# Electronic Supplementary Material for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

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#
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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_ww857
_database_code_depnum_ccdc_archive 'CCDC 693305'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H35 N O8 S2'
_chemical_formula_sum            'C30 H35 N O8 S2'
_chemical_formula_weight         601.71

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   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.4976(6)
_cell_length_b                   12.1259(9)
_cell_length_c                   15.2413(12)
_cell_angle_alpha                75.768(3)
_cell_angle_beta                 81.860(4)
_cell_angle_gamma                89.743(4)
_cell_volume                     1506.19(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    228(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      31.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_process_details   Bruker,SADABS

_exptl_special_details           
;
data collected to res=.65A in P-1 with c axis
doubled. one could use xprep to choose an A
lattice rather than P to get current cell.
smaller cell gave reasonable refinement, larger
cell had problems with refinement/solution.
;

_diffrn_ambient_temperature      228(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66367
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         30.51
_reflns_number_total             18076
_reflns_number_gt                16592
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The large Ueq range and large peaks in final difference map point to
unaccounted twinning or missing atoms [solvent disorder]. The top
difference fourier peak is 2.5Angstroms and it is 1.07 Angstroms from H37.
Attempts to include twinning with different domains gave large holes
in final difference map [reversed magnitudes of minimum and maximum
electron densities from original] with no improvement in agreement
factors. The untreated data and results are given.
;

_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^)+(0.1127P)^2^+0.6380P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         18076
_refine_ls_number_parameters     747
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_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 0.71823(8) 0.96652(5) 0.32201(4) 0.02717(13) Uani 1 1 d . . .
S2 S 0.25465(7) 0.56553(5) 0.40587(4) 0.02568(12) Uani 1 1 d . . .
N1 N 0.7509(3) 0.84930(18) 0.39590(15) 0.0247(4) Uani 1 1 d . . .
O1 O 0.6472(3) 1.04198(17) 0.37430(16) 0.0357(5) Uani 1 1 d . . .
O2 O 0.8638(3) 0.9995(2) 0.26121(17) 0.0405(5) Uani 1 1 d . . .
O3 O 0.3269(3) 0.7877(2) 0.57317(18) 0.0405(5) Uani 1 1 d . . .
O4 O 0.3783(2) 0.64552(15) 0.42910(13) 0.0255(3) Uani 1 1 d . . .
O5 O 0.1673(3) 0.64050(19) 0.34446(17) 0.0354(4) Uani 1 1 d . . .
O6 O 0.1732(3) 0.4939(2) 0.48910(16) 0.0386(5) Uani 1 1 d . . .
O7 O 0.8879(3) 0.6167(2) 0.21731(15) 0.0406(5) Uani 1 1 d . . .
O8 O 0.9641(3) 0.44519(19) 0.29028(15) 0.0355(5) Uani 1 1 d . . .
C1 C 0.6107(3) 0.7956(2) 0.46291(16) 0.0217(4) Uani 1 1 d . . .
H1 H 0.5127 0.8176 0.4355 0.026 Uiso 1 1 calc R . .
C2 C 0.6341(3) 0.6658(2) 0.47233(17) 0.0227(4) Uani 1 1 d . . .
H2 H 0.7018 0.6376 0.5204 0.027 Uiso 1 1 calc R . .
C3 C 0.7280(3) 0.6612(2) 0.37982(17) 0.0229(4) Uani 1 1 d . . .
H3 H 0.6560 0.6773 0.3328 0.028 Uiso 1 1 calc R . .
C4 C 0.8458(3) 0.7613(2) 0.3625(2) 0.0284(5) Uani 1 1 d . . .
H4A H 0.9355 0.7402 0.3965 0.034 Uiso 1 1 calc R . .
H4B H 0.8865 0.7882 0.2972 0.034 Uiso 1 1 calc R . .
C5 C 0.5730(4) 0.9342(2) 0.25909(18) 0.0285(5) Uani 1 1 d . . .
C6 C 0.6165(4) 0.8829(3) 0.1867(2) 0.0375(6) Uani 1 1 d . . .
H6 H 0.7239 0.8704 0.1679 0.045 Uiso 1 1 calc R . .
C7 C 0.4974(5) 0.8510(3) 0.1435(2) 0.0402(7) Uani 1 1 d . . .
H7 H 0.5255 0.8171 0.0946 0.048 Uiso 1 1 calc R . .
C8 C 0.3377(5) 0.8678(3) 0.1705(2) 0.0397(7) Uani 1 1 d . . .
C9 C 0.2981(4) 0.9189(3) 0.2422(2) 0.0432(7) Uani 1 1 d . . .
H9 H 0.1907 0.9308 0.2615 0.052 Uiso 1 1 calc R . .
C10 C 0.4156(4) 0.9530(3) 0.2862(2) 0.0381(6) Uani 1 1 d . . .
H10 H 0.3874 0.9886 0.3342 0.046 Uiso 1 1 calc R . .
C11 C 0.2086(6) 0.8305(5) 0.1235(3) 0.0601(12) Uani 1 1 d . . .
H11A H 0.2413 0.8513 0.0578 0.090 Uiso 1 1 calc R . .
H11B H 0.1108 0.8678 0.1383 0.090 Uiso 1 1 calc R . .
H11C H 0.1914 0.7487 0.1444 0.090 Uiso 1 1 calc R . .
C12 C 0.5996(3) 0.8312(2) 0.55189(17) 0.0244(4) Uani 1 1 d . . .
C13 C 0.7318(4) 0.8716(2) 0.5801(2) 0.0301(5) Uani 1 1 d . . .
H13 H 0.8318 0.8760 0.5438 0.036 Uiso 1 1 calc R . .
C14 C 0.7176(4) 0.9057(3) 0.6616(2) 0.0371(6) Uani 1 1 d . . .
H14 H 0.8079 0.9324 0.6803 0.044 Uiso 1 1 calc R . .
C15 C 0.5702(5) 0.9004(3) 0.7152(2) 0.0433(7) Uani 1 1 d . . .
H15 H 0.5605 0.9237 0.7701 0.052 Uiso 1 1 calc R . .
