#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2004-06-14 at 14:21:51
#  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  : ljf122 dreduc gaussian sortav_g struct
 
 
data_ljf122
 
_audit_creation_date                    2004-06-14T14:21:51-00:00
_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 H40 N2 O6 S2, C2 H6 O'
_chemical_formula_sum                   'C28 H46 N2 O7 S2'
_chemical_formula_weight                586.79
_chemical_compound_source               'synthesis as described'
_chemical_absolute_configuration        ad
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_space_group_crystal_system             orthorhombic
_space_group_name_H-M_alt               'P 2 21 21'
_space_group_name_Hall                  'P 2bc 2'
_space_group_IT_number                  18
loop_
    _space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
 
_cell_length_a                          9.6207(2)
_cell_length_b                          14.5826(3)
_cell_length_c                          21.2871(3)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2986.47(10)
_cell_formula_units_Z                   4
_cell_measurement_temperature           100(2)
_cell_measurement_reflns_used           7009
_cell_measurement_theta_min             2.19
_cell_measurement_theta_max             34.972
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.42
_exptl_crystal_size_mid                 0.4
_exptl_crystal_size_min                 0.24
_exptl_crystal_density_diffrn           1.305
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1264
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 -1 -1 0.134
0 1 1 0.107
1 0 0 0.174
-1 0 0 0.228
0 1 -1 0.193
0 -1 1 0.223
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.225
_exptl_absorpt_correction_type          gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min         0.914
_exptl_absorpt_correction_T_max         0.954
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             100(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_detector_area_resol_mean        9
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             0.209258E-1
_diffrn_orient_matrix_ub_12             0.506971E-1
_diffrn_orient_matrix_ub_13             -0.301864E-1
_diffrn_orient_matrix_ub_21             0.728537E-1
_diffrn_orient_matrix_ub_22             0.239694E-1
_diffrn_orient_matrix_ub_23             0.292073E-1
_diffrn_orient_matrix_ub_31             0.711231E-1
_diffrn_orient_matrix_ub_32             -0.394688E-1
_diffrn_orient_matrix_ub_33             -0.210365E-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         0.0342
_diffrn_reflns_av_unetI/netI            0.0298
_diffrn_reflns_number                   38644
_diffrn_reflns_limit_h_min              -15
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -23
_diffrn_reflns_limit_k_max              23
_diffrn_reflns_limit_l_min              -33
_diffrn_reflns_limit_l_max              33
_diffrn_reflns_theta_min                2.32
_diffrn_reflns_theta_max                33.96
_diffrn_reflns_theta_full               33.96
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.999
_reflns_number_total                    12126
_reflns_number_gt                       11004
_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)+(0.0458P)²+0.5641P] 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                12126
_refine_ls_number_parameters            362
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0406
_refine_ls_R_factor_gt                  0.0338
_refine_ls_wR_factor_ref                0.0862
_refine_ls_wR_factor_gt                 0.0832
_refine_ls_goodness_of_fit_ref          1.028
_refine_ls_restrained_S_all             1.028
_refine_ls_shift/su_max                 0.004
_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          -0.01(3)
_refine_diff_density_max                0.393
_refine_diff_density_min                -0.275
_refine_diff_density_rms                0.048
 
#----------------------------------------------------------------------------#
#                   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
S1 S -0.04414(3) 0.885731(18) 0.922118(12) 0.01722(5) Uani 1 1 d . . .
S1A S -0.03441(3) 0.381280(17) 0.897312(12) 0.01508(5) Uani 1 1 d . . .
O1 O 0.00005(9) 0.69597(6) 0.79923(4) 0.02249(17) Uani 1 1 d . . .
O2 O 0.11330(9) 0.61868(6) 0.93368(4) 0.02062(15) Uani 1 1 d . . .
O11 O 0.00333(11) 0.85529(6) 0.98252(4) 0.02453(19) Uani 1 1 d . . .
O11A O -0.12827(9) 0.37772(6) 0.94986(4) 0.02175(16) Uani 1 1 d . . .
