 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2002-01-22 at 17:14:46
#  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  : ljf071 dreduc struct sortav absorb
 
 
data_ljf071
 
_audit_creation_date            2002-01-22T17:14:46-00:00
_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 O2 S2'
_chemical_formula_sum                   'C20 H29 N O2 S2'
_chemical_formula_weight                379.56
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_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_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
 
_cell_length_a                          14.2187(2)
_cell_length_b                          9.1639(2)
_cell_length_c                          17.4445(3)
_cell_angle_alpha                       90
_cell_angle_beta                        112.3080
_cell_angle_gamma                       90
_cell_volume                            2102.88(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           5913
_cell_measurement_theta_min             2
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description
                                   'irregular flake cleaved from larger crystal'
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.55
_exptl_crystal_size_mid                 0.4
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.199
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    816
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.266
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.855
_exptl_absorpt_correction_T_max         0.959
 
#----------------------------------------------------------------------------#
#                   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             0.90632E-2
_diffrn_orient_matrix_ub_12             0.974232E-1
_diffrn_orient_matrix_ub_13             -0.220999E-1
_diffrn_orient_matrix_ub_21             0.8199E-3
_diffrn_orient_matrix_ub_22             0.476181E-1
_diffrn_orient_matrix_ub_23             0.518289E-1
_diffrn_orient_matrix_ub_31             0.754726E-1
_diffrn_orient_matrix_ub_32             -0.122164E-1
_diffrn_orient_matrix_ub_33             0.257807E-1
_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         0.0406
_diffrn_reflns_av_unetI/netI            0.0397
_diffrn_reflns_number                   22443
_diffrn_reflns_limit_h_min              -19
_diffrn_reflns_limit_h_max              20
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -24
_diffrn_reflns_limit_l_max              24
_diffrn_reflns_theta_min                2.41
_diffrn_reflns_theta_max                30.04
_diffrn_reflns_theta_full               30.04
_diffrn_measured_fraction_theta_full
                                        0.995
_diffrn_measured_fraction_theta_max
                                        0.995
_reflns_number_total                    6127
_reflns_number_gt                       4407
_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)+(0.0447P)²+0.5854P] 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                6127
_refine_ls_number_parameters            231
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0707
_refine_ls_R_factor_gt                  0.0415
_refine_ls_wR_factor_ref                0.1018
_refine_ls_wR_factor_gt                 0.0922
_refine_ls_goodness_of_fit_ref          1.029
_refine_ls_restrained_S_all             1.029
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.267
_refine_diff_density_min                -0.288
_refine_diff_density_rms                0.051
 
