 
data_cd17320 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H22 N2 O4 S' 
_chemical_formula_weight          470.52 
  
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       orthorhombic 
_space_group_IT_number            61 
_space_group_name_H-M_alt         'P b c a' 
_space_group_name_Hall            '-P 2ac 2ab' 
  
_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+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
  
_cell_length_a                    12.4500(13) 
_cell_length_b                    17.1118(19) 
_cell_length_c                    20.259(2) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      4316.0(8) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4608 
_cell_measurement_theta_min       4.511 
_cell_measurement_theta_max       50.291 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.448 
_exptl_crystal_F_000              1968 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.170 
_exptl_crystal_size_min           0.130 
_exptl_absorpt_coefficient_mu     0.190 
_shelx_estimated_absorpt_T_min    0.963 
_shelx_estimated_absorpt_T_max    0.976 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6371 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             23513 
_diffrn_reflns_av_unetI/netI      0.0288 
_diffrn_reflns_av_R_equivalents   0.0430 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.011 
_diffrn_reflns_theta_max          25.500 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              4022 
_reflns_number_gt                 3344 
_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 SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'Bruker SHELXTL' 
_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)+(0.0606P)²+1.6469P] 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      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          4022 
_refine_ls_number_parameters      309 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0596 
_refine_ls_R_factor_gt            0.0490 
_refine_ls_wR_factor_ref          0.1239 
_refine_ls_wR_factor_gt           0.1171 
_refine_ls_goodness_of_fit_ref    1.095 
_refine_ls_restrained_S_all       1.095 
_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 0.25213(4) 1.16548(3) 0.41182(3) 0.03764(18) Uani 1 1 d . . . . . 
N1 N 0.44649(13) 1.04875(11) 0.29601(9) 0.0355(4) Uani 1 1 d . . . . . 
N2 N 0.17906(13) 1.08384(10) 0.41376(8) 0.0309(4) Uani 1 1 d . . . . . 
O1 O 0.06474(11) 0.92136(9) 0.32916(8) 0.0384(4) Uani 1 1 d . . . . . 
O2 O 0.29228(12) 1.09354(9) 0.24762(8) 0.0401(4) Uani 1 1 d . . . . . 
O3 O 0.23524(14) 1.20331(11) 0.47323(8) 0.0565(5) Uani 1 1 d . . . . . 
O4 O 0.35773(12) 1.14373(10) 0.39358(9) 0.0492(4) Uani 1 1 d . . . . . 
C1 C 0.06948(16) 1.08744(12) 0.43386(10) 0.0307(5) Uani 1 1 d . . . . . 
C2 C 0.01680(19) 1.13988(13) 0.47515(10) 0.0387(5) Uani 1 1 d . . . . . 
H2 H 0.0530 1.1814 0.4947 0.046 Uiso 1 1 calc R U . . . 
C3 C -0.09131(19) 1.12782(14) 0.48588(11) 0.0417(6) Uani 1 1 d . . . . . 
H3 H -0.1283 1.1617 0.5137 0.050 Uiso 1 1 calc R U . . . 
C4 C -0.14667(18) 1.06655(14) 0.45640(12) 0.0425(6) Uani 1 1 d . . . . . 
H4 H -0.2197 1.0605 0.4645 0.051 Uiso 1 1 calc R U . . . 
C5 C -0.09510(18) 1.01506(13) 0.41556(11) 0.0378(5) Uani 1 1 d . . . . . 
H5 H -0.1320 0.9739 0.3959 0.045 Uiso 1 1 calc R U . . . 
C6 C 0.01406(16) 1.02599(12) 0.40424(9) 0.0309(4) Uani 1 1 d . . . . . 
C7 C 0.09123(16) 0.98592(12) 0.36453(10) 0.0292(4) Uani 1 1 d . . . . . 
C8 C 0.18788(15) 1.01999(11) 0.36778(9) 0.0276(4) Uani 1 1 d . . . . . 
C9 C 0.28567(15) 0.99052(11) 0.33201(10) 0.0280(4) Uani 1 1 d . . . . . 
C10 C 0.24704(15) 0.92434(11) 0.28623(9) 0.0270(4) Uani 1 1 d . . . . . 
C11 C 0.14387(15) 0.89435(12) 0.28663(10) 0.0298(4) Uani 1 1 d . . . . . 
C12 C 0.11123(16) 0.83522(12) 0.24389(11) 0.0337(5) Uani 1 1 d . . . . . 
