# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

  
data_ku40 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C39 H36 F6 N2 O S2' 
_chemical_formula_weight          726.82 
  
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' 
 'F'  'F'   0.0171   0.0103 
 '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                    11.2558(7) 
_cell_length_b                    11.4911(7) 
_cell_length_c                    15.6438(9) 
_cell_angle_alpha                 70.6330(10) 
_cell_angle_beta                  82.6990(10) 
_cell_angle_gamma                 64.0730(10) 
_cell_volume                      1716.39(18) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     93(2) 
_cell_measurement_reflns_used     4289 
_cell_measurement_theta_min       2.25 
_cell_measurement_theta_max       27.31 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.406 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              756 
_exptl_absorpt_coefficient_mu     0.223 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.9361 
_exptl_absorpt_correction_T_max   0.9889 
_exptl_absorpt_process_details    
; 
 SADABS; Sheldrick 1996 
;  
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       93(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        'omega scans' 
_diffrn_detector_area_resol_mean  8.366 
_diffrn_standards_number          68 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         1.2 
_diffrn_reflns_number             16967 
_diffrn_reflns_av_R_equivalents   0.0307 
_diffrn_reflns_av_sigmaI/netI     0.0373 
_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        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.38 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              6058 
_reflns_number_gt                 5244 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_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. 
 The H atom of the hydroxyl group O(1)H is disordered in an occupancy 
 ratio of 50 : 50 (H(1A) and H(1B)). The molecule forms a hydrogen-bonded 
 dimer, in which the direction of the hydroxyl groups is disordered in 
 two possible orientations. The bulkiness of the phenyl groups inhibits 
 the formation of interdimer hydrogen bonds. 
; 
  
_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)+(0.0518P)²+1.3583P] 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          6058 
_refine_ls_number_parameters      459 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0637 
_refine_ls_R_factor_gt            0.0540 
_refine_ls_wR_factor_ref          0.1239 
_refine_ls_wR_factor_gt           0.1186 
_refine_ls_goodness_of_fit_ref    1.108 
_refine_ls_restrained_S_all       1.108 
_refine_ls_shift/su_max           0.000 
_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 
C1 C 0.6488(2) 1.0260(3) -0.00969(18) 0.0247(6) Uani 1 1 d . . . 
C2 C 0.5723(2) 1.1616(3) -0.01893(18) 0.0243(6) Uani 1 1 d . . . 
C3 C 0.5203(3) 1.2391(3) -0.10938(18) 0.0275(6) Uani 1 1 d . . . 
H3 H 0.4647 1.3339 -0.1270 0.033 Uiso 1 1 calc R . . 
C4 C 0.5579(3) 1.1645(3) -0.16737(19) 0.0289(6) Uani 1 1 d . . . 
C5 C 0.5391(2) 1.2189(2) 0.05624(17) 0.0227(6) Uani 1 1 d . . . 
C6 C 0.4042(3) 1.3293(3) 0.05952(18) 0.0265(6) Uani 1 1 d . . . 
C7 C 0.3899(3) 1.3295(3) 0.15842(19) 0.0282(6) Uani 1 1 d . . . 
C8 C 0.5331(3) 1.2666(3) 0.19213(18) 0.0298(6) Uani 1 1 d . . . 
C9 C 0.6133(3) 1.1917(3) 0.12770(18) 0.0245(6) Uani 1 1 d . . . 
C10 C 0.8460(3) 1.1338(2) 0.07907(17) 0.0226(6) Uani 1 1 d . . . 
C11 C 0.7565(2) 1.1120(2) 0.14317(17) 0.0226(6) Uani 1 1 d . . . 
C12 C 0.8174(2) 1.0061(3) 0.22398(17) 0.0232(6) Uani 1 1 d . . . 
H12 H 0.7687 0.9802 0.2751 0.028 Uiso 1 1 calc R . . 
C13 C 0.9519(2) 0.9450(2) 0.22169(17) 0.0202(5) Uani 1 1 d . . . 
C14 C 0.7163(3) 0.9088(3) 0.07194(19) 0.0292(6) Uani 1 1 d . . . 
H14A H 0.8051 0.9007 0.0789 0.044 Uiso 1 1 calc R . . 
H14B H 0.7227 0.8248 0.0646 0.044 Uiso 1 1 calc R . . 
H14C H 0.6652 0.9240 0.1259 0.044 Uiso 1 1 calc R . . 
