data_02sot051
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Patient
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C18 H28 N2 O2 S Si'
_chemical_formula_weight          364.57
 
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'
 'Si'  'Si'   0.0817   0.0704
 '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                    8.9559(4)
_cell_length_b                    9.0489(4)
_cell_length_c                    24.0779(13)
_cell_angle_alpha                 85.016(2)
_cell_angle_beta                  88.2630(10)
_cell_angle_gamma                 87.538(2)
_cell_volume                      1941.43(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     18333
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.247
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              784
_exptl_absorpt_coefficient_mu     0.241
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9312
_exptl_absorpt_correction_T_max   0.9763
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD'
_diffrn_measurement_method        'Φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13750
_diffrn_reflns_av_R_equivalents   0.0484
_diffrn_reflns_av_sigmaI/netI     0.0608
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          3.14
_diffrn_reflns_theta_max          27.45
_reflns_number_total              6515
_reflns_number_gt                 5157
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'COLLECT (Hooft, 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0902P)²+8.2962P] 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        0.016(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6515
_refine_ls_number_parameters      442
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.1175
_refine_ls_R_factor_gt            0.0984
_refine_ls_wR_factor_ref          0.2550
_refine_ls_wR_factor_gt           0.2430
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.230
_refine_ls_shift/su_mean          0.011
 
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 0.0955(8) 0.2115(8) 0.2132(2) 0.0529(16) Uani 1 1 d . . .
H1A H 0.0072 0.2231 0.1899 0.079 Uiso 1 1 calc R . .
H1B H 0.0833 0.2769 0.2436 0.079 Uiso 1 1 calc R . .
H1C H 0.1067 0.1082 0.2290 0.079 Uiso 1 1 calc R . .
C2 C 0.2326(7) 0.2518(6) 0.1783(2) 0.0397(13) Uani 1 1 d . . .
C3 C 0.3693(8) 0.2691(7) 0.2025(2) 0.0517(16) Uani 1 1 d . . .
H3 H 0.3773 0.2527 0.2418 0.062 Uiso 1 1 calc R . .
C4 C 0.4930(7) 0.3097(7) 0.1703(2) 0.0491(16) Uani 1 1 d . . .
H4 H 0.5851 0.3226 0.1875 0.059 Uiso 1 1 calc R . .
C5 C 0.4830(6) 0.3318(6) 0.1127(2) 0.0326(11) Uani 1 1 d . . .
C6 C 0.3477(6) 0.3149(6) 0.0877(2) 0.0322(11) Uani 1 1 d . . .
H6 H 0.3399 0.3321 0.0484 0.039 Uiso 1 1 calc R . .
C7 C 0.2243(6) 0.2728(6) 0.1203(2) 0.0370(12) Uani 1 1 d . . .
H7 H 0.1327 0.2580 0.1031 0.044 Uiso 1 1 calc R . .
C8 C 0.4567(6) 0.6934(7) 0.1347(2) 0.0429(14) Uani 1 1 d . . .
H8 H 0.3832 0.6190 0.1260 0.051 Uiso 1 1 calc R . .
C9 C 0.4427(10) 0.7267(9) 0.1946(3) 0.067(2) Uani 1 1 d . . .
H9A H 0.3373 0.7556 0.2033 0.081 Uiso 1 1 calc R . .
H9B H 0.4691 0.6354 0.2186 0.081 Uiso 1 1 calc R . .
C10 C 0.5385(9) 0.8456(9) 0.2079(3) 0.067(2) Uani 1 1 d . . .
H10A H 0.5439 0.8471 0.2489 0.080 Uiso 1 1 calc R . .
H10B H 0.4960 0.9429 0.1925 0.080 Uiso 1 1 calc R . .
C11 C 0.6924(7) 0.8191(7) 0.1832(2) 0.0458(14) Uani 1 1 d . . .
H11A H 0.7435 0.7376 0.2063 0.055 Uiso 1 1 calc R . .
H11B H 0.7495 0.9096 0.1855 0.055 Uiso 1 1 calc R . .
C12 C 0.6989(6) 0.7792(6) 0.1216(2) 0.0324(11) Uani 1 1 d . . .
C13 C 0.6047(7) 0.8929(6) 0.0864(2) 0.0393(13) Uani 1 1 d . . .
C14 C 0.4396(8) 0.8388(8) 0.0950(3) 0.0582(19) Uani 1 1 d . . .
H14A H 0.3743 0.9140 0.1123 0.070 Uiso 1 1 calc R . .
H14B H 0.3973 0.8185 0.0590 0.070 Uiso 1 1 calc R . .
C15 C 0.6424(9) 1.0083(8) 0.0559(3) 0.0618(19) Uani 1 1 d . . .
H15A H 0.7443 1.0337 0.0528 0.074 Uiso 1 1 calc R . .