O12 O -0.19121(10) 0.89637(6) 0.91388(5) 0.02762(19) Uani 1 1 d . . .
O12A O -0.09513(10) 0.38406(6) 0.83571(4) 0.02291(16) Uani 1 1 d . . .
N1 N 0.02072(10) 0.81611(6) 0.86513(4) 0.01515(16) Uani 1 1 d . . .
N1A N 0.07503(9) 0.47138(6) 0.90560(4) 0.01562(16) Uani 1 1 d . . .
C1 C 0.11238(12) 0.86468(7) 0.82034(5) 0.01639(18) Uani 1 1 d . . .
H1 H 0.0588 0.8802 0.7815 0.02 Uiso 1 1 calc R . .
C1A C 0.21668(11) 0.44328(7) 0.92370(5) 0.01596(17) Uani 1 1 d . . .
H1A H 0.2264 0.4451 0.9705 0.019 Uiso 1 1 calc R . .
C2 C 0.24952(13) 0.81678(9) 0.80198(6) 0.0236(2) Uani 1 1 d . . .
H2A H 0.2665 0.7618 0.8281 0.028 Uiso 1 1 calc R . .
H2B H 0.2498 0.799 0.7571 0.028 Uiso 1 1 calc R . .
C2A C 0.33676(12) 0.49742(8) 0.89291(6) 0.0214(2) Uani 1 1 d . . .
H2A1 H 0.302 0.5396 0.8601 0.026 Uiso 1 1 calc R . .
H2A2 H 0.3899 0.5328 0.9245 0.026 Uiso 1 1 calc R . .
C3 C 0.35731(13) 0.89251(10) 0.81546(6) 0.0250(2) Uani 1 1 d . . .
H3 H 0.4559 0.8708 0.8152 0.03 Uiso 1 1 calc R . .
C3A C 0.42526(13) 0.42015(8) 0.86442(6) 0.0219(2) Uani 1 1 d . . .
H3A H 0.4974 0.4417 0.834 0.026 Uiso 1 1 calc R . .
C4 C 0.32790(15) 0.97356(10) 0.77005(6) 0.0284(3) Uani 1 1 d . . .
H4A H 0.3095 0.9512 0.7269 0.034 Uiso 1 1 calc R . .
H4B H 0.4072 1.0168 0.769 0.034 Uiso 1 1 calc R . .
C4A C 0.48355(13) 0.36189(9) 0.91934(6) 0.0245(2) Uani 1 1 d . . .
H4A1 H 0.5194 0.4015 0.9535 0.029 Uiso 1 1 calc R . .
H4A2 H 0.559 0.3209 0.9048 0.029 Uiso 1 1 calc R . .
C5 C 0.19660(15) 1.01974(9) 0.79852(6) 0.0249(2) Uani 1 1 d . . .
H5A H 0.2174 1.0822 0.8141 0.03 Uiso 1 1 calc R . .
H5B H 0.1201 1.023 0.7675 0.03 Uiso 1 1 calc R . .
C5A C 0.35501(12) 0.30553(8) 0.94172(6) 0.0211(2) Uani 1 1 d . . .
H5A1 H 0.3688 0.2391 0.9346 0.025 Uiso 1 1 calc R . .
H5A2 H 0.3355 0.3163 0.9868 0.025 Uiso 1 1 calc R . .
C6 C 0.16093(12) 0.95418(7) 0.85289(5) 0.01684(19) Uani 1 1 d . . .
C6A C 0.23743(11) 0.34360(7) 0.89989(5) 0.01539(17) Uani 1 1 d . . .
C7 C 0.30750(13) 0.92994(8) 0.87952(5) 0.0202(2) Uani 1 1 d . . .
C7A C 0.31336(12) 0.35649(8) 0.83526(5) 0.01824(19) Uani 1 1 d . . .
C8 C 0.39054(16) 1.01342(10) 0.90231(7) 0.0301(3) Uani 1 1 d . . .
H8A H 0.3409 1.0429 0.9371 0.045 Uiso 1 1 calc R . .
H8B H 0.4013 1.0572 0.8677 0.045 Uiso 1 1 calc R . .
