700 . ?
C18 H5 0.9700 . ?
C19 H4 0.9700 . ?
C19 H3 0.9700 . ?
C20 C21 1.402(3) . ?
C20 H12 0.9300 . ?
C21 H11 0.9300 . ?
C22 C23 1.374(3) . ?
C22 H15 0.9300 . ?
C23 C24 1.398(3) . ?
C23 H14 0.9300 . ?
C24 H13 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H18 0.9300 . ?
C26 C27 1.384(3) . ?
C26 H17 0.9300 . ?
C27 H16 0.9300 . ?
C28 C29 1.389(3) . ?
C28 H21 0.9300 . ?
C29 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S1 O7 120.07(10) . . ?
O6 S1 O2 105.69(10) . . ?
O7 S1 O2 110.50(11) . . ?
O6 S1 C4 109.95(11) . . ?
O7 S1 C4 106.93(11) . . ?
O2 S1 C4 102.30(9) . . ?
C5 O2 S1 117.98(13) . . ?
O3 N1 O1 124.7(2) . . ?
O3 N1 C1 118.0(2) . . ?
O1 N1 C1 117.3(2) . . ?
C16 N2 C8 124.76(18) . . ?
C16 N2 C7 118.03(18) . . ?
C8 N2 C7 117.21(17) . . ?
C12 N3 C19 115.20(17) . . ?
C12 N3 C13 114.37(19) . . ?
C19 N3 C13 111.08(17) . . ?
O5 N4 O4 125.6(2) . . ?
O5 N4 C3 118.0(2) . . ?
O4 N4 C3 116.3(2) . . ?
C29 C1 C2 122.8(2) . . ?
C29 C1 N1 119.0(2) . . ?
C2 C1 N1 118.1(2) . . ?
C1 C2 C3 117.4(2) . . ?
C1 C2 H22 121.3 . . ?
C3 C2 H22 121.3 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 N4 115.4(2) . . ?
C4 C3 N4 122.7(2) . . ?
C28 C4 C3 118.5(2) . . ?
C28 C4 S1 117.22(19) . . ?
C3 C4 S1 124.32(18) . . ?
C27 C5 C6 123.6(2) . . ?
C27 C5 O2 119.85(19) . . ?
C6 C5 O2 116.5(2) . . ?
C5 C6 C7 117.7(2) . . ?
C5 C6 H19 121.1 . . ?
C7 C6 H19 121.1 . . ?
C25 C7 C6 120.5(2) . . ?
C25 C7 N2 120.06(19) . . ?
C6 C7 N2 119.5(2) . . ?
O9 C8 N2 120.0(2) . . ?
O9 C8 C9 123.2(2) . . ?
N2 C8 C9 116.83(19) . . ?
C21 C9 C10 119.5(2) . . ?
C21 C9 C8 119.87(19) . . ?
C10 C9 C8 120.6(2) . . ?
C17 C10 C9 120.1(2) . . ?
C17 C10 C11 119.85(19) . . ?
C9 C10 C11 120.0(2) . . ?
C22 C11 C10 117.9(2) . . ?
C22 C11 C12 123.2(2) . . ?
C10 C11 C12 118.87(19) . . ?
C20 C12 N3 122.3(2) . . ?
C20 C12 C11 119.0(2) . . ?
N3 C12 C11 118.66(18) . . ?
N3 C13 C14 110.8(2) . . ?
N3 C13 H10 109.5 . . ?
C14 C13 H10 109.5 . . ?
N3 C13 H9 109.5 . . ?
C14 C13 H9 109.5 . . ?
H10 C13 H9 108.1 . . ?
C15 C14 C13 111.2(2) . . ?
C15 C14 H8 109.4 . . ?
C13 C14 H8 109.4 . . ?
C15 C14 H7 109.4 . . ?
C13 C14 H7 109.4 . . ?
H8 C14 H7 108.0 . . ?
C18 C15 C14 110.0(2) . . ?
C18 C15 H6 109.7 . . ?
C14 C15 H6 109.7 . . ?
C18 C15 H1 109.7 . . ?
C14 C15 H1 109.7 . . ?
H6 C15 H1 108.2 . . ?
O8 C16 N2 120.3(2) . . ?
O8 C16 C17 123.05(19) . . ?
N2 C16 C17 116.68(19) . . ?
C24 C17 C10 120.2(2) . . ?