C16 C 0.4360(4) 0.8604(3) 0.6876(2) 0.0378(6) Uani 1 1 d . . .
H16 H 0.3361 0.8566 0.7239 0.045 Uiso 1 1 calc R . .
C17 C 0.4509(4) 0.8264(2) 0.60607(19) 0.0294(5) Uani 1 1 d . . .
C18 C 0.1737(5) 0.7799(4) 0.6262(3) 0.0538(10) Uani 1 1 d . . .
H18A H 0.1732 0.7228 0.6834 0.081 Uiso 1 1 calc R . .
H18B H 0.0950 0.7585 0.5925 0.081 Uiso 1 1 calc R . .
H18C H 0.1482 0.8530 0.6389 0.081 Uiso 1 1 calc R . .
C19 C 0.4792(3) 0.5970(2) 0.49797(16) 0.0230(4) Uani 1 1 d . . .
H19A H 0.4986 0.5170 0.4989 0.028 Uiso 1 1 calc R . .
H19B H 0.4278 0.6011 0.5588 0.028 Uiso 1 1 calc R . .
C20 C 0.3731(3) 0.4822(2) 0.34611(18) 0.0251(5) Uani 1 1 d . . .
C21 C 0.4483(4) 0.5348(2) 0.2588(2) 0.0343(6) Uani 1 1 d . . .
H21 H 0.4344 0.6124 0.2332 0.041 Uiso 1 1 calc R . .
C22 C 0.5448(4) 0.4704(3) 0.2095(2) 0.0368(6) Uani 1 1 d . . .
H22 H 0.5958 0.5047 0.1503 0.044 Uiso 1 1 calc R . .
C23 C 0.5654(4) 0.3562(3) 0.2479(2) 0.0363(6) Uani 1 1 d . . .
C24 C 0.4892(4) 0.3059(2) 0.3352(2) 0.0366(6) Uani 1 1 d . . .
H24 H 0.5032 0.2284 0.3610 0.044 Uiso 1 1 calc R . .
C25 C 0.3933(4) 0.3679(2) 0.3847(2) 0.0317(5) Uani 1 1 d . . .
H25 H 0.3422 0.3332 0.4439 0.038 Uiso 1 1 calc R . .
C26 C 0.6669(6) 0.2869(4) 0.1940(3) 0.0564(11) Uani 1 1 d . . .
H26A H 0.7637 0.2677 0.2205 0.087 Uiso 1 1 calc R . .
H26B H 0.6935 0.3307 0.1311 0.085 Uiso 1 1 calc R . .
H26C H 0.6088 0.2176 0.1955 0.085 Uiso 1 1 calc R . .
C27 C 0.7987(4) 0.5489(2) 0.3823(2) 0.0316(6) Uani 1 1 d . . .
H27A H 0.7145 0.4893 0.4022 0.038 Uiso 1 1 calc R . .
H27B H 0.8736 0.5341 0.4269 0.038 Uiso 1 1 calc R . .
C28 C 0.8882(3) 0.5436(2) 0.2858(2) 0.0290(5) Uani 1 1 d . . .
C29 C 1.0515(5) 0.4366(4) 0.2042(2) 0.0444(8) Uani 1 1 d . . .
H29A H 1.1387 0.4938 0.1845 0.053 Uiso 1 1 calc R . .
H29B H 0.9814 0.4492 0.1571 0.053 Uiso 1 1 calc R . .
C30 C 1.1172(6) 0.3172(4) 0.2183(3) 0.0609(12) Uani 1 1 d . . .
H30A H 1.2006 0.3103 0.2565 0.091 Uiso 1 1 calc R . .
H30B H 1.1604 0.3040 0.1595 0.091 Uiso 1 1 calc R . .
H30C H 1.0324 0.2615 0.2478 0.091 Uiso 1 1 calc R . .
S3 S 1.09668(8) 0.01295(5) 0.83510(4) 0.02558(12) Uani 1 1 d . . .
S4 S 0.66770(7) 0.41994(5) 0.75821(4) 0.02592(12) Uani 1 1 d . . .
N2 N 1.1622(3) 0.13252(18) 0.76321(15) 0.0241(4) Uani 1 1 d . . .
O9 O 1.0541(3) -0.06081(17) 0.78067(15) 0.0337(4) Uani 1 1 d . . .
O10 O 1.2139(3) -0.0212(2) 0.89505(16) 0.0387(5) Uani 1 1 d . . .
O11 O 0.8212(3) 0.1960(2) 0.58883(17) 0.0398(5) Uani 1 1 d . . .
O12 O 0.8037(2) 0.33934(15) 0.73508(13) 0.0250(3) Uani 1 1 d . . .
O13 O 0.5495(3) 0.3458(2) 0.81954(17) 0.0360(4) Uani 1 1 d . . .
O14 O 0.6282(3) 0.4912(2) 0.67511(17) 0.0384(5) Uani 1 1 d . . .
O15 O 1.1981(4) 0.3606(2) 0.94809(18) 0.0468(6) Uani 1 1 d . . .
O16 O 1.3072(3) 0.5330(2) 0.87764(19) 0.0431(5) Uani 1 1 d . . .
C31 C 1.0537(3) 0.1874(2) 0.69736(16) 0.0213(4) Uani 1 1 d . . .
H31 H 0.9426 0.1649 0.7255 0.026 Uiso 1 1 calc R . .
C32 C 1.0801(3) 0.3161(2) 0.68981(16) 0.0224(4) Uani 1 1 d . . .
H32 H 1.1722 0.3447 0.6420 0.027 Uiso 1 1 calc R . .
C33 C 1.1270(3) 0.3189(2) 0.78223(17) 0.0220(4) Uani 1 1 d . . .
H33 H 1.0312 0.3012 0.8291 0.026 Uiso 1 1 calc R . .
C34 C 1.2380(3) 0.2192(2) 0.7988(2) 0.0294(5) Uani 1 1 d . . .
H34A H 1.3450 0.2411 0.7655 0.035 Uiso 1 1 calc R . .
