 
data_mo_d8v18465_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H22 N2 O3 S2' 
_chemical_formula_weight          486.58 
  
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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.6183(3) 
_cell_length_b                    11.3107(3) 
_cell_length_c                    11.6094(3) 
_cell_angle_alpha                 104.9560(10) 
_cell_angle_beta                  111.8620(10) 
_cell_angle_gamma                 104.1460(10) 
_cell_volume                      1156.53(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9956 
_cell_measurement_theta_min       4.444 
_cell_measurement_theta_max       54.965 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             red 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.397 
_exptl_crystal_F_000              508 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.180 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_min           0.110 
_exptl_absorpt_coefficient_mu     0.264 
_shelx_estimated_absorpt_T_min    0.954 
_shelx_estimated_absorpt_T_max    0.972 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6960 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             20460 
_diffrn_reflns_av_unetI/netI      0.0226 
_diffrn_reflns_av_R_equivalents   0.0295 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.249 
_diffrn_reflns_theta_max          26.000 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.993 
_diffrn_measured_fraction_theta_full  0.992 
_diffrn_reflns_Laue_measured_fraction_max    0.993 
_diffrn_reflns_Laue_measured_fraction_full   0.992 
_diffrn_reflns_point_group_measured_fraction_max   0.993 
_diffrn_reflns_point_group_measured_fraction_full  0.992 
_reflns_number_total              4515 
_reflns_number_gt                 4102 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 ? 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0533P)²+0.8746P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        ? 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          4515 
_refine_ls_number_parameters      310 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0425 
_refine_ls_R_factor_gt            0.0383 
_refine_ls_wR_factor_ref          0.1082 
_refine_ls_wR_factor_gt           0.1043 
_refine_ls_goodness_of_fit_ref    1.012 
_refine_ls_restrained_S_all       1.012 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
S1 S 0.30759(6) -0.02420(5) 0.30134(5) 0.03562(16) Uani 1 1 d . . . . . 
S2 S 0.32899(5) 0.34580(4) 0.68296(4) 0.02468(14) Uani 1 1 d . . . . . 
O1 O 0.65870(13) 0.32938(13) 0.69095(12) 0.0278(3) Uani 1 1 d . . . . . 
O2 O 0.22876(14) 0.32696(13) 0.55058(13) 0.0313(3) Uani 1 1 d . . . . . 
O3 O 0.28147(14) 0.34886(14) 0.78401(14) 0.0342(3) Uani 1 1 d . . . . . 
N1 N 0.58037(16) 0.19295(15) 0.46145(15) 0.0252(3) Uani 1 1 d . . . . . 
N2 N 0.38814(16) 0.22476(15) 0.66716(14) 0.0242(3) Uani 1 1 d . . . . . 
C1 C 0.79428(19) 0.39299(17) 0.70356(18) 0.0250(4) Uani 1 1 d . . . . . 
C2 C 0.8968(2) 0.49152(19) 0.82769(19) 0.0309(4) Uani 1 1 d . . . . . 
H2 H 0.8736 0.5128 0.9000 0.037 Uiso 1 1 calc R U . . . 
C3 C 1.0344(2) 0.5585(2) 0.8438(2) 0.0357(4) Uani 1 1 d . . . . . 
H3 H 1.1064 0.6262 0.9284 0.043 Uiso 1 1 calc R U . . . 
C4 C 1.0681(2) 0.5280(2) 0.7385(2) 0.0378(5) Uani 1 1 d . . . . . 
H4 H 1.1623 0.5757 0.7506 0.045 Uiso 1 1 calc R U . . . 
C5 C 0.9652(2) 0.4286(2) 0.6158(2) 0.0327(4) Uani 1 1 d . . . . . 
H5 H 0.9889 0.4081 0.5438 0.039 Uiso 1 1 calc R U . . . 
C6 C 0.82598(19) 0.35759(18) 0.59644(18) 0.0255(4) Uani 1 1 d . . . . . 
