#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2004-02-16 at 18:07:52
#  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  : ljf109 dreduc gaussian sortav struct
 
 
data_ljf109
 
_audit_creation_date                    2004-02-16T18:07:52-00:00
_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                'C28 H16 Cl2 O2 S, C4 H8 O2'
_chemical_formula_sum                   'C32 H24 Cl2 O4 S'
_chemical_formula_weight                575.47
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C 2/c'
_symmetry_space_group_name_Hall         '-C 2yc'
_symmetry_Int_Tables_number             15
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                          20.2438(3)
_cell_length_b                          14.3080(2)
_cell_length_c                          19.1313(3)
_cell_angle_alpha                       90
_cell_angle_beta                        105.6880(10)
_cell_angle_gamma                       90
_cell_volume                            5334.92(14)
_cell_formula_units_Z                   8
_cell_measurement_temperature           100(2)
_cell_measurement_reflns_used           7908
_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                   red
_exptl_crystal_size_max                 0.46
_exptl_crystal_size_mid                 0.31
_exptl_crystal_size_min                 0.3
_exptl_crystal_density_diffrn           1.433
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2384
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 0 0 0.129
-1 0 0 0.179
-1 -1 1 0.13
1 1 -1 0.13
1 -1 1 0.1
-1 1 -1 0.14
1 1 1 0.15
-1 -1 -1 0.15
-1 1 1 0.15
1 -1 -1 0.1
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.36
_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         0.89
_exptl_absorpt_correction_T_max         0.938
 
#----------------------------------------------------------------------------#
#                   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_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.150562E-1
_diffrn_orient_matrix_ub_12             0.244974E-1
_diffrn_orient_matrix_ub_13             0.421815E-1
_diffrn_orient_matrix_ub_21             0.488382E-1
_diffrn_orient_matrix_ub_22             0.135266E-1
_diffrn_orient_matrix_ub_23             0.264017E-1
_diffrn_orient_matrix_ub_31             -0.45559E-2
_diffrn_orient_matrix_ub_32             0.640442E-1
_diffrn_orient_matrix_ub_33             -0.21711E-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         0.0324
_diffrn_reflns_av_unetI/netI            0.0196
_diffrn_reflns_number                   46956
_diffrn_reflns_limit_h_min              -28
_diffrn_reflns_limit_h_max              28
_diffrn_reflns_limit_k_min              -20
_diffrn_reflns_limit_k_max              19
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.21
_diffrn_reflns_theta_max                30.04
_diffrn_reflns_theta_full               30.04
_diffrn_measured_fraction_theta_full
                                        0.998
_diffrn_measured_fraction_theta_max
                                        0.998
_reflns_number_total                    7807
_reflns_number_gt                       6885
_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.
;
_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)+(0.0377P)²+5.6181P] 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                7807
_refine_ls_number_parameters            352
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0385
_refine_ls_R_factor_gt                  0.0321
_refine_ls_wR_factor_ref                0.083
_refine_ls_wR_factor_gt                 0.0802
_refine_ls_goodness_of_fit_ref          1.025
_refine_ls_restrained_S_all             1.025
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.416
_refine_diff_density_min                -0.245
_refine_diff_density_rms                0.052
 
#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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 0.03380(5) 0.15127(8) 0.16218(6) 0.01557(19) Uani 1 1 d . . .
C3 C -0.02448(6) 0.20234(8) 0.14503(6) 0.01621(19) Uani 1 1 d . . .
H3 H -0.0646 0.1665 0.1247 0.019 Uiso 1 1 calc R . .
C4 C -0.03822(5) 0.30216(7) 0.15155(5) 0.01432(19) Uani 1 1 d . . .
C5 C 0.00994(5) 0.37717(7) 0.15548(5) 0.01343(18) Uani 1 1 d . . .
C6 C 0.08149(5) 0.36903(7) 0.15379(5) 0.01391(19) Uani 1 1 d . . .
H6 H 0.0993 0.4246 0.1386 0.017 Uiso 1 1 calc R . .
C7 C 0.12739(5) 0.29846(7) 0.16939(5) 0.01330(18) Uani 1 1 d . . .
