 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2002-08-12 at 10:57:15
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf028 dreduc sortav struct
 
 
data_ljf028
 
_audit_creation_date            2002-08-12T10:57:15-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C20 H29 N O4 S2'
_chemical_formula_sum                   'C20 H29 N O4 S2'
_chemical_formula_weight                411.56
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/n'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                          20.4174(2)
_cell_length_b                          9.80010(10)
_cell_length_c                          23.2325(2)
_cell_angle_alpha                       90
_cell_angle_beta                        103.32
_cell_angle_gamma                       90
_cell_volume                            4523.58(7)
_cell_formula_units_Z                   8
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           53482
_cell_measurement_theta_min             3.395
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description
                                   'irregular shape cleaved from larger crystal'
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.55
_exptl_crystal_size_mid                 0.4
_exptl_crystal_size_min                 0.25
_exptl_crystal_density_diffrn           1.209
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1760
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.259
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.822
_exptl_absorpt_correction_T_max         1.023
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.216918E-1
_diffrn_orient_matrix_ub_12             -0.41657E-2
_diffrn_orient_matrix_ub_13             0.452265E-1
_diffrn_orient_matrix_ub_21             0.50194E-1
_diffrn_orient_matrix_ub_22             0.829858E-1
_diffrn_orient_matrix_ub_23             0.317179E-1
_diffrn_orient_matrix_ub_31             -0.369545E-1
_diffrn_orient_matrix_ub_32             0.239481E-1
_diffrn_orient_matrix_ub_33             -0.41762E-2
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0758
_diffrn_reflns_av_unetI/netI            0.0448
_diffrn_reflns_number                   13249
_diffrn_reflns_limit_h_min              -28
_diffrn_reflns_limit_h_max              28
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min              -32
_diffrn_reflns_limit_l_max              32
_diffrn_reflns_theta_min                3.6
_diffrn_reflns_theta_max                30.4
_diffrn_reflns_theta_full               30.4
_diffrn_measured_fraction_theta_full
                                        0.97
_diffrn_measured_fraction_theta_max
                                        0.97
_reflns_number_total                    13249
_reflns_number_gt                       10215
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0508P)²+0.6796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                13249
_refine_ls_number_parameters            499
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0594
_refine_ls_R_factor_gt                  0.0406
_refine_ls_wR_factor_ref                0.1081
_refine_ls_wR_factor_gt                 0.1012
_refine_ls_goodness_of_fit_ref          1.044
_refine_ls_restrained_S_all             1.044
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.325
_refine_diff_density_min                -0.236
_refine_diff_density_rms                0.044
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
S3 S 0.620996(16) 0.23607(3) 1.011254(14) 0.03293(8) Uani 1 1 d . . .
S1 S 0.67807(2) 0.51122(4) 0.987012(16) 0.04382(10) Uani 1 1 d . . .
O1 O 0.63065(5) -0.00646(9) 0.84104(6) 0.0486(3) Uani 1 1 d . . .
O2 O 0.53102(4) 0.06182(8) 0.85783(4) 0.03083(18) Uani 1 1 d . . .
O4 O 0.68733(6) 0.19589(10) 0.79198(6) 0.0539(3) Uani 1 1 d . . .
O3 O 0.66044(4) 0.40196(8) 0.82366(4) 0.02990(18) Uani 1 1 d . . .
N1 N 0.60140(5) 0.22146(9) 0.84027(4) 0.02480(19) Uani 1 1 d . . .
C2 C 0.63926(6) 0.35281(12) 0.95597(5) 0.0283(2) Uani 1 1 d . . .
H2 H 0.67 0.3063 0.9344 0.034 Uiso 1 1 calc R . .
C1" C 0.59110(6) 0.08001(12) 0.84606(6) 0.0292(2) Uani 1 1 d . . .
C6" C 0.65450(6) 0.26754(12) 0.81606(6) 0.0289(2) Uani 1 1 d . . .
C4 C 0.70474(7) 0.21509(14) 1.05828(6) 0.0375(3) Uani 1 1 d . . .
H4A H 0.7019 0.1535 1.0914 0.045 Uiso 1 1 calc R . .
H4B H 0.7338 0.1705 1.0351 0.045 Uiso 1 1 calc R . .
C5 C 0.73758(7) 0.34772(16) 1.08353(6) 0.0412(3) Uani 1 1 d . . .
H5A H 0.7801 0.3269 1.1125 0.049 Uiso 1 1 calc R . .
