
data_global



# Attachment 'cd212272.cif'


data_cd212272
#TrackingRef 'cd212272.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N O2 S'
_chemical_formula_weight         427.54

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 0.0000 0.0000 '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 0.0060 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8350(9)
_cell_length_b                   11.3859(11)
_cell_length_c                   20.5315(18)
_cell_angle_alpha                95.285(2)
_cell_angle_beta                 90.429(2)
_cell_angle_gamma                103.410(2)
_cell_volume                     2225.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3705
_cell_measurement_theta_min      4.364
_cell_measurement_theta_max      53.769

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.37532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13604
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8721
_reflns_number_gt                6707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0743P)²+0.4179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0141(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8721
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.12430(5) 0.24716(5) 0.22940(2) 0.04296(16) Uani 1 1 d . . .
S1' S 0.09357(6) 0.25825(6) 0.74944(3) 0.04812(17) Uani 1 1 d . . .
N1 N 0.09870(16) 0.26460(14) 0.30836(8) 0.0383(4) Uani 1 1 d . . .
N1' N 0.08555(16) 0.26365(15) 0.82922(8) 0.0394(4) Uani 1 1 d . . .
O1 O 0.03492(16) 0.13348(15) 0.20617(8) 0.0600(4) Uani 1 1 d . . .
O2 O 0.10988(17) 0.35494(15) 0.20309(7) 0.0546(4) Uani 1 1 d . . .
O1' O -0.01739(16) 0.16006(18) 0.72434(8) 0.0709(5) Uani 1 1 d . . .
O2' O 0.09987(19) 0.37784(17) 0.73271(8) 0.0695(5) Uani 1 1 d . . .
C1 C 0.0859(2) 0.15965(19) 0.34630(11) 0.0444(5) Uani 1 1 d . . .
H1A H 0.0521 0.0859 0.3176 0.053 Uiso 1 1 calc R . .
H1B H 0.0175 0.1631 0.3798 0.053 Uiso 1 1 calc R . .
C2 C 0.2238(2) 0.15507(18) 0.37859(10) 0.0392(4) Uani 1 1 d . . .
H2 H 0.2836 0.1176 0.3495 0.047 Uiso 1 1 calc R . .
C3 C 0.2045(2) 0.1034(2) 0.44399(11) 0.0488(5) Uani 1 1 d . . .
C4 C 0.1626(3) -0.0079(2) 0.46110(15) 0.0694(7) Uani 1 1 d . . .
H4A H 0.1587 -0.0213 0.5051 0.083 Uiso 1 1 calc R . .
H4B H 0.1370 -0.0730 0.4291 0.083 Uiso 1 1 calc R . .
C5 C 0.2519(2) 0.2255(2) 0.47965(10) 0.0487(5) Uani 1 1 d . . .
C6 C 0.1741(3) 0.2775(3) 0.53360(12) 0.0734(8) Uani 1 1 d . . .
H6A H 0.1643 0.3600 0.5320 0.088 Uiso 1 1 calc R . .
H6B H 0.0954 0.2232 0.5515 0.088 Uiso 1 1 calc R . .
C7 C 0.3155(3) 0.2592(3) 0.54653(12) 0.0764(8) Uani 1 1 d . . .
H7A H 0.3231 0.1940 0.5726 0.092 Uiso 1 1 calc R . .
H7B H 0.3920 0.3307 0.5532 0.092 Uiso 1 1 calc R . .
C8 C 0.30195(19) 0.28091(18) 0.41457(9) 0.0367(4) Uani 1 1 d . . .
C9 C 0.2448(2) 0.38657(18) 0.39855(9) 0.0367(4) Uani 1 1 d . . .
C10 C 0.2816(2) 0.4964(2) 0.43732(10) 0.0486(5) Uani 1 1 d . . .
H10 H 0.3435 0.5038 0.4728 0.058 Uiso 1 1 calc R . .
C11 C 0.2294(3) 0.5947(2) 0.42491(12) 0.0585(6) Uani 1 1 d . . .
H11 H 0.2564 0.6673 0.4515 0.070 Uiso 1 1 calc R . .
C12 C 0.1369(3) 0.5846(2) 0.37291(12) 0.0553(6) Uani 1 1 d . . .
H12 H 0.1012 0.6505 0.3642 0.066 Uiso 1 1 calc R . .
C13 C 0.0974(2) 0.4773(2) 0.33392(11) 0.0457(5) Uani 1 1 d . . .
H13 H 0.0343 0.4705 0.2991 0.055 Uiso 1 1 calc R . .
C14 C 0.15122(19) 0.37887(18) 0.34618(9) 0.0354(4) Uani 1 1 d . . .
C15 C 0.4598(2) 0.30100(19) 0.40739(9) 0.0397(5) Uani 1 1 d . . .
C16 C 0.5280(2) 0.2153(2) 0.42719(12) 0.0562(6) Uani 1 1 d . . .
H16 H 0.4775 0.1485 0.4465 0.067 Uiso 1 1 calc R . .
C17 C 0.6695(3) 0.2279(3) 0.41861(14) 0.0675(7) Uani 1 1 d . . .
H17 H 0.7127 0.1690 0.4315 0.081 Uiso 1 1 calc R . .
C18 C 0.7467(3) 0.3257(3) 0.39142(13) 0.0668(7) Uani 1 1 d . . .
H18 H 0.8421 0.3337 0.3862 0.080 Uiso 1 1 calc R . .
C19 C 0.6830(2) 0.4116(3) 0.37194(12) 0.0627(7) Uani 1 1 d . . .
H19 H 0.7351 0.4787 0.3534 0.075 Uiso 1 1 calc R . .
C20 C 0.5399(2) 0.3988(2) 0.37980(10) 0.0486(5) Uani 1 1 d . . .
H20 H 0.4975 0.4577 0.3661 0.058 Uiso 1 1 calc R . .
C21 C 0.2981(2) 0.23488(19) 0.21945(9) 0.0403(5) Uani 1 1 d . . .
C22 C 0.3282(2) 0.1220(2) 0.21516(10) 0.0480(5) Uani 1 1 d . . .
H22 H 0.2568 0.0525 0.2157 0.058 Uiso 1 1 calc R . .
C23 C 0.4647(3) 0.1136(2) 0.21004(11) 0.0528(6) Uani 1 1 d . . .
H23 H 0.4850 0.0375 0.2069 0.063 Uiso 1 1 calc R . .
C24 C 0.5726(2) 0.2153(2) 0.20938(11) 0.0525(6) Uani 1 1 d . . .
C25 C 0.5398(2) 0.3271(2) 0.21210(12) 0.0552(6) Uani 1 1 d . . .
H25 H 0.6111 0.3965 0.2104 0.066 Uiso 1 1 calc R . .
C26 C 0.4036(2) 0.3379(2) 0.21724(11) 0.0498(5) Uani 1 1 d . . .
H26 H 0.3830 0.4139 0.2192 0.060 Uiso 1 1 calc R . .
C27 C 0.7230(3) 0.2054(3) 0.20682(16) 0.0800(9) Uani 1 1 d . . .
H27A H 0.7488 0.1773 0.2467 0.120 Uiso 1 1 calc R . .
H27B H 0.7824 0.2836 0.2016 0.120 Uiso 1 1 calc R . .
H27C H 0.7334 0.1491 0.1705 0.120 Uiso 1 1 calc R . .
C1' C 0.0711(2) 0.15105(19) 0.86062(10) 0.0425(5) Uani 1 1 d . . .
H1'1 H 0.0252 0.0829 0.8301 0.051 Uiso 1 1 calc R . .
H1'2 H 0.0126 0.1535 0.8983 0.051 Uiso 1 1 calc R . .
C2' C 0.21192(19) 0.13250(18) 0.88232(9) 0.0376(4) Uani 1 1 d . . .
H2' H 0.2605 0.0972 0.8469 0.045 Uiso 1 1 calc R . .
C3' C 0.2070(2) 0.0687(2) 0.94378(11) 0.0486(5) Uani 1 1 d . . .
C4' C 0.1612(3) -0.0444(3) 0.95566(14) 0.0739(8) Uani 1 1 d . . .
H4'1 H 0.1686 -0.0665 0.9978 0.089 Uiso 1 1 calc R . .
