 
data_gc241 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C31 H36 Cl N3 O2 S' 
_chemical_formula_weight          550.14 
 
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            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    10.4511(7) 
_cell_length_b                    9.1426(6) 
_cell_length_c                    16.1139(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.8580(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      1481.09(17) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           1.14 
_exptl_crystal_size_mid           0.62 
_exptl_crystal_size_min           0.27 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.234 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              584 
_exptl_absorpt_coefficient_mu     0.231 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.7791 
_exptl_absorpt_correction_T_max   0.9406 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             9757 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0528 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.03 
_diffrn_reflns_theta_max          32.07 
_reflns_number_total              9757 
_reflns_number_gt                 9521 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1059P)²+0.1801P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.12(6) 
_refine_ls_number_reflns          9757 
_refine_ls_number_parameters      350 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0603 
_refine_ls_R_factor_gt            0.0595 
_refine_ls_wR_factor_ref          0.1523 
_refine_ls_wR_factor_gt           0.1511 
_refine_ls_goodness_of_fit_ref    1.083 
_refine_ls_restrained_S_all       1.083 
_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 0.75137(8) 0.22670(8) 0.07398(4) 0.0496(2) Uani 1 1 d . . . 
Cl1 Cl 0.60076(7) 0.77285(7) 0.07693(4) 0.04227(15) Uani 1 1 d . . . 
N1 N 0.80683(14) 0.54065(19) 0.27438(10) 0.0205(3) Uani 1 1 d . . . 
O2 O 0.7973(4) 0.2381(4) -0.00478(14) 0.0973(14) Uani 1 1 d . . . 
C100 C 0.82202(16) 0.6020(2) 0.34786(11) 0.0179(3) Uani 1 1 d . . . 
O1 O 0.66013(15) 0.31327(18) 0.30108(10) 0.0275(3) Uani 1 1 d . . . 
N3 N 0.46536(16) 0.3905(2) 0.21162(12) 0.0252(3) Uani 1 1 d . . . 
C1 C 1.1844(2) -0.1224(3) 0.32378(19) 0.0413(6) Uani 1 1 d . . . 
H1A H 1.1446 -0.2000 0.3505 0.062 Uiso 1 1 calc R . . 
H1B H 1.2350 -0.0560 0.3686 0.062 Uiso 1 1 calc R . . 
H1C H 1.2440 -0.1658 0.2930 0.062 Uiso 1 1 calc R . . 
C2 C 1.0765(2) -0.0386(2) 0.26132(15) 0.0283(4) Uani 1 1 d . . . 
C3 C 0.9693(2) 0.0181(3) 0.28739(16) 0.0327(4) Uani 1 1 d . . . 
H3 H 0.9640 0.0002 0.3444 0.039 Uiso 1 1 calc R . . 
C4 C 0.8709(2) 0.0997(3) 0.23189(16) 0.0352(5) Uani 1 1 d . . . 
H4 H 0.7991 0.1385 0.2506 0.042 Uiso 1 1 calc R . . 
C5 C 0.8788(2) 0.1239(3) 0.14818(15) 0.0338(5) Uani 1 1 d . . . 
N2 N 0.78339(17) 0.3798(2) 0.13052(10) 0.0233(3) Uani 1 1 d . . . 
H6 H 0.847(3) 0.388(4) 0.165(2) 0.028 Uiso 1 1 d . . . 
C7 C 0.68574(18) 0.4941(2) 0.12423(11) 0.0209(3) Uani 1 1 d . . . 
H7 H 0.5983 0.4552 0.0891 0.025 Uiso 1 1 calc R . . 
C8 C 0.67223(17) 0.5267(2) 0.21589(11) 0.0192(3) Uani 1 1 d . . . 
H8 H 0.6224 0.6203 0.2152 0.023 Uiso 1 1 calc R . . 
C9 C 0.70977(16) 0.6647(2) 0.37869(11) 0.0182(3) Uani 1 1 d . . . 
C10 C 0.6672(2) 0.5902(2) 0.44153(14) 0.0280(4) Uani 1 1 d . . . 
H10 H 0.7094 0.5013 0.4646 0.034 Uiso 1 1 calc R . . 
C11 C 0.5633(2) 0.6449(3) 0.47080(17) 0.0329(5) Uani 1 1 d . . . 
H11 H 0.5342 0.5932 0.5134 0.040 Uiso 1 1 calc R . . 
C12 C 0.50212(19) 0.7754(3) 0.43757(15) 0.0289(4) Uani 1 1 d . . . 
