  
data_exp_488 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C29 H25 N S2' 
_chemical_formula_sum 
 'C29 H25 N S2' 
_chemical_formula_weight          451.62 
  
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' 
 '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                    9.5618(7) 
_cell_length_b                    12.3346(9) 
_cell_length_c                    20.6715(14) 
_cell_angle_alpha                 93.930(6) 
_cell_angle_beta                  101.275(6) 
_cell_angle_gamma                 96.220(6) 
_cell_volume                      2366.8(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used   3228
_cell_measurement_theta_min     3.5900
_cell_measurement_theta_max     26.0590
  
_exptl_crystal_description        prism
_exptl_crystal_colour             light_yellow 
_exptl_crystal_size_max           0.43 
_exptl_crystal_size_mid           0.36 
_exptl_crystal_size_min           0.21 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.267 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              952 
_exptl_absorpt_coefficient_mu     0.242 
_exptl_absorpt_correction_T_min                   0.69864
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       295(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   'Xcalibur 3' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22864 
_diffrn_reflns_av_R_equivalents   0.0466 
_diffrn_reflns_av_sigmaI/netI     0.1055 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          3.57 
_diffrn_reflns_theta_max          30.50 
_reflns_number_total              12841 
_reflns_number_gt                 5147 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection     'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement     'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction      'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_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)+(0.0560P)²+0.0000P] 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      SHELXL 
_refine_ls_extinction_coef        0.0034(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          12841 
_refine_ls_number_parameters      613 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1730 
_refine_ls_R_factor_gt            0.0652 
_refine_ls_wR_factor_ref          0.1931 
_refine_ls_wR_factor_gt           0.1309 
_refine_ls_goodness_of_fit_ref    1.001 
_refine_ls_restrained_S_all       1.001 
_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 
S1 S 0.22922(9) 0.10755(7) 0.20666(4) 0.0573(2) Uani 1 1 d . . . 
S2 S 0.24076(11) 0.41354(7) 0.13079(4) 0.0682(3) Uani 1 1 d . . . 
N1 N -0.1018(3) 0.2208(2) 0.13120(11) 0.0578(7) Uani 1 1 d . . . 
C1 C 0.8707(4) -0.0712(3) 0.34220(14) 0.0599(9) Uani 1 1 d . . . 
C2 C 0.4090(4) 0.1658(3) 0.22087(13) 0.0557(8) Uani 1 1 d . . . 
C3 C 0.4233(4) 0.2676(3) 0.19885(14) 0.0592(9) Uani 1 1 d . . . 
C4 C 0.2896(4) 0.2991(3) 0.16992(14) 0.0565(8) Uani 1 1 d . . . 
C5 C 0.1730(4) 0.2213(2) 0.17063(13) 0.0532(8) Uani 1 1 d . . . 
C6 C 0.0419(4) 0.2570(3) 0.14059(13) 0.0518(8) Uani 1 1 d . . . 
C7 C 0.0623(4) 0.3579(3) 0.11614(14) 0.0591(8) Uani 1 1 d . . . 
C8 C -0.0764(4) 0.3873(3) 0.08935(14) 0.0607(9) Uani 1 1 d . . . 
C9 C -0.1291(5) 0.4760(3) 0.05802(15) 0.0737(11) Uani 1 1 d . . . 
H9A H -0.0663 0.5351 0.0511 0.088 Uiso 1 1 calc R . . 
C10 C -0.2738(6) 0.4745(4) 0.03780(17) 0.0892(13) Uani 1 1 d . . . 
H10A H -0.3094 0.5329 0.0166 0.107 Uiso 1 1 calc R . . 
C11 C -0.3697(5) 0.3869(4) 0.04820(18) 0.0851(12) Uani 1 1 d . . . 
H11A H -0.4678 0.3887 0.0340 0.102 Uiso 1 1 calc R . . 
C12 C -0.3230(4) 0.2982(3) 0.07889(16) 0.0751(11) Uani 1 1 d . . . 
H12A H -0.3873 0.2400 0.0856 0.090 Uiso 1 1 calc R . . 
C13 C -0.1757(4) 0.2994(3) 0.09943(14) 0.0606(9) Uani 1 1 d . . . 
C14 C -0.1657(4) 0.1168(3) 0.14703(13) 0.0627(9) Uani 1 1 d . . . 
H14A H -0.2464 0.1293 0.1675 0.075 Uiso 1 1 calc R . . 
H14B H -0.0955 0.0871 0.1793 0.075 Uiso 1 1 calc R . . 
C15 C -0.2176(4) 0.0331(3) 0.08805(13) 0.0545(8) Uani 1 1 d . . . 
C16 C -0.1665(5) 0.0396(4) 0.03159(18) 0.1058(16) Uani 1 1 d . . . 
H16A H -0.0975 0.0975 0.0290 0.127 Uiso 1 1 calc R . . 
C17 C -0.2139(6) -0.0367(5) -0.0218(2) 0.126(2) Uani 1 1 d . . . 
H17A H -0.1799 -0.0283 -0.0606 0.152 Uiso 1 1 calc R . . 
C18 C -0.3086(6) -0.1229(4) -0.0185(2) 0.1148(18) Uani 1 1 d . . . 
H18A H -0.3358 -0.1775 -0.0534 0.138 Uiso 1 1 calc R . . 
C19 C -0.3633(7) -0.1294(5) 0.0359(3) 0.166(3) Uani 1 1 d . . . 
H19A H -0.4341 -0.1864 0.0377 0.200 Uiso 1 1 calc R . . 
C20 C -0.3160(6) -0.0521(4) 0.08973(19) 0.121(2) Uani 1 1 d . . . 