H34B H 1.2449 0.1908 0.8641 0.035 Uiso 1 1 calc R . .
C35 C 0.9193(3) 0.0425(2) 0.89923(17) 0.0265(5) Uani 1 1 d . . .
C36 C 0.9235(4) 0.0879(3) 0.9736(2) 0.0341(6) Uani 1 1 d . . .
H36 H 1.0203 0.0965 0.9948 0.041 Uiso 1 1 calc R . .
C37 C 0.7830(5) 0.1203(3) 1.0162(2) 0.0416(7) Uani 1 1 d . . .
H37 H 0.7856 0.1511 1.0670 0.050 Uiso 1 1 calc R . .
C38 C 0.6375(4) 0.1091(3) 0.9869(2) 0.0356(6) Uani 1 1 d . . .
C39 C 0.6365(4) 0.0614(3) 0.9127(2) 0.0426(7) Uani 1 1 d . . .
H39 H 0.5398 0.0522 0.8917 0.051 Uiso 1 1 calc R . .
C40 C 0.7759(4) 0.0272(3) 0.8695(2) 0.0393(7) Uani 1 1 d . . .
H40 H 0.7733 -0.0062 0.8202 0.047 Uiso 1 1 calc R . .
C41 C 0.4839(5) 0.1471(4) 1.0311(3) 0.0515(9) Uani 1 1 d . . .
H41A H 0.4733 0.1171 1.0969 0.077 Uiso 1 1 calc R . .
H41B H 0.3953 0.1191 1.0081 0.077 Uiso 1 1 calc R . .
H41C H 0.4842 0.2296 1.0169 0.077 Uiso 1 1 calc R . .
C42 C 1.0860(3) 0.1525(2) 0.60783(17) 0.0247(4) Uani 1 1 d . . .
C43 C 1.2315(4) 0.1129(2) 0.57822(19) 0.0299(5) Uani 1 1 d . . .
H43 H 1.3146 0.1095 0.6134 0.036 Uiso 1 1 calc R . .
C44 C 1.2570(4) 0.0779(3) 0.4967(2) 0.0392(7) Uani 1 1 d . . .
H44 H 1.3562 0.0505 0.4773 0.047 Uiso 1 1 calc R . .
C45 C 1.1353(5) 0.0839(3) 0.4449(2) 0.0440(8) Uani 1 1 d . . .
H45 H 1.1525 0.0613 0.3896 0.053 Uiso 1 1 calc R . .
C46 C 0.9883(5) 0.1227(3) 0.4733(2) 0.0400(7) Uani 1 1 d . . .
H46 H 0.9055 0.1253 0.4381 0.048 Uiso 1 1 calc R . .
C47 C 0.9635(4) 0.1578(2) 0.55438(19) 0.0303(5) Uani 1 1 d . . .
C48 C 0.6945(5) 0.2058(4) 0.5363(4) 0.0548(10) Uani 1 1 d . . .
H48A H 0.7284 0.2549 0.4760 0.082 Uiso 1 1 calc R . .
H48B H 0.6040 0.2381 0.5664 0.082 Uiso 1 1 calc R . .
H48C H 0.6645 0.1310 0.5307 0.082 Uiso 1 1 calc R . .
C49 C 0.9382(3) 0.3868(2) 0.66435(17) 0.0254(5) Uani 1 1 d . . .
H49A H 0.9591 0.4667 0.6626 0.030 Uiso 1 1 calc R . .
H49B H 0.9155 0.3821 0.6041 0.030 Uiso 1 1 calc R . .
C50 C 0.7545(3) 0.5039(2) 0.81810(18) 0.0259(5) Uani 1 1 d . . .
C51 C 0.7867(4) 0.4513(2) 0.9056(2) 0.0350(6) Uani 1 1 d . . .
H51 H 0.7651 0.3730 0.9306 0.042 Uiso 1 1 calc R . .
C52 C 0.8522(4) 0.5183(3) 0.9554(2) 0.0381(7) Uani 1 1 d . . .
H52 H 0.8738 0.4843 1.0147 0.046 Uiso 1 1 calc R . .
C53 C 0.8855(4) 0.6333(3) 0.9189(2) 0.0346(6) Uani 1 1 d . . .
C54 C 0.8565(4) 0.6824(3) 0.8307(2) 0.0365(6) Uani 1 1 d . . .
H54 H 0.8820 0.7600 0.8049 0.044 Uiso 1 1 calc R . .
C55 C 0.7903(4) 0.6186(2) 0.77983(19) 0.0319(5) Uani 1 1 d . . .
H55 H 0.7702 0.6529 0.7203 0.038 Uiso 1 1 calc R . .
C56 C 0.9511(6) 0.7037(4) 0.9747(3) 0.0552(10) Uani 1 1 d . . .
H56A H 0.9600 0.6562 1.0350 0.083 Uiso 1 1 calc R . .
H56B H 0.8803 0.7653 0.9805 0.083 Uiso 1 1 calc R . .
H56C H 1.0553 0.7350 0.9447 0.083 Uiso 1 1 calc R . .
C57 C 1.1976(4) 0.4310(2) 0.7835(2) 0.0329(6) Uani 1 1 d . . .
H57A H 1.1239 0.4911 0.7631 0.040 Uiso 1 1 calc R . .
H57B H 1.2966 0.4464 0.7402 0.040 Uiso 1 1 calc R . .
C58 C 1.2333(4) 0.4344(2) 0.8801(2) 0.0322(5) Uani 1 1 d . . .
C59 C 1.3495(6) 0.5434(4) 0.9629(3) 0.0539(10) Uani 1 1 d . . .
H59A H 1.4234 0.4840 0.9849 0.065 Uiso 1 1 calc R . .
H59B H 1.2544 0.5347 1.0089 0.065 Uiso 1 1 calc R . .
C60 C 1.4263(6) 0.6583(5) 0.9479(4) 0.0686(14) Uani 1 1 d . . .
H60A H 1.5218 0.6654 0.9034 0.103 Uiso 1 1 calc R . .
H60B H 1.4541 0.6678 1.0053 0.103 Uiso 1 1 calc R . .