C8 C -0.01202(5) 0.46821(8) 0.15945(5) 0.01483(19) Uani 1 1 d . . .
H8 H 0.0192 0.5178 0.1596 0.018 Uiso 1 1 calc R . .
C9 C -0.07917(6) 0.49052(8) 0.16329(5) 0.0160(2) Uani 1 1 d . . .
C10 C -0.09987(6) 0.58389(8) 0.17079(6) 0.0210(2) Uani 1 1 d . . .
H10 H -0.0685 0.6338 0.1727 0.025 Uiso 1 1 calc R . .
C11 C -0.16529(7) 0.60218(9) 0.17524(7) 0.0254(3) Uani 1 1 d . . .
H11 H -0.1788 0.6648 0.1804 0.03 Uiso 1 1 calc R . .
C12 C -0.21250(6) 0.52874(10) 0.17224(7) 0.0254(3) Uani 1 1 d . . .
H12 H -0.2575 0.5423 0.1756 0.03 Uiso 1 1 calc R . .
C13 C -0.19391(6) 0.43784(9) 0.16451(6) 0.0213(2) Uani 1 1 d . . .
H13 H -0.2261 0.3889 0.1622 0.026 Uiso 1 1 calc R . .
C14 C -0.12655(6) 0.41666(8) 0.15990(6) 0.0162(2) Uani 1 1 d . . .
C15 C -0.10474(6) 0.32387(8) 0.15209(6) 0.0164(2) Uani 1 1 d . . .
H15 H -0.1371 0.2746 0.147 0.02 Uiso 1 1 calc R . .
C16 C 0.02901(6) 0.04665(8) 0.16369(6) 0.0184(2) Uani 1 1 d . . .
C17 C -0.02933(6) -0.00465(7) 0.11412(6) 0.0171(2) Uani 1 1 d . . .
C18 C -0.05133(6) -0.08762(8) 0.13957(6) 0.0201(2) Uani 1 1 d . . .
H18 H -0.0313 -0.1069 0.1882 0.024 Uiso 1 1 calc R . .
C19 C -0.10184(6) -0.14180(8) 0.09458(7) 0.0202(2) Uani 1 1 d . . .
H19 H -0.1177 -0.197 0.1123 0.024 Uiso 1 1 calc R . .
C20 C -0.12894(6) -0.11399(8) 0.02288(6) 0.0182(2) Uani 1 1 d . . .
C21 C -0.10760(6) -0.03278(8) -0.00394(6) 0.0188(2) Uani 1 1 d . . .
H21 H -0.1264 -0.0153 -0.0532 0.023 Uiso 1 1 calc R . .
C22 C -0.05824(6) 0.02284(8) 0.04232(6) 0.0181(2) Uani 1 1 d . . .
H22 H -0.0442 0.0796 0.025 0.022 Uiso 1 1 calc R . .
C23 C 0.20122(5) 0.32069(7) 0.17755(5) 0.01390(19) Uani 1 1 d . . .
C24 C 0.22051(5) 0.40108(7) 0.13726(6) 0.01404(19) Uani 1 1 d . . .
C25 C 0.18639(6) 0.42025(8) 0.06483(6) 0.0160(2) Uani 1 1 d . . .
H25 H 0.1486 0.3826 0.0402 0.019 Uiso 1 1 calc R . .
C26 C 0.20743(6) 0.49397(8) 0.02868(6) 0.0173(2) Uani 1 1 d . . .
H26 H 0.1852 0.5061 -0.0209 0.021 Uiso 1 1 calc R . .
C27 C 0.26156(6) 0.54956(8) 0.06649(6) 0.0171(2) Uani 1 1 d . . .
C28 C 0.29642(6) 0.53194(8) 0.13838(6) 0.0181(2) Uani 1 1 d . . .
H28 H 0.3333 0.5709 0.1633 0.022 Uiso 1 1 calc R . .
C29 C 0.27633(5) 0.45637(8) 0.17318(6) 0.0166(2) Uani 1 1 d . . .
H29 H 0.3007 0.4421 0.2218 0.02 Uiso 1 1 calc R . .
