Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_General _journal_coden_Cambridge 222 _publ_contact_author_name 'Kohtaro Osakada' _publ_contact_author_email kosakada@res.titech.ac.jp _publ_contact_author_fax +81-45-924-5224 _publ_contact_author_phone +81-45-924-5224 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Yuji Suzaki' 'Toshiaki Taira' 'Kohtaro Osakada' _publ_author_address ; Chemical Resources Laboratory R1-3, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 JAPAN ; _publ_section_title ; Irreversible and Reversible Formation of [2]Rotaxane Containing Platinum(II) Complex with an N-Alkyl Bipyridinium Ligand as the Axis Component ; data_[trans-2b][PtCl3(dmso)] _database_code_depnum_ccdc_archive 'CCDC 614949' #=============================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H29 Cl5 N2 O2 Pt2 S2 ' _chemical_formula_moiety 'C18 H29 Cl5 N2 O2 Pt2 S2 ' _chemical_formula_weight 937.00 _chemical_melting_point ? #=============================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 13.771(3) _cell_length_b 21.187(12) _cell_length_c 9.604(2) _cell_angle_alpha 90.0000 _cell_angle_beta 96.80(2) _cell_angle_gamma 90.0000 _cell_volume 2782.4(18) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.1 _cell_measurement_theta_max 16.9 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 2.237 _exptl_crystal_density_meas 2.000 _exptl_crystal_density_method ? _exptl_crystal_F_000 1760.00 _exptl_absorpt_coefficient_mu 10.652 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.090 _exptl_absorpt_correction_T_max 0.202 #=============================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 6795 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 #=============================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6382 _reflns_number_gt 4376 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0538 _refine_ls_wR_factor_ref 0.0719 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4383 _refine_ls_number_parameters 309 _refine_ls_goodness_of_fit_ref 0.934 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0041Fo^2^ + 1.0000\s(Fo^2^)]' _refine_ls_shift/su_max 0.0013 _refine_diff_density_max 3.97 _refine_diff_density_min -4.04 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #========================================================================= # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Pt(1) Pt 0.14005(3) 0.15162(2) 0.40092(4) 0.03647(11) Uani 1.00 1 d . . . Pt(2) Pt -0.42109(3) 0.14648(2) -0.14732(4) 0.03627(11) Uani 1.00 1 d . . . Cl(1) Cl 0.1873(2) 0.25575(17) 0.4073(6) 0.0914(14) Uani 1.00 1 d . . . Cl(2) Cl 0.1039(2) 0.04639(16) 0.3843(4) 0.0714(11) Uani 1.00 1 d . . . Cl(3) Cl -0.4690(2) 0.24030(16) -0.0559(4) 0.0673(10) Uani 1.00 1 d . . . Cl(4) Cl -0.5839(2) 0.11569(17) -0.1745(3) 0.0559(8) Uani 1.00 1 d . . . Cl(5) Cl -0.3790(2) 0.04982(13) -0.2326(3) 