C15 C 0.8229(3) 1.2372(3) -0.01246(18) 0.0283(6) Uani 1 1 d . . . 
H15A H 0.7924 1.2090 -0.0548 0.042 Uiso 1 1 calc R . . 
H15B H 0.9055 1.2452 -0.0339 0.042 Uiso 1 1 calc R . . 
H15C H 0.7557 1.3254 -0.0088 0.042 Uiso 1 1 calc R . . 
C16 C 0.5206(3) 1.2061(3) -0.2654(2) 0.0388(7) Uani 1 1 d . . . 
H16A H 0.4580 1.1704 -0.2707 0.058 Uiso 1 1 calc R . . 
H16B H 0.6000 1.1695 -0.2996 0.058 Uiso 1 1 calc R . . 
H16C H 0.4793 1.3056 -0.2899 0.058 Uiso 1 1 calc R . . 
C17 C 1.0448(2) 0.8265(2) 0.29030(16) 0.0191(5) Uani 1 1 d . . . 
C18 C 1.0045(2) 0.7891(2) 0.37885(17) 0.0203(5) Uani 1 1 d . . . 
H18 H 0.9194 0.8440 0.3956 0.024 Uiso 1 1 calc R . . 
C19 C 1.0865(2) 0.6729(3) 0.44298(17) 0.0210(5) Uani 1 1 d . . . 
H19 H 1.0563 0.6489 0.5030 0.025 Uiso 1 1 calc R . . 
C20 C 1.2124(2) 0.5903(2) 0.42140(16) 0.0194(5) Uani 1 1 d . . . 
C21 C 1.2548(2) 0.6313(3) 0.33399(17) 0.0229(6) Uani 1 1 d . . . 
H21 H 1.3416 0.5788 0.3181 0.027 Uiso 1 1 calc R . . 
C22 C 1.1726(2) 0.7473(3) 0.26947(17) 0.0222(5) Uani 1 1 d . . . 
H22 H 1.2041 0.7733 0.2101 0.027 Uiso 1 1 calc R . . 
C23 C 1.2952(2) 0.4529(2) 0.48918(17) 0.0212(5) Uani 1 1 d . . . 
C24 C 1.2790(2) 0.3386(3) 0.46973(17) 0.0205(5) Uani 1 1 d . . . 
C25 C 1.1904(2) 0.3616(3) 0.40567(17) 0.0229(6) Uani 1 1 d . . . 
H25 H 1.1383 0.4526 0.3706 0.027 Uiso 1 1 calc R . . 
C26 C 1.1751(3) 0.2567(3) 0.39101(18) 0.0270(6) Uani 1 1 d . . . 
H26 H 1.1137 0.2771 0.3459 0.032 Uiso 1 1 calc R . . 
C27 C 1.2481(3) 0.1217(3) 0.44111(19) 0.0291(6) Uani 1 1 d . . . 
C28 C 1.3368(3) 0.0980(3) 0.50710(19) 0.0286(6) Uani 1 1 d . . . 
H28 H 1.3874 0.0074 0.5433 0.034 Uiso 1 1 calc R . . 
C29 C 1.3517(3) 0.2033(3) 0.52031(18) 0.0256(6) Uani 1 1 d . . . 
H29 H 1.4133 0.1834 0.5651 0.031 Uiso 1 1 calc R . . 
C30 C 1.1367(4) 0.0490(4) 0.3604(3) 0.0636(11) Uani 1 1 d . . . 
H30A H 1.0494 0.0946 0.3839 0.095 Uiso 1 1 calc R . . 
H30B H 1.1435 -0.0341 0.3514 0.095 Uiso 1 1 calc R . . 
H30C H 1.1486 0.1099 0.3025 0.095 Uiso 1 1 calc R . . 
C31 C 1.2646(4) -0.1100(3) 0.4978(3) 0.0550(10) Uani 1 1 d . . . 
H31A H 1.3544 -0.1461 0.5218 0.082 Uiso 1 1 calc R . . 
H31B H 1.2568 -0.1767 0.4755 0.082 Uiso 1 1 calc R . . 
H31C H 1.2010 -0.0918 0.5459 0.082 Uiso 1 1 calc R . . 
C32 C 1.2555(2) 0.4575(2) 0.58549(16) 0.0193(5) Uani 1 1 d . . . 
C33 C 1.2831(3) 0.5400(3) 0.62009(18) 0.0260(6) Uani 1 1 d . . . 