Cl1 Cl -0.191760(15) -0.18281(2) -0.033600(16) 0.02395(7) Uani 1 1 d . . .
Cl2 Cl 0.285460(16) 0.64530(2) 0.022744(17) 0.02412(7) Uani 1 1 d . . .
O30 O 0.24565(4) 0.27449(6) 0.21983(4) 0.01924(16) Uani 1 1 d . . .
O31 O 0.07421(5) 0.00326(6) 0.20717(5) 0.0275(2) Uani 1 1 d . . .
S1 S 0.120404(13) 0.183308(18) 0.199673(14) 0.01573(6) Uani 1 1 d . . .
C33 C 0.48383(7) 0.21502(10) 0.46187(7) 0.0292(3) Uani 1 1 d . . .
H33A H 0.5128 0.2269 0.5117 0.035 Uiso 1 1 calc R . .
H33B H 0.5145 0.2055 0.43 0.035 Uiso 1 1 calc R . .
C34 C 0.44126(8) 0.12828(10) 0.46143(7) 0.0300(3) Uani 1 1 d . . .
H34A H 0.4719 0.0741 0.4782 0.036 Uiso 1 1 calc R . .
H34B H 0.4124 0.1366 0.4953 0.036 Uiso 1 1 calc R . .
C36 C 0.35457(7) 0.18894(9) 0.36632(7) 0.0272(3) Uani 1 1 d . . .
H36A H 0.3247 0.1983 0.3991 0.033 Uiso 1 1 calc R . .
H36B H 0.3248 0.177 0.3168 0.033 Uiso 1 1 calc R . .
C37 C 0.39688(8) 0.27558(10) 0.36596(8) 0.0331(3) Uani 1 1 d . . .
H37A H 0.4251 0.2673 0.3314 0.04 Uiso 1 1 calc R . .
H37B H 0.3661 0.3297 0.3497 0.04 Uiso 1 1 calc R . .
O32 O 0.44073(6) 0.29341(7) 0.43722(6) 0.0334(2) Uani 1 1 d . . .
O35 O 0.39862(5) 0.11047(6) 0.39031(5) 0.02682(19) 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 C3 1.3506(15) . ?
C2 C16 1.5008(15) . ?
C2 S1 1.7659(11) . ?
C3 C4 1.4669(15) . ?
C3 H3 0.95 . ?
C4 C15 1.3847(15) . ?
C4 C5 1.4381(15) . ?
C5 C8 1.3850(14) . ?
C5 C6 1.4623(14) . ?
C6 C7 1.3498(14) . ?
C6 H6 0.95 . ?
C7 C23 1.4943(14) . ?
C7 S1 1.7648(11) . ?
C8 C9 1.4175(15) . ?
C8 H8 0.95 . ?
C9 C14 1.4168(16) . ?
C9 C10 1.4188(15) . ?
C10 C11 1.3752(17) . ?
C10 H10 0.95 . ?
C11 C12 1.411(2) . ?
C11 H11 0.95 . ?
C12 C13 1.3730(18) . ?
C12 H12 0.95 . ?
C13 C14 1.4227(15) . ?
C13 H13 0.95 . ?
C14 C15 1.4197(15) . ?
C15 H15 0.95 . ?
C16 O31 1.2260(14) . ?
C16 C17 1.4924(16) . ?
C17 C22 1.3962(15) . ?
C17 C18 1.4007(15) . ?
C18 C19 1.3824(16) . ?
C18 H18 0.95 . ?
C19 C20 1.3906(16) . ?
C19 H19 0.95 . ?
C20 C21 1.3858(16) . ?
C20 Cl1 1.7352(11) . ?
C21 C22 1.3917(16) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 O30 1.2275(13) . ?
C23 C24 1.4942(15) . ?
C24 C25 1.3981(14) . ?
C24 C29 1.3983(15) . ?
C25 C26 1.3898(15) . ?
C25 H25 0.95 . ?
C26 C27 1.3884(16) . ?
C26 H26 0.95 . ?
C27 C28 1.3887(16) . ?
C27 Cl2 1.7407(11) . ?
