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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130521nemoto01

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H30 N2 O5 S2'
_chemical_formula_moiety         'C32 H30 N2 O5 S2'
_chemical_formula_weight         586.72
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.7659(3)
_cell_length_b                   13.1216(4)
_cell_length_c                   19.8185(5)
_cell_angle_alpha                103.7575(16)
_cell_angle_beta                 92.1867(16)
_cell_angle_gamma                107.0971(15)
_cell_volume                     2821.29(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14603
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232.00
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30140
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10086
_reflns_number_gt                6385
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1915
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10086
_refine_ls_number_parameters     739
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0439P)²+3.1177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.59607(9) 0.23244(10) 0.10585(6) 0.0290(3) Uani 1.0 2 d . . .
S2 S 0.06774(9) 0.09987(10) 0.64697(6) 0.0290(3) Uani 1.0 2 d . . .
S3 S 0.20898(9) 0.37733(10) 0.43948(6) 0.0296(3) Uani 1.0 2 d . . .
S4 S 0.07173(9) 0.09202(10) 0.15594(6) 0.0335(3) Uani 1.0 2 d . . .
O1 O 0.4895(3) 0.2433(3) 0.07587(15) 0.0320(8) Uani 1.0 2 d . . .
O2 O 0.2638(3) 0.4909(3) 0.47744(15) 0.0309(8) Uani 1.0 2 d . . .
O3 O 0.0671(3) 0.1034(3) 0.57549(15) 0.0326(8) Uani 1.0 2 d . . .
O4 O 0.7097(3) 0.2808(3) 0.08409(15) 0.0327(8) Uani 1.0 2 d . . .
O5 O 0.1598(3) 0.3514(3) 0.36813(15) 0.0333(8) Uani 1.0 2 d . . .
O6 O -0.0323(3) 0.0262(3) 0.66752(15) 0.0314(8) Uani 1.0 2 d . . .
O7 O -0.0215(3) 0.0952(3) 0.10799(16) 0.0375(8) Uani 1.0 2 d . . .
O8 O -0.2384(3) 0.3432(3) 0.73626(17) 0.0451(9) Uani 1.0 2 d . . .
O9 O 0.0569(3) 0.1075(3) 0.22839(16) 0.0377(8) Uani 1.0 2 d . . .
O10 O 0.6199(3) 0.6055(3) 0.33296(18) 0.0443(9) Uani 1.0 2 d . . .
N1 N 0.6081(3) 0.2912(3) 0.19133(17) 0.0253(9) Uani 1.0 2 d . . .
N2 N 0.0997(3) 0.3245(3) 0.48246(18) 0.0296(9) Uani 1.0 2 d . . .
N3 N 0.0855(3) 0.2284(3) 0.69360(18) 0.0274(9) Uani 1.0 2 d . . .
N4 N 0.1922(3) 0.1894(4) 0.15113(19) 0.0322(10) Uani 1.0 2 d . . .
C1 C 0.1721(4) 0.3814(4) 0.9064(3) 0.0324(11) Uani 1.0 2 d . . .
C2 C 0.1156(4) 0.2657(4) 0.7670(3) 0.0257(10) Uani 1.0 2 d . . .
C3 C 0.6790(4) 0.3278(4) 0.3065(3) 0.0282(11) Uani 1.0 2 d . . .
C4 C 0.8768(4) 0.3412(4) 0.3504(3) 0.0308(11) Uani 1.0 2 d . . .
C5 C 0.1873(4) -0.0175(4) 0.6988(2) 0.0273(10) Uani 1.0 2 d . . .
C6 C 0.6746(4) 0.0555(4) 0.1061(3) 0.0305(11) Uani 1.0 2 d . . .
C8 C 0.7104(4) 0.3040(4) 0.2379(3) 0.0280(11) Uani 1.0 2 d . . .
C9 C 0.1357(4) -0.2403(4) 0.0818(3) 0.0336(12) Uani 1.0 2 d . . .
C10 C 0.4608(4) 0.0164(4) 0.0800(2) 0.0285(11) Uani 1.0 2 d . . .
C11 C 0.1699(4) 0.2728(4) 0.8852(3) 0.0330(11) Uani 1.0 2 d . . .
C12 C 0.3093(4) 0.1451(4) 0.6682(3) 0.0331(11) Uani 1.0 2 d . . .
C13 C 0.4043(4) 0.0318(4) 0.7146(3) 0.0331(11) Uani 1.0 2 d . . .
C14 C 0.2909(4) -0.0395(4) 0.7176(3) 0.0317(11) Uani 1.0 2 d . . .
C15 C -0.0757(4) 0.3543(4) 0.5820(3) 0.0304(11) Uani 1.0 2 d . . .
C16 C 0.0890(4) -0.0854(5) 0.0556(3) 0.0356(12) Uani 1.0 2 d . . .
C17 C 0.5149(4) 0.3075(4) 0.2336(3) 0.0263(10) Uani 1.0 2 d . . .
C18 C 0.8237(4) 0.2976(4) 0.2246(3) 0.0296(11) Uani 1.0 2 d . . .
C19 C 0.5575(4) 0.3292(4) 0.3017(3) 0.0255(10) Uani 1.0 2 d . . .
C20 C 0.3789(4) 0.3862(4) 0.1648(3) 0.0317(11) Uani 1.0 2 d . . .
C21 C 0.0614(4) 0.3165(4) 0.6707(3) 0.0283(11) Uani 1.0 2 d . . .
C22 C 0.4450(4) -0.0931(5) 0.0760(3) 0.0343(12) Uani 1.0 2 d . . .
C23 C 0.1978(4) 0.0742(4) 0.6736(3) 0.0295(11) Uani 1.0 2 d . . .
C24 C 0.1443(4) 0.4349(4) 0.8588(3) 0.0335(11) Uani 1.0 2 d . . .
C25 C 0.1426(4) 0.2119(4) 0.8155(3) 0.0299(11) Uani 1.0 2 d . . .
C26 C 0.9052(4) 0.3156(4) 0.2823(3) 0.0306(11) Uani 1.0 2 d . . .
C27 C 0.0295(4) 0.2069(4) 0.4504(3) 0.0294(11) Uani 1.0 2 d . . .
C28 C 0.3459(4) 0.3984(4) 0.2395(3) 0.0313(11) Uani 1.0 2 d . . .
C29 C -0.1709(4) 0.1588(4) 0.5921(3) 0.0302(11) Uani 1.0 2 d . . .
C30 C -0.0912(4) 0.2320(4) 0.5551(3) 0.0290(11) Uani 1.0 2 d . . .
C31 C 0.1335(4) -0.0855(4) 0.1753(3) 0.0326(11) Uani 1.0 2 d . . .
C32 C 0.4160(4) 0.4995(4) 0.2956(3) 0.0366(12) Uani 1.0 2 d . . .
C33 C 0.1059(4) -0.1873(4) 0.0331(3) 0.0338(11) Uani 1.0 2 d . . .
C34 C 0.2143(4) 0.2214(4) 0.0850(3) 0.0336(12) Uani 1.0 2 d . . .
C35 C 0.4132(4) 0.3523(4) 0.4937(3) 0.0315(11) Uani 1.0 2 d . . .
C36 C 0.3131(4) 0.3067(4) 0.4438(3) 0.0304(11) Uani 1.0 2 d . . .
C37 C 0.5412(4) 0.5531(4) 0.2843(3) 0.0365(12) Uani 1.0 2 d . . .
C38 C -0.2036(4) 0.3116(5) 0.6798(3) 0.0350(12) Uani 1.0 2 d . . .
C39 C -0.2174(4) 0.1958(4) 0.6501(3) 0.0325(11) Uani 1.0 2 d . . .
C40 C 0.3028(4) 0.1918(4) 0.1896(3) 0.0307(11) Uani 1.0 2 d . . .
C41 C 0.5759(4) 0.0924(4) 0.0973(2) 0.0270(11) Uani 1.0 2 d . . .
C42 C 0.1362(4) 0.3432(4) 0.5580(2) 0.0295(11) Uani 1.0 2 d . . .
C43 C 0.1507(4) -0.1876(4) 0.1523(3) 0.0339(12) Uani 1.0 2 d . . .
C44 C 0.0809(4) 0.4034(4) 0.7264(3) 0.0293(11) Uani 1.0 2 d . . .
C45 C 0.1004(4) -0.0338(4) 0.1268(3) 0.0296(11) Uani 1.0 2 d . . .
C46 C 0.3947(4) 0.3065(4) 0.2067(3) 0.0274(11) Uani 1.0 2 d . . .
C47 C 0.6554(4) -0.0559(4) 0.1019(3) 0.0329(11) Uani 1.0 2 d . . .
C48 C 0.0266(4) 0.3131(4) 0.5970(3) 0.0265(10) Uani 1.0 2 d . . .
C49 C -0.0933(4) 0.1825(4) 0.4769(3) 0.0288(11) Uani 1.0 2 d . . .
C50 C 0.5402(4) -0.1318(4) 0.0882(3) 0.0317(11) Uani 1.0 2 d . . .
C51 C -0.1531(4) 0.3917(4) 0.6365(3) 0.0318(11) Uani 1.0 2 d . . .
C52 C 0.5637(4) 0.5458(4) 0.2108(3) 0.0340(11) Uani 1.0 2 d . . .
C53 C 0.4879(4) 0.4719(4) 0.1577(3) 0.0330(12) Uani 1.0 2 d . . .
C54 C 0.2898(4) 0.2007(4) 0.4005(3) 0.0315(11) Uani 1.0 2 d . . .
C55 C 0.2788(4) 0.3452(4) 0.1035(3) 0.0342(12) Uani 1.0 2 d . . .
C56 C 0.4113(4) 0.1229(4) 0.6891(3) 0.0372(12) Uani 1.0 2 d . . .
C57 C 0.1506(5) -0.3533(4) 0.0573(3) 0.0423(13) Uani 1.0 2 d . . .
C58 C 0.4709(4) 0.1877(5) 0.4555(3) 0.0348(12) Uani 1.0 2 d . . .
C59 C 0.7643(4) 0.3481(4) 0.3635(3) 0.0303(11) Uani 1.0 2 d . . .
C60 C 0.4914(4) 0.2922(5) 0.4980(3) 0.0368(12) Uani 1.0 2 d . . .
C61 C 0.5138(4) 0.0070(5) 0.7387(3) 0.0426(14) Uani 1.0 2 d . . .
C62 C 0.5194(5) -0.2497(5) 0.0883(3) 0.0440(13) Uani 1.0 2 d . . .
C63 C 0.3682(4) 0.1417(5) 0.4073(3) 0.0379(12) Uani 1.0 2 d . . .
C64 C 0.5581(5) 0.1243(5) 0.4597(3) 0.0501(15) Uani 1.0 2 d . . .
C65 C 0.1146(4) 0.3758(4) 0.7884(3) 0.0248(10) Uani 1.0 2 d . . .
H1 H 0.1930 0.4201 0.9544 0.0389 Uiso 1.0 2 calc R . .
H4 H 0.9354 0.3542 0.3885 0.0370 Uiso 1.0 2 calc R . .
H5 H 0.1108 -0.0645 0.7032 0.0328 Uiso 1.0 2 calc R . .
H6 H 0.7536 0.1059 0.1150 0.0366 Uiso 1.0 2 calc R . .
H10 H 0.3942 0.0401 0.0711 0.0342 Uiso 1.0 2 calc R . .
H11 H 0.1876 0.2382 0.9195 0.0395 Uiso 1.0 2 calc R . .
H12 H 0.3154 0.2075 0.6504 0.0397 Uiso 1.0 2 calc R . .
H14 H 0.2846 -0.1042 0.7327 0.0380 Uiso 1.0 2 calc R . .
H15 H -0.0638 0.3953 0.5450 0.0365 Uiso 1.0 2 calc R . .
H16 H 0.0694 -0.0501 0.0222 0.0427 Uiso 1.0 2 calc R . .
H18 H 0.8445 0.2816 0.1783 0.0355 Uiso 1.0 2 calc R . .
H19 H 0.5137 0.3433 0.3403 0.0306 Uiso 1.0 2 calc R . .
H22 H 0.3664 -0.1441 0.0646 0.0412 Uiso 1.0 2 calc R . .
H24 H 0.1454 0.5096 0.8735 0.0402 Uiso 1.0 2 calc R . .
H25 H 0.1423 0.1373 0.8016 0.0359 Uiso 1.0 2 calc R . .
H26 H 0.9828 0.3102 0.2749 0.0367 Uiso 1.0 2 calc R . .
H27A H 0.0723 0.1582 0.4631 0.0353 Uiso 1.0 2 calc R . .
H27B H 0.0200 0.1924 0.3988 0.0353 Uiso 1.0 2 calc R . .
H28 H 0.2578 0.3739 0.2428 0.0376 Uiso 1.0 2 calc R . .
H29 H -0.1902 0.0813 0.5736 0.0363 Uiso 1.0 2 calc R . .
H31 H 0.1440 -0.0505 0.2240 0.0391 Uiso 1.0 2 calc R . .
H32A H 0.3726 0.5546 0.3005 0.0439 Uiso 1.0 2 calc R . .
H32B H 0.4177 0.4789 0.3405 0.0439 Uiso 1.0 2 calc R . .
H33 H 0.0973 -0.2218 -0.0156 0.0406 Uiso 1.0 2 calc R . .
H34A H 0.1375 0.2036 0.0557 0.0404 Uiso 1.0 2 calc R . .
H34B H 0.2642 0.1807 0.0586 0.0404 Uiso 1.0 2 calc R . .
H35 H 0.4278 0.4236 0.5244 0.0378 Uiso 1.0 2 calc R . .
H39 H -0.2616 0.1435 0.6729 0.0390 Uiso 1.0 2 calc R . .
H40A H 0.3368 0.1377 0.1609 0.0368 Uiso 1.0 2 calc R . .
H40B H 0.2841 0.1704 0.2335 0.0368 Uiso 1.0 2 calc R . .
H42A H 0.1832 0.4217 0.5782 0.0354 Uiso 1.0 2 calc R . .
H42B H 0.1878 0.2976 0.5639 0.0354 Uiso 1.0 2 calc R . .
H43 H 0.1733 -0.2219 0.1855 0.0407 Uiso 1.0 2 calc R . .
H44 H 0.0735 0.4730 0.7250 0.0351 Uiso 1.0 2 calc R . .
H47 H 0.7221 -0.0808 0.1084 0.0395 Uiso 1.0 2 calc R . .
H49A H -0.1448 0.2113 0.4508 0.0345 Uiso 1.0 2 calc R . .
H49B H -0.1305 0.1015 0.4664 0.0345 Uiso 1.0 2 calc R . .
H51A H -0.1046 0.4630 0.6686 0.0381 Uiso 1.0 2 calc R . .
H51B H -0.2205 0.4049 0.6124 0.0381 Uiso 1.0 2 calc R . .
H52 H 0.6343 0.5952 0.2011 0.0408 Uiso 1.0 2 calc R . .
H53 H 0.5055 0.4748 0.1116 0.0396 Uiso 1.0 2 calc R . .
H54 H 0.2210 0.1690 0.3668 0.0378 Uiso 1.0 2 calc R . .
H55A H 0.2194 0.3847 0.1152 0.0411 Uiso 1.0 2 calc R . .
H55B H 0.3136 0.3645 0.0617 0.0411 Uiso 1.0 2 calc R . .
H56 H 0.4877 0.1711 0.6858 0.0446 Uiso 1.0 2 calc R . .
H57A H 0.1810 -0.3737 0.0972 0.0507 Uiso 1.0 2 calc R . .
H57B H 0.2075 -0.3519 0.0224 0.0507 Uiso 1.0 2 calc R . .
H57C H 0.0731 -0.4076 0.0363 0.0507 Uiso 1.0 2 calc R . .
H59 H 0.7452 0.3661 0.4101 0.0364 Uiso 1.0 2 calc R . .
H60 H 0.5609 0.3242 0.5311 0.0442 Uiso 1.0 2 calc R . .
H61A H 0.5237 -0.0561 0.7042 0.0511 Uiso 1.0 2 calc R . .
H61B H 0.5045 -0.0106 0.7839 0.0511 Uiso 1.0 2 calc R . .
H61C H 0.5845 0.0717 0.7435 0.0511 Uiso 1.0 2 calc R . .
H62A H 0.4861 -0.2625 0.1313 0.0528 Uiso 1.0 2 calc R . .
H62B H 0.5954 -0.2661 0.0861 0.0528 Uiso 1.0 2 calc R . .
H62C H 0.4629 -0.2979 0.0476 0.0528 Uiso 1.0 2 calc R . .
H63 H 0.3517 0.0687 0.3785 0.0454 Uiso 1.0 2 calc R . .
H64A H 0.5663 0.1146 0.5069 0.0601 Uiso 1.0 2 calc R . .
H64B H 0.6363 0.1654 0.4489 0.0601 Uiso 1.0 2 calc R . .
H64C H 0.5284 0.0518 0.4258 0.0601 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.427(4) yes . .
S1 O4 1.432(3) yes . .
S1 N1 1.667(4) yes . .
S1 C41 1.748(6) yes . .
S2 O3 1.428(4) yes . .
S2 O6 1.428(3) yes . .
S2 N3 1.667(4) yes . .
S2 C23 1.749(6) yes . .
S3 O2 1.438(3) yes . .
S3 O5 1.429(3) yes . .
S3 N2 1.643(4) yes . .
S3 C36 1.751(6) yes . .
S4 O7 1.441(4) yes . .
S4 O9 1.426(4) yes . .
S4 N4 1.629(4) yes . .
S4 C45 1.750(6) yes . .
O8 C38 1.228(6) yes . .
O10 C37 1.226(6) yes . .
N1 C8 1.432(6) yes . .
N1 C17 1.441(6) yes . .
N2 C27 1.487(6) yes . .
N2 C42 1.484(6) yes . .
N3 C2 1.415(6) yes . .
N3 C21 1.433(7) yes . .
N4 C34 1.478(7) yes . .
N4 C40 1.471(6) yes . .
C1 C11 1.378(8) yes . .
C1 C24 1.384(8) yes . .
C2 C25 1.398(8) yes . .
C2 C65 1.410(7) yes . .
C3 C8 1.409(7) yes . .
C3 C19 1.436(7) yes . .
C3 C59 1.403(7) yes . .
C4 C26 1.390(7) yes . .
C4 C59 1.382(7) yes . .
C5 C14 1.389(7) yes . .
C5 C23 1.385(8) yes . .
C6 C41 1.403(8) yes . .
C6 C47 1.393(8) yes . .
C8 C18 1.392(7) yes . .