H20A H -0.3532 -0.0595 0.1278 0.146 Uiso 1 1 calc R . . 
C21 C 0.5216(3) 0.1039(3) 0.25256(13) 0.0519(7) Uani 1 1 d . . . 
C22 C 0.6476(4) 0.1584(3) 0.29222(15) 0.0619(9) Uani 1 1 d . . . 
H22A H 0.6585 0.2344 0.2996 0.074 Uiso 1 1 calc R . . 
C23 C 0.7555(4) 0.1017(3) 0.32057(14) 0.0611(9) Uani 1 1 d . . . 
H23A H 0.8379 0.1405 0.3472 0.073 Uiso 1 1 calc R . . 
C24 C 0.7465(4) -0.0123(3) 0.31102(13) 0.0523(8) Uani 1 1 d . . . 
C25 C 0.6205(4) -0.0654(3) 0.27141(14) 0.0593(8) Uani 1 1 d . . . 
H25A H 0.6097 -0.1413 0.2637 0.071 Uiso 1 1 calc R . . 
C26 C 0.5106(4) -0.0090(3) 0.24297(14) 0.0605(9) Uani 1 1 d . . . 
H26A H 0.4275 -0.0478 0.2169 0.073 Uiso 1 1 calc R . . 
C27 C 0.9106(5) -0.0379(3) 0.41671(15) 0.0916(13) Uani 1 1 d . . . 
H27A H 0.8301 -0.0592 0.4364 0.137 Uiso 1 1 calc R . . 
H27B H 0.9360 0.0400 0.4243 0.137 Uiso 1 1 calc R . . 
H27C H 0.9909 -0.0737 0.4362 0.137 Uiso 1 1 calc R . . 
C28 C 1.0006(4) -0.0386(3) 0.31101(17) 0.0802(11) Uani 1 1 d . . . 
H28A H 0.9759 -0.0596 0.2642 0.120 Uiso 1 1 calc R . . 
H28B H 1.0799 -0.0750 0.3307 0.120 Uiso 1 1 calc R . . 
H28C H 1.0270 0.0393 0.3186 0.120 Uiso 1 1 calc R . . 
C29 C 0.8348(4) -0.1955(3) 0.33176(18) 0.0812(11) Uani 1 1 d . . . 
H29A H 0.7544 -0.2175 0.3514 0.122 Uiso 1 1 calc R . . 
H29B H 0.9164 -0.2290 0.3522 0.122 Uiso 1 1 calc R . . 
H29C H 0.8111 -0.2183 0.2852 0.122 Uiso 1 1 calc R . . 
S1A S -0.36940(10) 0.51170(7) 0.32527(4) 0.0631(3) Uani 1 1 d . . . 
S2A S -0.43807(11) 0.63378(8) 0.13940(4) 0.0722(3) Uani 1 1 d . . . 
N1A N -0.6945(3) 0.6412(2) 0.26021(12) 0.0655(8) Uani 1 1 d . . . 
C1A C 0.2695(4) 0.3021(3) 0.43296(15) 0.0641(9) Uani 1 1 d . . . 
C2A C -0.2261(4) 0.4836(3) 0.28861(14) 0.0582(8) Uani 1 1 d . . . 
C3A C -0.2409(4) 0.5195(3) 0.22634(15) 0.0642(9) Uani 1 1 d . . . 
C4A C -0.3661(4) 0.5703(3) 0.20858(14) 0.0602(9) Uani 1 1 d . . . 
C5A C -0.4488(4) 0.5724(3) 0.25729(14) 0.0571(8) Uani 1 1 d . . . 
C6A C -0.5713(4) 0.6258(3) 0.23731(14) 0.0576(8) Uani 1 1 d . . . 
C7A C -0.5799(4) 0.6637(3) 0.17563(15) 0.0623(9) Uani 1 1 d . . . 
C8A C -0.7150(4) 0.7041(3) 0.15724(16) 0.0653(9) Uani 1 1 d . . . 
C9A C -0.7887(5) 0.7468(3) 0.10153(18) 0.0806(11) Uani 1 1 d . . . 
H9AA H -0.7465 0.7566 0.0651 0.097 Uiso 1 1 calc R . . 
C10A C -0.9250(5) 0.7743(4) 0.1010(2) 0.0945(13) Uani 1 1 d . . . 
H10B H -0.9746 0.8034 0.0642 0.113 Uiso 1 1 calc R . . 
C11A C -0.9888(5) 0.7588(3) 0.1555(2) 0.0909(12) Uani 1 1 d . . . 
H11B H -1.0812 0.7769 0.1540 0.109 Uiso 1 1 calc R . . 
C12A C -0.9190(5) 0.7176(3) 0.21122(19) 0.0833(12) Uani 1 1 d . . . 
H12B H -0.9619 0.7092 0.2475 0.100 Uiso 1 1 calc R . . 
C13A C -0.7831(4) 0.6889(3) 0.21181(16) 0.0662(9) Uani 1 1 d . . . 
C14A C -0.7264(4) 0.6132(3) 0.32321(15) 0.0685(10) Uani 1 1 d . . . 
H14C H -0.6648 0.5598 0.3403 0.082 Uiso 1 1 calc R . . 
H14D H -0.8250 0.5787 0.3157 0.082 Uiso 1 1 calc R . . 
C15A C -0.7072(4) 0.7083(3) 0.37510(14) 0.0584(8) Uani 1 1 d . . . 
C16A C -0.7646(4) 0.6952(3) 0.43080(17) 0.0813(11) Uani 1 1 d . . . 
H16B H -0.8159 0.6286 0.4353 0.098 Uiso 1 1 calc R . . 