H60C H 1.3530 0.7164 0.9253 0.103 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0306(3) 0.0195(2) 0.0303(3) -0.0053(2) -0.0022(2) 0.0013(2)
S2 0.0196(3) 0.0239(3) 0.0336(3) -0.0082(2) -0.0024(2) -0.0004(2)
N1 0.0234(10) 0.0213(9) 0.0292(10) -0.0069(8) -0.0017(8) 0.0033(7)
O1 0.0447(13) 0.0223(9) 0.0434(11) -0.0123(8) -0.0096(10) 0.0062(8)
O2 0.0379(12) 0.0333(10) 0.0445(12) -0.0036(9) 0.0028(9) -0.0040(9)
O3 0.0235(10) 0.0558(14) 0.0503(13) -0.0326(11) 0.0026(9) -0.0022(9)
O4 0.0236(9) 0.0221(8) 0.0314(9) -0.0072(7) -0.0044(7) -0.0009(6)
O5 0.0258(10) 0.0326(10) 0.0514(12) -0.0133(9) -0.0125(9) 0.0069(8)
O6 0.0330(12) 0.0384(11) 0.0404(11) -0.0095(9) 0.0086(9) -0.0088(9)
O7 0.0503(14) 0.0402(12) 0.0300(10) -0.0085(9) -0.0022(9) 0.0083(10)
O8 0.0396(12) 0.0340(10) 0.0370(10) -0.0177(9) -0.0041(9) 0.0120(9)
C1 0.0192(10) 0.0209(9) 0.0253(10) -0.0064(8) -0.0028(8) 0.0020(8)
C2 0.0212(11) 0.0208(10) 0.0263(10) -0.0054(8) -0.0052(8) 0.0037(8)
C3 0.0215(11) 0.0191(9) 0.0274(10) -0.0048(8) -0.0027(8) 0.0037(8)
C4 0.0216(12) 0.0232(11) 0.0396(13) -0.0092(9) 0.0014(10) 0.0028(9)
C5 0.0335(14) 0.0261(11) 0.0238(11) -0.0022(9) -0.0041(9) 0.0033(10)
C6 0.0458(18) 0.0357(14) 0.0297(13) -0.0072(11) -0.0025(12) 0.0052(13)
C7 0.059(2) 0.0364(15) 0.0275(12) -0.0125(11) -0.0059(13) -0.0027(14)
C8 0.051(2) 0.0371(15) 0.0297(13) -0.0003(11) -0.0138(13) -0.0061(13)
C9 0.0357(17) 0.057(2) 0.0366(15) -0.0088(14) -0.0099(13) 0.0042(15)
C10 0.0363(16) 0.0487(17) 0.0325(13) -0.0155(12) -0.0066(12) 0.0060(13)
C11 0.072(3) 0.071(3) 0.0387(18) -0.0064(17) -0.0213(18) -0.019(2)
C12 0.0284(12) 0.0216(10) 0.0251(10) -0.0086(8) -0.0053(9) 0.0026(9)
C13 0.0287(14) 0.0305(12) 0.0328(12) -0.0084(10) -0.0093(10) -0.0002(10)
C14 0.0434(17) 0.0357(14) 0.0367(14) -0.0124(11) -0.0151(13) -0.0022(12)
C15 0.052(2) 0.0506(19) 0.0340(14) -0.0217(13) -0.0071(13) -0.0010(15)
C16 0.0367(16) 0.0452(16) 0.0352(14) -0.0213(12) 0.0027(12) -0.0002(13)
C17 0.0295(13) 0.0292(12) 0.0323(12) -0.0136(10) -0.0031(10) 0.0011(10)
C18 0.0304(17) 0.069(2) 0.068(2) -0.037(2) 0.0094(15) -0.0110(16)
C19 0.0235(11) 0.0220(10) 0.0226(10) -0.0051(8) -0.0006(8) -0.0003(8)
C20 0.0261(12) 0.0208(10) 0.0297(11) -0.0079(8) -0.0051(9) 0.0022(9)
C21 0.0433(17) 0.0219(11) 0.0353(13) -0.0032(10) -0.0044(12) 0.0016(11)
C22 0.0412(17) 0.0352(14) 0.0300(13) -0.0052(11) 0.0023(11) 0.0035(12)
C23 0.0370(16) 0.0323(13) 0.0429(15) -0.0169(12) -0.0029(12) 0.0025(11)
C24 0.0442(17) 0.0237(12) 0.0425(15) -0.0092(11) -0.0069(13) 0.0068(11)
C25 0.0412(16) 0.0210(11) 0.0318(12) -0.0051(9) -0.0044(11) 0.0019(10)
C26 0.059(2) 0.0450(19) 0.068(3) -0.0310(19) 0.011(2) 0.0072(17)
C27 0.0359(15) 0.0168(10) 0.0401(14) 0.0049(9) -0.0198(11) -0.0081(9)
C28 0.0267(13) 0.0273(11) 0.0360(13) -0.0118(10) -0.0074(10) 0.0028(9)
C29 0.0426(18) 0.060(2) 0.0355(15) -0.0254(15) 0.0011(13) 0.0072(15)
C30 0.062(3) 0.072(3) 0.067(3) -0.047(2) -0.021(2) 0.031(2)
S3 0.0316(3) 0.0196(2) 0.0262(3) -0.0064(2) -0.0051(2) 0.0007(2)
S4 0.0209(3) 0.0246(3) 0.0330(3) -0.0067(2) -0.0075(2) 0.0028(2)
N2 0.0250(11) 0.0206(9) 0.0275(9) -0.0060(7) -0.0064(8) -0.0025(7)
O9 0.0465(13) 0.0209(8) 0.0358(10) -0.0136(7) -0.0013(9) -0.0027(8)
O10 0.0440(13) 0.0350(10) 0.0351(10) -0.0006(8) -0.0135(9) 0.0078(9)
O11 0.0279(11) 0.0537(14) 0.0490(13) -0.0285(11) -0.0155(9) 0.0104(9)
O12 0.0234(9) 0.0204(8) 0.0308(8) -0.0057(6) -0.0035(7) 0.0013(6)
O13 0.0223(10) 0.0374(11) 0.0488(12) -0.0136(9) -0.0015(8) -0.0037(8)
O14 0.0401(13) 0.0391(11) 0.0405(11) -0.0105(9) -0.0203(10) 0.0107(9)
O15 0.0607(17) 0.0442(13) 0.0386(11) -0.0131(10) -0.0124(11) -0.0026(12)
O16 0.0480(14) 0.0382(12) 0.0531(13) -0.0261(10) -0.0143(11) -0.0055(10)