C7 C 0.70906(19) 0.24882(18) 0.47216(18) 0.0247(4) Uani 1 1 d . . . . . 
C8 C 0.55158(19) 0.23421(17) 0.56706(17) 0.0243(4) Uani 1 1 d . . . . . 
C9 C 0.72901(19) 0.20022(18) 0.35107(19) 0.0264(4) Uani 1 1 d . . . . . 
C10 C 0.8504(2) 0.1697(2) 0.3579(2) 0.0324(4) Uani 1 1 d . . . . . 
H10 H 0.9248 0.1820 0.4423 0.039 Uiso 1 1 calc R U . . . 
C11 C 0.8630(2) 0.1215(2) 0.2420(2) 0.0399(5) Uani 1 1 d . . . . . 
H11 H 0.9446 0.0985 0.2469 0.048 Uiso 1 1 calc R U . . . 
C12 C 0.7575(2) 0.1065(2) 0.1194(2) 0.0388(5) Uani 1 1 d . . . . . 
H12 H 0.7669 0.0741 0.0403 0.047 Uiso 1 1 calc R U . . . 
C13 C 0.6379(2) 0.13891(19) 0.1121(2) 0.0346(4) Uani 1 1 d . . . . . 
H13 H 0.5666 0.1306 0.0280 0.042 Uiso 1 1 calc R U . . . 
C14 C 0.6219(2) 0.18347(18) 0.22681(19) 0.0290(4) Uani 1 1 d . . . . . 
H14 H 0.5379 0.2026 0.2207 0.035 Uiso 1 1 calc R U . . . 
C15 C 0.41584(18) 0.17947(17) 0.55481(17) 0.0229(4) Uani 1 1 d . . . . . 
C16 C 0.29520(19) 0.06551(17) 0.43919(17) 0.0242(4) Uani 1 1 d . . . . . 
C17 C 0.15403(19) 0.00687(17) 0.43088(18) 0.0264(4) Uani 1 1 d . . . . . 
H17 H 0.1242 0.0393 0.4962 0.032 Uiso 1 1 calc R U . . . 
C18 C 0.0651(2) -0.1089(2) 0.3077(2) 0.0372(5) Uani 1 1 d . . . . . 
H18 H -0.0328 -0.1619 0.2820 0.045 Uiso 1 1 calc R U . . . 
C19 C 0.1329(2) -0.1355(2) 0.2321(2) 0.0368(5) Uani 1 1 d . . . . . 
H19 H 0.0876 -0.2089 0.1486 0.044 Uiso 1 1 calc R U . . . 
C20 C 0.47982(19) 0.49473(17) 0.74656(18) 0.0247(4) Uani 1 1 d . . . . . 
C21 C 0.5770(2) 0.5549(2) 0.88339(19) 0.0328(4) Uani 1 1 d . . . . . 
H21 H 0.5599 0.5184 0.9438 0.039 Uiso 1 1 calc R U . . . 
C22 C 0.6983(2) 0.6677(2) 0.93082(19) 0.0325(4) Uani 1 1 d . . . . . 
H22 H 0.7630 0.7102 1.0248 0.039 Uiso 1 1 calc R U . . . 
C23 C 0.7280(2) 0.72072(18) 0.84389(19) 0.0271(4) Uani 1 1 d . . . . . 
C24 C 0.6294(2) 0.65949(18) 0.70722(19) 0.0285(4) Uani 1 1 d . . . . . 
H24 H 0.6478 0.6947 0.6465 0.034 Uiso 1 1 calc R U . . . 
C25 C 0.5048(2) 0.54787(18) 0.65824(18) 0.0269(4) Uani 1 1 d . . . . . 
H25 H 0.4370 0.5081 0.5650 0.032 Uiso 1 1 calc R U . . . 
C26 C 0.8655(2) 0.8389(2) 0.8962(2) 0.0374(5) Uani 1 1 d . . . . . 
H26A H 0.8947 0.8940 0.9893 0.056 Uiso 1 1 calc R U . . . 