H15B H 0.5686 1.0688 0.0362 0.074 Uiso 1 1 calc R . .
C16 C 0.9915(7) 0.5962(8) 0.1423(3) 0.0549(17) Uani 1 1 d . . .
H16A H 0.9398 0.5053 0.1371 0.082 Uiso 1 1 calc R . .
H16B H 0.9830 0.6168 0.1816 0.082 Uiso 1 1 calc R . .
H16C H 1.0973 0.5833 0.1314 0.082 Uiso 1 1 calc R . .
C17 C 1.0018(8) 0.9268(8) 0.1122(3) 0.0615(19) Uani 1 1 d . . .
H17A H 1.0261 0.9220 0.1518 0.092 Uiso 1 1 calc R . .
H17B H 0.9359 1.0142 0.1029 0.092 Uiso 1 1 calc R . .
H17C H 1.0940 0.9341 0.0894 0.092 Uiso 1 1 calc R . .
C18 C 0.9323(7) 0.7277(9) 0.0229(3) 0.0550(18) Uani 1 1 d . . .
H18A H 1.0383 0.7359 0.0123 0.083 Uiso 1 1 calc R . .
H18B H 0.8732 0.8039 0.0008 0.083 Uiso 1 1 calc R . .
H18C H 0.8998 0.6292 0.0158 0.083 Uiso 1 1 calc R . .
C19 C 0.7366(9) 0.1322(10) 0.2848(3) 0.076(2) Uani 1 1 d . . .
H19A H 0.7340 0.0398 0.3091 0.114 Uiso 1 1 calc R . .
H19B H 0.8349 0.1394 0.2660 0.114 Uiso 1 1 calc R . .
H19C H 0.6591 0.1328 0.2569 0.114 Uiso 1 1 calc R . .
C20 C 0.7088(6) 0.2615(9) 0.3189(3) 0.0538(17) Uani 1 1 d . . .
C21 C 0.7133(7) 0.4073(10) 0.2961(3) 0.060(2) Uani 1 1 d . . .
H21 H 0.7406 0.4261 0.2578 0.072 Uiso 1 1 calc R . .
C22 C 0.6792(6) 0.5270(9) 0.3275(2) 0.0550(18) Uani 1 1 d . . .
H22 H 0.6837 0.6263 0.3113 0.066 Uiso 1 1 calc R . .
C23 C 0.6387(6) 0.4962(8) 0.3830(2) 0.0453(15) Uani 1 1 d . . .
C24 C 0.6358(7) 0.3535(8) 0.4072(3) 0.0541(17) Uani 1 1 d . . .
H24 H 0.6103 0.3352 0.4457 0.065 Uiso 1 1 calc R . .
C25 C 0.6702(7) 0.2359(9) 0.3750(3) 0.0556(17) Uani 1 1 d . . .
H25 H 0.6674 0.1369 0.3916 0.067 Uiso 1 1 calc R . .
C26 C 0.2661(9) 0.5138(9) 0.3628(4) 0.076(2) Uani 1 1 d . . .
H26 H 0.3553 0.4540 0.3502 0.091 Uiso 1 1 calc R . .
C27 C 0.1805(13) 0.4218(18) 0.3981(5) 0.133(5) Uani 1 1 d . . .
H27A H 0.1429 0.3412 0.3777 0.160 Uiso 1 1 calc R . .
H27B H 0.2414 0.3763 0.4293 0.160 Uiso 1 1 calc R . .
C28 C 0.0633(17) 0.5044(12) 0.4184(4) 0.122(5) Uani 1 1 d U . .
H28A H 0.0322 0.4528 0.4546 0.146 Uiso 1 1 calc R . .
H28B H -0.0203 0.4980 0.3929 0.146 Uiso 1 1 calc R . .
C29 C 0.0732(7) 0.6625(9) 0.4277(3) 0.0597(19) Uani 1 1 d . . .
H29A H 0.1085 0.6697 0.4659 0.072 Uiso 1 1 calc R . .
H29B H -0.0282 0.7102 0.4255 0.072 Uiso 1 1 calc R . .
C30 C 0.1789(6) 0.7502(8) 0.3857(2) 0.0496(16) Uani 1 1 d . . .
C31 C 0.1147(9) 0.7381(14) 0.3267(3) 0.095(3) Uani 1 1 d U . .
C32 C 0.1739(13) 0.5715(14) 0.3088(3) 0.121(5) Uani 1 1 d U . .
H32A H 0.0896 0.5075 0.3034 0.145 Uiso 1 1 calc R . .
H32B H 0.2387 0.5788 0.2747 0.145 Uiso 1 1 calc R . .
C33 C 0.0031(18) 0.8051(18) 0.3075(5) 0.158(6) Uani 1 1 d . . .