C24 C17 C16 118.9(2) . . ?
C10 C17 C16 120.92(19) . . ?
C15 C18 C19 110.7(2) . . ?
C15 C18 H2 109.5 . . ?
C19 C18 H2 109.5 . . ?
C15 C18 H5 109.5 . . ?
C19 C18 H5 109.5 . . ?
H2 C18 H5 108.1 . . ?
N3 C19 C18 109.87(18) . . ?
N3 C19 H4 109.7 . . ?
C18 C19 H4 109.7 . . ?
N3 C19 H3 109.7 . . ?
C18 C19 H3 109.7 . . ?
H4 C19 H3 108.2 . . ?
C12 C20 C21 121.0(2) . . ?
C12 C20 H12 119.5 . . ?
C21 C20 H12 119.5 . . ?
C9 C21 C20 121.5(2) . . ?
C9 C21 H11 119.3 . . ?
C20 C21 H11 119.3 . . ?
C23 C22 C11 121.3(2) . . ?
C23 C22 H15 119.3 . . ?
C11 C22 H15 119.3 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H14 119.8 . . ?
C24 C23 H14 119.8 . . ?
C17 C24 C23 120.4(2) . . ?
C17 C24 H13 119.8 . . ?
C23 C24 H13 119.8 . . ?
C7 C25 C26 119.7(2) . . ?
C7 C25 H18 120.1 . . ?
C26 C25 H18 120.1 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H17 119.6 . . ?
C25 C26 H17 119.6 . . ?
C5 C27 C26 117.6(2) . . ?
C5 C27 H16 121.2 . . ?
C26 C27 H16 121.2 . . ?
C4 C28 C29 120.9(2) . . ?
C4 C28 H21 119.6 . . ?
C29 C28 H21 119.6 . . ?
C1 C29 C28 118.5(2) . . ?
C1 C29 H20 120.8 . . ?
C28 C29 H20 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S1 O2 C5 170.30(17) . . . . ?
O7 S1 O2 C5 -58.35(18) . . . . ?
C4 S1 O2 C5 55.22(19) . . . . ?
O3 N1 C1 C29 1.5(3) . . . . ?
O1 N1 C1 C29 179.0(2) . . . . ?
O3 N1 C1 C2 -174.0(2) . . . . ?
O1 N1 C1 C2 3.6(3) . . . . ?
C29 C1 C2 C3 -3.5(3) . . . . ?
N1 C1 C2 C3 171.70(19) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 N4 -176.60(19) . . . . ?
O5 N4 C3 C2 122.1(2) . . . . ?
O4 N4 C3 C2 -55.2(3) . . . . ?
O5 N4 C3 C4 -55.5(3) . . . . ?
O4 N4 C3 C4 127.2(2) . . . . ?
C2 C3 C4 C28 2.5(3) . . . . ?
N4 C3 C4 C28 179.9(2) . . . . ?
C2 C3 C4 S1 -177.34(16) . . . . ?
N4 C3 C4 S1 0.1(3) . . . . ?
O6 S1 C4 C28 144.16(17) . . . . ?
O7 S1 C4 C28 12.3(2) . . . . ?
O2 S1 C4 C28 -103.90(18) . . . . ?
O6 S1 C4 C3 -36.0(2) . . . . ?
O7 S1 C4 C3 -167.90(18) . . . . ?
O2 S1 C4 C3 75.9(2) . . . . ?
S1 O2 C5 C27 81.1(2) . . . . ?
S1 O2 C5 C6 -101.0(2) . . . . ?
C27 C5 C6 C7 -0.8(3) . . . . ?
O2 C5 C6 C7 -178.66(18) . . . . ?
C5 C6 C7 C25 1.1(3) . . . . ?
C5 C6 C7 N2 -178.84(19) . . . . ?
C16 N2 C7 C25 64.0(3) . . . . ?
C8 N2 C7 C25 -115.7(2) . . . . ?
C16 N2 C7 C6 -116.1(2) . . . . ?
C8 N2 C7 C6 64.2(3) . . . . ?
C16 N2 C8 O9 -180.0(2) . . . . ?
C7 N2 C8 O9 -0.3(3) . . . . ?
C16 N2 C8 C9 1.2(3) . . . . ?
C7 N2 C8 C9 -179.2(2) . . . . ?
O9 C8 C9 C21 -2.5(4) . . . . ?