C31 0.0193(10) 0.0226(10) 0.0232(10) -0.0072(8) -0.0041(8) 0.0005(8)
C32 0.0228(11) 0.0216(10) 0.0226(10) -0.0048(8) -0.0040(8) -0.0017(8)
C33 0.0206(11) 0.0212(10) 0.0263(10) -0.0082(8) -0.0059(8) -0.0029(8)
C34 0.0257(12) 0.0245(11) 0.0427(14) -0.0113(10) -0.0154(10) 0.0003(9)
C35 0.0301(13) 0.0260(11) 0.0234(10) -0.0074(8) -0.0018(9) -0.0016(9)
C36 0.0385(16) 0.0393(14) 0.0286(12) -0.0151(11) -0.0068(11) 0.0004(12)
C37 0.055(2) 0.0431(16) 0.0290(13) -0.0166(12) -0.0016(13) 0.0046(14)
C38 0.0398(16) 0.0322(13) 0.0298(12) -0.0024(10) 0.0025(11) 0.0026(11)
C39 0.0316(16) 0.054(2) 0.0416(16) -0.0130(14) -0.0011(12) -0.0038(14)
C40 0.0386(17) 0.0493(18) 0.0341(14) -0.0181(13) -0.0046(12) -0.0067(13)
C41 0.045(2) 0.060(2) 0.0417(17) -0.0043(16) 0.0053(15) 0.0106(17)
C42 0.0272(12) 0.0222(10) 0.0258(10) -0.0073(8) -0.0047(9) -0.0009(8)
C43 0.0276(13) 0.0307(12) 0.0303(12) -0.0081(10) 0.0004(10) 0.0020(10)
C44 0.0394(17) 0.0423(16) 0.0360(14) -0.0152(12) 0.0034(12) 0.0047(13)
C45 0.061(2) 0.0438(17) 0.0318(14) -0.0196(13) -0.0036(14) 0.0108(15)
C46 0.0487(19) 0.0446(17) 0.0334(14) -0.0169(12) -0.0157(13) 0.0065(14)
C47 0.0318(14) 0.0299(12) 0.0327(12) -0.0128(10) -0.0077(10) 0.0027(10)
C48 0.044(2) 0.062(2) 0.073(3) -0.030(2) -0.0362(19) 0.0175(17)
C49 0.0249(12) 0.0245(10) 0.0254(10) -0.0037(8) -0.0038(9) 0.0027(9)
C50 0.0257(12) 0.0219(10) 0.0288(11) -0.0040(8) -0.0034(9) -0.0016(9)
C51 0.0417(17) 0.0256(12) 0.0341(13) 0.0008(10) -0.0081(12) -0.0034(11)
C52 0.0451(18) 0.0380(15) 0.0293(13) -0.0016(11) -0.0106(12) -0.0030(13)
C53 0.0387(16) 0.0311(13) 0.0361(13) -0.0101(11) -0.0090(11) -0.0030(11)
C54 0.0446(17) 0.0257(12) 0.0383(14) -0.0049(10) -0.0081(12) -0.0043(11)
C55 0.0397(16) 0.0232(11) 0.0308(12) -0.0025(9) -0.0060(11) -0.0013(10)
C56 0.074(3) 0.0457(19) 0.051(2) -0.0157(16) -0.0203(19) -0.0139(19)
C57 0.0239(13) 0.0210(11) 0.0462(15) 0.0008(10) 0.0043(11) 0.0034(9)
C58 0.0294(14) 0.0292(12) 0.0409(14) -0.0145(11) -0.0042(11) 0.0004(10)
C59 0.053(2) 0.070(3) 0.052(2) -0.0349(19) -0.0158(17) -0.0081(19)
C60 0.058(3) 0.080(3) 0.088(3) -0.057(3) -0.012(2) -0.010(2)

_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 O2 1.430(3) . ?
S1 O1 1.433(2) . ?
S1 N1 1.632(2) . ?
S1 C5 1.766(3) . ?
S2 O5 1.423(2) . ?
S2 O6 1.434(2) . ?
S2 O4 1.566(2) . ?
S2 C20 1.746(3) . ?
N1 C4 1.480(3) . ?
N1 C1 1.491(3) . ?
O3 C17 1.361(4) . ?
O3 C18 1.422(4) . ?
O4 C19 1.460(3) . ?
O7 C28 1.191(4) . ?
O8 C28 1.346(3) . ?
O8 C29 1.441(4) . ?
C1 C12 1.513(3) . ?
C1 C2 1.559(3) . ?
C1 H1 0.9900 . ?
C2 C19 1.511(4) . ?
C2 C3 1.532(4) . ?
C2 H2 0.9900 . ?
C3 C27 1.481(4) . ?
C3 C4 1.524(4) . ?
C3 H3 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C10 1.378(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9400 . ?
C7 C8 1.390(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.386(5) . ?
C8 C11 1.518(5) . ?
C9 C10 1.395(5) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.390(4) . ?
C12 C17 1.401(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.397(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9400 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C25 1.386(4) . ?
C20 C21 1.390(4) . ?
C21 C22 1.397(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.386(5) . ?
C23 C26 1.503(5) . ?
C24 C25 1.378(4) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.573(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C29 C30 1.525(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
S3 O10 1.438(2) . ?
S3 O9 1.440(2) . ?
S3 N2 1.633(2) . ?
S3 C35 1.762(3) . ?
S4 O13 1.421(2) . ?
S4 O14 1.429(2) . ?
S4 O12 1.568(2) . ?
S4 C50 1.752(3) . ?
N2 C34 1.483(3) . ?