H5B H 0.7074 0.3954 1.1048 0.049 Uiso 1 1 calc R . .
C6 C 0.75254(8) 0.44182(17) 1.03610(6) 0.0467(4) Uani 1 1 d . . .
H6A H 0.7787 0.3906 1.0123 0.056 Uiso 1 1 calc R . .
H6B H 0.7809 0.5182 1.0555 0.056 Uiso 1 1 calc R . .
C2' C 0.55580(6) 0.31803(11) 0.85785(5) 0.0240(2) Uani 1 1 d . . .
C1' C 0.57319(6) 0.38143(12) 0.91299(5) 0.0261(2) Uani 1 1 d . . .
C6' C 0.52627(7) 0.46917(13) 0.92877(6) 0.0334(3) Uani 1 1 d . . .
H6' H 0.5373 0.5141 0.966 0.04 Uiso 1 1 calc R . .
C5' C 0.46405(7) 0.49174(13) 0.89123(6) 0.0369(3) Uani 1 1 d . . .
H5' H 0.4325 0.5507 0.903 0.044 Uiso 1 1 calc R . .
C4' C 0.44778(6) 0.42838(13) 0.83656(6) 0.0347(3) Uani 1 1 d . . .
H4' H 0.4052 0.4441 0.8106 0.042 Uiso 1 1 calc R . .
C3' C 0.49378(6) 0.34196(12) 0.81970(5) 0.0292(2) Uani 1 1 d . . .
H3' H 0.4828 0.2991 0.782 0.035 Uiso 1 1 calc R . .
C2" C 0.50842(7) -0.07606(13) 0.87102(6) 0.0346(3) Uani 1 1 d . . .
C3" C 0.55254(10) -0.12699(17) 0.92853(7) 0.0581(5) Uani 1 1 d . . .
H3"1 H 0.5976 -0.1473 0.9228 0.087 Uiso 1 1 calc R . .
H3"2 H 0.5329 -0.21 0.941 0.087 Uiso 1 1 calc R . .
H3"3 H 0.5557 -0.0567 0.959 0.087 Uiso 1 1 calc R . .
C4" C 0.43731(8) -0.04600(16) 0.87755(8) 0.0490(4) Uani 1 1 d . . .
H4"1 H 0.4393 0.0165 0.9108 0.074 Uiso 1 1 calc R . .
H4"2 H 0.4155 -0.1313 0.8849 0.074 Uiso 1 1 calc R . .
H4"3 H 0.4114 -0.0039 0.8411 0.074 Uiso 1 1 calc R . .
C5" C 0.50675(8) -0.17141(14) 0.81933(7) 0.0427(3) Uani 1 1 d . . .
H5"1 H 0.4815 -0.1285 0.7828 0.064 Uiso 1 1 calc R . .
H5"2 H 0.4848 -0.2571 0.8258 0.064 Uiso 1 1 calc R . .
H5"3 H 0.5528 -0.1902 0.8159 0.064 Uiso 1 1 calc R . .
C7" C 0.71186(6) 0.47902(13) 0.80094(6) 0.0334(3) Uani 1 1 d . . .
C8" C 0.69819(8) 0.46535(15) 0.73439(6) 0.0421(3) Uani 1 1 d . . .
H8"1 H 0.7075 0.3715 0.724 0.063 Uiso 1 1 calc R . .
H8"2 H 0.7273 0.5283 0.719 0.063 Uiso 1 1 calc R . .
H8"3 H 0.6509 0.4874 0.717 0.063 Uiso 1 1 calc R . .
C9" C 0.78142(8) 0.4302(2) 0.83145(9) 0.0673(5) Uani 1 1 d . . .
H9"1 H 0.7879 0.4413 0.8743 0.101 Uiso 1 1 calc R . .
H9"2 H 0.8153 0.4839 0.8176 0.101 Uiso 1 1 calc R . .
H9"3 H 0.7862 0.3336 0.8222 0.101 Uiso 1 1 calc R . .
C10" C 0.69889(10) 0.62412(15) 0.81853(7) 0.0514(4) Uani 1 1 d . . .
H10A H 0.6528 0.6506 0.7992 0.077 Uiso 1 1 calc R . .
H10B H 0.7307 0.6862 0.8061 0.077 Uiso 1 1 calc R . .
H10C H 0.7048 0.6292 0.8616 0.077 Uiso 1 1 calc R . .
S3A S 0.093772(16) 0.97534(3) 1.011389(14) 0.03251(8) Uani 1 1 d . . .
