# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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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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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 906628'
#TrackingRef '14762_web_deposit_cif_file_0_WeiYu_1350529366.shelx.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H62 N4 O14 S4'
_chemical_formula_weight         1095.30

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   C2/c

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

_cell_length_a                   25.573(4)
_cell_length_b                   6.9899(10)
_cell_length_c                   28.737(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.123(7)
_cell_angle_gamma                90.00
_cell_volume                     4958.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6211
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17353
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.83
_reflns_number_total             5760
_reflns_number_gt                4256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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^)+(0.0878P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5760
_refine_ls_number_parameters     344
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_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 1.116347(19) 0.72846(8) 0.149066(16) 0.01675(15) Uani 1 1 d . . .
S2 S 0.894432(19) 0.75889(8) 0.090785(16) 0.01674(15) Uani 1 1 d . . .
O1 O 1.14739(5) 0.8948(2) 0.17066(5) 0.0236(4) Uani 1 1 d . . .
O2 O 1.14038(5) 0.5473(2) 0.16992(5) 0.0222(3) Uani 1 1 d . . .
O3 O 1.10248(6) 0.7297(2) 0.09648(5) 0.0207(3) Uani 1 1 d . . .
O4 O 0.86401(6) 0.5883(2) 0.09705(5) 0.0268(4) Uani 1 1 d . . .
O5 O 0.86738(6) 0.9347(2) 0.09900(5) 0.0262(4) Uani 1 1 d . . .
O6 O 0.91242(6) 0.7602(2) 0.04712(5) 0.0228(4) Uani 1 1 d . . .
N1 N 0.35827(7) 0.7656(2) 0.22351(6) 0.0196(4) Uani 1 1 d . . .
N2 N 0.14491(7) 0.2334(3) 0.05837(6) 0.0164(4) Uani 1 1 d . . .
C1 C 1.05322(8) 0.7414(3) 0.16492(7) 0.0133(4) Uani 1 1 d . . .
C2 C 1.00483(8) 0.7454(3) 0.12826(7) 0.0138(4) Uani 1 1 d . . .
H2 H 1.0061 0.7447 0.0955 0.017 Uiso 1 1 calc R . .
C3 C 0.95500(8) 0.7504(3) 0.13921(7) 0.0133(4) Uani 1 1 d . . .
C4 C 0.95204(7) 0.7498(3) 0.18760(6) 0.0124(4) Uani 1 1 d . . .
C5 C 1.00113(7) 0.7477(3) 0.22528(6) 0.0117(4) Uani 1 1 d . . .
C6 C 1.05216(7) 0.7440(3) 0.21400(6) 0.0126(4) Uani 1 1 d . . .
C7 C 0.90115(7) 0.7487(3) 0.20053(7) 0.0149(4) Uani 1 1 d . . .
H7 H 0.8682 0.7508 0.1758 0.018 Uiso 1 1 calc R . .
C8 C 0.89925(7) 0.7447(3) 0.24720(7) 0.0149(4) Uani 1 1 d . . .
H8 H 0.8651 0.7423 0.2544 0.018 Uiso 1 1 calc R . .
C9 C 0.38288(9) 0.7869(3) 0.18746(8) 0.0239(5) Uani 1 1 d . . .
H9 H 0.3619 0.8107 0.1555 0.029 Uiso 1 1 calc R . .
C10 C 0.43853(9) 0.7741(3) 0.19727(7) 0.0215(5) Uani 1 1 d . . .
H10 H 0.4556 0.7871 0.1718 0.026 Uiso 1 1 calc R . .
C11 C 0.46992(8) 0.7422(3) 0.24410(7) 0.0168(4) Uani 1 1 d . . .
C12 C 0.44265(9) 0.7146(3) 0.27996(7) 0.0224(5) Uani 1 1 d . . .
H12 H 0.4626 0.6867 0.3120 0.027 Uiso 1 1 calc R . .
C13 C 0.38706(9) 0.7279(3) 0.26888(7) 0.0213(5) Uani 1 1 d . . .
H13 H 0.3689 0.7103 0.2935 0.026 Uiso 1 1 calc R . .