N2 C8 C9 C21 176.3(2) . . . . ?
O9 C8 C9 C10 178.3(2) . . . . ?
N2 C8 C9 C10 -2.9(3) . . . . ?
C21 C9 C10 C17 -176.6(2) . . . . ?
C8 C9 C10 C17 2.6(3) . . . . ?
C21 C9 C10 C11 2.0(3) . . . . ?
C8 C9 C10 C11 -178.8(2) . . . . ?
C17 C10 C11 C22 1.7(3) . . . . ?
C9 C10 C11 C22 -176.9(2) . . . . ?
C17 C10 C11 C12 179.1(2) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C19 N3 C12 C20 -18.6(3) . . . . ?
C13 N3 C12 C20 111.9(2) . . . . ?
C19 N3 C12 C11 158.4(2) . . . . ?
C13 N3 C12 C11 -71.0(3) . . . . ?
C22 C11 C12 C20 173.7(2) . . . . ?
C10 C11 C12 C20 -3.6(3) . . . . ?
C22 C11 C12 N3 -3.5(3) . . . . ?
C10 C11 C12 N3 179.23(19) . . . . ?
C12 N3 C13 C14 168.3(2) . . . . ?
C19 N3 C13 C14 -59.2(3) . . . . ?
N3 C13 C14 C15 54.9(3) . . . . ?
C13 C14 C15 C18 -52.8(3) . . . . ?
C8 N2 C16 O8 -179.3(2) . . . . ?
C7 N2 C16 O8 1.1(3) . . . . ?
C8 N2 C16 C17 0.8(3) . . . . ?
C7 N2 C16 C17 -178.89(19) . . . . ?
C9 C10 C17 C24 178.4(2) . . . . ?
C11 C10 C17 C24 -0.1(3) . . . . ?
C9 C10 C17 C16 -0.6(3) . . . . ?
C11 C10 C17 C16 -179.2(2) . . . . ?
O8 C16 C17 C24 -0.1(3) . . . . ?
N2 C16 C17 C24 179.8(2) . . . . ?
O8 C16 C17 C10 178.9(2) . . . . ?
N2 C16 C17 C10 -1.1(3) . . . . ?
C14 C15 C18 C19 54.9(3) . . . . ?
C12 N3 C19 C18 -166.77(18) . . . . ?
C13 N3 C19 C18 61.1(2) . . . . ?
C15 C18 C19 N3 -59.2(3) . . . . ?
N3 C12 C20 C21 -178.7(2) . . . . ?
C11 C12 C20 C21 4.3(3) . . . . ?
C10 C9 C21 C20 -1.4(4) . . . . ?
C8 C9 C21 C20 179.3(2) . . . . ?
C12 C20 C21 C9 -1.8(4) . . . . ?
C10 C11 C22 C23 -1.7(3) . . . . ?
C12 C11 C22 C23 -179.1(2) . . . . ?
C11 C22 C23 C24 0.2(4) . . . . ?
C10 C17 C24 C23 -1.4(3) . . . . ?
C16 C17 C24 C23 177.6(2) . . . . ?
C22 C23 C24 C17 1.4(4) . . . . ?
C6 C7 C25 C26 -0.3(3) . . . . ?
N2 C7 C25 C26 179.6(2) . . . . ?
C7 C25 C26 C27 -0.8(3) . . . . ?
C6 C5 C27 C26 -0.3(3) . . . . ?
O2 C5 C27 C26 177.51(19) . . . . ?
C25 C26 C27 C5 1.1(3) . . . . ?
C3 C4 C28 C29 -3.7(3) . . . . ?
S1 C4 C28 C29 176.16(17) . . . . ?
C2 C1 C29 C28 2.4(3) . . . . ?
N1 C1 C29 C28 -172.80(19) . . . . ?
C4 C28 C29 C1 1.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.08
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 1014540'
#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tr1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 N4 O9 S'
_chemical_formula_weight         602.57

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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.1288(11)
_cell_length_b                   11.3679(11)
_cell_length_c                   12.866(2)
_cell_angle_alpha                82.529(3)
_cell_angle_beta                 83.305(2)
_cell_angle_gamma                80.818(2)
_cell_volume                     1300.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needles
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    calcd
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19307
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5112
_reflns_number_gt                2976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0759P)²+1.4431P] 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     SHELXL
_refine_ls_extinction_coef       0.0039(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5112
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.68750(13) 0.28879(9) 0.41377(8) 0.0364(3) Uani 1 1 d . . .