H33 H 1.3366 0.5837 0.5863 0.031 Uiso 1 1 calc R . . 
C34 C 1.2348(3) 0.5604(3) 0.70223(19) 0.0305(6) Uani 1 1 d . . . 
H34 H 1.2560 0.6175 0.7237 0.037 Uiso 1 1 calc R . . 
C35 C 1.1552(3) 0.4982(3) 0.75447(18) 0.0285(6) Uani 1 1 d . . . 
C36 C 1.1308(3) 0.4118(3) 0.72087(17) 0.0243(6) Uani 1 1 d . . . 
H36 H 1.0802 0.3650 0.7554 0.029 Uiso 1 1 calc R . . 
C37 C 1.1793(2) 0.3934(2) 0.63817(17) 0.0221(5) Uani 1 1 d . . . 
H37 H 1.1598 0.3352 0.6168 0.026 Uiso 1 1 calc R . . 
C38 C 1.0009(3) 0.4785(3) 0.8758(2) 0.0397(7) Uani 1 1 d . . . 
H38A H 0.9318 0.5112 0.8303 0.060 Uiso 1 1 calc R . . 
H38B H 0.9627 0.5161 0.9258 0.060 Uiso 1 1 calc R . . 
H38C H 1.0388 0.3789 0.8990 0.060 Uiso 1 1 calc R . . 
C39 C 1.1081(4) 0.6314(3) 0.8575(2) 0.0431(8) Uani 1 1 d . . . 
H39A H 1.2005 0.6122 0.8654 0.065 Uiso 1 1 calc R . . 
H39B H 1.0609 0.6400 0.9138 0.065 Uiso 1 1 calc R . . 
H39C H 1.0665 0.7166 0.8083 0.065 Uiso 1 1 calc R . . 
F1 F 0.30358(14) 1.31409(15) 0.03237(11) 0.0320(4) Uani 1 1 d . . . 
F2 F 0.39618(15) 1.45292(15) 0.00394(11) 0.0332(4) Uani 1 1 d . . . 
F3 F 0.33029(16) 1.24843(17) 0.20463(11) 0.0379(4) Uani 1 1 d . . . 
F4 F 0.31737(16) 1.45379(16) 0.16685(12) 0.0386(4) Uani 1 1 d . . . 
F5 F 0.54782(17) 1.18710(18) 0.27949(11) 0.0452(5) Uani 1 1 d . . . 
F6 F 0.56665(16) 1.36789(17) 0.19066(12) 0.0417(4) Uani 1 1 d . . . 
N1 N 1.2377(3) 0.0144(3) 0.42455(19) 0.0442(7) Uani 1 1 d . . . 
N2 N 1.1025(3) 0.5213(3) 0.83519(18) 0.0477(7) Uani 1 1 d . . . 
O1 O 1.43425(16) 0.42571(18) 0.47756(12) 0.0237(4) Uani 1 1 d . . . 
H1A H 1.4799 0.3528 0.5168 0.036 Uiso 0.50 1 calc PR . . 
H1B H 1.4582 0.4779 0.5097 0.036 Uiso 0.50 1 d PR . . 
S1 S 0.65640(7) 0.99684(7) -0.11185(5) 0.02816(18) Uani 1 1 d . . . 
S2 S 1.00476(6) 1.02265(6) 0.11891(4) 0.02309(17) Uani 1 1 d . . . 
  
  
_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 
C1 C2 1.378(4) . ? 
C1 C14 1.494(4) . ? 
C1 S1 1.723(3) . ? 
C2 C3 1.434(4) . ? 
C2 C5 1.463(4) . ? 
C3 C4 1.356(4) . ? 
C3 H3 0.9500 . ? 
C4 C16 1.503(4) . ? 
C4 S1 1.721(3) . ? 
C5 C9 1.350(4) . ? 
C5 C6 1.502(4) . ? 
C6 F1 1.356(3) . ? 
C6 F2 1.368(3) . ? 
C6 C7 1.536(4) . ? 
C7 F4 1.343(3) . ? 
C7 F3 1.347(3) . ? 
C7 C8 1.531(4) . ? 
C8 F5 1.352(3) . ? 
C8 F6 1.365(3) . ? 
C8 C9 1.495(4) . ? 
C9 C11 1.469(4) . ? 
C10 C11 1.371(4) . ? 
C10 C15 1.492(4) . ? 