#----------------------------------------------------------------------------#
#                   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
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
C2 C 0.63876(9) 0.94219(15) 0.71694(8) 0.0223(3) Uani 1 1 d . . .
H2 H 0.6413 0.8332 0.7197 0.027 Uiso 1 1 calc R . .
C6 C 0.47445(11) 0.91787(17) 0.76505(10) 0.0335(3) Uani 1 1 d . . .
H6A H 0.4861 0.8112 0.7703 0.04 Uiso 1 1 calc R . .
H6B H 0.4411 0.9461 0.8034 0.04 Uiso 1 1 calc R . .
C5 C 0.40246(11) 0.95171(18) 0.67689(10) 0.0349(3) Uani 1 1 d . . .
H5A H 0.3361 0.9045 0.6666 0.042 Uiso 1 1 calc R . .
H5B H 0.391 1.0584 0.6713 0.042 Uiso 1 1 calc R . .
C4 C 0.44132(10) 0.90073(17) 0.61133(9) 0.0328(3) Uani 1 1 d . . .
H4A H 0.3867 0.914 0.556 0.039 Uiso 1 1 calc R . .
H4B H 0.4566 0.7951 0.6191 0.039 Uiso 1 1 calc R . .
C7 C 0.77964(9) 0.65483(14) 0.70870(8) 0.0220(3) Uani 1 1 d . . .
C8 C 0.71798(10) 0.64070(15) 0.55729(8) 0.0234(3) Uani 1 1 d . . .
C1B C 0.85193(10) 0.69261(16) 0.85769(8) 0.0252(3) Uani 1 1 d . . .
H1B1 H 0.8055 0.6141 0.8605 0.03 Uiso 1 1 calc R . .
H1B2 H 0.8504 0.7711 0.8962 0.03 Uiso 1 1 calc R . .
C2B C 0.95776(11) 0.63309(16) 0.88476(8) 0.0276(3) Uani 1 1 d . . .
H2B H 0.969 0.5615 0.8498 0.033 Uiso 1 1 calc R . .
C3B C 1.03766(11) 0.66890(16) 0.95206(9) 0.0295(3) Uani 1 1 d . . .
C83 C 0.79056(12) 0.52211(18) 0.55317(10) 0.0368(4) Uani 1 1 d . . .
H83A H 0.7956 0.4465 0.5943 0.055 Uiso 1 1 calc R . .
H83B H 0.8579 0.5645 0.5649 0.055 Uiso 1 1 calc R . .
H83C H 0.765 0.4787 0.4977 0.055 Uiso 1 1 calc R . .
C82 C 0.61445(11) 0.5801(2) 0.54577(10) 0.0412(4) Uani 1 1 d . . .
H82A H 0.5722 0.6581 0.5543 0.062 Uiso 1 1 calc R . .
H82B H 0.6222 0.5019 0.5861 0.062 Uiso 1 1 calc R . .
H82C H 0.5818 0.5411 0.4895 0.062 Uiso 1 1 calc R . .
C81 C 0.70752(13) 0.75871(17) 0.49410(9) 0.0360(4) Uani 1 1 d . . .
H81A H 0.7746 0.8003 0.5037 0.054 Uiso 1 1 calc R . .
H81B H 0.6624 0.8356 0.4993 0.054 Uiso 1 1 calc R . .
H81C H 0.6788 0.7168 0.4383 0.054 Uiso 1 1 calc R . .
C4B C 1.13991(12) 0.6008(2) 0.96923(11) 0.0455(4) Uani 1 1 d . . .
H4B1 H 1.1346 0.531 0.9252 0.068 Uiso 1 1 calc R . .
H4B2 H 1.1628 0.55 1.0226 0.068 Uiso 1 1 calc R . .
H4B3 H 1.189 0.6771 0.971 0.068 Uiso 1 1 calc R . .
C5B C 1.03487(14) 0.7745(2) 1.01635(11) 0.0471(4) Uani 1 1 d . . .
H5B1 H 1.0354 0.7208 1.0651 0.071 Uiso 1 1 calc R . .
H5B2 H 0.9729 0.8335 0.9939 0.071 Uiso 1 1 calc R . .
H5B3 H 1.0945 0.8384 1.0323 0.071 Uiso 1 1 calc R . .
C2A C 0.82906(9) 0.90409(14) 0.76190(8) 0.0197(3) Uani 1 1 d . . .
C1A C 0.74475(9) 0.99838(14) 0.73551(8) 0.0206(2) Uani 1 1 d . . .
C6A C 0.76150(10) 1.14723(15) 0.72929(8) 0.0253(3) Uani 1 1 d . . .
H6A1 H 0.7052 1.2121 0.7106 0.03 Uiso 1 1 calc R . .
C5A C 0.85892(10) 1.20211(15) 0.74989(8) 0.0272(3) Uani 1 1 d . . .
H5A1 H 0.8691 1.3038 0.7456 0.033 Uiso 1 1 calc R . .
C4A C 0.94134(10) 1.10791(15) 0.77678(8) 0.0265(3) Uani 1 1 d . . .
H4A1 H 1.0082 1.1453 0.7915 0.032 Uiso 1 1 calc R . .
C3A C 0.92654(10) 0.95943(15) 0.78234(8) 0.0236(3) Uani 1 1 d . . .
H3A H 0.9833 0.8953 0.8002 0.028 Uiso 1 1 calc R . .
N1 N 0.81570(8) 0.75126(11) 0.77257(6) 0.0206(2) Uani 1 1 d . . .
O1 O 0.76593(8) 0.52554(10) 0.71766(6) 0.0311(2) Uani 1 1 d . . .
O2 O 0.76196(7) 0.72184(10) 0.63613(5) 0.0237(2) Uani 1 1 d . . .
S1 S 0.59677(3) 1.00929(4) 0.79712(2) 0.02810(9) Uani 1 1 d . . .
S3 S 0.55419(3) 0.99592(4) 0.61346(2) 0.02863(9) Uani 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   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
C2 C1A 1.5069(18) . ?
C2 S3 1.8164(13) . ?
C2 S1 1.8233(13) . ?
C2 H2 1 . ?
C6 C5 1.521(2) . ?
C6 S1 1.8169(15) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C5 C4 1.520(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C4 S3 1.8145(15) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C7 O1 1.2204(16) . ?
C7 O2 1.3421(15) . ?
C7 N1 1.3607(17) . ?
C8 O2 1.4774(15) . ?
C8 C81 1.5107(19) . ?
C8 C82 1.5135(19) . ?
C8 C83 1.519(2) . ?
C1B N1 1.4760(16) . ?
C1B C2B 1.4986(19) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C2B C3B 1.328(2) . ?
C2B H2B 0.95 . ?
C3B C5B 1.493(2) . ?
C3B C4B 1.504(2) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C4B H4B1 0.98 . ?
C4B H4B2 0.98 . ?
C4B H4B3 0.98 . ?
C5B H5B1 0.98 . ?
C5B H5B2 0.98 . ?
C5B H5B3 0.98 . ?
C2A C3A 1.3894(18) . ?
C2A C1A 1.4059(17) . ?
C2A N1 1.4349(16) . ?
C1A C6A 1.3960(18) . ?
C6A C5A 1.3867(19) . ?
C6A H6A1 0.95 . ?
C5A C4A 1.386(2) . ?
C5A H5A1 0.95 . ?
C4A C3A 1.386(2) . ?
C4A H4A1 0.95 . ?
C3A H3A 0.95 . ?
 