H12 H 0.4311 0.8130 0.4575 0.035 Uiso 1 1 calc R . . 
C13 C 1.0807(2) -0.0140(3) 0.17705(17) 0.0328(4) Uani 1 1 d . . . 
H13 H 1.1522 -0.0526 0.1581 0.039 Uiso 1 1 calc R . . 
C14 C 0.9814(3) 0.0666(3) 0.11982(16) 0.0354(5) Uani 1 1 d . . . 
H14 H 0.9844 0.0817 0.0621 0.042 Uiso 1 1 calc R . . 
C15 C 0.7214(2) 0.6276(2) 0.07531(14) 0.0281(4) Uani 1 1 d . . . 
C16 C 0.8589(3) 0.6910(3) 0.11471(19) 0.0408(5) Uani 1 1 d . . . 
H16A H 0.9262 0.6156 0.1164 0.061 Uiso 1 1 calc R . . 
H16B H 0.8655 0.7247 0.1735 0.061 Uiso 1 1 calc R . . 
H16C H 0.8737 0.7735 0.0797 0.061 Uiso 1 1 calc R . . 
C17 C 0.7022(4) 0.5885(4) -0.01922(16) 0.0505(7) Uani 1 1 d . . . 
H17A H 0.7277 0.6720 -0.0494 0.076 Uiso 1 1 calc R . . 
H17B H 0.6086 0.5643 -0.0458 0.076 Uiso 1 1 calc R . . 
H17C H 0.7579 0.5040 -0.0233 0.076 Uiso 1 1 calc R . . 
C18 C 0.59853(18) 0.4008(2) 0.24705(11) 0.0212(3) Uani 1 1 d . . . 
C19 C 0.3912(2) 0.2741(3) 0.24097(13) 0.0288(4) Uani 1 1 d . . . 
H19A H 0.4536 0.2126 0.2843 0.035 Uiso 1 1 calc R . . 
H19B H 0.3468 0.2111 0.1915 0.035 Uiso 1 1 calc R . . 
C20 C 0.2876(3) 0.3387(4) 0.28049(18) 0.0430(6) Uani 1 1 d . . . 
H20A H 0.3325 0.3911 0.3343 0.052 Uiso 1 1 calc R . . 
H20B H 0.2335 0.2591 0.2953 0.052 Uiso 1 1 calc R . . 
C21 C 0.1974(3) 0.4440(5) 0.2179(2) 0.0568(10) Uani 1 1 d . . . 
H21A H 0.1452 0.3894 0.1668 0.068 Uiso 1 1 calc R . . 
H21B H 0.1344 0.4898 0.2461 0.068 Uiso 1 1 calc R . . 
C22 C 0.2782(3) 0.5619(3) 0.18953(16) 0.0387(5) Uani 1 1 d . . . 
H22A H 0.3234 0.6230 0.2397 0.046 Uiso 1 1 calc R . . 
H22B H 0.2183 0.6258 0.1463 0.046 Uiso 1 1 calc R . . 
C23 C 0.38158(18) 0.4935(2) 0.15055(12) 0.0234(3) Uani 1 1 d . . . 
H23A H 0.3362 0.4414 0.0967 0.028 Uiso 1 1 calc R . . 
H23B H 0.4378 0.5712 0.1361 0.028 Uiso 1 1 calc R . . 
C24 C 0.5447(2) 0.8503(2) 0.37547(14) 0.0265(4) Uani 1 1 d . . . 
H24 H 0.5026 0.9394 0.3528 0.032 Uiso 1 1 calc R . . 
C25 C 0.64911(18) 0.7960(2) 0.34574(12) 0.0219(3) Uani 1 1 d . . . 
H25 H 0.6785 0.8482 0.3034 0.026 Uiso 1 1 calc R . . 
C26 C 0.95694(16) 0.6103(2) 0.40860(11) 0.0175(3) Uani 1 1 d . . . 
C27 C 1.05794(17) 0.5149(2) 0.40030(11) 0.0192(3) Uani 1 1 d . . . 
H27 H 1.0402 0.4446 0.3552 0.023 Uiso 1 1 calc R . . 
C28 C 1.18409(17) 0.5231(2) 0.45813(12) 0.0219(3) Uani 1 1 d . . . 
H28 H 1.2520 0.4578 0.4526 0.026 Uiso 1 1 calc R . . 
C29 C 1.21090(17) 0.6265(2) 0.52378(12) 0.0226(3) Uani 1 1 d . . . 
H29 H 1.2973 0.6322 0.5627 0.027 Uiso 1 1 calc R . . 