H12 H 0.0415 0.8158 0.2458 0.040 Uiso 1 1 calc R U . . . 
C13 C 0.18317(16) 0.80599(12) 0.19888(10) 0.0315(5) Uani 1 1 d . . . . . 
C14 C 0.28800(17) 0.83471(12) 0.19717(10) 0.0316(5) Uani 1 1 d . . . . . 
C15 C 0.31881(15) 0.89288(12) 0.24035(10) 0.0307(5) Uani 1 1 d . . . . . 
H15 H 0.3889 0.9116 0.2389 0.037 Uiso 1 1 calc R U . . . 
C16 C 0.16721(17) 0.74609(13) 0.14560(11) 0.0389(5) Uani 1 1 d . . . . . 
H16A H 0.1277 0.7679 0.1087 0.047 Uiso 1 1 calc R U . . . 
H16B H 0.1289 0.7009 0.1623 0.047 Uiso 1 1 calc R U . . . 
C17 C 0.28157(18) 0.72453(13) 0.12544(11) 0.0411(5) Uani 1 1 d . . . . . 
H17A H 0.3060 0.6788 0.1495 0.049 Uiso 1 1 calc R U . . . 
H17B H 0.2852 0.7136 0.0785 0.049 Uiso 1 1 calc R U . . . 
C18 C 0.34995(19) 0.79556(13) 0.14273(11) 0.0413(5) Uani 1 1 d . . . . . 
H18A H 0.4207 0.7799 0.1578 0.050 Uiso 1 1 calc R U . . . 
H18B H 0.3577 0.8300 0.1050 0.050 Uiso 1 1 calc R U . . . 
C19 C 0.33893(16) 1.05199(12) 0.28651(10) 0.0309(5) Uani 1 1 d . . . . . 
C20 C 0.47269(16) 1.00063(13) 0.34960(11) 0.0360(5) Uani 1 1 d . . . . . 
C21 C 0.38079(16) 0.96470(12) 0.37390(10) 0.0322(5) Uani 1 1 d . . . . . 
C22 C 0.3871(2) 0.91352(14) 0.42627(11) 0.0423(6) Uani 1 1 d . . . . . 
H22 H 0.3261 0.8886 0.4423 0.051 Uiso 1 1 calc R U . . . 
C23 C 0.4872(2) 0.90020(16) 0.45452(13) 0.0563(7) Uani 1 1 d . . . . . 
H23 H 0.4932 0.8664 0.4902 0.068 Uiso 1 1 calc R U . . . 
C24 C 0.5779(2) 0.93672(17) 0.43007(15) 0.0600(8) Uani 1 1 d . . . . . 
H24 H 0.6440 0.9270 0.4498 0.072 Uiso 1 1 calc R U . . . 
C25 C 0.57280(18) 0.98712(15) 0.37715(14) 0.0505(7) Uani 1 1 d . . . . . 
H25 H 0.6341 1.0111 0.3606 0.061 Uiso 1 1 calc R U . . . 
C26 C 0.51808(18) 1.10561(15) 0.26634(14) 0.0513(6) Uani 1 1 d . . . . . 
H26A H 0.4933 1.1181 0.2227 0.077 Uiso 1 1 calc R U . . . 
H26B H 0.5892 1.0842 0.2638 0.077 Uiso 1 1 calc R U . . . 
H26C H 0.5191 1.1521 0.2928 0.077 Uiso 1 1 calc R U . . . 
C27 C 0.1935(2) 1.22200(14) 0.34918(13) 0.0515(6) Uani 1 1 d . . . . . 
H27A H 0.2317 1.2705 0.3451 0.077 Uiso 1 1 calc R U . . . 
H27B H 0.1198 1.2323 0.3600 0.077 Uiso 1 1 calc R U . . . 
H27C H 0.1970 1.1941 0.3081 0.077 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 O4 1.4154(17) . ? 
S1 O3 1.4181(17) . ? 
S1 N2 1.6677(18) . ? 
S1 C27 1.754(3) . ? 
N1 C19 1.354(3) . ? 
N1 C20 1.401(3) . ? 
N1 C26 1.450(3) . ? 
N2 C1 1.425(3) . ? 
N2 C8 1.440(2) . ? 
O1 C7 1.357(2) . ? 
O1 C11 1.388(2) . ? 
O2 C19 1.210(3) . ? 
C1 C2 1.391(3) . ? 
C1 C6 1.394(3) . ? 
C2 C3 1.379(3) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.390(3) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.369(3) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.391(3) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.429(3) . ? 
