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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_l02
#TrackingRef 'web_deposit_cif_file_0_IvanHuc_1319808504.cpd1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59.75 H68.50 N9 O13 S0.75'
_chemical_formula_weight         1144.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   32.1171(17)
_cell_length_b                   21.4790(10)
_cell_length_c                   20.6782(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.445(3)
_cell_angle_gamma                90.00
_cell_volume                     11763.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    5417
_cell_measurement_theta_min      6.55
_cell_measurement_theta_max      72.24

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81422
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         6.55
_diffrn_reflns_theta_max         72.24
_reflns_number_total             10898
_reflns_number_gt                5417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          
;
Refinement of 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)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10898
_refine_ls_number_parameters     793
_refine_ls_number_restraints     797
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2407
_refine_ls_wR_factor_gt          0.2260
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
O1 O 0.20110(10) 0.17851(12) -0.17864(16) 0.0830(8) Uani 1 1 d U . .
O2 O 0.20217(14) 0.20021(15) -0.2776(2) 0.1270(12) Uani 1 1 d U . .
N3 N 0.20000(11) 0.21608(16) -0.2228(2) 0.0743(8) Uani 1 1 d U . .
C4 C 0.19526(12) 0.28321(16) -0.2134(2) 0.0634(9) Uani 1 1 d U . .
C5 C 0.19244(14) 0.3213(2) -0.2698(2) 0.0800(11) Uani 1 1 d U . .
H5 H 0.1930 0.3035 -0.3109 0.096 Uiso 1 1 calc R . .
C6 C 0.18878(15) 0.3859(2) -0.2665(2) 0.0822(11) Uani 1 1 d U . .
H6 H 0.1858 0.4115 -0.3058 0.099 Uiso 1 1 calc R . .
C7 C 0.18957(14) 0.41102(17) -0.2057(3) 0.0796(11) Uani 1 1 d U . .
H7 H 0.1884 0.4545 -0.2020 0.095 Uiso 1 1 calc R . .
C8 C 0.19212(12) 0.37291(16) -0.1470(2) 0.0654(9) Uani 1 1 d U . .
C9 C 0.19295(12) 0.30736(15) -0.1529(2) 0.0586(8) Uani 1 1 d U . .
N10 N 0.19130(10) 0.26927(12) -0.10078(16) 0.0599(7) Uani 1 1 d U . .
C11 C 0.19160(11) 0.29623(15) -0.0426(2) 0.0576(8) Uani 1 1 d U . .
C12 C 0.19430(12) 0.36021(15) -0.0291(2) 0.0642(9) Uani 1 1 d U . .
H12 H 0.1959 0.3764 0.0145 0.077 Uiso 1 1 calc R . .
C13 C 0.19452(13) 0.39855(16) -0.0818(2) 0.0685(10) Uani 1 1 d U . .
O14 O 0.19678(10) 0.46153(10) -0.07702(16) 0.0841(8) Uani 1 1 d U . .
C15 C 0.20243(16) 0.49044(16) -0.0095(3) 0.0853(12) Uani 1 1 d U . .
H15A H 0.2321 0.4736 0.0388 0.102 Uiso 1 1 calc R . .
H15B H 0.1725 0.4825 -0.0091 0.102 Uiso 1 1 calc R . .
C16 C 0.20883(16) 0.56002(17) -0.0152(3) 0.0919(13) Uani 1 1 d U . .
H16 H 0.2374 0.5659 -0.0203 0.110 Uiso 1 1 calc R . .
C17 C 0.22306(18) 0.59035(18) 0.0621(3) 0.1154(16) Uani 1 1 d U . .
H17A H 0.1965 0.5829 0.0700 0.173 Uiso 1 1 calc R . .
H17B H 0.2273 0.6348 0.0597 0.173 Uiso 1 1 calc R . .
H17C H 0.2544 0.5725 0.1053 0.173 Uiso 1 1 calc R . .
C18 C 0.16126(17) 0.58751(18) -0.0887(3) 0.1025(14) Uani 1 1 d U . .
H18A H 0.1565 0.5689 -0.1352 0.154 Uiso 1 1 calc R . .
H18B H 0.1652 0.6322 -0.0899 0.154 Uiso 1 1 calc R . .
H18C H 0.1321 0.5787 -0.0875 0.154 Uiso 1 1 calc R . .
C19 C 0.18774(12) 0.25326(15) 0.0098(2) 0.0582(8) Uani 1 1 d U . .
O20 O 0.19147(8) 0.27227(10) 0.06960(14) 0.0695(6) Uani 1 1 d U . .
N21 N 0.18043(9) 0.19312(12) -0.01332(15) 0.0571(7) Uani 1 1 d U . .
H21 H 0.1769 0.1863 -0.0576 0.069 Uiso 1 1 calc R . .
C22 C 0.17765(12) 0.14040(14) 0.0235(2) 0.0568(8) Uani 1 1 d U . .
C23 C 0.18171(12) 0.14027(16) 0.0929(2) 0.0609(9) Uani 1 1 d U . .
H23 H 0.1851 0.1781 0.1184 0.073 Uiso 1 1 calc R . .