C14 C 0.29805(9) 0.7842(4) 0.21378(9) 0.0275(5) Uani 1 1 d . . .
H14A H 0.2838 0.8548 0.1832 0.033 Uiso 1 1 calc R . .
H14B H 0.2892 0.8588 0.2400 0.033 Uiso 1 1 calc R . .
C15 C 0.27106(8) 0.5917(4) 0.21027(7) 0.0258(5) Uani 1 1 d . . .
H15A H 0.2333 0.6087 0.2125 0.031 Uiso 1 1 calc R . .
H15B H 0.2903 0.5121 0.2379 0.031 Uiso 1 1 calc R . .
C16 C 0.27030(9) 0.4869(4) 0.16365(7) 0.0280(5) Uani 1 1 d . . .
H16A H 0.3071 0.4898 0.1586 0.034 Uiso 1 1 calc R . .
H16B H 0.2457 0.5552 0.1364 0.034 Uiso 1 1 calc R . .
C17 C 0.25162(9) 0.2771(4) 0.16363(8) 0.0301(6) Uani 1 1 d . . .
H17A H 0.2744 0.2107 0.1917 0.045 Uiso 1 1 calc R . .
H17B H 0.2549 0.2138 0.1341 0.045 Uiso 1 1 calc R . .
H17C H 0.2138 0.2736 0.1651 0.045 Uiso 1 1 calc R . .
C18 C 0.16386(8) 0.4036(3) 0.04822(7) 0.0197(4) Uani 1 1 d . . .
H18 H 0.1485 0.5180 0.0567 0.024 Uiso 1 1 calc R . .
C19 C 0.20543(8) 0.4145(3) 0.02567(7) 0.0194(4) Uani 1 1 d . . .
H19 H 0.2187 0.5356 0.0190 0.023 Uiso 1 1 calc R . .
C20 C 0.22799(8) 0.2462(3) 0.01268(7) 0.0155(4) Uani 1 1 d . . .
C21 C 0.20722(8) 0.0721(3) 0.02388(7) 0.0197(4) Uani 1 1 d . . .
H21 H 0.2216 -0.0449 0.0158 0.024 Uiso 1 1 calc R . .
C22 C 0.16575(8) 0.0698(3) 0.04678(7) 0.0198(4) Uani 1 1 d . . .
H22 H 0.1520 -0.0491 0.0543 0.024 Uiso 1 1 calc R . .
C23 C 0.09963(8) 0.2271(3) 0.08211(7) 0.0219(5) Uani 1 1 d . . .
H23A H 0.1050 0.3296 0.1067 0.026 Uiso 1 1 calc R . .
H23B H 0.1006 0.1029 0.0989 0.026 Uiso 1 1 calc R . .
C24 C 0.04457(9) 0.2516(3) 0.04698(7) 0.0253(5) Uani 1 1 d . . .
H24A H 0.0394 0.1512 0.0219 0.030 Uiso 1 1 calc R . .
H24B H 0.0430 0.3774 0.0309 0.030 Uiso 1 1 calc R . .
C25 C -0.00089(9) 0.2393(3) 0.07174(9) 0.0272(5) Uani 1 1 d . . .
H25A H 0.0012 0.1139 0.0881 0.033 Uiso 1 1 calc R . .
H25B H 0.0045 0.3400 0.0968 0.033 Uiso 1 1 calc R . .
C26 C -0.05682(10) 0.2618(4) 0.03780(11) 0.0384(7) Uani 1 1 d . . .
H26A H -0.0600 0.3887 0.0228 0.058 Uiso 1 1 calc R . .
H26B H -0.0842 0.2481 0.0559 0.058 Uiso 1 1 calc R . .
H26C H -0.0625 0.1632 0.0127 0.058 Uiso 1 1 calc R . .
O7 O 0.30157(7) 0.7569(3) 0.06355(6) 0.0302(4) Uani 1 1 d D . .
H7A H 0.3237(12) 0.863(3) 0.0706(11) 0.065(10) Uiso 1 1 d D . .