C9 C33 1.407(9) yes . .
C9 C43 1.382(7) yes . .
C9 C57 1.510(8) yes . .
C10 C22 1.375(8) yes . .
C10 C41 1.398(6) yes . .
C11 C25 1.393(6) yes . .
C12 C23 1.393(6) yes . .
C12 C56 1.386(8) yes . .
C13 C14 1.399(6) yes . .
C13 C56 1.387(9) yes . .
C13 C61 1.505(8) yes . .
C15 C30 1.519(7) yes . .
C15 C48 1.504(7) yes . .
C15 C51 1.523(7) yes . .
C16 C33 1.380(8) yes . .
C16 C45 1.395(7) yes . .
C17 C19 1.354(7) yes . .
C17 C46 1.487(7) yes . .
C18 C26 1.392(7) yes . .
C20 C28 1.528(7) yes . .
C20 C46 1.528(8) yes . .
C20 C53 1.473(6) yes . .
C20 C55 1.537(6) yes . .
C21 C44 1.341(6) yes . .
C21 C48 1.488(7) yes . .
C22 C50 1.394(8) yes . .
C24 C65 1.400(6) yes . .
C27 C49 1.528(6) yes . .
C28 C32 1.505(6) yes . .
C28 C46 1.507(8) yes . .
C29 C30 1.482(7) yes . .
C29 C39 1.340(7) yes . .
C30 C48 1.540(5) yes . .
C30 C49 1.527(6) yes . .
C31 C43 1.385(8) yes . .
C31 C45 1.405(8) yes . .
C32 C37 1.485(7) yes . .
C34 C55 1.523(7) yes . .
C35 C36 1.392(6) yes . .
C35 C60 1.388(8) yes . .
C36 C54 1.392(7) yes . .
C37 C52 1.475(8) yes . .
C38 C39 1.451(8) yes . .
C38 C51 1.513(8) yes . .
C40 C46 1.523(6) yes . .
C42 C48 1.529(6) yes . .
C44 C65 1.433(7) yes . .
C47 C50 1.398(6) yes . .
C50 C62 1.494(8) yes . .
C52 C53 1.334(6) yes . .
C54 C63 1.389(8) yes . .
C58 C60 1.375(7) yes . .
C58 C63 1.396(6) yes . .
C58 C64 1.509(9) yes . .
C1 H1 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 1.000 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28 1.000 no . .
C29 H29 0.950 no . .
C31 H31 0.950 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35 0.950 no . .
C39 H39 0.950 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C47 H47 0.950 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C56 H56 0.950 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61A 0.980 no . .
C61 H61B 0.980 no . .
C61 H61C 0.980 no . .
C62 H62A 0.980 no . .
C62 H62B 0.980 no . .
C62 H62C 0.980 no . .
C63 H63 0.950 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 S1 O4 120.5(2) yes . . .
O1 S1 N1 106.12(19) yes . . .
O1 S1 C41 108.70(19) yes . . .
O4 S1 N1 105.60(16) yes . . .
O4 S1 C41 108.7(2) yes . . .
N1 S1 C41 106.3(2) yes . . .
O3 S2 O6 119.11(17) yes . . .
O3 S2 N3 106.2(2) yes . . .
O3 S2 C23 109.5(2) yes . . .
O6 S2 N3 108.84(19) yes . . .
O6 S2 C23 108.4(3) yes . . .
N3 S2 C23 103.77(19) yes . . .
O2 S3 O5 119.5(3) yes . . .
O2 S3 N2 106.95(18) yes . . .
O2 S3 C36 108.30(19) yes . . .
O5 S3 N2 106.97(17) yes . . .
O5 S3 C36 108.3(2) yes . . .
N2 S3 C36 106.0(3) yes . . .
O7 S4 O9 119.5(2) yes . . .
O7 S4 N4 106.8(3) yes . . .
O7 S4 C45 108.7(2) yes . . .
O9 S4 N4 106.33(18) yes . . .
O9 S4 C45 107.7(3) yes . . .
N4 S4 C45 107.2(2) yes . . .
S1 N1 C8 122.0(3) yes . . .
S1 N1 C17 128.5(3) yes . . .
C8 N1 C17 107.3(4) yes . . .
S3 N2 C27 115.3(3) yes . . .
S3 N2 C42 114.0(3) yes . . .
C27 N2 C42 110.8(4) yes . . .
S2 N3 C2 124.1(4) yes . . .
S2 N3 C21 128.4(3) yes . . .
C2 N3 C21 107.2(4) yes . . .
S4 N4 C34 120.9(3) yes . . .
S4 N4 C40 115.8(4) yes . . .
C34 N4 C40 112.1(4) yes . . .
C11 C1 C24 121.0(5) yes . . .
N3 C2 C25 130.9(5) yes . . .
N3 C2 C65 108.0(5) yes . . .
C25 C2 C65 121.2(4) yes . . .
C8 C3 C19 107.6(4) yes . . .
C8 C3 C59 119.7(4) yes . . .
C19 C3 C59 132.7(5) yes . . .
C26 C4 C59 120.8(5) yes . . .
C14 C5 C23 118.7(4) yes . . .
C41 C6 C47 119.2(4) yes . . .
N1 C8 C3 107.2(4) yes . . .
N1 C8 C18 130.9(4) yes . . .
C3 C8 C18 121.9(4) yes . . .
C33 C9 C43 118.9(5) yes . . .
C33 C9 C57 120.3(5) yes . . .
C43 C9 C57 120.8(5) yes . . .
C22 C10 C41 119.4(5) yes . . .
C1 C11 C25 122.5(6) yes . . .
C23 C12 C56 118.7(5) yes . . .
C14 C13 C56 118.4(5) yes . . .
C14 C13 C61 119.2(5) yes . . .
C56 C13 C61 122.4(4) yes . . .
C5 C14 C13 121.2(5) yes . . .
C30 C15 C48 61.2(3) yes . . .
C30 C15 C51 119.4(4) yes . . .
C48 C15 C51 124.3(5) yes . . .
C33 C16 C45 120.7(6) yes . . .
N1 C17 C19 108.5(4) yes . . .
N1 C17 C46 125.3(4) yes . . .
C19 C17 C46 126.2(4) yes . . .
C8 C18 C26 116.9(4) yes . . .
C3 C19 C17 109.4(4) yes . . .
C28 C20 C46 59.1(4) yes . . .
C28 C20 C53 114.2(4) yes . . .
C28 C20 C55 119.3(4) yes . . .
C46 C20 C53 116.9(4) yes . . .
C46 C20 C55 119.3(4) yes . . .
C53 C20 C55 116.0(5) yes . . .
N3 C21 C44 108.4(5) yes . . .
N3 C21 C48 125.4(4) yes . . .
C44 C21 C48 126.2(5) yes . . .
C10 C22 C50 122.3(4) yes . . .
S2 C23 C5 119.0(4) yes . . .
S2 C23 C12 119.6(5) yes . . .
C5 C23 C12 121.4(5) yes . . .
C1 C24 C65 118.1(5) yes . . .
C2 C25 C11 116.8(5) yes . . .
C4 C26 C18 122.2(5) yes . . .
N2 C27 C49 109.2(4) yes . . .
C20 C28 C32 118.9(4) yes . . .
C20 C28 C46 60.5(4) yes . . .
C32 C28 C46 123.7(4) yes . . .
C30 C29 C39 123.8(5) yes . . .
C15 C30 C29 115.5(4) yes . . .
C15 C30 C48 58.9(3) yes . . .
C15 C30 C49 119.5(5) yes . . .
C29 C30 C48 116.9(4) yes . . .
C29 C30 C49 115.4(4) yes . . .
C48 C30 C49 119.0(4) yes . . .
C43 C31 C45 120.0(5) yes . . .
C28 C32 C37 116.1(4) yes . . .
C9 C33 C16 120.3(5) yes . . .
N4 C34 C55 107.8(4) yes . . .
C36 C35 C60 119.2(5) yes . . .
S3 C36 C35 120.4(4) yes . . .
S3 C36 C54 119.1(4) yes . . .
C35 C36 C54 120.3(5) yes . . .
O10 C37 C32 122.2(5) yes . . .
O10 C37 C52 121.7(5) yes . . .
C32 C37 C52 116.0(4) yes . . .
O8 C38 C39 121.3(5) yes . . .
O8 C38 C51 120.6(5) yes . . .
C39 C38 C51 117.9(5) yes . . .
C29 C39 C38 123.3(5) yes . . .
N4 C40 C46 111.1(5) yes . . .
S1 C41 C6 120.5(3) yes . . .
S1 C41 C10 119.7(4) yes . . .
C6 C41 C10 119.8(5) yes . . .
N2 C42 C48 110.8(4) yes . . .
C9 C43 C31 121.1(6) yes . . .
C21 C44 C65 110.1(5) yes . . .
S4 C45 C16 121.0(5) yes . . .
S4 C45 C31 120.1(4) yes . . .
C16 C45 C31 118.9(5) yes . . .
C17 C46 C20 122.2(4) yes . . .
C17 C46 C28 120.2(4) yes . . .
C17 C46 C40 112.5(5) yes . . .
C20 C46 C28 60.5(4) yes . . .
C20 C46 C40 117.9(4) yes . . .
C28 C46 C40 114.0(4) yes . . .
C6 C47 C50 121.5(5) yes . . .
C15 C48 C21 118.4(4) yes . . .
C15 C48 C30 59.9(3) yes . . .
C15 C48 C42 117.7(5) yes . . .
C21 C48 C30 122.0(4) yes . . .
C21 C48 C42 111.6(4) yes . . .
C30 C48 C42 118.3(4) yes . . .
C27 C49 C30 114.6(3) yes . . .
C22 C50 C47 117.6(5) yes . . .
C22 C50 C62 121.1(4) yes . . .
C47 C50 C62 121.2(5) yes . . .
C15 C51 C38 115.2(5) yes . . .
C37 C52 C53 122.0(5) yes . . .
C20 C53 C52 125.1(5) yes . . .
C36 C54 C63 119.2(4) yes . . .
C20 C55 C34 114.2(5) yes . . .
C12 C56 C13 121.5(4) yes . . .
C60 C58 C63 118.4(6) yes . . .
C60 C58 C64 121.2(4) yes . . .
C63 C58 C64 120.4(5) yes . . .
C3 C59 C4 118.6(5) yes . . .
C35 C60 C58 121.7(4) yes . . .
C54 C63 C58 121.2(5) yes . . .
C2 C65 C24 120.4(5) yes . . .
C2 C65 C44 106.4(4) yes . . .
C24 C65 C44 133.3(5) yes . . .
C11 C1 H1 119.472 no . . .
C24 C1 H1 119.492 no . . .
C26 C4 H4 119.609 no . . .
C59 C4 H4 119.608 no . . .
C14 C5 H5 120.638 no . . .
C23 C5 H5 120.653 no . . .
C41 C6 H6 120.381 no . . .
C47 C6 H6 120.388 no . . .
C22 C10 H10 120.304 no . . .
C41 C10 H10 120.318 no . . .
C1 C11 H11 118.750 no . . .
C25 C11 H11 118.742 no . . .
C23 C12 H12 120.648 no . . .
C56 C12 H12 120.642 no . . .
C5 C14 H14 119.374 no . . .
C13 C14 H14 119.386 no . . .
C30 C15 H15 113.907 no . . .
C48 C15 H15 113.908 no . . .
C51 C15 H15 113.905 no . . .
C33 C16 H16 119.681 no . . .
C45 C16 H16 119.669 no . . .
C8 C18 H18 121.554 no . . .
C26 C18 H18 121.548 no . . .
C3 C19 H19 125.280 no . . .
C17 C19 H19 125.303 no . . .
C10 C22 H22 118.833 no . . .
C50 C22 H22 118.822 no . . .
C1 C24 H24 120.936 no . . .
C65 C24 H24 120.945 no . . .
C2 C25 H25 121.613 no . . .
C11 C25 H25 121.615 no . . .
C4 C26 H26 118.917 no . . .
C18 C26 H26 118.930 no . . .
N2 C27 H27A 109.847 no . . .
N2 C27 H27B 109.847 no . . .
C49 C27 H27A 109.853 no . . .
C49 C27 H27B 109.840 no . . .
H27A C27 H27B 108.266 no . . .
C20 C28 H28 114.359 no . . .
C32 C28 H28 114.357 no . . .
C46 C28 H28 114.354 no . . .
C30 C29 H29 118.110 no . . .
C39 C29 H29 118.091 no . . .
C43 C31 H31 119.981 no . . .
C45 C31 H31 119.981 no . . .
C28 C32 H32A 108.249 no . . .
C28 C32 H32B 108.257 no . . .
C37 C32 H32A 108.256 no . . .
C37 C32 H32B 108.265 no . . .
H32A C32 H32B 107.387 no . . .
C9 C33 H33 119.832 no . . .
C16 C33 H33 119.823 no . . .
N4 C34 H34A 110.141 no . . .
N4 C34 H34B 110.145 no . . .
C55 C34 H34A 110.139 no . . .
C55 C34 H34B 110.146 no . . .
H34A C34 H34B 108.461 no . . .
C36 C35 H35 120.413 no . . .
C60 C35 H35 120.421 no . . .
C29 C39 H39 118.357 no . . .
C38 C39 H39 118.363 no . . .
N4 C40 H40A 109.422 no . . .
N4 C40 H40B 109.415 no . . .
C46 C40 H40A 109.415 no . . .
C46 C40 H40B 109.411 no . . .
H40A C40 H40B 108.028 no . . .
N2 C42 H42A 109.487 no . . .
N2 C42 H42B 109.475 no . . .
C48 C42 H42A 109.473 no . . .
C48 C42 H42B 109.463 no . . .
H42A C42 H42B 108.055 no . . .
C9 C43 H43 119.462 no . . .
C31 C43 H43 119.466 no . . .
C21 C44 H44 124.961 no . . .
C65 C44 H44 124.955 no . . .
C6 C47 H47 119.272 no . . .
C50 C47 H47 119.277 no . . .
C27 C49 H49A 108.634 no . . .
C27 C49 H49B 108.619 no . . .
C30 C49 H49A 108.617 no . . .
C30 C49 H49B 108.617 no . . .
H49A C49 H49B 107.579 no . . .
C15 C51 H51A 108.477 no . . .
C15 C51 H51B 108.490 no . . .
C38 C51 H51A 108.469 no . . .
C38 C51 H51B 108.475 no . . .
H51A C51 H51B 107.507 no . . .
C37 C52 H52 119.018 no . . .
C53 C52 H52 119.017 no . . .
C20 C53 H53 117.468 no . . .
C52 C53 H53 117.478 no . . .
C36 C54 H54 120.427 no . . .
C63 C54 H54 120.422 no . . .
C20 C55 H55A 108.702 no . . .
C20 C55 H55B 108.696 no . . .
C34 C55 H55A 108.703 no . . .
C34 C55 H55B 108.688 no . . .
H55A C55 H55B 107.610 no . . .
C12 C56 H56 119.238 no . . .
C13 C56 H56 119.237 no . . .
C9 C57 H57A 109.469 no . . .
C9 C57 H57B 109.473 no . . .
C9 C57 H57C 109.475 no . . .
H57A C57 H57B 109.470 no . . .
H57A C57 H57C 109.468 no . . .
H57B C57 H57C 109.473 no . . .
C3 C59 H59 120.702 no . . .
C4 C59 H59 120.693 no . . .
C35 C60 H60 119.140 no . . .
C58 C60 H60 119.145 no . . .
C13 C61 H61A 109.470 no . . .
C13 C61 H61B 109.480 no . . .
C13 C61 H61C 109.471 no . . .
H61A C61 H61B 109.464 no . . .
H61A C61 H61C 109.475 no . . .
H61B C61 H61C 109.468 no . . .
C50 C62 H62A 109.466 no . . .
C50 C62 H62B 109.475 no . . .
C50 C62 H62C 109.470 no . . .
H62A C62 H62B 109.466 no . . .
H62A C62 H62C 109.468 no . . .
H62B C62 H62C 109.484 no . . .
C54 C63 H63 119.397 no . . .
C58 C63 H63 119.389 no . . .
C58 C64 H64A 109.472 no . . .
C58 C64 H64B 109.474 no . . .
C58 C64 H64C 109.470 no . . .
H64A C64 H64B 109.469 no . . .
H64A C64 H64C 109.469 no . . .
H64B C64 H64C 109.473 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S1 N1 C8 -174.8(3) no . . . .
O1 S1 N1 C17 24.5(4) no . . . .
O1 S1 C41 C6 164.1(3) no . . . .
O1 S1 C41 C10 -14.5(4) no . . . .
O4 S1 N1 C8 -45.7(4) no . . . .
O4 S1 N1 C17 153.5(4) no . . . .
O4 S1 C41 C6 31.2(4) no . . . .
O4 S1 C41 C10 -147.4(3) no . . . .
N1 S1 C41 C6 -82.1(4) no . . . .
N1 S1 C41 C10 99.3(3) no . . . .
C41 S1 N1 C8 69.6(3) no . . . .
C41 S1 N1 C17 -91.1(4) no . . . .
O3 S2 N3 C2 -166.3(3) no . . . .
O3 S2 N3 C21 21.3(4) no . . . .
O3 S2 C23 C5 -121.9(3) no . . . .
O3 S2 C23 C12 57.2(4) no . . . .
O6 S2 N3 C2 64.4(3) no . . . .
O6 S2 N3 C21 -108.1(3) no . . . .
O6 S2 C23 C5 9.6(4) no . . . .
O6 S2 C23 C12 -171.4(3) no . . . .
N3 S2 C23 C5 125.1(3) no . . . .
N3 S2 C23 C12 -55.8(4) no . . . .
C23 S2 N3 C2 -50.9(4) no . . . .
C23 S2 N3 C21 136.7(3) no . . . .
O2 S3 N2 C27 178.7(3) no . . . .
O2 S3 N2 C42 -51.4(4) no . . . .
O2 S3 C36 C35 16.9(4) no . . . .
O2 S3 C36 C54 -168.2(3) no . . . .
O5 S3 N2 C27 49.6(4) no . . . .
O5 S3 N2 C42 179.4(3) no . . . .
O5 S3 C36 C35 147.9(3) no . . . .
O5 S3 C36 C54 -37.2(4) no . . . .
N2 S3 C36 C35 -97.5(4) no . . . .
N2 S3 C36 C54 77.3(4) no . . . .
C36 S3 N2 C27 -65.9(3) no . . . .
C36 S3 N2 C42 64.0(3) no . . . .
O7 S4 N4 C34 -31.6(4) no . . . .
O7 S4 N4 C40 -172.6(3) no . . . .