C24 C 0.18077(13) 0.08380(16) 0.1266(2) 0.0660(9) Uani 1 1 d U . .
H24 H 0.1827 0.0845 0.1737 0.079 Uiso 1 1 calc R . .
C25 C 0.17711(13) 0.02828(16) 0.0922(2) 0.0653(9) Uani 1 1 d U . .
H25 H 0.1782 -0.0090 0.1169 0.078 Uiso 1 1 calc R . .
C26 C 0.17174(12) 0.02636(14) 0.02016(19) 0.0575(8) Uani 1 1 d U . .
C27 C 0.16969(12) 0.08300(14) -0.01697(19) 0.0555(8) Uani 1 1 d U . .
N28 N 0.15954(9) 0.08540(11) -0.09046(16) 0.0557(7) Uani 1 1 d U . .
C29 C 0.15301(12) 0.03212(14) -0.12665(19) 0.0540(8) Uani 1 1 d U . .
C30 C 0.15749(12) -0.02716(14) -0.0936(2) 0.0584(8) Uani 1 1 d U . .
H30 H 0.1541 -0.0638 -0.1210 0.070 Uiso 1 1 calc R . .
C31 C 0.16691(12) -0.02931(14) -0.0208(2) 0.0592(9) Uani 1 1 d U . .
O32 O 0.17280(9) -0.08237(10) 0.01923(13) 0.0695(7) Uani 1 1 d U . .
C33 C 0.16169(14) -0.14050(14) -0.0217(2) 0.0703(10) Uani 1 1 d U . .
H33A H 0.1801 -0.1435 -0.0465 0.084 Uiso 1 1 calc R . .
H33B H 0.1255 -0.1435 -0.0626 0.084 Uiso 1 1 calc R . .
C34 C 0.17761(15) -0.19226(15) 0.0371(2) 0.0743(10) Uani 1 1 d U . .
H34 H 0.1646 -0.1831 0.0696 0.089 Uiso 1 1 calc R . .
C35 C 0.23443(16) -0.19682(19) 0.0901(2) 0.0902(12) Uani 1 1 d U . .
H35A H 0.2475 -0.2081 0.0594 0.135 Uiso 1 1 calc R . .
H35B H 0.2440 -0.2284 0.1298 0.135 Uiso 1 1 calc R . .
H35C H 0.2483 -0.1570 0.1153 0.135 Uiso 1 1 calc R . .
C36 C 0.15374(17) -0.25323(16) -0.0077(3) 0.0954(13) Uani 1 1 d U . .
H36A H 0.1677 -0.2640 -0.0373 0.143 Uiso 1 1 calc R . .
H36B H 0.1175 -0.2479 -0.0434 0.143 Uiso 1 1 calc R . .
H36C H 0.1609 -0.2863 0.0292 0.143 Uiso 1 1 calc R . .
C37 C 0.13595(12) 0.03479(15) -0.2114(2) 0.0559(8) Uani 1 1 d U . .
O38 O 0.14111(8) -0.00970(10) -0.24348(13) 0.0670(6) Uani 1 1 d U . .
N39 N 0.11291(10) 0.08869(11) -0.24581(15) 0.0569(7) Uani 1 1 d U . .
H39 H 0.1081 0.1134 -0.2173 0.068 Uiso 1 1 calc R . .
C40 C 0.09527(11) 0.11134(15) -0.32105(19) 0.0567(8) Uani 1 1 d U . .
C41 C 0.09246(12) 0.07748(15) -0.3802(2) 0.0618(9) Uani 1 1 d U . .
H41 H 0.1006 0.0349 -0.3735 0.074 Uiso 1 1 calc R . .
C42 C 0.07723(12) 0.10782(16) -0.4511(2) 0.0653(9) Uani 1 1 d U . .
H42 H 0.0740 0.0845 -0.4922 0.078 Uiso 1 1 calc R . .
C43 C 0.06718(12) 0.16996(16) -0.4612(2) 0.0643(9) Uani 1 1 d U . .
H43 H 0.0588 0.1893 -0.5079 0.077 Uiso 1 1 calc R . .
C44 C 0.06925(11) 0.20557(15) -0.40198(19) 0.0569(8) Uani 1 1 d U . .
C45 C 0.08043(11) 0.17555(14) -0.33326(19) 0.0535(8) Uani 1 1 d U . .
N46 N 0.07901(9) 0.20457(12) -0.27664(15) 0.0556(7) Uani 1 1 d U . .
C47 C 0.06827(11) 0.26448(15) -0.28592(19) 0.0565(8) Uani 1 1 d U . .
C48 C 0.06080(12) 0.30060(16) -0.34769(19) 0.0610(9) Uani 1 1 d U . .
H48 H 0.0554 0.3438 -0.3496 0.073 Uiso 1 1 calc R . .
C49 C 0.06164(12) 0.27099(16) -0.4054(2) 0.0628(9) Uani 1 1 d U . .
O50 O 0.05541(9) 0.29964(10) -0.46898(14) 0.0738(7) Uani 1 1 d U . .
C51 C 0.05202(15) 0.36673(16) -0.4717(2) 0.0775(11) Uani 1 1 d U . .
H51A H 0.0796 0.3843 -0.4217 0.093 Uiso 1 1 calc R . .
