#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519731
loop_
_publ_author_name
'Smith, Paul D.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C24H29N5NiO3S2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              906
_journal_year                    2004
_chemical_formula_sum            'C97 H38 O5'
_chemical_formula_weight         1283.27
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4346(3)
_cell_length_b                   31.7982(5)
_cell_length_c                   17.2829(2)
_cell_measurement_reflns_used    99839
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     11230.1(3)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin, Pearce 1995)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            131805
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         12847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+5.9774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                7635
_reflns_number_total             12847
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-906.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Smith, Paul D. and Coles, Simon J. and Hursthouse, Michael B. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/906)

More at:
http://ecrystals.chem.soton.ac.uk/906/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               1519731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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
C1S C 0.6947(3) 0.27229(18) 0.6953(5) 0.070(3) Uani 0.626(12) 1 d P A 1
H1S1 H 0.7000 0.2626 0.7494 0.084 Uiso 0.626(12) 1 calc PR A 1
H1S2 H 0.6589 0.2933 0.6935 0.084 Uiso 0.626(12) 1 calc PR A 1
C1S' C 0.6938(5) 0.2736(3) 0.6272(7) 0.054(4) Uani 0.374(12) 1 d P A 2
H1S3 H 0.6578 0.2936 0.6380 0.065 Uiso 0.374(12) 1 calc PR A 2
H1S4 H 0.6970 0.2701 0.5705 0.065 Uiso 0.374(12) 1 calc PR A 2
C2S C 0.6827(2) 0.24338(18) 0.6539(4) 0.109(2) Uani 1 1 d . . .
H2S1 H 0.6821 0.2533 0.5996 0.131 Uiso 1 1 calc R A 1
H2S2 H 0.6385 0.2325 0.6664 0.131 Uiso 1 1 calc R A 1
C3S C 0.7657(2) 0.29368(16) 0.6619(5) 0.133(2) Uani 1 1 d . . .
H3S1 H 0.7584 0.3072 0.6110 0.160 Uiso 1 1 calc R A 1
H3S2 H 0.7820 0.3152 0.6985 0.160 Uiso 1 1 calc R A 1
C1 C 0.36058(12) 0.10297(8) 0.70078(15) 0.0306(6) Uani 1 1 d . . .
C2 C 0.43198(12) 0.08910(8) 0.70283(14) 0.0288(6) Uani 1 1 d . . .
C3 C 0.45009(12) 0.08444(8) 0.77687(14) 0.0275(5) Uani 1 1 d . . .
C4 C 0.39245(12) 0.08827(8) 0.82753(14) 0.0284(5) Uani 1 1 d . . .
C5 C 0.33942(12) 0.09489(8) 0.78393(15) 0.0297(6) Uani 1 1 d . . .
C6 C 0.31793(13) 0.08241(9) 0.63684(15) 0.0340(6) Uani 1 1 d . . .
C7 C 0.35507(13) 0.05048(9) 0.58764(14) 0.0341(6) Uani 1 1 d . . .
C8 C 0.42186(13) 0.04575(8) 0.58670(14) 0.0325(6) Uani 1 1 d . . .
C9 C 0.47023(13) 0.07302(8) 0.63368(14) 0.0309(6) Uani 1 1 d . . .
C10 C 0.51610(12) 0.03830(8) 0.66482(15) 0.0301(6) Uani 1 1 d . . .
C11 C 0.53636(12) 0.03558(8) 0.74020(15) 0.0298(6) Uani 1 1 d . . .
C12 C 0.51460(12) 0.06677(8) 0.80364(14) 0.0282(6) Uani 1 1 d . . .
C13 C 0.49913(12) 0.03620(8) 0.87004(14) 0.0285(6) Uani 1 1 d . . .
C14 C 0.44496(12) 0.03910(8) 0.91675(14) 0.0295(6) Uani 1 1 d . . .
C15 C 0.39243(12) 0.07365(8) 0.91063(14) 0.0302(6) Uani 1 1 d . . .
C16 C 0.32991(13) 0.04751(8) 0.92127(14) 0.0321(6) Uani 1 1 d . . .
C17 C 0.27549(12) 0.05212(9) 0.87503(15) 0.0327(6) Uani 1 1 d . . .
C18 C 0.27010(12) 0.08435(8) 0.80838(15) 0.0333(6) Uani 1 1 d . . .
C19 C 0.24166(12) 0.05589(9) 0.74469(16) 0.0347(6) Uani 1 1 d . . .
C20 C 0.26244(13) 0.05563(9) 0.66906(16) 0.0353(6) Uani 1 1 d . . .
C21 C 0.25719(13) 0.01782(9) 0.62419(16) 0.0361(6) Uani 1 1 d . . .