C30 C 1.11222(18) 0.7211(2) 0.53275(12) 0.0235(3) Uani 1 1 d . . . 
H30 H 1.1308 0.7918 0.5777 0.028 Uiso 1 1 calc R . . 
C31 C 0.98469(17) 0.7123(2) 0.47537(12) 0.0225(3) Uani 1 1 d . . . 
H31 H 0.9166 0.7763 0.4821 0.027 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 1.478(3) . ? 
S1 N2 1.6537(19) . ? 
S1 C5 1.793(2) . ? 
Cl1 C15 1.837(2) . ? 
N1 C100 1.280(2) . ? 
N1 C8 1.469(2) . ? 
C100 C26 1.483(2) . ? 
C100 C9 1.507(2) . ? 
O1 C18 1.228(2) . ? 
N3 C18 1.356(2) . ? 
N3 C23 1.467(2) . ? 
N3 C19 1.469(3) . ? 
C1 C2 1.501(3) . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C2 C13 1.389(3) . ? 
C2 C3 1.399(3) . ? 
C3 C4 1.382(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.392(4) . ? 
C4 H4 0.9500 . ? 
C5 C14 1.379(3) . ? 
N2 C7 1.445(3) . ? 
N2 H6 0.75(3) . ? 
C7 C8 1.551(2) . ? 
C7 C15 1.552(3) . ? 
C7 H7 1.0000 . ? 
C8 C18 1.543(3) . ? 
C8 H8 1.0000 . ? 
C9 C10 1.391(3) . ? 
C9 C25 1.393(2) . ? 
C10 C11 1.389(3) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.390(3) . ? 
C11 H11 0.9500 . ? 
C12 C24 1.383(3) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.395(3) . ? 
C13 H13 0.9500 . ? 
C14 H14 0.9500 . ? 
C15 C16 1.518(3) . ? 
C15 C17 1.524(3) . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C19 C20 1.518(3) . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C21 1.520(4) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.515(4) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C23 1.524(3) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 C25 1.398(3) . ? 
C24 H24 0.9500 . ? 
C25 H25 0.9500 . ? 
C26 C31 1.393(2) . ? 
C26 C27 1.404(2) . ? 
C27 C28 1.393(2) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.389(3) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.384(3) . ? 
C29 H29 0.9500 . ? 
C30 C31 1.402(2) . ? 
C30 H30 0.9500 . ? 
C31 H31 0.9500 . ? 
 
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 N2 110.42(18) . . ? 
O2 S1 C5 104.65(15) . . ? 
N2 S1 C5 94.27(9) . . ? 
C100 N1 C8 119.10(15) . . ? 
N1 C100 C26 119.22(15) . . ? 
N1 C100 C9 124.11(15) . . ? 
C26 C100 C9 116.65(15) . . ? 
C18 N3 C23 126.42(17) . . ? 
C18 N3 C19 119.13(17) . . ? 
C23 N3 C19 114.21(16) . . ? 
C2 C1 H1A 109.5 . . ? 
C2 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
C2 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
C13 C2 C3 118.4(2) . . ? 
C13 C2 C1 121.3(2) . . ? 
C3 C2 C1 120.3(2) . . ? 
C4 C3 C2 121.4(2) . . ? 
C4 C3 H3 119.3 . . ? 
C2 C3 H3 119.3 . . ? 
C3 C4 C5 118.8(2) . . ? 
C3 C4 H4 120.6 . . ? 
C5 C4 H4 120.6 . . ? 
C14 C5 C4 121.2(2) . . ? 
C14 C5 S1 118.79(19) . . ? 
C4 C5 S1 119.96(18) . . ? 
C7 N2 S1 122.75(13) . . ? 
C7 N2 H6 116(2) . . ? 
S1 N2 H6 120(2) . . ? 
N2 C7 C8 108.58(14) . . ? 
N2 C7 C15 109.95(16) . . ? 
C8 C7 C15 115.45(16) . . ? 
N2 C7 H7 107.5 . . ? 
C8 C7 H7 107.5 . . ? 
C15 C7 H7 107.5 . . ? 
N1 C8 C18 109.36(14) . . ? 
N1 C8 C7 107.89(14) . . ? 
C18 C8 C7 110.51(15) . . ? 
N1 C8 H8 109.7 . . ? 
C18 C8 H8 109.7 . . ? 
C7 C8 H8 109.7 . . ? 
C10 C9 C25 119.80(16) . . ? 
C10 C9 C100 119.10(16) . . ? 