H4'2 H 0.1212 -0.1028 0.9220 0.089 Uiso 1 1 calc R . .
C5' C 0.2743(2) 0.1830(2) 0.98292(10) 0.0506(6) Uani 1 1 d . . .
C6' C 0.2206(3) 0.2274(3) 1.04718(12) 0.0823(9) Uani 1 1 d . . .
H6'1 H 0.2160 0.3119 1.0535 0.099 Uiso 1 1 calc R . .
H6'2 H 0.1469 0.1717 1.0674 0.099 Uiso 1 1 calc R . .
C7' C 0.3615(3) 0.2002(3) 1.04468(12) 0.0864(10) Uani 1 1 d . . .
H7'1 H 0.3733 0.1281 1.0636 0.104 Uiso 1 1 calc R . .
H7'2 H 0.4424 0.2682 1.0497 0.104 Uiso 1 1 calc R . .
C8' C 0.30599(19) 0.25044(19) 0.92026(9) 0.0380(4) Uani 1 1 d . . .
C9' C 0.25154(19) 0.36300(19) 0.91737(10) 0.0419(5) Uani 1 1 d . . .
C10' C 0.2997(2) 0.4637(2) 0.96200(12) 0.0598(6) Uani 1 1 d . . .
H10' H 0.3671 0.4609 0.9935 0.072 Uiso 1 1 calc R . .
C11' C 0.2510(3) 0.5674(2) 0.96119(15) 0.0728(8) Uani 1 1 d . . .
H11' H 0.2852 0.6334 0.9918 0.087 Uiso 1 1 calc R . .
C12' C 0.1513(3) 0.5728(2) 0.91489(15) 0.0691(7) Uani 1 1 d . . .
H12' H 0.1188 0.6431 0.9139 0.083 Uiso 1 1 calc R . .
C13' C 0.0996(2) 0.4746(2) 0.87002(12) 0.0536(6) Uani 1 1 d . . .
H13' H 0.0312 0.4780 0.8392 0.064 Uiso 1 1 calc R . .
C14' C 0.14998(19) 0.37001(19) 0.87104(10) 0.0405(5) Uani 1 1 d . . .
C15' C 0.45900(19) 0.26785(19) 0.90155(9) 0.0383(5) Uani 1 1 d . . .
C16' C 0.5243(2) 0.1724(2) 0.90497(12) 0.0523(6) Uani 1 1 d . . .
H16' H 0.4755 0.1008 0.9205 0.063 Uiso 1 1 calc R . .
C17' C 0.6600(2) 0.1820(2) 0.88571(13) 0.0616(7) Uani 1 1 d . . .
H17' H 0.7009 0.1165 0.8877 0.074 Uiso 1 1 calc R . .
C18' C 0.7351(2) 0.2865(3) 0.86369(13) 0.0643(7) Uani 1 1 d . . .
H18' H 0.8266 0.2926 0.8507 0.077 Uiso 1 1 calc R . .
C19' C 0.6734(2) 0.3823(3) 0.86104(13) 0.0623(7) Uani 1 1 d . . .
H19' H 0.7241 0.4545 0.8468 0.075 Uiso 1 1 calc R . .
C20' C 0.5359(2) 0.3726(2) 0.87936(11) 0.0485(5) Uani 1 1 d . . .
H20' H 0.4952 0.4381 0.8766 0.058 Uiso 1 1 calc R . .
C21' C 0.2504(2) 0.22093(19) 0.72619(9) 0.0381(4) Uani 1 1 d . . .
C22' C 0.2543(2) 0.1022(2) 0.70949(11) 0.0490(5) Uani 1 1 d . . .
H22' H 0.1733 0.0409 0.7100 0.059 Uiso 1 1 calc R . .
C23' C 0.3792(3) 0.0745(2) 0.69199(11) 0.0540(6) Uani 1 1 d . . .
H23' H 0.3814 -0.0060 0.6806 0.065 Uiso 1 1 calc R . .
C24' C 0.5001(2) 0.1631(2) 0.69105(11) 0.0501(6) Uani 1 1 d . . .
C25' C 0.4942(2) 0.2818(2) 0.70784(11) 0.0535(6) Uani 1 1 d . . .
H25' H 0.5753 0.3429 0.7074 0.064 Uiso 1 1 calc R . .
C26' C 0.3710(2) 0.3116(2) 0.72527(10) 0.0475(5) Uani 1 1 d . . .
H26' H 0.3688 0.3922 0.7364 0.057 Uiso 1 1 calc R . .
C27' C 0.6352(3) 0.1318(3) 0.67225(17) 0.0870(10) Uani 1 1 d . . .
H27D H 0.6618 0.1600 0.6305 0.131 Uiso 1 1 calc R . .
H27E H 0.6238 0.0454 0.6696 0.131 Uiso 1 1 calc R . .
H27F H 0.7067 0.1700 0.7046 0.131 Uiso 1 1 calc R . .


_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 O2 1.4211(16) . ?
S1 O1 1.4240(16) . ?
S1 N1 1.6434(17) . ?
S1 C21 1.759(2) . ?
S1' O2' 1.4224(18) . ?
S1' O1' 1.4234(18) . ?
S1' N1' 1.6367(17) . ?
S1' C21' 1.751(2) . ?
N1 C14 1.435(2) . ?
N1 C1 1.468(3) . ?
N1' C14' 1.432(3) . ?
N1' C1' 1.466(3) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.511(3) . ?
C2 C8 1.573(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.319(3) . ?
C3 C5 1.481(3) . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
C5 C7 1.484(3) . ?
C5 C6 1.505(3) . ?
C5 C8 1.564(3) . ?
C6 C7 1.479(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.502(3) . ?
C8 C15 1.526(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.393(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C15 C20 1.378(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.378(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.373(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(3) . ?
C24 C27 1.510(3) . ?
C25 C26 1.378(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1' C2' 1.518(3) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C2' C3' 1.509(3) . ?
C2' C8' 1.577(3) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.308(3) . ?
C3' C5' 1.476(3) . ?
C4' H4'1 0.9300 . ?
C4' H4'2 0.9300 . ?
C5' C7' 1.497(3) . ?
C5' C6' 1.512(3) . ?
C5' C8' 1.555(3) . ?
C6' C7' 1.489(4) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' C9' 1.505(3) . ?
C8' C15' 1.528(3) . ?
C9' C10' 1.388(3) . ?
C9' C14' 1.395(3) . ?
C10' C11' 1.374(4) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.376(4) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.378(4) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.394(3) . ?
C13' H13' 0.9300 . ?
C15' C20' 1.375(3) . ?
C15' C16' 1.391(3) . ?
C16' C17' 1.377(3) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.365(4) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.371(4) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.389(3) . ?
C19' H19' 0.9300 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.373(3) . ?
C21' C26' 1.382(3) . ?
C22' C23' 1.380(3) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.371(3) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.379(3) . ?
C24' C27' 1.498(3) . ?
C25' C26' 1.373(3) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?

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
O2 S1 O1 120.04(10) . . ?
O2 S1 N1 107.20(9) . . ?
O1 S1 N1 105.67(9) . . ?
O2 S1 C21 107.99(10) . . ?
O1 S1 C21 107.79(10) . . ?
N1 S1 C21 107.57(9) . . ?
O2' S1' O1' 120.43(11) . . ?
O2' S1' N1' 106.57(10) . . ?
O1' S1' N1' 106.12(10) . . ?
O2' S1' C21' 107.51(10) . . ?
O1' S1' C21' 107.21(10) . . ?
N1' S1' C21' 108.56(8) . . ?
C14 N1 C1 113.62(16) . . ?
C14 N1 S1 121.33(13) . . ?
C1 N1 S1 118.76(14) . . ?
C14' N1' C1' 113.41(16) . . ?
C14' N1' S1' 122.21(14) . . ?
C1' N1' S1' 118.88(14) . . ?
N1 C1 C2 112.46(16) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 112.44(17) . . ?
C3 C2 C8 89.35(16) . . ?
C1 C2 C8 112.67(16) . . ?
C3 C2 H2 113.4 . . ?
C1 C2 H2 113.4 . . ?
C8 C2 H2 113.4 . . ?
C4 C3 C5 135.2(2) . . ?
C4 C3 C2 133.2(2) . . ?