C22 C 0.31408(14) 0.01466(9) 0.57454(15) 0.0366(7) Uani 1 1 d . . .
C23 C 0.34031(14) -0.02448(9) 0.55745(15) 0.0384(7) Uani 1 1 d . . .
C24 C 0.41026(14) -0.02952(9) 0.55674(14) 0.0375(6) Uani 1 1 d . . .
C25 C 0.44963(13) 0.00514(9) 0.57292(14) 0.0339(6) Uani 1 1 d . . .
C26 C 0.50700(13) 0.00042(9) 0.62086(15) 0.0335(6) Uani 1 1 d . . .
C27 C 0.52232(13) -0.03896(9) 0.65192(15) 0.0345(6) Uani 1 1 d . . .
C28 C 0.54386(12) -0.04162(8) 0.73083(16) 0.0343(6) Uani 1 1 d . . .
C29 C 0.54886(12) -0.00483(8) 0.77445(15) 0.0307(6) Uani 1 1 d . . .
C30 C 0.52642(12) -0.00433(8) 0.85340(15) 0.0301(6) Uani 1 1 d . . .
C31 C 0.50099(13) -0.04081(8) 0.88694(15) 0.0321(6) Uani 1 1 d . . .
C32 C 0.44441(13) -0.03749(9) 0.93587(15) 0.0330(6) Uani 1 1 d . . .
C33 C 0.41685(13) 0.00182(8) 0.94892(14) 0.0315(6) Uani 1 1 d . . .
C34 C 0.34645(13) 0.00667(9) 0.95074(14) 0.0326(6) Uani 1 1 d . . .
C35 C 0.30654(13) -0.02820(9) 0.93809(14) 0.0346(6) Uani 1 1 d . . .
C36 C 0.24990(13) -0.02361(9) 0.88969(15) 0.0360(6) Uani 1 1 d . . .
C37 C 0.23636(12) 0.01563(9) 0.85763(16) 0.0354(6) Uani 1 1 d . . .
C38 C 0.21535(12) 0.01819(9) 0.77773(16) 0.0342(6) Uani 1 1 d . . .
C39 C 0.20761(13) -0.01811(9) 0.73426(16) 0.0364(6) Uani 1 1 d . . .
C40 C 0.22911(13) -0.01836(9) 0.65481(16) 0.0366(6) Uani 1 1 d . . .
C41 C 0.25759(14) -0.05894(9) 0.63860(16) 0.0373(7) Uani 1 1 d . . .
C42 C 0.31187(14) -0.06235(9) 0.59077(15) 0.0380(7) Uani 1 1 d . . .
C43 C 0.36488(14) -0.09033(9) 0.61084(16) 0.0383(7) Uani 1 1 d . . .
C44 C 0.42547(14) -0.07013(9) 0.58969(15) 0.0379(7) Uani 1 1 d . . .
C45 C 0.48026(14) -0.07476(9) 0.63639(16) 0.0374(6) Uani 1 1 d . . .
C46 C 0.47649(14) -0.09973(9) 0.70640(16) 0.0371(6) Uani 1 1 d . . .
C47 C 0.51571(13) -0.07908(8) 0.76494(16) 0.0362(6) Uani 1 1 d . . .
C48 C 0.49489(13) -0.07870(8) 0.84149(16) 0.0342(6) Uani 1 1 d . . .
C49 C 0.43396(14) -0.09902(8) 0.86249(16) 0.0362(6) Uani 1 1 d . . .
C50 C 0.40306(13) -0.07354(8) 0.92124(15) 0.0340(6) Uani 1 1 d . . .
C51 C 0.33519(13) -0.06880(9) 0.92237(15) 0.0349(6) Uani 1 1 d . . .
C52 C 0.29598(13) -0.08963(8) 0.86385(15) 0.0345(6) Uani 1 1 d . . .
C53 C 0.24296(13) -0.06151(9) 0.84367(16) 0.0360(6) Uani 1 1 d . . .
C54 C 0.22235(13) -0.05906(9) 0.76736(16) 0.0372(6) Uani 1 1 d . . .
C55 C 0.25342(13) -0.08409(9) 0.70823(16) 0.0366(6) Uani 1 1 d . . .
C56 C 0.30405(14) -0.11130(9) 0.72745(16) 0.0382(7) Uani 1 1 d . . .
C57 C 0.32604(14) -0.11394(8) 0.80750(16) 0.0368(6) Uani 1 1 d . . .
C58 C 0.39645(14) -0.11891(8) 0.80648(16) 0.0373(6) Uani 1 1 d . . .
C59 C 0.41809(14) -0.11935(8) 0.72643(16) 0.0379(6) Uani 1 1 d . . .