C17A C -0.7464(6) 0.7793(5) 0.4795(2) 0.1093(17) Uani 1 1 d . . . 
H17B H -0.7856 0.7691 0.5167 0.131 Uiso 1 1 calc R . . 
C18A C -0.6723(6) 0.8775(5) 0.4743(2) 0.1174(19) Uani 1 1 d . . . 
H18B H -0.6597 0.9341 0.5078 0.141 Uiso 1 1 calc R . . 
C19A C -0.6164(5) 0.8916(4) 0.4191(2) 0.1005(14) Uani 1 1 d . . . 
H19B H -0.5669 0.9589 0.4145 0.121 Uiso 1 1 calc R . . 
C20A C -0.6326(4) 0.8071(3) 0.36995(17) 0.0770(11) Uani 1 1 d . . . 
H20B H -0.5924 0.8174 0.3330 0.092 Uiso 1 1 calc R . . 
C21A C -0.1080(4) 0.4307(3) 0.32478(14) 0.0562(8) Uani 1 1 d . . . 
C22A C -0.0803(4) 0.4301(3) 0.39295(15) 0.0737(11) Uani 1 1 d . A . 
H22B H -0.1429 0.4592 0.4166 0.088 Uiso 1 1 calc R . . 
C23A C 0.0366(4) 0.3878(3) 0.42670(15) 0.0726(10) Uani 1 1 d . . . 
H23B H 0.0510 0.3900 0.4726 0.087 Uiso 1 1 calc R A . 
C24A C 0.1338(4) 0.3423(3) 0.39513(14) 0.0581(8) Uani 1 1 d . A . 
C25A C 0.1035(4) 0.3391(3) 0.32618(14) 0.0638(9) Uani 1 1 d . . . 
H25B H 0.1646 0.3078 0.3024 0.077 Uiso 1 1 calc R A . 
C26A C -0.0148(4) 0.3811(3) 0.29223(14) 0.0649(9) Uani 1 1 d . A . 
H26B H -0.0324 0.3760 0.2462 0.078 Uiso 1 1 calc R . . 
C29A C 0.4030(10) 0.3606(11) 0.4145(6) 0.124(4) Uani 0.50 1 d P A 1 
H29D H 0.3970 0.3476 0.3677 0.187 Uiso 0.50 1 calc PR A 1 
H29E H 0.4870 0.3331 0.4378 0.187 Uiso 0.50 1 calc PR A 1 
H29F H 0.4092 0.4378 0.4264 0.187 Uiso 0.50 1 calc PR A 1 
C28A C 0.2651(14) 0.1823(8) 0.4192(6) 0.133(4) Uani 0.50 1 d P A 1 
H28D H 0.2482 0.1638 0.3722 0.199 Uiso 0.50 1 calc PR A 1 
H28E H 0.1891 0.1453 0.4367 0.199 Uiso 0.50 1 calc PR A 1 
H28F H 0.3552 0.1601 0.4397 0.199 Uiso 0.50 1 calc PR A 1 
C27A C 0.2938(13) 0.3298(12) 0.5102(4) 0.139(5) Uani 0.50 1 d P A 1 
H27D H 0.2155 0.2931 0.5263 0.209 Uiso 0.50 1 calc PR A 1 
H27E H 0.2985 0.4074 0.5200 0.209 Uiso 0.50 1 calc PR A 1 
H27F H 0.3823 0.3056 0.5312 0.209 Uiso 0.50 1 calc PR A 1 
C28B C 0.3539(10) 0.2473(9) 0.3853(4) 0.086(2) Uani 0.50 1 d P A 2 
H28G H 0.2994 0.2419 0.3407 0.129 Uiso 0.50 1 calc PR A 2 
H28H H 0.3696 0.1753 0.3978 0.129 Uiso 0.50 1 calc PR A 2 
H28I H 0.4448 0.2907 0.3880 0.129 Uiso 0.50 1 calc PR A 2 
C29B C 0.3638(10) 0.3995(7) 0.4709(4) 0.091(3) Uani 0.50 1 d P A 2 
H29G H 0.4059 0.4424 0.4410 0.136 Uiso 0.50 1 calc PR A 2 
H29H H 0.4386 0.3755 0.5028 0.136 Uiso 0.50 1 calc PR A 2 
H29I H 0.3076 0.4432 0.4934 0.136 Uiso 0.50 1 calc PR A 2 
C27B C 0.2286(11) 0.2183(9) 0.4790(6) 0.105(3) Uani 0.50 1 d P A 2 
H27G H 0.1868 0.1506 0.4534 0.157 Uiso 0.50 1 calc PR A 2 
H27H H 0.1602 0.2452 0.5025 0.157 Uiso 0.50 1 calc PR A 2 
H27I H 0.3129 0.2064 0.5101 0.157 Uiso 0.50 1 calc PR A 2 
H3 H 0.521(4) 0.312(2) 0.2034(13) 0.065(9) Uiso 1 1 d . . . 
H3A H -0.167(4) 0.510(2) 0.2010(14) 0.070(10) Uiso 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 
S1 C5 1.721(3) . ? 
S1 C2 1.750(3) . ? 
S2 C7 1.729(4) . ? 
S2 C4 1.737(3) . ? 
N1 C6 1.369(4) . ? 
N1 C13 1.388(4) . ? 
N1 C14 1.446(4) . ? 
C1 C24 1.518(4) . ? 
C1 C29 1.525(5) . ? 
C1 C27 1.529(4) . ? 
C1 C28 1.536(4) . ? 
C2 C3 1.367(4) . ? 
C2 C21 1.463(4) . ? 
C3 C4 1.408(5) . ? 
C3 H3 1.02(3) . ? 