C5 C3 C2 91.67(16) . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C3 C5 C7 128.8(2) . . ?
C3 C5 C6 125.0(2) . . ?
C7 C5 C6 59.28(18) . . ?
C3 C5 C8 90.80(16) . . ?
C7 C5 C8 128.7(2) . . ?
C6 C5 C8 127.8(2) . . ?
C7 C6 C5 59.65(17) . . ?
C7 C6 H6A 117.8 . . ?
C5 C6 H6A 117.8 . . ?
C7 C6 H6B 117.8 . . ?
C5 C6 H6B 117.8 . . ?
H6A C6 H6B 114.9 . . ?
C6 C7 C5 61.07(17) . . ?
C6 C7 H7A 117.7 . . ?
C5 C7 H7A 117.7 . . ?
C6 C7 H7B 117.7 . . ?
C5 C7 H7B 117.7 . . ?
H7A C7 H7B 114.8 . . ?
C9 C8 C15 113.82(16) . . ?
C9 C8 C5 116.01(16) . . ?
C15 C8 C5 112.26(16) . . ?
C9 C8 C2 114.71(15) . . ?
C15 C8 C2 110.78(16) . . ?
C5 C8 C2 86.33(15) . . ?
C10 C9 C14 117.22(18) . . ?
C10 C9 C8 120.38(17) . . ?
C14 C9 C8 122.38(17) . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.84(18) . . ?
C13 C14 N1 119.13(17) . . ?
C9 C14 N1 119.74(17) . . ?
C20 C15 C16 117.1(2) . . ?
C20 C15 C8 123.27(19) . . ?
C16 C15 C8 119.55(18) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.5(2) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C26 C21 C22 120.5(2) . . ?
C26 C21 S1 119.93(16) . . ?
C22 C21 S1 119.59(17) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 118.2(2) . . ?
C23 C24 C27 121.1(2) . . ?
C25 C24 C27 120.6(2) . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1' C1' C2' 111.75(16) . . ?
N1' C1' H1'1 109.3 . . ?
C2' C1' H1'1 109.3 . . ?
N1' C1' H1'2 109.3 . . ?
C2' C1' H1'2 109.3 . . ?
H1'1 C1' H1'2 107.9 . . ?
C3' C2' C1' 113.73(17) . . ?
C3' C2' C8' 89.50(15) . . ?
C1' C2' C8' 112.28(16) . . ?
C3' C2' H2' 113.1 . . ?
C1' C2' H2' 113.1 . . ?
C8' C2' H2' 113.1 . . ?
C4' C3' C5' 135.5(2) . . ?
C4' C3' C2' 133.0(2) . . ?
C5' C3' C2' 91.51(17) . . ?
C3' C4' H4'1 120.0 . . ?
C3' C4' H4'2 120.0 . . ?
H4'1 C4' H4'2 120.0 . . ?
C3' C5' C7' 128.5(2) . . ?
C3' C5' C6' 124.1(2) . . ?
C7' C5' C6' 59.31(18) . . ?
C3' C5' C8' 91.55(16) . . ?
C7' C5' C8' 128.3(2) . . ?
C6' C5' C8' 128.3(2) . . ?
C7' C6' C5' 59.84(17) . . ?
C7' C6' H6'1 117.8 . . ?
C5' C6' H6'1 117.8 . . ?
C7' C6' H6'2 117.8 . . ?
C5' C6' H6'2 117.8 . . ?
H6'1 C6' H6'2 114.9 . . ?
C6' C7' C5' 60.85(17) . . ?
C6' C7' H7'1 117.7 . . ?
C5' C7' H7'1 117.7 . . ?
C6' C7' H7'2 117.7 . . ?
C5' C7' H7'2 117.7 . . ?
H7'1 C7' H7'2 114.8 . . ?
C9' C8' C15' 113.20(17) . . ?
C9' C8' C5' 116.59(17) . . ?
C15' C8' C5' 112.22(16) . . ?
C9' C8' C2' 114.66(15) . . ?
C15' C8' C2' 111.29(15) . . ?
C5' C8' C2' 86.10(15) . . ?
C10' C9' C14' 117.4(2) . . ?
C10' C9' C8' 120.7(2) . . ?
C14' C9' C8' 121.89(18) . . ?
C11' C10' C9' 122.1(2) . . ?
C11' C10' H10' 118.9 . . ?
C9' C10' H10' 118.9 . . ?
C10' C11' C12' 119.6(2) . . ?
C10' C11' H11' 120.2 . . ?
C12' C11' H11' 120.2 . . ?
C11' C12' C13' 120.2(2) . . ?
C11' C12' H12' 119.9 . . ?
C13' C12' H12' 119.9 . . ?
C12' C13' C14' 119.8(2) . . ?
C12' C13' H13' 120.1 . . ?
C14' C13' H13' 120.1 . . ?
C13' C14' C9' 120.8(2) . . ?
C13' C14' N1' 119.60(19) . . ?
C9' C14' N1' 119.18(19) . . ?
C20' C15' C16' 117.47(19) . . ?
C20' C15' C8' 123.38(19) . . ?
C16' C15' C8' 119.12(18) . . ?
C17' C16' C15' 121.1(2) . . ?
C17' C16' H16' 119.4 . . ?
C15' C16' H16' 119.4 . . ?
C18' C17' C16' 120.8(2) . . ?
C18' C17' H17' 119.6 . . ?
C16' C17' H17' 119.6 . . ?
C17' C18' C19' 118.9(2) . . ?
C17' C18' H18' 120.5 . . ?
C19' C18' H18' 120.5 . . ?
C18' C19' C20' 120.6(2) . . ?
C18' C19' H19' 119.7 . . ?
C20' C19' H19' 119.7 . . ?
C15' C20' C19' 121.0(2) . . ?
C15' C20' H20' 119.5 . . ?
C19' C20' H20' 119.5 . . ?
C22' C21' C26' 120.00(19) . . ?
C22' C21' S1' 120.35(16) . . ?
C26' C21' S1' 119.65(16) . . ?
C21' C22' C23' 119.5(2) . . ?
C21' C22' H22' 120.3 . . ?
C23' C22' H22' 120.3 . . ?
C24' C23' C22' 121.4(2) . . ?
C24' C23' H23' 119.3 . . ?
C22' C23' H23' 119.3 . . ?
C23' C24' C25' 118.3(2) . . ?
C23' C24' C27' 120.9(2) . . ?
C25' C24' C27' 120.8(2) . . ?
C26' C25' C24' 121.3(2) . . ?
C26' C25' H25' 119.3 . . ?
C24' C25' H25' 119.3 . . ?
C25' C26' C21' 119.5(2) . . ?
C25' C26' H26' 120.3 . . ?
C21' C26' H26' 120.3 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 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
O2 S1 N1 C14 -38.99(17) . . . . ?
O1 S1 N1 C14 -168.13(14) . . . . ?
C21 S1 N1 C14 76.93(16) . . . . ?
O2 S1 N1 C1 170.63(14) . . . . ?
O1 S1 N1 C1 41.49(16) . . . . ?
C21 S1 N1 C1 -73.45(16) . . . . ?
O2' S1' N1' C14' -30.87(18) . . . . ?
O1' S1' N1' C14' -160.38(15) . . . . ?
C21' S1' N1' C14' 84.67(17) . . . . ?
O2' S1' N1' C1' 177.03(14) . . . . ?
O1' S1' N1' C1' 47.52(16) . . . . ?
C21' S1' N1' C1' -67.43(16) . . . . ?
C14 N1 C1 C2 -57.5(2) . . . . ?
S1 N1 C1 C2 95.07(19) . . . . ?
N1 C1 C2 C3 146.12(18) . . . . ?
N1 C1 C2 C8 47.0(2) . . . . ?
C1 C2 C3 C4 76.6(3) . . . . ?
C8 C2 C3 C4 -169.0(3) . . . . ?
C1 C2 C3 C5 -103.86(19) . . . . ?
C8 C2 C3 C5 10.49(16) . . . . ?
C4 C3 C5 C7 24.4(4) . . . . ?
C2 C3 C5 C7 -155.0(3) . . . . ?
C4 C3 C5 C6 -51.8(4) . . . . ?
C2 C3 C5 C6 128.7(2) . . . . ?
C4 C3 C5 C8 168.9(3) . . . . ?