C60 C 0.36114(14) -0.11442(9) 0.67806(17) 0.0383(7) Uani 1 1 d . . .
C61 C 0.35445(13) 0.14949(9) 0.68106(17) 0.0387(7) Uani 1 1 d . . .
C62 C 0.38070(15) 0.18387(10) 0.7157(2) 0.0479(8) Uani 1 1 d . . .
H62 H 0.4087 0.1809 0.7592 0.058 Uiso 1 1 calc R . .
C63 C 0.36604(19) 0.22333(11) 0.6867(3) 0.0727(12) Uani 1 1 d . . .
H63 H 0.3829 0.2479 0.7109 0.087 Uiso 1 1 calc R . .
C64 C 0.3266(3) 0.22659(13) 0.6220(3) 0.112(2) Uani 1 1 d . . .
H64 H 0.3183 0.2537 0.6011 0.134 Uiso 1 1 calc R . .
C65 C 0.2993(2) 0.19244(12) 0.5870(3) 0.0970(17) Uani 1 1 d . . .
H65 H 0.2712 0.1953 0.5436 0.116 Uiso 1 1 calc R . .
C66 C 0.31402(16) 0.15370(10) 0.6174(2) 0.0514(8) Uani 1 1 d . . .
C67 C 0.50459(13) 0.10685(8) 0.58625(15) 0.0322(6) Uani 1 1 d . . .
C68 C 0.46992(14) 0.13199(8) 0.53559(16) 0.0368(6) Uani 1 1 d . . .
H68 H 0.4244 0.1272 0.5288 0.044 Uiso 1 1 calc R . .
C69 C 0.50006(15) 0.16414(9) 0.49422(17) 0.0413(7) Uani 1 1 d . . .
H69 H 0.4753 0.1812 0.4599 0.050 Uiso 1 1 calc R . .
C70 C 0.56622(15) 0.17097(9) 0.50346(18) 0.0428(7) Uani 1 1 d . . .
C71 C 0.60181(15) 0.14564(10) 0.55295(18) 0.0472(8) Uani 1 1 d . . .
H71 H 0.6475 0.1501 0.5587 0.057 Uiso 1 1 calc R . .
C72 C 0.57156(14) 0.11396(9) 0.59409(16) 0.0405(7) Uani 1 1 d . . .
H72 H 0.5966 0.0968 0.6281 0.049 Uiso 1 1 calc R . .
C73 C 0.56785(19) 0.22537(11) 0.4079(2) 0.0695(11) Uani 1 1 d . . .
H73A H 0.5487 0.2063 0.3696 0.104 Uiso 1 1 calc R . .
H73B H 0.5989 0.2443 0.3822 0.104 Uiso 1 1 calc R . .
H73C H 0.5331 0.2420 0.4322 0.104 Uiso 1 1 calc R . .
C74 C 0.56411(12) 0.10127(8) 0.82382(15) 0.0291(6) Uani 1 1 d . . .
C75 C 0.60740(12) 0.09647(8) 0.88461(15) 0.0332(6) Uani 1 1 d . . .
H75 H 0.6076 0.0708 0.9129 0.040 Uiso 1 1 calc R . .
C76 C 0.65063(13) 0.12819(9) 0.90538(16) 0.0367(6) Uani 1 1 d . . .
H76 H 0.6793 0.1244 0.9481 0.044 Uiso 1 1 calc R . .
C77 C 0.65185(13) 0.16506(8) 0.86380(16) 0.0365(6) Uani 1 1 d . . .
C78 C 0.60840(14) 0.17030(9) 0.80288(18) 0.0426(7) Uani 1 1 d . . .
H78 H 0.6086 0.1958 0.7743 0.051 Uiso 1 1 calc R . .
C79 C 0.56521(13) 0.13907(9) 0.78358(16) 0.0364(6) Uani 1 1 d . . .
H79 H 0.5355 0.1433 0.7420 0.044 Uiso 1 1 calc R . .
C80 C 0.74562(17) 0.19081(11) 0.9311(2) 0.0643(10) Uani 1 1 d . . .
H80A H 0.7275 0.1883 0.9833 0.096 Uiso 1 1 calc R . .
H80B H 0.7763 0.2145 0.9294 0.096 Uiso 1 1 calc R . .
H80C H 0.7686 0.1648 0.9174 0.096 Uiso 1 1 calc R . .
C81 C 0.40366(13) 0.10877(8) 0.97022(15) 0.0327(6) Uani 1 1 d . . .
C82 C 0.36333(15) 0.11437(11) 1.03324(19) 0.0560(9) Uani 1 1 d . . .
H82 H 0.3249 0.0978 1.0381 0.067 Uiso 1 1 calc R . .