H51B H 0.0199 0.3798 -0.4806 0.093 Uiso 1 1 calc R . .
C52 C 0.05537(17) 0.39005(18) -0.5378(2) 0.0918(12) Uani 1 1 d U . .
H52 H 0.0881 0.3762 -0.5270 0.110 Uiso 1 1 calc R . .
C53 C 0.0146(2) 0.3628(2) -0.6141(3) 0.147(2) Uani 1 1 d U . .
H53A H -0.0180 0.3766 -0.6268 0.221 Uiso 1 1 calc R . .
H53B H 0.0163 0.3177 -0.6105 0.221 Uiso 1 1 calc R . .
H53C H 0.0188 0.3762 -0.6549 0.221 Uiso 1 1 calc R . .
C54 C 0.0550(2) 0.46068(18) -0.5380(3) 0.1157(16) Uani 1 1 d U . .
H54A H 0.0596 0.4758 -0.5778 0.174 Uiso 1 1 calc R . .
H54B H 0.0823 0.4759 -0.4870 0.174 Uiso 1 1 calc R . .
H54C H 0.0230 0.4755 -0.5494 0.174 Uiso 1 1 calc R . .
C55 C 0.06588(12) 0.29586(16) -0.2230(2) 0.0600(8) Uani 1 1 d U . .
O56 O 0.06610(9) 0.35291(10) -0.21813(14) 0.0758(7) Uani 1 1 d U . .
N57 N 0.06316(9) 0.25569(12) -0.17498(15) 0.0588(7) Uani 1 1 d U . .
H57 H 0.0609 0.2165 -0.1872 0.071 Uiso 1 1 calc R . .
C58 C 0.06349(12) 0.26880(15) -0.1082(2) 0.0579(8) Uani 1 1 d U . .
C59 C 0.06898(12) 0.32745(16) -0.0780(2) 0.0637(9) Uani 1 1 d U . .
H59 H 0.0715 0.3622 -0.1032 0.076 Uiso 1 1 calc R . .
C60 C 0.07087(13) 0.33496(17) -0.0083(2) 0.0692(10) Uani 1 1 d U . .
H60 H 0.0748 0.3751 0.0127 0.083 Uiso 1 1 calc R . .
C61 C 0.06715(13) 0.28542(16) 0.0287(2) 0.0667(9) Uani 1 1 d U . .
H61 H 0.0687 0.2916 0.0750 0.080 Uiso 1 1 calc R . .
C62 C 0.06098(12) 0.22463(15) -0.00153(19) 0.0586(8) Uani 1 1 d U . .
C63 C 0.05845(11) 0.21601(15) -0.07151(19) 0.0565(8) Uani 1 1 d U . .
N64 N 0.05184(9) 0.15867(12) -0.10497(15) 0.0578(7) Uani 1 1 d U . .
C65 C 0.04625(12) 0.11008(15) -0.07004(19) 0.0584(8) Uani 1 1 d U . .
C66 C 0.04875(12) 0.11374(16) -0.0010(2) 0.0649(9) Uani 1 1 d U . .
H66 H 0.0447 0.0779 0.0211 0.078 Uiso 1 1 calc R . .
C67 C 0.05731(12) 0.17140(16) 0.0349(2) 0.0623(9) Uani 1 1 d U . .
O68 O 0.06215(9) 0.18141(10) 0.10301(13) 0.0706(7) Uani 1 1 d U . .
C69 C 0.06651(14) 0.12869(16) 0.1494(2) 0.0746(10) Uani 1 1 d U . .
H69A H 0.0906 0.0984 0.1530 0.090 Uiso 1 1 calc R . .
H69B H 0.0337 0.1082 0.1257 0.090 Uiso 1 1 calc R . .
C70 C 0.08481(16) 0.15300(19) 0.2295(2) 0.0840(11) Uani 1 1 d U . .
H70 H 0.0865 0.1172 0.2610 0.101 Uiso 1 1 calc R . .
C71 C 0.13808(17) 0.1790(2) 0.2700(2) 0.0981(13) Uani 1 1 d U . .
H71A H 0.1606 0.1464 0.2749 0.147 Uiso 1 1 calc R . .
H71B H 0.1494 0.1941 0.3217 0.147 Uiso 1 1 calc R . .
H71C H 0.1381 0.2129 0.2391 0.147 Uiso 1 1 calc R . .
C72 C 0.0484(2) 0.2003(3) 0.2269(3) 0.139(2) Uani 1 1 d U . .
H72A H 0.0476 0.2374 0.1994 0.209 Uiso 1 1 calc R . .
H72B H 0.0596 0.2112 0.2799 0.209 Uiso 1 1 calc R . .
H72C H 0.0148 0.1824 0.1996 0.209 Uiso 1 1 calc R . .
C73 C 0.03636(12) 0.04821(15) -0.1093(2) 0.0606(9) Uani 1 1 d U . .
O74 O 0.02548(9) 0.00233(11) -0.08585(14) 0.0799(7) Uani 1 1 d U . .
N75 N 0.04093(10) 0.04563(12) -0.16910(16) 0.0627(7) Uani 1 1 d U . .