C2 C3 C5 C8 -10.55(16) . . . . ?
C3 C5 C6 C7 118.3(3) . . . . ?
C8 C5 C6 C7 -117.4(3) . . . . ?
C3 C5 C7 C6 -112.2(3) . . . . ?
C8 C5 C7 C6 115.9(3) . . . . ?
C3 C5 C8 C9 125.92(18) . . . . ?
C7 C5 C8 C9 -89.5(3) . . . . ?
C6 C5 C8 C9 -11.5(3) . . . . ?
C3 C5 C8 C15 -100.83(18) . . . . ?
C7 C5 C8 C15 43.7(3) . . . . ?
C6 C5 C8 C15 121.8(3) . . . . ?
C3 C5 C8 C2 10.15(15) . . . . ?
C7 C5 C8 C2 154.7(3) . . . . ?
C6 C5 C8 C2 -127.3(3) . . . . ?
C3 C2 C8 C9 -126.95(17) . . . . ?
C1 C2 C8 C9 -12.8(2) . . . . ?
C3 C2 C8 C15 102.50(17) . . . . ?
C1 C2 C8 C15 -143.36(17) . . . . ?
C3 C2 C8 C5 -9.94(15) . . . . ?
C1 C2 C8 C5 104.20(18) . . . . ?
C15 C8 C9 C10 -65.8(2) . . . . ?
C5 C8 C9 C10 66.7(3) . . . . ?
C2 C8 C9 C10 165.14(18) . . . . ?
C15 C8 C9 C14 115.9(2) . . . . ?
C5 C8 C9 C14 -111.6(2) . . . . ?
C2 C8 C9 C14 -13.2(3) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
C8 C9 C10 C11 -178.8(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C12 C13 C14 N1 174.42(19) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
C8 C9 C14 C13 178.15(18) . . . . ?
C10 C9 C14 N1 -173.89(18) . . . . ?
C8 C9 C14 N1 4.5(3) . . . . ?
C1 N1 C14 C13 -142.39(18) . . . . ?
S1 N1 C14 C13 65.8(2) . . . . ?
C1 N1 C14 C9 31.4(2) . . . . ?
S1 N1 C14 C9 -120.38(17) . . . . ?
C9 C8 C15 C20 -9.0(3) . . . . ?
C5 C8 C15 C20 -143.3(2) . . . . ?
C2 C8 C15 C20 122.0(2) . . . . ?
C9 C8 C15 C16 173.41(19) . . . . ?
C5 C8 C15 C16 39.1(3) . . . . ?
C2 C8 C15 C16 -55.6(2) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C8 C15 C16 C17 177.0(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
C8 C15 C20 C19 -177.6(2) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
O2 S1 C21 C26 27.65(19) . . . . ?
O1 S1 C21 C26 158.72(17) . . . . ?
N1 S1 C21 C26 -87.75(18) . . . . ?
O2 S1 C21 C22 -153.58(16) . . . . ?
O1 S1 C21 C22 -22.51(19) . . . . ?
N1 S1 C21 C22 91.01(17) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
S1 C21 C22 C23 -177.41(16) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C22 C23 C24 C27 177.2(2) . . . . ?
C23 C24 C25 C26 1.8(4) . . . . ?
C27 C24 C25 C26 -177.2(2) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C22 C21 C26 C25 -1.4(3) . . . . ?
S1 C21 C26 C25 177.38(17) . . . . ?
C14' N1' C1' C2' -60.1(2) . . . . ?
S1' N1' C1' C2' 94.31(18) . . . . ?
N1' C1' C2' C3' 147.03(18) . . . . ?
N1' C1' C2' C8' 47.3(2) . . . . ?
C1' C2' C3' C4' 75.2(3) . . . . ?
C8' C2' C3' C4' -170.6(3) . . . . ?
C1' C2' C3' C5' -105.33(19) . . . . ?
C8' C2' C3' C5' 8.90(16) . . . . ?
C4' C3' C5' C7' 26.1(5) . . . . ?
C2' C3' C5' C7' -153.4(2) . . . . ?
C4' C3' C5' C6' -49.5(4) . . . . ?
C2' C3' C5' C6' 131.1(3) . . . . ?
C4' C3' C5' C8' 170.4(3) . . . . ?
C2' C3' C5' C8' -9.02(16) . . . . ?
C3' C5' C6' C7' 118.1(3) . . . . ?
C8' C5' C6' C7' -116.7(3) . . . . ?
C3' C5' C7' C6' -111.2(3) . . . . ?
C8' C5' C7' C6' 116.7(3) . . . . ?
C3' C5' C8' C9' 124.34(18) . . . . ?
C7' C5' C8' C9' -91.2(3) . . . . ?
C6' C5' C8' C9' -13.1(3) . . . . ?
C3' C5' C8' C15' -102.78(18) . . . . ?
C7' C5' C8' C15' 41.7(3) . . . . ?
C6' C5' C8' C15' 119.8(2) . . . . ?
C3' C5' C8' C2' 8.65(15) . . . . ?
C7' C5' C8' C2' 153.1(3) . . . . ?
C6' C5' C8' C2' -128.8(2) . . . . ?
C3' C2' C8' C9' -126.00(17) . . . . ?
C1' C2' C8' C9' -10.5(2) . . . . ?
C3' C2' C8' C15' 103.89(17) . . . . ?
C1' C2' C8' C15' -140.56(17) . . . . ?
C3' C2' C8' C5' -8.46(15) . . . . ?
C1' C2' C8' C5' 107.09(17) . . . . ?
C15' C8' C9' C10' -68.8(2) . . . . ?
C5' C8' C9' C10' 63.6(3) . . . . ?
C2' C8' C9' C10' 162.05(19) . . . . ?
C15' C8' C9' C14' 112.3(2) . . . . ?
C5' C8' C9' C14' -115.2(2) . . . . ?
C2' C8' C9' C14' -16.8(3) . . . . ?
C14' C9' C10' C11' -0.3(4) . . . . ?
C8' C9' C10' C11' -179.2(2) . . . . ?
C9' C10' C11' C12' -0.1(4) . . . . ?
C10' C11' C12' C13' 0.7(4) . . . . ?
C11' C12' C13' C14' -0.9(4) . . . . ?
C12' C13' C14' C9' 0.6(3) . . . . ?
C12' C13' C14' N1' 173.2(2) . . . . ?
C10' C9' C14' C13' 0.0(3) . . . . ?
C8' C9' C14' C13' 178.95(18) . . . . ?
C10' C9' C14' N1' -172.63(19) . . . . ?
C8' C9' C14' N1' 6.3(3) . . . . ?
C1' N1' C14' C13' -139.94(19) . . . . ?
S1' N1' C14' C13' 66.6(2) . . . . ?
C1' N1' C14' C9' 32.8(2) . . . . ?
S1' N1' C14' C9' -120.68(18) . . . . ?
C9' C8' C15' C20' -4.8(3) . . . . ?
C5' C8' C15' C20' -139.4(2) . . . . ?
C2' C8' C15' C20' 126.0(2) . . . . ?
C9' C8' C15' C16' 177.17(18) . . . . ?
C5' C8' C15' C16' 42.6(3) . . . . ?
C2' C8' C15' C16' -52.0(2) . . . . ?
C20' C15' C16' C17' -1.2(3) . . . . ?
C8' C15' C16' C17' 177.0(2) . . . . ?
C15' C16' C17' C18' 1.1(4) . . . . ?
C16' C17' C18' C19' 0.0(4) . . . . ?
C17' C18' C19' C20' -1.1(4) . . . . ?
C16' C15' C20' C19' 0.1(3) . . . . ?
C8' C15' C20' C19' -177.9(2) . . . . ?
C18' C19' C20' C15' 1.0(4) . . . . ?
O2' S1' C21' C22' -151.75(17) . . . . ?
O1' S1' C21' C22' -20.9(2) . . . . ?
N1' S1' C21' C22' 93.32(18) . . . . ?
O2' S1' C21' C26' 28.82(19) . . . . ?
O1' S1' C21' C26' 159.65(17) . . . . ?
N1' S1' C21' C26' -86.10(18) . . . . ?
C26' C21' C22' C23' 0.1(3) . . . . ?
S1' C21' C22' C23' -179.30(17) . . . . ?