S1A S 0.173421(18) 1.21882(4) 0.982573(15) 0.04076(9) Uani 1 1 d . . .
O1A O 0.11570(5) 0.74511(9) 0.82101(5) 0.0413(2) Uani 1 1 d . . .
O2A O 0.02502(4) 0.81532(8) 0.85374(4) 0.03136(19) Uani 1 1 d . . .
O4A O 0.19124(6) 0.95123(11) 0.79903(6) 0.0603(3) Uani 1 1 d . . .
O3A O 0.14898(4) 1.15764(9) 0.81399(4) 0.03201(19) Uani 1 1 d . . .
N1A N 0.09351(5) 0.97365(10) 0.83214(4) 0.02573(19) Uani 1 1 d . . .
C1"A C 0.08128(6) 0.83259(12) 0.83467(5) 0.0279(2) Uani 1 1 d . . .
C2A C 0.12320(6) 1.06929(12) 0.95465(5) 0.0284(2) Uani 1 1 d . . .
H2A H 0.1505 1.0069 0.9354 0.034 Uiso 1 1 calc R . .
C6"A C 0.15006(6) 1.02193(13) 0.81325(6) 0.0313(2) Uani 1 1 d . . .
C4A C 0.17349(7) 0.93796(15) 1.06206(6) 0.0410(3) Uani 1 1 d . . .
H4A1 H 0.1646 0.8873 1.0963 0.049 Uiso 1 1 calc R . .
H4A2 H 0.1999 0.8775 1.0419 0.049 Uiso 1 1 calc R . .
C5A C 0.21572(7) 1.06294(17) 1.08481(6) 0.0432(3) Uani 1 1 d . . .
H5A1 H 0.1886 1.1264 1.103 0.052 Uiso 1 1 calc R . .
H5A2 H 0.2551 1.0344 1.1159 0.052 Uiso 1 1 calc R . .
C6A C 0.24020(7) 1.13740(17) 1.03635(6) 0.0431(3) Uani 1 1 d . . .
H6A1 H 0.2635 1.0715 1.0157 0.052 Uiso 1 1 calc R . .
H6A2 H 0.2734 1.2075 1.0547 0.052 Uiso 1 1 calc R . .
C2'A C 0.04868(6) 1.07013(11) 0.85065(5) 0.0243(2) Uani 1 1 d . . .
C1'A C 0.06223(6) 1.11601(11) 0.90898(5) 0.0252(2) Uani 1 1 d . . .
C6'A C 0.01728(6) 1.20834(12) 0.92501(6) 0.0305(2) Uani 1 1 d . . .
H6'A H 0.0254 1.2404 0.9646 0.037 Uiso 1 1 calc R . .
C5'A C -0.03883(7) 1.25370(12) 0.88410(6) 0.0329(3) Uani 1 1 d . . .
H5'A H -0.069 1.316 0.8958 0.039 Uiso 1 1 calc R . .
C4'A C -0.05109(7) 1.20839(12) 0.82606(6) 0.0338(3) Uani 1 1 d . . .
H4'A H -0.0892 1.2407 0.7978 0.041 Uiso 1 1 calc R . .
C3'A C -0.00750(6) 1.11562(12) 0.80941(5) 0.0299(2) Uani 1 1 d . . .
H3'A H -0.0161 1.0833 0.7698 0.036 Uiso 1 1 calc R . .
C2"A C 0.00348(7) 0.67623(12) 0.86690(6) 0.0326(3) Uani 1 1 d . . .
C3"A C 0.05724(8) 0.61215(15) 0.91537(7) 0.0493(4) Uani 1 1 d . . .
H3"4 H 0.0973 0.593 0.9002 0.074 Uiso 1 1 calc R . .
H3"5 H 0.0401 0.5268 0.9283 0.074 Uiso 1 1 calc R . .
H3"6 H 0.0691 0.6752 0.9489 0.074 Uiso 1 1 calc R . .
C4"A C -0.05970(8) 0.70695(15) 0.88838(7) 0.0471(4) Uani 1 1 d . . .
H4"4 H -0.0488 0.77 0.922 0.071 Uiso 1 1 calc R . .
H4"5 H -0.0777 0.622 0.9008 0.071 Uiso 1 1 calc R . .
H4"6 H -0.0934 0.7487 0.8563 0.071 Uiso 1 1 calc R . .
C5"A C -0.01337(8) 0.59149(14) 0.81081(6) 0.0428(3) Uani 1 1 d . . .