O7 S4 C45 C16 32.8(4) no . . . .
O7 S4 C45 C31 -146.1(3) no . . . .
O9 S4 N4 C34 -160.3(3) no . . . .
O9 S4 N4 C40 58.7(3) no . . . .
O9 S4 C45 C16 163.6(3) no . . . .
O9 S4 C45 C31 -15.3(4) no . . . .
N4 S4 C45 C16 -82.4(3) no . . . .
N4 S4 C45 C31 98.8(3) no . . . .
C45 S4 N4 C34 84.7(4) no . . . .
C45 S4 N4 C40 -56.2(3) no . . . .
S1 N1 C8 C3 -164.5(3) no . . . .
S1 N1 C8 C18 16.2(7) no . . . .
S1 N1 C17 C19 163.2(3) no . . . .
S1 N1 C17 C46 -19.9(7) no . . . .
C8 N1 C17 C19 0.2(5) no . . . .
C8 N1 C17 C46 177.1(4) no . . . .
C17 N1 C8 C3 -0.2(5) no . . . .
C17 N1 C8 C18 -179.5(5) no . . . .
S3 N2 C27 C49 -157.7(3) no . . . .
S3 N2 C42 C48 168.4(3) no . . . .
C27 N2 C42 C48 -59.5(5) no . . . .
C42 N2 C27 C49 70.9(5) no . . . .
S2 N3 C2 C25 3.6(6) no . . . .
S2 N3 C2 C65 -176.0(3) no . . . .
S2 N3 C21 C44 176.0(3) no . . . .
S2 N3 C21 C48 -6.8(6) no . . . .
C2 N3 C21 C44 2.5(4) no . . . .
C2 N3 C21 C48 179.7(4) no . . . .
C21 N3 C2 C25 177.4(4) no . . . .
C21 N3 C2 C65 -2.2(4) no . . . .
S4 N4 C34 C55 145.7(3) no . . . .
S4 N4 C40 C46 -156.9(3) no . . . .
C34 N4 C40 C46 58.7(5) no . . . .
C40 N4 C34 C55 -72.0(5) no . . . .
C11 C1 C24 C65 -0.4(6) no . . . .
C24 C1 C11 C25 1.4(7) no . . . .
N3 C2 C25 C11 179.5(4) no . . . .
N3 C2 C65 C24 -178.4(3) no . . . .
N3 C2 C65 C44 1.1(4) no . . . .
C25 C2 C65 C24 2.0(6) no . . . .
C25 C2 C65 C44 -178.6(4) no . . . .
C65 C2 C25 C11 -1.0(6) no . . . .
C8 C3 C19 C17 0.0(5) no . . . .
C19 C3 C8 N1 0.1(5) no . . . .
C19 C3 C8 C18 179.5(4) no . . . .
C8 C3 C59 C4 -1.6(7) no . . . .
C59 C3 C8 N1 -178.0(4) no . . . .
C59 C3 C8 C18 1.4(7) no . . . .
C19 C3 C59 C4 -179.2(5) no . . . .
C59 C3 C19 C17 177.8(5) no . . . .
C26 C4 C59 C3 0.4(7) no . . . .
C59 C4 C26 C18 1.1(7) no . . . .
C14 C5 C23 S2 177.8(3) no . . . .
C14 C5 C23 C12 -1.2(6) no . . . .
C23 C5 C14 C13 3.1(6) no . . . .
C41 C6 C47 C50 0.7(7) no . . . .
C47 C6 C41 S1 177.4(4) no . . . .
C47 C6 C41 C10 -4.0(6) no . . . .
N1 C8 C18 C26 179.3(4) no . . . .
C3 C8 C18 C26 0.1(7) no . . . .
C33 C9 C43 C31 1.9(6) no . . . .
C43 C9 C33 C16 -1.6(6) no . . . .
C57 C9 C33 C16 178.2(4) no . . . .
C57 C9 C43 C31 -177.9(4) no . . . .
C22 C10 C41 S1 -177.5(4) no . . . .
C22 C10 C41 C6 3.9(6) no . . . .
C41 C10 C22 C50 -0.5(7) no . . . .
C1 C11 C25 C2 -0.7(6) no . . . .
C23 C12 C56 C13 0.4(7) no . . . .
C56 C12 C23 S2 -179.5(4) no . . . .
C56 C12 C23 C5 -0.5(7) no . . . .
C14 C13 C56 C12 1.4(7) no . . . .
C56 C13 C14 C5 -3.2(6) no . . . .
C61 C13 C14 C5 177.2(4) no . . . .
C61 C13 C56 C12 -179.0(4) no . . . .
C30 C15 C48 C21 -112.5(4) no . . . .
C30 C15 C48 C30 0.0(2) no . . . .
C30 C15 C48 C42 108.4(4) no . . . .
C48 C15 C30 C29 107.3(4) no . . . .
C48 C15 C30 C48 0.0(2) no . . . .
C48 C15 C30 C49 -108.0(4) no . . . .
C30 C15 C51 C38 23.0(6) no . . . .
C51 C15 C30 C29 -8.1(6) no . . . .
C51 C15 C30 C48 -115.4(5) no . . . .
C51 C15 C30 C49 136.6(4) no . . . .
C48 C15 C51 C38 -50.5(5) no . . . .
C51 C15 C48 C21 -4.8(6) no . . . .
C51 C15 C48 C30 107.7(5) no . . . .
C51 C15 C48 C42 -143.9(4) no . . . .
C33 C16 C45 S4 -176.7(4) no . . . .
C33 C16 C45 C31 2.2(6) no . . . .
C45 C16 C33 C9 -0.4(6) no . . . .
N1 C17 C19 C3 -0.1(5) no . . . .
N1 C17 C46 C20 -58.7(6) no . . . .
N1 C17 C46 C28 -130.8(4) no . . . .
N1 C17 C46 C40 90.5(5) no . . . .
C19 C17 C46 C20 117.7(5) no . . . .
C19 C17 C46 C28 45.6(7) no . . . .
C19 C17 C46 C40 -93.1(5) no . . . .
C46 C17 C19 C3 -177.0(4) no . . . .
C8 C18 C26 C4 -1.4(7) no . . . .
C28 C20 C46 C17 -109.1(4) no . . . .
C28 C20 C46 C28 0.00(17) no . . . .
C28 C20 C46 C40 103.3(4) no . . . .
C46 C20 C28 C32 114.6(5) no . . . .
C46 C20 C28 C46 0.00(16) no . . . .
C28 C20 C53 C52 9.3(8) no . . . .
C53 C20 C28 C32 6.6(7) no . . . .
C53 C20 C28 C46 -108.0(5) no . . . .
C28 C20 C55 C34 -76.4(6) no . . . .
C55 C20 C28 C32 -136.8(5) no . . . .
C55 C20 C28 C46 108.5(5) no . . . .
C46 C20 C53 C52 -56.8(7) no . . . .
C53 C20 C46 C17 -5.7(6) no . . . .
C53 C20 C46 C28 103.4(4) no . . . .
C53 C20 C46 C40 -153.3(4) no . . . .
C46 C20 C55 C34 -7.5(6) no . . . .
C55 C20 C46 C17 142.4(4) no . . . .
C55 C20 C46 C28 -108.5(4) no . . . .
C55 C20 C46 C40 -5.3(6) no . . . .
C53 C20 C55 C34 140.8(4) no . . . .
C55 C20 C53 C52 154.1(5) no . . . .
N3 C21 C44 C65 -1.9(5) no . . . .
N3 C21 C48 C15 134.2(4) no . . . .
N3 C21 C48 C30 63.8(6) no . . . .
N3 C21 C48 C42 -84.4(5) no . . . .
C44 C21 C48 C15 -49.1(6) no . . . .
C44 C21 C48 C30 -119.5(5) no . . . .
C44 C21 C48 C42 92.3(6) no . . . .
C48 C21 C44 C65 -179.1(4) no . . . .
C10 C22 C50 C47 -2.8(7) no . . . .
C10 C22 C50 C62 175.8(4) no . . . .
C1 C24 C65 C2 -1.3(6) no . . . .
C1 C24 C65 C44 179.4(4) no . . . .
N2 C27 C49 C30 -42.8(6) no . . . .
C20 C28 C32 C37 -27.0(7) no . . . .
C20 C28 C46 C17 112.2(4) no . . . .
C20 C28 C46 C20 0.00(17) no . . . .
C20 C28 C46 C40 -109.6(4) no . . . .
C32 C28 C46 C17 5.4(7) no . . . .
C32 C28 C46 C20 -106.8(5) no . . . .
C32 C28 C46 C40 143.5(5) no . . . .
C46 C28 C32 C37 45.1(7) no . . . .
C30 C29 C39 C38 5.7(7) no . . . .
C39 C29 C30 C15 -7.0(7) no . . . .
C39 C29 C30 C48 59.5(7) no . . . .
C39 C29 C30 C49 -153.2(5) no . . . .
C15 C30 C48 C15 0.0(2) no . . . .
C15 C30 C48 C21 106.6(5) no . . . .
C15 C30 C48 C42 -107.3(5) no . . . .
C15 C30 C49 C27 77.2(6) no . . . .
C29 C30 C48 C15 -105.0(5) no . . . .
C29 C30 C48 C21 1.6(7) no . . . .
C29 C30 C48 C42 147.8(5) no . . . .
C29 C30 C49 C27 -138.0(4) no . . . .
C48 C30 C49 C27 8.6(7) no . . . .
C49 C30 C48 C15 108.9(5) no . . . .
C49 C30 C48 C21 -144.5(5) no . . . .
C49 C30 C48 C42 1.6(7) no . . . .
C43 C31 C45 S4 177.0(3) no . . . .
C43 C31 C45 C16 -1.9(6) no . . . .
C45 C31 C43 C9 -0.1(6) no . . . .
C28 C32 C37 O10 -151.7(5) no . . . .
C28 C32 C37 C52 32.2(7) no . . . .
N4 C34 C55 C20 43.2(5) no . . . .
C36 C35 C60 C58 -1.8(8) no . . . .
C60 C35 C36 S3 177.1(4) no . . . .
C60 C35 C36 C54 2.3(7) no . . . .
S3 C36 C54 C63 -175.6(3) no . . . .
C35 C36 C54 C63 -0.7(7) no . . . .
O10 C37 C52 C53 166.0(5) no . . . .
C32 C37 C52 C53 -17.9(8) no . . . .
O8 C38 C39 C29 -173.5(4) no . . . .
O8 C38 C51 C15 160.0(4) no . . . .
C39 C38 C51 C15 -24.3(6) no . . . .
C51 C38 C39 C29 10.9(7) no . . . .
N4 C40 C46 C17 -169.4(3) no . . . .
N4 C40 C46 C20 -18.8(5) no . . . .
N4 C40 C46 C28 49.2(5) no . . . .
N2 C42 C48 C15 -46.1(5) no . . . .
N2 C42 C48 C21 172.2(4) no . . . .
N2 C42 C48 C30 22.7(6) no . . . .
C21 C44 C65 C2 0.5(5) no . . . .
C21 C44 C65 C24 179.9(4) no . . . .
C6 C47 C50 C22 2.6(7) no . . . .
C6 C47 C50 C62 -176.0(4) no . . . .
C37 C52 C53 C20 -3.8(9) no . . . .
C36 C54 C63 C58 -1.3(7) no . . . .
C60 C58 C63 C54 1.8(8) no . . . .
C63 C58 C60 C35 -0.2(8) no . . . .
C64 C58 C60 C35 178.6(5) no . . . .
C64 C58 C63 C54 -177.0(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C18 3.265(5) no . .
S1 C46 3.368(5) no . .
S2 C25 3.282(5) no . .
S2 C29 3.334(6) no . .
S2 C48 3.334(6) no . .
O1 C10 2.918(7) no . .
O1 C17 3.017(6) no . .
O1 C20 2.889(6) no . .
O1 C34 3.181(6) no . .
O1 C40 3.253(6) no . .
O1 C46 2.897(6) no . .
O1 C53 3.058(6) no . .
O1 C55 3.152(7) no . .
O2 C35 2.936(7) no . .
O2 C42 2.917(6) no . .
O3 C12 3.162(6) no . .
O3 C21 3.000(6) no . .
O3 C27 3.171(7) no . .
O3 C29 3.104(6) no . .
O3 C30 2.932(7) no . .
O3 C42 3.117(7) no . .
O3 C48 2.865(7) no . .
O3 C49 3.209(7) no . .
O4 C6 3.002(7) no . .
O4 C8 2.990(6) no . .
O4 C18 2.975(6) no . .
O5 C27 2.925(6) no . .
O5 C54 2.995(7) no . .
O6 C2 3.220(5) no . .
O6 C5 2.882(6) no . .
O6 C25 3.459(5) no . .
O6 C29 3.263(7) no . .
O7 C16 3.022(7) no . .
O7 C34 2.898(5) no . .
O8 C29 3.559(6) no . .
O9 C31 2.912(7) no . .
O9 C40 2.980(5) no . .
O10 C19 3.376(6) no . .
O10 C53 3.556(6) no . .
N1 C6 3.473(7) no . .
N1 C20 3.360(7) no . .
N1 C40 3.438(5) no . .
N1 C52 3.466(7) no . .
N1 C53 3.275(7) no . .
N2 C15 2.954(6) no . .
N2 C30 2.840(6) no . .
N2 C35 3.591(6) no . .
N2 C54 3.382(7) no . .
N3 C12 3.149(7) no . .
N3 C29 3.321(6) no . .
N3 C30 3.398(6) no . .
N3 C39 3.510(6) no . .
N3 C42 3.371(7) no . .
N4 C16 3.473(6) no . .
N4 C20 2.803(6) no . .
N4 C28 2.901(5) no . .
C1 C2 2.765(6) no . .
C2 C12 3.539(7) no . .
C2 C23 3.166(7) no . .
C3 C26 2.766(7) no . .
C4 C8 2.762(7) no . .
C5 C25 3.521(7) no . .
C5 C56 2.780(6) no . .
C6 C8 3.562(6) no . .
C6 C18 3.397(6) no . .
C6 C22 2.771(6) no . .
C8 C41 3.373(6) no . .
C9 C45 2.802(8) no . .
C10 C47 2.779(8) no . .
C11 C65 2.755(8) no . .
C12 C14 2.777(8) no . .
C13 C23 2.781(8) no . .
C15 C27 3.367(7) no . .
C15 C39 2.897(7) no . .
C15 C44 3.166(7) no . .
C16 C43 2.773(8) no . .
C17 C32 3.093(8) no . .
C17 C37 3.057(7) no . .
C17 C52 3.155(8) no . .
C17 C53 2.990(8) no . .
C18 C59 2.838(7) no . .
C19 C28 3.188(8) no . .
C19 C32 3.174(8) no . .
C19 C37 3.097(8) no . .
C19 C40 3.402(6) no . .
C20 C37 2.963(6) no . .
C21 C29 3.000(5) no . .
C21 C38 3.112(7) no . .
C21 C39 3.158(6) no . .
C21 C51 3.074(8) no . .
C23 C25 3.163(7) no . .
C24 C25 2.841(8) no . .
C27 C36 3.227(6) no . .
C27 C48 2.915(6) no . .
C27 C54 3.271(7) no . .
C28 C34 3.361(6) no . .
C28 C52 2.890(7) no . .
C29 C51 2.912(8) no . .
C30 C38 2.963(7) no . .
C31 C33 2.779(7) no . .
C31 C40 3.536(7) no . .
C32 C53 2.865(7) no . .
C34 C45 3.530(8) no . .
C34 C46 2.916(6) no . .
C35 C42 3.525(7) no . .
C35 C63 2.770(7) no . .
C36 C42 3.181(7) no . .
C36 C58 2.790(8) no . .
C37 C46 3.155(6) no . .
C38 C44 3.221(6) no . .
C38 C48 3.217(7) no . .
C39 C48 3.182(6) no . .
C40 C45 3.140(6) no . .
C40 C55 2.995(8) no . .
C41 C50 2.807(8) no . .
C42 C44 3.376(6) no . .
C42 C49 3.005(5) no . .
C44 C51 3.166(7) no . .
C46 C52 3.165(7) no . .
C54 C60 2.770(6) no . .
S1 C22 3.576(5) no . 2_655
O1 C22 3.434(6) no . 2_655
O1 C50 3.192(5) no . 2_655
O1 C62 3.273(7) no . 2_655
O2 C51 3.433(7) no . 2_566
O2 C59 3.440(6) no . 2_666
O2 C60 3.323(5) no . 2_666
O3 O3 3.474(4) no . 2_556
O4 C22 3.558(5) no . 2_655
O4 C24 3.496(6) no . 2_666
O4 C33 3.493(6) no . 2_655
O4 C57 3.486(7) no . 2_655
O5 O9 3.554(4) no . .
O5 C4 3.295(6) no . 1_455
O5 C26 3.239(6) no . 1_455
O5 C28 3.472(6) no . .
O5 C51 3.419(7) no . 2_566
O6 O9 2.981(5) no . 2_556
O6 C27 3.389(6) no . 2_556
O6 C31 3.376(6) no . 2_556
O6 C54 3.512(5) no . 2_556
O7 C6 3.456(6) no . 1_455
O7 C16 3.271(6) no . 2_555
O7 C33 3.516(7) no . 2_555
O8 C32 3.476(8) no . 2_566
O9 O5 3.554(4) no . .
O9 O6 2.981(5) no . 2_556
O9 C5 3.297(6) no . 2_556
O10 C12 3.136(7) no . 2_666
O10 C21 3.594(6) no . 2_666
O10 C35 3.404(6) no . 2_666
O10 C42 3.325(6) no . 2_666
C1 C9 3.595(6) no . 2_556
C2 C31 3.599(6) no . 2_556
C2 C43 3.564(6) no . 2_556
C4 O5 3.295(6) no . 1_655
C5 O9 3.297(6) no . 2_556
C5 C49 3.571(6) no . 2_556
C6 O7 3.456(6) no . 1_655
C6 C14 3.564(7) no . 2_656
C9 C1 3.595(6) no . 2_556
C9 C11 3.598(7) no . 2_556
C10 C10 3.301(6) no . 2_655
C10 C22 3.590(7) no . 2_655
C10 C41 3.422(6) no . 2_655
C11 C9 3.598(7) no . 2_556
C11 C43 3.598(6) no . 2_556
C12 O10 3.136(7) no . 2_666
C14 C6 3.564(7) no . 2_656
C14 C47 3.464(6) no . 2_656
C16 O7 3.271(6) no . 2_555
C21 O10 3.594(6) no . 2_666
C22 S1 3.576(5) no . 2_655
C22 O1 3.434(6) no . 2_655
C22 O4 3.558(5) no . 2_655
C22 C10 3.590(7) no . 2_655
C22 C41 3.437(7) no . 2_655
C22 C61 3.545(7) no . 2_656
C24 O4 3.496(6) no . 2_666
C25 C31 3.217(6) no . 2_556
C25 C43 3.469(7) no . 2_556
C25 C45 3.540(7) no . 2_556
C26 O5 3.239(6) no . 1_655
C27 O6 3.389(6) no . 2_556
C28 O5 3.472(6) no . .