C4 C5 1.393(4) . ? 
C5 C6 1.415(4) . ? 
C6 C7 1.384(4) . ? 
C7 C8 1.429(5) . ? 
C8 C9 1.400(4) . ? 
C8 C13 1.416(5) . ? 
C9 C10 1.362(5) . ? 
C9 H9A 0.9300 . ? 
C10 C11 1.395(6) . ? 
C10 H10A 0.9300 . ? 
C11 C12 1.375(5) . ? 
C11 H11A 0.9300 . ? 
C12 C13 1.388(5) . ? 
C12 H12A 0.9300 . ? 
C14 C15 1.510(4) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 C20 1.340(5) . ? 
C15 C16 1.354(4) . ? 
C16 C17 1.371(5) . ? 
C16 H16A 0.9300 . ? 
C17 C18 1.334(6) . ? 
C17 H17A 0.9300 . ? 
C18 C19 1.333(6) . ? 
C18 H18A 0.9300 . ? 
C19 C20 1.384(6) . ? 
C19 H19A 0.9300 . ? 
C20 H20A 0.9300 . ? 
C21 C26 1.383(4) . ? 
C21 C22 1.392(4) . ? 
C22 C23 1.369(4) . ? 
C22 H22A 0.9300 . ? 
C23 C24 1.397(4) . ? 
C23 H23A 0.9300 . ? 
C24 C25 1.386(4) . ? 
C25 C26 1.381(4) . ? 
C25 H25A 0.9300 . ? 
C26 H26A 0.9300 . ? 
C27 H27A 0.9600 . ? 
C27 H27B 0.9600 . ? 
C27 H27C 0.9600 . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C29 H29A 0.9600 . ? 
C29 H29B 0.9600 . ? 
C29 H29C 0.9600 . ? 
S1A C5A 1.721(3) . ? 
S1A C2A 1.745(3) . ? 
S2A C7A 1.733(4) . ? 
S2A C4A 1.737(3) . ? 
N1A C6A 1.379(4) . ? 
N1A C13A 1.386(4) . ? 
N1A C14A 1.450(4) . ? 
C1A C28A 1.480(10) . ? 
C1A C29B 1.494(8) . ? 
C1A C27B 1.523(8) . ? 
C1A C29A 1.525(9) . ? 
C1A C24A 1.528(5) . ? 
C1A C28B 1.554(8) . ? 
C1A C27A 1.575(8) . ? 
C2A C3A 1.376(4) . ? 
C2A C21A 1.469(5) . ? 
C3A C4A 1.408(5) . ? 
C3A H3A 0.97(3) . ? 
C4A C5A 1.397(4) . ? 
C5A C6A 1.411(5) . ? 
C6A C7A 1.378(4) . ? 
C7A C8A 1.426(5) . ? 
C8A C9A 1.396(5) . ? 
C8A C13A 1.422(5) . ? 
C9A C10A 1.380(5) . ? 
C9A H9AA 0.9300 . ? 
C10A C11A 1.396(5) . ? 
C10A H10B 0.9300 . ? 
C11A C12A 1.373(5) . ? 
C11A H11B 0.9300 . ? 
C12A C13A 1.381(5) . ? 
C12A H12B 0.9300 . ? 
C14A C15A 1.504(4) . ? 
C14A H14C 0.9700 . ? 
C14A H14D 0.9700 . ? 
C15A C20A 1.365(5) . ? 
C15A C16A 1.381(4) . ? 
C16A C17A 1.367(6) . ? 
C16A H16B 0.9300 . ? 
C17A C18A 1.357(7) . ? 
C17A H17B 0.9300 . ? 
C18A C19A 1.367(6) . ? 
C18A H18B 0.9300 . ? 
C19A C20A 1.378(5) . ? 
C19A H19B 0.9300 . ? 
C20A H20B 0.9300 . ? 
C21A C22A 1.383(4) . ? 
C21A C26A 1.384(5) . ? 
C22A C23A 1.370(5) . ? 
C22A H22B 0.9300 . ? 
C23A C24A 1.381(5) . ? 
C23A H23B 0.9300 . ? 
C24A C25A 1.395(4) . ? 
C25A C26A 1.382(5) . ? 
C25A H25B 0.9300 . ? 
C26A H26B 0.9300 . ? 
C29A H29D 0.9600 . ? 
C29A H29E 0.9600 . ? 
C29A H29F 0.9600 . ? 
C28A H28D 0.9600 . ? 
C28A H28E 0.9600 . ? 
C28A H28F 0.9600 . ? 
C27A H27D 0.9600 . ? 
C27A H27E 0.9600 . ? 
C27A H27F 0.9600 . ? 
C28B H28G 0.9600 . ? 
C28B H28H 0.9600 . ? 
C28B H28I 0.9600 . ? 
C29B H29G 0.9600 . ? 
C29B H29H 0.9600 . ? 
C29B H29I 0.9600 . ? 
C27B H27G 0.9600 . ? 
C27B H27H 0.9600 . ? 
C27B H27I 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 
C5 S1 C2 91.24(16) . . ? 
C7 S2 C4 89.86(16) . . ? 
C6 N1 C13 107.3(3) . . ? 
C6 N1 C14 126.8(3) . . ? 
C13 N1 C14 125.8(3) . . ? 
C24 C1 C29 112.6(3) . . ? 
C24 C1 C27 109.6(3) . . ? 
C29 C1 C27 108.2(3) . . ? 
C24 C1 C28 108.9(3) . . ? 
C29 C1 C28 108.3(3) . . ? 
C27 C1 C28 109.3(3) . . ? 
C3 C2 C21 128.5(3) . . ? 