N2 C31 1.492(3) . ?
O11 C47 1.374(4) . ?
O11 C48 1.417(4) . ?
O12 C49 1.467(3) . ?
O15 C58 1.193(4) . ?
O16 C58 1.342(4) . ?
O16 C59 1.431(4) . ?
C31 C42 1.514(3) . ?
C31 C32 1.552(3) . ?
C31 H31 0.9900 . ?
C32 C49 1.516(4) . ?
C32 C33 1.525(3) . ?
C32 H32 0.9900 . ?
C33 C57 1.494(4) . ?
C33 C34 1.524(4) . ?
C33 H33 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.381(4) . ?
C35 C40 1.387(4) . ?
C36 C37 1.380(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.391(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.392(5) . ?
C38 C41 1.506(5) . ?
C39 C40 1.385(5) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C43 1.381(4) . ?
C42 C47 1.402(4) . ?
C43 C44 1.398(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9400 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9400 . ?
C46 C47 1.392(4) . ?
C46 H46 0.9400 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C55 1.387(4) . ?
C50 C51 1.394(4) . ?
C51 C52 1.405(4) . ?
C51 H51 0.9400 . ?
C52 C53 1.383(4) . ?
C52 H52 0.9400 . ?
C53 C54 1.385(4) . ?
C53 C56 1.503(5) . ?
C54 C55 1.392(4) . ?
C54 H54 0.9400 . ?
C55 H55 0.9400 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 C58 1.556(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C59 C60 1.493(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?

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
O2 S1 O1 120.04(14) . . ?
O2 S1 N1 106.97(14) . . ?
O1 S1 N1 106.28(12) . . ?
O2 S1 C5 108.69(14) . . ?
O1 S1 C5 106.78(14) . . ?
N1 S1 C5 107.49(12) . . ?
O5 S2 O6 120.00(15) . . ?
O5 S2 O4 104.26(12) . . ?
O6 S2 O4 109.40(13) . . ?
O5 S2 C20 109.13(13) . . ?
O6 S2 C20 109.27(14) . . ?
O4 S2 C20 103.45(12) . . ?
C4 N1 C1 110.3(2) . . ?
C4 N1 S1 118.47(18) . . ?
C1 N1 S1 115.98(17) . . ?
C17 O3 C18 117.9(3) . . ?
C19 O4 S2 118.79(15) . . ?
C28 O8 C29 113.7(3) . . ?
N1 C1 C12 112.5(2) . . ?
N1 C1 C2 103.17(19) . . ?
C12 C1 C2 114.5(2) . . ?
N1 C1 H1 108.8 . . ?
C12 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
C19 C2 C3 114.7(2) . . ?
C19 C2 C1 113.0(2) . . ?
C3 C2 C1 103.50(19) . . ?
C19 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C27 C3 C4 115.8(2) . . ?
C27 C3 C2 112.1(2) . . ?
C4 C3 C2 101.4(2) . . ?
C27 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
N1 C4 C3 103.8(2) . . ?
N1 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N1 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C10 C5 C6 120.6(3) . . ?
C10 C5 S1 119.1(2) . . ?
C6 C5 S1 120.2(2) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C11 120.3(4) . . ?
C7 C8 C11 121.3(3) . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 119.8(3) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.2(2) . . ?
C13 C12 C1 121.9(2) . . ?
C17 C12 C1 118.9(2) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O3 C17 C16 123.9(3) . . ?
O3 C17 C12 115.7(2) . . ?
C16 C17 C12 120.4(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C2 107.06(19) . . ?
O4 C19 H19A 110.3 . . ?
C2 C19 H19A 110.3 . . ?
O4 C19 H19B 110.3 . . ?
C2 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C25 C20 C21 121.1(3) . . ?
C25 C20 S2 121.3(2) . . ?
C21 C20 S2 117.7(2) . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 C26 120.4(3) . . ?
C22 C23 C26 119.9(3) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C27 C28 111.5(2) . . ?
C3 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C3 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
O7 C28 O8 124.2(3) . . ?
O7 C28 C27 124.6(2) . . ?
O8 C28 C27 111.2(2) . . ?
O8 C29 C30 107.5(3) . . ?
O8 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O8 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 S3 O9 119.91(14) . . ?
O10 S3 N2 107.02(13) . . ?
O9 S3 N2 106.26(12) . . ?
O10 S3 C35 109.09(14) . . ?
O9 S3 C35 107.00(14) . . ?
N2 S3 C35 106.88(12) . . ?
O13 S4 O14 119.87(15) . . ?
O13 S4 O12 104.43(12) . . ?
O14 S4 O12 109.29(13) . . ?
O13 S4 C50 109.02(14) . . ?
O14 S4 C50 109.16(14) . . ?
O12 S4 C50 103.85(12) . . ?
C34 N2 C31 110.50(19) . . ?
C34 N2 S3 118.30(18) . . ?
C31 N2 S3 116.15(17) . . ?
C47 O11 C48 118.0(3) . . ?
C49 O12 S4 118.93(15) . . ?
C58 O16 C59 115.4(3) . . ?
N2 C31 C42 112.3(2) . . ?
N2 C31 C32 103.01(18) . . ?
C42 C31 C32 115.2(2) . . ?
N2 C31 H31 108.7 . . ?
C42 C31 H31 108.7 . . ?
C32 C31 H31 108.7 . . ?
C49 C32 C33 114.7(2) . . ?
C49 C32 C31 113.5(2) . . ?
C33 C32 C31 103.67(18) . . ?
C49 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C57 C33 C34 115.1(2) . . ?
C57 C33 C32 113.4(2) . . ?
C34 C33 C32 101.8(2) . . ?
C57 C33 H33 108.7 . . ?
C34 C33 H33 108.7 . . ?
C32 C33 H33 108.7 . . ?
N2 C34 C33 103.4(2) . . ?
N2 C34 H34A 111.1 . . ?
C33 C34 H34A 111.1 . . ?
N2 C34 H34B 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C40 120.5(3) . . ?
C36 C35 S3 120.7(2) . . ?