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
C1A C2 S3 110.60(9) . . ?
C1A C2 S1 108.17(9) . . ?
S3 C2 S1 112.64(7) . . ?
C1A C2 H2 108.4 . . ?
S3 C2 H2 108.4 . . ?
S1 C2 H2 108.4 . . ?
C5 C6 S1 114.55(10) . . ?
C5 C6 H6A 108.6 . . ?
S1 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
S1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C4 C5 C6 113.62(12) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C4 S3 114.08(11) . . ?
C5 C4 H4A 108.7 . . ?
S3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
S3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O1 C7 O2 125.68(12) . . ?
O1 C7 N1 123.67(12) . . ?
O2 C7 N1 110.65(11) . . ?
O2 C8 C81 102.04(10) . . ?
O2 C8 C82 110.78(11) . . ?
C81 C8 C82 110.13(13) . . ?
O2 C8 C83 110.43(11) . . ?
C81 C8 C83 110.99(12) . . ?
C82 C8 C83 112.04(13) . . ?
N1 C1B C2B 112.01(10) . . ?
N1 C1B H1B1 109.2 . . ?
C2B C1B H1B1 109.2 . . ?
N1 C1B H1B2 109.2 . . ?
C2B C1B H1B2 109.2 . . ?
H1B1 C1B H1B2 107.9 . . ?
C3B C2B C1B 127.46(13) . . ?
C3B C2B H2B 116.3 . . ?
C1B C2B H2B 116.3 . . ?
C2B C3B C5B 124.50(14) . . ?
C2B C3B C4B 120.75(15) . . ?
C5B C3B C4B 114.74(14) . . ?
C8 C83 H83A 109.5 . . ?
C8 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C8 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C8 C82 H82A 109.5 . . ?
C8 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C8 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C8 C81 H81A 109.5 . . ?
C8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C3B C5B H5B1 109.5 . . ?
C3B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C3B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C3A C2A C1A 120.22(12) . . ?
C3A C2A N1 119.42(11) . . ?
C1A C2A N1 120.26(11) . . ?
C6A C1A C2A 118.46(12) . . ?
C6A C1A C2 120.22(11) . . ?
C2A C1A C2 121.28(12) . . ?
C5A C6A C1A 121.15(12) . . ?
C5A C6A H6A1 119.4 . . ?
C1A C6A H6A1 119.4 . . ?
C4A C5A C6A 119.66(13) . . ?
C4A C5A H5A1 120.2 . . ?
C6A C5A H5A1 120.2 . . ?
C3A C4A C5A 120.25(13) . . ?
C3A C4A H4A1 119.9 . . ?
C5A C4A H4A1 119.9 . . ?
C4A C3A C2A 120.24(12) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C7 N1 C2A 123.71(11) . . ?
C7 N1 C1B 117.80(11) . . ?
C2A N1 C1B 118.23(11) . . ?
C7 O2 C8 120.62(10) . . ?
C6 S1 C2 99.34(7) . . ?
C4 S3 C2 97.86(6) . . ?
 