C31 O6 3.376(6) no . 2_556
C31 C2 3.599(6) no . 2_556
C31 C25 3.217(6) no . 2_556
C32 O8 3.476(8) no . 2_566
C33 O4 3.493(6) no . 2_655
C33 O7 3.516(7) no . 2_555
C35 O10 3.404(6) no . 2_666
C41 C10 3.422(6) no . 2_655
C41 C22 3.437(7) no . 2_655
C42 O10 3.325(6) no . 2_666
C43 C2 3.564(6) no . 2_556
C43 C11 3.598(6) no . 2_556
C43 C25 3.469(7) no . 2_556
C45 C25 3.540(7) no . 2_556
C47 C14 3.464(6) no . 2_656
C49 C5 3.571(6) no . 2_556
C50 O1 3.192(5) no . 2_655
C51 O2 3.433(7) no . 2_566
C51 O5 3.419(7) no . 2_566
C54 O6 3.512(5) no . 2_556
C57 O4 3.486(7) no . 2_655
C59 O2 3.440(6) no . 2_666
C60 O2 3.323(5) no . 2_666
C61 C22 3.545(7) no . 2_656
C62 O1 3.273(7) no . 2_655
S1 H6 2.8550 no . .
S1 H10 2.8304 no . .
S1 H18 3.0251 no . .
S1 H40A 3.2726 no . .
S2 H5 2.8092 no . .
S2 H12 2.8303 no . .
S2 H25 3.0374 no . .
S2 H29 3.2316 no . .
S2 H42B 3.3898 no . .
S3 H27A 3.0084 no . .
S3 H27B 2.6914 no . .
S3 H35 2.8451 no . .
S3 H42A 2.7192 no . .
S3 H42B 2.8911 no . .
S3 H54 2.8173 no . .
S4 H16 2.8488 no . .
S4 H31 2.8435 no . .
S4 H34A 2.7430 no . .
S4 H34B 3.1711 no . .
S4 H40A 2.9914 no . .
S4 H40B 2.6657 no . .
O1 H10 2.5476 no . .
O1 H34B 2.5171 no . .
O1 H40A 2.8046 no . .
O1 H53 2.8974 no . .
O1 H55B 2.9981 no . .
O2 H35 2.5746 no . .
O2 H42A 2.4922 no . .
O2 H42B 3.3200 no . .
O3 H12 2.9946 no . .
O3 H27A 2.4961 no . .
O3 H29 2.9527 no . .
O3 H42B 2.5960 no . .
O3 H49B 3.1037 no . .
O4 H6 2.6926 no . .
O4 H18 2.3987 no . .
O5 H27A 3.4508 no . .
O5 H27B 2.4680 no . .
O5 H54 2.6891 no . .
O6 H5 2.4978 no . .
O6 H25 3.0632 no . .
O6 H29 2.9333 no . .
O6 H39 3.4708 no . .
O7 H16 2.7321 no . .
O7 H34A 2.4253 no . .
O7 H34B 3.4746 no . .
O8 H39 2.5513 no . .
O8 H51A 2.5404 no . .
O8 H51B 2.7579 no . .
O9 H28 3.5358 no . .
O9 H31 2.5541 no . .
O9 H40A 3.5513 no . .
O9 H40B 2.5450 no . .
O10 H19 3.3383 no . .
O10 H32A 2.7985 no . .
O10 H32B 2.5019 no . .
O10 H52 2.5991 no . .
N1 H6 3.4677 no . .
N1 H18 2.8397 no . .
N1 H19 3.1862 no . .
N1 H40A 3.1784 no . .
N2 H15 2.6056 no . .
N2 H49A 2.7894 no . .
N2 H49B 3.2907 no . .
N2 H54 3.3451 no . .
N3 H12 2.9373 no . .
N3 H25 2.8339 no . .
N3 H42B 3.0959 no . .
N3 H44 3.1680 no . .
N4 H16 3.4231 no . .
N4 H28 2.5412 no . .
N4 H55A 2.7538 no . .
N4 H55B 3.2648 no . .
C1 H25 3.2883 no . .
C2 H11 3.2369 no . .
C2 H12 3.4757 no . .
C2 H24 3.2999 no . .
C2 H44 3.1905 no . .
C3 H4 3.2561 no . .
C3 H18 3.3096 no . .
C4 H18 3.2946 no . .
C5 H12 3.2782 no . .
C5 H25 2.7027 no . .
C6 H10 3.2829 no . .
C6 H18 3.0204 no . .
C8 H6 3.2882 no . .
C8 H19 3.2092 no . .
C8 H26 3.2331 no . .
C8 H59 3.2936 no . .
C9 H16 3.2738 no . .
C9 H22 2.7088 no . .
C9 H31 3.2634 no . .
C10 H6 3.2825 no . .
C10 H40A 2.7500 no . .
C11 H24 3.2644 no . .
C12 H5 3.2795 no . .
C12 H25 3.3577 no . .
C13 H5 3.2873 no . .
C13 H12 3.2761 no . .
C14 H25 3.4617 no . .
C14 H56 3.2513 no . .
C14 H61A 2.8282 no . .
C14 H61B 2.6716 no . .
C14 H61C 3.2969 no . .
C15 H29 3.3973 no . .
C15 H42A 2.9216 no . .
C15 H42B 3.4074 no . .
C15 H44 3.0740 no . .
C15 H49A 2.7514 no . .
C15 H49B 3.4191 no . .
C16 H10 3.4491 no . .
C16 H22 3.5742 no . .
C16 H31 3.2716 no . .
C16 H34B 3.4791 no . .
C17 H28 3.3841 no . .
C17 H32B 3.2058 no . .
C17 H40A 2.6315 no . .
C17 H40B 2.7807 no . .
C18 H4 3.2831 no . .
C18 H6 2.7880 no . .
C19 H32B 2.9024 no . .
C19 H40B 3.3021 no . .
C19 H59 2.8711 no . .
C20 H32A 3.0676 no . .
C20 H32B 3.3688 no . .
C20 H34A 3.3981 no . .
C20 H34B 2.9099 no . .
C20 H40A 3.1330 no . .
C20 H40B 3.3485 no . .
C20 H52 3.3348 no . .
C21 H15 3.3607 no . .
C21 H42A 2.7508 no . .
C21 H42B 2.6390 no . .
C21 H51A 3.1225 no . .
C22 H47 3.2482 no . .
C22 H57B 3.5987 no . .
C22 H62A 2.8503 no . .
C22 H62B 3.2982 no . .
C22 H62C 2.6850 no . .
C23 H14 3.2434 no . .
C23 H25 2.6438 no . .
C23 H56 3.2486 no . .
C24 H11 3.2513 no . .
C24 H44 2.9465 no . .
C25 H1 3.2771 no . .
C26 H59 3.2699 no . .
C27 H15 3.2223 no . .
C27 H42A 3.2993 no . .
C27 H42B 2.6544 no . .
C27 H54 2.9363 no . .
C28 H19 3.1048 no . .
C28 H40A 3.3728 no . .
C28 H40B 2.8353 no . .
C28 H53 3.3792 no . .
C28 H55A 2.7687 no . .
C28 H55B 3.4360 no . .
C29 H15 3.3551 no . .
C29 H49A 3.0444 no . .
C29 H49B 2.5309 no . .
C29 H51B 3.3809 no . .
C30 H27A 2.9130 no . .
C30 H27B 3.3932 no . .
C30 H39 3.3325 no . .
C30 H42A 3.3840 no . .
C30 H42B 3.1259 no . .
C30 H51A 3.3670 no . .
C30 H51B 3.1120 no . .
C31 H16 3.2711 no . .
C31 H40A 3.2733 no . .
C31 H40B 3.2010 no . .
C32 H19 2.9115 no . .
C32 H52 3.3573 no . .
C33 H22 2.9613 no . .
C33 H43 3.2615 no . .
C33 H57A 3.3226 no . .
C33 H57B 2.7313 no . .
C33 H57C 2.8178 no . .
C34 H10 3.5930 no . .
C34 H16 3.3623 no . .
C34 H28 3.2151 no . .
C34 H40A 2.6650 no . .
C34 H40B 3.2944 no . .
C35 H42A 3.4679 no . .
C35 H42B 3.0206 no . .
C35 H54 3.2730 no . .
C36 H27A 3.0269 no . .
C36 H27B 3.3207 no . .
C36 H42A 3.3857 no . .
C36 H42B 2.8557 no . .
C36 H60 3.2527 no . .
C36 H63 3.2540 no . .
C37 H19 3.1424 no . .
C37 H28 3.4031 no . .
C37 H53 3.3020 no . .
C38 H15 3.4226 no . .
C38 H29 3.2967 no . .
C38 H44 3.2763 no . .
C39 H51A 3.2872 no . .
C39 H51B 3.0198 no . .
C40 H10 3.1399 no . .
C40 H19 3.5695 no . .
C40 H28 2.5854 no . .
C40 H31 3.4210 no . .
C40 H34A 3.2898 no . .
C40 H34B 2.5801 no . .
C40 H55A 3.5589 no . .
C41 H18 3.4395 no . .
C41 H22 3.2482 no . .
C41 H40A 3.2793 no . .
C41 H47 3.2678 no . .
C42 H15 2.6572 no . .
C42 H27A 2.5772 no . .
C42 H27B 3.2937 no . .
C42 H35 3.4221 no . .
C42 H44 3.5557 no . .
C42 H49A 3.5765 no . .
C43 H22 3.1212 no . .
C43 H33 3.2601 no . .
C43 H57A 2.5608 no . .
C43 H57B 3.1726 no . .
C43 H57C 3.0958 no . .
C44 H24 2.8794 no . .
C44 H42A 3.2517 no . .
C44 H51A 2.8158 no . .
C45 H10 3.5962 no . .
C45 H33 3.2669 no . .
C45 H34B 3.5046 no . .
C45 H40A 2.9514 no . .
C45 H40B 3.1414 no . .
C45 H43 3.2725 no . .
C46 H19 2.8130 no . .
C46 H32A 3.4321 no . .
C46 H32B 2.9917 no . .
C46 H34B 3.0925 no . .
C46 H53 3.2563 no . .
C46 H55A 3.2320 no . .
C46 H55B 3.3174 no . .
C47 H22 3.2458 no . .
C47 H62A 3.0526 no . .
C47 H62B 2.5749 no . .
C47 H62C 3.2142 no . .
C48 H27A 3.1069 no . .
C48 H29 3.2641 no . .
C48 H44 2.7965 no . .
C48 H49A 3.2223 no . .
C48 H49B 3.3209 no . .
C48 H51A 2.9814 no . .
C48 H51B 3.4568 no . .
C49 H15 2.7091 no . .
C49 H29 2.6876 no . .
C49 H42B 3.4035 no . .
C50 H6 3.2894 no . .
C50 H10 3.2794 no . .
C51 H39 3.3909 no . .
C51 H44 2.8983 no . .
C52 H32A 2.9309 no . .
C52 H32B 3.2932 no . .
C53 H28 3.3410 no . .
C53 H32A 3.2761 no . .
C53 H55A 3.0352 no . .
C53 H55B 2.5567 no . .
C54 H27A 2.8508 no . .
C54 H27B 3.1423 no . .
C54 H35 3.2726 no . .
C54 H42B 3.5745 no . .
C55 H28 2.7275 no . .
C55 H40A 3.4191 no . .
C55 H53 2.6845 no . .
C56 H14 3.2498 no . .
C56 H61A 3.0794 no . .
C56 H61B 3.2152 no . .
C56 H61C 2.5982 no . .
C57 H22 3.1122 no . .
C57 H33 2.6844 no . .
C57 H43 2.6641 no . .
C57 H62C 3.5514 no . .
C58 H35 3.2670 no . .
C58 H54 3.2825 no . .
C59 H19 2.9467 no . .
C59 H26 3.2577 no . .
C60 H63 3.2372 no . .
C60 H64A 2.7625 no . .
C60 H64B 2.7654 no . .
C60 H64C 3.3015 no . .
C61 H14 2.6452 no . .
C61 H56 2.6941 no . .
C62 H22 2.6636 no . .
C62 H47 2.6757 no . .
C62 H57B 3.5887 no . .
C63 H60 3.2390 no . .
C63 H64A 3.1506 no . .
C63 H64B 3.1348 no . .
C63 H64C 2.5575 no . .
C64 H60 2.6589 no . .
C64 H63 2.6684 no . .
C65 H1 3.2491 no . .
C65 H25 3.3094 no . .
H1 H11 2.3028 no . .
H1 H24 2.3403 no . .
H4 H26 2.3185 no . .
H4 H59 2.3367 no . .
H5 H14 2.3398 no . .
H5 H25 2.8047 no . .
H6 H18 2.2604 no . .
H6 H47 2.3379 no . .
H10 H22 2.3126 no . .
H10 H34B 2.7663 no . .
H10 H40A 2.1862 no . .
H11 H25 2.3481 no . .
H12 H42B 2.8994 no . .
H12 H56 2.3345 no . .
H14 H61A 2.8070 no . .
H14 H61B 2.5634 no . .
H14 H61C 3.5696 no . .
H15 H42A 2.8561 no . .
H15 H42B 3.5954 no . .
H15 H49A 2.5674 no . .
H15 H51A 2.5150 no . .
H15 H51B 2.3330 no . .
H16 H33 2.3230 no . .
H16 H34A 3.0829 no . .
H16 H34B 3.1138 no . .
H18 H26 2.3489 no . .
H19 H32B 2.3705 no . .
H19 H40B 3.2564 no . .
H19 H59 2.9079 no . .
H22 H33 3.2456 no . .
H22 H43 3.4871 no . .
H22 H57A 3.3794 no . .
H22 H57B 2.7260 no . .
H22 H62A 2.8751 no . .
H22 H62B 3.5749 no . .
H22 H62C 2.5557 no . .
H24 H44 2.9165 no . .
H27A H42A 3.4970 no . .
H27A H42B 2.4036 no . .
H27A H49A 2.8544 no . .
H27A H49B 2.2892 no . .
H27A H54 2.6384 no . .
H27B H42B 3.5017 no . .
H27B H49A 2.2791 no . .
H27B H49B 2.4594 no . .
H27B H54 2.5572 no . .
H28 H32A 2.3378 no . .
H28 H32B 2.4728 no . .
H28 H40A 3.5379 no . .
H28 H40B 2.7413 no . .
H28 H55A 2.5959 no . .
H29 H39 2.2397 no . .
H29 H49A 3.2649 no . .
H29 H49B 2.3126 no . .
H31 H40A 3.3459 no . .
H31 H40B 2.8386 no . .
H31 H43 2.3272 no . .
H33 H57B 2.6456 no . .
H33 H57C 2.8082 no . .
H34A H40A 3.5041 no . .
H34A H55A 2.2804 no . .
H34A H55B 2.4598 no . .
H34B H40A 2.4211 no . .
H34B H40B 3.5025 no . .
H34B H55A 2.8551 no . .
H34B H55B 2.2928 no . .
H35 H42A 3.1021 no . .
H35 H42B 3.0598 no . .
H35 H60 2.3321 no . .
H42A H44 3.2331 no . .
H43 H57A 2.3457 no . .
H43 H57B 3.3773 no . .
H43 H57C 3.2689 no . .
H44 H51A 2.2908 no . .
H47 H62A 3.2115 no . .
H47 H62B 2.3737 no . .
H47 H62C 3.4417 no . .
H52 H53 2.2341 no . .
H53 H55A 3.2338 no . .
H53 H55B 2.3242 no . .
H54 H63 2.3363 no . .
H56 H61A 3.2314 no . .
H56 H61B 3.4569 no . .
H56 H61C 2.4060 no . .
H57A H62A 3.4262 no . .
H57A H62C 3.4242 no . .
H57B H62A 3.5743 no . .
H57B H62C 2.8719 no . .
H60 H64A 2.6978 no . .
H60 H64B 2.7148 no . .
H60 H64C 3.5878 no . .
H63 H64A 3.3320 no . .
H63 H64B 3.3275 no . .
H63 H64C 2.3399 no . .
S1 H22 3.3916 no . 2_655
S1 H62C 3.4504 no . 2_655
S2 H27A 3.4456 no . 2_556
S2 H27B 3.5410 no . 2_556
S2 H49B 3.3201 no . 2_556
S3 H4 3.2419 no . 1_455
S3 H32B 3.3684 no . .
S3 H51B 3.2288 no . 2_566
O1 H22 3.5012 no . 2_655
O1 H62B 3.4314 no . 2_655
O1 H62C 2.7426 no . 2_655
O2 H15 3.2028 no . 2_566
O2 H32B 3.3191 no . .
O2 H35 3.4733 no . 2_666
O2 H51B 2.6072 no . 2_566
O2 H59 2.5781 no . 2_666
O2 H60 2.7288 no . 2_666
O3 H27A 3.2253 no . 2_556
O3 H49B 2.9385 no . 2_556
O4 H22 3.0073 no . 2_655
O4 H24 2.6851 no . 2_666
O4 H33 2.8933 no . 2_655
O4 H57B 2.6133 no . 2_655
O4 H62C 3.3364 no . 2_655
O5 H4 2.6958 no . 1_455
O5 H26 2.5717 no . 1_455
O5 H28 2.8208 no . .
O5 H32B 3.1447 no . .
O5 H51A 2.9365 no . 2_566
O5 H51B 2.9898 no . 2_566
O6 H27A 3.0061 no . 2_556
O6 H27B 2.9053 no . 2_556
O6 H31 2.5672 no . 2_556
O6 H54 2.7693 no . 2_556
O6 H63 3.5992 no . 2_556
O7 H6 2.6978 no . 1_455
O7 H16 2.5082 no . 2_555
O7 H18 3.3499 no . 1_455
O7 H33 3.0169 no . 2_555
O7 H47 3.2170 no . 1_455
O8 H32A 2.5388 no . 2_566
O8 H43 2.7077 no . 2_556
O8 H56 3.2993 no . 1_455
O8 H57A 3.2494 no . 2_556
O9 H5 2.4430 no . 2_556
O9 H25 3.2747 no . 2_556
O9 H26 2.9915 no . 1_455
O9 H27B 3.3834 no . .