C40 C35 S3 118.6(2) . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 122.4(3) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 C41 122.9(3) . . ?
C39 C38 C41 119.4(3) . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 119.7(3) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 118.9(2) . . ?
C43 C42 C31 122.0(2) . . ?
C47 C42 C31 119.1(2) . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
O11 C47 C46 123.9(3) . . ?
O11 C47 C42 115.7(2) . . ?
C46 C47 C42 120.3(3) . . ?
O11 C48 H48A 109.5 . . ?
O11 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O11 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 C32 106.37(19) . . ?
O12 C49 H49A 110.5 . . ?
C32 C49 H49A 110.5 . . ?
O12 C49 H49B 110.5 . . ?
C32 C49 H49B 110.5 . . ?
H49A C49 H49B 108.6 . . ?
C55 C50 C51 121.1(3) . . ?
C55 C50 S4 121.2(2) . . ?
C51 C50 S4 117.7(2) . . ?
C50 C51 C52 118.3(3) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.1(3) . . ?
C52 C53 C56 120.1(3) . . ?
C54 C53 C56 120.8(3) . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 119.1(3) . . ?
C50 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C33 C57 C58 112.5(2) . . ?
C33 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C33 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
O15 C58 O16 124.0(3) . . ?
O15 C58 C57 125.0(3) . . ?
O16 C58 C57 111.0(3) . . ?
O16 C59 C60 108.1(4) . . ?
O16 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O16 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

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
O2 S1 N1 C4 -41.6(2) . . . . ?
O1 S1 N1 C4 -171.0(2) . . . . ?
C5 S1 N1 C4 74.9(2) . . . . ?
O2 S1 N1 C1 -176.35(19) . . . . ?
O1 S1 N1 C1 54.3(2) . . . . ?
C5 S1 N1 C1 -59.8(2) . . . . ?
O5 S2 O4 C19 174.44(19) . . . . ?
O6 S2 O4 C19 44.9(2) . . . . ?
C20 S2 O4 C19 -71.4(2) . . . . ?
C4 N1 C1 C12 127.3(2) . . . . ?
S1 N1 C1 C12 -94.4(2) . . . . ?
C4 N1 C1 C2 3.5(3) . . . . ?
S1 N1 C1 C2 141.70(17) . . . . ?
N1 C1 C2 C19 -152.4(2) . . . . ?
C12 C1 C2 C19 85.0(3) . . . . ?
N1 C1 C2 C3 -27.8(2) . . . . ?
C12 C1 C2 C3 -150.3(2) . . . . ?
C19 C2 C3 C27 -71.3(3) . . . . ?
C1 C2 C3 C27 165.2(2) . . . . ?
C19 C2 C3 C4 164.6(2) . . . . ?
C1 C2 C3 C4 41.1(2) . . . . ?
C1 N1 C4 C3 22.3(3) . . . . ?
S1 N1 C4 C3 -114.8(2) . . . . ?
C27 C3 C4 N1 -160.4(2) . . . . ?
C2 C3 C4 N1 -38.8(2) . . . . ?
O2 S1 C5 C10 -149.4(2) . . . . ?
O1 S1 C5 C10 -18.5(3) . . . . ?
N1 S1 C5 C10 95.2(3) . . . . ?
O2 S1 C5 C6 35.1(3) . . . . ?
O1 S1 C5 C6 165.9(2) . . . . ?
N1 S1 C5 C6 -80.4(2) . . . . ?
C10 C5 C6 C7 -0.3(4) . . . . ?
S1 C5 C6 C7 175.2(2) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C11 -178.9(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C11 C8 C9 C10 179.7(4) . . . . ?
C6 C5 C10 C9 1.0(5) . . . . ?
S1 C5 C10 C9 -174.5(3) . . . . ?
C8 C9 C10 C5 -0.9(5) . . . . ?
N1 C1 C12 C13 -22.8(3) . . . . ?
C2 C1 C12 C13 94.6(3) . . . . ?
N1 C1 C12 C17 155.4(2) . . . . ?
C2 C1 C12 C17 -87.3(3) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C1 C12 C13 C14 178.9(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C18 O3 C17 C16 -1.2(5) . . . . ?
C18 O3 C17 C12 179.3(3) . . . . ?
C15 C16 C17 O3 -179.1(3) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C13 C12 C17 O3 178.9(3) . . . . ?
C1 C12 C17 O3 0.7(4) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C1 C12 C17 C16 -178.9(3) . . . . ?
S2 O4 C19 C2 149.89(17) . . . . ?
C3 C2 C19 O4 -62.3(2) . . . . ?
C1 C2 C19 O4 55.9(3) . . . . ?
O5 S2 C20 C25 -140.6(2) . . . . ?
O6 S2 C20 C25 -7.6(3) . . . . ?
O4 S2 C20 C25 108.8(2) . . . . ?
O5 S2 C20 C21 40.2(3) . . . . ?
O6 S2 C20 C21 173.2(2) . . . . ?
O4 S2 C20 C21 -70.3(3) . . . . ?
C25 C20 C21 C22 0.4(5) . . . . ?
S2 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C21 C22 C23 C26 178.9(4) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C26 C23 C24 C25 -178.7(4) . . . . ?
C23 C24 C25 C20 0.1(5) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
S2 C20 C25 C24 -179.4(2) . . . . ?
C4 C3 C27 C28 -66.9(3) . . . . ?
C2 C3 C27 C28 177.4(2) . . . . ?
C29 O8 C28 O7 2.0(5) . . . . ?
C29 O8 C28 C27 -178.6(3) . . . . ?
C3 C27 C28 O7 -6.2(4) . . . . ?
C3 C27 C28 O8 174.5(2) . . . . ?
C28 O8 C29 C30 -174.8(3) . . . . ?
O10 S3 N2 C34 -41.6(2) . . . . ?
O9 S3 N2 C34 -170.8(2) . . . . ?
C35 S3 N2 C34 75.2(2) . . . . ?
O10 S3 N2 C31 -176.61(18) . . . . ?
O9 S3 N2 C31 54.2(2) . . . . ?
C35 S3 N2 C31 -59.8(2) . . . . ?