C21' C22' C23' C24' 0.2(3) . . . . ?
C22' C23' C24' C25' -0.3(4) . . . . ?
C22' C23' C24' C27' 179.7(2) . . . . ?
C23' C24' C25' C26' 0.1(4) . . . . ?
C27' C24' C25' C26' -179.9(2) . . . . ?
C24' C25' C26' C21' 0.2(3) . . . . ?
C22' C21' C26' C25' -0.3(3) . . . . ?
S1' C21' C26' C25' 179.14(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.049




data_global


data_cd212414
#TrackingRef 'cd212414.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 Cl N O2 S'
_chemical_formula_weight         464.00

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 0.0000 0.0000 '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 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   17.295(2)
_cell_length_b                   9.6616(13)
_cell_length_c                   29.081(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.435(3)
_cell_angle_gamma                90.00
_cell_volume                     4793.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3544
_cell_measurement_theta_min      4.449
_cell_measurement_theta_max      41.742

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.27408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27301
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8921
_reflns_number_gt                5734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0752P)²+1.8745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8921
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.40766(4) 0.70450(8) 0.27102(3) 0.0479(2) Uani 1 1 d . . .
S1' S 0.09168(4) 0.47345(8) 0.21994(3) 0.0488(2) Uani 1 1 d . . .
Cl1 Cl 0.23054(6) 0.70463(12) 0.45359(4) 0.0883(3) Uani 1 1 d . . .
Cl1' Cl 0.26362(10) 0.4511(2) 0.02690(6) 0.1603(7) Uani 1 1 d . . .
N1 N 0.39596(12) 0.8519(3) 0.29556(8) 0.0456(6) Uani 1 1 d . . .
N1' N 0.10191(12) 0.3272(3) 0.19376(8) 0.0476(6) Uani 1 1 d . . .
O1 O 0.34842(13) 0.6126(2) 0.28075(8) 0.0673(6) Uani 1 1 d . . .
O2 O 0.48784(12) 0.6681(2) 0.28498(7) 0.0613(6) Uani 1 1 d . . .
O1' O 0.01202(12) 0.5125(2) 0.20593(8) 0.0662(6) Uani 1 1 d . . .
O2' O 0.15203(13) 0.5643(2) 0.21097(8) 0.0633(6) Uani 1 1 d . . .
C1 C 0.38810(16) 1.0356(3) 0.37146(10) 0.0448(7) Uani 1 1 d . . .
C2 C 0.46823(16) 0.9939(3) 0.35660(10) 0.0468(7) Uani 1 1 d . . .
H2 H 0.5087 1.0647 0.3650 0.056 Uiso 1 1 calc R . .
C3 C 0.47256(17) 0.8817(3) 0.39259(10) 0.0494(7) Uani 1 1 d . . .
C4 C 0.40491(17) 0.9139(3) 0.40521(10) 0.0466(7) Uani 1 1 d . . .
C5 C 0.3566(2) 0.8529(3) 0.43826(11) 0.0590(8) Uani 1 1 d . . .
H5A H 0.3881 0.7870 0.4584 0.071 Uiso 1 1 calc R . .
H5B H 0.3410 0.9258 0.4578 0.071 Uiso 1 1 calc R . .
C6 C 0.2859(2) 0.7826(4) 0.41368(12) 0.0752(11) Uani 1 1 d . . .
H6A H 0.3014 0.7119 0.3933 0.090 Uiso 1 1 calc R . .
H6B H 0.2533 0.8492 0.3945 0.090 Uiso 1 1 calc R . .
C7 C 0.5330(2) 0.7723(4) 0.40572(13) 0.0784(11) Uani 1 1 d . . .
H7A H 0.5181 0.7150 0.4298 0.118 Uiso 1 1 calc R . .
H7B H 0.5827 0.8149 0.4169 0.118 Uiso 1 1 calc R . .
H7C H 0.5373 0.7165 0.3789 0.118 Uiso 1 1 calc R . .
C8 C 0.46182(16) 0.9495(3) 0.30672(10) 0.0497(7) Uani 1 1 d . . .
H8A H 0.4531 1.0297 0.2864 0.060 Uiso 1 1 calc R . .
H8B H 0.5102 0.9054 0.3018 0.060 Uiso 1 1 calc R . .
C9 C 0.32082(15) 0.9105(3) 0.29903(10) 0.0438(7) Uani 1 1 d . . .
C10 C 0.31730(16) 1.0077(3) 0.33394(10) 0.0440(7) Uani 1 1 d . . .
C11 C 0.24560(17) 1.0665(3) 0.33676(12) 0.0570(8) Uani 1 1 d . . .
H11 H 0.2423 1.1331 0.3595 0.068 Uiso 1 1 calc R . .
C12 C 0.17880(19) 1.0290(4) 0.30679(13) 0.0675(10) Uani 1 1 d . . .
H12 H 0.1309 1.0690 0.3096 0.081 Uiso 1 1 calc R . .
C13 C 0.18340(18) 0.9336(4) 0.27319(12) 0.0666(10) Uani 1 1 d . . .
H13 H 0.1382 0.9079 0.2531 0.080 Uiso 1 1 calc R . .
C14 C 0.25393(17) 0.8740(4) 0.26842(11) 0.0574(8) Uani 1 1 d . . .
H14 H 0.2566 0.8099 0.2449 0.069 Uiso 1 1 calc R . .
C15 C 0.38929(18) 1.1787(3) 0.39281(10) 0.0516(8) Uani 1 1 d . . .
C16 C 0.3766(2) 1.2950(4) 0.36526(12) 0.0631(9) Uani 1 1 d . . .
H16 H 0.3637 1.2849 0.3331 0.076 Uiso 1 1 calc R . .
C17 C 0.3826(2) 1.4264(4) 0.38431(15) 0.0775(11) Uani 1 1 d . . .
H17 H 0.3745 1.5036 0.3650 0.093 Uiso 1 1 calc R . .
C18 C 0.4001(3) 1.4428(4) 0.43093(17) 0.0948(14) Uani 1 1 d . . .
H18 H 0.4029 1.5309 0.4440 0.114 Uiso 1 1 calc R . .
C19 C 0.4135(3) 1.3300(5) 0.45852(15) 0.1124(18) Uani 1 1 d . . .
H19 H 0.4264 1.3408 0.4906 0.135 Uiso 1 1 calc R . .
C20 C 0.4083(3) 1.1990(4) 0.43949(13) 0.0864(13) Uani 1 1 d . . .
H20 H 0.4180 1.1227 0.4591 0.104 Uiso 1 1 calc R . .
C21 C 0.39311(16) 0.7345(3) 0.21075(10) 0.0469(7) Uani 1 1 d . . .
C22 C 0.44135(19) 0.8269(3) 0.19299(11) 0.0572(8) Uani 1 1 d . . .
H22 H 0.4822 0.8691 0.2128 0.069 Uiso 1 1 calc R . .
C23 C 0.4296(2) 0.8570(4) 0.14639(13) 0.0719(10) Uani 1 1 d . . .
H23 H 0.4623 0.9199 0.1348 0.086 Uiso 1 1 calc R . .
C24 C 0.3700(3) 0.7950(5) 0.11667(14) 0.0850(12) Uani 1 1 d . . .
C25 C 0.3239(2) 0.7023(5) 0.13439(14) 0.0937(15) Uani 1 1 d . . .
H25 H 0.2842 0.6581 0.1143 0.112 Uiso 1 1 calc R . .
C26 C 0.3342(2) 0.6713(4) 0.18149(13) 0.0747(11) Uani 1 1 d . . .
H26 H 0.3014 0.6083 0.1929 0.090 Uiso 1 1 calc R . .
C27 C 0.3565(3) 0.8293(8) 0.06495(15) 0.154(3) Uani 1 1 d . . .
H27A H 0.3081 0.7887 0.0502 0.231 Uiso 1 1 calc R . .
H27B H 0.3989 0.7931 0.0510 0.231 Uiso 1 1 calc R . .
H27C H 0.3540 0.9280 0.0609 0.231 Uiso 1 1 calc R . .
C1' C 0.10849(16) 0.1437(3) 0.11742(9) 0.0431(7) Uani 1 1 d . . .
C2' C 0.02842(16) 0.1878(3) 0.13267(10) 0.0494(7) Uani 1 1 d . . .