H8C H 0.4825 0.9935 0.9167 0.045 Uiso 1 1 calc R . .
C8A C 0.37251(15) 0.26685(9) 0.80829(6) 0.0261(2) Uani 1 1 d . . .
H8A1 H 0.2959 0.2262 0.7962 0.039 Uiso 1 1 calc R . .
H8A2 H 0.4299 0.2366 0.8402 0.039 Uiso 1 1 calc R . .
H8A3 H 0.4294 0.2806 0.7713 0.039 Uiso 1 1 calc R . .
C9 C 0.31063(15) 0.85913(9) 0.93304(6) 0.0270(2) Uani 1 1 d . . .
H9A H 0.4069 0.8407 0.9412 0.04 Uiso 1 1 calc R . .
H9B H 0.2561 0.8052 0.9209 0.04 Uiso 1 1 calc R . .
H9C H 0.2709 0.8863 0.9711 0.04 Uiso 1 1 calc R . .
C9A C 0.22775(14) 0.40088(9) 0.78250(5) 0.0245(2) Uani 1 1 d . . .
H9A1 H 0.2892 0.4168 0.7474 0.037 Uiso 1 1 calc R . .
H9A2 H 0.1827 0.4565 0.7984 0.037 Uiso 1 1 calc R . .
H9A3 H 0.1567 0.3576 0.768 0.037 Uiso 1 1 calc R . .
C10 C 0.04699(13) 0.98580(7) 0.89697(5) 0.01993(19) Uani 1 1 d . . .
H10A H -0.017 1.0282 0.875 0.024 Uiso 1 1 calc R . .
H10B H 0.0875 1.0182 0.9335 0.024 Uiso 1 1 calc R . .
C10A C 0.09765(12) 0.29483(7) 0.90340(6) 0.01823(19) Uani 1 1 d . . .
H10C H 0.0889 0.2615 0.9437 0.022 Uiso 1 1 calc R . .
H10D H 0.0887 0.2502 0.8686 0.022 Uiso 1 1 calc R . .
C11 C -0.03527(12) 0.73194(7) 0.84870(5) 0.01534(17) Uani 1 1 d . . .
C12 C -0.14120(11) 0.68753(7) 0.89181(5) 0.01528(17) Uani 1 1 d . . .
H12 H -0.1333 0.7144 0.9349 0.018 Uiso 1 1 calc R . .
C13 C -0.11509(11) 0.58415(7) 0.89469(5) 0.01752(18) Uani 1 1 d . . .
H13A H -0.1801 0.5562 0.9252 0.021 Uiso 1 1 calc R . .
H13B H -0.1342 0.557 0.853 0.021 Uiso 1 1 calc R . .
C14 C 0.03222(12) 0.56166(7) 0.91371(5) 0.01559(17) Uani 1 1 d . . .
C15 C -0.28806(12) 0.70564(8) 0.86542(6) 0.0217(2) Uani 1 1 d . . .
H15A H -0.2966 0.7713 0.8542 0.026 Uiso 1 1 calc R . .
H15B H -0.3013 0.6692 0.8266 0.026 Uiso 1 1 calc R . .
C16 C -0.40105(15) 0.68080(12) 0.91248(9) 0.0411(4) Uani 1 1 d . . .
H16A H -0.3929 0.6158 0.9237 0.062 Uiso 1 1 calc R . .
H16B H -0.4925 0.6921 0.8937 0.062 Uiso 1 1 calc R . .
H16C H -0.3905 0.7184 0.9503 0.062 Uiso 1 1 calc R . .
O100 O 0.11381(10) 0.64740(7) 0.67687(5) 0.02683(19) Uani 1 1 d . . .
C100 C 0.27479(13) 0.64115(9) 0.59146(6) 0.0255(2) Uani 1 1 d . . .
H10E H 0.2555 0.5759 0.5849 0.038 Uiso 1 1 calc R . .
H10F H 0.3708 0.6545 0.5791 0.038 Uiso 1 1 calc R . .
H10G H 0.211 0.6779 0.5659 0.038 Uiso 1 1 calc R . .