O1 O 0.7931(3) 0.2443(2) 0.3150(2) 0.0321(7) Uani 1 1 d . . .
O2 O 0.7145(4) 0.8687(3) 0.4308(3) 0.0587(9) Uani 1 1 d . . .
O3 O 0.5371(4) 0.8871(3) 0.3289(3) 0.0609(10) Uani 1 1 d . . .
O4 O 0.5461(4) 0.2579(3) 0.4040(3) 0.0527(9) Uani 1 1 d . . .
O5 O 0.7599(4) 0.2496(2) 0.5067(2) 0.0483(8) Uani 1 1 d . . .
O6 O 0.9289(3) 0.3021(2) 0.0974(2) 0.0360(7) Uani 1 1 d . . .
O7 O 1.0836(3) 0.4806(2) 0.3526(2) 0.0433(8) Uani 1 1 d . . .
O8 O 0.3787(4) 0.5351(3) 0.2330(3) 0.0665(11) Uani 1 1 d . . .
O9 O 0.5621(3) 0.3941(3) 0.2089(3) 0.0522(9) Uani 1 1 d . . .
N1 N 0.7730(4) 0.9477(3) 0.0714(3) 0.0403(9) Uani 1 1 d . . .
N2 N 0.9994(3) 0.3926(2) 0.2276(2) 0.0255(7) Uani 1 1 d . . .
N3 N 0.6310(5) 0.8274(3) 0.3826(3) 0.0436(9) Uani 1 1 d . . .
N4 N 0.5013(4) 0.4805(3) 0.2509(3) 0.0373(8) Uani 1 1 d . . .
C1 C 0.6887(5) 1.1839(4) -0.0345(4) 0.0463(12) Uani 1 1 d . . .
H1 H 0.7816 1.2170 -0.0473 0.056 Uiso 1 1 calc R . .
H7 H 0.6105 1.2442 -0.0614 0.056 Uiso 1 1 calc R . .
C2 C 0.7025(6) 1.0738(4) -0.0915(4) 0.0483(12) Uani 1 1 d . . .
H9 H 0.7352 1.0931 -0.1654 0.058 Uiso 1 1 calc R . .
H8 H 0.6063 1.0465 -0.0868 0.058 Uiso 1 1 calc R . .
C3 C 0.8142(5) 0.9757(4) -0.0421(3) 0.0417(11) Uani 1 1 d . . .
H11 H 0.8200 0.9040 -0.0766 0.050 Uiso 1 1 calc R . .
H10 H 0.9120 1.0010 -0.0527 0.050 Uiso 1 1 calc R . .
C4 C 0.8382(5) 0.8364(4) 0.1211(3) 0.0356(10) Uani 1 1 d . . .
C5 C 0.8083(5) 0.7295(3) 0.0847(3) 0.0336(9) Uani 1 1 d . . .
C6 C 0.8780(4) 0.6161(3) 0.1307(3) 0.0284(9) Uani 1 1 d . . .
C7 C 0.8558(4) 0.5121(3) 0.0914(3) 0.0296(9) Uani 1 1 d . . .
C8 C 0.9290(4) 0.3948(3) 0.1349(3) 0.0288(9) Uani 1 1 d . . .
C9 C 1.0502(5) 0.2756(3) 0.2790(3) 0.0286(9) Uani 1 1 d . . .
C10 C 0.9475(5) 0.2021(3) 0.3233(3) 0.0300(9) Uani 1 1 d . . .
C11 C 0.6731(4) 0.4484(3) 0.3943(3) 0.0286(9) Uani 1 1 d . . .
C12 C 0.7482(5) 0.5003(3) 0.4606(3) 0.0336(9) Uani 1 1 d . . .
H2 H 0.8071 0.4514 0.5081 0.040 Uiso 1 1 calc R . .
C13 C 0.7361(5) 0.6242(3) 0.4567(3) 0.0338(10) Uani 1 1 d . . .
H22 H 0.7884 0.6585 0.4998 0.041 Uiso 1 1 calc R . .
C14 C 0.6458(5) 0.6946(3) 0.3885(3) 0.0338(10) Uani 1 1 d . . .
C15 C 0.9913(5) 0.0860(3) 0.3671(3) 0.0406(11) Uani 1 1 d . . .