H2' H -0.0126 0.1181 0.1242 0.059 Uiso 1 1 calc R . .
C3' C 0.02495(18) 0.2997(3) 0.09654(11) 0.0539(8) Uani 1 1 d . . .
C4' C 0.09145(18) 0.2642(3) 0.08326(10) 0.0503(8) Uani 1 1 d . . .
C5' C 0.1381(2) 0.3197(4) 0.04840(12) 0.0741(11) Uani 1 1 d . . .
H5'1 H 0.1509 0.2442 0.0290 0.089 Uiso 1 1 calc R . .
H5'2 H 0.1062 0.3854 0.0284 0.089 Uiso 1 1 calc R . .
C6' C 0.2100(3) 0.3873(5) 0.06960(16) 0.1005(15) Uani 1 1 d . . .
H6'1 H 0.2422 0.3220 0.0896 0.121 Uiso 1 1 calc R . .
H6'2 H 0.1975 0.4635 0.0888 0.121 Uiso 1 1 calc R . .
C7' C -0.0343(2) 0.4112(4) 0.08303(15) 0.0822(12) Uani 1 1 d . . .
H7'1 H -0.0348 0.4727 0.1089 0.123 Uiso 1 1 calc R . .
H7'2 H -0.0853 0.3705 0.0744 0.123 Uiso 1 1 calc R . .
H7'3 H -0.0210 0.4622 0.0571 0.123 Uiso 1 1 calc R . .
C8' C 0.03546(16) 0.2313(3) 0.18271(11) 0.0530(8) Uani 1 1 d . . .
H8'1 H -0.0125 0.2764 0.1879 0.064 Uiso 1 1 calc R . .
H8'2 H 0.0438 0.1507 0.2028 0.064 Uiso 1 1 calc R . .
C9' C 0.17638(15) 0.2667(3) 0.19026(9) 0.0434(7) Uani 1 1 d . . .
C10' C 0.17961(15) 0.1721(3) 0.15473(9) 0.0421(7) Uani 1 1 d . . .
C11' C 0.25151(17) 0.1121(3) 0.15192(11) 0.0530(8) Uani 1 1 d . . .
H11' H 0.2545 0.0462 0.1290 0.064 Uiso 1 1 calc R . .
C12' C 0.31817(17) 0.1469(4) 0.18193(12) 0.0600(9) Uani 1 1 d . . .
H12' H 0.3659 0.1064 0.1790 0.072 Uiso 1 1 calc R . .
C13' C 0.31395(18) 0.2415(4) 0.21619(12) 0.0621(9) Uani 1 1 d . . .
H13' H 0.3591 0.2655 0.2366 0.075 Uiso 1 1 calc R . .
C14' C 0.24365(17) 0.3018(4) 0.22087(11) 0.0559(8) Uani 1 1 d . . .
H14' H 0.2412 0.3658 0.2445 0.067 Uiso 1 1 calc R . .
C15' C 0.10646(16) 0.0003(3) 0.09630(10) 0.0454(7) Uani 1 1 d . . .
C16' C 0.0868(2) -0.0201(4) 0.04935(12) 0.0619(9) Uani 1 1 d . . .
H16' H 0.0767 0.0563 0.0298 0.074 Uiso 1 1 calc R . .
C17' C 0.0817(2) -0.1506(4) 0.03012(14) 0.0751(11) Uani 1 1 d . . .
H17' H 0.0688 -0.1616 -0.0020 0.090 Uiso 1 1 calc R . .
C18' C 0.0957(2) -0.2637(4) 0.05820(15) 0.0773(11) Uani 1 1 d . . .
H18' H 0.0925 -0.3520 0.0453 0.093 Uiso 1 1 calc R . .
C19' C 0.1145(2) -0.2472(4) 0.10548(14) 0.0715(10) Uani 1 1 d . . .
H19' H 0.1232 -0.3243 0.1248 0.086 Uiso 1 1 calc R . .
C20' C 0.12059(19) -0.1161(3) 0.12442(12) 0.0601(9) Uani 1 1 d . . .
H20' H 0.1344 -0.1054 0.1565 0.072 Uiso 1 1 calc R . .
C21' C 0.10479(16) 0.4390(3) 0.27999(10) 0.0452(7) Uani 1 1 d . . .
C22' C 0.16544(19) 0.4965(4) 0.30977(11) 0.0617(9) Uani 1 1 d . . .
H22' H 0.1999 0.5572 0.2988 0.074 Uiso 1 1 calc R . .
C23' C 0.1749(2) 0.4629(4) 0.35657(12) 0.0728(11) Uani 1 1 d . . .
H23' H 0.2164 0.5013 0.3769 0.087 Uiso 1 1 calc R . .
C24' C 0.1246(2) 0.3747(4) 0.37375(12) 0.0644(9) Uani 1 1 d . . .
C25' C 0.0640(2) 0.3187(4) 0.34312(13) 0.0654(9) Uani 1 1 d . . .
H25' H 0.0295 0.2580 0.3541 0.078 Uiso 1 1 calc R . .
C26' C 0.05346(18) 0.3510(3) 0.29656(12) 0.0581(8) Uani 1 1 d . . .
H26' H 0.0116 0.3132 0.2763 0.070 Uiso 1 1 calc R . .
C27' C 0.1358(3) 0.3388(5) 0.42478(13) 0.1072(16) Uani 1 1 d . . .
H27D H 0.0900 0.3651 0.4374 0.161 Uiso 1 1 calc R . .
H27E H 0.1806 0.3875 0.4409 0.161 Uiso 1 1 calc R . .
H27F H 0.1441 0.2409 0.4286 0.161 Uiso 1 1 calc R . .


_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 O1 1.419(2) . ?
S1 O2 1.424(2) . ?
S1 N1 1.620(3) . ?
S1 C21 1.754(3) . ?
S1' O2' 1.420(2) . ?
S1' O1' 1.422(2) . ?
S1' N1' 1.628(2) . ?
S1' C21' 1.755(3) . ?
Cl1 C6 1.787(3) . ?
Cl1' C6' 1.778(4) . ?
N1 C9 1.436(3) . ?
N1 C8 1.474(4) . ?
N1' C9' 1.433(3) . ?
N1' C8' 1.470(4) . ?
C1 C15 1.514(4) . ?
C1 C10 1.524(4) . ?
C1 C4 1.528(4) . ?
C1 C2 1.570(4) . ?
C2 C8 1.499(4) . ?
C2 C3 1.500(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.320(4) . ?
C3 C7 1.492(4) . ?
C4 C5 1.494(4) . ?
C5 C6 1.477(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.385(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.355(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.358(5) . ?
C15 C16 1.377(4) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.360(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.368(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(6) . ?
C24 C27 1.520(6) . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1' C15' 1.513(4) . ?
C1' C10' 1.526(4) . ?
C1' C4' 1.528(4) . ?
C1' C2' 1.580(4) . ?
C2' C8' 1.500(4) . ?
C2' C3' 1.501(4) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.317(4) . ?
C3' C7' 1.495(4) . ?
C4' C5' 1.495(5) . ?
C5' C6' 1.449(5) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' C14' 1.386(4) . ?
C9' C10' 1.388(4) . ?
C10' C11' 1.386(4) . ?
C11' C12' 1.369(4) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.363(5) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.375(4) . ?
C13' H13' 0.9300 . ?
C14' H14' 0.9300 . ?
C15' C16' 1.366(4) . ?
C15' C20' 1.388(4) . ?
C16' C17' 1.377(5) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.362(5) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.369(5) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.379(5) . ?
C19' H19' 0.9300 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.364(4) . ?
C21' C26' 1.373(4) . ?
C22' C23' 1.382(5) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.369(5) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.370(5) . ?
C24' C27' 1.505(5) . ?
C25' C26' 1.372(5) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?

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
O1 S1 O2 119.33(14) . . ?
O1 S1 N1 108.41(13) . . ?
O2 S1 N1 106.13(13) . . ?
O1 S1 C21 108.23(14) . . ?
O2 S1 C21 107.41(13) . . ?
N1 S1 C21 106.69(13) . . ?
O2' S1' O1' 119.35(14) . . ?
O2' S1' N1' 108.13(13) . . ?