C101 C 0.25497(14) 0.66450(11) 0.65957(6) 0.0280(3) Uani 1 1 d . . .
H10H H 0.3179 0.6267 0.6857 0.034 Uiso 1 1 calc R . .
H10I H 0.2778 0.7299 0.6667 0.034 Uiso 1 1 calc R . .
H100 H 0.098(2) 0.6648(14) 0.7124(10) 0.038(5) Uiso 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
S1 O12 1.4341(10) . ?
S1 O11 1.4350(9) . ?
S1 N1 1.7005(9) . ?
S1 C10 1.7847(11) . ?
S1A O12A 1.4361(8) . ?
S1A O11A 1.4386(8) . ?
S1A N1A 1.6929(9) . ?
S1A C10A 1.7945(11) . ?
O1 C11 1.2244(13) . ?
O2 C14 1.2168(13) . ?
N1 C11 1.3853(14) . ?
N1 C1 1.4793(14) . ?
N1A C14 1.3902(13) . ?
N1A C1A 1.4743(14) . ?
C1 C2 1.5432(16) . ?
C1 C6 1.5498(15) . ?
C1 H1 1 . ?
C1A C2A 1.5451(15) . ?
C1A C6A 1.5522(15) . ?
C1A H1A 1 . ?
C2 C3 1.5418(17) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C2A C3A 1.5370(17) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3 C7 1.5451(16) . ?
C3 C4 1.553(2) . ?
C3 H3 1 . ?
C3A C4A 1.5501(18) . ?
C3A C7A 1.5512(18) . ?
C3A H3A 1 . ?
C4 C5 1.554(2) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C4A C5A 1.5595(17) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C5 C6 1.5399(16) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C5A C6A 1.5430(16) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6 C10 1.5147(16) . ?
C6 C7 1.5604(17) . ?
C6A C10A 1.5230(15) . ?
C6A C7A 1.5690(15) . ?
C7 C8 1.5347(17) . ?
C7 C9 1.5378(18) . ?
C7A C9A 1.5358(17) . ?
C7A C8A 1.5369(17) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C10A H10C 0.99 . ?
C10A H10D 0.99 . ?
C11 C12 1.5167(15) . ?
C12 C13 1.5297(15) . ?
C12 C15 1.5433(16) . ?
C12 H12 1 . ?
C13 C14 1.5100(15) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C15 C16 1.5220(19) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
O100 C101 1.4290(17) . ?
O100 H100 0.81(2) . ?
C100 C101 1.5016(18) . ?
C100 H10E 0.98 . ?
C100 H10F 0.98 . ?
C100 H10G 0.98 . ?
C101 H10H 0.99 . ?
C101 H10I 0.99 . ?
 
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 S1 O11 117.20(6) . . ?
O12 S1 N1 109.84(6) . . ?
O11 S1 N1 109.74(5) . . ?
O12 S1 C10 111.07(6) . . ?
O11 S1 C10 111.43(6) . . ?
N1 S1 C10 95.39(5) . . ?
O12A S1A O11A 117.11(5) . . ?
O12A S1A N1A 109.04(5) . . ?
O11A S1A N1A 109.72(5) . . ?
O12A S1A C10A 111.95(6) . . ?
O11A S1A C10A 111.28(5) . . ?
N1A S1A C10A 95.58(5) . . ?
C11 N1 C1 119.56(8) . . ?
C11 N1 S1 124.50(8) . . ?
C1 N1 S1 113.12(7) . . ?
C14 N1A C1A 120.30(9) . . ?
C14 N1A S1A 124.31(8) . . ?
C1A N1A S1A 112.73(7) . . ?
N1 C1 C2 117.14(10) . . ?
N1 C1 C6 107.14(8) . . ?
C2 C1 C6 103.69(9) . . ?
N1 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C6 C1 H1 109.5 . . ?
N1A C1A C2A 116.00(9) . . ?
N1A C1A C6A 107.09(8) . . ?
C2A C1A C6A 104.11(8) . . ?
N1A C1A H1A 109.8 . . ?
