#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2003-12-15 at 10:39:56
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf105 dreduc sortabs sortav struct
 
 
data_ljf105
 
_audit_creation_date            2003-12-15T10:39:56-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C26 H38 N2 O6.0 S2, 0.25(O H2)'
_chemical_formula_sum                   'C26 H38.5 N2 O6.25 S2'
_chemical_formula_weight                543.21
_chemical_compound_source               'synthesis as described'
_chemical_absolute_configuration        ad
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'C 2'
_space_group_name_Hall                  'C 2y'
_space_group_IT_number                  5
loop_
    _space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
 
_cell_length_a                          24.0376(8)
_cell_length_b                          7.5969(3)
_cell_length_c                          17.1309(6)
_cell_angle_alpha                       90
_cell_angle_beta                        120.116(2)
_cell_angle_gamma                       90
_cell_volume                            2706.01(17)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           4180
_cell_measurement_theta_min             2.19
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.55
_exptl_crystal_size_mid                 0.3
_exptl_crystal_size_min                 0.12
_exptl_crystal_density_diffrn           1.333
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1162
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.241
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.877
_exptl_absorpt_correction_T_max         0.996
 
#----------------------------------------------------------------------------#
#                   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             -0.198669E-1
_diffrn_orient_matrix_ub_12             0.399351E-1
_diffrn_orient_matrix_ub_13             0.36137E-1
_diffrn_orient_matrix_ub_21             -0.368535E-1
_diffrn_orient_matrix_ub_22             0.518235E-1
_diffrn_orient_matrix_ub_23             -0.555854E-1
_diffrn_orient_matrix_ub_31             -0.236667E-1
_diffrn_orient_matrix_ub_32             -0.114222
_diffrn_orient_matrix_ub_33             -0.125851E-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         0.0452
_diffrn_reflns_av_unetI/netI            0.0398
_diffrn_reflns_number                   23497
_diffrn_reflns_limit_h_min              -33
_diffrn_reflns_limit_h_max              33
_diffrn_reflns_limit_k_min              -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              -24
_diffrn_reflns_limit_l_max              23
_diffrn_reflns_theta_min                2.45
_diffrn_reflns_theta_max                30.14
_diffrn_reflns_theta_full               30.14
_diffrn_measured_fraction_theta_full
                                        0.994
_diffrn_measured_fraction_theta_max
                                        0.994
_reflns_number_total                    7695
_reflns_number_gt                       6606
_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-86 (Sheldrick, 1986)'
_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.

 A disordered molecule of water (1/2 occupancy on a 2-fold site) was found
 but corresponding H atom could not be detected.
;
_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)+(0.0397P)²+1.6296P] 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                7695
_refine_ls_number_parameters            332
_refine_ls_number_restraints            1
_refine_ls_R_factor_all                 0.0513
_refine_ls_R_factor_gt                  0.0392
_refine_ls_wR_factor_ref                0.093
_refine_ls_wR_factor_gt                 0.088
_refine_ls_goodness_of_fit_ref          1.019
_refine_ls_restrained_S_all             1.019
_refine_ls_shift/su_max                 0.003
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          -0.06(5)
_refine_diff_density_max                0.253
_refine_diff_density_min                -0.318
_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
S11 S 0.558290(19) 0.71294(10) 0.42776(3) 0.04153(13) Uani 1 1 d . . .
S11B S 0.536945(17) 0.20811(6) 0.16558(3) 0.02604(9) Uani 1 1 d . . .
O11 O 0.52170(8) 0.5548(3) 0.41067(12) 0.0699(7) Uani 1 1 d . . .
O11B O 0.57069(6) 0.2178(2) 0.11669(9) 0.0378(3) Uani 1 1 d . . .
O12 O 0.52795(10) 0.8529(3) 0.36638(13) 0.0817(8) Uani 1 1 d . . .
O12B O 0.57438(6) 0.1994(2) 0.26166(9) 0.0387(3) Uani 1 1 d . . .
O13 O 0.68710(6) 0.6887(2) 0.36465(8) 0.0402(4) Uani 1 1 d . . .
O16 O 0.46381(6) 0.63935(18) 0.05845(9) 0.0315(3) Uani 1 1 d . . .
N12 N 0.62961(6) 0.66829(19) 0.43557(9) 0.0250(3) Uani 1 1 d . . .
N12A N 0.48365(7) 0.37864(19) 0.13202(10) 0.0224(3) Uani 1 1 d . . .