C28 C29 1.3871(16) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C33 O32 1.4209(18) . ?
C33 C34 1.5097(19) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 O35 1.4234(15) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C36 O35 1.4301(16) . ?
C36 C37 1.5078(19) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 O32 1.4342(18) . ?
C37 H37A 0.99 . ?
C37 H37B 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
C3 C2 C16 119.18(10) . . ?
C3 C2 S1 131.63(9) . . ?
C16 C2 S1 108.26(8) . . ?
C2 C3 C4 132.80(10) . . ?
C2 C3 H3 113.6 . . ?
C4 C3 H3 113.6 . . ?
C15 C4 C5 118.62(10) . . ?
C15 C4 C3 115.23(10) . . ?
C5 C4 C3 126.13(9) . . ?
C8 C5 C4 118.79(10) . . ?
C8 C5 C6 114.24(9) . . ?
C4 C5 C6 126.94(9) . . ?
C7 C6 C5 132.96(10) . . ?
C7 C6 H6 113.5 . . ?
C5 C6 H6 113.5 . . ?
C6 C7 C23 118.24(9) . . ?
C6 C7 S1 131.26(8) . . ?
C23 C7 S1 109.34(7) . . ?
C5 C8 C9 122.76(10) . . ?
C5 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C14 C9 C8 118.45(10) . . ?
C14 C9 C10 119.48(10) . . ?
C8 C9 C10 122.07(11) . . ?
C11 C10 C9 120.08(12) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C10 C11 C12 120.58(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.50(11) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.24(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C15 118.45(10) . . ?
C9 C14 C13 119.12(10) . . ?
C15 C14 C13 122.43(11) . . ?
C4 C15 C14 122.78(10) . . ?
C4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
O31 C16 C17 119.95(10) . . ?
O31 C16 C2 118.55(10) . . ?
C17 C16 C2 121.50(9) . . ?
C22 C17 C18 119.51(10) . . ?
C22 C17 C16 122.40(10) . . ?
C18 C17 C16 117.86(10) . . ?
C19 C18 C17 120.67(11) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 118.80(10) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.72(10) . . ?
C21 C20 Cl1 119.64(9) . . ?
C19 C20 Cl1 118.63(9) . . ?
C20 C21 C22 119.08(10) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C17 120.17(10) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
O30 C23 C24 120.49(10) . . ?
O30 C23 C7 119.22(10) . . ?
C24 C23 C7 120.23(9) . . ?
C25 C24 C29 119.55(10) . . ?
C25 C24 C23 122.30(9) . . ?
C29 C24 C23 118.11(9) . . ?
C26 C25 C24 120.41(10) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 118.72(10) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 122.01(10) . . ?
C26 C27 Cl2 118.89(9) . . ?
C28 C27 Cl2 119.09(9) . . ?
C29 C28 C27 118.71(10) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C24 120.53(10) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C7 S1 C2 105.54(5) . . ?
O32 C33 C34 110.41(11) . . ?
O32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O35 C34 C33 110.51(10) . . ?
O35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
O35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O35 C36 C37 109.96(11) . . ?
O35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
O35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O32 C37 C36 110.38(11) . . ?
O32 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
O32 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C33 O32 C37 109.99(10) . . ?
C34 O35 C36 109.30(10) . . ?
 
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
C16 C2 C3 C4 166.74(11) . . . . ?
S1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C15 -158.44(12) . . . . ?
C2 C3 C4 C5 23.17(19) . . . . ?
C15 C4 C5 C8 -0.18(14) . . . . ?
C3 C4 C5 C8 178.16(10) . . . . ?
C15 C4 C5 C6 -178.34(10) . . . . ?
C3 C4 C5 C6 0.00(17) . . . . ?
C8 C5 C6 C7 159.12(11) . . . . ?
C4 C5 C6 C7 -22.65(18) . . . . ?
C5 C6 C7 C23 -166.55(10) . . . . ?
C5 C6 C7 S1 -0.37(18) . . . . ?
C4 C5 C8 C9 3.09(15) . . . . ?
C6 C5 C8 C9 -178.52(9) . . . . ?