0.0556(8) Uani 1.00 1 d . . . S(1) S -0.01358(19) 0.17549(12) 0.4301(2) 0.0399(6) Uani 1.00 1 d . . . S(2) S -0.2646(2) 0.17102(16) -0.1114(3) 0.0498(8) Uani 1.00 1 d . . . O(1) O -0.0745(6) 0.1257(4) 0.4825(11) 0.063(2) Uani 1.00 1 d . . . O(2) O -0.2090(6) 0.1419(5) 0.0126(10) 0.079(3) Uani 1.00 1 d . . . N(1) N 0.2803(6) 0.1282(3) 0.3674(9) 0.039(2) Uani 1.00 1 d . . . N(2) N 0.7501(6) 0.0346(4) 0.2407(10) 0.042(2) Uani 1.00 1 d . . . C(1) C -0.0208(10) 0.2425(6) 0.5338(16) 0.066(4) Uani 1.00 1 d . . . C(2) C -0.0694(11) 0.2018(9) 0.2655(14) 0.092(6) Uani 1.00 1 d . . . C(3) C 0.3423(7) 0.1031(5) 0.4698(11) 0.041(2) Uani 1.00 1 d . . . C(4) C 0.4365(7) 0.0865(5) 0.4515(11) 0.041(2) Uani 1.00 1 d . . . C(5) C 0.4684(7) 0.0949(4) 0.3198(10) 0.037(2) Uani 1.00 1 d . . . C(6) C 0.4040(9) 0.1214(6) 0.2128(12) 0.056(3) Uani 1.00 1 d . . . C(7) C 0.3091(8) 0.1361(6) 0.2411(13) 0.052(3) Uani 1.00 1 d . . . C(8) C 0.5664(7) 0.0738(4) 0.2920(10) 0.036(2) Uani 1.00 1 d . . . C(9) C 0.6451(8) 0.0729(6) 0.3980(12) 0.048(3) Uani 1.00 1 d . . . C(10) C 0.7362(8) 0.0520(5) 0.3716(12) 0.048(3) Uani 1.00 1 d . . . C(11) C 0.6768(8) 0.0362(5) 0.1361(11) 0.044(3) Uani 1.00 1 d . . . C(12) C 0.5843(7) 0.0562(5) 0.1585(10) 0.041(2) Uani 1.00 1 d . . . C(13) C 0.8486(8) 0.0096(5) 0.2111(14) 0.053(3) Uani 1.00 1 d . . . C(14) C 0.8472(10) -0.0620(6) 0.2091(16) 0.064(4) Uani 1.00 1 d . . . C(15) C 0.9439(11) -0.0887(8) 0.1689(17) 0.078(5) Uani 1.00 1 d . . . C(16) C 0.9466(17) -0.0858(9) 0.014(2) 0.113(8) Uani 1.00 1 d . . . C(17) C -0.2427(14) 0.2539(8) -0.108(2) 0.154(10) Uani 1.00 1 d . . . C(18) C -0.2018(11) 0.1523(9) -0.2543(19) 0.093(6) Uani 1.00 1 d . . . H(1) H -0.0178 0.2296 0.6290 0.081 Uiso 1.00 1 c R . . H(2) H -0.0803 0.2643 0.5075 0.081 Uiso 1.00 1 c R . . H(3) H 0.0328 0.2695 0.5228 0.081 Uiso 1.00 1 c R . . H(4) H -0.0614 0.2461 0.2566 0.110 Uiso 1.00 1 c R . . H(5) H -0.1372 0.1920 0.2572 0.110 Uiso 1.00 1 c R . . H(6) H -0.0402 0.1808 0.1937 0.110 Uiso 1.00 1 c R . . H(7) H 0.3207 0.0976 0.5594 0.050 Uiso 1.00 1 c R . . H(8) H 0.4803 0.0701 0.5267 0.050 Uiso 1.00 1 c R . . H(9) H 0.4250 0.1285 0.1234 0.068 Uiso 1.00 1 c R . . H(10) H 0.2638 0.1528 0.1681 0.064 Uiso 1.00 1 c R . . H(11) H 0.6345 0.0859 0.4896 0.059 Uiso 1.00 1 c R . . H(12) H 0.7891 0.0502 0.4446 0.057 Uiso 1.00 1 c R . . H(13) H 0.6889 0.0237 0.0447 0.055 Uiso 1.00 1 c R . . H(14) H 0.5327 0.0576 0.0836 0.050 Uiso 1.00 1 c R . . H(15) H 0.8632 0.0245 0.1227 0.064 Uiso 1.00 1 c R . . H(16) H 0.8972 0.0239 0.2826 0.064 Uiso 1.00 1 c R . . H(17) H 0.8363 -0.0768 0.2993 0.078 Uiso 1.00 1 c R . . H(18) H 0.7957 -0.0761 0.1416 0.078 Uiso 1.00 1 c R . . H(19) H 0.9960 -0.0633 0.2116 0.094 Uiso 1.00 1 c R . . H(20) H 0.9529 -0.1310 0.2005 0.094 Uiso 1.00 1 c R . . H(21) H 0.9211 -0.1243 -0.0255 0.142 Uiso 1.00 1 c R . . H(22) H 1.0109 -0.0795 -0.0103 0.142 Uiso 1.00 1 c R . . H(23) H 