O13 S4 O12 C49 172.95(19) . . . . ?
O14 S4 O12 C49 43.5(2) . . . . ?
C50 S4 O12 C49 -72.8(2) . . . . ?
C34 N2 C31 C42 128.9(2) . . . . ?
S3 N2 C31 C42 -92.7(2) . . . . ?
C34 N2 C31 C32 4.3(3) . . . . ?
S3 N2 C31 C32 142.71(17) . . . . ?
N2 C31 C32 C49 -153.4(2) . . . . ?
C42 C31 C32 C49 84.0(3) . . . . ?
N2 C31 C32 C33 -28.3(2) . . . . ?
C42 C31 C32 C33 -151.0(2) . . . . ?
C49 C32 C33 C57 -70.1(3) . . . . ?
C31 C32 C33 C57 165.6(2) . . . . ?
C49 C32 C33 C34 165.6(2) . . . . ?
C31 C32 C33 C34 41.3(2) . . . . ?
C31 N2 C34 C33 21.2(3) . . . . ?
S3 N2 C34 C33 -116.1(2) . . . . ?
C57 C33 C34 N2 -161.3(2) . . . . ?
C32 C33 C34 N2 -38.2(3) . . . . ?
O10 S3 C35 C36 33.2(3) . . . . ?
O9 S3 C35 C36 164.3(2) . . . . ?
N2 S3 C35 C36 -82.2(3) . . . . ?
O10 S3 C35 C40 -151.5(3) . . . . ?
O9 S3 C35 C40 -20.4(3) . . . . ?
N2 S3 C35 C40 93.1(3) . . . . ?
C40 C35 C36 C37 -1.6(5) . . . . ?
S3 C35 C36 C37 173.6(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C39 1.2(5) . . . . ?
C36 C37 C38 C41 -178.3(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C41 C38 C39 C40 179.0(4) . . . . ?
C38 C39 C40 C35 -1.2(6) . . . . ?
C36 C35 C40 C39 2.3(5) . . . . ?
S3 C35 C40 C39 -173.0(3) . . . . ?
N2 C31 C42 C43 -23.2(3) . . . . ?
C32 C31 C42 C43 94.3(3) . . . . ?
N2 C31 C42 C47 155.2(2) . . . . ?
C32 C31 C42 C47 -87.3(3) . . . . ?
C47 C42 C43 C44 -0.4(4) . . . . ?
C31 C42 C43 C44 178.0(3) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C47 1.0(6) . . . . ?
C48 O11 C47 C46 -3.4(5) . . . . ?
C48 O11 C47 C42 178.4(3) . . . . ?
C45 C46 C47 O11 -179.0(3) . . . . ?
C45 C46 C47 C42 -0.9(5) . . . . ?
C43 C42 C47 O11 178.8(3) . . . . ?
C31 C42 C47 O11 0.4(4) . . . . ?
C43 C42 C47 C46 0.6(4) . . . . ?
C31 C42 C47 C46 -177.8(3) . . . . ?
S4 O12 C49 C32 150.90(17) . . . . ?
C33 C32 C49 O12 -60.9(3) . . . . ?
C31 C32 C49 O12 58.1(3) . . . . ?
O13 S4 C50 C55 -139.1(3) . . . . ?
O14 S4 C50 C55 -6.5(3) . . . . ?
O12 S4 C50 C55 110.0(3) . . . . ?
O13 S4 C50 C51 41.0(3) . . . . ?
O14 S4 C50 C51 173.7(2) . . . . ?
O12 S4 C50 C51 -69.9(3) . . . . ?
C55 C50 C51 C52 1.9(5) . . . . ?
S4 C50 C51 C52 -178.2(3) . . . . ?
C50 C51 C52 C53 -0.5(5) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C51 C52 C53 C56 178.2(4) . . . . ?
C52 C53 C54 C55 2.0(5) . . . . ?
C56 C53 C54 C55 -177.6(4) . . . . ?
C51 C50 C55 C54 -1.3(5) . . . . ?
S4 C50 C55 C54 178.8(3) . . . . ?
C53 C54 C55 C50 -0.6(5) . . . . ?
C34 C33 C57 C58 -67.4(3) . . . . ?
C32 C33 C57 C58 175.9(2) . . . . ?
C59 O16 C58 O15 2.7(5) . . . . ?
C59 O16 C58 C57 -178.3(3) . . . . ?
C33 C57 C58 O15 -5.6(4) . . . . ?
C33 C57 C58 O16 175.4(2) . . . . ?
C58 O16 C59 C60 -178.6(4) . . . . ?

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
C1 H1 O4 0.99 2.41 2.873(3) 107.7 .
C2 H2 O14 0.99 2.58 3.283(3) 128.3 .
C3 H3 O4 0.99 2.57 2.955(3) 102.8 .
C4 H4A O5 0.98 2.45 3.104(3) 124.2 1_655
C4 H4B O2 0.98 2.50 2.914(4) 105.3 .
C10 H10 O1 0.94 2.50 2.885(4) 104.6 .
C13 H13 N1 0.94 2.54 2.869(4) 100.7 .
C19 H19B O3 0.98 2.46 3.032(3) 116.5 .
C24 H24 O1 0.94 2.54 3.413(4) 154.1 1_545
C25 H25 O6 0.94 2.59 2.948(4) 103.3 .
C31 H31 O12 0.99 2.44 2.895(3) 107.2 .
C32 H32 O6 0.99 2.57 3.274(3) 127.6 1_655
C33 H33 O12 0.99 2.54 2.931(3) 103.2 .
C34 H34A O13 0.98 2.50 3.158(3) 124.3 1_655
C34 H34B O10 0.98 2.51 2.917(4) 105.0 .
C40 H40 O9 0.94 2.50 2.888(4) 104.7 .
C43 H43 N2 0.94 2.54 2.866(4) 100.7 .
C49 H49B O11 0.98 2.47 3.053(4) 117.6 .
C54 H54 O9 0.94 2.54 3.408(4) 152.7 1_565
C55 H55 O14 0.94 2.59 2.948(4) 103.2 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.497
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.099