C2A C1A H1A 109.8 . . ?
C6A C1A H1A 109.8 . . ?
C3 C2 C1 101.76(9) . . ?
C3 C2 H2A 111.4 . . ?
C1 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C3A C2A C1A 101.94(9) . . ?
C3A C2A H2A1 111.4 . . ?
C1A C2A H2A1 111.4 . . ?
C3A C2A H2A2 111.4 . . ?
C1A C2A H2A2 111.4 . . ?
H2A1 C2A H2A2 109.2 . . ?
C2 C3 C7 102.05(10) . . ?
C2 C3 C4 107.87(11) . . ?
C7 C3 C4 102.94(10) . . ?
C2 C3 H3 114.2 . . ?
C7 C3 H3 114.2 . . ?
C4 C3 H3 114.2 . . ?
C2A C3A C4A 107.74(10) . . ?
C2A C3A C7A 102.25(9) . . ?
C4A C3A C7A 103.00(10) . . ?
C2A C3A H3A 114.2 . . ?
C4A C3A H3A 114.2 . . ?
C7A C3A H3A 114.2 . . ?
C3 C4 C5 103.59(10) . . ?
C3 C4 H4A 111 . . ?
C5 C4 H4A 111 . . ?
C3 C4 H4B 111 . . ?
C5 C4 H4B 111 . . ?
H4A C4 H4B 109 . . ?
C3A C4A C5A 103.44(10) . . ?
C3A C4A H4A1 111.1 . . ?
C5A C4A H4A1 111.1 . . ?
C3A C4A H4A2 111.1 . . ?
C5A C4A H4A2 111.1 . . ?
H4A1 C4A H4A2 109 . . ?
C6 C5 C4 101.85(10) . . ?
C6 C5 H5A 111.4 . . ?
C4 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
C4 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C6A C5A C4A 102.44(9) . . ?
C6A C5A H5A1 111.3 . . ?
C4A C5A H5A1 111.3 . . ?
C6A C5A H5A2 111.3 . . ?
C4A C5A H5A2 111.3 . . ?
H5A1 C5A H5A2 109.2 . . ?
C10 C6 C5 115.96(10) . . ?
C10 C6 C1 108.37(9) . . ?
C5 C6 C1 104.71(9) . . ?
C10 C6 C7 119.87(9) . . ?
C5 C6 C7 102.25(10) . . ?
C1 C6 C7 104.12(9) . . ?
C10A C6A C5A 116.80(9) . . ?
C10A C6A C1A 107.92(8) . . ?
C5A C6A C1A 104.05(9) . . ?
C10A C6A C7A 120.67(9) . . ?
C5A C6A C7A 102.00(9) . . ?
C1A C6A C7A 103.53(8) . . ?
C8 C7 C9 106.75(10) . . ?
C8 C7 C3 113.44(11) . . ?
C9 C7 C3 114.24(11) . . ?
C8 C7 C6 113.93(10) . . ?
C9 C7 C6 116.03(10) . . ?
C3 C7 C6 92.28(9) . . ?
C9A C7A C8A 106.49(10) . . ?
C9A C7A C3A 114.37(10) . . ?
C8A C7A C3A 113.67(10) . . ?
C9A C7A C6A 116.23(9) . . ?
C8A C7A C6A 113.45(9) . . ?
C3A C7A C6A 92.51(8) . . ?
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 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 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 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C6 C10 S1 107.00(7) . . ?
C6 C10 H10A 110.3 . . ?
S1 C10 H10A 110.3 . . ?
C6 C10 H10B 110.3 . . ?
S1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C6A C10A S1A 107.07(7) . . ?
C6A C10A H10C 110.3 . . ?
S1A C10A H10C 110.3 . . ?
C6A C10A H10D 110.3 . . ?
S1A C10A H10D 110.3 . . ?
H10C C10A H10D 108.6 . . ?
O1 C11 N1 119.26(10) . . ?
O1 C11 C12 121.60(10) . . ?
N1 C11 C12 119.13(9) . . ?
C11 C12 C13 109.55(9) . . ?