H20 H 0.9208 0.0368 0.3950 0.049 Uiso 1 1 calc R . .
C16 C 1.1410(6) 0.0445(4) 0.3687(4) 0.0493(13) Uani 1 1 d . . .
H19 H 1.1716 -0.0336 0.3978 0.059 Uiso 1 1 calc R . .
C17 C 1.2482(6) 0.1180(4) 0.3273(3) 0.0461(12) Uani 1 1 d . . .
H18 H 1.3493 0.0898 0.3298 0.055 Uiso 1 1 calc R . .
C18 C 1.2010(5) 0.2335(4) 0.2825(3) 0.0351(10) Uani 1 1 d . . .
H17 H 1.2710 0.2831 0.2545 0.042 Uiso 1 1 calc R . .
C19 C 0.7601(5) 0.5161(4) 0.0141(3) 0.0361(10) Uani 1 1 d . . .
H16 H 0.7488 0.4461 -0.0124 0.043 Uiso 1 1 calc R . .
C20 C 0.6820(5) 0.6250(4) -0.0230(3) 0.0389(10) Uani 1 1 d . . .
H15 H 0.6122 0.6279 -0.0709 0.047 Uiso 1 1 calc R . .
C21 C 0.7075(5) 0.7282(3) 0.0108(3) 0.0360(10) Uani 1 1 d . . .
H14 H 0.6557 0.8007 -0.0164 0.043 Uiso 1 1 calc R . .
C22 C 0.6530(5) 1.1527(4) 0.0822(4) 0.0456(12) Uani 1 1 d . . .
H5 H 0.6511 1.2234 0.1175 0.055 Uiso 1 1 calc R . .
H6 H 0.5545 1.1290 0.0950 0.055 Uiso 1 1 calc R . .
C23 C 0.7631(5) 1.0535(4) 0.1286(4) 0.0426(11) Uani 1 1 d . . .
H4 H 0.8602 1.0795 0.1233 0.051 Uiso 1 1 calc R . .
H3 H 0.7318 1.0330 0.2025 0.051 Uiso 1 1 calc R . .
C24 C 0.9221(5) 0.8282(3) 0.2047(3) 0.0361(10) Uani 1 1 d . . .
H13 H 0.9378 0.8976 0.2301 0.043 Uiso 1 1 calc R . .
C25 C 0.9845(5) 0.7151(4) 0.2522(3) 0.0381(10) Uani 1 1 d . . .
H12 H 1.0399 0.7113 0.3091 0.046 Uiso 1 1 calc R . .
C26 C 0.9652(4) 0.6108(3) 0.2164(3) 0.0318(9) Uani 1 1 d . . .
C27 C 1.0226(4) 0.4939(3) 0.2721(3) 0.0307(9) Uani 1 1 d . . .
C28 C 0.5823(4) 0.5249(3) 0.3264(3) 0.0289(9) Uani 1 1 d . . .
C29 C 0.5654(4) 0.6480(3) 0.3238(3) 0.0328(9) Uani 1 1 d . . .
H21 H 0.5018 0.6977 0.2798 0.039 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.413(3) . ?
S1 O5 1.421(3) . ?
S1 O1 1.590(3) . ?
S1 C11 1.784(4) . ?
O1 C10 1.426(5) . ?
O2 N3 1.218(5) . ?
O3 N3 1.226(5) . ?
O6 C8 1.215(4) . ?
O7 C27 1.213(4) . ?
O8 N4 1.222(4) . ?
O9 N4 1.208(4) . ?
N1 C4 1.415(5) . ?
N1 C3 1.471(6) . ?
N1 C23 1.476(5) . ?
N2 C27 1.406(5) . ?
N2 C8 1.415(5) . ?
N2 C9 1.438(4) . ?
N3 C14 1.487(5) . ?
N4 C28 1.469(5) . ?
C1 C22 1.507(7) . ?
C1 C2 1.513(6) . ?
C1 H1 0.9700 . ?
C1 H7 0.9700 . ?
C2 C3 1.514(6) . ?
C2 H9 0.9700 . ?
C2 H8 0.9700 . ?
C3 H11 0.9700 . ?
C3 H10 0.9700 . ?
C4 C24 1.377(6) . ?
C4 C5 1.433(5) . ?
C5 C21 1.401(5) . ?