C1 C 0.66265(7) 0.7413(2) 0.59054(10) 0.0233(3) Uani 1 1 d . . .
C1B C 0.41264(8) 0.1245(2) 0.08603(12) 0.0256(4) Uani 1 1 d . . .
C2 C 0.68456(7) 0.7348(2) 0.52009(10) 0.0219(3) Uani 1 1 d . . .
H2 H 0.6967 0.8554 0.5104 0.026 Uiso 1 1 calc R . .
C2B C 0.41825(8) 0.3199(2) 0.06532(11) 0.0233(3) Uani 1 1 d . . .
H2B H 0.4112 0.3318 0.0028 0.028 Uiso 1 1 calc R . .
C3 C 0.74434(8) 0.6153(3) 0.56441(13) 0.0340(4) Uani 1 1 d . . .
H3A H 0.7361 0.5014 0.5324 0.041 Uiso 1 1 calc R . .
H3B H 0.7819 0.673 0.5662 0.041 Uiso 1 1 calc R . .
C3B C 0.36344(8) 0.4113(3) 0.07202(13) 0.0289(4) Uani 1 1 d . . .
H3B1 H 0.3805 0.4903 0.1251 0.035 Uiso 1 1 calc R . .
H3B2 H 0.3353 0.4797 0.0168 0.035 Uiso 1 1 calc R . .
C4 C 0.75449(10) 0.5908(3) 0.65951(13) 0.0382(5) Uani 1 1 d . . .
H4 H 0.7848 0.4934 0.6946 0.046 Uiso 1 1 calc R . .
C4B C 0.32741(8) 0.2537(3) 0.08240(13) 0.0324(4) Uani 1 1 d . . .
H4B H 0.2962 0.2859 0.1025 0.039 Uiso 1 1 calc R . .
C5 C 0.77286(9) 0.7696(3) 0.70701(13) 0.0382(5) Uani 1 1 d . . .
H5A H 0.8055 0.8293 0.6974 0.046 Uiso 1 1 calc R . .
H5B H 0.7898 0.7565 0.7726 0.046 Uiso 1 1 calc R . .
C5B C 0.29784(9) 0.1479(3) -0.00624(15) 0.0415(5) Uani 1 1 d . . .
H5B1 H 0.2769 0.2269 -0.0593 0.05 Uiso 1 1 calc R . .
H5B2 H 0.2657 0.0621 -0.0094 0.05 Uiso 1 1 calc R . .
C6 C 0.70871(9) 0.8722(3) 0.66162(14) 0.0333(4) Uani 1 1 d . . .
H6A H 0.6947 0.9013 0.7055 0.04 Uiso 1 1 calc R . .
H6B H 0.7122 0.9821 0.6333 0.04 Uiso 1 1 calc R . .
C6B C 0.35662(9) 0.0522(3) -0.00170(14) 0.0365(4) Uani 1 1 d . . .
H6B1 H 0.3529 -0.0771 0.0012 0.044 Uiso 1 1 calc R . .
H6B2 H 0.3614 0.0823 -0.0543 0.044 Uiso 1 1 calc R . .
C7 C 0.68540(11) 0.5633(3) 0.64100(13) 0.0368(5) Uani 1 1 d . . .
C7B C 0.38311(9) 0.1342(3) 0.14897(13) 0.0311(4) Uani 1 1 d . . .
C8 C 0.65245(15) 0.3968(3) 0.58626(18) 0.0575(7) Uani 1 1 d . . .
H8A H 0.6076 0.3941 0.5724 0.086 Uiso 1 1 calc R . .
H8B H 0.675 0.2924 0.6216 0.086 Uiso 1 1 calc R . .
H8C H 0.6537 0.3979 0.5299 0.086 Uiso 1 1 calc R . .
C8B C 0.36188(13) -0.0460(3) 0.1644(2) 0.0524(6) Uani 1 1 d . . .
H8B1 H 0.3998 -0.12 0.1999 0.079 Uiso 1 1 calc R . .
H8B2 H 0.3338 -0.1023 0.1061 0.079 Uiso 1 1 calc R . .
H8B3 H 0.3385 -0.0311 0.1972 0.079 Uiso 1 1 calc R . .
C9 C 0.67948(15) 0.5574(4) 0.72633(16) 0.0616(7) Uani 1 1 d . . .
H9A H 0.634 0.5615 0.709 0.092 Uiso 1 1 calc R . .