C7 C8 1.339(3) . ? 
C8 C9 1.504(3) . ? 
C9 C21 1.522(3) . ? 
C9 C10 1.541(3) . ? 
C9 C19 1.548(3) . ? 
C10 C11 1.383(3) . ? 
C10 C15 1.397(3) . ? 
C11 C12 1.392(3) . ? 
C12 C13 1.373(3) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.395(3) . ? 
C13 C16 1.502(3) . ? 
C14 C15 1.380(3) . ? 
C14 C18 1.503(3) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.526(3) . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C17 C18 1.525(3) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C20 C25 1.385(3) . ? 
C20 C21 1.389(3) . ? 
C21 C22 1.378(3) . ? 
C22 C23 1.390(3) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.382(4) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.377(4) . ? 
C24 H24 0.9300 . ? 
C25 H25 0.9300 . ? 
C26 H26A 0.9600 . ? 
C26 H26B 0.9600 . ? 
C26 H26C 0.9600 . ? 
C27 H27A 0.9600 . ? 
C27 H27B 0.9600 . ? 
C27 H27C 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 
O4 S1 O3 119.13(10) . . ? 
O4 S1 N2 107.01(9) . . ? 
O3 S1 N2 106.30(10) . . ? 
O4 S1 C27 110.02(12) . . ? 
O3 S1 C27 108.75(12) . . ? 
N2 S1 C27 104.60(11) . . ? 
C19 N1 C20 111.37(17) . . ? 
C19 N1 C26 121.4(2) . . ? 
C20 N1 C26 124.92(18) . . ? 
C1 N2 C8 106.90(16) . . ? 
C1 N2 S1 119.52(14) . . ? 
C8 N2 S1 125.37(13) . . ? 
C7 O1 C11 115.22(15) . . ? 
C2 C1 C6 120.82(19) . . ? 
C2 C1 N2 130.6(2) . . ? 
C6 C1 N2 108.56(17) . . ? 
C3 C2 C1 117.3(2) . . ? 
C3 C2 H2 121.4 . . ? 
C1 C2 H2 121.4 . . ? 
C2 C3 C4 122.0(2) . . ? 
C2 C3 H3 119.0 . . ? 
C4 C3 H3 119.0 . . ? 
C5 C4 C3 120.9(2) . . ? 
C5 C4 H4 119.6 . . ? 
C3 C4 H4 119.6 . . ? 
C4 C5 C6 118.1(2) . . ? 
C4 C5 H5 120.9 . . ? 
C6 C5 H5 120.9 . . ? 
C5 C6 C1 120.95(19) . . ? 
C5 C6 C7 133.3(2) . . ? 
C1 C6 C7 105.76(17) . . ? 
C8 C7 O1 126.79(18) . . ? 
C8 C7 C6 111.58(18) . . ? 
O1 C7 C6 121.64(17) . . ? 
C7 C8 N2 107.09(17) . . ? 
C7 C8 C9 123.91(18) . . ? 
N2 C8 C9 128.89(17) . . ? 
C8 C9 C21 117.28(16) . . ? 
C8 C9 C10 106.49(15) . . ? 
C21 C9 C10 111.42(16) . . ? 
C8 C9 C19 113.94(16) . . ? 
C21 C9 C19 101.30(16) . . ? 
C10 C9 C19 105.94(15) . . ? 
C11 C10 C15 117.05(18) . . ? 
C11 C10 C9 123.99(17) . . ? 
C15 C10 C9 118.95(17) . . ? 
C10 C11 O1 122.63(18) . . ? 
C10 C11 C12 122.48(18) . . ? 
O1 C11 C12 114.88(17) . . ? 
C13 C12 C11 119.17(18) . . ? 
C13 C12 H12 120.4 . . ? 
C11 C12 H12 120.4 . . ? 
C12 C13 C14 119.91(19) . . ? 
C12 C13 C16 129.79(19) . . ? 
C14 C13 C16 110.27(18) . . ? 
C15 C14 C13 119.90(19) . . ? 
C15 C14 C18 130.10(19) . . ? 
C13 C14 C18 109.95(18) . . ? 
C14 C15 C10 121.47(18) . . ? 
C14 C15 H15 119.3 . . ? 
C10 C15 H15 119.3 . . ? 
C13 C16 C17 103.53(17) . . ? 
C13 C16 H16A 111.1 . . ? 
C17 C16 H16A 111.1 . . ? 
C13 C16 H16B 111.1 . . ? 