C3 C2 S1 112.1(3) . . ? 
C21 C2 S1 119.3(2) . . ? 
C2 C3 C4 112.0(3) . . ? 
C2 C3 H3 121.9(18) . . ? 
C4 C3 H3 126.1(18) . . ? 
C5 C4 C3 113.8(3) . . ? 
C5 C4 S2 113.2(3) . . ? 
C3 C4 S2 133.0(3) . . ? 
C4 C5 C6 111.3(3) . . ? 
C4 C5 S1 110.9(3) . . ? 
C6 C5 S1 137.8(3) . . ? 
N1 C6 C7 110.3(3) . . ? 
N1 C6 C5 137.3(3) . . ? 
C7 C6 C5 112.3(3) . . ? 
C6 C7 C8 107.5(3) . . ? 
C6 C7 S2 113.3(3) . . ? 
C8 C7 S2 139.1(3) . . ? 
C9 C8 C13 118.7(4) . . ? 
C9 C8 C7 135.9(4) . . ? 
C13 C8 C7 105.3(3) . . ? 
C10 C9 C8 119.0(4) . . ? 
C10 C9 H9A 120.5 . . ? 
C8 C9 H9A 120.5 . . ? 
C9 C10 C11 121.3(4) . . ? 
C9 C10 H10A 119.3 . . ? 
C11 C10 H10A 119.3 . . ? 
C12 C11 C10 121.8(4) . . ? 
C12 C11 H11A 119.1 . . ? 
C10 C11 H11A 119.1 . . ? 
C11 C12 C13 117.1(4) . . ? 
C11 C12 H12A 121.5 . . ? 
C13 C12 H12A 121.5 . . ? 
C12 C13 N1 128.4(3) . . ? 
C12 C13 C8 122.1(3) . . ? 
N1 C13 C8 109.5(3) . . ? 
N1 C14 C15 114.2(2) . . ? 
N1 C14 H14A 108.7 . . ? 
C15 C14 H14A 108.7 . . ? 
N1 C14 H14B 108.7 . . ? 
C15 C14 H14B 108.7 . . ? 
H14A C14 H14B 107.6 . . ? 
C20 C15 C16 117.0(3) . . ? 
C20 C15 C14 121.0(3) . . ? 
C16 C15 C14 122.0(3) . . ? 
C15 C16 C17 121.7(4) . . ? 
C15 C16 H16A 119.1 . . ? 
C17 C16 H16A 119.1 . . ? 
C18 C17 C16 120.4(4) . . ? 
C18 C17 H17A 119.8 . . ? 
C16 C17 H17A 119.8 . . ? 
C19 C18 C17 118.8(4) . . ? 
C19 C18 H18A 120.6 . . ? 
C17 C18 H18A 120.6 . . ? 
C18 C19 C20 120.7(5) . . ? 
C18 C19 H19A 119.6 . . ? 
C20 C19 H19A 119.6 . . ? 
C15 C20 C19 121.2(4) . . ? 
C15 C20 H20A 119.4 . . ? 
C19 C20 H20A 119.4 . . ? 
C26 C21 C22 117.4(3) . . ? 
C26 C21 C2 122.3(3) . . ? 
C22 C21 C2 120.3(3) . . ? 
C23 C22 C21 120.9(3) . . ? 
C23 C22 H22A 119.5 . . ? 
C21 C22 H22A 119.5 . . ? 
C22 C23 C24 122.4(3) . . ? 
C22 C23 H23A 118.8 . . ? 
C24 C23 H23A 118.8 . . ? 
C25 C24 C23 116.0(3) . . ? 
C25 C24 C1 123.6(3) . . ? 
C23 C24 C1 120.5(3) . . ? 
C26 C25 C24 122.0(3) . . ? 
C26 C25 H25A 119.0 . . ? 
C24 C25 H25A 119.0 . . ? 
C25 C26 C21 121.3(3) . . ? 
C25 C26 H26A 119.4 . . ? 
C21 C26 H26A 119.4 . . ? 
C1 C27 H27A 109.5 . . ? 
C1 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C1 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C1 C28 H28A 109.5 . . ? 
C1 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C1 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C1 C29 H29A 109.5 . . ? 
C1 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C1 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C5A S1A C2A 92.00(15) . . ? 
C7A S2A C4A 90.22(16) . . ? 
C6A N1A C13A 107.3(3) . . ? 
C6A N1A C14A 126.7(3) . . ? 
C13A N1A C14A 126.0(3) . . ? 
C28A C1A C29B 141.4(6) . . ? 
C28A C1A C27B 55.8(6) . . ? 
C29B C1A C27B 111.3(6) . . ? 
C28A C1A C29A 109.7(8) . . ? 
C29B C1A C29A 53.8(6) . . ? 
C27B C1A C29A 139.9(6) . . ? 
C28A C1A C24A 110.9(5) . . ? 
C29B C1A C24A 107.7(4) . . ? 
C27B C1A C24A 109.6(5) . . ? 
C29A C1A C24A 110.6(4) . . ? 
C28A C1A C28B 55.7(6) . . ? 
C29B C1A C28B 108.3(6) . . ? 
C27B C1A C28B 108.3(6) . . ? 
C29A C1A C28B 57.1(6) . . ? 
C24A C1A C28B 111.7(4) . . ? 
C28A C1A C27A 108.4(7) . . ? 
C29B C1A C27A 55.2(6) . . ? 
C27B C1A C27A 57.6(6) . . ? 
C29A C1A C27A 104.0(7) . . ? 
C24A C1A C27A 113.0(4) . . ? 
C28B C1A C27A 135.2(5) . . ? 
C3A C2A C21A 128.2(3) . . ? 