H9B H 0.702 0.6586 0.7648 0.092 Uiso 1 1 calc R . .
H9C H 0.6987 0.4482 0.7595 0.092 Uiso 1 1 calc R . .
C9B C 0.42617(9) 0.2148(4) 0.24264(12) 0.0397(4) Uani 1 1 d . . .
H9B1 H 0.4019 0.224 0.2745 0.06 Uiso 1 1 calc R . .
H9B2 H 0.4402 0.3323 0.2361 0.06 Uiso 1 1 calc R . .
H9B3 H 0.4639 0.1396 0.2772 0.06 Uiso 1 1 calc R . .
C10 C 0.59117(9) 0.7847(3) 0.54161(13) 0.0376(5) Uani 1 1 d . . .
H10C H 0.5847 0.913 0.5435 0.045 Uiso 1 1 calc R . .
H10D H 0.5699 0.7233 0.5705 0.045 Uiso 1 1 calc R . .
C10B C 0.47766(10) 0.0379(3) 0.12181(17) 0.0374(5) Uani 1 1 d . . .
H10A H 0.4795 -0.0261 0.0728 0.045 Uiso 1 1 calc R . .
H10B H 0.4854 -0.0472 0.17 0.045 Uiso 1 1 calc R . .
C13 C 0.63627(8) 0.6544(3) 0.35942(11) 0.0276(4) Uani 1 1 d . . .
C14 C 0.57868(8) 0.5849(3) 0.27740(12) 0.0290(4) Uani 1 1 d . . .
H14 H 0.5498 0.5125 0.2857 0.035 Uiso 1 1 calc R . .
C15 C 0.56500(8) 0.6176(2) 0.19313(12) 0.0253(3) Uani 1 1 d . . .
C16 C 0.50132(8) 0.5476(2) 0.12076(11) 0.0238(3) Uani 1 1 d . . .
C17 C 0.60088(8) 0.7370(2) 0.16338(11) 0.0271(4) Uani 1 1 d . . .
H17A H 0.6187 0.8372 0.2059 0.032 Uiso 1 1 calc R . .
H17B H 0.5702 0.7852 0.1031 0.032 Uiso 1 1 calc R . .
C18 C 0.65562(9) 0.6457(3) 0.15864(13) 0.0324(4) Uani 1 1 d . . .
H18A H 0.689 0.611 0.2195 0.049 Uiso 1 1 calc R . .
H18B H 0.674 0.7266 0.133 0.049 Uiso 1 1 calc R . .
H18C H 0.6391 0.5408 0.1204 0.049 Uiso 1 1 calc R . .
O100 O 0.5 0.1700(10) 0.5 0.0869(19) Uiso 0.5 2 d SP . .
 
 
 
#----------------------------------------------------------------------------#
#                   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
S11 O12 1.414(2) . ?
S11 O11 1.430(2) . ?
S11 N12 1.6858(13) . ?
S11 C10 1.7829(19) . ?
S11B O12B 1.4273(13) . ?
S11B O11B 1.4305(12) . ?
S11B N12A 1.7061(15) . ?
S11B C10B 1.787(2) . ?
O13 C13 1.208(2) . ?
O16 C16 1.213(2) . ?
N12 C13 1.396(2) . ?
N12 C2 1.476(2) . ?
N12A C16 1.395(2) . ?
N12A C2B 1.474(2) . ?
C1 C10 1.522(2) . ?
C1 C6 1.531(2) . ?
C1 C2 1.541(2) . ?
C1 C7 1.550(3) . ?
C1B C10B 1.513(3) . ?
C1B C6B 1.531(3) . ?
C1B C2B 1.548(3) . ?
C1B C7B 1.562(2) . ?
C2 C3 1.540(2) . ?
C2 H2 1 . ?
C2B C3B 1.544(2) . ?
C2B H2B 1 . ?
C3 C4 1.533(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C3B C4B 1.540(3) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C4 C5 1.530(3) . ?
C4 C7 1.541(3) . ?
C4 H4 1 . ?
C4B C5B 1.541(3) . ?
C4B C7B 1.544(3) . ?
C4B H4B 1 . ?
C5 C6 1.545(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C5B C6B 1.556(3) . ?
C5B H5B1 0.99 . ?
C5B H5B2 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C7 C8 1.536(3) . ?
C7 C9 1.539(3) . ?
C7B C8B 1.530(3) . ?
C7B C9B 1.534(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C8B H8B1 0.98 . ?
C8B H8B2 0.98 . ?