H75 H 0.0521 0.0783 -0.1797 0.075 Uiso 1 1 calc R . .
C76 C 0.02804(11) -0.00949(15) -0.21767(19) 0.0624(9) Uani 1 1 d U . .
H76A H 0.0366 -0.0469 -0.1854 0.075 Uiso 1 1 calc R . .
H76B H 0.0475 -0.0100 -0.2408 0.075 Uiso 1 1 calc R . .
S75 S 0.19572(8) 0.42353(9) 0.15002(11) 0.1213(6) Uani 0.75 1 d PU . .
O76 O 0.15891(14) 0.47241(18) 0.1259(3) 0.1138(14) Uani 0.75 1 d PU . .
C77 C 0.1832(3) 0.3577(3) 0.1912(4) 0.0968(19) Uani 0.75 1 d PU . .
C78 C 0.2530(2) 0.4495(2) 0.2250(4) 0.118(2) Uani 0.75 1 d PU . .
O79 O 0.0414(3) 0.5050(3) 0.2679(5) 0.151(3) Uani 0.50 1 d PDU . .
C80 C 0.0575(6) 0.5183(6) 0.3499(9) 0.205(6) Uani 0.50 1 d PDU . .
O81 O 0.0709(4) 0.4805(4) 0.7202(8) 0.217(6) Uani 0.50 1 d PDU . .
C82 C 0.0260(6) 0.4592(6) 0.6551(12) 0.248(10) Uani 0.50 1 d PDU . .
O84 O 0.9064(4) 0.4588(4) 0.3321(8) 0.244(6) Uani 0.50 1 d P . .
O85 O 0.2011(4) 0.4391(5) 0.2208(6) 0.100(2) Uani 0.25 1 d PDU . .
C86 C 0.1759(9) 0.3824(9) 0.2130(16) 0.112(5) Uani 0.25 1 d PDU . .


_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
O1 N3 1.204(4) . ?
O2 N3 1.223(4) . ?
N3 C4 1.474(4) . ?
C4 C5 1.386(5) . ?
C4 C9 1.395(4) . ?
C5 C6 1.397(5) . ?
C6 C7 1.357(5) . ?
C7 C8 1.427(5) . ?
C8 C9 1.415(4) . ?
C8 C13 1.417(5) . ?
C9 N10 1.377(4) . ?
N10 C11 1.330(4) . ?
C11 C12 1.396(4) . ?
C11 C19 1.481(5) . ?
C12 C13 1.369(5) . ?
C13 O14 1.355(4) . ?
O14 C15 1.442(4) . ?
C15 C16 1.522(5) . ?
C16 C17 1.536(6) . ?
C16 C18 1.539(5) . ?
C19 O20 1.242(4) . ?
C19 N21 1.351(4) . ?
N21 C22 1.395(4) . ?
C22 C23 1.367(4) . ?
C22 C27 1.430(4) . ?
C23 C24 1.407(4) . ?
C24 C25 1.359(4) . ?
C25 C26 1.399(5) . ?
C26 C31 1.422(4) . ?
C26 C27 1.420(4) . ?
C27 N28 1.363(4) . ?
N28 C29 1.318(4) . ?
C29 C30 1.414(4) . ?
C29 C37 1.513(5) . ?
C30 C31 1.357(4) . ?
C31 O32 1.358(4) . ?
O32 C33 1.436(4) . ?
C33 C34 1.508(4) . ?
C34 C35 1.510(5) . ?
C34 C36 1.536(5) . ?
C37 O38 1.227(4) . ?
C37 N39 1.341(4) . ?
N39 C40 1.408(4) . ?
C40 C41 1.382(4) . ?
C40 C45 1.434(4) . ?
C41 C42 1.414(4) . ?
C42 C43 1.361(4) . ?
C43 C44 1.414(4) . ?
C44 C45 1.410(4) . ?
C44 C49 1.421(4) . ?
C45 N46 1.350(4) . ?
N46 C47 1.318(4) . ?
C47 C48 1.394(4) . ?
C47 C55 1.505(5) . ?
C48 C49 1.365(5) . ?
C49 O50 1.361(4) . ?
O50 C51 1.444(4) . ?
C51 C52 1.515(5) . ?
C52 C53 1.488(6) . ?
C52 C54 1.517(5) . ?
C55 O56 1.229(4) . ?
C55 N57 1.356(4) . ?
N57 C58 1.404(4) . ?
C58 C59 1.373(4) . ?
C58 C63 1.423(4) . ?
C59 C60 1.417(5) . ?
C60 C61 1.355(5) . ?
C61 C62 1.412(4) . ?
C62 C67 1.410(4) . ?
C62 C63 1.415(4) . ?
C63 N64 1.369(4) . ?
N64 C65 1.338(4) . ?
C65 C66 1.386(4) . ?
C65 C73 1.494(4) . ?
C66 C67 1.389(4) . ?
C67 O68 1.345(4) . ?
O68 C69 1.439(4) . ?
C69 C70 1.503(5) . ?
C70 C72 1.527(5) . ?
C70 C71 1.523(5) . ?
C73 O74 1.232(4) . ?
C73 N75 1.327(4) . ?
N75 C76 1.453(4) . ?