H5"4 H -0.0464 0.6402 0.7805 0.064 Uiso 1 1 calc R . .
H5"5 H -0.0323 0.5037 0.8191 0.064 Uiso 1 1 calc R . .
H5"6 H 0.0276 0.5757 0.7966 0.064 Uiso 1 1 calc R . .
C7"A C 0.20294(7) 1.23822(15) 0.79647(6) 0.0393(3) Uani 1 1 d . . .
C8"A C 0.20188(9) 1.21056(17) 0.73203(7) 0.0521(4) Uani 1 1 d . . .
H8"4 H 0.2155 1.116 0.7276 0.078 Uiso 1 1 calc R . .
H8"5 H 0.2332 1.2726 0.7189 0.078 Uiso 1 1 calc R . .
H8"6 H 0.1563 1.2253 0.7079 0.078 Uiso 1 1 calc R . .
C9"A C 0.26961(9) 1.2074(2) 0.83838(10) 0.0748(6) Uani 1 1 d . . .
H9"4 H 0.265 1.2162 0.8793 0.112 Uiso 1 1 calc R . .
H9"5 H 0.3037 1.2719 0.8315 0.112 Uiso 1 1 calc R . .
H9"6 H 0.2835 1.1142 0.8316 0.112 Uiso 1 1 calc R . .
C10A C 0.18026(9) 1.38325(15) 0.80452(8) 0.0540(4) Uani 1 1 d . . .
H10D H 0.1362 1.3992 0.7779 0.081 Uiso 1 1 calc R . .
H10E H 0.2131 1.4477 0.7953 0.081 Uiso 1 1 calc R . .
H10F H 0.1769 1.3963 0.8456 0.081 Uiso 1 1 calc R . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
S3 C4 1.8162(14) . ?
S3 C2 1.8217(12) . ?
S1 C6 1.8099(16) . ?
S1 C2 1.8151(12) . ?
O1 C1" 1.1947(15) . ?
O2 C1" 1.3288(14) . ?
O2 C2" 1.4825(14) . ?
O4 C6" 1.1951(15) . ?
O3 C6" 1.3309(14) . ?
O3 C7" 1.4856(13) . ?
N1 C6" 1.4058(14) . ?
N1 C1" 1.4131(14) . ?
N1 C2' 1.4508(14) . ?
C2 C1' 1.5083(17) . ?
C2 H2 1 . ?
C4 C5 1.517(2) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.521(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C2' C3' 1.3882(16) . ?
C2' C1' 1.3941(16) . ?
C1' C6' 1.3976(16) . ?
C6' C5' 1.3832(19) . ?
C6' H6' 0.95 . ?
C5' C4' 1.384(2) . ?
C5' H5' 0.95 . ?
C4' C3' 1.3865(17) . ?
C4' H4' 0.95 . ?
C3' H3' 0.95 . ?
C2" C3" 1.514(2) . ?
C2" C5" 1.5157(19) . ?
C2" C4" 1.523(2) . ?
C3" H3"1 0.98 . ?
C3" H3"2 0.98 . ?
C3" H3"3 0.98 . ?
C4" H4"1 0.98 . ?
C4" H4"2 0.98 . ?
C4" H4"3 0.98 . ?
C5" H5"1 0.98 . ?
C5" H5"2 0.98 . ?
C5" H5"3 0.98 . ?
C7" C9" 1.512(2) . ?
C7" C8" 1.5126(19) . ?
C7" C10" 1.520(2) . ?
C8" H8"1 0.98 . ?
C8" H8"2 0.98 . ?
C8" H8"3 0.98 . ?
C9" H9"1 0.98 . ?
C9" H9"2 0.98 . ?
C9" H9"3 0.98 . ?
C10" H10A 0.98 . ?
C10" H10B 0.98 . ?
C10" H10C 0.98 . ?
S3A C4A 1.8128(14) . ?
S3A C2A 1.8198(12) . ?
S1A C6A 1.8089(15) . ?
S1A C2A 1.8202(12) . ?
O1A C1"A 1.1969(14) . ?
O2A C1"A 1.3337(15) . ?
O2A C2"A 1.4856(14) . ?
O4A C6"A 1.1935(15) . ?
O3A C6"A 1.3304(15) . ?
O3A C7"A 1.4865(14) . ?
N1A C6"A 1.4081(15) . ?
N1A C1"A 1.4084(14) . ?
N1A C2'A 1.4486(14) . ?