H26B H 0.8475 0.8906 0.8401 0.056 Uiso 1 1 calc R U . . . 
H26C H 0.9441 0.8093 0.8934 0.056 Uiso 1 1 calc R U . . . 
C27 C 0.4552(2) 0.1917(2) 0.7840(2) 0.0344(4) Uani 1 1 d . . . . . 
H27A H 0.5597 0.2482 0.8365 0.052 Uiso 1 1 calc R U . . . 
H27B H 0.4440 0.0987 0.7529 0.052 Uiso 1 1 calc R U . . . 
H27C H 0.4066 0.2059 0.8405 0.052 Uiso 1 1 calc R U . . . 
  
  
_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 C19 1.702(2) . ? 
S1 C16 1.7296(18) . ? 
S2 O2 1.4290(13) . ? 
S2 O3 1.4354(13) . ? 
S2 N2 1.6367(15) . ? 
S2 C20 1.7625(18) . ? 
O1 C1 1.376(2) . ? 
O1 C8 1.380(2) . ? 
N1 C7 1.301(2) . ? 
N1 C8 1.367(2) . ? 
N2 C15 1.437(2) . ? 
N2 C27 1.470(2) . ? 
C1 C2 1.383(3) . ? 
C1 C6 1.393(3) . ? 
C2 C3 1.387(3) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.383(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.379(3) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.400(3) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.463(3) . ? 
C7 C9 1.484(2) . ? 
C8 C15 1.359(2) . ? 
C9 C10 1.394(3) . ? 
C9 C14 1.394(3) . ? 
C10 C11 1.383(3) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.380(3) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.384(3) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.386(3) . ? 
C13 H13 0.9500 . ? 
C14 H14 0.9500 . ? 
C15 C16 1.457(2) . ? 
C16 C17 1.439(2) . ? 
C17 C18 1.440(3) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.348(3) . ? 
C18 H18 0.9500 . ? 
C19 H19 0.9500 . ? 
C20 C25 1.388(2) . ? 
C20 C21 1.389(3) . ? 
C21 C22 1.378(3) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.390(3) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.391(3) . ? 
C23 C26 1.502(3) . ? 
C24 C25 1.386(3) . ? 
C24 H24 0.9500 . ? 
C25 H25 0.9500 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
  
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 
C19 S1 C16 92.02(9) . . ? 
O2 S2 O3 120.34(8) . . ? 
O2 S2 N2 107.01(8) . . ? 
O3 S2 N2 105.97(8) . . ? 
O2 S2 C20 107.53(8) . . ? 
O3 S2 C20 107.65(8) . . ? 
N2 S2 C20 107.78(8) . . ? 
C1 O1 C8 118.39(14) . . ? 
C7 N1 C8 120.54(16) . . ? 
C15 N2 C27 118.31(14) . . ? 
C15 N2 S2 119.07(11) . . ? 
C27 N2 S2 119.90(13) . . ? 
O1 C1 C2 116.68(16) . . ? 
O1 C1 C6 121.10(16) . . ? 
C2 C1 C6 122.21(16) . . ? 
C1 C2 C3 118.28(18) . . ? 
C1 C2 H2 120.9 . . ? 
C3 C2 H2 120.9 . . ? 
C4 C3 C2 120.93(19) . . ? 
C4 C3 H3 119.5 . . ? 
C2 C3 H3 119.5 . . ? 
C5 C4 C3 120.05(18) . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 C6 120.60(19) . . ? 
C4 C5 H5 119.7 . . ? 
C6 C5 H5 119.7 . . ? 
C1 C6 C5 117.89(17) . . ? 
C1 C6 C7 116.54(16) . . ? 
C5 C6 C7 125.56(17) . . ? 
N1 C7 C6 121.14(16) . . ? 
N1 C7 C9 116.79(16) . . ? 
C6 C7 C9 122.02(15) . . ? 
C15 C8 N1 120.77(16) . . ? 
C15 C8 O1 117.21(15) . . ? 
N1 C8 O1 121.99(15) . . ? 