C83 C 0.37804(18) 0.14363(14) 1.0892(2) 0.0783(13) Uani 1 1 d . . .
H83 H 0.3496 0.1470 1.1323 0.094 Uiso 1 1 calc R . .
C84 C 0.43354(16) 0.16828(10) 1.08377(19) 0.0504(8) Uani 1 1 d . . .
C85 C 0.47354(15) 0.16394(9) 1.02145(18) 0.0441(7) Uani 1 1 d . . .
H85 H 0.5115 0.1809 1.0162 0.053 Uiso 1 1 calc R . .
C86 C 0.45787(15) 0.13415(10) 0.96536(18) 0.0485(8) Uani 1 1 d . . .
H86 H 0.4859 0.1313 0.9218 0.058 Uiso 1 1 calc R . .
C87 C 0.5042(2) 0.22017(14) 1.1403(3) 0.0844(14) Uani 1 1 d . . .
H87A H 0.5418 0.2025 1.1266 0.127 Uiso 1 1 calc R . .
H87B H 0.5120 0.2333 1.1908 0.127 Uiso 1 1 calc R . .
H87C H 0.4985 0.2421 1.1011 0.127 Uiso 1 1 calc R . .
C88 C 0.22639(13) 0.12224(9) 0.82590(17) 0.0370(6) Uani 1 1 d . . .
C89 C 0.2496(2) 0.15717(16) 0.8585(4) 0.132(3) Uani 1 1 d . . .
H89 H 0.2948 0.1586 0.8711 0.158 Uiso 1 1 calc R . .
C90 C 0.2097(3) 0.19171(18) 0.8748(4) 0.141(3) Uani 1 1 d . . .
H90 H 0.2279 0.2157 0.8996 0.170 Uiso 1 1 calc R . .
C91 C 0.14629(16) 0.19152(10) 0.85604(19) 0.0493(8) Uani 1 1 d . . .
C92 C 0.1243(2) 0.15841(17) 0.8231(5) 0.144(3) Uani 1 1 d . . .
H92 H 0.0796 0.1575 0.8082 0.173 Uiso 1 1 calc R . .
C93 C 0.1637(2) 0.12384(16) 0.8083(5) 0.154(3) Uani 1 1 d . . .
H93 H 0.1444 0.1000 0.7841 0.185 Uiso 1 1 calc R . .
C94 C 0.1257(3) 0.25917(16) 0.9076(4) 0.130(2) Uani 1 1 d . . .
H94A H 0.1408 0.2509 0.9593 0.194 Uiso 1 1 calc R . .
H94B H 0.0900 0.2796 0.9124 0.194 Uiso 1 1 calc R . .
H94C H 0.1620 0.2719 0.8789 0.194 Uiso 1 1 calc R . .
O1 O 0.29187(10) 0.11620(7) 0.58842(12) 0.0469(5) Uani 1 1 d . . .
O2 O 0.60127(11) 0.20146(7) 0.46572(14) 0.0606(6) Uani 1 1 d . . .
O3 O 0.69384(10) 0.19793(6) 0.87726(13) 0.0506(6) Uani 1 1 d . . .
O4 O 0.44645(14) 0.19478(9) 1.14403(16) 0.0864(9) Uani 1 1 d . . .
O5 O 0.10362(12) 0.22422(8) 0.86864(15) 0.0661(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2S C1S C3S 106.2(6) . .
C2S C1S H1S1 110.5 . .
C3S C1S H1S1 110.5 . .
C2S C1S H1S2 110.5 . .
C3S C1S H1S2 110.5 . .
H1S1 C1S H1S2 108.7 . .
C2S C1S' C3S 111.1(8) . .
C2S C1S' H1S3 109.4 . .
C3S C1S' H1S3 109.4 . .
C2S C1S' H1S4 109.4 . .
C3S C1S' H1S4 109.4 . .
H1S3 C1S' H1S4 108.0 . .
C1S' C2S C1S 62.0(6) . .
C1S' C2S C3S 123.6(7) . 2_655
C1S C2S C3S 112.6(6) . 2_655
C1S' C2S H2S1 47.3 . .
C1S C2S H2S1 109.1 . .
C3S C2S H2S1 109.1 2_655 .
C1S' C2S H2S2 126.1 . .
C1S C2S H2S2 109.1 . .
C3S C2S H2S2 109.1 2_655 .
H2S1 C2S H2S2 107.8 . .
C2S C3S C1S 107.4(4) 2_655 .
C2S C3S C1S' 105.3(4) 2_655 .
C2S C3S H3S1 110.2 2_655 .
C1S C3S H3S1 110.2 . .
C1S' C3S H3S1 73.9 . .
C2S C3S H3S2 110.2 2_655 .