H7B H 0.3229(11) 0.655(3) 0.0723(10) 0.046(9) Uiso 1 1 d 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 0.0130(2) 0.0248(3) 0.0140(2) -0.00035(19) 0.00629(17) 0.00061(19)
S2 0.0132(2) 0.0253(3) 0.0110(2) 0.00109(19) 0.00187(17) 0.0011(2)
O1 0.0200(7) 0.0300(10) 0.0223(7) -0.0030(6) 0.0083(6) -0.0094(7)
O2 0.0178(7) 0.0288(10) 0.0209(7) 0.0025(6) 0.0067(5) 0.0074(6)
O3 0.0201(7) 0.0304(10) 0.0139(7) 0.0008(6) 0.0086(5) 0.0012(6)
O4 0.0244(7) 0.0355(11) 0.0184(7) -0.0032(7) 0.0019(6) -0.0124(7)
O5 0.0250(8) 0.0346(11) 0.0191(7) 0.0067(7) 0.0061(6) 0.0138(7)
O6 0.0191(7) 0.0386(11) 0.0108(6) 0.0007(6) 0.0038(5) 0.0018(6)
N1 0.0189(8) 0.0177(11) 0.0236(9) 0.0006(7) 0.0084(7) -0.0003(7)
N2 0.0160(8) 0.0220(11) 0.0114(7) 0.0008(6) 0.0039(6) 0.0004(7)
C1 0.0138(9) 0.0126(11) 0.0146(9) 0.0004(7) 0.0057(7) 0.0016(7)
C2 0.0159(9) 0.0131(11) 0.0127(8) -0.0001(7) 0.0043(7) 0.0010(8)
C3 0.0137(9) 0.0124(11) 0.0130(8) -0.0010(7) 0.0023(7) 0.0007(7)
C4 0.0116(8) 0.0128(11) 0.0132(8) 0.0003(7) 0.0039(7) 0.0025(7)
C5 0.0128(8) 0.0107(10) 0.0121(9) 0.0002(7) 0.0041(7) -0.0005(7)
C6 0.0121(8) 0.0130(11) 0.0129(8) 0.0002(7) 0.0037(7) 0.0000(7)
C7 0.0107(8) 0.0180(12) 0.0155(9) 0.0012(7) 0.0026(7) 0.0005(8)
C8 0.0105(8) 0.0175(12) 0.0170(9) -0.0002(8) 0.0043(7) 0.0009(8)
C9 0.0235(11) 0.0278(15) 0.0214(10) 0.0017(9) 0.0074(8) 0.0004(9)
C10 0.0240(11) 0.0233(14) 0.0197(10) 0.0021(8) 0.0099(8) 0.0003(9)
C11 0.0196(10) 0.0139(12) 0.0186(9) -0.0013(7) 0.0080(7) -0.0015(8)
C12 0.0249(11) 0.0270(14) 0.0168(9) 0.0004(8) 0.0084(8) -0.0025(9)
C13 0.0249(11) 0.0217(13) 0.0198(10) -0.0014(8) 0.0101(8) -0.0015(9)
C14 0.0195(10) 0.0348(16) 0.0299(11) 0.0024(10) 0.0095(9) 0.0058(10)
C15 0.0181(10) 0.0298(15) 0.0302(11) 0.0014(10) 0.0076(8) 0.0035(9)
C16 0.0220(10) 0.0334(15) 0.0287(11) 0.0013(10) 0.0070(8) 0.0025(10)
C17 0.0230(11) 0.0367(17) 0.0294(12) -0.0003(10) 0.0048(9) 0.0000(10)
C18 0.0215(10) 0.0205(13) 0.0177(9) 0.0007(8) 0.0061(7) 0.0036(9)
C19 0.0205(10) 0.0190(13) 0.0195(9) -0.0004(8) 0.0065(7) 0.0005(9)
C20 0.0140(9) 0.0183(12) 0.0127(8) 0.0001(7) 0.0010(7) 0.0013(8)
C21 0.0205(10) 0.0180(13) 0.0211(9) -0.0001(8) 0.0064(7) 0.0007(9)
C22 0.0186(9) 0.0199(13) 0.0207(9) 0.0029(8) 0.0046(7) -0.0002(9)
C23 0.0213(10) 0.0318(15) 0.0157(9) 0.0010(8) 0.0103(8) -0.0003(9)
C24 0.0191(10) 0.0395(16) 0.0198(10) 0.0021(9) 0.0094(8) 0.0012(10)
C25 0.0251(11) 0.0284(15) 0.0336(12) 0.0039(10) 0.0179(9) 0.0019(10)
C26 0.0208(11) 0.0482(19) 0.0503(16) 0.0048(12) 0.0165(11) 0.0037(11)
O7 0.0225(8) 0.0217(10) 0.0411(10) 0.0043(8) -0.0012(7) 0.0015(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4527(16) . ?