C10 C9 C14 119.26(17) . . ? 
C10 C9 C7 122.04(17) . . ? 
C14 C9 C7 118.70(16) . . ? 
C11 C10 C9 120.19(19) . . ? 
C11 C10 H10 119.9 . . ? 
C9 C10 H10 119.9 . . ? 
C12 C11 C10 120.32(19) . . ? 
C12 C11 H11 119.8 . . ? 
C10 C11 H11 119.8 . . ? 
C11 C12 C13 119.90(19) . . ? 
C11 C12 H12 120.0 . . ? 
C13 C12 H12 120.0 . . ? 
C12 C13 C14 120.29(19) . . ? 
C12 C13 H13 119.9 . . ? 
C14 C13 H13 119.9 . . ? 
C13 C14 C9 120.00(17) . . ? 
C13 C14 H14 120.0 . . ? 
C9 C14 H14 120.0 . . ? 
C8 C15 N2 119.75(16) . . ? 
C8 C15 C16 125.05(16) . . ? 
N2 C15 C16 114.86(14) . . ? 
C17 C16 C15 123.85(16) . . ? 
C17 C16 S1 111.40(13) . . ? 
C15 C16 S1 124.56(13) . . ? 
C16 C17 C18 109.14(17) . . ? 
C16 C17 H17 125.4 . . ? 
C18 C17 H17 125.4 . . ? 
C19 C18 C17 114.27(18) . . ? 
C19 C18 H18 122.9 . . ? 
C17 C18 H18 122.9 . . ? 
C18 C19 S1 113.17(16) . . ? 
C18 C19 H19 123.4 . . ? 
S1 C19 H19 123.4 . . ? 
C25 C20 C21 120.27(17) . . ? 
C25 C20 S2 119.53(14) . . ? 
C21 C20 S2 120.12(14) . . ? 
C22 C21 C20 119.50(17) . . ? 
C22 C21 H21 120.2 . . ? 
C20 C21 H21 120.2 . . ? 
C21 C22 C23 121.30(17) . . ? 
C21 C22 H22 119.3 . . ? 
C23 C22 H22 119.3 . . ? 
C22 C23 C24 118.45(17) . . ? 
C22 C23 C26 120.59(17) . . ? 
C24 C23 C26 120.94(17) . . ? 
C25 C24 C23 120.99(17) . . ? 
C25 C24 H24 119.5 . . ? 
C23 C24 H24 119.5 . . ? 
C24 C25 C20 119.44(17) . . ? 
C24 C25 H25 120.3 . . ? 
C20 C25 H25 120.3 . . ? 
C23 C26 H26A 109.5 . . ? 
C23 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C23 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
N2 C27 H27A 109.5 . . ? 
N2 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
N2 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 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 S2 N2 C15 38.06(14) . . . . ? 
O3 S2 N2 C15 167.64(12) . . . . ? 
C20 S2 N2 C15 -77.34(14) . . . . ? 
O2 S2 N2 C27 -160.93(14) . . . . ? 
O3 S2 N2 C27 -31.35(16) . . . . ? 
C20 S2 N2 C27 83.67(15) . . . . ? 
C8 O1 C1 C2 177.39(15) . . . . ? 
C8 O1 C1 C6 -3.5(2) . . . . ? 
O1 C1 C2 C3 -179.54(16) . . . . ? 
C6 C1 C2 C3 1.4(3) . . . . ? 
C1 C2 C3 C4 0.3(3) . . . . ? 
C2 C3 C4 C5 -1.0(3) . . . . ? 
C3 C4 C5 C6 0.0(3) . . . . ? 
O1 C1 C6 C5 178.64(16) . . . . ? 
C2 C1 C6 C5 -2.3(3) . . . . ? 
O1 C1 C6 C7 -1.0(2) . . . . ? 
C2 C1 C6 C7 178.05(17) . . . . ? 
C4 C5 C6 C1 1.6(3) . . . . ? 
C4 C5 C6 C7 -178.81(18) . . . . ? 