C11 C12 C15 108.77(9) . . ?
C13 C12 C15 109.49(9) . . ?
C11 C12 H12 109.7 . . ?
C13 C12 H12 109.7 . . ?
C15 C12 H12 109.7 . . ?
C14 C13 C12 112.27(9) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O2 C14 N1A 120.05(10) . . ?
O2 C14 C13 123.15(9) . . ?
N1A C14 C13 116.77(9) . . ?
C16 C15 C12 111.93(11) . . ?
C16 C15 H15A 109.2 . . ?
C12 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C12 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C101 O100 H100 111.4(15) . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
O100 C101 C100 109.27(11) . . ?
O100 C101 H10H 109.8 . . ?
C100 C101 H10H 109.8 . . ?
O100 C101 H10I 109.8 . . ?
C100 C101 H10I 109.8 . . ?
H10H C101 H10I 108.3 . . ?
 
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 S1 N1 C11 -48.77(10) . . . . ?
O11 S1 N1 C11 81.45(10) . . . . ?
C10 S1 N1 C11 -163.48(9) . . . . ?
O12 S1 N1 C1 112.01(8) . . . . ?
O11 S1 N1 C1 -117.77(8) . . . . ?
C10 S1 N1 C1 -2.69(9) . . . . ?
O12A S1A N1A C14 73.81(10) . . . . ?
O11A S1A N1A C14 -55.67(10) . . . . ?
C10A S1A N1A C14 -170.66(9) . . . . ?
O12A S1A N1A C1A -124.70(8) . . . . ?
O11A S1A N1A C1A 105.82(8) . . . . ?
C10A S1A N1A C1A -9.17(8) . . . . ?
C11 N1 C1 C2 -62.49(13) . . . . ?
S1 N1 C1 C2 135.68(8) . . . . ?
C11 N1 C1 C6 -178.37(9) . . . . ?
S1 N1 C1 C6 19.80(11) . . . . ?
C14 N1A C1A C2A -56.27(13) . . . . ?
S1A N1A C1A C2A 141.41(8) . . . . ?
C14 N1A C1A C6A -171.97(9) . . . . ?
S1A N1A C1A C6A 25.71(10) . . . . ?
N1 C1 C2 C3 -127.55(11) . . . . ?
C6 C1 C2 C3 -9.79(12) . . . . ?
N1A C1A C2A C3A -126.42(10) . . . . ?
C6A C1A C2A C3A -9.05(11) . . . . ?
C1 C2 C3 C7 43.79(12) . . . . ?
C1 C2 C3 C4 -64.23(12) . . . . ?
C1A C2A C3A C4A -65.09(12) . . . . ?
C1A C2A C3A C7A 43.03(11) . . . . ?
C2 C3 C4 C5 75.23(12) . . . . ?
C7 C3 C4 C5 -32.17(12) . . . . ?
C2A C3A C4A C5A 74.71(12) . . . . ?
C7A C3A C4A C5A -32.90(11) . . . . ?
C3 C4 C5 C6 -4.75(12) . . . . ?
C3A C4A C5A C6A -3.78(12) . . . . ?
C4 C5 C6 C10 172.10(10) . . . . ?
C4 C5 C6 C1 -68.54(11) . . . . ?
C4 C5 C6 C7 39.83(11) . . . . ?
N1 C1 C6 C10 -30.96(12) . . . . ?
C2 C1 C6 C10 -155.46(9) . . . . ?
N1 C1 C6 C5 -155.30(9) . . . . ?
C2 C1 C6 C5 80.19(11) . . . . ?
N1 C1 C6 C7 97.70(10) . . . . ?
C2 C1 C6 C7 -26.80(11) . . . . ?
C4A C5A C6A C10A 172.49(10) . . . . ?
C4A C5A C6A C1A -68.71(10) . . . . ?
C4A C5A C6A C7A 38.74(11) . . . . ?
N1A C1A C6A C10A -32.86(11) . . . . ?
C2A C1A C6A C10A -156.24(9) . . . . ?
N1A C1A C6A C5A -157.58(9) . . . . ?