S1 O3 1.4594(14) . ?
S1 O2 1.4654(16) . ?
S1 C1 1.7905(19) . ?
S2 O6 1.4449(14) . ?
S2 O5 1.4594(16) . ?
S2 O4 1.4603(16) . ?
S2 C3 1.7930(19) . ?
N1 C13 1.345(3) . ?
N1 C9 1.353(3) . ?
N1 C14 1.497(3) . ?
N2 C22 1.340(3) . ?
N2 C18 1.345(3) . ?
N2 C23 1.490(2) . ?
C1 C2 1.401(3) . ?
C1 C6 1.418(2) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(3) . ?
C4 C5 1.428(2) . ?
C4 C7 1.444(3) . ?
C5 C6 1.425(3) . ?
C5 C5 1.437(3) 2_755 ?
C6 C8 1.437(2) 2_755 ?
C7 C8 1.355(3) . ?
C7 H7 0.9500 . ?
C8 C6 1.437(2) 2_755 ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(3) . ?
C11 C11 1.487(4) 2_655 ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.542(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 C20 1.493(4) 7 ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 H7A 0.92(2) . ?
O7 H7B 0.89(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O3 113.31(9) . . ?
O1 S1 O2 113.12(9) . . ?
O3 S1 O2 113.03(9) . . ?
O1 S1 C1 106.23(9) . . ?
O3 S1 C1 105.76(9) . . ?
O2 S1 C1 104.43(9) . . ?
O6 S2 O5 114.00(9) . . ?
O6 S2 O4 114.40(9) . . ?
O5 S2 O4 112.17(10) . . ?
O6 S2 C3 105.54(9) . . ?
O5 S2 C3 104.61(9) . . ?
O4 S2 C3 104.92(9) . . ?
C13 N1 C9 121.14(19) . . ?
C13 N1 C14 118.30(18) . . ?
C9 N1 C14 120.56(18) . . ?
C22 N2 C18 120.78(18) . . ?
C22 N2 C23 119.70(17) . . ?
C18 N2 C23 119.52(17) . . ?
C2 C1 C6 120.37(17) . . ?
C2 C1 S1 119.20(14) . . ?
C6 C1 S1 120.41(14) . . ?
C3 C2 C1 120.81(17) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.70(17) . . ?
C2 C3 S2 118.84(14) . . ?
C4 C3 S2 120.46(15) . . ?
C3 C4 C5 118.96(17) . . ?
C3 C4 C7 122.47(16) . . ?
C5 C4 C7 118.56(16) . . ?
C6 C5 C4 120.25(16) . . ?
C6 C5 C5 120.0(2) . 2_755 ?
C4 C5 C5 119.7(2) . 2_755 ?
C1 C6 C5 118.88(16) . . ?
C1 C6 C8 122.34(17) . 2_755 ?
C5 C6 C8 118.77(16) . 2_755 ?
C8 C7 C4 121.49(17) . . ?
C8 C7 H7 119.3 . . ?
C4 C7 H7 119.3 . . ?
C7 C8 C6 121.41(17) . 2_755 ?
C7 C8 H8 119.3 . . ?
C6 C8 H8 119.3 2_755 . ?
N1 C9 C10 119.82(19) . . ?
N1 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.75(19) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 117.44(19) . . ?
C10 C11 C11 121.4(2) . 2_655 ?
C12 C11 C11 121.1(2) . 2_655 ?