C5 C6 1.430(5) . ?
C6 C7 1.396(5) . ?
C6 C26 1.423(5) . ?
C7 C19 1.391(5) . ?
C7 C8 1.464(5) . ?
C9 C10 1.379(5) . ?
C9 C18 1.388(5) . ?
C10 C15 1.383(5) . ?
C11 C12 1.394(5) . ?
C11 C28 1.396(5) . ?
C12 C13 1.390(5) . ?
C12 H2 0.9300 . ?
C13 C14 1.366(6) . ?
C13 H22 0.9300 . ?
C14 C29 1.377(6) . ?
C15 C16 1.374(6) . ?
C15 H20 0.9300 . ?
C16 C17 1.402(7) . ?
C16 H19 0.9300 . ?
C17 C18 1.386(6) . ?
C17 H18 0.9300 . ?
C18 H17 0.9300 . ?
C19 C20 1.383(6) . ?
C19 H16 0.9300 . ?
C20 C21 1.365(5) . ?
C20 H15 0.9300 . ?
C21 H14 0.9300 . ?
C22 C23 1.496(6) . ?
C22 H5 0.9700 . ?
C22 H6 0.9700 . ?
C23 H4 0.9700 . ?
C23 H3 0.9700 . ?
C24 C25 1.412(6) . ?
C24 H13 0.9300 . ?
C25 C26 1.371(5) . ?
C25 H12 0.9300 . ?
C26 C27 1.474(5) . ?
C28 C29 1.379(5) . ?
C29 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O5 120.8(2) . . ?
O4 S1 O1 105.86(17) . . ?
O5 S1 O1 109.32(17) . . ?
O4 S1 C11 108.02(19) . . ?
O5 S1 C11 106.89(18) . . ?
O1 S1 C11 104.86(16) . . ?
C10 O1 S1 120.6(2) . . ?
C4 N1 C3 117.6(3) . . ?
C4 N1 C23 117.1(3) . . ?
C3 N1 C23 111.8(3) . . ?
C27 N2 C8 125.6(3) . . ?
C27 N2 C9 118.6(3) . . ?
C8 N2 C9 115.8(3) . . ?
O2 N3 O3 125.0(4) . . ?
O2 N3 C14 117.4(4) . . ?
O3 N3 C14 117.6(4) . . ?
O9 N4 O8 124.4(4) . . ?
O9 N4 C28 117.7(3) . . ?
O8 N4 C28 117.9(3) . . ?
C22 C1 C2 110.6(4) . . ?
C22 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C22 C1 H7 109.5 . . ?
C2 C1 H7 109.5 . . ?
H1 C1 H7 108.1 . . ?
C1 C2 C3 109.2(4) . . ?
C1 C2 H9 109.8 . . ?
C3 C2 H9 109.8 . . ?
C1 C2 H8 109.8 . . ?
C3 C2 H8 109.8 . . ?
H9 C2 H8 108.3 . . ?
N1 C3 C2 111.7(4) . . ?
N1 C3 H11 109.3 . . ?
C2 C3 H11 109.3 . . ?
N1 C3 H10 109.3 . . ?
C2 C3 H10 109.3 . . ?
H11 C3 H10 107.9 . . ?
C24 C4 N1 122.5(4) . . ?
C24 C4 C5 119.9(4) . . ?
N1 C4 C5 117.6(4) . . ?
C21 C5 C6 117.2(3) . . ?
C21 C5 C4 124.1(4) . . ?
C6 C5 C4 118.6(4) . . ?
C7 C6 C26 121.3(3) . . ?
C7 C6 C5 118.8(3) . . ?
C26 C6 C5 119.9(3) . . ?
C19 C7 C6 121.5(3) . . ?
C19 C7 C8 118.4(3) . . ?
C6 C7 C8 120.1(3) . . ?
O6 C8 N2 119.8(3) . . ?
O6 C8 C7 123.9(3) . . ?
N2 C8 C7 116.2(3) . . ?
C10 C9 C18 119.1(3) . . ?
C10 C9 N2 119.6(3) . . ?
C18 C9 N2 121.3(3) . . ?
C9 C10 C15 121.6(4) . . ?
C9 C10 O1 118.6(3) . . ?
C15 C10 O1 119.6(4) . . ?
C12 C11 C28 117.7(3) . . ?
C12 C11 S1 116.3(3) . . ?