C2A C1'A 1.5088(16) . ?
C2A H2A 1 . ?
C4A C5A 1.521(2) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C5A C6A 1.520(2) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C2'A C3'A 1.3877(16) . ?
C2'A C1'A 1.3939(16) . ?
C1'A C6'A 1.3989(16) . ?
C6'A C5'A 1.3827(19) . ?
C6'A H6'A 0.95 . ?
C5'A C4'A 1.3864(19) . ?
C5'A H5'A 0.95 . ?
C4'A C3'A 1.3883(17) . ?
C4'A H4'A 0.95 . ?
C3'A H3'A 0.95 . ?
C2"A C3"A 1.5160(19) . ?
C2"A C5"A 1.5164(18) . ?
C2"A C4"A 1.517(2) . ?
C3"A H3"4 0.98 . ?
C3"A H3"5 0.98 . ?
C3"A H3"6 0.98 . ?
C4"A H4"4 0.98 . ?
C4"A H4"5 0.98 . ?
C4"A H4"6 0.98 . ?
C5"A H5"4 0.98 . ?
C5"A H5"5 0.98 . ?
C5"A H5"6 0.98 . ?
C7"A C9"A 1.510(2) . ?
C7"A C8"A 1.517(2) . ?
C7"A C10A 1.520(2) . ?
C8"A H8"4 0.98 . ?
C8"A H8"5 0.98 . ?
C8"A H8"6 0.98 . ?
C9"A H9"4 0.98 . ?
C9"A H9"5 0.98 . ?
C9"A H9"6 0.98 . ?
C10A H10D 0.98 . ?
C10A H10E 0.98 . ?
C10A H10F 0.98 . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C4 S3 C2 100.25(6) . . ?
C6 S1 C2 98.94(7) . . ?
C1" O2 C2" 120.72(9) . . ?
C6" O3 C7" 120.41(9) . . ?
C6" N1 C1" 119.92(9) . . ?
C6" N1 C2' 120.47(9) . . ?
C1" N1 C2' 119.59(9) . . ?
C1' C2 S1 110.25(8) . . ?
C1' C2 S3 106.64(8) . . ?
S1 C2 S3 113.49(6) . . ?
C1' C2 H2 108.8 . . ?
S1 C2 H2 108.8 . . ?
S3 C2 H2 108.8 . . ?
O1 C1" O2 126.99(11) . . ?
O1 C1" N1 124.59(11) . . ?
O2 C1" N1 108.42(10) . . ?
O4 C6" O3 126.87(11) . . ?
O4 C6" N1 124.46(11) . . ?
O3 C6" N1 108.66(9) . . ?
C5 C4 S3 113.99(10) . . ?
C5 C4 H4A 108.8 . . ?
S3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
S3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 112.58(11) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 S1 113.86(10) . . ?
C5 C6 H6A 108.8 . . ?
S1 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
S1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C3' C2' C1' 120.87(10) . . ?
C3' C2' N1 118.73(10) . . ?
C1' C2' N1 120.36(10) . . ?
C2' C1' C6' 118.07(11) . . ?
C2' C1' C2 121.66(10) . . ?
C6' C1' C2 120.22(11) . . ?
C5' C6' C1' 121.22(12) . . ?
C5' C6' H6' 119.4 . . ?
C1' C6' H6' 119.4 . . ?
C6' C5' C4' 119.91(12) . . ?
C6' C5' H5' 120 . . ?
C4' C5' H5' 120 . . ?
C5' C4' C3' 119.89(12) . . ?
C5' C4' H4' 120.1 . . ?
C3' C4' H4' 120.1 . . ?
C4' C3' C2' 120.03(12) . . ?
C4' C3' H3' 120 . . ?
C2' C3' H3' 120 . . ?
O2 C2" C3" 109.43(11) . . ?
O2 C2" C5" 110.45(10) . . ?
C3" C2" C5" 113.34(13) . . ?
O2 C2" C4" 101.16(10) . . ?
C3" C2" C4" 111.29(13) . . ?
C5" C2" C4" 110.51(12) . . ?
C2" C3" H3"1 109.5 . . ?
C2" C3" H3"2 109.5 . . ?
H3"1 C3" H3"2 109.5 . . ?
C2" C3" H3"3 109.5 . . ?
H3"1 C3" H3"3 109.5 . . ?
H3"2 C3" H3"3 109.5 . . ?
C2" C4" H4"1 109.5 . . ?