C25 C9 C100 121.10(16) . . ? 
C11 C10 C9 120.39(19) . . ? 
C11 C10 H10 119.8 . . ? 
C9 C10 H10 119.8 . . ? 
C10 C11 C12 119.9(2) . . ? 
C10 C11 H11 120.1 . . ? 
C12 C11 H11 120.1 . . ? 
C24 C12 C11 119.94(18) . . ? 
C24 C12 H12 120.0 . . ? 
C11 C12 H12 120.0 . . ? 
C2 C13 C14 121.0(2) . . ? 
C2 C13 H13 119.5 . . ? 
C14 C13 H13 119.5 . . ? 
C5 C14 C13 119.1(2) . . ? 
C5 C14 H14 120.4 . . ? 
C13 C14 H14 120.4 . . ? 
C16 C15 C17 111.0(2) . . ? 
C16 C15 C7 114.77(18) . . ? 
C17 C15 C7 109.82(19) . . ? 
C16 C15 Cl1 107.03(18) . . ? 
C17 C15 Cl1 106.28(18) . . ? 
C7 C15 Cl1 107.47(14) . . ? 
C15 C16 H16A 109.5 . . ? 
C15 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C15 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C15 C17 H17A 109.5 . . ? 
C15 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C15 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
O1 C18 N3 122.14(19) . . ? 
O1 C18 C8 120.36(17) . . ? 
N3 C18 C8 117.49(16) . . ? 
N3 C19 C20 110.7(2) . . ? 
N3 C19 H19A 109.5 . . ? 
C20 C19 H19A 109.5 . . ? 
N3 C19 H19B 109.5 . . ? 
C20 C19 H19B 109.5 . . ? 
H19A C19 H19B 108.1 . . ? 
C19 C20 C21 110.6(2) . . ? 
C19 C20 H20A 109.5 . . ? 
C21 C20 H20A 109.5 . . ? 
C19 C20 H20B 109.5 . . ? 
C21 C20 H20B 109.5 . . ? 
H20A C20 H20B 108.1 . . ? 
C22 C21 C20 110.8(2) . . ? 
C22 C21 H21A 109.5 . . ? 
C20 C21 H21A 109.5 . . ? 
C22 C21 H21B 109.5 . . ? 
C20 C21 H21B 109.5 . . ? 
H21A C21 H21B 108.1 . . ? 
C21 C22 C23 110.4(2) . . ? 
C21 C22 H22A 109.6 . . ? 
C23 C22 H22A 109.6 . . ? 
C21 C22 H22B 109.6 . . ? 
C23 C22 H22B 109.6 . . ? 
H22A C22 H22B 108.1 . . ? 
N3 C23 C22 110.33(17) . . ? 
N3 C23 H23A 109.6 . . ? 
C22 C23 H23A 109.6 . . ? 
N3 C23 H23B 109.6 . . ? 
C22 C23 H23B 109.6 . . ? 
H23A C23 H23B 108.1 . . ? 
C12 C24 C25 120.50(18) . . ? 
C12 C24 H24 119.7 . . ? 
C25 C24 H24 119.7 . . ? 
C9 C25 C24 119.49(18) . . ? 
C9 C25 H25 120.3 . . ? 
C24 C25 H25 120.3 . . ? 
C31 C26 C27 119.10(15) . . ? 
C31 C26 C100 120.26(15) . . ? 
C27 C26 C100 120.63(15) . . ? 
C28 C27 C26 120.09(16) . . ? 
C28 C27 H27 120.0 . . ? 
C26 C27 H27 120.0 . . ? 
C29 C28 C27 120.22(16) . . ? 
C29 C28 H28 119.9 . . ? 
C27 C28 H28 119.9 . . ? 
C30 C29 C28 120.27(16) . . ? 
C30 C29 H29 119.9 . . ? 
C28 C29 H29 119.9 . . ? 
C29 C30 C31 119.79(17) . . ? 
C29 C30 H30 120.1 . . ? 
C31 C30 H30 120.1 . . ? 
C26 C31 C30 120.52(16) . . ? 
C26 C31 H31 119.7 . . ? 
C30 C31 H31 119.7 . . ? 
 
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 
C8 N1 C100 C26 177.27(16) . . . . ? 
C8 N1 C100 C9 -1.2(3) . . . . ? 
C13 C2 C3 C4 -1.5(4) . . . . ? 
C1 C2 C3 C4 177.9(2) . . . . ? 
C2 C3 C4 C5 0.7(4) . . . . ? 
C3 C4 C5 C14 0.9(4) . . . . ? 