C1S C3S H3S2 110.2 . .
C1S' C3S H3S2 140.4 . .
H3S1 C3S H3S2 108.5 . .
C5 C1 C61 110.6(2) . .
C5 C1 C2 101.6(2) . .
C61 C1 C2 111.4(2) . .
C5 C1 C6 116.2(2) . .
C61 C1 C6 101.7(2) . .
C2 C1 C6 115.6(2) . .
C3 C2 C9 124.9(2) . .
C3 C2 C1 108.6(2) . .
C9 C2 C1 124.9(2) . .
C2 C3 C4 109.7(2) . .
C2 C3 C12 125.2(2) . .
C4 C3 C12 123.2(2) . .
C5 C4 C3 109.0(2) . .
C5 C4 C15 125.8(2) . .
C3 C4 C15 122.7(2) . .
C4 C5 C18 124.4(2) . .
C4 C5 C1 109.2(2) . .
C18 C5 C1 124.5(2) . .
O1 C6 C20 110.4(2) . .
O1 C6 C7 110.5(2) . .
C20 C6 C7 101.6(2) . .
O1 C6 C1 107.6(2) . .
C20 C6 C1 113.2(2) . .
C7 C6 C1 113.4(2) . .
C8 C7 C22 119.5(3) . .
C8 C7 C6 125.0(2) . .
C22 C7 C6 109.1(2) . .
C7 C8 C25 119.7(2) . .
C7 C8 C9 124.6(2) . .
C25 C8 C9 109.9(2) . .
C2 C9 C67 115.0(2) . .
C2 C9 C10 106.2(2) . .
C67 C9 C10 114.3(2) . .
C2 C9 C8 105.9(2) . .
C67 C9 C8 114.1(2) . .
C10 C9 C8 99.8(2) . .
C11 C10 C26 119.3(2) . .
C11 C10 C9 124.0(2) . .
C26 C10 C9 109.7(2) . .
C10 C11 C29 120.1(2) . .
C10 C11 C12 123.2(2) . .
C29 C11 C12 109.4(2) . .
C3 C12 C74 112.4(2) . .
C3 C12 C13 106.6(2) . .
C74 C12 C13 114.7(2) . .
C3 C12 C11 105.88(19) . .
C74 C12 C11 115.5(2) . .
C13 C12 C11 100.6(2) . .
C14 C13 C30 119.5(2) . .
C14 C13 C12 124.2(2) . .
C30 C13 C12 109.8(2) . .
C13 C14 C33 119.8(2) . .
C13 C14 C15 124.7(2) . .
C33 C14 C15 109.8(2) . .
C4 C15 C16 106.3(2) . .
C4 C15 C81 114.5(2) . .
C16 C15 C81 115.9(2) . .
C4 C15 C14 106.55(19) . .
C16 C15 C14 100.7(2) . .
C81 C15 C14 111.6(2) . .
C17 C16 C34 119.5(2) . .
C17 C16 C15 123.0(2) . .
C34 C16 C15 109.7(2) . .
C16 C17 C37 118.9(2) . .
C16 C17 C18 124.1(2) . .
C37 C17 C18 109.8(2) . .
C5 C18 C88 115.2(2) . .
C5 C18 C19 106.5(2) . .
C88 C18 C19 112.6(2) . .
C5 C18 C17 106.7(2) . .
C88 C18 C17 114.6(2) . .
C19 C18 C17 99.8(2) . .
C20 C19 C38 119.3(3) . .
C20 C19 C18 124.6(2) . .
C38 C19 C18 110.4(2) . .
C19 C20 C21 119.7(3) . .
C19 C20 C6 125.0(2) . .
C21 C20 C6 109.1(2) . .
C40 C21 C20 121.2(3) . .
C40 C21 C22 120.0(3) . .
C20 C21 C22 108.6(2) . .
C23 C22 C7 121.4(3) . .
C23 C22 C21 119.9(3) . .
C7 C22 C21 108.7(2) . .
C22 C23 C24 119.1(3) . .
C22 C23 C42 120.2(3) . .
C24 C23 C42 107.9(3) . .
C25 C24 C23 119.0(3) . .
C25 C24 C44 120.2(3) . .
C23 C24 C44 108.1(2) . .
C24 C25 C8 121.2(3) . .
C24 C25 C26 120.2(3) . .
C8 C25 C26 108.7(2) . .
C27 C26 C10 121.3(2) . .
C27 C26 C25 119.7(2) . .
C10 C26 C25 108.8(2) . .
C26 C27 C28 119.1(2) . .
C26 C27 C45 119.9(3) . .
C28 C27 C45 108.1(2) . .
C29 C28 C27 119.1(2) . .
C29 C28 C47 119.9(2) . .