C10 S2 1.724(3) . ? 
C11 C12 1.421(4) . ? 
C12 C13 1.363(4) . ? 
C12 H12 0.9500 . ? 
C13 C17 1.474(3) . ? 
C13 S2 1.734(3) . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 C18 1.388(3) . ? 
C17 C22 1.391(4) . ? 
C18 C19 1.382(3) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.392(3) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.386(4) . ? 
C20 C23 1.530(3) . ? 
C21 C22 1.385(4) . ? 
C21 H21 0.9500 . ? 
C22 H22 0.9500 . ? 
C23 O1 1.455(3) . ? 
C23 C32 1.527(3) . ? 
C23 C24 1.530(3) . ? 
C24 C25 1.384(3) . ? 
C24 C29 1.396(4) . ? 
C25 C26 1.382(4) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.393(4) . ? 
C26 H26 0.9500 . ? 
C27 N1 1.396(3) . ? 
C27 C28 1.405(4) . ? 
C28 C29 1.374(4) . ? 
C28 H28 0.9500 . ? 
C29 H29 0.9500 . ? 
C30 N1 1.444(4) . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 N1 1.438(4) . ? 
C31 H31A 0.9800 . ? 
C31 H31B 0.9800 . ? 
C31 H31C 0.9800 . ? 
C32 C37 1.389(3) . ? 
C32 C33 1.389(3) . ? 
C33 C34 1.383(4) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.403(4) . ? 
C34 H34 0.9500 . ? 
C35 N2 1.383(4) . ? 
C35 C36 1.399(4) . ? 
C36 C37 1.385(4) . ? 
C36 H36 0.9500 . ? 
C37 H37 0.9500 . ? 
C38 N2 1.433(4) . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C39 N2 1.447(4) . ? 
C39 H39A 0.9800 . ? 
C39 H39B 0.9800 . ? 
C39 H39C 0.9800 . ? 
O1 H1A 0.8400 . ? 
O1 H1B 1.0298 . ? 
  
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 
C2 C1 C14 130.7(2) . . ? 
C2 C1 S1 110.1(2) . . ? 
C14 C1 S1 119.16(19) . . ? 
C1 C2 C3 112.4(2) . . ? 
C1 C2 C5 124.0(2) . . ? 
C3 C2 C5 123.4(2) . . ? 
C4 C3 C2 113.7(2) . . ? 
C4 C3 H3 123.1 . . ? 
C2 C3 H3 123.1 . . ? 
C3 C4 C16 129.9(3) . . ? 
C3 C4 S1 110.4(2) . . ? 
C16 C4 S1 119.6(2) . . ? 
C9 C5 C2 130.5(2) . . ? 
C9 C5 C6 109.6(2) . . ? 
C2 C5 C6 119.9(2) . . ? 
F1 C6 F2 105.4(2) . . ? 
F1 C6 C5 114.9(2) . . ? 
F2 C6 C5 110.7(2) . . ? 
F1 C6 C7 111.6(2) . . ? 
F2 C6 C7 109.5(2) . . ? 
C5 C6 C7 104.8(2) . . ? 
F4 C7 F3 108.0(2) . . ? 
F4 C7 C8 113.6(2) . . ? 
F3 C7 C8 110.0(2) . . ? 
F4 C7 C6 113.0(2) . . ? 
F3 C7 C6 108.8(2) . . ? 
C8 C7 C6 103.3(2) . . ? 
F5 C8 F6 105.7(2) . . ? 
F5 C8 C9 113.8(2) . . ? 
F6 C8 C9 111.7(2) . . ? 
F5 C8 C7 111.4(2) . . ? 
F6 C8 C7 109.2(2) . . ? 
C9 C8 C7 105.1(2) . . ? 
C5 C9 C11 128.6(2) . . ? 
C5 C9 C8 111.4(2) . . ? 
C11 C9 C8 119.7(2) . . ? 
C11 C10 C15 129.6(2) . . ? 
C11 C10 S2 110.20(19) . . ? 
C15 C10 S2 120.2(2) . . ? 
C10 C11 C12 112.9(2) . . ? 
C10 C11 C9 122.3(2) . . ? 
C12 C11 C9 124.8(2) . . ? 
C13 C12 C11 114.1(2) . . ? 
C13 C12 H12 123.0 . . ? 
C11 C12 H12 123.0 . . ? 
C12 C13 C17 128.4(2) . . ? 