C8 N1 C7 C6 -0.5(3) . . . . ? 
C8 N1 C7 C9 -178.26(15) . . . . ? 
C1 C6 C7 N1 3.1(2) . . . . ? 
C5 C6 C7 N1 -176.50(17) . . . . ? 
C1 C6 C7 C9 -179.24(15) . . . . ? 
C5 C6 C7 C9 1.2(3) . . . . ? 
C7 N1 C8 C15 177.60(16) . . . . ? 
C7 N1 C8 O1 -4.4(3) . . . . ? 
C1 O1 C8 C15 -175.54(15) . . . . ? 
C1 O1 C8 N1 6.4(2) . . . . ? 
N1 C7 C9 C10 -132.88(19) . . . . ? 
C6 C7 C9 C10 49.4(3) . . . . ? 
N1 C7 C9 C14 46.4(2) . . . . ? 
C6 C7 C9 C14 -131.34(18) . . . . ? 
C14 C9 C10 C11 -0.9(3) . . . . ? 
C7 C9 C10 C11 178.36(18) . . . . ? 
C9 C10 C11 C12 1.7(3) . . . . ? 
C10 C11 C12 C13 -0.5(3) . . . . ? 
C11 C12 C13 C14 -1.5(3) . . . . ? 
C12 C13 C14 C9 2.2(3) . . . . ? 
C10 C9 C14 C13 -1.0(3) . . . . ? 
C7 C9 C14 C13 179.65(17) . . . . ? 
N1 C8 C15 N2 -179.83(14) . . . . ? 
O1 C8 C15 N2 2.1(2) . . . . ? 
N1 C8 C15 C16 7.2(3) . . . . ? 
O1 C8 C15 C16 -170.85(15) . . . . ? 
C27 N2 C15 C8 -70.4(2) . . . . ? 
S2 N2 C15 C8 90.93(18) . . . . ? 
C27 N2 C15 C16 103.24(18) . . . . ? 
S2 N2 C15 C16 -95.45(16) . . . . ? 
C8 C15 C16 C17 177.82(17) . . . . ? 
N2 C15 C16 C17 4.6(2) . . . . ? 
C8 C15 C16 S1 3.3(3) . . . . ? 
N2 C15 C16 S1 -169.94(12) . . . . ? 
C19 S1 C16 C17 0.55(14) . . . . ? 
C19 S1 C16 C15 175.67(16) . . . . ? 
C15 C16 C17 C18 -175.95(16) . . . . ? 
S1 C16 C17 C18 -0.80(19) . . . . ? 
C16 C17 C18 C19 0.7(2) . . . . ? 
C17 C18 C19 S1 -0.3(2) . . . . ? 
C16 S1 C19 C18 -0.14(16) . . . . ? 
O2 S2 C20 C25 -18.77(17) . . . . ? 
O3 S2 C20 C25 -149.80(15) . . . . ? 
N2 S2 C20 C25 96.29(15) . . . . ? 
O2 S2 C20 C21 164.37(15) . . . . ? 
O3 S2 C20 C21 33.34(18) . . . . ? 
N2 S2 C20 C21 -80.57(16) . . . . ? 
C25 C20 C21 C22 0.0(3) . . . . ? 
S2 C20 C21 C22 176.85(15) . . . . ? 
C20 C21 C22 C23 -1.9(3) . . . . ? 
C21 C22 C23 C24 2.0(3) . . . . ? 
C21 C22 C23 C26 -176.21(19) . . . . ? 
C22 C23 C24 C25 -0.3(3) . . . . ? 
C26 C23 C24 C25 177.94(17) . . . . ? 
C23 C24 C25 C20 -1.5(3) . . . . ? 
C21 C20 C25 C24 1.7(3) . . . . ? 
S2 C20 C25 C24 -175.18(14) . . . . ? 
  
_refine_diff_density_max    0.495 
_refine_diff_density_min   -0.471 
_refine_diff_density_rms    0.049 
  
_shelxl_version_number 2013-4 
  
  
  