C2" C4" H4"2 109.5 . . ?
H4"1 C4" H4"2 109.5 . . ?
C2" C4" H4"3 109.5 . . ?
H4"1 C4" H4"3 109.5 . . ?
H4"2 C4" H4"3 109.5 . . ?
C2" C5" H5"1 109.5 . . ?
C2" C5" H5"2 109.5 . . ?
H5"1 C5" H5"2 109.5 . . ?
C2" C5" H5"3 109.5 . . ?
H5"1 C5" H5"3 109.5 . . ?
H5"2 C5" H5"3 109.5 . . ?
O3 C7" C9" 109.70(11) . . ?
O3 C7" C8" 109.82(10) . . ?
C9" C7" C8" 112.55(13) . . ?
O3 C7" C10" 101.47(10) . . ?
C9" C7" C10" 111.93(14) . . ?
C8" C7" C10" 110.81(12) . . ?
C7" C8" H8"1 109.5 . . ?
C7" C8" H8"2 109.5 . . ?
H8"1 C8" H8"2 109.5 . . ?
C7" C8" H8"3 109.5 . . ?
H8"1 C8" H8"3 109.5 . . ?
H8"2 C8" H8"3 109.5 . . ?
C7" C9" H9"1 109.5 . . ?
C7" C9" H9"2 109.5 . . ?
H9"1 C9" H9"2 109.5 . . ?
C7" C9" H9"3 109.5 . . ?
H9"1 C9" H9"3 109.5 . . ?
H9"2 C9" H9"3 109.5 . . ?
C7" C10" H10A 109.5 . . ?
C7" C10" H10B 109.5 . . ?
H10A C10" H10B 109.5 . . ?
C7" C10" H10C 109.5 . . ?
H10A C10" H10C 109.5 . . ?
H10B C10" H10C 109.5 . . ?
C4A S3A C2A 100.12(6) . . ?
C6A S1A C2A 99.45(6) . . ?
C1"A O2A C2"A 120.22(9) . . ?
C6"A O3A C7"A 120.80(10) . . ?
C6"A N1A C1"A 120.59(10) . . ?
C6"A N1A C2'A 119.52(9) . . ?
C1"A N1A C2'A 119.86(9) . . ?
O1A C1"A O2A 126.90(11) . . ?
O1A C1"A N1A 124.84(11) . . ?
O2A C1"A N1A 108.25(10) . . ?
C1'A C2A S3A 107.83(8) . . ?
C1'A C2A S1A 108.19(8) . . ?
S3A C2A S1A 113.70(6) . . ?
C1'A C2A H2A 109 . . ?
S3A C2A H2A 109 . . ?
S1A C2A H2A 109 . . ?
O4A C6"A O3A 126.78(12) . . ?
O4A C6"A N1A 124.88(12) . . ?
O3A C6"A N1A 108.35(10) . . ?
C5A C4A S3A 114.54(10) . . ?
C5A C4A H4A1 108.6 . . ?
S3A C4A H4A1 108.6 . . ?
C5A C4A H4A2 108.6 . . ?
S3A C4A H4A2 108.6 . . ?
H4A1 C4A H4A2 107.6 . . ?
C6A C5A C4A 112.71(11) . . ?
C6A C5A H5A1 109 . . ?
C4A C5A H5A1 109 . . ?
C6A C5A H5A2 109 . . ?
C4A C5A H5A2 109 . . ?
H5A1 C5A H5A2 107.8 . . ?
C5A C6A S1A 113.53(10) . . ?
C5A C6A H6A1 108.9 . . ?
S1A C6A H6A1 108.9 . . ?
C5A C6A H6A2 108.9 . . ?
S1A C6A H6A2 108.9 . . ?
H6A1 C6A H6A2 107.7 . . ?
C3'A C2'A C1'A 120.99(11) . . ?
C3'A C2'A N1A 118.89(10) . . ?
C1'A C2'A N1A 120.12(10) . . ?
C2'A C1'A C6'A 118.17(11) . . ?
C2'A C1'A C2A 122.18(10) . . ?
C6'A C1'A C2A 119.65(10) . . ?
C5'A C6'A C1'A 121.02(11) . . ?
C5'A C6'A H6'A 119.5 . . ?
C1'A C6'A H6'A 119.5 . . ?
C6'A C5'A C4'A 120.07(11) . . ?
C6'A C5'A H5'A 120 . . ?
C4'A C5'A H5'A 120 . . ?
C5'A C4'A C3'A 119.81(12) . . ?