C12 C13 S2 109.57(19) . . ? 
C17 C13 S2 121.97(19) . . ? 
C1 C14 H14A 109.5 . . ? 
C1 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C1 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C10 C15 H15A 109.5 . . ? 
C10 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C10 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C4 C16 H16A 109.5 . . ? 
C4 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C4 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C18 C17 C22 117.9(2) . . ? 
C18 C17 C13 119.7(2) . . ? 
C22 C17 C13 122.4(2) . . ? 
C19 C18 C17 120.9(2) . . ? 
C19 C18 H18 119.6 . . ? 
C17 C18 H18 119.6 . . ? 
C18 C19 C20 121.3(2) . . ? 
C18 C19 H19 119.3 . . ? 
C20 C19 H19 119.3 . . ? 
C21 C20 C19 117.7(2) . . ? 
C21 C20 C23 121.3(2) . . ? 
C19 C20 C23 120.8(2) . . ? 
C22 C21 C20 121.1(2) . . ? 
C22 C21 H21 119.5 . . ? 
C20 C21 H21 119.5 . . ? 
C21 C22 C17 121.0(2) . . ? 
C21 C22 H22 119.5 . . ? 
C17 C22 H22 119.5 . . ? 
O1 C23 C32 109.50(19) . . ? 
O1 C23 C20 109.06(19) . . ? 
C32 C23 C20 109.41(19) . . ? 
O1 C23 C24 106.68(19) . . ? 
C32 C23 C24 111.9(2) . . ? 
C20 C23 C24 110.2(2) . . ? 
C25 C24 C29 116.6(2) . . ? 
C25 C24 C23 123.3(2) . . ? 
C29 C24 C23 120.0(2) . . ? 
C26 C25 C24 122.2(2) . . ? 
C26 C25 H25 118.9 . . ? 
C24 C25 H25 118.9 . . ? 
C25 C26 C27 121.2(2) . . ? 
C25 C26 H26 119.4 . . ? 
C27 C26 H26 119.4 . . ? 
C26 C27 N1 121.8(3) . . ? 
C26 C27 C28 116.8(2) . . ? 
N1 C27 C28 121.4(3) . . ? 
C29 C28 C27 121.3(2) . . ? 
C29 C28 H28 119.3 . . ? 
C27 C28 H28 119.3 . . ? 
C28 C29 C24 121.8(2) . . ? 
C28 C29 H29 119.1 . . ? 
C24 C29 H29 119.1 . . ? 
N1 C30 H30A 109.5 . . ? 
N1 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
N1 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
N1 C31 H31A 109.5 . . ? 
N1 C31 H31B 109.5 . . ? 
H31A C31 H31B 109.5 . . ? 
N1 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C37 C32 C33 116.9(2) . . ? 
C37 C32 C23 122.7(2) . . ? 
C33 C32 C23 120.0(2) . . ? 
C34 C33 C32 121.9(2) . . ? 
C34 C33 H33 119.0 . . ? 
C32 C33 H33 119.0 . . ? 
C33 C34 C35 121.1(2) . . ? 
C33 C34 H34 119.4 . . ? 
C35 C34 H34 119.4 . . ? 
N2 C35 C36 121.4(3) . . ? 
N2 C35 C34 121.8(2) . . ? 
C36 C35 C34 116.9(2) . . ? 
C37 C36 C35 121.1(2) . . ? 
C37 C36 H36 119.4 . . ? 
C35 C36 H36 119.4 . . ? 
C36 C37 C32 122.0(2) . . ? 
C36 C37 H37 119.0 . . ? 
C32 C37 H37 119.0 . . ? 
N2 C38 H38A 109.5 . . ? 
N2 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
N2 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
N2 C39 H39A 109.5 . . ? 
N2 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
N2 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C27 N1 C31 118.8(3) . . ? 
C27 N1 C30 117.3(3) . . ? 
C31 N1 C30 115.0(3) . . ? 
C35 N2 C38 119.1(2) . . ? 
C35 N2 C39 118.8(3) . . ? 
C38 N2 C39 117.4(3) . . ? 
C23 O1 H1A 109.5 . . ? 
C23 O1 H1B 110.4 . . ? 
H1A O1 H1B 88.9 . . ? 
C4 S1 C1 93.35(13) . . ? 
C10 S2 C13 93.18(12) . . ? 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.488 
_refine_diff_density_min   -0.278 
_refine_diff_density_rms    0.061 