C3A C2A S1A 111.4(3) . . ? 
C21A C2A S1A 120.4(2) . . ? 
C2A C3A C4A 112.5(3) . . ? 
C2A C3A H3A 119.5(19) . . ? 
C4A C3A H3A 128.0(18) . . ? 
C5A C4A C3A 113.6(3) . . ? 
C5A C4A S2A 112.9(3) . . ? 
C3A C4A S2A 133.5(3) . . ? 
C4A C5A C6A 111.1(3) . . ? 
C4A C5A S1A 110.6(3) . . ? 
C6A C5A S1A 138.3(2) . . ? 
C7A C6A N1A 109.7(3) . . ? 
C7A C6A C5A 113.3(3) . . ? 
N1A C6A C5A 136.6(3) . . ? 
C6A C7A C8A 108.4(3) . . ? 
C6A C7A S2A 112.6(3) . . ? 
C8A C7A S2A 138.4(3) . . ? 
C9A C8A C13A 119.0(4) . . ? 
C9A C8A C7A 136.0(3) . . ? 
C13A C8A C7A 104.9(3) . . ? 
C10A C9A C8A 119.3(4) . . ? 
C10A C9A H9AA 120.4 . . ? 
C8A C9A H9AA 120.4 . . ? 
C9A C10A C11A 120.3(4) . . ? 
C9A C10A H10B 119.8 . . ? 
C11A C10A H10B 119.8 . . ? 
C12A C11A C10A 121.9(4) . . ? 
C12A C11A H11B 119.0 . . ? 
C10A C11A H11B 119.0 . . ? 
C11A C12A C13A 118.1(4) . . ? 
C11A C12A H12B 121.0 . . ? 
C13A C12A H12B 121.0 . . ? 
C12A C13A N1A 129.0(3) . . ? 
C12A C13A C8A 121.4(3) . . ? 
N1A C13A C8A 109.6(3) . . ? 
N1A C14A C15A 114.9(3) . . ? 
N1A C14A H14C 108.5 . . ? 
C15A C14A H14C 108.5 . . ? 
N1A C14A H14D 108.5 . . ? 
C15A C14A H14D 108.5 . . ? 
H14C C14A H14D 107.5 . . ? 
C20A C15A C16A 118.4(3) . . ? 
C20A C15A C14A 122.5(3) . . ? 
C16A C15A C14A 119.1(3) . . ? 
C17A C16A C15A 120.5(4) . . ? 
C17A C16A H16B 119.8 . . ? 
C15A C16A H16B 119.8 . . ? 
C18A C17A C16A 121.1(4) . . ? 
C18A C17A H17B 119.4 . . ? 
C16A C17A H17B 119.4 . . ? 
C17A C18A C19A 118.8(4) . . ? 
C17A C18A H18B 120.6 . . ? 
C19A C18A H18B 120.6 . . ? 
C18A C19A C20A 120.7(5) . . ? 
C18A C19A H19B 119.7 . . ? 
C20A C19A H19B 119.7 . . ? 
C15A C20A C19A 120.5(4) . . ? 
C15A C20A H20B 119.7 . . ? 
C19A C20A H20B 119.7 . . ? 
C22A C21A C26A 116.1(3) . . ? 
C22A C21A C2A 122.5(3) . . ? 
C26A C21A C2A 121.4(3) . . ? 
C23A C22A C21A 122.1(3) . . ? 
C23A C22A H22B 119.0 . . ? 
C21A C22A H22B 119.0 . . ? 
C22A C23A C24A 122.5(3) . . ? 
C22A C23A H23B 118.8 . . ? 
C24A C23A H23B 118.8 . . ? 
C23A C24A C25A 115.7(3) . . ? 
C23A C24A C1A 122.5(3) . . ? 
C25A C24A C1A 121.8(3) . . ? 
C26A C25A C24A 121.7(3) . . ? 
C26A C25A H25B 119.1 . . ? 
C24A C25A H25B 119.1 . . ? 
C25A C26A C21A 121.9(3) . . ? 
C25A C26A H26B 119.1 . . ? 
C21A C26A H26B 119.1 . . ? 
C1A C29A H29D 109.5 . . ? 
C1A C29A H29E 109.5 . . ? 
H29D C29A H29E 109.5 . . ? 
C1A C29A H29F 109.5 . . ? 
H29D C29A H29F 109.5 . . ? 
H29E C29A H29F 109.5 . . ? 
C1A C28A H28D 109.5 . . ? 
C1A C28A H28E 109.5 . . ? 
H28D C28A H28E 109.5 . . ? 
C1A C28A H28F 109.5 . . ? 
H28D C28A H28F 109.5 . . ? 
H28E C28A H28F 109.5 . . ? 
C1A C27A H27D 109.5 . . ? 
C1A C27A H27E 109.5 . . ? 
H27D C27A H27E 109.5 . . ? 
C1A C27A H27F 109.5 . . ? 
H27D C27A H27F 109.5 . . ? 
H27E C27A H27F 109.5 . . ? 
C1A C28B H28G 109.5 . . ? 
C1A C28B H28H 109.5 . . ? 
H28G C28B H28H 109.5 . . ? 
C1A C28B H28I 109.5 . . ? 
H28G C28B H28I 109.5 . . ? 
H28H C28B H28I 109.5 . . ? 
C1A C29B H29G 109.5 . . ? 
C1A C29B H29H 109.5 . . ? 
H29G C29B H29H 109.5 . . ? 
C1A C29B H29I 109.5 . . ? 
H29G C29B H29I 109.5 . . ? 
H29H C29B H29I 109.5 . . ? 
C1A C27B H27G 109.5 . . ? 