H33A H -0.0531 0.8719 0.3291 0.190 Uiso 1 1 calc R . .
H33B H -0.0270 0.7901 0.2710 0.190 Uiso 1 1 calc R . .
C34 C 0.3437(9) 1.0275(9) 0.3457(3) 0.073(2) Uani 1 1 d . . .
H34A H 0.2978 1.0248 0.3094 0.109 Uiso 1 1 calc R . .
H34B H 0.4390 0.9700 0.3460 0.109 Uiso 1 1 calc R . .
H34C H 0.3615 1.1307 0.3522 0.109 Uiso 1 1 calc R . .
C35 C 0.0344(10) 1.0575(12) 0.4019(4) 0.092(3) Uani 1 1 d . . .
H35A H 0.0015 1.0794 0.3635 0.138 Uiso 1 1 calc R . .
H35B H 0.0482 1.1507 0.4186 0.138 Uiso 1 1 calc R . .
H35C H -0.0414 1.0006 0.4236 0.138 Uiso 1 1 calc R . .
C36 C 0.2981(8) 0.9558(9) 0.4714(3) 0.0609(19) Uani 1 1 d . . .
H36A H 0.2912 1.0586 0.4814 0.091 Uiso 1 1 calc R . .
H36B H 0.4032 0.9212 0.4702 0.091 Uiso 1 1 calc R . .
H36C H 0.2430 0.8927 0.4994 0.091 Uiso 1 1 calc R . .
N1 N 0.6231(5) 0.5803(5) 0.06972(17) 0.0335(10) Uani 1 1 d . . .
H1 H 0.6221 0.6366 0.0380 0.040 Uiso 1 1 calc R . .
N2 N 0.6130(5) 0.6395(5) 0.12308(17) 0.0329(10) Uani 1 1 d . . .
N3 N 0.3991(5) 0.6373(6) 0.43048(18) 0.0482(13) Uani 1 1 d . . .
H3A H 0.3542 0.6243 0.4634 0.058 Uiso 1 1 calc R . .
N4 N 0.3191(5) 0.6540(6) 0.38012(17) 0.0414(12) Uani 1 1 d . . .
O1 O 0.7686(4) 0.3475(5) 0.10151(17) 0.0456(10) Uani 1 1 d . . .
O2 O 0.6208(4) 0.3660(4) 0.01594(14) 0.0363(9) Uani 1 1 d . . .
O3 O 0.6319(4) 0.6114(5) 0.47892(15) 0.0508(11) Uani 1 1 d . . .
O4 O 0.6194(5) 0.7812(5) 0.39250(18) 0.0555(12) Uani 1 1 d . . .
Si1 Si 0.90468(17) 0.75478(18) 0.09812(6) 0.0365(4) Uani 1 1 d . . .
Si2 Si 0.2160(2) 0.9460(2) 0.40169(7) 0.0549(6) Uani 1 1 d . . .
S1 S 0.63694(14) 0.39732(15) 0.07288(5) 0.0335(4) Uani 1 1 d . . .
S2 S 0.58087(16) 0.6438(2) 0.42277(6) 0.0464(4) 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 1.508(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.395(7) . ?
C2 C3 1.392(9) . ?
C3 C4 1.377(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 S1 1.750(5) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.489(7) . ?
C8 C9 1.500(8) . ?
C8 C14 1.563(9) . ?
C8 H8 1.0000 . ?
C9 C10 1.467(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.503(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.556(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.505(7) . ?
C12 C13 1.519(7) . ?
C12 Si1 1.920(6) . ?
C13 C15 1.275(9) . ?
C13 C14 1.579(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C16 Si1 1.866(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.876(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si1 1.857(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.495(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.387(9) . ?
C20 C21 1.386(10) . ?
C21 C22 1.392(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(9) . ?
C23 S2 1.762(7) . ?
C24 C25 1.389(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.378(13) . ?
C26 N4 1.470(9) . ?
C26 C32 1.598(13) . ?
C26 H26 1.0000 . ?
C27 C28 1.365(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.474(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.554(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.507(7) . ?
C30 C31 1.562(9) . ?
C30 Si2 1.890(8) . ?
C31 C33 1.228(14) . ?
C31 C32 1.664(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9500 . ?
C33 H33B 0.9500 . ?
C34 Si2 1.865(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si2 1.877(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si2 1.864(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 N2 1.433(6) . ?
N1 S1 1.650(5) . ?
N1 H1 0.8800 . ?
N3 N4 1.421(6) . ?
N3 S2 1.636(5) . ?
N3 H3A 0.8800 . ?
O1 S1 1.421(4) . ?
O2 S1 1.436(4) . ?
O3 S2 1.442(4) . ?
O4 S2 1.435(5) . ?
 
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 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 . . ?
C7 C2 C3 118.5(5) . . ?