C76 C76 1.519(6) 2_554 ?
S75 O85 1.413(10) . ?
S75 O76 1.443(4) . ?
S75 C78 1.695(5) . ?
S75 C77 1.808(7) . ?
S75 C86 1.95(2) . ?
O76 O85 1.786(12) . ?
C77 C86 0.81(2) . ?
C77 O85 1.836(12) . ?
C78 O85 1.635(13) . ?
O79 C80 1.494(14) . ?
O79 O81 1.738(15) 6_565 ?
O81 C82 1.380(13) . ?
O81 O79 1.738(15) 6_566 ?
O85 C86 1.420(17) . ?

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 N3 O2 121.5(3) . . ?
O1 N3 C4 121.1(3) . . ?
O2 N3 C4 117.3(4) . . ?
C5 C4 C9 121.6(3) . . ?
C5 C4 N3 115.4(3) . . ?
C9 C4 N3 122.9(3) . . ?
C4 C5 C6 120.8(4) . . ?
C7 C6 C5 118.8(4) . . ?
C6 C7 C8 121.5(4) . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 C7 119.5(3) . . ?
C13 C8 C7 122.1(3) . . ?
N10 C9 C4 121.7(3) . . ?
N10 C9 C8 120.9(3) . . ?
C4 C9 C8 117.4(3) . . ?
C11 N10 C9 117.7(3) . . ?
N10 C11 C12 125.3(3) . . ?
N10 C11 C19 115.5(3) . . ?
C12 C11 C19 119.2(3) . . ?
C13 C12 C11 117.4(3) . . ?
O14 C13 C12 124.5(3) . . ?
O14 C13 C8 115.4(3) . . ?
C12 C13 C8 120.1(3) . . ?
C13 O14 C15 118.2(3) . . ?
O14 C15 C16 107.3(3) . . ?
C15 C16 C17 108.1(4) . . ?
C15 C16 C18 110.5(3) . . ?
C17 C16 C18 114.2(3) . . ?
O20 C19 N21 124.5(3) . . ?
O20 C19 C11 121.5(3) . . ?
N21 C19 C11 114.0(3) . . ?
C19 N21 C22 129.4(3) . . ?
C23 C22 N21 125.3(3) . . ?
C23 C22 C27 119.5(3) . . ?
N21 C22 C27 115.2(3) . . ?
C22 C23 C24 120.3(3) . . ?
C25 C24 C23 121.2(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C31 124.4(3) . . ?
C25 C26 C27 119.4(3) . . ?
C31 C26 C27 116.2(3) . . ?
N28 C27 C26 123.0(3) . . ?
N28 C27 C22 118.1(3) . . ?
C26 C27 C22 119.0(3) . . ?
C29 N28 C27 117.5(3) . . ?
N28 C29 C30 124.6(3) . . ?
N28 C29 C37 117.5(3) . . ?
C30 C29 C37 117.8(3) . . ?
C31 C30 C29 117.7(3) . . ?
O32 C31 C30 124.8(3) . . ?
O32 C31 C26 114.3(3) . . ?
C30 C31 C26 120.9(3) . . ?
C31 O32 C33 117.9(3) . . ?
O32 C33 C34 107.9(3) . . ?
C33 C34 C35 110.7(3) . . ?
C33 C34 C36 108.4(3) . . ?
C35 C34 C36 111.6(3) . . ?
O38 C37 N39 126.0(3) . . ?
O38 C37 C29 121.7(3) . . ?
N39 C37 C29 112.1(3) . . ?
C37 N39 C40 129.9(3) . . ?
C41 C40 N39 125.5(3) . . ?
C41 C40 C45 120.1(3) . . ?
N39 C40 C45 114.4(3) . . ?
C40 C41 C42 119.1(3) . . ?
C43 C42 C41 121.6(3) . . ?
C42 C43 C44 120.4(3) . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 C49 116.1(3) . . ?
C43 C44 C49 124.7(3) . . ?
N46 C45 C44 123.3(3) . . ?
N46 C45 C40 117.5(3) . . ?
C44 C45 C40 119.2(3) . . ?
C47 N46 C45 117.3(3) . . ?
N46 C47 C48 124.9(3) . . ?
N46 C47 C55 116.7(3) . . ?
C48 C47 C55 118.4(3) . . ?
C49 C48 C47 117.6(3) . . ?
O50 C49 C48 124.7(3) . . ?
O50 C49 C44 115.0(3) . . ?
C48 C49 C44 120.4(3) . . ?
C49 O50 C51 117.1(3) . . ?
O50 C51 C52 108.8(3) . . ?
C53 C52 C51 111.0(4) . . ?
C53 C52 C54 112.9(4) . . ?
C51 C52 C54 109.3(4) . . ?
O56 C55 N57 125.0(3) . . ?
O56 C55 C47 121.1(3) . . ?
N57 C55 C47 113.8(3) . . ?
C55 N57 C58 128.7(3) . . ?
C59 C58 N57 124.0(3) . . ?
C59 C58 C63 120.8(3) . . ?
N57 C58 C63 115.1(3) . . ?
C58 C59 C60 119.2(3) . . ?
C61 C60 C59 121.2(3) . . ?