O9 H54 3.0872 no . .
O10 H12 2.2821 no . 2_666
O10 H35 2.9934 no . 2_666
O10 H42A 3.0115 no . 2_666
O10 H42B 2.7632 no . 2_666
N2 H4 2.8066 no . 1_455
C1 H52 3.1763 no . 2_666
C1 H55B 3.5283 no . 1_556
C1 H57B 3.5982 no . 1_566
C1 H57C 3.2211 no . 2_556
C1 H62B 3.5076 no . 2_656
C2 H31 3.5422 no . 2_556
C2 H43 3.4814 no . 2_556
C2 H52 2.9219 no . 2_666
C3 H14 3.0122 no . 2_656
C3 H42A 3.4159 no . 2_666
C3 H44 3.4838 no . 2_666
C4 H5 3.5811 no . 2_656
C4 H14 3.1376 no . 2_656
C4 H15 3.5860 no . 2_666
C4 H27B 3.2063 no . 1_655
C4 H42A 3.3840 no . 2_666
C4 H44 3.0785 no . 2_666
C4 H49A 2.8851 no . 1_655
C4 H51A 3.2274 no . 2_666
C5 H27B 3.0328 no . 2_556
C5 H49A 3.3255 no . 2_556
C5 H49B 3.1728 no . 2_556
C6 H10 3.4140 no . 2_655
C6 H14 3.0932 no . 2_656
C6 H61B 3.1251 no . 2_656
C8 H14 2.8334 no . 2_656
C8 H44 3.1662 no . 2_666
C10 H10 3.5362 no . 2_655
C10 H61B 2.7349 no . 2_656
C11 H47 3.1624 no . 2_656
C11 H52 3.2555 no . 2_666
C11 H55B 3.5905 no . 1_556
C11 H62B 2.8293 no . 2_656
C13 H64B 3.5486 no . 2_656
C13 H64C 2.9673 no . 2_656
C14 H47 3.4641 no . 2_656
C14 H49A 3.5886 no . 2_556
C14 H64B 3.5779 no . 2_656
C15 H4 3.5836 no . 2_666
C16 H11 3.4081 no . 2_556
C16 H16 3.4696 no . 2_555
C16 H34A 3.1406 no . 2_555
C18 H14 2.8248 no . 2_656
C18 H24 3.4877 no . 2_666
C18 H44 2.8030 no . 2_666
C19 H61A 3.3988 no . 2_656
C22 H61B 2.7406 no . 2_656
C22 H61C 3.5579 no . 2_656
C23 H27B 3.5951 no . 2_556
C23 H49B 3.0595 no . 2_556
C24 H52 2.9942 no . 2_666
C24 H57C 3.3486 no . 2_556
C25 H31 3.3583 no . 2_556
C25 H47 3.2291 no . 2_656
C25 H52 3.1565 no . 2_666
C25 H62B 3.3772 no . 2_656
C26 H5 3.3265 no . 2_656
C26 H14 2.9467 no . 2_656
C26 H27B 3.5491 no . 1_655
C26 H44 2.7496 no . 2_666
C26 H51A 3.0604 no . 2_666
C27 H4 2.9595 no . 1_455
C27 H5 3.2530 no . 2_556
C29 H63 3.3113 no . 2_556
C29 H64A 3.2899 no . 1_455
C29 H64B 3.5979 no . 1_455
C30 H64B 3.5262 no . 1_455
C31 H25 3.1879 no . 2_556
C31 H61C 3.5677 no . 2_656
C32 H51B 3.3348 no . 2_566
C33 H11 3.5279 no . 2_556
C33 H34A 3.2275 no . 2_555
C34 H11 3.3495 no . 1_554
C35 H19 3.2926 no . .
C35 H35 3.0970 no . 2_666
C36 H19 3.1908 no . .
C36 H32B 3.4017 no . .
C37 H12 3.0287 no . 2_666
C38 H32A 2.9966 no . 2_566
C38 H43 3.2117 no . 2_556
C38 H56 3.5786 no . 1_455
C39 H43 3.2001 no . 2_556
C39 H56 3.5039 no . 1_455
C39 H61C 3.3235 no . 1_455
C39 H63 3.2603 no . 2_556
C39 H64A 3.4755 no . 1_455
C41 H10 3.4601 no . 2_655
C41 H22 3.4850 no . 2_655
C41 H61B 2.8926 no . 2_656
C42 H59 3.5437 no . 2_666
C43 H39 3.5057 no . 2_556
C43 H61C 3.3925 no . 2_656
C44 H52 3.5876 no . 2_666
C45 H11 3.5734 no . 2_556
C45 H25 3.3104 no . 2_556
C47 H10 3.5198 no . 2_655
C47 H11 3.3895 no . 2_656
C47 H14 3.3666 no . 2_656
C47 H25 3.5482 no . 2_656
C47 H34B 3.5149 no . 2_655
C47 H61B 3.1264 no . 2_656
C49 H4 3.1205 no . 1_455
C49 H5 3.5080 no . 2_556
C49 H64B 3.1405 no . 1_455
C50 H61B 2.9357 no . 2_656
C51 H32A 3.1023 no . 2_566
C52 H12 3.5806 no . 2_666
C52 H62A 3.5742 no . 1_565
C54 H19 3.2054 no . .
C54 H40B 3.2353 no . .
C55 H1 3.5280 no . 1_554
C55 H11 3.5773 no . 1_554
C56 H62A 3.5726 no . 2_656
C56 H64C 3.0879 no . 2_656
C57 H1 3.3635 no . 1_544
C57 H57C 3.4954 no . 2_545
C58 H19 3.3679 no . .
C58 H61A 3.2382 no . 2_656
C59 H14 3.1835 no . 2_656
C59 H42A 2.8342 no . 2_666
C59 H44 3.4359 no . 2_666
C59 H49A 3.1340 no . 1_655
C59 H64B 3.2985 no . .
C60 H19 3.3528 no . .
C60 H59 3.5198 no . .
C61 H39 3.2362 no . 1_655
C61 H63 2.9986 no . 2_656
C61 H64C 3.1500 no . 2_656
C62 H11 3.4171 no . 2_656
C63 H19 3.2973 no . .
C63 H29 3.1740 no . 2_556
C63 H39 3.5155 no . 2_556
C63 H61A 2.7626 no . 2_656
C64 H49A 3.3689 no . 1_655
C64 H61A 3.1849 no . 2_656
C64 H64A 3.2820 no . 2_656
C64 H64C 3.5797 no . 2_656
C65 H43 3.5252 no . 2_556
C65 H52 2.8585 no . 2_666
H1 C55 3.5280 no . 1_556
H1 C57 3.3635 no . 1_566
H1 H55A 3.3442 no . 1_556
H1 H55B 2.8612 no . 1_556
H1 H57A 3.4584 no . 1_566
H1 H57B 2.9255 no . 1_566
H1 H57C 3.1699 no . 1_566
H1 H57C 3.1015 no . 2_556
H4 S3 3.2419 no . 1_655
H4 O5 2.6958 no . 1_655
H4 N2 2.8066 no . 1_655
H4 C15 3.5836 no . 2_666
H4 C27 2.9595 no . 1_655
H4 C49 3.1205 no . 1_655
H4 H15 3.0189 no . 1_655
H4 H15 3.1127 no . 2_666
H4 H27B 2.6422 no . 1_655
H4 H42A 3.5478 no . 2_666
H4 H44 3.5708 no . 2_666
H4 H49A 2.4662 no . 1_655
H4 H51A 3.1066 no . 2_666
H5 O9 2.4430 no . 2_556
H5 C4 3.5811 no . 2_656
H5 C26 3.3265 no . 2_656
H5 C27 3.2530 no . 2_556
H5 C49 3.5080 no . 2_556
H5 H26 3.2269 no . 2_656
H5 H27B 2.4296 no . 2_556
H5 H49A 3.3059 no . 2_556
H5 H49B 3.3065 no . 2_556
H6 O7 2.6978 no . 1_655
H6 H14 3.0732 no . 2_656
H6 H16 3.5563 no . 2_655
H6 H33 3.0648 no . 2_655
H10 C6 3.4140 no . 2_655
H10 C10 3.5362 no . 2_655
H10 C41 3.4601 no . 2_655
H10 C47 3.5198 no . 2_655
H10 H61B 3.2205 no . 2_656
H11 C16 3.4081 no . 2_556
H11 C33 3.5279 no . 2_556
H11 C34 3.3495 no . 1_556
H11 C45 3.5734 no . 2_556
H11 C47 3.3895 no . 2_656
H11 C55 3.5773 no . 1_556
H11 C62 3.4171 no . 2_656
H11 H34A 2.8966 no . 1_556
H11 H34B 3.1904 no . 1_556
H11 H47 2.5476 no . 2_656
H11 H55B 2.9839 no . 1_556
H11 H62B 2.4805 no . 2_656
H12 O10 2.2821 no . 2_666
H12 C37 3.0287 no . 2_666
H12 C52 3.5806 no . 2_666
H12 H52 3.3244 no . 2_666
H14 C3 3.0122 no . 2_656
H14 C4 3.1376 no . 2_656
H14 C6 3.0932 no . 2_656
H14 C8 2.8334 no . 2_656
H14 C18 2.8248 no . 2_656
H14 C26 2.9467 no . 2_656
H14 C47 3.3666 no . 2_656
H14 C59 3.1835 no . 2_656
H14 H6 3.0732 no . 2_656
H14 H18 3.3042 no . 2_656
H14 H26 3.4632 no . 2_656
H14 H47 3.5085 no . 2_656
H15 O2 3.2028 no . 2_566
H15 C4 3.5860 no . 2_666
H15 H4 3.0189 no . 1_455
H15 H4 3.1127 no . 2_666
H15 H59 3.3004 no . 1_455
H16 O7 2.5082 no . 2_555
H16 C16 3.4696 no . 2_555
H16 H6 3.5563 no . 2_655
H16 H16 2.6205 no . 2_555
H16 H34A 2.7782 no . 2_555
H18 O7 3.3499 no . 1_655
H18 H14 3.3042 no . 2_656
H18 H24 3.1184 no . 2_666
H18 H33 3.2808 no . 2_655
H18 H44 3.1726 no . 2_666
H19 C35 3.2926 no . .
H19 C36 3.1908 no . .
H19 C54 3.2054 no . .
H19 C58 3.3679 no . .
H19 C60 3.3528 no . .
H19 C63 3.2973 no . .
H19 H35 3.4267 no . 2_666
H19 H61A 3.5477 no . 2_656
H22 S1 3.3916 no . 2_655
H22 O1 3.5012 no . 2_655
H22 O4 3.0073 no . 2_655
H22 C41 3.4850 no . 2_655
H22 H61B 3.2221 no . 2_656
H24 O4 2.6851 no . 2_666
H24 C18 3.4877 no . 2_666
H24 H18 3.1184 no . 2_666
H24 H52 3.4948 no . 2_666
H24 H57B 3.0073 no . 1_566
H24 H57C 3.3770 no . 1_566
H24 H57C 3.3258 no . 2_556
H25 O9 3.2747 no . 2_556
H25 C31 3.1879 no . 2_556
H25 C45 3.3104 no . 2_556
H25 C47 3.5482 no . 2_656
H25 H31 3.2000 no . 2_556
H25 H47 2.7178 no . 2_656
H25 H62B 3.4578 no . 2_656
H26 O5 2.5717 no . 1_655
H26 O9 2.9915 no . 1_655
H26 H5 3.2269 no . 2_656
H26 H14 3.4632 no . 2_656
H26 H27B 3.2771 no . 1_655
H26 H28 3.2248 no . 1_655
H26 H44 3.1035 no . 2_666
H26 H51A 2.8196 no . 2_666
H27A S2 3.4456 no . 2_556
H27A O3 3.2253 no . 2_556
H27A O6 3.0061 no . 2_556
H27B S2 3.5410 no . 2_556
H27B O6 2.9053 no . 2_556
H27B O9 3.3834 no . .
H27B C4 3.2063 no . 1_455
H27B C5 3.0328 no . 2_556
H27B C23 3.5951 no . 2_556
H27B C26 3.5491 no . 1_455
H27B H4 2.6422 no . 1_455
H27B H5 2.4296 no . 2_556
H27B H26 3.2771 no . 1_455
H28 O5 2.8208 no . .
H28 H26 3.2248 no . 1_455
H28 H51A 3.4120 no . 2_566
H29 C63 3.1740 no . 2_556
H29 H63 2.6854 no . 2_556
H29 H64A 3.2969 no . 1_455
H31 O6 2.5672 no . 2_556
H31 C2 3.5422 no . 2_556
H31 C25 3.3583 no . 2_556
H31 H25 3.2000 no . 2_556
H31 H39 3.0886 no . 2_556
H31 H54 3.3943 no . .
H31 H61C 3.3386 no . 2_656
H31 H63 3.5635 no . .
H32A O8 2.5388 no . 2_566
H32A C38 2.9966 no . 2_566
H32A C51 3.1023 no . 2_566
H32A H51A 3.1870 no . 2_566
H32A H51B 2.6118 no . 2_566
H32A H56 3.4293 no . 2_666
H32A H60 3.2884 no . 2_666
H32B S3 3.3684 no . .
H32B O2 3.3191 no . .
H32B O5 3.1447 no . .
H32B C36 3.4017 no . .
H32B H35 2.9570 no . 2_666
H32B H51B 3.1867 no . 2_566
H32B H60 3.1075 no . 2_666
H33 O4 2.8933 no . 2_655
H33 O7 3.0169 no . 2_555
H33 H6 3.0648 no . 2_655
H33 H18 3.2808 no . 2_655
H33 H34A 2.9376 no . 2_555
H34A C16 3.1406 no . 2_555
H34A C33 3.2275 no . 2_555
H34A H11 2.8966 no . 1_554
H34A H16 2.7782 no . 2_555
H34A H33 2.9376 no . 2_555
H34B C47 3.5149 no . 2_655
H34B H11 3.1904 no . 1_554
H34B H47 3.2861 no . 2_655
H35 O2 3.4733 no . 2_666
H35 O10 2.9934 no . 2_666
H35 C35 3.0970 no . 2_666
H35 H19 3.4267 no . 2_666
H35 H32B 2.9570 no . 2_666
H35 H35 2.6237 no . 2_666
H39 C43 3.5057 no . 2_556
H39 C61 3.2362 no . 1_455
H39 C63 3.5155 no . 2_556
H39 H31 3.0886 no . 2_556
H39 H43 2.7905 no . 2_556
H39 H56 3.0877 no . 1_455
H39 H61A 3.2591 no . 1_455
H39 H61C 2.4373 no . 1_455
H39 H63 2.5971 no . 2_556
H39 H64C 3.5589 no . 2_556
H40A H61B 3.1628 no . 2_656
H40B C54 3.2353 no . .
H40B H54 2.7747 no . .
H40B H61A 3.3987 no . 2_656
H40B H63 3.5984 no . .
H42A O10 3.0115 no . 2_666
H42A C3 3.4159 no . 2_666
H42A C4 3.3840 no . 2_666
H42A C59 2.8342 no . 2_666
H42A H4 3.5478 no . 2_666
H42A H59 2.6105 no . 2_666
H42B O10 2.7632 no . 2_666
H43 O8 2.7077 no . 2_556
H43 C2 3.4814 no . 2_556
H43 C38 3.2117 no . 2_556
H43 C39 3.2001 no . 2_556
H43 C65 3.5252 no . 2_556
H43 H39 2.7905 no . 2_556
H43 H61C 3.0099 no . 2_656
H44 C3 3.4838 no . 2_666
H44 C4 3.0785 no . 2_666
H44 C8 3.1662 no . 2_666
H44 C18 2.8030 no . 2_666
H44 C26 2.7496 no . 2_666
H44 C59 3.4359 no . 2_666
H44 H4 3.5708 no . 2_666
H44 H18 3.1726 no . 2_666
H44 H26 3.1035 no . 2_666
H47 O7 3.2170 no . 1_655
H47 C11 3.1624 no . 2_656
H47 C14 3.4641 no . 2_656
H47 C25 3.2291 no . 2_656
H47 H11 2.5476 no . 2_656
H47 H14 3.5085 no . 2_656
H47 H25 2.7178 no . 2_656
H47 H34B 3.2861 no . 2_655
H49A C4 2.8851 no . 1_455
H49A C5 3.3255 no . 2_556
H49A C14 3.5886 no . 2_556
H49A C59 3.1340 no . 1_455
H49A C64 3.3689 no . 1_455
H49A H4 2.4662 no . 1_455
H49A H5 3.3059 no . 2_556
H49A H59 2.9492 no . 1_455
H49A H64A 3.5820 no . 1_455
H49A H64B 2.4635 no . 1_455
H49B S2 3.3201 no . 2_556
H49B O3 2.9385 no . 2_556
H49B C5 3.1728 no . 2_556
H49B C23 3.0595 no . 2_556
H49B H5 3.3065 no . 2_556
H49B H64B 3.1265 no . 1_455
H51A O5 2.9365 no . 2_566
H51A C4 3.2274 no . 2_666
H51A C26 3.0604 no . 2_666
H51A H4 3.1066 no . 2_666
H51A H26 2.8196 no . 2_666
H51A H28 3.4120 no . 2_566
H51A H32A 3.1870 no . 2_566
H51B S3 3.2288 no . 2_566
H51B O2 2.6072 no . 2_566
H51B O5 2.9898 no . 2_566
H51B C32 3.3348 no . 2_566
H51B H32A 2.6118 no . 2_566
H51B H32B 3.1867 no . 2_566
H51B H60 2.7567 no . 1_455
H52 C1 3.1763 no . 2_666
H52 C2 2.9219 no . 2_666
H52 C11 3.2555 no . 2_666
H52 C24 2.9942 no . 2_666
H52 C25 3.1565 no . 2_666
H52 C44 3.5876 no . 2_666
H52 C65 2.8585 no . 2_666
H52 H12 3.3244 no . 2_666
H52 H24 3.4948 no . 2_666
H52 H62A 3.3771 no . 1_565
H52 H62B 3.3323 no . 1_565
H53 H62A 3.4517 no . 1_565
H53 H62B 3.4172 no . 1_565
H53 H62C 3.5500 no . 2_655
H54 O6 2.7693 no . 2_556
H54 O9 3.0872 no . .
H54 H31 3.3943 no . .
H54 H40B 2.7747 no . .