C13 C12 C11 120.20(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C12 120.56(19) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C14 C15 111.50(18) . . ?
N1 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.92(19) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 112.98(19) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 121.0(2) . . ?
N2 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 117.45(18) . . ?
C21 C20 C20 121.6(2) . 7 ?
C19 C20 C20 121.0(2) . 7 ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C21 120.7(2) . . ?
N2 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N2 C23 C24 112.97(16) . . ?
N2 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 112.01(18) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.8(2) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H7A O7 H7B 107(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
O1 S1 C1 C2 122.16(16) . . . . ?
O3 S1 C1 C2 1.47(18) . . . . ?
O2 S1 C1 C2 -118.02(16) . . . . ?
O1 S1 C1 C6 -58.99(18) . . . . ?
O3 S1 C1 C6 -179.68(16) . . . . ?
O2 S1 C1 C6 60.83(17) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
S1 C1 C2 C3 178.33(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 S2 179.10(15) . . . . ?
O6 S2 C3 C2 -0.47(18) . . . . ?
O5 S2 C3 C2 -121.06(16) . . . . ?
O4 S2 C3 C2 120.71(16) . . . . ?
O6 S2 C3 C4 179.22(16) . . . . ?
O5 S2 C3 C4 58.63(18) . . . . ?
O4 S2 C3 C4 -59.60(18) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
S2 C3 C4 C5 -178.50(15) . . . . ?
C2 C3 C4 C7 -177.95(18) . . . . ?
S2 C3 C4 C7 2.4(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C7 C4 C5 C6 178.47(18) . . . . ?
C3 C4 C5 C5 179.80(13) . . . 2_755 ?
C7 C4 C5 C5 -1.0(2) . . . 2_755 ?
C2 C1 C6 C5 1.0(3) . . . . ?
S1 C1 C6 C5 -177.86(15) . . . . ?
C2 C1 C6 C8 -178.48(19) . . . 2_755 ?
S1 C1 C6 C8 2.7(3) . . . 2_755 ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C5 C5 C6 C1 179.13(13) 2_755 . . . ?
C4 C5 C6 C8 179.11(18) . . . 2_755 ?
C5 C5 C6 C8 -1.4(2) 2_755 . . 2_755 ?
C3 C4 C7 C8 178.8(2) . . . . ?
C5 C4 C7 C8 -0.3(3) . . . . ?
C4 C7 C8 C6 0.9(3) . . . 2_755 ?
C13 N1 C9 C10 -1.4(3) . . . . ?
C14 N1 C9 C10 178.4(2) . . . . ?
N1 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 3.0(3) . . . . ?
C9 C10 C11 C11 -175.45(16) . . . 2_655 ?
C10 C11 C12 C13 -2.9(3) . . . . ?
C11 C11 C12 C13 175.62(15) 2_655 . . . ?
C9 N1 C13 C12 1.6(3) . . . . ?
C14 N1 C13 C12 -178.2(2) . . . . ?
C11 C12 C13 N1 0.6(3) . . . . ?
C13 N1 C14 C15 -78.8(2) . . . . ?
C9 N1 C14 C15 101.4(2) . . . . ?
N1 C14 C15 C16 -73.5(2) . . . . ?
C14 C15 C16 C17 170.22(18) . . . . ?
C22 N2 C18 C19 -0.1(3) . . . . ?
C23 N2 C18 C19 -179.22(17) . . . . ?
N2 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C18 C19 C20 C20 178.6(2) . . . 7 ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C20 C21 C22 -179.0(2) 7 . . . ?
C18 N2 C22 C21 -0.3(3) . . . . ?
C23 N2 C22 C21 178.82(17) . . . . ?
C20 C21 C22 N2 0.2(3) . . . . ?
C22 N2 C23 C24 -97.1(2) . . . . ?
C18 N2 C23 C24 82.0(2) . . . . ?
N2 C23 C24 C25 178.45(18) . . . . ?
C23 C24 C25 C26 -179.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O4 0.92(2) 1.93(2) 2.836(2) 168(3) 3_455
O7 H7B O5 0.89(2) 1.95(2) 2.837(2) 173(3) 3_445

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.83
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.093