C8B H8B3 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C9B H9B1 0.98 . ?
C9B H9B2 0.98 . ?
C9B H9B3 0.98 . ?
C10 H10C 0.99 . ?
C10 H10D 0.99 . ?
C10B H10A 0.99 . ?
C10B H10B 0.99 . ?
C13 C14 1.489(2) . ?
C14 C15 1.333(2) . ?
C14 H14 0.95 . ?
C15 C16 1.503(2) . ?
C15 C17 1.506(2) . ?
C17 C18 1.525(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 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
O12 S11 O11 116.42(14) . . ?
O12 S11 N12 109.56(11) . . ?
O11 S11 N12 110.11(10) . . ?
O12 S11 C10 111.33(13) . . ?
O11 S11 C10 111.75(11) . . ?
N12 S11 C10 95.73(8) . . ?
O12B S11B O11B 117.58(8) . . ?
O12B S11B N12A 110.86(8) . . ?
O11B S11B N12A 108.32(8) . . ?
O12B S11B C10B 111.04(11) . . ?
O11B S11B C10B 111.00(10) . . ?
N12A S11B C10B 95.87(7) . . ?
C13 N12 C2 118.50(13) . . ?
C13 N12 S11 122.01(12) . . ?
C2 N12 S11 112.51(10) . . ?
C16 N12A C2B 116.84(14) . . ?
C16 N12A S11B 121.05(12) . . ?
C2B N12A S11B 111.08(12) . . ?
C10 C1 C6 117.60(15) . . ?
C10 C1 C2 108.09(13) . . ?
C6 C1 C2 104.40(13) . . ?
C10 C1 C7 118.75(16) . . ?
C6 C1 C7 102.20(14) . . ?
C2 C1 C7 104.20(14) . . ?
C10B C1B C6B 117.57(16) . . ?
C10B C1B C2B 108.59(15) . . ?
C6B C1B C2B 104.71(16) . . ?
C10B C1B C7B 118.40(17) . . ?
C6B C1B C7B 102.36(14) . . ?
C2B C1B C7B 103.58(14) . . ?
N12 C2 C3 115.85(14) . . ?
N12 C2 C1 106.86(12) . . ?
C3 C2 C1 103.53(13) . . ?
N12 C2 H2 110.1 . . ?
C3 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
N12A C2B C3B 115.08(14) . . ?
N12A C2B C1B 107.12(15) . . ?
C3B C2B C1B 103.82(13) . . ?
N12A C2B H2B 110.2 . . ?
C3B C2B H2B 110.2 . . ?
C1B C2B H2B 110.2 . . ?
C4 C3 C2 101.95(14) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C4B C3B C2B 102.06(15) . . ?
C4B C3B H3B1 111.4 . . ?
C2B C3B H3B1 111.4 . . ?
C4B C3B H3B2 111.4 . . ?
C2B C3B H3B2 111.4 . . ?
H3B1 C3B H3B2 109.2 . . ?
C5 C4 C3 107.88(18) . . ?
C5 C4 C7 102.93(17) . . ?
C3 C4 C7 102.56(15) . . ?
C5 C4 H4 114.1 . . ?
C3 C4 H4 114.1 . . ?
C7 C4 H4 114.1 . . ?
C3B C4B C5B 107.46(16) . . ?
C3B C4B C7B 102.29(14) . . ?
C5B C4B C7B 102.79(16) . . ?
C3B C4B H4B 114.3 . . ?
C5B C4B H4B 114.3 . . ?
C7B C4B H4B 114.3 . . ?
C4 C5 C6 103.39(15) . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C6 C5 H5B 111.1 . . ?
H5A C5 H5B 109 . . ?
C4B C5B C6B 103.66(15) . . ?
C4B C5B H5B1 111 . . ?
C6B C5B H5B1 111 . . ?
C4B C5B H5B2 111 . . ?
C6B C5B H5B2 111 . . ?
H5B1 C5B H5B2 109 . . ?
C1 C6 C5 102.31(15) . . ?
C1 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C1 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C1B C6B C5B 102.19(15) . . ?
C1B C6B H6B1 111.3 . . ?
C5B C6B H6B1 111.3 . . ?
C1B C6B H6B2 111.3 . . ?
C5B C6B H6B2 111.3 . . ?
H6B1 C6B H6B2 109.2 . . ?
C8 C7 C9 106.9(2) . . ?
C8 C7 C4 114.2(2) . . ?
C9 C7 C4 114.35(19) . . ?