H55A H1 3.3442 no . 1_554
H55A H57A 3.4273 no . 1_565
H55B C1 3.5283 no . 1_554
H55B C11 3.5905 no . 1_554
H55B H1 2.8612 no . 1_554
H55B H11 2.9839 no . 1_554
H55B H62B 3.2627 no . 2_655
H56 O8 3.2993 no . 1_655
H56 C38 3.5786 no . 1_655
H56 C39 3.5039 no . 1_655
H56 H32A 3.4293 no . 2_666
H56 H39 3.0877 no . 1_655
H56 H62A 3.5083 no . 2_656
H56 H64C 3.1692 no . 2_656
H57A O8 3.2494 no . 2_556
H57A H1 3.4584 no . 1_544
H57A H55A 3.4273 no . 1_545
H57B O4 2.6133 no . 2_655
H57B C1 3.5982 no . 1_544
H57B H1 2.9255 no . 1_544
H57B H24 3.0073 no . 1_544
H57C C1 3.2211 no . 2_556
H57C C24 3.3486 no . 2_556
H57C C57 3.4954 no . 2_545
H57C H1 3.1699 no . 1_544
H57C H1 3.1015 no . 2_556
H57C H24 3.3770 no . 1_544
H57C H24 3.3258 no . 2_556
H57C H57C 2.5715 no . 2_545
H59 O2 2.5781 no . 2_666
H59 C42 3.5437 no . 2_666
H59 C60 3.5198 no . .
H59 H15 3.3004 no . 1_655
H59 H42A 2.6105 no . 2_666
H59 H49A 2.9492 no . 1_655
H59 H60 3.3292 no . .
H59 H64B 2.8676 no . .
H60 O2 2.7288 no . 2_666
H60 H32A 3.2884 no . 2_666
H60 H32B 3.1075 no . 2_666
H60 H51B 2.7567 no . 1_655
H60 H59 3.3292 no . .
H61A C19 3.3988 no . 2_656
H61A C58 3.2382 no . 2_656
H61A C63 2.7626 no . 2_656
H61A C64 3.1849 no . 2_656
H61A H19 3.5477 no . 2_656
H61A H39 3.2591 no . 1_655
H61A H40B 3.3987 no . 2_656
H61A H63 2.2494 no . 2_656
H61A H64B 3.2726 no . 2_656
H61A H64C 2.6434 no . 2_656
H61B C6 3.1251 no . 2_656
H61B C10 2.7349 no . 2_656
H61B C22 2.7406 no . 2_656
H61B C41 2.8926 no . 2_656
H61B C47 3.1264 no . 2_656
H61B C50 2.9357 no . 2_656
H61B H10 3.2205 no . 2_656
H61B H22 3.2221 no . 2_656
H61B H40A 3.1628 no . 2_656
H61B H62A 3.5450 no . 2_656
H61C C22 3.5579 no . 2_656
H61C C31 3.5677 no . 2_656
H61C C39 3.3235 no . 1_655
H61C C43 3.3925 no . 2_656
H61C H31 3.3386 no . 2_656
H61C H39 2.4373 no . 1_655
H61C H43 3.0099 no . 2_656
H61C H62A 3.3974 no . 2_656
H61C H63 2.9392 no . 2_656
H61C H64C 3.3857 no . 2_656
H62A C52 3.5742 no . 1_545
H62A C56 3.5726 no . 2_656
H62A H52 3.3771 no . 1_545
H62A H53 3.4517 no . 1_545
H62A H56 3.5083 no . 2_656
H62A H61B 3.5450 no . 2_656
H62A H61C 3.3974 no . 2_656
H62B O1 3.4314 no . 2_655
H62B C1 3.5076 no . 2_656
H62B C11 2.8293 no . 2_656
H62B C25 3.3772 no . 2_656
H62B H11 2.4805 no . 2_656
H62B H25 3.4578 no . 2_656
H62B H52 3.3323 no . 1_545
H62B H53 3.4172 no . 1_545
H62B H55B 3.2627 no . 2_655
H62C S1 3.4504 no . 2_655
H62C O1 2.7426 no . 2_655
H62C O4 3.3364 no . 2_655
H62C H53 3.5500 no . 2_655
H63 O6 3.5992 no . 2_556
H63 C29 3.3113 no . 2_556
H63 C39 3.2603 no . 2_556
H63 C61 2.9986 no . 2_656
H63 H29 2.6854 no . 2_556
H63 H31 3.5635 no . .
H63 H39 2.5971 no . 2_556
H63 H40B 3.5984 no . .
H63 H61A 2.2494 no . 2_656
H63 H61C 2.9392 no . 2_656
H64A C29 3.2899 no . 1_655
H64A C39 3.4755 no . 1_655
H64A C64 3.2820 no . 2_656
H64A H29 3.2969 no . 1_655
H64A H49A 3.5820 no . 1_655
H64A H64A 2.8930 no . 2_656
H64A H64C 2.8019 no . 2_656
H64B C13 3.5486 no . 2_656
H64B C14 3.5779 no . 2_656
H64B C29 3.5979 no . 1_655
H64B C30 3.5262 no . 1_655
H64B C49 3.1405 no . 1_655
H64B C59 3.2985 no . .
H64B H49A 2.4635 no . 1_655
H64B H49B 3.1265 no . 1_655
H64B H59 2.8676 no . .
H64B H61A 3.2726 no . 2_656
H64C C13 2.9673 no . 2_656
H64C C56 3.0879 no . 2_656
H64C C61 3.1500 no . 2_656
H64C C64 3.5797 no . 2_656
H64C H39 3.5589 no . 2_556
H64C H56 3.1692 no . 2_656
H64C H61A 2.6434 no . 2_656
H64C H61C 3.3857 no . 2_656
H64C H64A 2.8019 no . 2_656
H64C H64C 3.5291 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1008194'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_140606nemoto17

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H30 N2 O5 S2'
_chemical_formula_moiety         'C32 H30 N2 O5 S2'
_chemical_formula_weight         586.72
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.76675(19)
_cell_length_b                   17.8920(4)
_cell_length_c                   14.4006(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.0238(9)
_cell_angle_gamma                90.0000
_cell_volume                     2772.38(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19490
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232.00
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.809

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            29210
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5055
_reflns_number_gt                3459
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1480
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5055
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0252P)²+6.1629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.81399(9) 0.22855(5) 0.40709(7) 0.0272(3) Uani 1.0 4 d . . .
S2 S 0.42463(9) 0.11584(5) 0.16347(7) 0.0279(3) Uani 1.0 4 d . . .
O1 O 0.7737(3) 0.24326(14) 0.49919(18) 0.0322(7) Uani 1.0 4 d . . .
O2 O 0.7617(3) 0.26906(14) 0.32927(19) 0.0312(7) Uani 1.0 4 d . . .
O3 O 0.3917(3) 0.17835(14) 0.22001(19) 0.0322(7) Uani 1.0 4 d . . .
O4 O 0.3434(3) 0.09262(15) 0.08792(18) 0.0323(7) Uani 1.0 4 d . . .
O5 O 1.1405(3) -0.05088(16) 0.1340(2) 0.0416(8) Uani 1.0 4 d . . .
N1 N 0.5563(3) 0.13819(16) 0.1173(3) 0.0252(7) Uani 1.0 4 d . . .
N3 N 0.7813(3) 0.13972(16) 0.3852(2) 0.0243(7) Uani 1.0 4 d . . .
C1 C 1.0368(4) 0.2374(2) 0.3231(3) 0.0303(9) Uani 1.0 4 d . . .
C2 C 1.2324(4) 0.2638(2) 0.4060(3) 0.0284(9) Uani 1.0 4 d . . .
C3 C 0.9014(4) 0.0847(2) 0.0974(3) 0.0263(9) Uani 1.0 4 d . . .
C4 C 1.0134(4) 0.0523(2) 0.0970(3) 0.0277(9) Uani 1.0 4 d . . .
C5 C 0.8097(4) 0.0791(2) 0.4513(3) 0.0268(9) Uani 1.0 4 d . . .
C6 C 0.9316(4) -0.0601(2) 0.1817(3) 0.0280(9) Uani 1.0 4 d . . .
C7 C 0.5055(4) -0.0854(3) 0.3506(3) 0.0297(9) Uani 1.0 4 d . . .
C8 C 0.6879(4) 0.0275(2) 0.0815(3) 0.0264(9) Uani 1.0 4 d . . .
C9 C 0.7831(4) 0.0772(3) 0.5441(3) 0.0288(9) Uani 1.0 4 d . . .
C10 C 0.9768(4) 0.2387(2) 0.4072(3) 0.0265(9) Uani 1.0 4 d . . .
C11 C 0.8571(4) 0.0172(2) 0.4043(3) 0.0252(9) Uani 1.0 4 d . . .
C12 C 0.8359(4) -0.0068(2) 0.2207(3) 0.0248(9) Uani 1.0 4 d . . .
C13 C 0.5103(4) 0.0490(3) 0.3245(3) 0.0271(9) Uani 1.0 4 d . . .
C14 C 0.8734(4) -0.0493(2) 0.4515(3) 0.0283(9) Uani 1.0 4 d . . .
C15 C 1.1713(4) 0.2634(2) 0.4891(3) 0.0306(10) Uani 1.0 4 d . . .
C16 C 0.8023(4) 0.10837(19) 0.2960(3) 0.0227(8) Uani 1.0 4 d . . .
C17 C 0.4491(4) 0.0388(2) 0.2380(3) 0.0273(9) Uani 1.0 4 d . . .
C18 C 0.8814(4) 0.03900(19) 0.3052(3) 0.0243(9) Uani 1.0 4 d . . .
C19 C 0.6537(4) 0.17348(19) 0.1787(3) 0.0265(9) Uani 1.0 4 d . . .
C20 C 0.4141(4) -0.0329(2) 0.2093(3) 0.0281(9) Uani 1.0 4 d . . .
C21 C 0.7472(4) 0.11628(19) 0.2134(3) 0.0244(9) Uani 1.0 4 d . . .
C22 C 1.1644(4) 0.2498(2) 0.3233(3) 0.0297(9) Uani 1.0 4 d . . .
C23 C 1.0393(4) -0.0211(2) 0.1387(3) 0.0283(9) Uani 1.0 4 d . . .
C24 C 0.4425(4) -0.0936(3) 0.2657(3) 0.0298(9) Uani 1.0 4 d . . .
C25 C 0.8436(4) -0.0534(3) 0.5445(3) 0.0306(10) Uani 1.0 4 d . . .
C26 C 0.7921(4) 0.0541(2) 0.1494(3) 0.0244(9) Uani 1.0 4 d . . .
C27 C 0.6064(4) 0.0913(2) 0.0437(3) 0.0275(9) Uani 1.0 4 d . . .
C28 C 0.8011(4) 0.0094(3) 0.5907(3) 0.0324(10) Uani 1.0 4 d . . .
C29 C 1.0432(4) 0.2502(2) 0.4907(3) 0.0298(9) Uani 1.0 4 d . . .
C30 C 0.5378(4) -0.1509(3) 0.4117(3) 0.0381(11) Uani 1.0 4 d . . .
C31 C 0.5389(4) -0.0128(3) 0.3796(3) 0.0309(10) Uani 1.0 4 d . . .
C32 C 1.3689(4) 0.2817(3) 0.4039(4) 0.0382(11) Uani 1.0 4 d . . .
H1 H 0.9913 0.2283 0.2665 0.0364 Uiso 1.0 4 calc R . .
H3 H 0.8895 0.1296 0.0630 0.0315 Uiso 1.0 4 calc R . .
H4 H 1.0792 0.0781 0.0685 0.0333 Uiso 1.0 4 calc R . .
H6A H 0.9639 -0.0928 0.2324 0.0336 Uiso 1.0 4 calc R . .
H6B H 0.8900 -0.0923 0.1342 0.0336 Uiso 1.0 4 calc R . .
H8A H 0.7256 0.0013 0.0288 0.0317 Uiso 1.0 4 calc R . .
H8B H 0.6351 -0.0089 0.1136 0.0317 Uiso 1.0 4 calc R . .
H9 H 0.7538 0.1202 0.5752 0.0345 Uiso 1.0 4 calc R . .
H12 H 0.7618 -0.0366 0.2385 0.0297 Uiso 1.0 4 calc R . .
H13 H 0.5322 0.0978 0.3454 0.0325 Uiso 1.0 4 calc R . .
H14 H 0.9047 -0.0919 0.4207 0.0340 Uiso 1.0 4 calc R . .
H15 H 1.2169 0.2722 0.5457 0.0367 Uiso 1.0 4 calc R . .
H18 H 0.9710 0.0522 0.2993 0.0292 Uiso 1.0 4 calc R . .
H19A H 0.6142 0.1972 0.2323 0.0318 Uiso 1.0 4 calc R . .
H19B H 0.6966 0.2129 0.1439 0.0318 Uiso 1.0 4 calc R . .
H20 H 0.3709 -0.0400 0.1514 0.0337 Uiso 1.0 4 calc R . .
H22 H 1.2060 0.2486 0.2662 0.0356 Uiso 1.0 4 calc R . .
H24 H 0.4181 -0.1422 0.2456 0.0357 Uiso 1.0 4 calc R . .
H25 H 0.8524 -0.0995 0.5768 0.0368 Uiso 1.0 4 calc R . .
H27A H 0.6560 0.1230 0.0025 0.0330 Uiso 1.0 4 calc R . .
H27B H 0.5364 0.0701 0.0058 0.0330 Uiso 1.0 4 calc R . .
H28 H 0.7840 0.0060 0.6549 0.0389 Uiso 1.0 4 calc R . .
H29 H 1.0022 0.2491 0.5480 0.0358 Uiso 1.0 4 calc R . .
H30A H 0.4694 -0.1607 0.4531 0.0457 Uiso 1.0 4 calc R . .
H30B H 0.6136 -0.1399 0.4489 0.0457 Uiso 1.0 4 calc R . .
H30C H 0.5516 -0.1951 0.3731 0.0457 Uiso 1.0 4 calc R . .
H31 H 0.5816 -0.0060 0.4379 0.0370 Uiso 1.0 4 calc R . .
H32A H 1.4088 0.2482 0.3602 0.0458 Uiso 1.0 4 calc R . .
H32B H 1.4070 0.2750 0.4662 0.0458 Uiso 1.0 4 calc R . .
H32C H 1.3797 0.3336 0.3841 0.0458 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.434(3) yes . .
S1 O2 1.433(3) yes . .
S1 N3 1.656(3) yes . .
S1 C10 1.762(4) yes . .
S2 O3 1.435(3) yes . .
S2 O4 1.433(3) yes . .
S2 N1 1.636(4) yes . .
S2 C17 1.761(4) yes . .
O5 C23 1.217(5) yes . .
N1 C19 1.488(5) yes . .
N1 C27 1.469(5) yes . .
N3 C5 1.468(5) yes . .
N3 C16 1.427(5) yes . .
C1 C10 1.394(6) yes . .
C1 C22 1.391(6) yes . .
C2 C15 1.386(6) yes . .
C2 C22 1.399(6) yes . .
C2 C32 1.505(6) yes . .
C3 C4 1.338(6) yes . .
C3 C26 1.520(6) yes . .
C4 C23 1.467(6) yes . .
C5 C9 1.378(6) yes . .
C5 C11 1.403(6) yes . .
C6 C12 1.526(6) yes . .
C6 C23 1.504(6) yes . .
C7 C24 1.386(6) yes . .
C7 C30 1.500(6) yes . .
C7 C31 1.407(6) yes . .
C8 C26 1.538(6) yes . .
C8 C27 1.529(6) yes . .
C9 C28 1.397(6) yes . .
C10 C29 1.392(6) yes . .
C11 C14 1.378(6) yes . .
C11 C18 1.512(6) yes . .
C12 C18 1.534(5) yes . .
C12 C26 1.558(6) yes . .
C13 C17 1.401(6) yes . .
C13 C31 1.389(6) yes . .
C14 C25 1.390(6) yes . .
C15 C29 1.400(6) yes . .
C16 C18 1.508(5) yes . .
C16 C21 1.319(6) yes . .
C17 C20 1.396(6) yes . .
C19 C21 1.508(5) yes . .
C20 C24 1.383(6) yes . .
C21 C26 1.533(6) yes . .
C25 C28 1.391(6) yes . .
C1 H1 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9 0.950 no . .
C12 H12 1.000 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C18 H18 1.000 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 S1 O2 120.47(16) yes . . .
O1 S1 N3 106.45(16) yes . . .
O1 S1 C10 108.26(18) yes . . .
O2 S1 N3 105.18(16) yes . . .
O2 S1 C10 108.18(18) yes . . .
N3 S1 C10 107.66(17) yes . . .
O3 S2 O4 120.03(17) yes . . .
O3 S2 N1 105.94(16) yes . . .
O3 S2 C17 107.39(18) yes . . .
O4 S2 N1 106.05(17) yes . . .
O4 S2 C17 108.05(17) yes . . .
N1 S2 C17 109.02(17) yes . . .
S2 N1 C19 117.7(3) yes . . .
S2 N1 C27 119.9(3) yes . . .
C19 N1 C27 113.7(3) yes . . .
S1 N3 C5 123.2(3) yes . . .
S1 N3 C16 120.6(3) yes . . .
C5 N3 C16 104.9(3) yes . . .
C10 C1 C22 118.9(4) yes . . .
C15 C2 C22 119.0(4) yes . . .
C15 C2 C32 120.8(4) yes . . .
C22 C2 C32 120.2(4) yes . . .
C4 C3 C26 124.0(4) yes . . .
C3 C4 C23 123.0(4) yes . . .
N3 C5 C9 127.0(4) yes . . .
N3 C5 C11 110.0(4) yes . . .
C9 C5 C11 122.7(4) yes . . .
C12 C6 C23 113.7(3) yes . . .
C24 C7 C30 122.1(4) yes . . .
C24 C7 C31 118.1(4) yes . . .
C30 C7 C31 119.8(4) yes . . .
C26 C8 C27 113.1(3) yes . . .
C5 C9 C28 117.2(4) yes . . .
S1 C10 C1 119.3(3) yes . . .
S1 C10 C29 119.8(3) yes . . .
C1 C10 C29 120.9(4) yes . . .
C5 C11 C14 119.1(4) yes . . .
C5 C11 C18 109.2(4) yes . . .
C14 C11 C18 131.7(4) yes . . .
C6 C12 C18 115.1(3) yes . . .
C6 C12 C26 112.8(3) yes . . .
C18 C12 C26 103.3(3) yes . . .
C17 C13 C31 119.5(4) yes . . .
C11 C14 C25 119.4(4) yes . . .
C2 C15 C29 120.8(4) yes . . .
N3 C16 C18 110.6(3) yes . . .