C7 C2 C1 120.0(5) . . ?
C3 C2 C1 121.5(5) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 S1 119.3(4) . . ?
C6 C5 S1 120.5(4) . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N2 C8 C9 108.5(5) . . ?
N2 C8 C14 103.4(5) . . ?
C9 C8 C14 110.9(5) . . ?
N2 C8 H8 111.3 . . ?
C9 C8 H8 111.3 . . ?
C14 C8 H8 111.3 . . ?
C10 C9 C8 113.1(6) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 109.2(6) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 115.7(5) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
N2 C12 C13 104.1(4) . . ?
N2 C12 C11 103.9(4) . . ?
C13 C12 C11 109.3(4) . . ?
N2 C12 Si1 114.0(3) . . ?
C13 C12 Si1 116.1(4) . . ?
C11 C12 Si1 108.7(4) . . ?
C15 C13 C12 130.5(6) . . ?
C15 C13 C14 124.9(6) . . ?
C12 C13 C14 104.7(5) . . ?
C8 C14 C13 103.8(5) . . ?
C8 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C8 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C13 C15 H15A 120.0 . . ?
C13 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.2(7) . . ?
C25 C20 C19 119.2(7) . . ?
C21 C20 C19 122.5(7) . . ?
C22 C21 C20 122.2(6) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C21 117.6(7) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 S2 119.1(5) . . ?
C22 C23 S2 119.0(5) . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 120.7(7) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 N4 121.5(10) . . ?
C27 C26 C32 110.0(7) . . ?
N4 C26 C32 101.3(6) . . ?
C27 C26 H26 107.8 . . ?
N4 C26 H26 107.8 . . ?
C32 C26 H26 107.8 . . ?
C28 C27 C26 108.3(13) . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 C29 122.9(13) . . ?
C27 C28 H28A 106.6 . . ?
C29 C28 H28A 106.6 . . ?
C27 C28 H28B 106.6 . . ?
C29 C28 H28B 106.6 . . ?
H28A C28 H28B 106.6 . . ?
C28 C29 C30 114.5(7) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N4 C30 C29 106.5(5) . . ?
N4 C30 C31 98.9(5) . . ?
C29 C30 C31 106.0(6) . . ?
N4 C30 Si2 113.4(4) . . ?
C29 C30 Si2 116.0(4) . . ?
C31 C30 Si2 114.4(6) . . ?
C33 C31 C30 126.3(10) . . ?
C33 C31 C32 123.3(11) . . ?
C30 C31 C32 105.2(6) . . ?
C26 C32 C31 99.9(5) . . ?
C26 C32 H32A 111.8 . . ?
C31 C32 H32A 111.8 . . ?
C26 C32 H32B 111.8 . . ?
C31 C32 H32B 111.8 . . ?
H32A C32 H32B 109.5 . . ?
C31 C33 H33A 120.0 . . ?
C31 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 N1 S1 114.2(3) . . ?
N2 N1 H1 122.9 . . ?
S1 N1 H1 122.9 . . ?
N1 N2 C8 109.9(4) . . ?
N1 N2 C12 110.1(4) . . ?
C8 N2 C12 102.7(4) . . ?
N4 N3 S2 115.2(3) . . ?
N4 N3 H3A 122.4 . . ?
S2 N3 H3A 122.4 . . ?
N3 N4 C26 113.9(5) . . ?
N3 N4 C30 111.6(4) . . ?
C26 N4 C30 104.3(5) . . ?
C18 Si1 C16 110.9(3) . . ?
C18 Si1 C17 107.9(3) . . ?
C16 Si1 C17 107.6(3) . . ?
C18 Si1 C12 114.0(3) . . ?
C16 Si1 C12 108.3(3) . . ?
C17 Si1 C12 107.8(3) . . ?
C36 Si2 C34 110.3(4) . . ?
C36 Si2 C35 106.8(4) . . ?
C34 Si2 C35 109.6(4) . . ?
C36 Si2 C30 113.3(3) . . ?
C34 Si2 C30 107.9(3) . . ?
C35 Si2 C30 109.0(4) . . ?
O1 S1 O2 119.8(2) . . ?
O1 S1 N1 109.0(2) . . ?
O2 S1 N1 103.3(2) . . ?
O1 S1 C5 108.0(2) . . ?
O2 S1 C5 109.2(2) . . ?
N1 S1 C5 106.9(2) . . ?
O4 S2 O3 119.0(3) . . ?
O4 S2 N3 109.8(3) . . ?
O3 S2 N3 103.0(2) . . ?
O4 S2 C23 108.8(3) . . ?
O3 S2 C23 108.9(3) . . ?
N3 S2 C23 106.4(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.733
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.733
_refine_diff_density_max    1.846
_refine_diff_density_min   -0.502
_refine_diff_density_rms    0.085