C17 C16 H16B 111.1 . . ? 
H16A C16 H16B 109.0 . . ? 
C18 C17 C16 105.46(18) . . ? 
C18 C17 H17A 110.6 . . ? 
C16 C17 H17A 110.6 . . ? 
C18 C17 H17B 110.6 . . ? 
C16 C17 H17B 110.6 . . ? 
H17A C17 H17B 108.8 . . ? 
C14 C18 C17 103.73(17) . . ? 
C14 C18 H18A 111.0 . . ? 
C17 C18 H18A 111.0 . . ? 
C14 C18 H18B 111.0 . . ? 
C17 C18 H18B 111.0 . . ? 
H18A C18 H18B 109.0 . . ? 
O2 C19 N1 126.3(2) . . ? 
O2 C19 C9 125.56(18) . . ? 
N1 C19 C9 108.13(18) . . ? 
C25 C20 C21 121.6(2) . . ? 
C25 C20 N1 128.3(2) . . ? 
C21 C20 N1 110.06(17) . . ? 
C22 C21 C20 120.5(2) . . ? 
C22 C21 C9 131.2(2) . . ? 
C20 C21 C9 108.34(18) . . ? 
C21 C22 C23 118.2(2) . . ? 
C21 C22 H22 120.9 . . ? 
C23 C22 H22 120.9 . . ? 
C24 C23 C22 120.7(2) . . ? 
C24 C23 H23 119.6 . . ? 
C22 C23 H23 119.6 . . ? 
C25 C24 C23 121.6(2) . . ? 
C25 C24 H24 119.2 . . ? 
C23 C24 H24 119.2 . . ? 
C24 C25 C20 117.4(2) . . ? 
C24 C25 H25 121.3 . . ? 
C20 C25 H25 121.3 . . ? 
N1 C26 H26A 109.5 . . ? 
N1 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
N1 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
S1 C27 H27A 109.5 . . ? 
S1 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
S1 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 
O4 S1 N2 C1 177.05(15) . . . . ? 
O3 S1 N2 C1 48.74(17) . . . . ? 
C27 S1 N2 C1 -66.23(17) . . . . ? 
O4 S1 N2 C8 -38.71(19) . . . . ? 
O3 S1 N2 C8 -167.01(16) . . . . ? 
C27 S1 N2 C8 78.01(18) . . . . ? 
C8 N2 C1 C2 -176.9(2) . . . . ? 
S1 N2 C1 C2 -26.7(3) . . . . ? 
C8 N2 C1 C6 2.9(2) . . . . ? 
S1 N2 C1 C6 153.04(14) . . . . ? 
C6 C1 C2 C3 0.7(3) . . . . ? 
N2 C1 C2 C3 -179.5(2) . . . . ? 
C1 C2 C3 C4 -0.7(3) . . . . ? 
C2 C3 C4 C5 0.5(4) . . . . ? 
C3 C4 C5 C6 -0.2(3) . . . . ? 
C4 C5 C6 C1 0.3(3) . . . . ? 
C4 C5 C6 C7 -178.5(2) . . . . ? 
C2 C1 C6 C5 -0.5(3) . . . . ? 
N2 C1 C6 C5 179.67(18) . . . . ? 
C2 C1 C6 C7 178.51(18) . . . . ? 
N2 C1 C6 C7 -1.3(2) . . . . ? 
C11 O1 C7 C8 -7.9(3) . . . . ? 
C11 O1 C7 C6 172.32(18) . . . . ? 
C5 C6 C7 C8 177.9(2) . . . . ? 
C1 C6 C7 C8 -0.9(2) . . . . ? 
C5 C6 C7 O1 -2.3(4) . . . . ? 
C1 C6 C7 O1 178.87(18) . . . . ? 
O1 C7 C8 N2 -177.05(18) . . . . ? 
C6 C7 C8 N2 2.7(2) . . . . ? 
O1 C7 C8 C9 -0.6(3) . . . . ? 
C6 C7 C8 C9 179.16(17) . . . . ? 
C1 N2 C8 C7 -3.5(2) . . . . ? 
S1 N2 C8 C7 -151.34(15) . . . . ? 
C1 N2 C8 C9 -179.63(19) . . . . ? 
S1 N2 C8 C9 32.5(3) . . . . ? 
C7 C8 C9 C21 -117.8(2) . . . . ? 
N2 C8 C9 C21 57.8(3) . . . . ? 
C7 C8 C9 C10 7.7(3) . . . . ? 