C27 C28 C47 108.3(2) . .
C28 C29 C11 120.9(2) . .
C28 C29 C30 119.9(2) . .
C11 C29 C30 108.9(2) . .
C31 C30 C13 121.2(2) . .
C31 C30 C29 120.2(2) . .
C13 C30 C29 108.9(2) . .
C30 C31 C32 118.9(2) . .
C30 C31 C48 119.9(2) . .
C32 C31 C48 108.2(2) . .
C33 C32 C31 119.2(2) . .
C33 C32 C50 120.3(2) . .
C31 C32 C50 108.0(2) . .
C32 C33 C14 121.3(2) . .
C32 C33 C34 120.2(2) . .
C14 C33 C34 108.6(2) . .
C35 C34 C16 121.8(2) . .
C35 C34 C33 119.6(2) . .
C16 C34 C33 108.8(2) . .
C34 C35 C36 118.8(2) . .
C34 C35 C51 120.3(2) . .
C36 C35 C51 108.0(2) . .
C37 C36 C35 118.9(2) . .
C37 C36 C53 120.4(2) . .
C35 C36 C53 108.3(2) . .
C36 C37 C17 121.9(2) . .
C36 C37 C38 119.2(3) . .
C17 C37 C38 108.6(2) . .
C39 C38 C19 121.6(3) . .
C39 C38 C37 120.2(3) . .
C19 C38 C37 108.4(2) . .
C38 C39 C40 119.1(2) . .
C38 C39 C54 120.6(2) . .
C40 C39 C54 107.9(2) . .
C21 C40 C39 118.9(3) . .
C21 C40 C41 120.0(3) . .
C39 C40 C41 108.2(2) . .
C42 C41 C40 120.5(3) . .
C42 C41 C55 120.0(3) . .
C40 C41 C55 108.0(2) . .
C41 C42 C43 120.3(3) . .
C41 C42 C23 119.4(3) . .
C43 C42 C23 107.8(2) . .
C60 C43 C44 120.2(3) . .
C60 C43 C42 119.8(3) . .
C44 C43 C42 108.0(2) . .
C45 C44 C43 119.9(3) . .
C45 C44 C24 119.8(3) . .
C43 C44 C24 108.2(3) . .
C44 C45 C46 120.0(3) . .
C44 C45 C27 120.1(3) . .
C46 C45 C27 107.9(2) . .
C59 C46 C47 120.3(3) . .
C59 C46 C45 120.0(3) . .
C47 C46 C45 107.8(2) . .
C48 C47 C28 120.1(2) . .
C48 C47 C46 120.0(3) . .
C28 C47 C46 108.0(2) . .
C47 C48 C31 119.9(2) . .
C47 C48 C49 119.8(2) . .
C31 C48 C49 108.1(2) . .
C58 C49 C50 120.3(3) . .
C58 C49 C48 120.2(3) . .
C50 C49 C48 107.6(2) . .
C51 C50 C49 120.3(2) . .
C51 C50 C32 119.5(2) . .
C49 C50 C32 108.2(2) . .
C50 C51 C35 120.2(2) . .
C50 C51 C52 119.3(2) . .
C35 C51 C52 108.4(2) . .
C57 C52 C53 120.4(2) . .
C57 C52 C51 120.0(3) . .
C53 C52 C51 107.4(2) . .
C54 C53 C52 119.4(3) . .
C54 C53 C36 120.3(3) . .
C52 C53 C36 107.9(2) . .
C53 C54 C55 120.6(3) . .
C53 C54 C39 119.2(3) . .
C55 C54 C39 107.8(2) . .
C56 C55 C54 120.1(3) . .
C56 C55 C41 119.9(3) . .
C54 C55 C41 108.1(2) . .
C55 C56 C60 120.1(3) . .
C55 C56 C57 119.5(3) . .
C60 C56 C57 107.9(2) . .
C52 C57 C58 120.6(2) . .
C52 C57 C56 119.9(3) . .
C58 C57 C56 107.5(2) . .
C49 C58 C57 119.4(3) . .
C49 C58 C59 120.1(3) . .
C57 C58 C59 108.4(2) . .
C46 C59 C60 120.0(3) . .
C46 C59 C58 119.6(3) . .
C60 C59 C58 107.8(2) . .
C43 C60 C59 119.9(3) . .
C43 C60 C56 119.8(3) . .
C59 C60 C56 108.4(2) . .
C62 C61 C66 120.6(3) . .
C62 C61 C1 130.6(3) . .
C66 C61 C1 108.8(3) . .
C61 C62 C63 119.0(3) . .
C61 C62 H62 120.5 . .
C63 C62 H62 120.5 . .
C64 C63 C62 119.2(4) . .