C8 C7 C1 116.64(17) . . ?
C9 C7 C1 112.35(19) . . ?
C4 C7 C1 92.21(15) . . ?
C8B C7B C9B 106.53(19) . . ?
C8B C7B C4B 114.38(17) . . ?
C9B C7B C4B 114.70(17) . . ?
C8B C7B C1B 112.56(17) . . ?
C9B C7B C1B 116.05(15) . . ?
C4B C7B C1B 92.53(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C1 C10 S11 107.13(12) . . ?
C1 C10 H10C 110.3 . . ?
S11 C10 H10C 110.3 . . ?
C1 C10 H10D 110.3 . . ?
S11 C10 H10D 110.3 . . ?
H10C C10 H10D 108.5 . . ?
C1B C10B S11B 107.42(14) . . ?
C1B C10B H10A 110.2 . . ?
S11B C10B H10A 110.2 . . ?
C1B C10B H10B 110.2 . . ?
S11B C10B H10B 110.2 . . ?
H10A C10B H10B 108.5 . . ?
O13 C13 N12 120.03(15) . . ?
O13 C13 C14 124.98(15) . . ?
N12 C13 C14 114.86(14) . . ?
C15 C14 C13 124.26(16) . . ?
C15 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C14 C15 C16 115.02(16) . . ?
C14 C15 C17 127.36(16) . . ?
C16 C15 C17 116.95(15) . . ?
O16 C16 N12A 120.44(15) . . ?
O16 C16 C15 121.47(16) . . ?
N12A C16 C15 117.78(15) . . ?
C15 C17 C18 113.57(16) . . ?
C15 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C15 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O12 S11 N12 C13 -45.75(18) . . . . ?
O11 S11 N12 C13 83.52(17) . . . . ?
C10 S11 N12 C13 -160.81(16) . . . . ?
O12 S11 N12 C2 104.48(15) . . . . ?
O11 S11 N12 C2 -126.25(14) . . . . ?
C10 S11 N12 C2 -10.58(14) . . . . ?
O12B S11B N12A C16 87.05(15) . . . . ?
O11B S11B N12A C16 -43.35(16) . . . . ?
C10B S11B N12A C16 -157.78(16) . . . . ?
O12B S11B N12A C2B -130.11(12) . . . . ?
O11B S11B N12A C2B 99.49(13) . . . . ?
C10B S11B N12A C2B -14.94(12) . . . . ?
C13 N12 C2 C3 -67.1(2) . . . . ?
S11 N12 C2 C3 141.56(13) . . . . ?
C13 N12 C2 C1 178.19(15) . . . . ?
S11 N12 C2 C1 26.81(16) . . . . ?
C10 C1 C2 N12 -32.95(19) . . . . ?
C6 C1 C2 N12 -158.89(14) . . . . ?
C7 C1 C2 N12 94.25(15) . . . . ?
C10 C1 C2 C3 -155.74(16) . . . . ?
C6 C1 C2 C3 78.31(16) . . . . ?
C7 C1 C2 C3 -28.54(17) . . . . ?
C16 N12A C2B C3B -70.87(19) . . . . ?
S11B N12A C2B C3B 144.59(13) . . . . ?
C16 N12A C2B C1B 174.29(14) . . . . ?
S11B N12A C2B C1B 29.74(15) . . . . ?
C10B C1B C2B N12A -33.08(19) . . . . ?
C6B C1B C2B N12A -159.46(14) . . . . ?
C7B C1B C2B N12A 93.62(15) . . . . ?
C10B C1B C2B C3B -155.26(16) . . . . ?
C6B C1B C2B C3B 78.36(15) . . . . ?
C7B C1B C2B C3B -28.56(18) . . . . ?
N12 C2 C3 C4 -124.43(16) . . . . ?
C1 C2 C3 C4 -7.81(18) . . . . ?
N12A C2B C3B C4B -124.39(16) . . . . ?
C1B C2B C3B C4B -7.65(17) . . . . ?
C2 C3 C4 C5 -66.19(19) . . . . ?
C2 C3 C4 C7 42.04(19) . . . . ?
C2B C3B C4B C5B -65.83(18) . . . . ?
C2B C3B C4B C7B 41.99(17) . . . . ?
C3 C4 C5 C6 74.1(2) . . . . ?
C7 C4 C5 C6 -33.9(2) . . . . ?
C3B C4B C5B C6B 74.3(2) . . . . ?