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
S1 C6 C5 C4 63.50(16) . . . . ?
C6 C5 C4 S3 -66.27(16) . . . . ?
N1 C1B C2B C3B 125.39(15) . . . . ?
C1B C2B C3B C5B 2.5(2) . . . . ?
C1B C2B C3B C4B -178.58(14) . . . . ?
C3A C2A C1A C6A 0.96(19) . . . . ?
N1 C2A C1A C6A 177.31(12) . . . . ?
C3A C2A C1A C2 -177.01(12) . . . . ?
N1 C2A C1A C2 -0.65(18) . . . . ?
S3 C2 C1A C6A 56.10(15) . . . . ?
S1 C2 C1A C6A -67.69(14) . . . . ?
S3 C2 C1A C2A -125.97(11) . . . . ?
S1 C2 C1A C2A 110.24(12) . . . . ?
C2A C1A C6A C5A -1.1(2) . . . . ?
C2 C1A C6A C5A 176.89(12) . . . . ?
C1A C6A C5A C4A 0.3(2) . . . . ?
C6A C5A C4A C3A 0.6(2) . . . . ?
C5A C4A C3A C2A -0.7(2) . . . . ?
C1A C2A C3A C4A -0.06(19) . . . . ?
N1 C2A C3A C4A -176.45(12) . . . . ?
O1 C7 N1 C2A -178.12(12) . . . . ?
O2 C7 N1 C2A 1.92(16) . . . . ?
O1 C7 N1 C1B 7.81(19) . . . . ?
O2 C7 N1 C1B -172.15(10) . . . . ?
C3A C2A N1 C7 -106.32(14) . . . . ?
C1A C2A N1 C7 77.30(16) . . . . ?
C3A C2A N1 C1B 67.73(15) . . . . ?
C1A C2A N1 C1B -108.66(13) . . . . ?
C2B C1B N1 C7 80.73(14) . . . . ?
C2B C1B N1 C2A -93.67(14) . . . . ?
O1 C7 O2 C8 2.83(19) . . . . ?
N1 C7 O2 C8 -177.21(10) . . . . ?
C81 C8 O2 C7 177.51(11) . . . . ?
C82 C8 O2 C7 60.30(15) . . . . ?
C83 C8 O2 C7 -64.43(15) . . . . ?
C5 C6 S1 C2 -57.40(12) . . . . ?
C1A C2 S1 C6 -176.24(9) . . . . ?
S3 C2 S1 C6 61.20(9) . . . . ?
C5 C4 S3 C2 61.79(12) . . . . ?
C1A C2 S3 C4 176.12(10) . . . . ?
S1 C2 S3 C4 -62.70(9) . . . . ?
 