C5'A C4'A H4'A 120.1 . . ?
C3'A C4'A H4'A 120.1 . . ?
C2'A C3'A C4'A 119.93(11) . . ?
C2'A C3'A H3'A 120 . . ?
C4'A C3'A H3'A 120 . . ?
O2A C2"A C3"A 109.56(10) . . ?
O2A C2"A C5"A 110.18(10) . . ?
C3"A C2"A C5"A 113.17(12) . . ?
O2A C2"A C4"A 101.55(10) . . ?
C3"A C2"A C4"A 111.29(12) . . ?
C5"A C2"A C4"A 110.47(12) . . ?
C2"A C3"A H3"4 109.5 . . ?
C2"A C3"A H3"5 109.5 . . ?
H3"4 C3"A H3"5 109.5 . . ?
C2"A C3"A H3"6 109.5 . . ?
H3"4 C3"A H3"6 109.5 . . ?
H3"5 C3"A H3"6 109.5 . . ?
C2"A C4"A H4"4 109.5 . . ?
C2"A C4"A H4"5 109.5 . . ?
H4"4 C4"A H4"5 109.5 . . ?
C2"A C4"A H4"6 109.5 . . ?
H4"4 C4"A H4"6 109.5 . . ?
H4"5 C4"A H4"6 109.5 . . ?
C2"A C5"A H5"4 109.5 . . ?
C2"A C5"A H5"5 109.5 . . ?
H5"4 C5"A H5"5 109.5 . . ?
C2"A C5"A H5"6 109.5 . . ?
H5"4 C5"A H5"6 109.5 . . ?
H5"5 C5"A H5"6 109.5 . . ?
O3A C7"A C9"A 109.40(12) . . ?
O3A C7"A C8"A 109.41(11) . . ?
C9"A C7"A C8"A 113.98(15) . . ?
O3A C7"A C10A 101.37(11) . . ?
C9"A C7"A C10A 111.25(14) . . ?
C8"A C7"A C10A 110.68(13) . . ?
C7"A C8"A H8"4 109.5 . . ?
C7"A C8"A H8"5 109.5 . . ?
H8"4 C8"A H8"5 109.5 . . ?
C7"A C8"A H8"6 109.5 . . ?
H8"4 C8"A H8"6 109.5 . . ?
H8"5 C8"A H8"6 109.5 . . ?
C7"A C9"A H9"4 109.5 . . ?
C7"A C9"A H9"5 109.5 . . ?
H9"4 C9"A H9"5 109.5 . . ?
C7"A C9"A H9"6 109.5 . . ?
H9"4 C9"A H9"6 109.5 . . ?
H9"5 C9"A H9"6 109.5 . . ?
C7"A C10A H10D 109.5 . . ?
C7"A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7"A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
 
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion_publ_flag
C6 S1 C2 C1' 178.77(8) . . . . ?
C6 S1 C2 S3 59.23(8) . . . . ?
C4 S3 C2 C1' -179.64(8) . . . . ?
C4 S3 C2 S1 -58.06(8) . . . . ?
C2" O2 C1" O1 4.9(2) . . . . ?
C2" O2 C1" N1 -175.07(10) . . . . ?
C6" N1 C1" O1 13.06(19) . . . . ?
C2' N1 C1" O1 -168.70(13) . . . . ?
C6" N1 C1" O2 -167.00(10) . . . . ?
C2' N1 C1" O2 11.25(15) . . . . ?
C7" O3 C6" O4 0.3(2) . . . . ?
C7" O3 C6" N1 -178.54(10) . . . . ?
C1" N1 C6" O4 10.7(2) . . . . ?
C2' N1 C6" O4 -167.50(13) . . . . ?
C1" N1 C6" O3 -170.40(10) . . . . ?
C2' N1 C6" O3 11.37(15) . . . . ?
C2 S3 C4 C5 57.60(11) . . . . ?
S3 C4 C5 C6 -66.08(15) . . . . ?
C4 C5 C6 S1 68.52(15) . . . . ?
C2 S1 C6 C5 -61.16(12) . . . . ?
C6" N1 C2' C3' 99.18(13) . . . . ?
C1" N1 C2' C3' -79.05(14) . . . . ?
C6" N1 C2' C1' -83.18(14) . . . . ?
C1" N1 C2' C1' 98.59(13) . . . . ?
C3' C2' C1' C6' 0.26(16) . . . . ?
N1 C2' C1' C6' -177.32(10) . . . . ?