C60 C61 C62 120.7(3) . . ?
C67 C62 C63 117.8(3) . . ?
C67 C62 C61 123.1(3) . . ?
C63 C62 C61 119.1(3) . . ?
N64 C63 C62 122.5(3) . . ?
N64 C63 C58 118.6(3) . . ?
C62 C63 C58 118.9(3) . . ?
C65 N64 C63 117.3(3) . . ?
N64 C65 C66 124.4(3) . . ?
N64 C65 C73 116.9(3) . . ?
C66 C65 C73 118.7(3) . . ?
C67 C66 C65 118.6(3) . . ?
O68 C67 C66 124.9(3) . . ?
O68 C67 C62 115.8(3) . . ?
C66 C67 C62 119.3(3) . . ?
C67 O68 C69 118.9(3) . . ?
O68 C69 C70 106.9(3) . . ?
C69 C70 C72 112.2(4) . . ?
C69 C70 C71 110.5(3) . . ?
C72 C70 C71 112.1(4) . . ?
O74 C73 N75 122.6(3) . . ?
O74 C73 C65 121.2(3) . . ?
N75 C73 C65 116.2(3) . . ?
C73 N75 C76 122.7(3) . . ?
N75 C76 C76 109.9(2) . 2_554 ?
O85 S75 O76 77.4(4) . . ?
O85 S75 C78 62.7(5) . . ?
O76 S75 C78 109.3(3) . . ?
O85 S75 C77 68.2(5) . . ?
O76 S75 C77 112.1(3) . . ?
C78 S75 C77 104.0(4) . . ?
O85 S75 C86 46.6(7) . . ?
O76 S75 C86 92.7(6) . . ?
C78 S75 C86 97.7(8) . . ?
C77 S75 C86 24.6(6) . . ?
S75 O76 O85 50.5(3) . . ?
C86 C77 S75 87.7(16) . . ?
C86 C77 O85 47.6(15) . . ?
S75 C77 O85 45.6(4) . . ?
O85 C78 S75 50.2(4) . . ?
C80 O79 O81 131.2(9) . 6_565 ?
C82 O81 O79 90.5(12) . 6_566 ?
S75 O85 C86 87.2(11) . . ?
S75 O85 C78 67.1(6) . . ?
C86 O85 C78 128.4(10) . . ?
S75 O85 O76 52.0(4) . . ?
C86 O85 O76 100.9(12) . . ?
C78 O85 O76 96.9(8) . . ?
S75 O85 C77 66.2(4) . . ?
C86 O85 C77 25.0(9) . . ?
C78 O85 C77 105.4(5) . . ?
O76 O85 C77 96.6(5) . . ?
C77 C86 O85 107(2) . . ?
C77 C86 S75 67.7(17) . . ?
O85 C86 S75 46.3(7) . . ?

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 N3 C4 C5 -177.6(3) . . . . ?
O2 N3 C4 C5 1.6(5) . . . . ?
O1 N3 C4 C9 1.5(5) . . . . ?
O2 N3 C4 C9 -179.3(3) . . . . ?
C9 C4 C5 C6 2.1(5) . . . . ?
N3 C4 C5 C6 -178.8(3) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C5 C6 C7 C8 -2.4(6) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C6 C7 C8 C13 178.0(3) . . . . ?
C5 C4 C9 N10 174.2(3) . . . . ?
N3 C4 C9 N10 -4.8(5) . . . . ?
C5 C4 C9 C8 -5.5(5) . . . . ?
N3 C4 C9 C8 175.5(3) . . . . ?
C13 C8 C9 N10 6.1(5) . . . . ?
C7 C8 C9 N10 -174.7(3) . . . . ?
C13 C8 C9 C4 -174.2(3) . . . . ?
C7 C8 C9 C4 5.0(5) . . . . ?
C4 C9 N10 C11 176.8(3) . . . . ?
C8 C9 N10 C11 -3.5(5) . . . . ?
C9 N10 C11 C12 -1.1(5) . . . . ?
C9 N10 C11 C19 177.7(3) . . . . ?
N10 C11 C12 C13 2.9(5) . . . . ?
C19 C11 C12 C13 -175.9(3) . . . . ?
C11 C12 C13 O14 179.7(3) . . . . ?
C11 C12 C13 C8 -0.1(5) . . . . ?
C9 C8 C13 O14 176.0(3) . . . . ?
C7 C8 C13 O14 -3.2(5) . . . . ?
C9 C8 C13 C12 -4.2(5) . . . . ?
C7 C8 C13 C12 176.6(3) . . . . ?
C12 C13 O14 C15 4.0(5) . . . . ?
C8 C13 O14 C15 -176.2(3) . . . . ?
C13 O14 C15 C16 174.8(3) . . . . ?
O14 C15 C16 C17 -171.4(3) . . . . ?
O14 C15 C16 C18 63.0(4) . . . . ?
N10 C11 C19 O20 174.5(3) . . . . ?
C12 C11 C19 O20 -6.6(5) . . . . ?
N10 C11 C19 N21 -5.0(4) . . . . ?
C12 C11 C19 N21 173.9(3) . . . . ?
O20 C19 N21 C22 -3.0(5) . . . . ?