C2A C1A C6A C5A 79.05(10) . . . . ?
N1A C1A C6A C7A 96.13(10) . . . . ?
C2A C1A C6A C7A -27.24(11) . . . . ?
C2 C3 C7 C8 -175.11(11) . . . . ?
C4 C3 C7 C8 -63.34(13) . . . . ?
C2 C3 C7 C9 62.23(13) . . . . ?
C4 C3 C7 C9 174.00(10) . . . . ?
C2 C3 C7 C6 -57.75(11) . . . . ?
C4 C3 C7 C6 54.02(10) . . . . ?
C10 C6 C7 C8 -70.66(13) . . . . ?
C5 C6 C7 C8 59.23(12) . . . . ?
C1 C6 C7 C8 168.05(10) . . . . ?
C10 C6 C7 C9 53.93(14) . . . . ?
C5 C6 C7 C9 -176.18(10) . . . . ?
C1 C6 C7 C9 -67.36(11) . . . . ?
C10 C6 C7 C3 172.39(10) . . . . ?
C5 C6 C7 C3 -57.71(10) . . . . ?
C1 C6 C7 C3 51.11(10) . . . . ?
C2A C3A C7A C9A 62.93(12) . . . . ?
C4A C3A C7A C9A 174.65(10) . . . . ?
C2A C3A C7A C8A -174.46(10) . . . . ?
C4A C3A C7A C8A -62.74(12) . . . . ?
C2A C3A C7A C6A -57.44(10) . . . . ?
C4A C3A C7A C6A 54.28(10) . . . . ?
C10A C6A C7A C9A 52.82(14) . . . . ?
C5A C6A C7A C9A -175.73(10) . . . . ?
C1A C6A C7A C9A -67.89(12) . . . . ?
C10A C6A C7A C8A -71.15(13) . . . . ?
C5A C6A C7A C8A 60.30(12) . . . . ?
C1A C6A C7A C8A 168.14(10) . . . . ?
C10A C6A C7A C3A 171.64(9) . . . . ?
C5A C6A C7A C3A -56.91(9) . . . . ?
C1A C6A C7A C3A 50.94(10) . . . . ?
C5 C6 C10 S1 146.22(9) . . . . ?
C1 C6 C10 S1 28.87(11) . . . . ?
C7 C6 C10 S1 -90.29(11) . . . . ?
O12 S1 C10 C6 -129.37(8) . . . . ?
O11 S1 C10 C6 97.98(9) . . . . ?
N1 S1 C10 C6 -15.69(9) . . . . ?
C5A C6A C10A S1A 142.97(8) . . . . ?
C1A C6A C10A S1A 26.27(10) . . . . ?
C7A C6A C10A S1A -92.26(10) . . . . ?
O12A S1A C10A C6A 102.47(8) . . . . ?
O11A S1A C10A C6A -124.36(8) . . . . ?
N1A S1A C10A C6A -10.66(8) . . . . ?
C1 N1 C11 O1 5.27(16) . . . . ?
S1 N1 C11 O1 164.91(9) . . . . ?
C1 N1 C11 C12 -173.44(9) . . . . ?
S1 N1 C11 C12 -13.81(14) . . . . ?
O1 C11 C12 C13 40.68(14) . . . . ?
N1 C11 C12 C13 -140.63(10) . . . . ?
O1 C11 C12 C15 -78.96(13) . . . . ?
N1 C11 C12 C15 99.72(11) . . . . ?
C11 C12 C13 C14 54.81(12) . . . . ?
C15 C12 C13 C14 174.01(9) . . . . ?
C1A N1A C14 O2 2.69(15) . . . . ?
S1A N1A C14 O2 162.86(9) . . . . ?
C1A N1A C14 C13 -179.24(9) . . . . ?
S1A N1A C14 C13 -19.06(13) . . . . ?
C12 C13 C14 O2 10.60(15) . . . . ?
C12 C13 C14 N1A -167.41(9) . . . . ?
C11 C12 C15 C16 -168.18(11) . . . . ?
C13 C12 C15 C16 72.14(14) . . . . ?
 