C28 C11 S1 125.7(3) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H2 119.6 . . ?
C11 C12 H2 119.6 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H22 120.6 . . ?
C12 C13 H22 120.6 . . ?
C13 C14 C29 122.7(4) . . ?
C13 C14 N3 119.8(4) . . ?
C29 C14 N3 117.4(4) . . ?
C16 C15 C10 118.8(4) . . ?
C16 C15 H20 120.6 . . ?
C10 C15 H20 120.6 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H19 119.5 . . ?
C17 C16 H19 119.5 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H18 120.6 . . ?
C16 C17 H18 120.6 . . ?
C17 C18 C9 120.5(4) . . ?
C17 C18 H17 119.7 . . ?
C9 C18 H17 119.7 . . ?
C20 C19 C7 119.4(4) . . ?
C20 C19 H16 120.3 . . ?
C7 C19 H16 120.3 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H15 120.1 . . ?
C19 C20 H15 120.1 . . ?
C20 C21 C5 122.9(4) . . ?
C20 C21 H14 118.6 . . ?
C5 C21 H14 118.6 . . ?
C23 C22 C1 112.9(4) . . ?
C23 C22 H5 109.0 . . ?
C1 C22 H5 109.0 . . ?
C23 C22 H6 109.0 . . ?
C1 C22 H6 109.0 . . ?
H5 C22 H6 107.8 . . ?
N1 C23 C22 109.4(4) . . ?
N1 C23 H4 109.8 . . ?
C22 C23 H4 109.8 . . ?
N1 C23 H3 109.8 . . ?
C22 C23 H3 109.8 . . ?
H4 C23 H3 108.3 . . ?
C4 C24 C25 120.5(4) . . ?
C4 C24 H13 119.7 . . ?
C25 C24 H13 119.7 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H12 119.3 . . ?
C24 C25 H12 119.3 . . ?
C25 C26 C6 119.4(4) . . ?
C25 C26 C27 120.2(4) . . ?
C6 C26 C27 120.1(3) . . ?
O7 C27 N2 119.5(3) . . ?
O7 C27 C26 124.9(3) . . ?
N2 C27 C26 115.6(3) . . ?
C29 C28 C11 122.2(4) . . ?
C29 C28 N4 115.3(3) . . ?
C11 C28 N4 122.5(3) . . ?
C14 C29 C28 117.7(4) . . ?
C14 C29 H21 121.2 . . ?
C28 C29 H21 121.2 . . ?

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
O4 S1 O1 C10 -146.8(3) . . . . ?
O5 S1 O1 C10 -15.2(3) . . . . ?
C11 S1 O1 C10 99.1(3) . . . . ?
C22 C1 C2 C3 -53.8(5) . . . . ?
C4 N1 C3 C2 161.1(4) . . . . ?
C23 N1 C3 C2 -59.2(5) . . . . ?
C1 C2 C3 N1 56.5(5) . . . . ?
C3 N1 C4 C24 121.7(4) . . . . ?
C23 N1 C4 C24 -15.9(6) . . . . ?
C3 N1 C4 C5 -61.2(5) . . . . ?
C23 N1 C4 C5 161.2(4) . . . . ?
C24 C4 C5 C21 170.5(4) . . . . ?
N1 C4 C5 C21 -6.6(6) . . . . ?
C24 C4 C5 C6 -5.4(6) . . . . ?
N1 C4 C5 C6 177.4(4) . . . . ?
C21 C5 C6 C7 7.3(6) . . . . ?
C4 C5 C6 C7 -176.5(4) . . . . ?
C21 C5 C6 C26 -171.3(4) . . . . ?
C4 C5 C6 C26 4.9(6) . . . . ?
C26 C6 C7 C19 174.2(4) . . . . ?
C5 C6 C7 C19 -4.4(6) . . . . ?
C26 C6 C7 C8 -3.1(6) . . . . ?
C5 C6 C7 C8 178.3(4) . . . . ?
C27 N2 C8 O6 172.3(4) . . . . ?
C9 N2 C8 O6 -7.9(5) . . . . ?
C27 N2 C8 C7 -9.3(5) . . . . ?
C9 N2 C8 C7 170.5(3) . . . . ?
C19 C7 C8 O6 11.2(6) . . . . ?
C6 C7 C8 O6 -171.4(4) . . . . ?