C11 C19 N21 C22 176.5(3) . . . . ?
C19 N21 C22 C23 0.5(5) . . . . ?
C19 N21 C22 C27 -179.8(3) . . . . ?
N21 C22 C23 C24 -176.9(3) . . . . ?
C27 C22 C23 C24 3.4(5) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C26 -3.1(5) . . . . ?
C24 C25 C26 C31 -179.1(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 N28 -173.3(3) . . . . ?
C31 C26 C27 N28 5.3(5) . . . . ?
C25 C26 C27 C22 5.5(5) . . . . ?
C31 C26 C27 C22 -175.9(3) . . . . ?
C23 C22 C27 N28 172.0(3) . . . . ?
N21 C22 C27 N28 -7.8(4) . . . . ?
C23 C22 C27 C26 -6.9(5) . . . . ?
N21 C22 C27 C26 173.4(3) . . . . ?
C26 C27 N28 C29 -2.2(5) . . . . ?
C22 C27 N28 C29 179.0(3) . . . . ?
C27 N28 C29 C30 -2.2(5) . . . . ?
C27 N28 C29 C37 173.2(3) . . . . ?
N28 C29 C30 C31 3.1(5) . . . . ?
C37 C29 C30 C31 -172.3(3) . . . . ?
C29 C30 C31 O32 -179.2(3) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C25 C26 C31 O32 -6.1(5) . . . . ?
C27 C26 C31 O32 175.4(3) . . . . ?
C25 C26 C31 C30 174.3(3) . . . . ?
C27 C26 C31 C30 -4.3(5) . . . . ?
C30 C31 O32 C33 -8.8(5) . . . . ?
C26 C31 O32 C33 171.6(3) . . . . ?
C31 O32 C33 C34 172.5(3) . . . . ?
O32 C33 C34 C35 -72.0(4) . . . . ?
O32 C33 C34 C36 165.3(3) . . . . ?
N28 C29 C37 O38 161.2(3) . . . . ?
C30 C29 C37 O38 -23.0(5) . . . . ?
N28 C29 C37 N39 -22.3(4) . . . . ?
C30 C29 C37 N39 153.5(3) . . . . ?
O38 C37 N39 C40 -9.2(5) . . . . ?
C29 C37 N39 C40 174.5(3) . . . . ?
C37 N39 C40 C41 9.1(5) . . . . ?
C37 N39 C40 C45 -169.6(3) . . . . ?
N39 C40 C41 C42 -175.6(3) . . . . ?
C45 C40 C41 C42 3.1(5) . . . . ?
C40 C41 C42 C43 2.6(5) . . . . ?
C41 C42 C43 C44 -3.3(5) . . . . ?
C42 C43 C44 C45 -1.8(5) . . . . ?
C42 C43 C44 C49 177.1(3) . . . . ?
C43 C44 C45 N46 -174.2(3) . . . . ?
C49 C44 C45 N46 6.9(5) . . . . ?
C43 C44 C45 C40 7.3(4) . . . . ?
C49 C44 C45 C40 -171.6(3) . . . . ?
C41 C40 C45 N46 173.4(3) . . . . ?
N39 C40 C45 N46 -7.8(4) . . . . ?
C41 C40 C45 C44 -8.1(5) . . . . ?
N39 C40 C45 C44 170.8(3) . . . . ?
C44 C45 N46 C47 -2.4(4) . . . . ?
C40 C45 N46 C47 176.1(3) . . . . ?
C45 N46 C47 C48 -3.4(5) . . . . ?
C45 N46 C47 C55 178.9(3) . . . . ?
N46 C47 C48 C49 4.2(5) . . . . ?
C55 C47 C48 C49 -178.1(3) . . . . ?
C47 C48 C49 O50 -179.4(3) . . . . ?
C47 C48 C49 C44 0.8(5) . . . . ?
C45 C44 C49 O50 174.4(3) . . . . ?
C43 C44 C49 O50 -4.5(5) . . . . ?
C45 C44 C49 C48 -5.8(5) . . . . ?
C43 C44 C49 C48 175.3(3) . . . . ?
C48 C49 O50 C51 5.5(5) . . . . ?
C44 C49 O50 C51 -174.7(3) . . . . ?
C49 O50 C51 C52 169.2(3) . . . . ?
O50 C51 C52 C53 58.2(5) . . . . ?
O50 C51 C52 C54 -176.6(3) . . . . ?
N46 C47 C55 O56 165.5(3) . . . . ?
C48 C47 C55 O56 -12.4(5) . . . . ?
N46 C47 C55 N57 -15.0(4) . . . . ?
C48 C47 C55 N57 167.1(3) . . . . ?
O56 C55 N57 C58 -4.7(5) . . . . ?
C47 C55 N57 C58 175.8(3) . . . . ?
C55 N57 C58 C59 -2.9(5) . . . . ?
C55 N57 C58 C63 178.1(3) . . . . ?
N57 C58 C59 C60 -177.4(3) . . . . ?
C63 C58 C59 C60 1.6(5) . . . . ?
C58 C59 C60 C61 -0.3(5) . . . . ?
C59 C60 C61 C62 -0.3(5) . . . . ?