C1A C27B H27H 109.5 . . ? 
H27G C27B H27H 109.5 . . ? 
C1A C27B H27I 109.5 . . ? 
H27G C27B H27I 109.5 . . ? 
H27H C27B H27I 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 
C5 S1 C2 C3 0.1(2) . . . . ? 
C5 S1 C2 C21 -179.4(2) . . . . ? 
C21 C2 C3 C4 179.0(3) . . . . ? 
S1 C2 C3 C4 -0.5(3) . . . . ? 
C2 C3 C4 C5 0.7(4) . . . . ? 
C2 C3 C4 S2 -176.7(2) . . . . ? 
C7 S2 C4 C5 0.7(2) . . . . ? 
C7 S2 C4 C3 178.1(3) . . . . ? 
C3 C4 C5 C6 -179.6(3) . . . . ? 
S2 C4 C5 C6 -1.7(3) . . . . ? 
C3 C4 C5 S1 -0.6(3) . . . . ? 
S2 C4 C5 S1 177.29(14) . . . . ? 
C2 S1 C5 C4 0.3(2) . . . . ? 
C2 S1 C5 C6 178.9(3) . . . . ? 
C13 N1 C6 C7 0.6(3) . . . . ? 
C14 N1 C6 C7 176.7(3) . . . . ? 
C13 N1 C6 C5 177.4(3) . . . . ? 
C14 N1 C6 C5 -6.5(5) . . . . ? 
C4 C5 C6 N1 -174.7(3) . . . . ? 
S1 C5 C6 N1 6.7(6) . . . . ? 
C4 C5 C6 C7 2.1(4) . . . . ? 
S1 C5 C6 C7 -176.6(2) . . . . ? 
N1 C6 C7 C8 -0.3(3) . . . . ? 
C5 C6 C7 C8 -177.9(2) . . . . ? 
N1 C6 C7 S2 176.12(19) . . . . ? 
C5 C6 C7 S2 -1.5(3) . . . . ? 
C4 S2 C7 C6 0.4(2) . . . . ? 
C4 S2 C7 C8 175.2(4) . . . . ? 
C6 C7 C8 C9 -179.7(3) . . . . ? 
S2 C7 C8 C9 5.3(6) . . . . ? 
C6 C7 C8 C13 -0.1(3) . . . . ? 
S2 C7 C8 C13 -175.1(3) . . . . ? 
C13 C8 C9 C10 -0.5(5) . . . . ? 
C7 C8 C9 C10 179.0(3) . . . . ? 
C8 C9 C10 C11 0.5(5) . . . . ? 
C9 C10 C11 C12 -0.4(6) . . . . ? 
C10 C11 C12 C13 0.2(6) . . . . ? 
C11 C12 C13 N1 -180.0(3) . . . . ? 
C11 C12 C13 C8 -0.3(5) . . . . ? 
C6 N1 C13 C12 179.1(3) . . . . ? 
C14 N1 C13 C12 2.9(5) . . . . ? 
C6 N1 C13 C8 -0.7(3) . . . . ? 
C14 N1 C13 C8 -176.8(3) . . . . ? 
C9 C8 C13 C12 0.4(5) . . . . ? 
C7 C8 C13 C12 -179.3(3) . . . . ? 
C9 C8 C13 N1 -179.8(3) . . . . ? 
C7 C8 C13 N1 0.5(3) . . . . ? 
C6 N1 C14 C15 -101.3(3) . . . . ? 
C13 N1 C14 C15 74.1(4) . . . . ? 
N1 C14 C15 C20 -159.2(4) . . . . ? 
N1 C14 C15 C16 21.4(5) . . . . ? 
C20 C15 C16 C17 0.5(8) . . . . ? 
C14 C15 C16 C17 180.0(5) . . . . ? 
C15 C16 C17 C18 -2.7(9) . . . . ? 
C16 C17 C18 C19 4.6(10) . . . . ? 
C17 C18 C19 C20 -4.3(11) . . . . ? 
C16 C15 C20 C19 -0.3(8) . . . . ? 
C14 C15 C20 C19 -179.7(5) . . . . ? 
C18 C19 C20 C15 2.2(10) . . . . ? 
C3 C2 C21 C26 -146.3(3) . . . . ? 
S1 C2 C21 C26 33.1(4) . . . . ? 
C3 C2 C21 C22 31.5(5) . . . . ? 
S1 C2 C21 C22 -149.1(3) . . . . ? 
C26 C21 C22 C23 -0.2(5) . . . . ? 
C2 C21 C22 C23 -178.1(3) . . . . ? 
C21 C22 C23 C24 0.6(5) . . . . ? 
C22 C23 C24 C25 -0.6(5) . . . . ? 
C22 C23 C24 C1 178.5(3) . . . . ? 
C29 C1 C24 C25 -6.6(4) . . . . ? 
C27 C1 C24 C25 -127.0(3) . . . . ? 
C28 C1 C24 C25 113.5(3) . . . . ? 
C29 C1 C24 C23 174.4(3) . . . . ? 
C27 C1 C24 C23 53.9(4) . . . . ? 
C28 C1 C24 C23 -65.5(4) . . . . ? 
C23 C24 C25 C26 0.1(5) . . . . ? 
C1 C24 C25 C26 -179.0(3) . . . . ? 
C24 C25 C26 C21 0.3(5) . . . . ? 
C22 C21 C26 C25 -0.3(5) . . . . ? 
C2 C21 C26 C25 177.5(3) . . . . ? 
C5A S1A C2A C3A -0.4(3) . . . . ? 
C5A S1A C2A C21A 178.1(3) . . . . ? 
C21A C2A C3A C4A -177.7(3) . . . . ? 