C3 C4 C5 S1 179.0(2) . . . . ? 
O2 S1 C5 C14 -5.6(3) . . . . ? 
N2 S1 C5 C14 -118.0(2) . . . . ? 
O2 S1 C5 C4 176.3(3) . . . . ? 
N2 S1 C5 C4 63.9(2) . . . . ? 
O2 S1 N2 C7 96.5(2) . . . . ? 
C5 S1 N2 C7 -156.16(17) . . . . ? 
S1 N2 C7 C8 125.03(15) . . . . ? 
S1 N2 C7 C15 -107.79(18) . . . . ? 
C100 N1 C8 C18 -76.8(2) . . . . ? 
C100 N1 C8 C7 162.98(17) . . . . ? 
N2 C7 C8 N1 47.09(19) . . . . ? 
C15 C7 C8 N1 -76.86(19) . . . . ? 
N2 C7 C8 C18 -72.43(18) . . . . ? 
C15 C7 C8 C18 163.61(16) . . . . ? 
N1 C100 C9 C10 106.2(2) . . . . ? 
C26 C100 C9 C10 -72.3(2) . . . . ? 
N1 C100 C9 C25 -74.2(3) . . . . ? 
C26 C100 C9 C25 107.3(2) . . . . ? 
C25 C9 C10 C11 0.9(3) . . . . ? 
C100 C9 C10 C11 -179.6(2) . . . . ? 
C9 C10 C11 C12 -0.4(4) . . . . ? 
C10 C11 C12 C24 0.0(4) . . . . ? 
C3 C2 C13 C14 0.7(4) . . . . ? 
C1 C2 C13 C14 -178.7(2) . . . . ? 
C4 C5 C14 C13 -1.7(4) . . . . ? 
S1 C5 C14 C13 -179.76(19) . . . . ? 
C2 C13 C14 C5 0.9(4) . . . . ? 
N2 C7 C15 C16 -56.9(2) . . . . ? 
C8 C7 C15 C16 66.3(2) . . . . ? 
N2 C7 C15 C17 69.0(2) . . . . ? 
C8 C7 C15 C17 -167.8(2) . . . . ? 
N2 C7 C15 Cl1 -175.84(13) . . . . ? 
C8 C7 C15 Cl1 -52.61(19) . . . . ? 
C23 N3 C18 O1 176.33(19) . . . . ? 
C19 N3 C18 O1 2.3(3) . . . . ? 
C23 N3 C18 C8 -4.7(3) . . . . ? 
C19 N3 C18 C8 -178.66(17) . . . . ? 
N1 C8 C18 O1 -13.8(2) . . . . ? 
C7 C8 C18 O1 104.8(2) . . . . ? 
N1 C8 C18 N3 167.15(17) . . . . ? 
C7 C8 C18 N3 -74.2(2) . . . . ? 
C18 N3 C19 C20 118.7(2) . . . . ? 
C23 N3 C19 C20 -56.0(2) . . . . ? 
N3 C19 C20 C21 54.3(3) . . . . ? 
C19 C20 C21 C22 -55.5(4) . . . . ? 
C20 C21 C22 C23 55.9(3) . . . . ? 
C18 N3 C23 C22 -117.9(2) . . . . ? 
C19 N3 C23 C22 56.4(2) . . . . ? 
C21 C22 C23 N3 -55.3(3) . . . . ? 
C11 C12 C24 C25 -0.1(3) . . . . ? 
C10 C9 C25 C24 -0.9(3) . . . . ? 
C100 C9 C25 C24 179.57(17) . . . . ? 
C12 C24 C25 C9 0.5(3) . . . . ? 
N1 C100 C26 C31 160.07(18) . . . . ? 
C9 C100 C26 C31 -21.4(2) . . . . ? 
N1 C100 C26 C27 -20.6(3) . . . . ? 
C9 C100 C26 C27 157.96(16) . . . . ? 
C31 C26 C27 C28 -0.2(3) . . . . ? 
C100 C26 C27 C28 -179.58(17) . . . . ? 
C26 C27 C28 C29 -0.6(3) . . . . ? 
C27 C28 C29 C30 0.6(3) . . . . ? 
C28 C29 C30 C31 0.1(3) . . . . ? 
C27 C26 C31 C30 1.0(3) . . . . ? 
C100 C26 C31 C30 -179.70(17) . . . . ? 
C29 C30 C31 C26 -0.9(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              32.07 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    0.762 
_refine_diff_density_min   -0.347 
_refine_diff_density_rms    0.082 