C60 C61 C62 C67 179.5(3) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C67 C62 C63 N64 1.1(5) . . . . ?
C61 C62 C63 N64 -179.1(3) . . . . ?
C67 C62 C63 C58 -178.3(3) . . . . ?
C61 C62 C63 C58 1.6(5) . . . . ?
C59 C58 C63 N64 178.4(3) . . . . ?
N57 C58 C63 N64 -2.5(4) . . . . ?
C59 C58 C63 C62 -2.2(5) . . . . ?
N57 C58 C63 C62 176.8(3) . . . . ?
C62 C63 N64 C65 1.9(5) . . . . ?
C58 C63 N64 C65 -178.8(3) . . . . ?
C63 N64 C65 C66 -2.7(5) . . . . ?
C63 N64 C65 C73 176.9(3) . . . . ?
N64 C65 C66 C67 0.4(5) . . . . ?
C73 C65 C66 C67 -179.2(3) . . . . ?
C65 C66 C67 O68 -177.9(3) . . . . ?
C65 C66 C67 C62 2.7(5) . . . . ?
C63 C62 C67 O68 177.2(3) . . . . ?
C61 C62 C67 O68 -2.7(5) . . . . ?
C63 C62 C67 C66 -3.4(5) . . . . ?
C61 C62 C67 C66 176.8(3) . . . . ?
C66 C67 O68 C69 9.9(5) . . . . ?
C62 C67 O68 C69 -170.7(3) . . . . ?
C67 O68 C69 C70 165.4(3) . . . . ?
O68 C69 C70 C72 60.1(5) . . . . ?
O68 C69 C70 C71 -65.7(4) . . . . ?
N64 C65 C73 O74 -172.3(3) . . . . ?
C66 C65 C73 O74 7.4(5) . . . . ?
N64 C65 C73 N75 9.0(4) . . . . ?
C66 C65 C73 N75 -171.4(3) . . . . ?
O74 C73 N75 C76 7.1(5) . . . . ?
C65 C73 N75 C76 -174.1(3) . . . . ?
C73 N75 C76 C76 85.3(4) . . . 2_554 ?
C78 S75 O76 O85 -54.8(6) . . . . ?
C77 S75 O76 O85 59.9(6) . . . . ?
C86 S75 O76 O85 44.3(7) . . . . ?
O85 S75 C77 C86 25(2) . . . . ?
O76 S75 C77 C86 -40(2) . . . . ?
C78 S75 C77 C86 78(2) . . . . ?
O76 S75 C77 O85 -65.5(5) . . . . ?
C78 S75 C77 O85 52.5(5) . . . . ?
C86 S75 C77 O85 -25(2) . . . . ?
O76 S75 C78 O85 63.9(6) . . . . ?
C77 S75 C78 O85 -56.0(6) . . . . ?
C86 S75 C78 O85 -31.7(7) . . . . ?
O76 S75 O85 C86 106.2(10) . . . . ?
C78 S75 O85 C86 -134.1(11) . . . . ?
C77 S75 O85 C86 -14.1(11) . . . . ?
O76 S75 O85 C78 -119.7(4) . . . . ?
C77 S75 O85 C78 120.0(5) . . . . ?
C86 S75 O85 C78 134.1(11) . . . . ?
C78 S75 O85 O76 119.7(4) . . . . ?
C77 S75 O85 O76 -120.3(4) . . . . ?
C86 S75 O85 O76 -106.2(10) . . . . ?
O76 S75 O85 C77 120.3(4) . . . . ?
C78 S75 O85 C77 -120.0(5) . . . . ?
C86 S75 O85 C77 14.1(11) . . . . ?
S75 C78 O85 C86 66.2(16) . . . . ?
S75 C78 O85 O76 -43.6(3) . . . . ?
S75 C78 O85 C77 55.2(4) . . . . ?
S75 O76 O85 C86 -77.6(10) . . . . ?
S75 O76 O85 C78 53.7(4) . . . . ?
S75 O76 O85 C77 -52.7(3) . . . . ?
C86 C77 O85 S75 -145(3) . . . . ?
S75 C77 O85 C86 145(3) . . . . ?
C86 C77 O85 C78 159(3) . . . . ?
S75 C77 O85 C78 -55.8(6) . . . . ?
C86 C77 O85 O76 -102(3) . . . . ?
S75 C77 O85 O76 43.3(4) . . . . ?
S75 C77 C86 O85 -24.3(19) . . . . ?
O85 C77 C86 S75 24.3(19) . . . . ?
S75 O85 C86 C77 32(3) . . . . ?
C78 O85 C86 C77 -26(4) . . . . ?
O76 O85 C86 C77 82(3) . . . . ?
C78 O85 C86 S75 -57.6(12) . . . . ?
O76 O85 C86 S75 50.4(5) . . . . ?
C77 O85 C86 S75 -32(3) . . . . ?
O85 S75 C86 C77 -147(3) . . . . ?
O76 S75 C86 C77 143(2) . . . . ?
C78 S75 C86 C77 -107(2) . . . . ?
O76 S75 C86 O85 -69.8(9) . . . . ?
C78 S75 C86 O85 40.1(9) . . . . ?
C77 S75 C86 O85 147(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        72.24
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 851346'