C64 C63 H63 120.4 . .
C62 C63 H63 120.4 . .
C65 C64 C63 122.6(4) . .
C65 C64 H64 118.7 . .
C63 C64 H64 118.7 . .
C64 C65 C66 117.1(3) . .
C64 C65 H65 121.5 . .
C66 C65 H65 121.5 . .
O1 C66 C65 124.7(3) . .
O1 C66 C61 113.8(2) . .
C65 C66 C61 121.5(3) . .
C68 C67 C72 118.1(2) . .
C68 C67 C9 120.9(2) . .
C72 C67 C9 121.0(2) . .
C67 C68 C69 121.6(3) . .
C67 C68 H68 119.2 . .
C69 C68 H68 119.2 . .
C70 C69 C68 119.4(3) . .
C70 C69 H69 120.3 . .
C68 C69 H69 120.3 . .
O2 C70 C69 124.7(3) . .
O2 C70 C71 115.6(3) . .
C69 C70 C71 119.7(3) . .
C72 C71 C70 120.6(3) . .
C72 C71 H71 119.7 . .
C70 C71 H71 119.7 . .
C71 C72 C67 120.6(3) . .
C71 C72 H72 119.7 . .
C67 C72 H72 119.7 . .
O2 C73 H73A 109.5 . .
O2 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O2 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 C79 117.8(2) . .
C75 C74 C12 121.1(2) . .
C79 C74 C12 121.1(2) . .
C74 C75 C76 121.6(3) . .
C74 C75 H75 119.2 . .
C76 C75 H75 119.2 . .
C77 C76 C75 119.7(2) . .
C77 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
O3 C77 C76 124.9(2) . .
O3 C77 C78 115.9(3) . .
C76 C77 C78 119.2(3) . .
C79 C78 C77 120.7(3) . .
C79 C78 H78 119.7 . .
C77 C78 H78 119.7 . .
C78 C79 C74 121.1(3) . .
C78 C79 H79 119.5 . .
C74 C79 H79 119.5 . .
O3 C80 H80A 109.5 . .
O3 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O3 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C86 C81 C82 117.1(3) . .
C86 C81 C15 120.4(2) . .
C82 C81 C15 122.3(3) . .
C83 C82 C81 120.8(3) . .
C83 C82 H82 119.6 . .
C81 C82 H82 119.6 . .
C82 C83 C84 121.0(3) . .
C82 C83 H83 119.5 . .
C84 C83 H83 119.5 . .
C85 C84 O4 123.4(3) . .
C85 C84 C83 119.3(3) . .
O4 C84 C83 117.2(3) . .
C84 C85 C86 118.8(3) . .
C84 C85 H85 120.6 . .
C86 C85 H85 120.6 . .
C81 C86 C85 122.9(3) . .
C81 C86 H86 118.6 . .
C85 C86 H86 118.6 . .
O4 C87 H87A 109.5 . .
O4 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
O4 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C93 C88 C89 114.3(3) . .
C93 C88 C18 123.5(3) . .
C89 C88 C18 122.2(3) . .
C88 C89 C90 122.2(4) . .
C88 C89 H89 118.9 . .
C90 C89 H89 118.9 . .
C91 C90 C89 120.9(4) . .
C91 C90 H90 119.5 . .
C89 C90 H90 119.5 . .
C92 C91 C90 116.9(3) . .
C92 C91 O5 118.1(3) . .
C90 C91 O5 125.0(4) . .
C91 C92 C93 122.1(4) . .
C91 C92 H92 118.9 . .
C93 C92 H92 118.9 . .
C88 C93 C92 123.5(4) . .
C88 C93 H93 118.2 . .
C92 C93 H93 118.2 . .
O5 C94 H94A 109.5 . .
O5 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
O5 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C66 O1 C6 108.1(2) . .
C70 O2 C73 117.3(3) . .
C77 O3 C80 116.9(2) . .
C84 O4 C87 118.2(3) . .
C91 O5 C94 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1S C2S 1.190(8) .
C1S C3S 1.704(8) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C1S' C2S 1.090(12) .
C1S' C3S 1.711(10) .
C1S' H1S3 0.9900 .
C1S' H1S4 0.9900 .
C2S C3S 1.587(7) 2_655
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C2S 1.587(7) 2_655
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C1 C5 1.523(4) .
C1 C61 1.523(4) .
C1 C2 1.525(3) .
C1 C6 1.552(4) .
C2 C3 1.340(4) .
C2 C9 1.517(4) .
C3 C4 1.473(3) .
C3 C12 1.506(3) .
C4 C5 1.337(3) .
C4 C15 1.510(4) .
C5 C18 1.516(4) .
C6 O1 1.462(3) .
C6 C20 1.524(4) .