C7B C4B C5B C6B -33.20(19) . . . . ?
C10 C1 C6 C5 170.16(17) . . . . ?
C2 C1 C6 C5 -70.10(17) . . . . ?
C7 C1 C6 C5 38.23(18) . . . . ?
C4 C5 C6 C1 -2.8(2) . . . . ?
C10B C1B C6B C5B 169.94(18) . . . . ?
C2B C1B C6B C5B -69.47(18) . . . . ?
C7B C1B C6B C5B 38.4(2) . . . . ?
C4B C5B C6B C1B -3.3(2) . . . . ?
C5 C4 C7 C8 175.53(18) . . . . ?
C3 C4 C7 C8 63.6(2) . . . . ?
C5 C4 C7 C9 -60.9(2) . . . . ?
C3 C4 C7 C9 -172.8(2) . . . . ?
C5 C4 C7 C1 54.91(16) . . . . ?
C3 C4 C7 C1 -57.05(17) . . . . ?
C10 C1 C7 C8 53.4(3) . . . . ?
C6 C1 C7 C8 -175.4(2) . . . . ?
C2 C1 C7 C8 -66.9(2) . . . . ?
C10 C1 C7 C9 -70.5(2) . . . . ?
C6 C1 C7 C9 60.7(2) . . . . ?
C2 C1 C7 C9 169.20(18) . . . . ?
C10 C1 C7 C4 171.96(15) . . . . ?
C6 C1 C7 C4 -56.81(15) . . . . ?
C2 C1 C7 C4 51.68(15) . . . . ?
C3B C4B C7B C8B -173.39(17) . . . . ?
C5B C4B C7B C8B -62.0(2) . . . . ?
C3B C4B C7B C9B 63.09(19) . . . . ?
C5B C4B C7B C9B 174.46(16) . . . . ?
C3B C4B C7B C1B -57.18(16) . . . . ?
C5B C4B C7B C1B 54.19(16) . . . . ?
C10B C1B C7B C8B -70.2(2) . . . . ?
C6B C1B C7B C8B 60.9(2) . . . . ?
C2B C1B C7B C8B 169.58(18) . . . . ?
C10B C1B C7B C9B 52.9(2) . . . . ?
C6B C1B C7B C9B -176.01(18) . . . . ?
C2B C1B C7B C9B -67.3(2) . . . . ?
C10B C1B C7B C4B 172.05(16) . . . . ?
C6B C1B C7B C4B -56.86(17) . . . . ?
C2B C1B C7B C4B 51.82(16) . . . . ?
C6 C1 C10 S11 143.28(15) . . . . ?
C2 C1 C10 S11 25.5(2) . . . . ?
C7 C1 C10 S11 -92.75(18) . . . . ?
O12 S11 C10 C1 -122.91(17) . . . . ?
O11 S11 C10 C1 105.02(17) . . . . ?
N12 S11 C10 C1 -9.31(16) . . . . ?
C6B C1B C10B S11B 140.92(16) . . . . ?
C2B C1B C10B S11B 22.38(19) . . . . ?
C7B C1B C10B S11B -95.23(18) . . . . ?
O12B S11B C10B C1B 110.04(15) . . . . ?
O11B S11B C10B C1B -117.19(15) . . . . ?
N12A S11B C10B C1B -4.99(15) . . . . ?
C2 N12 C13 O13 3.4(3) . . . . ?
S11 N12 C13 O13 151.95(17) . . . . ?
C2 N12 C13 C14 179.56(16) . . . . ?
S11 N12 C13 C14 -31.9(2) . . . . ?
O13 C13 C14 C15 -29.1(3) . . . . ?
N12 C13 C14 C15 154.99(18) . . . . ?
C13 C14 C15 C16 -174.60(17) . . . . ?
C13 C14 C15 C17 -4.3(3) . . . . ?
C2B N12A C16 O16 0.0(2) . . . . ?
S11B N12A C16 O16 140.78(15) . . . . ?
C2B N12A C16 C15 173.71(14) . . . . ?
S11B N12A C16 C15 -45.5(2) . . . . ?
C14 C15 C16 O16 131.24(19) . . . . ?
C17 C15 C16 O16 -40.1(2) . . . . ?
C14 C15 C16 N12A -42.4(2) . . . . ?
C17 C15 C16 N12A 146.21(16) . . . . ?
C14 C15 C17 C18 88.4(2) . . . . ?
C16 C15 C17 C18 -101.49(18) . . . . ?
 