N3 C16 C21 133.6(4) yes . . .
C18 C16 C21 113.7(4) yes . . .
S2 C17 C13 119.7(3) yes . . .
S2 C17 C20 120.4(3) yes . . .
C13 C17 C20 119.7(4) yes . . .
C11 C18 C12 123.4(3) yes . . .
C11 C18 C16 100.3(3) yes . . .
C12 C18 C16 101.9(3) yes . . .
N1 C19 C21 110.9(3) yes . . .
C17 C20 C24 119.8(4) yes . . .
C16 C21 C19 130.2(4) yes . . .
C16 C21 C26 108.8(3) yes . . .
C19 C21 C26 121.0(4) yes . . .
C1 C22 C2 121.2(4) yes . . .
O5 C23 C4 121.8(4) yes . . .
O5 C23 C6 121.6(4) yes . . .
C4 C23 C6 116.5(4) yes . . .
C7 C24 C20 121.7(4) yes . . .
C14 C25 C28 120.6(4) yes . . .
C3 C26 C8 111.0(3) yes . . .
C3 C26 C12 110.8(3) yes . . .
C3 C26 C21 107.5(3) yes . . .
C8 C26 C12 113.5(3) yes . . .
C8 C26 C21 111.6(3) yes . . .
C12 C26 C21 101.9(3) yes . . .
N1 C27 C8 113.0(3) yes . . .
C9 C28 C25 121.0(4) yes . . .
C10 C29 C15 119.2(4) yes . . .
C7 C31 C13 121.1(4) yes . . .
C10 C1 H1 120.544 no . . .
C22 C1 H1 120.533 no . . .
C4 C3 H3 117.972 no . . .
C26 C3 H3 117.985 no . . .
C3 C4 H4 118.525 no . . .
C23 C4 H4 118.508 no . . .
C12 C6 H6A 108.822 no . . .
C12 C6 H6B 108.820 no . . .
C23 C6 H6A 108.811 no . . .
C23 C6 H6B 108.810 no . . .
H6A C6 H6B 107.684 no . . .
C26 C8 H8A 108.964 no . . .
C26 C8 H8B 108.970 no . . .
C27 C8 H8A 108.961 no . . .
C27 C8 H8B 108.967 no . . .
H8A C8 H8B 107.779 no . . .
C5 C9 H9 121.398 no . . .
C28 C9 H9 121.381 no . . .
C6 C12 H12 108.442 no . . .
C18 C12 H12 108.444 no . . .
C26 C12 H12 108.447 no . . .
C17 C13 H13 120.253 no . . .
C31 C13 H13 120.246 no . . .
C11 C14 H14 120.299 no . . .
C25 C14 H14 120.294 no . . .
C2 C15 H15 119.585 no . . .
C29 C15 H15 119.592 no . . .
C11 C18 H18 109.954 no . . .
C12 C18 H18 109.939 no . . .
C16 C18 H18 109.958 no . . .
N1 C19 H19A 109.460 no . . .
N1 C19 H19B 109.462 no . . .
C21 C19 H19A 109.459 no . . .
C21 C19 H19B 109.460 no . . .
H19A C19 H19B 108.044 no . . .
C17 C20 H20 120.121 no . . .
C24 C20 H20 120.128 no . . .
C1 C22 H22 119.418 no . . .
C2 C22 H22 119.414 no . . .
C7 C24 H24 119.126 no . . .
C20 C24 H24 119.128 no . . .
C14 C25 H25 119.724 no . . .
C28 C25 H25 119.725 no . . .
N1 C27 H27A 108.984 no . . .
N1 C27 H27B 108.990 no . . .
C8 C27 H27A 108.996 no . . .
C8 C27 H27B 108.983 no . . .
H27A C27 H27B 107.785 no . . .
C9 C28 H28 119.522 no . . .
C25 C28 H28 119.502 no . . .
C10 C29 H29 120.402 no . . .
C15 C29 H29 120.405 no . . .
C7 C30 H30A 109.467 no . . .
C7 C30 H30B 109.479 no . . .
C7 C30 H30C 109.478 no . . .
H30A C30 H30B 109.468 no . . .
H30A C30 H30C 109.463 no . . .
H30B C30 H30C 109.472 no . . .
C7 C31 H31 119.458 no . . .
C13 C31 H31 119.462 no . . .
C2 C32 H32A 109.474 no . . .
C2 C32 H32B 109.468 no . . .
C2 C32 H32C 109.471 no . . .
H32A C32 H32B 109.464 no . . .
H32A C32 H32C 109.477 no . . .
H32B C32 H32C 109.474 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S1 N3 C5 -46.1(3) no . . . .
O1 S1 N3 C16 175.7(2) no . . . .
O1 S1 C10 C1 -171.2(3) no . . . .
O1 S1 C10 C29 6.7(3) no . . . .
O2 S1 N3 C5 -175.0(3) no . . . .
O2 S1 N3 C16 46.8(3) no . . . .
O2 S1 C10 C1 -39.1(3) no . . . .
O2 S1 C10 C29 138.8(3) no . . . .
N3 S1 C10 C1 74.1(3) no . . . .
N3 S1 C10 C29 -108.0(3) no . . . .
C10 S1 N3 C5 69.8(3) no . . . .
C10 S1 N3 C16 -68.4(3) no . . . .
O3 S2 N1 C19 44.0(3) no . . . .
O3 S2 N1 C27 -170.3(2) no . . . .
O3 S2 C17 C13 -39.8(3) no . . . .
O3 S2 C17 C20 143.7(3) no . . . .
O4 S2 N1 C19 172.59(19) no . . . .
O4 S2 N1 C27 -41.7(3) no . . . .
O4 S2 C17 C13 -170.6(3) no . . . .
O4 S2 C17 C20 12.9(4) no . . . .
N1 S2 C17 C13 74.5(3) no . . . .
N1 S2 C17 C20 -101.9(3) no . . . .
C17 S2 N1 C19 -71.3(3) no . . . .
C17 S2 N1 C27 74.4(3) no . . . .
S2 N1 C19 C21 97.8(3) no . . . .
S2 N1 C27 C8 -88.0(3) no . . . .
C19 N1 C27 C8 58.9(4) no . . . .
C27 N1 C19 C21 -50.0(4) no . . . .
S1 N3 C5 C9 48.7(5) no . . . .
S1 N3 C5 C11 -138.0(3) no . . . .
S1 N3 C16 C18 126.5(3) no . . . .
S1 N3 C16 C21 -71.6(5) no . . . .
C5 N3 C16 C18 -18.3(4) no . . . .
C5 N3 C16 C21 143.7(4) no . . . .
C16 N3 C5 C9 -167.7(3) no . . . .
C16 N3 C5 C11 5.6(4) no . . . .
C10 C1 C22 C2 -0.5(6) no . . . .
C22 C1 C10 S1 176.3(3) no . . . .
C22 C1 C10 C29 -1.6(5) no . . . .
C15 C2 C22 C1 1.7(6) no . . . .
C22 C2 C15 C29 -0.8(5) no . . . .
C32 C2 C15 C29 177.0(3) no . . . .
C32 C2 C22 C1 -176.2(3) no . . . .
C4 C3 C26 C8 -112.8(4) no . . . .
C4 C3 C26 C12 14.3(5) no . . . .
C4 C3 C26 C21 124.9(4) no . . . .
C26 C3 C4 C23 6.9(6) no . . . .
C3 C4 C23 O5 176.7(4) no . . . .
C3 C4 C23 C6 0.9(6) no . . . .
N3 C5 C9 C28 170.4(3) no . . . .
N3 C5 C11 C14 -171.0(3) no . . . .
N3 C5 C11 C18 9.0(4) no . . . .
C9 C5 C11 C14 2.6(6) no . . . .
C9 C5 C11 C18 -177.4(3) no . . . .
C11 C5 C9 C28 -2.2(6) no . . . .
C12 C6 C23 O5 154.1(4) no . . . .
C12 C6 C23 C4 -30.1(5) no . . . .
C23 C6 C12 C18 -67.2(4) no . . . .
C23 C6 C12 C26 51.0(4) no . . . .
C30 C7 C24 C20 -179.4(4) no . . . .
C24 C7 C31 C13 -0.5(6) no . . . .
C31 C7 C24 C20 1.0(6) no . . . .
C30 C7 C31 C13 179.9(4) no . . . .
C26 C8 C27 N1 -52.9(4) no . . . .
C27 C8 C26 C3 -80.6(4) no . . . .
C27 C8 C26 C12 153.8(3) no . . . .
C27 C8 C26 C21 39.3(4) no . . . .
C5 C9 C28 C25 -0.3(6) no . . . .
S1 C10 C29 C15 -175.5(3) no . . . .
C1 C10 C29 C15 2.4(6) no . . . .
C5 C11 C14 C25 -0.5(5) no . . . .
C5 C11 C18 C12 -130.5(4) no . . . .
C5 C11 C18 C16 -18.7(4) no . . . .
C14 C11 C18 C12 49.5(6) no . . . .
C14 C11 C18 C16 161.3(4) no . . . .
C18 C11 C14 C25 179.4(4) no . . . .
C6 C12 C18 C11 -97.2(4) no . . . .
C6 C12 C18 C16 151.8(3) no . . . .
C6 C12 C26 C3 -42.2(4) no . . . .
C6 C12 C26 C8 83.5(4) no . . . .
C6 C12 C26 C21 -156.3(3) no . . . .
C18 C12 C26 C3 82.8(4) no . . . .
C18 C12 C26 C8 -151.5(3) no . . . .
C18 C12 C26 C21 -31.3(4) no . . . .
C26 C12 C18 C11 139.4(3) no . . . .
C26 C12 C18 C16 28.4(4) no . . . .
C17 C13 C31 C7 -1.0(6) no . . . .
C31 C13 C17 S2 -174.5(3) no . . . .
C31 C13 C17 C20 2.0(6) no . . . .
C11 C14 C25 C28 -1.8(6) no . . . .
C2 C15 C29 C10 -1.1(6) no . . . .
N3 C16 C18 C11 22.7(4) no . . . .
N3 C16 C18 C12 150.3(3) no . . . .
N3 C16 C21 C19 12.9(7) no . . . .
N3 C16 C21 C26 -166.6(4) no . . . .
C18 C16 C21 C19 174.4(3) no . . . .
C18 C16 C21 C26 -5.0(5) no . . . .
C21 C16 C18 C11 -143.1(3) no . . . .
C21 C16 C18 C12 -15.5(4) no . . . .
S2 C17 C20 C24 175.0(3) no . . . .
C13 C17 C20 C24 -1.4(6) no . . . .
N1 C19 C21 C16 -139.9(4) no . . . .
N1 C19 C21 C26 39.5(5) no . . . .
C17 C20 C24 C7 -0.1(6) no . . . .
C16 C21 C26 C3 -93.5(4) no . . . .
C16 C21 C26 C8 144.6(3) no . . . .
C16 C21 C26 C12 23.1(4) no . . . .
C19 C21 C26 C3 87.0(4) no . . . .
C19 C21 C26 C8 -34.9(5) no . . . .
C19 C21 C26 C12 -156.4(3) no . . . .
C14 C25 C28 C9 2.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C9 3.374(4) no . .
S1 C21 3.492(4) no . .
S2 C8 3.488(4) no . .
S2 C21 3.521(4) no . .
O1 C5 3.045(5) no . .
O1 C9 3.042(5) no . .
O1 C29 2.911(5) no . .
O2 C1 3.020(5) no . .
O2 C16 2.950(5) no . .
O2 C19 2.967(5) no . .
O2 C21 3.204(5) no . .
O3 C13 3.020(5) no . .
O3 C19 2.904(5) no . .
O4 C20 2.930(5) no . .
O4 C27 2.924(5) no . .
O5 C3 3.563(5) no . .
N1 C13 3.436(5) no . .
N1 C26 2.974(5) no . .
N3 C1 3.405(5) no . .
N3 C12 3.596(5) no . .
N3 C13 3.425(5) no . .
N3 C19 3.287(5) no . .
C1 C15 2.791(6) no . .
C1 C16 3.433(6) no . .
C2 C10 2.789(6) no . .
C3 C6 2.874(6) no . .
C3 C16 3.117(6) no . .
C3 C18 3.117(6) no . .
C3 C19 3.351(6) no . .
C3 C27 3.245(6) no . .
C4 C8 3.532(6) no . .
C4 C12 2.861(6) no . .
C4 C18 3.372(6) no . .
C4 C21 3.560(6) no . .
C5 C10 3.445(6) no . .
C5 C21 3.532(6) no . .
C5 C25 2.743(6) no . .
C5 C31 3.473(6) no . .
C6 C8 3.339(6) no . .
C7 C17 2.805(6) no . .
C8 C16 3.590(6) no . .
C8 C17 3.485(6) no . .
C8 C19 2.993(5) no . .
C9 C14 2.818(6) no . .
C10 C16 3.364(5) no . .
C11 C21 3.446(6) no . .
C11 C28 2.775(6) no . .
C11 C31 3.474(6) no . .
C12 C14 3.420(6) no . .
C13 C16 3.357(6) no . .
C13 C19 3.461(6) no . .
C13 C21 3.287(6) no . .
C13 C24 2.777(6) no . .
C17 C19 3.394(6) no . .
C17 C21 3.525(6) no . .
C17 C27 3.452(6) no . .
C18 C23 3.176(6) no . .
C20 C31 2.778(6) no . .
C21 C27 2.865(6) no . .
C22 C29 2.781(6) no . .
C23 C26 2.991(6) no . .
O1 C19 3.288(5) no . 4_555
O1 C27 3.535(5) no . 4_555
O2 O5 3.425(4) no . 2_755
O2 C24 3.540(5) no . 2_655
O3 C2 3.575(5) no . 1_455
O3 C22 3.177(5) no . 1_455
O3 C32 3.247(6) no . 1_455
O4 O5 3.450(4) no . 1_455
O4 C8 3.259(5) no . 3_655
O4 C15 3.450(5) no . 4_454
O4 C32 3.493(6) no . 4_454
O5 O2 3.425(4) no . 2_745
O5 O4 3.450(4) no . 1_655
O5 C3 3.401(5) no . 3_755
O5 C20 3.119(5) no . 1_655
C2 O3 3.575(5) no . 1_655
C3 O5 3.401(5) no . 3_755
C4 C4 3.368(6) no . 3_755
C4 C23 3.467(6) no . 3_755
C6 C22 3.556(5) no . 2_745
C7 C9 3.508(6) no . 3_656
C8 O4 3.259(5) no . 3_655
C9 C7 3.508(6) no . 3_656
C11 C14 3.555(6) no . 3_756
C11 C25 3.343(6) no . 3_756
C14 C11 3.555(6) no . 3_756
C14 C14 3.497(6) no . 3_756
C14 C25 3.557(6) no . 3_756
C15 O4 3.450(5) no . 4_655
C19 O1 3.288(5) no . 4_554
C20 O5 3.119(5) no . 1_455
C22 O3 3.177(5) no . 1_655
C22 C6 3.556(5) no . 2_755
C23 C4 3.467(6) no . 3_755
C24 O2 3.540(5) no . 2_645
C25 C11 3.343(6) no . 3_756
C25 C14 3.557(6) no . 3_756
C27 O1 3.535(5) no . 4_554
C32 O3 3.247(6) no . 1_655
C32 O4 3.493(6) no . 4_655
S1 H1 2.8318 no . .
S1 H9 3.1855 no . .
S1 H19A 3.3001 no . .
S1 H29 2.8400 no . .
S2 H8B 3.2781 no . .
S2 H13 2.8447 no . .
S2 H19A 2.6700 no . .
S2 H19B 3.4249 no . .
S2 H20 2.8520 no . .
S2 H27A 3.4646 no . .
S2 H27B 2.7332 no . .
O1 H9 2.4711 no . .
O1 H29 2.5362 no . .
O2 H1 2.7601 no . .
O2 H19A 2.4424 no . .
O2 H19B 2.9146 no . .
O3 H13 2.7259 no . .
O3 H19A 2.4194 no . .
O3 H19B 3.5513 no . .
O4 H20 2.5562 no . .
O4 H27B 2.4611 no . .
O5 H4 2.5697 no . .
O5 H6A 2.5253 no . .
O5 H6B 2.7972 no . .
O5 H18 3.5649 no . .
N1 H8A 3.3325 no . .
N1 H8B 2.7663 no . .
N1 H13 3.3821 no . .
N3 H1 3.2890 no . .
N3 H9 2.7843 no . .
N3 H13 2.8251 no . .
N3 H18 2.8861 no . .
N3 H19A 2.9771 no . .
N3 H31 3.4799 no . .
C1 H18 3.4029 no . .
C1 H29 3.2800 no . .
C2 H1 3.2880 no . .
C2 H29 3.2790 no . .
C3 H6B 3.2141 no . .
C3 H8A 2.5799 no . .
C3 H8B 3.3366 no . .
C3 H12 3.3634 no . .
C3 H18 3.0330 no . .
C3 H19B 3.2677 no . .
C3 H27A 3.0108 no . .
C4 H6A 3.3021 no . .
C4 H6B 2.9663 no . .
C4 H8A 3.3453 no . .
C4 H18 2.9644 no . .
C5 H13 3.3233 no . .
C5 H14 3.2614 no . .
C5 H18 2.8820 no . .
C5 H28 3.2304 no . .
C5 H31 2.8900 no . .
C6 H4 3.3868 no . .
C6 H8A 3.2609 no . .
C6 H8B 3.4314 no . .
C6 H14 3.5114 no . .
C6 H18 2.6522 no . .
C7 H12 3.3619 no . .
C7 H13 3.2906 no . .
C7 H20 3.2716 no . .
C8 H3 2.8573 no . .
C8 H6B 3.1277 no . .
C8 H12 2.6326 no . .
C8 H19B 3.4384 no . .
C9 H25 3.2793 no . .
C9 H31 3.0047 no . .
C10 H15 3.2648 no . .
C10 H22 3.2561 no . .
C11 H6A 3.3955 no . .
C11 H9 3.2986 no . .
C11 H12 2.7404 no . .
C11 H25 3.2470 no . .
C11 H31 3.0502 no . .
C12 H3 3.3963 no . .
C12 H8A 2.9723 no . .
C12 H8B 2.6111 no . .
C12 H14 3.3196 no . .
C13 H8B 3.5201 no . .
C13 H12 3.3837 no . .
C13 H19A 3.1868 no . .
C13 H20 3.2780 no . .
C14 H6A 3.4245 no . .
C14 H12 3.2626 no . .
C14 H18 3.0611 no . .
C14 H28 3.2682 no . .
C14 H30B 3.2317 no . .