N2 C8 C9 C10 -176.71(18) . . . . ? 
C7 C8 C9 C19 124.1(2) . . . . ? 
N2 C8 C9 C19 -60.3(3) . . . . ? 
C8 C9 C10 C11 -7.2(3) . . . . ? 
C21 C9 C10 C11 121.8(2) . . . . ? 
C19 C9 C10 C11 -128.8(2) . . . . ? 
C8 C9 C10 C15 171.62(17) . . . . ? 
C21 C9 C10 C15 -59.4(2) . . . . ? 
C19 C9 C10 C15 50.0(2) . . . . ? 
C15 C10 C11 O1 -179.10(18) . . . . ? 
C9 C10 C11 O1 -0.3(3) . . . . ? 
C15 C10 C11 C12 0.3(3) . . . . ? 
C9 C10 C11 C12 179.08(18) . . . . ? 
C7 O1 C11 C10 8.1(3) . . . . ? 
C7 O1 C11 C12 -171.33(18) . . . . ? 
C10 C11 C12 C13 -0.9(3) . . . . ? 
O1 C11 C12 C13 178.47(18) . . . . ? 
C11 C12 C13 C14 1.1(3) . . . . ? 
C11 C12 C13 C16 -176.4(2) . . . . ? 
C12 C13 C14 C15 -0.6(3) . . . . ? 
C16 C13 C14 C15 177.38(19) . . . . ? 
C12 C13 C14 C18 -178.29(19) . . . . ? 
C16 C13 C14 C18 -0.4(2) . . . . ? 
C13 C14 C15 C10 -0.1(3) . . . . ? 
C18 C14 C15 C10 177.1(2) . . . . ? 
C11 C10 C15 C14 0.3(3) . . . . ? 
C9 C10 C15 C14 -178.61(18) . . . . ? 
C12 C13 C16 C17 -166.0(2) . . . . ? 
C14 C13 C16 C17 16.4(2) . . . . ? 
C13 C16 C17 C18 -25.5(2) . . . . ? 
C15 C14 C18 C17 166.7(2) . . . . ? 
C13 C14 C18 C17 -15.8(2) . . . . ? 
C16 C17 C18 C14 25.4(2) . . . . ? 
C20 N1 C19 O2 173.6(2) . . . . ? 
C26 N1 C19 O2 9.9(3) . . . . ? 
C20 N1 C19 C9 -8.8(2) . . . . ? 
C26 N1 C19 C9 -172.50(18) . . . . ? 
C8 C9 C19 O2 -46.9(3) . . . . ? 
C21 C9 C19 O2 -173.8(2) . . . . ? 
C10 C9 C19 O2 69.8(2) . . . . ? 
C8 C9 C19 N1 135.51(18) . . . . ? 
C21 C9 C19 N1 8.6(2) . . . . ? 
C10 C9 C19 N1 -107.76(18) . . . . ? 
C19 N1 C20 C25 -175.2(2) . . . . ? 
C26 N1 C20 C25 -12.2(3) . . . . ? 
C19 N1 C20 C21 5.2(2) . . . . ? 
C26 N1 C20 C21 168.2(2) . . . . ? 
C25 C20 C21 C22 -0.6(3) . . . . ? 
N1 C20 C21 C22 179.02(18) . . . . ? 
C25 C20 C21 C9 -178.8(2) . . . . ? 
N1 C20 C21 C9 0.9(2) . . . . ? 
C8 C9 C21 C22 51.9(3) . . . . ? 
C10 C9 C21 C22 -71.2(3) . . . . ? 
C19 C9 C21 C22 176.5(2) . . . . ? 
C8 C9 C21 C20 -130.24(18) . . . . ? 
C10 C9 C21 C20 106.71(19) . . . . ? 
C19 C9 C21 C20 -5.6(2) . . . . ? 
C20 C21 C22 C23 1.1(3) . . . . ? 
C9 C21 C22 C23 178.8(2) . . . . ? 
C21 C22 C23 C24 -0.8(4) . . . . ? 
C22 C23 C24 C25 -0.2(4) . . . . ? 
C23 C24 C25 C20 0.7(4) . . . . ? 
C21 C20 C25 C24 -0.3(3) . . . . ? 
N1 C20 C25 C24 -179.9(2) . . . . ? 
  
_refine_diff_density_max    0.328 
_refine_diff_density_min   -0.248 
_refine_diff_density_rms    0.051 
  
_shelxl_version_number 2013-4 
  
  
  