S1A C2A C3A C4A 0.7(4) . . . . ? 
C2A C3A C4A C5A -0.7(4) . . . . ? 
C2A C3A C4A S2A 177.8(3) . . . . ? 
C7A S2A C4A C5A 0.1(3) . . . . ? 
C7A S2A C4A C3A -178.4(4) . . . . ? 
C3A C4A C5A C6A 179.0(3) . . . . ? 
S2A C4A C5A C6A 0.2(4) . . . . ? 
C3A C4A C5A S1A 0.4(4) . . . . ? 
S2A C4A C5A S1A -178.39(16) . . . . ? 
C2A S1A C5A C4A 0.0(2) . . . . ? 
C2A S1A C5A C6A -178.1(4) . . . . ? 
C13A N1A C6A C7A 0.5(4) . . . . ? 
C14A N1A C6A C7A -179.4(3) . . . . ? 
C13A N1A C6A C5A -171.4(4) . . . . ? 
C14A N1A C6A C5A 8.7(6) . . . . ? 
C4A C5A C6A C7A -0.6(4) . . . . ? 
S1A C5A C6A C7A 177.5(3) . . . . ? 
C4A C5A C6A N1A 171.2(3) . . . . ? 
S1A C5A C6A N1A -10.8(7) . . . . ? 
N1A C6A C7A C8A -0.8(4) . . . . ? 
C5A C6A C7A C8A 173.2(3) . . . . ? 
N1A C6A C7A S2A -173.3(2) . . . . ? 
C5A C6A C7A S2A 0.6(4) . . . . ? 
C4A S2A C7A C6A -0.4(3) . . . . ? 
C4A S2A C7A C8A -169.7(4) . . . . ? 
C6A C7A C8A C9A -176.3(4) . . . . ? 
S2A C7A C8A C9A -6.7(7) . . . . ? 
C6A C7A C8A C13A 0.7(4) . . . . ? 
S2A C7A C8A C13A 170.3(3) . . . . ? 
C13A C8A C9A C10A 0.7(6) . . . . ? 
C7A C8A C9A C10A 177.5(4) . . . . ? 
C8A C9A C10A C11A -0.5(7) . . . . ? 
C9A C10A C11A C12A 0.9(7) . . . . ? 
C10A C11A C12A C13A -1.5(6) . . . . ? 
C11A C12A C13A N1A -176.6(4) . . . . ? 
C11A C12A C13A C8A 1.7(6) . . . . ? 
C6A N1A C13A C12A 178.4(4) . . . . ? 
C14A N1A C13A C12A -1.7(6) . . . . ? 
C6A N1A C13A C8A -0.1(4) . . . . ? 
C14A N1A C13A C8A 179.8(3) . . . . ? 
C9A C8A C13A C12A -1.4(5) . . . . ? 
C7A C8A C13A C12A -179.0(3) . . . . ? 
C9A C8A C13A N1A 177.2(3) . . . . ? 
C7A C8A C13A N1A -0.4(4) . . . . ? 
C6A N1A C14A C15A 102.1(4) . . . . ? 
C13A N1A C14A C15A -77.8(4) . . . . ? 
N1A C14A C15A C20A -15.6(5) . . . . ? 
N1A C14A C15A C16A 165.6(3) . . . . ? 
C20A C15A C16A C17A -0.1(6) . . . . ? 
C14A C15A C16A C17A 178.7(4) . . . . ? 
C15A C16A C17A C18A 0.1(7) . . . . ? 
C16A C17A C18A C19A 0.5(8) . . . . ? 
C17A C18A C19A C20A -1.2(8) . . . . ? 
C16A C15A C20A C19A -0.6(6) . . . . ? 
C14A C15A C20A C19A -179.3(4) . . . . ? 
C18A C19A C20A C15A 1.2(7) . . . . ? 
C3A C2A C21A C22A 158.5(3) . . . . ? 
S1A C2A C21A C22A -19.7(4) . . . . ? 
C3A C2A C21A C26A -19.5(5) . . . . ? 
S1A C2A C21A C26A 162.3(3) . . . . ? 
C26A C21A C22A C23A 3.2(5) . . . . ? 
C2A C21A C22A C23A -174.9(3) . . . . ? 
C21A C22A C23A C24A -0.6(6) . . . . ? 
C22A C23A C24A C25A -1.7(5) . . . . ? 
C22A C23A C24A C1A 175.8(3) . . . . ? 
C28A C1A C24A C23A 115.8(8) . . . . ? 
C29B C1A C24A C23A -65.2(6) . . . . ? 
C27B C1A C24A C23A 56.0(7) . . . . ? 
C29A C1A C24A C23A -122.3(7) . . . . ? 
C28B C1A C24A C23A 176.0(5) . . . . ? 
C27A C1A C24A C23A -6.2(8) . . . . ? 
C28A C1A C24A C25A -66.8(8) . . . . ? 
C29B C1A C24A C25A 112.2(5) . . . . ? 
C27B C1A C24A C25A -126.6(6) . . . . ? 
C29A C1A C24A C25A 55.1(7) . . . . ? 
C28B C1A C24A C25A -6.6(6) . . . . ? 
C27A C1A C24A C25A 171.2(7) . . . . ? 
C23A C24A C25A C26A 1.3(5) . . . . ? 
C1A C24A C25A C26A -176.2(3) . . . . ? 
C24A C25A C26A C21A 1.4(5) . . . . ? 
C22A C21A C26A C25A -3.6(5) . . . . ? 
C2A C21A C26A C25A 174.6(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.889 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.233 
_refine_diff_density_min   -0.332 
_refine_diff_density_rms    0.049 
  