C6 C7 1.526(4) .
C7 C8 1.373(4) .
C7 C22 1.432(4) .
C8 C25 1.430(4) .
C8 C9 1.545(4) .
C9 C67 1.524(4) .
C9 C10 1.545(4) .
C10 C11 1.370(4) .
C10 C26 1.436(4) .
C11 C29 1.438(4) .
C11 C12 1.544(4) .
C12 C74 1.533(4) .
C12 C13 1.537(4) .
C13 C14 1.373(4) .
C13 C30 1.433(4) .
C14 C33 1.430(4) .
C14 C15 1.540(4) .
C15 C16 1.535(4) .
C15 C81 1.536(4) .
C16 C17 1.377(4) .
C16 C34 1.435(4) .
C17 C37 1.441(4) .
C17 C18 1.546(4) .
C18 C88 1.530(4) .
C18 C19 1.539(4) .
C19 C20 1.374(4) .
C19 C38 1.433(4) .
C20 C21 1.435(4) .
C21 C40 1.390(4) .
C21 C22 1.448(4) .
C22 C23 1.387(4) .
C23 C24 1.438(4) .
C23 C42 1.456(4) .
C24 C25 1.393(4) .
C24 C44 1.445(4) .
C25 C26 1.443(4) .
C26 C27 1.398(4) .
C27 C28 1.436(4) .
C27 C45 1.451(4) .
C28 C29 1.396(4) .
C28 C47 1.448(4) .
C29 C30 1.440(4) .
C30 C31 1.397(4) .
C31 C32 1.436(4) .
C31 C48 1.444(4) .
C32 C33 1.390(4) .
C32 C50 1.446(4) .
C33 C34 1.447(4) .
C34 C35 1.394(4) .
C35 C36 1.436(4) .
C35 C51 1.443(4) .
C36 C37 1.393(4) .
C36 C53 1.451(4) .
C37 C38 1.448(4) .
C38 C39 1.386(4) .
C39 C40 1.442(4) .
C39 C54 1.454(4) .
C40 C41 1.443(4) .
C41 C42 1.387(4) .
C41 C55 1.447(4) .
C42 C43 1.444(4) .
C43 C60 1.394(4) .
C43 C44 1.442(4) .
C44 C45 1.388(4) .
C45 C46 1.449(4) .
C46 C59 1.390(4) .
C46 C47 1.448(4) .
C47 C48 1.390(4) .
C48 C49 1.449(4) .
C49 C58 1.387(4) .
C49 C50 1.444(4) .
C50 C51 1.395(4) .
C51 C52 1.450(4) .
C52 C57 1.387(4) .
C52 C53 1.447(4) .
C53 C54 1.387(4) .
C54 C55 1.442(4) .
C55 C56 1.389(4) .
C56 C60 1.449(4) .
C56 C57 1.457(4) .
C57 C58 1.448(4) .
C58 C59 1.452(4) .
C59 C60 1.441(4) .
C61 C62 1.357(4) .
C61 C66 1.382(4) .
C62 C63 1.384(5) .
C62 H62 0.9500 .
C63 C64 1.381(5) .
C63 H63 0.9500 .
C64 C65 1.363(6) .
C64 H64 0.9500 .
C65 C66 1.372(5) .
C65 H65 0.9500 .
C66 O1 1.370(4) .
C67 C68 1.381(4) .
C67 C72 1.394(4) .
C68 C69 1.392(4) .
C68 H68 0.9500 .
C69 C70 1.379(4) .
C69 H69 0.9500 .
C70 O2 1.371(3) .
C70 C71 1.382(4) .
C71 C72 1.379(4) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 O2 1.429(4) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.382(4) .
C74 C79 1.389(4) .
C75 C76 1.388(4) .
C75 H75 0.9500 .
C76 C77 1.375(4) .
C76 H76 0.9500 .
C77 O3 1.372(3) .
C77 C78 1.387(4) .
C78 C79 1.370(4) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 O3 1.427(4) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C86 1.373(4) .
C81 C82 1.377(4) .
C82 C83 1.376(5) .
C82 H82 0.9500 .
C83 C84 1.382(5) .
C83 H83 0.9500 .
C84 C85 1.359(4) .
C84 O4 1.366(4) .
C85 C86 1.393(4) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 O4 1.432(5) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C93 1.319(5) .
C88 C89 1.333(5) .
C89 C90 1.396(6) .
C89 H89 0.9500 .
C90 C91 1.335(6) .
C90 H90 0.9500 .
C91 C92 1.279(5) .
C91 O5 1.374(4) .
C92 C93 1.385(6) .
C92 H92 0.9500 .
C93 H93 0.9500 .
C94 O5 1.375(5) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