O1' S1' N1' 105.70(13) . . ?
O2' S1' C21' 108.71(14) . . ?
O1' S1' C21' 107.22(14) . . ?
N1' S1' C21' 107.13(13) . . ?
C9 N1 C8 114.1(2) . . ?
C9 N1 S1 123.86(19) . . ?
C8 N1 S1 120.79(18) . . ?
C9' N1' C8' 114.0(2) . . ?
C9' N1' S1' 123.71(19) . . ?
C8' N1' S1' 120.54(19) . . ?
C15 C1 C10 114.2(2) . . ?
C15 C1 C4 116.8(2) . . ?
C10 C1 C4 111.7(2) . . ?
C15 C1 C2 113.2(2) . . ?
C10 C1 C2 113.5(2) . . ?
C4 C1 C2 84.0(2) . . ?
C8 C2 C3 117.1(3) . . ?
C8 C2 C1 114.3(2) . . ?
C3 C2 C1 86.5(2) . . ?
C8 C2 H2 112.2 . . ?
C3 C2 H2 112.2 . . ?
C1 C2 H2 112.2 . . ?
C4 C3 C7 135.4(3) . . ?
C4 C3 C2 94.5(2) . . ?
C7 C3 C2 130.0(3) . . ?
C3 C4 C5 134.5(3) . . ?
C3 C4 C1 95.0(2) . . ?
C5 C4 C1 130.5(3) . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 Cl1 111.6(2) . . ?
C5 C6 H6A 109.3 . . ?
Cl1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
Cl1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 109.2(2) . . ?
N1 C8 H8A 109.8 . . ?
C2 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 120.6(3) . . ?
C14 C9 N1 121.7(3) . . ?
C10 C9 N1 117.8(2) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C1 120.6(3) . . ?
C9 C10 C1 121.0(2) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C20 C15 C16 116.9(3) . . ?
C20 C15 C1 121.8(3) . . ?
C16 C15 C1 121.1(3) . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 121.6(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 S1 121.4(3) . . ?
C22 C21 S1 119.0(2) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 C27 121.0(5) . . ?
C23 C24 C27 120.4(5) . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 118.9(4) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15' C1' C10' 114.6(2) . . ?
C15' C1' C4' 116.4(2) . . ?
C10' C1' C4' 111.9(2) . . ?
C15' C1' C2' 113.5(2) . . ?
C10' C1' C2' 113.2(2) . . ?
C4' C1' C2' 83.8(2) . . ?
C8' C2' C3' 117.7(3) . . ?
C8' C2' C1' 114.3(2) . . ?
C3' C2' C1' 86.2(2) . . ?
C8' C2' H2' 112.1 . . ?
C3' C2' H2' 112.1 . . ?
C1' C2' H2' 112.1 . . ?
C4' C3' C7' 134.8(3) . . ?
C4' C3' C2' 94.7(2) . . ?
C7' C3' C2' 130.5(3) . . ?
C3' C4' C5' 134.4(3) . . ?
C3' C4' C1' 95.3(3) . . ?
C5' C4' C1' 130.3(3) . . ?
C6' C5' C4' 113.2(3) . . ?
C6' C5' H5'1 108.9 . . ?
C4' C5' H5'1 108.9 . . ?
C6' C5' H5'2 108.9 . . ?
C4' C5' H5'2 108.9 . . ?
H5'1 C5' H5'2 107.8 . . ?
C5' C6' Cl1' 111.6(3) . . ?
C5' C6' H6'1 109.3 . . ?
Cl1' C6' H6'1 109.3 . . ?
C5' C6' H6'2 109.3 . . ?
Cl1' C6' H6'2 109.3 . . ?
H6'1 C6' H6'2 108.0 . . ?
C3' C7' H7'1 109.5 . . ?
C3' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C3' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
N1' C8' C2' 108.9(2) . . ?
N1' C8' H8'1 109.9 . . ?
C2' C8' H8'1 109.9 . . ?
N1' C8' H8'2 109.9 . . ?
C2' C8' H8'2 109.9 . . ?
H8'1 C8' H8'2 108.3 . . ?
C14' C9' C10' 120.5(3) . . ?
C14' C9' N1' 121.6(3) . . ?
C10' C9' N1' 117.9(2) . . ?
C11' C10' C9' 117.7(3) . . ?
C11' C10' C1' 120.6(3) . . ?
C9' C10' C1' 121.5(2) . . ?
C12' C11' C10' 122.0(3) . . ?
C12' C11' H11' 119.0 . . ?
C10' C11' H11' 119.0 . . ?
C13' C12' C11' 119.4(3) . . ?
C13' C12' H12' 120.3 . . ?
C11' C12' H12' 120.3 . . ?
C12' C13' C14' 120.7(3) . . ?
C12' C13' H13' 119.6 . . ?
C14' C13' H13' 119.6 . . ?
C13' C14' C9' 119.7(3) . . ?
C13' C14' H14' 120.1 . . ?
C9' C14' H14' 120.1 . . ?
C16' C15' C20' 117.6(3) . . ?
C16' C15' C1' 121.5(3) . . ?
C20' C15' C1' 120.8(3) . . ?
C15' C16' C17' 121.8(3) . . ?
C15' C16' H16' 119.1 . . ?
C17' C16' H16' 119.1 . . ?
C18' C17' C16' 119.9(4) . . ?
C18' C17' H17' 120.1 . . ?
C16' C17' H17' 120.1 . . ?
C17' C18' C19' 119.9(3) . . ?
C17' C18' H18' 120.1 . . ?
C19' C18' H18' 120.1 . . ?
C18' C19' C20' 119.9(4) . . ?
C18' C19' H19' 120.1 . . ?
C20' C19' H19' 120.1 . . ?
C19' C20' C15' 121.0(3) . . ?
C19' C20' H20' 119.5 . . ?
C15' C20' H20' 119.5 . . ?
C22' C21' C26' 120.2(3) . . ?
C22' C21' S1' 121.0(2) . . ?
C26' C21' S1' 118.8(2) . . ?
C21' C22' C23' 118.9(3) . . ?
C21' C22' H22' 120.5 . . ?
C23' C22' H22' 120.5 . . ?
C24' C23' C22' 121.7(3) . . ?
C24' C23' H23' 119.1 . . ?
C22' C23' H23' 119.1 . . ?
C23' C24' C25' 118.2(3) . . ?
C23' C24' C27' 121.1(4) . . ?
C25' C24' C27' 120.8(4) . . ?
C24' C25' C26' 121.1(3) . . ?
C24' C25' H25' 119.5 . . ?
C26' C25' H25' 119.5 . . ?
C25' C26' C21' 119.9(3) . . ?
C25' C26' H26' 120.1 . . ?
C21' C26' H26' 120.1 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 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
O1 S1 N1 C9 -36.4(3) . . . . ?
O2 S1 N1 C9 -165.7(2) . . . . ?
C21 S1 N1 C9 80.0(2) . . . . ?
O1 S1 N1 C8 157.4(2) . . . . ?
O2 S1 N1 C8 28.1(2) . . . . ?
C21 S1 N1 C8 -86.3(2) . . . . ?
O2' S1' N1' C9' 37.2(3) . . . . ?
O1' S1' N1' C9' 166.1(2) . . . . ?
C21' S1' N1' C9' -79.8(2) . . . . ?
O2' S1' N1' C8' -158.8(2) . . . . ?
O1' S1' N1' C8' -29.9(3) . . . . ?
C21' S1' N1' C8' 84.2(2) . . . . ?
C15 C1 C2 C8 -125.8(3) . . . . ?
C10 C1 C2 C8 6.5(4) . . . . ?
C4 C1 C2 C8 117.6(3) . . . . ?
C15 C1 C2 C3 116.0(3) . . . . ?
C10 C1 C2 C3 -111.7(2) . . . . ?
C4 C1 C2 C3 -0.6(2) . . . . ?
C8 C2 C3 C4 -114.8(3) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C8 C2 C3 C7 62.9(4) . . . . ?
C1 C2 C3 C7 178.4(3) . . . . ?
C7 C3 C4 C5 -1.4(6) . . . . ?
C2 C3 C4 C5 176.1(3) . . . . ?
C7 C3 C4 C1 -178.3(4) . . . . ?
C2 C3 C4 C1 -0.7(2) . . . . ?