C3' C2' C1' C2 177.72(10) . . . . ?
N1 C2' C1' C2 0.13(16) . . . . ?
S1 C2 C1' C2' 134.53(10) . . . . ?
S3 C2 C1' C2' -101.86(11) . . . . ?
S1 C2 C1' C6' -48.07(13) . . . . ?
S3 C2 C1' C6' 75.54(12) . . . . ?
C2' C1' C6' C5' 0.67(18) . . . . ?
C2 C1' C6' C5' -176.82(11) . . . . ?
C1' C6' C5' C4' -0.96(19) . . . . ?
C6' C5' C4' C3' 0.30(19) . . . . ?
C5' C4' C3' C2' 0.63(19) . . . . ?
C1' C2' C3' C4' -0.91(17) . . . . ?
N1 C2' C3' C4' 176.72(10) . . . . ?
C1" O2 C2" C3" 65.67(16) . . . . ?
C1" O2 C2" C5" -59.78(15) . . . . ?
C1" O2 C2" C4" -176.82(11) . . . . ?
C6" O3 C7" C9" -62.51(16) . . . . ?
C6" O3 C7" C8" 61.68(15) . . . . ?
C6" O3 C7" C10" 178.98(12) . . . . ?
C2"A O2A C1"A O1A 7.47(19) . . . . ?
C2"A O2A C1"A N1A -173.51(9) . . . . ?
C6"A N1A C1"A O1A -0.89(18) . . . . ?
C2'A N1A C1"A O1A -179.16(12) . . . . ?
C6"A N1A C1"A O2A -179.93(10) . . . . ?
C2'A N1A C1"A O2A 1.80(14) . . . . ?
C4A S3A C2A C1'A -177.24(9) . . . . ?
C4A S3A C2A S1A -57.28(8) . . . . ?
C6A S1A C2A C1'A 178.59(8) . . . . ?
C6A S1A C2A S3A 58.84(8) . . . . ?
C7"A O3A C6"A O4A -0.6(2) . . . . ?
C7"A O3A C6"A N1A 179.64(10) . . . . ?
C1"A N1A C6"A O4A -0.9(2) . . . . ?
C2'A N1A C6"A O4A 177.38(14) . . . . ?
C1"A N1A C6"A O3A 178.89(10) . . . . ?
C2'A N1A C6"A O3A -2.83(15) . . . . ?
C2A S3A C4A C5A 57.29(11) . . . . ?
S3A C4A C5A C6A -66.17(15) . . . . ?
C4A C5A C6A S1A 68.08(15) . . . . ?
C2A S1A C6A C5A -60.71(12) . . . . ?
C6"A N1A C2'A C3'A 93.42(13) . . . . ?
C1"A N1A C2'A C3'A -88.29(13) . . . . ?
C6"A N1A C2'A C1'A -86.50(13) . . . . ?
C1"A N1A C2'A C1'A 91.79(13) . . . . ?
C3'A C2'A C1'A C6'A 0.57(16) . . . . ?
N1A C2'A C1'A C6'A -179.51(10) . . . . ?
C3'A C2'A C1'A C2A -179.47(10) . . . . ?
N1A C2'A C1'A C2A 0.45(16) . . . . ?
S3A C2A C1'A C2'A -116.02(10) . . . . ?
S1A C2A C1'A C2'A 120.60(10) . . . . ?
S3A C2A C1'A C6'A 63.94(12) . . . . ?
S1A C2A C1'A C6'A -59.44(12) . . . . ?
C2'A C1'A C6'A C5'A -0.43(17) . . . . ?
C2A C1'A C6'A C5'A 179.60(11) . . . . ?
C1'A C6'A C5'A C4'A -0.39(18) . . . . ?
C6'A C5'A C4'A C3'A 1.07(19) . . . . ?
C1'A C2'A C3'A C4'A 0.11(17) . . . . ?
N1A C2'A C3'A C4'A -179.81(10) . . . . ?
C5'A C4'A C3'A C2'A -0.94(18) . . . . ?
C1"A O2A C2"A C3"A 60.51(15) . . . . ?
C1"A O2A C2"A C5"A -64.63(15) . . . . ?
C1"A O2A C2"A C4"A 178.27(11) . . . . ?
C6"A O3A C7"A C9"A -62.30(17) . . . . ?
C6"A O3A C7"A C8"A 63.22(16) . . . . ?
C6"A O3A C7"A C10A -179.87(12) . . . . ?
 