C14 H31 3.2355 no . .
C15 H22 3.2553 no . .
C15 H32A 3.2239 no . .
C15 H32B 2.5786 no . .
C15 H32C 3.0227 no . .
C16 H1 2.9976 no . .
C16 H3 3.5363 no . .
C16 H12 2.7528 no . .
C16 H13 3.0243 no . .
C16 H19A 2.7091 no . .
C16 H19B 3.0690 no . .
C17 H8B 2.8635 no . .
C17 H19A 3.3486 no . .
C17 H24 3.2573 no . .
C17 H27B 3.5498 no . .
C17 H31 3.2665 no . .
C18 H6A 2.7418 no . .
C18 H6B 3.4074 no . .
C18 H14 2.8790 no . .
C19 H3 3.1841 no . .
C19 H8B 3.3993 no . .
C19 H13 3.0866 no . .
C19 H27A 2.6949 no . .
C19 H27B 3.3161 no . .
C20 H8B 2.8246 no . .
C20 H13 3.2779 no . .
C21 H1 3.3715 no . .
C21 H3 2.7067 no . .
C21 H8A 3.3622 no . .
C21 H8B 2.9010 no . .
C21 H12 2.7628 no . .
C21 H13 3.0649 no . .
C21 H18 2.9057 no . .
C21 H27A 3.1605 no . .
C22 H15 3.2584 no . .
C22 H32A 2.6668 no . .
C22 H32B 3.2990 no . .
C22 H32C 2.8720 no . .
C23 H3 3.3070 no . .
C23 H12 3.3718 no . .
C23 H18 2.7804 no . .
C24 H8B 3.4224 no . .
C24 H30A 2.9595 no . .
C24 H30B 3.2704 no . .
C24 H30C 2.6342 no . .
C24 H31 3.2536 no . .
C25 H9 3.2889 no . .
C25 H30B 3.1908 no . .
C25 H31 3.2767 no . .
C26 H4 3.3691 no . .
C26 H6A 3.4065 no . .
C26 H6B 2.8346 no . .
C26 H18 2.8421 no . .
C26 H19A 3.4372 no . .
C26 H19B 3.0223 no . .
C26 H27A 2.8149 no . .
C26 H27B 3.3963 no . .
C27 H3 3.1276 no . .
C27 H19A 3.3112 no . .
C27 H19B 2.7681 no . .
C28 H14 3.2732 no . .
C28 H31 3.1840 no . .
C29 H1 3.2807 no . .
C30 H24 2.6811 no . .
C30 H31 2.6608 no . .
C31 H12 3.2282 no . .
C31 H24 3.2546 no . .
C31 H30A 2.9566 no . .
C31 H30B 2.5984 no . .
C31 H30C 3.2650 no . .
C32 H15 2.6666 no . .
C32 H22 2.6668 no . .
H1 H3 3.5596 no . .
H1 H18 3.1940 no . .
H1 H19B 3.5865 no . .
H1 H22 2.3404 no . .
H3 H4 2.2397 no . .
H3 H8A 2.9270 no . .
H3 H19B 2.8395 no . .
H3 H27A 2.6348 no . .
H4 H18 3.5906 no . .
H6A H12 2.4016 no . .
H6A H14 2.8077 no . .
H6A H18 2.7682 no . .
H6B H8A 2.8380 no . .
H6B H8B 3.1288 no . .
H6B H12 2.3021 no . .
H6B H18 3.5993 no . .
H8A H12 3.1062 no . .
H8A H27A 2.3280 no . .
H8A H27B 2.3915 no . .
H8B H12 2.2736 no . .
H8B H20 2.9675 no . .
H8B H27A 2.8641 no . .
H8B H27B 2.3277 no . .
H9 H28 2.3599 no . .
H9 H29 3.5638 no . .
H9 H31 3.4906 no . .
H12 H14 3.1541 no . .
H12 H18 2.8680 no . .
H12 H31 3.5644 no . .
H13 H19A 2.5883 no . .
H13 H31 2.3347 no . .
H14 H18 3.2106 no . .
H14 H25 2.3407 no . .
H14 H30B 3.2883 no . .
H15 H29 2.3503 no . .
H15 H32A 3.4613 no . .
H15 H32B 2.3807 no . .
H15 H32C 3.1597 no . .
H19B H27A 2.6203 no . .
H20 H24 2.3225 no . .
H20 H27B 3.4228 no . .
H22 H32A 2.5279 no . .
H22 H32B 3.5715 no . .
H22 H32C 2.9093 no . .
H24 H30A 3.0377 no . .
H24 H30B 3.5444 no . .
H24 H30C 2.4784 no . .
H25 H28 2.3306 no . .
H25 H30B 3.1928 no . .
H30A H31 3.0326 no . .
H30B H31 2.4248 no . .
H30C H31 3.5214 no . .
S1 H3 3.4662 no . 4_555
S1 H27A 3.4648 no . 4_555
S2 H15 3.4086 no . 4_454
S2 H30C 3.4352 no . 2_655
S2 H32B 3.4479 no . 4_454
O1 H3 2.7371 no . 4_555
O1 H19B 2.4017 no . 4_555
O1 H27A 2.7097 no . 4_555
O1 H30A 3.1029 no . 3_656
O2 H24 2.6997 no . 2_655
O2 H27A 3.3840 no . 4_555
O3 H15 3.2079 no . 4_454
O3 H22 2.4730 no . 1_455
O3 H30C 2.7127 no . 2_655
O3 H32A 2.3756 no . 1_455
O4 H4 2.8602 no . 1_455
O4 H8A 2.4726 no . 3_655
O4 H8B 3.2812 no . 3_655
O4 H15 2.8304 no . 4_454
O4 H27B 3.4771 no . 3_655
O4 H32B 3.0399 no . 4_454
O4 H32C 3.2548 no . 4_454
O5 H3 3.1739 no . 3_755
O5 H8A 2.9322 no . 3_755
O5 H20 2.4916 no . 1_655
O5 H27A 3.2604 no . 3_755
O5 H28 3.2214 no . 3_756
N1 H30C 3.2064 no . 2_655
N1 H32B 3.0801 no . 4_454
C1 H6A 3.1407 no . 2_755
C1 H6B 3.2017 no . 2_755
C1 H25 3.0764 no . 3_756
C2 H6B 2.9404 no . 2_755
C2 H25 3.0902 no . 3_756
C2 H30B 3.4339 no . 3_756
C3 H29 3.2517 no . 4_554
C4 H4 3.4571 no . 3_755
C4 H6B 3.5946 no . 3_755
C4 H8A 3.5302 no . 3_755
C5 H14 3.5364 no . 3_756
C7 H9 3.0875 no . 3_656
C7 H28 3.4238 no . 3_656
C8 H20 3.3976 no . 3_655
C8 H27B 3.2009 no . 3_655
C8 H32C 3.5820 no . 2_745
C9 H14 3.3918 no . 3_756
C9 H30A 3.1037 no . 3_656
C10 H3 3.4084 no . 4_555
C10 H6B 3.4088 no . 2_755
C10 H25 3.0987 no . 3_756
C11 H25 3.4593 no . 3_756
C13 H28 3.3420 no . 3_656
C15 H4 3.2271 no . 4_555
C15 H6B 3.1887 no . 2_755
C15 H14 3.4417 no . 3_756
C15 H25 3.0900 no . 3_756
C15 H30B 3.3022 no . 3_756
C17 H28 3.0984 no . 3_656
C18 H25 3.4535 no . 3_756
C19 H24 3.5670 no . 2_655
C19 H30C 3.2948 no . 2_655
C20 H27A 3.5083 no . 3_655
C20 H27B 3.2310 no . 3_655
C20 H28 2.9832 no . 3_656
C20 H32C 3.5577 no . 2_745
C22 H6A 3.2259 no . 2_755
C22 H6B 2.9548 no . 2_755
C22 H25 3.0567 no . 3_756
C23 H3 3.5993 no . 3_755
C23 H4 3.3615 no . 3_755
C23 H8A 3.5754 no . 3_755
C23 H20 3.5840 no . 1_655
C23 H28 3.4828 no . 3_756
C24 H9 3.2068 no . 3_656
C24 H28 3.1474 no . 3_656
C24 H32C 3.2105 no . 2_745
C25 H18 2.9534 no . 3_756
C27 H20 2.9729 no . 3_655
C27 H27B 3.3363 no . 3_655
C27 H32B 3.3779 no . 4_454
C27 H32C 3.5567 no . 4_454
C28 H14 3.5044 no . 3_756
C28 H18 3.0770 no . 3_756
C29 H3 2.9272 no . 4_555
C29 H4 3.2888 no . 4_555
C29 H6B 3.4323 no . 2_755
C29 H14 3.1483 no . 3_756
C29 H25 3.0906 no . 3_756
C30 H9 3.1991 no . 3_656
C30 H15 3.4563 no . 3_756
C30 H19B 3.5779 no . 2_645
C30 H32B 2.8802 no . 3_756
C31 H28 3.4966 no . 3_656
C31 H31 2.9904 no . 3_656
C32 H24 3.4791 no . 2_755
C32 H27B 3.5008 no . 4_655
C32 H30A 3.4207 no . 3_756
C32 H30B 3.3078 no . 3_756
H1 H6A 3.2369 no . 2_755
H1 H29 3.1785 no . 4_554
H3 S1 3.4662 no . 4_554
H3 O1 2.7371 no . 4_554
H3 O5 3.1739 no . 3_755
H3 C10 3.4084 no . 4_554
H3 C23 3.5993 no . 3_755
H3 C29 2.9272 no . 4_554
H3 H29 2.4982 no . 4_554
H4 O4 2.8602 no . 1_655
H4 C4 3.4571 no . 3_755
H4 C15 3.2271 no . 4_554
H4 C23 3.3615 no . 3_755
H4 C29 3.2888 no . 4_554
H4 H6B 2.9598 no . 3_755
H4 H8A 2.9340 no . 3_755
H4 H15 3.0846 no . 4_554
H4 H29 3.2120 no . 4_554
H6A C1 3.1407 no . 2_745
H6A C22 3.2259 no . 2_745
H6A H1 3.2369 no . 2_745
H6A H22 3.3765 no . 2_745
H6A H28 3.4782 no . 3_756
H6B C1 3.2017 no . 2_745
H6B C2 2.9404 no . 2_745
H6B C4 3.5946 no . 3_755
H6B C10 3.4088 no . 2_745
H6B C15 3.1887 no . 2_745
H6B C22 2.9548 no . 2_745
H6B C29 3.4323 no . 2_745
H6B H4 2.9598 no . 3_755
H6B H22 3.3667 no . 2_745
H6B H32C 3.1940 no . 2_745
H8A O4 2.4726 no . 3_655
H8A O5 2.9322 no . 3_755
H8A C4 3.5302 no . 3_755
H8A C23 3.5754 no . 3_755
H8A H4 2.9340 no . 3_755
H8A H20 2.8453 no . 3_655
H8A H27B 3.1206 no . 3_655
H8A H32C 3.4590 no . 2_745
H8B O4 3.2812 no . 3_655
H8B H27B 2.7089 no . 3_655
H8B H32C 2.8224 no . 2_745
H9 C7 3.0875 no . 3_656
H9 C24 3.2068 no . 3_656
H9 C30 3.1991 no . 3_656
H9 H19B 3.2113 no . 4_555
H9 H24 3.2517 no . 3_656
H9 H30A 2.5287 no . 3_656
H12 H32C 3.2617 no . 2_745
H13 H30A 3.1132 no . 3_656
H13 H30B 3.4837 no . 3_656
H13 H32A 3.0119 no . 1_455
H14 C5 3.5364 no . 3_756
H14 C9 3.3918 no . 3_756
H14 C15 3.4417 no . 3_756
H14 C28 3.5044 no . 3_756
H14 C29 3.1483 no . 3_756
H14 H15 3.5213 no . 3_756
H14 H29 3.0146 no . 3_756
H15 S2 3.4086 no . 4_655
H15 O3 3.2079 no . 4_655
H15 O4 2.8304 no . 4_655
H15 C30 3.4563 no . 3_756
H15 H4 3.0846 no . 4_555
H15 H14 3.5213 no . 3_756
H15 H22 3.2033 no . 4_555
H15 H30B 2.9895 no . 3_756
H15 H30C 3.0466 no . 3_756
H18 C25 2.9534 no . 3_756
H18 C28 3.0770 no . 3_756
H18 H25 2.6966 no . 3_756
H18 H28 2.8904 no . 3_756
H19A H24 2.9132 no . 2_655
H19A H30C 3.0023 no . 2_655
H19A H32A 3.0661 no . 1_455
H19B O1 2.4017 no . 4_554
H19B C30 3.5779 no . 2_655
H19B H9 3.2113 no . 4_554
H19B H24 3.3041 no . 2_655
H19B H30A 3.1746 no . 2_655
H19B H30C 3.1407 no . 2_655
H20 O5 2.4916 no . 1_455
H20 C8 3.3976 no . 3_655
H20 C23 3.5840 no . 1_455
H20 C27 2.9729 no . 3_655
H20 H8A 2.8453 no . 3_655
H20 H27A 2.6738 no . 3_655
H20 H27B 2.5621 no . 3_655
H20 H28 3.3568 no . 3_656
H20 H32C 3.5616 no . 2_745
H22 O3 2.4730 no . 1_655
H22 H6A 3.3765 no . 2_755
H22 H6B 3.3667 no . 2_755
H22 H15 3.2033 no . 4_554
H22 H25 3.5663 no . 3_756
H22 H30C 3.4960 no . 2_755
H24 O2 2.6997 no . 2_645
H24 C19 3.5670 no . 2_645
H24 C32 3.4791 no . 2_745
H24 H9 3.2517 no . 3_656
H24 H19A 2.9132 no . 2_645
H24 H19B 3.3041 no . 2_645
H24 H28 3.5974 no . 3_656
H24 H32A 3.1380 no . 2_745
H24 H32C 2.9504 no . 2_745
H25 C1 3.0764 no . 3_756
H25 C2 3.0902 no . 3_756
H25 C10 3.0987 no . 3_756
H25 C11 3.4593 no . 3_756
H25 C15 3.0900 no . 3_756
H25 C18 3.4535 no . 3_756
H25 C22 3.0567 no . 3_756
H25 C29 3.0906 no . 3_756
H25 H18 2.6966 no . 3_756
H25 H22 3.5663 no . 3_756
H27A S1 3.4648 no . 4_554
H27A O1 2.7097 no . 4_554
H27A O2 3.3840 no . 4_554
H27A O5 3.2604 no . 3_755
H27A C20 3.5083 no . 3_655
H27A H20 2.6738 no . 3_655
H27A H32B 3.2708 no . 4_454
H27A H32C 3.4649 no . 4_454
H27B O4 3.4771 no . 3_655
H27B C8 3.2009 no . 3_655
H27B C20 3.2310 no . 3_655
H27B C27 3.3363 no . 3_655
H27B C32 3.5008 no . 4_454
H27B H8A 3.1206 no . 3_655
H27B H8B 2.7089 no . 3_655
H27B H20 2.5621 no . 3_655
H27B H27B 2.6305 no . 3_655
H27B H32B 3.1466 no . 4_454
H27B H32C 2.9468 no . 4_454
H28 O5 3.2214 no . 3_756
H28 C7 3.4238 no . 3_656
H28 C13 3.3420 no . 3_656
H28 C17 3.0984 no . 3_656
H28 C20 2.9832 no . 3_656
H28 C23 3.4828 no . 3_756
H28 C24 3.1474 no . 3_656
H28 C31 3.4966 no . 3_656
H28 H6A 3.4782 no . 3_756
H28 H18 2.8904 no . 3_756
H28 H20 3.3568 no . 3_656
H28 H24 3.5974 no . 3_656
H29 C3 3.2517 no . 4_555
H29 H1 3.1785 no . 4_555
H29 H3 2.4982 no . 4_555
H29 H4 3.2120 no . 4_555
H29 H14 3.0146 no . 3_756
H30A O1 3.1029 no . 3_656
H30A C9 3.1037 no . 3_656
H30A C32 3.4207 no . 3_756
H30A H9 2.5287 no . 3_656
H30A H13 3.1132 no . 3_656
H30A H19B 3.1746 no . 2_645
H30A H31 3.4235 no . 3_656
H30A H32A 3.3383 no . 3_756
H30A H32B 2.6814 no . 3_756
H30B C2 3.4339 no . 3_756
H30B C15 3.3022 no . 3_756
H30B C32 3.3078 no . 3_756
H30B H13 3.4837 no . 3_656
H30B H15 2.9895 no . 3_756
H30B H32A 3.3792 no . 3_756
H30B H32B 2.7218 no . 3_756
H30C S2 3.4352 no . 2_645
H30C O3 2.7127 no . 2_645
H30C N1 3.2064 no . 2_645
H30C C19 3.2948 no . 2_645
H30C H15 3.0466 no . 3_756
H30C H19A 3.0023 no . 2_645
H30C H19B 3.1407 no . 2_645
H30C H22 3.4960 no . 2_745
H30C H32A 3.5499 no . 2_745
H30C H32B 2.7438 no . 3_756
H31 C31 2.9904 no . 3_656
H31 H30A 3.4235 no . 3_656
H31 H31 2.5606 no . 3_656
H32A O3 2.3756 no . 1_655
H32A H13 3.0119 no . 1_655
H32A H19A 3.0661 no . 1_655
H32A H24 3.1380 no . 2_755
H32A H30A 3.3383 no . 3_756
H32A H30B 3.3792 no . 3_756
H32A H30C 3.5499 no . 2_755
H32B S2 3.4479 no . 4_655
H32B O4 3.0399 no . 4_655
H32B N1 3.0801 no . 4_655
H32B C27 3.3779 no . 4_655
H32B C30 2.8802 no . 3_756
H32B H27A 3.2708 no . 4_655
H32B H27B 3.1466 no . 4_655
H32B H30A 2.6814 no . 3_756
H32B H30B 2.7218 no . 3_756
H32B H30C 2.7438 no . 3_756
H32C O4 3.2548 no . 4_655
H32C C8 3.5820 no . 2_755
H32C C20 3.5577 no . 2_755
H32C C24 3.2105 no . 2_755
H32C C27 3.5567 no . 4_655
H32C H6B 3.1940 no . 2_755
H32C H8A 3.4590 no . 2_755
H32C H8B 2.8224 no . 2_755
H32C H12 3.2617 no . 2_755
H32C H20 3.5616 no . 2_755
H32C H24 2.9504 no . 2_755
H32C H27A 3.4649 no . 4_655
H32C H27B 2.9468 no . 4_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1007338'