C15 C1 C4 C3 -112.3(3) . . . . ?
C10 C1 C4 C3 113.7(3) . . . . ?
C2 C1 C4 C3 0.7(2) . . . . ?
C15 C1 C4 C5 70.7(4) . . . . ?
C10 C1 C4 C5 -63.3(4) . . . . ?
C2 C1 C4 C5 -176.3(3) . . . . ?
C3 C4 C5 C6 -107.1(4) . . . . ?
C1 C4 C5 C6 68.7(4) . . . . ?
C4 C5 C6 Cl1 177.9(2) . . . . ?
C9 N1 C8 C2 63.1(3) . . . . ?
S1 N1 C8 C2 -129.4(2) . . . . ?
C3 C2 C8 N1 52.6(3) . . . . ?
C1 C2 C8 N1 -46.3(3) . . . . ?
C8 N1 C9 C14 143.5(3) . . . . ?
S1 N1 C9 C14 -23.6(4) . . . . ?
C8 N1 C9 C10 -35.5(3) . . . . ?
S1 N1 C9 C10 157.4(2) . . . . ?
C14 C9 C10 C11 -0.4(4) . . . . ?
N1 C9 C10 C11 178.6(3) . . . . ?
C14 C9 C10 C1 172.3(3) . . . . ?
N1 C9 C10 C1 -8.7(4) . . . . ?
C15 C1 C10 C11 -33.1(4) . . . . ?
C4 C1 C10 C11 102.2(3) . . . . ?
C2 C1 C10 C11 -164.9(3) . . . . ?
C15 C1 C10 C9 154.4(3) . . . . ?
C4 C1 C10 C9 -70.4(3) . . . . ?
C2 C1 C10 C9 22.6(4) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C1 C10 C11 C12 -171.5(3) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C9 1.2(5) . . . . ?
C10 C9 C14 C13 -0.8(5) . . . . ?
N1 C9 C14 C13 -179.8(3) . . . . ?
C10 C1 C15 C20 136.2(3) . . . . ?
C4 C1 C15 C20 3.3(5) . . . . ?
C2 C1 C15 C20 -91.9(4) . . . . ?
C10 C1 C15 C16 -48.6(4) . . . . ?
C4 C1 C15 C16 178.5(3) . . . . ?
C2 C1 C15 C16 83.4(3) . . . . ?
C20 C15 C16 C17 -0.3(5) . . . . ?
C1 C15 C16 C17 -175.7(3) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C16 C15 C20 C19 0.9(6) . . . . ?
C1 C15 C20 C19 176.3(4) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
O1 S1 C21 C26 -1.7(3) . . . . ?
O2 S1 C21 C26 128.4(3) . . . . ?
N1 S1 C21 C26 -118.2(3) . . . . ?
O1 S1 C21 C22 176.7(2) . . . . ?
O2 S1 C21 C22 -53.3(3) . . . . ?
N1 S1 C21 C22 60.2(3) . . . . ?
C26 C21 C22 C23 1.1(5) . . . . ?
S1 C21 C22 C23 -177.3(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C22 C23 C24 C27 179.5(4) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C27 C24 C25 C26 -178.8(4) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
S1 C21 C26 C25 177.9(3) . . . . ?
C24 C25 C26 C21 -0.9(7) . . . . ?
C15' C1' C2' C8' 124.9(3) . . . . ?
C10' C1' C2' C8' -7.8(4) . . . . ?
C4' C1' C2' C8' -118.9(3) . . . . ?
C15' C1' C2' C3' -116.3(2) . . . . ?
C10' C1' C2' C3' 111.0(2) . . . . ?
C4' C1' C2' C3' -0.1(2) . . . . ?
C8' C2' C3' C4' 115.8(3) . . . . ?
C1' C2' C3' C4' 0.2(2) . . . . ?
C8' C2' C3' C7' -63.0(4) . . . . ?
C1' C2' C3' C7' -178.6(3) . . . . ?
C7' C3' C4' C5' 0.0(6) . . . . ?
C2' C3' C4' C5' -178.7(3) . . . . ?
C7' C3' C4' C1' 178.5(4) . . . . ?
C2' C3' C4' C1' -0.2(2) . . . . ?
C15' C1' C4' C3' 113.3(3) . . . . ?
C10' C1' C4' C3' -112.3(3) . . . . ?
C2' C1' C4' C3' 0.2(2) . . . . ?
C15' C1' C4' C5' -68.1(4) . . . . ?
C10' C1' C4' C5' 66.3(4) . . . . ?
C2' C1' C4' C5' 178.8(3) . . . . ?
C3' C4' C5' C6' 108.8(5) . . . . ?
C1' C4' C5' C6' -69.2(5) . . . . ?
C4' C5' C6' Cl1' 179.8(3) . . . . ?
C9' N1' C8' C2' -63.6(3) . . . . ?
S1' N1' C8' C2' 130.9(2) . . . . ?
C3' C2' C8' N1' -52.4(3) . . . . ?
C1' C2' C8' N1' 46.6(3) . . . . ?
C8' N1' C9' C14' -143.5(3) . . . . ?
S1' N1' C9' C14' 21.5(4) . . . . ?
C8' N1' C9' C10' 37.2(4) . . . . ?
S1' N1' C9' C10' -157.8(2) . . . . ?
C14' C9' C10' C11' 1.7(4) . . . . ?
N1' C9' C10' C11' -179.0(3) . . . . ?
C14' C9' C10' C1' -173.2(3) . . . . ?
N1' C9' C10' C1' 6.2(4) . . . . ?
C15' C1' C10' C11' 32.9(4) . . . . ?
C4' C1' C10' C11' -102.3(3) . . . . ?
C2' C1' C10' C11' 165.1(3) . . . . ?
C15' C1' C10' C9' -152.4(3) . . . . ?
C4' C1' C10' C9' 72.4(3) . . . . ?
C2' C1' C10' C9' -20.2(4) . . . . ?
C9' C10' C11' C12' -2.0(5) . . . . ?
C1' C10' C11' C12' 172.9(3) . . . . ?
C10' C11' C12' C13' 1.2(5) . . . . ?
C11' C12' C13' C14' 0.1(5) . . . . ?
C12' C13' C14' C9' -0.4(5) . . . . ?
C10' C9' C14' C13' -0.5(5) . . . . ?
N1' C9' C14' C13' -179.8(3) . . . . ?
C10' C1' C15' C16' -136.1(3) . . . . ?
C4' C1' C15' C16' -2.9(4) . . . . ?
C2' C1' C15' C16' 91.9(3) . . . . ?
C10' C1' C15' C20' 47.3(4) . . . . ?
C4' C1' C15' C20' -179.5(3) . . . . ?
C2' C1' C15' C20' -84.7(3) . . . . ?
C20' C15' C16' C17' -0.6(5) . . . . ?
C1' C15' C16' C17' -177.3(3) . . . . ?
C15' C16' C17' C18' 0.6(6) . . . . ?
C16' C17' C18' C19' 0.3(6) . . . . ?
C17' C18' C19' C20' -1.2(6) . . . . ?
C18' C19' C20' C15' 1.2(5) . . . . ?
C16' C15' C20' C19' -0.4(5) . . . . ?
C1' C15' C20' C19' 176.4(3) . . . . ?
O2' S1' C21' C22' 0.0(3) . . . . ?
O1' S1' C21' C22' -130.3(3) . . . . ?
N1' S1' C21' C22' 116.6(3) . . . . ?
O2' S1' C21' C26' -178.9(2) . . . . ?
O1' S1' C21' C26' 50.8(3) . . . . ?
N1' S1' C21' C26' -62.3(3) . . . . ?
C26' C21' C22' C23' 0.9(5) . . . . ?
S1' C21' C22' C23' -178.0(3) . . . . ?
C21' C22' C23' C24' -0.5(6) . . . . ?
C22' C23' C24' C25' 0.3(6) . . . . ?
C22' C23' C24' C27' 179.8(4) . . . . ?
C23' C24' C25' C26' -0.5(5) . . . . ?
C27' C24' C25' C26' -180.0(4) . . . . ?
C24' C25' C26' C21' 0.9(5) . . . . ?
C22' C21' C26' C25' -1.1(5) . . . . ?
S1' C21' C26' C25' 177.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.050