C5 C8 C9 C14 -2.67(15) . . . . ?
C5 C8 C9 C10 176.96(10) . . . . ?
C14 C9 C10 C11 0.47(16) . . . . ?
C8 C9 C10 C11 -179.16(10) . . . . ?
C9 C10 C11 C12 -0.16(18) . . . . ?
C10 C11 C12 C13 -0.28(18) . . . . ?
C11 C12 C13 C14 0.40(18) . . . . ?
C8 C9 C14 C15 -0.62(14) . . . . ?
C10 C9 C14 C15 179.74(10) . . . . ?
C8 C9 C14 C13 179.29(10) . . . . ?
C10 C9 C14 C13 -0.35(15) . . . . ?
C12 C13 C14 C9 -0.08(16) . . . . ?
C12 C13 C14 C15 179.82(11) . . . . ?
C5 C4 C15 C14 -3.14(15) . . . . ?
C3 C4 C15 C14 178.34(10) . . . . ?
C9 C14 C15 C4 3.54(15) . . . . ?
C13 C14 C15 C4 -176.36(10) . . . . ?
C3 C2 C16 O31 -147.73(12) . . . . ?
S1 C2 C16 O31 22.49(14) . . . . ?
C3 C2 C16 C17 31.88(16) . . . . ?
S1 C2 C16 C17 -157.90(9) . . . . ?
O31 C16 C17 C22 -142.46(12) . . . . ?
C2 C16 C17 C22 37.94(16) . . . . ?
O31 C16 C17 C18 32.06(16) . . . . ?
C2 C16 C17 C18 -147.54(11) . . . . ?
C22 C17 C18 C19 -0.74(17) . . . . ?
C16 C17 C18 C19 -175.43(11) . . . . ?
C17 C18 C19 C20 1.98(18) . . . . ?
C18 C19 C20 C21 -1.29(17) . . . . ?
C18 C19 C20 Cl1 179.41(9) . . . . ?
C19 C20 C21 C22 -0.65(17) . . . . ?
Cl1 C20 C21 C22 178.65(9) . . . . ?
C20 C21 C22 C17 1.90(17) . . . . ?
C18 C17 C22 C21 -1.23(17) . . . . ?
C16 C17 C22 C21 173.21(10) . . . . ?
C6 C7 C23 O30 148.49(10) . . . . ?
S1 C7 C23 O30 -20.53(12) . . . . ?
C6 C7 C23 C24 -28.68(14) . . . . ?
S1 C7 C23 C24 162.30(8) . . . . ?
O30 C23 C24 C25 140.89(11) . . . . ?
C7 C23 C24 C25 -41.98(14) . . . . ?
O30 C23 C24 C29 -36.74(15) . . . . ?
C7 C23 C24 C29 140.39(10) . . . . ?
C29 C24 C25 C26 -0.31(16) . . . . ?
C23 C24 C25 C26 -177.91(10) . . . . ?
C24 C25 C26 C27 -1.81(16) . . . . ?
C25 C26 C27 C28 1.98(17) . . . . ?
C25 C26 C27 Cl2 -176.98(8) . . . . ?
C26 C27 C28 C29 0.02(17) . . . . ?
Cl2 C27 C28 C29 178.99(8) . . . . ?
C27 C28 C29 C24 -2.21(16) . . . . ?
C25 C24 C29 C28 2.37(16) . . . . ?
C23 C24 C29 C28 -179.93(10) . . . . ?
C6 C7 S1 C2 31.00(12) . . . . ?
C23 C7 S1 C2 -161.89(7) . . . . ?
C3 C2 S1 C7 -30.49(12) . . . . ?
C16 C2 S1 C7 160.96(7) . . . . ?
O32 C33 C34 O35 58.60(15) . . . . ?
O35 C36 C37 O32 -58.81(15) . . . . ?
C34 C33 O32 C37 -57.25(14) . . . . ?
C36 C37 O32 C33 57.68(15) . . . . ?
C33 C34 O35 C36 -59.10(15) . . . . ?
C37 C36 O35 C34 59.21(14) . . . . ?
 