C19 C7 C8 N2 -167.1(3) . . . . ?
C6 C7 C8 N2 10.3(5) . . . . ?
C27 N2 C9 C10 114.0(4) . . . . ?
C8 N2 C9 C10 -65.9(4) . . . . ?
C27 N2 C9 C18 -67.8(5) . . . . ?
C8 N2 C9 C18 112.3(4) . . . . ?
C18 C9 C10 C15 -2.7(6) . . . . ?
N2 C9 C10 C15 175.5(3) . . . . ?
C18 C9 C10 O1 -177.2(3) . . . . ?
N2 C9 C10 O1 1.1(5) . . . . ?
S1 O1 C10 C9 -104.7(3) . . . . ?
S1 O1 C10 C15 80.7(4) . . . . ?
O4 S1 C11 C12 139.4(3) . . . . ?
O5 S1 C11 C12 8.0(4) . . . . ?
O1 S1 C11 C12 -108.0(3) . . . . ?
O4 S1 C11 C28 -33.8(4) . . . . ?
O5 S1 C11 C28 -165.3(3) . . . . ?
O1 S1 C11 C28 78.7(4) . . . . ?
C28 C11 C12 C13 -1.9(6) . . . . ?
S1 C11 C12 C13 -175.7(3) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C12 C13 C14 C29 0.5(6) . . . . ?
C12 C13 C14 N3 -179.9(3) . . . . ?
O2 N3 C14 C13 8.4(6) . . . . ?
O3 N3 C14 C13 -172.4(4) . . . . ?
O2 N3 C14 C29 -171.9(4) . . . . ?
O3 N3 C14 C29 7.3(6) . . . . ?
C9 C10 C15 C16 1.7(6) . . . . ?
O1 C10 C15 C16 176.1(4) . . . . ?
C10 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C9 0.2(6) . . . . ?
C10 C9 C18 C17 1.7(6) . . . . ?
N2 C9 C18 C17 -176.5(3) . . . . ?
C6 C7 C19 C20 -1.7(6) . . . . ?
C8 C7 C19 C20 175.6(4) . . . . ?
C7 C19 C20 C21 4.7(6) . . . . ?
C19 C20 C21 C5 -1.6(7) . . . . ?
C6 C5 C21 C20 -4.5(6) . . . . ?
C4 C5 C21 C20 179.6(4) . . . . ?
C2 C1 C22 C23 55.1(5) . . . . ?
C4 N1 C23 C22 -162.9(4) . . . . ?
C3 N1 C23 C22 57.1(5) . . . . ?
C1 C22 C23 N1 -55.6(5) . . . . ?
N1 C4 C24 C25 179.7(4) . . . . ?
C5 C4 C24 C25 2.7(6) . . . . ?
C4 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 C6 -1.2(6) . . . . ?
C24 C25 C26 C27 -175.7(4) . . . . ?
C7 C6 C26 C25 179.8(4) . . . . ?
C5 C6 C26 C25 -1.7(6) . . . . ?
C7 C6 C26 C27 -5.7(6) . . . . ?
C5 C6 C26 C27 172.8(4) . . . . ?
C8 N2 C27 O7 179.4(4) . . . . ?
C9 N2 C27 O7 -0.4(6) . . . . ?
C8 N2 C27 C26 1.0(5) . . . . ?
C9 N2 C27 C26 -178.9(3) . . . . ?
C25 C26 C27 O7 2.9(6) . . . . ?
C6 C26 C27 O7 -171.6(4) . . . . ?
C25 C26 C27 N2 -178.8(4) . . . . ?
C6 C26 C27 N2 6.7(5) . . . . ?
C12 C11 C28 C29 -0.1(6) . . . . ?
S1 C11 C28 C29 173.0(3) . . . . ?
C12 C11 C28 N4 178.2(3) . . . . ?
S1 C11 C28 N4 -8.6(6) . . . . ?
O9 N4 C28 C29 141.8(4) . . . . ?
O8 N4 C28 C29 -36.3(5) . . . . ?
O9 N4 C28 C11 -36.7(6) . . . . ?
O8 N4 C28 C11 145.2(4) . . . . ?
C13 C14 C29 C28 -2.4(6) . . . . ?
N3 C14 C29 C28 178.0(3) . . . . ?
C11 C28 C29 C14 2.2(6) . . . . ?
N4 C28 C29 C14 -176.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 1014541'