0.9060 -0.0518 -0.0216 0.142 Uiso 1.00 1 c R . . H(24) H -0.2362 0.2681 -0.2001 0.189 Uiso 1.00 1 c R . . H(25) H -0.1848 0.2637 -0.0477 0.189 Uiso 1.00 1 c R . . H(26) H -0.2969 0.2743 -0.0747 0.189 Uiso 1.00 1 c R . . H(27) H -0.1773 0.1104 -0.2452 0.113 Uiso 1.00 1 c R . . H(28) H -0.1490 0.1808 -0.2594 0.113 Uiso 1.00 1 c R . . H(29) H -0.2465 0.1556 -0.3372 0.113 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.0256(2) 0.0392(2) 0.0457(2) 0.00120(14) 0.00918(16) 0.00163(16) Pt(2) 0.0311(2) 0.0387(2) 0.0403(2) -0.00226(16) 0.00979(17) 0.00154(16) Cl(1) 0.053(2) 0.0427(18) 0.187(4) -0.0119(15) 0.049(2) -0.017(2) Cl(2) 0.0471(17) 0.0420(16) 0.126(3) -0.0014(14) 0.0136(18) -0.0008(17) Cl(3) 0.059(2) 0.0468(17) 0.100(2) 0.0032(15) 0.0281(18) -0.0161(16) Cl(4) 0.0343(14) 0.076(2) 0.0579(16) -0.0107(14) 0.0089(12) 0.0004(15) Cl(5) 0.0602(18) 0.0467(15) 0.0605(16) 0.0046(14) 0.0097(14) -0.0114(13) S(1) 0.0282(12) 0.0405(13) 0.0530(14) 0.0001(10) 0.0132(10) 0.0027(11) S(2) 0.0305(14) 0.0578(18) 0.0623(17) -0.0112(12) 0.0105(12) -0.0019(14) O(1) 0.046(5) 0.043(4) 0.106(7) -0.011(4) 0.025(4) 0.003(4) O(2) 0.038(5) 0.131(10) 0.066(6) -0.019(5) -0.006(4) 0.023(5) N(1) 0.038(4) 0.027(4) 0.053(5) 0.005(3) 0.010(3) 0.001(3) N(2) 0.029(4) 0.036(4) 0.065(5) 0.005(3) 0.023(4) 0.006(4) C(1) 0.053(7) 0.053(7) 0.096(10) 0.006(6) 0.029(7) -0.012(7) C(2) 0.055(9) 0.156(18) 0.063(8) 0.048(10) -0.001(7) 0.014(10) C(3) 0.036(5) 0.049(6) 0.039(5) 0.005(4) 0.005(4) 0.005(4) C(4) 0.030(5) 0.055(6) 0.041(5) 0.012(4) 0.008(4) 0.005(4) C(5) 0.032(5) 0.037(5) 0.044(5) -0.002(4) 0.012(4) -0.006(4) C(6) 0.049(7) 0.072(8) 0.048(6) 0.014(6) 0.011(5) 0.017(6) C(7) 0.033(5) 0.075(8) 0.052(6) 0.020(5) 0.015(5) 0.018(5) C(8) 0.031(5) 0.035(5) 0.044(5) 0.004(4) 0.013(4) -0.002(4) C(9) 0.040(6) 0.056(7) 0.052(6) 0.001(5) 0.014(5) -0.015(5) C(10) 0.030(5) 0.056(6) 0.057(6) 0.000(4) 0.005(4) -0.002(5) C(11) 0.038(5) 0.045(6) 0.055(6) 0.013(4) 0.023(4) 0.008(4) C(12) 0.031(5) 0.055(6) 0.039(5) 0.004(4) 0.017(4) 0.002(4) C(13) 0.029(5) 0.046(6) 0.087(9) 0.004(4) 0.017(5) -0.004(6) C(14) 0.056(8) 0.055(8) 0.084(9) 0.015(6) 0.027(7) 0.008(6) C(15) 0.054(8) 0.080(11) 0.102(12) 0.021(8) 0.012(8) -0.022(9) C(16) 0.130(19) 0.102(15) 0.123(16) 0.008(13) 0.079(14) 0.003(12) C(17) 0.072(12) 0.059(11) 0.34(3) -0.037(9) 0.068(17) -0.048(16) C(18) 0.040(8) 0.155(19) 0.087(11) -0.005(9) 0.020(7) 0.004(10) #========================================================================= _computing_data_collection WinAFC _computing_cell_refinement WinAFC _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.7.0' _computing_molecular_graphics ? #========================================================================= # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) Cl(1) 2.299(3) no . . Pt(1) Cl(2) 2.286(3) no . . Pt(1) S(1) 2.225(2) no . . Pt(1) N(1) 2.057(9) no . . Pt(2) Cl(3) 2.301(3) no . . Pt(2) Cl(4) 2.320(2) no . . Pt(2) Cl(5) 2.305(3) no . . Pt(2) S(2) 2.204(2) no . . S(1) O(1) 1.473(10) no . . S(1) C(1) 1.743(14) no . . S(1) C(2) 1.765(14) no . . S(2) O(2) 1.473(10) no . . S(2) C(17) 1.782(17) no . . S(2) C(18) 1.752(18) no . . N(1) C(3) 1.335(13) no . . N(1) C(7) 1.331(16) no . . N(2) C(10) 1.346(15) no . . N(2) C(11) 1.337(13) no . . N(2) C(13) 1.513(14) no . . C(3) C(4) 1.375(15) no . . C(4) C(5) 1.399(15) no . . C(5) C(6) 1.393(15) no . . C(5) C(8) 1.475(14) no . . C(6) C(7) 1.401(18) no . . C(8) C(9) 1.397(14) no . . C(8) C(12) 1.385(14) no . . C(9) C(10) 1.381(16) no . . C(11) C(12) 1.383(15) no . . C(13) C(14) 1.517(17) no . . C(14) C(15) 1.54(2) no . . C(15) C(16) 1.50(2) no . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(1) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(2) H(5) 0.950 no . . C(2) H(6) 0.950 no . . C(3) H(7) 0.950 no . . C(4) H(8) 0.950 no . . C(6) H(9) 0.950 no . . C(7) H(10) 0.950 no . . C(9) H(11) 0.950 no . . C(10) H(12) 0.950 no . . C(11) H(13) 0.950 no . . C(12) H(14) 0.950 no . . C(13) H(15) 0.950 no . . C(13) H(16) 0.950 no . . C(14) H(17) 0.950 no . . C(14) H(18) 0.950 no . . C(15) H(19) 0.950 no . . C(15) H(20) 0.950 no . . C(16) H(21) 0.950 no . . C(16) H(22) 0.950 no . . C(16) H(23) 0.950 no . . C(17) H(24) 0.950 no . . C(17) H(25) 0.950 no . . C(17) H(26) 0.950 no . . C(18) H(27) 0.950 no . . C(18) H(28) 0.950 no . . C(18) H(29) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Pt(1) Cl(2) 175.18(16) no . . . Cl(1) Pt(1) S(1) 92.80(12) no . . . Cl(1) Pt(1) N(1) 88.1(2) no . . . Cl(2) Pt(1) S(1) 91.61(12) no . . . Cl(2) Pt(1) N(1) 87.4(2) no . . . S(1) Pt(1) N(1) 178.1(2) no . . . Cl(3) Pt(2) Cl(4) 88.22(12) no . . . Cl(3) Pt(2) Cl(5) 177.00(13) no . . . Cl(3) Pt(2) S(2) 93.19(12) no . . . Cl(4) Pt(2) Cl(5) 89.47(12) no . . . Cl(4) Pt(2) S(2) 176.38(12) no . . . Cl(5) Pt(2) S(2) 89.00(12) no . . . Pt(1) S(1) O(1) 117.9(3) no . . . Pt(1) S(1) C(1) 112.1(4) no . . . Pt(1) S(1) C(2) 106.2(5) no . . . O(1) S(1) C(1) 108.3(6) no . . . O(1) S(1) C(2) 109.1(7) no . . . C(1) S(1) C(2) 101.9(8) no . . . Pt(2) S(2) O(2) 115.6(4) no . . . Pt(2) S(2) C(17) 113.3(6) no . . . Pt(2) S(2) C(18) 112.8(5) no . . . O(2) S(2) C(17) 109.1(9) no . . . O(2) S(2) C(18) 106.3(7) no . . . C(17) S(2) C(18) 98.0(10) no . . . Pt(1) N(1) C(3) 120.8(7) no . . . Pt(1) N(1) C(7) 119.9(7) no . . . C(3) N(1) C(7) 119.2(9) no . . . C(10) N(2) C(11) 121.1(9) no . . . C(10) N(2) C(13) 120.1(9) no . . . C(11) N(2) C(13) 118.8(9) no . . . N(1) C(3) C(4) 122.6(10) no . . . C(3) C(4) C(5) 119.0(9) no . . . C(4) C(5) C(6) 118.5(10) no . . . C(4) C(5) C(8) 121.1(9) no . . . C(6) C(5) C(8) 120.3(10) no . . . C(5) C(6) C(7) 118.2(11) no . . . N(1) C(7) C(6) 122.3(10) no . . . C(5) C(8) C(9) 121.4(9) no . . . C(5) C(8) C(12) 121.1(8) no . . . C(9) C(8) C(12) 117.5(9) no . . . C(8) C(9) C(10) 121.0(10) no . . . N(2) C(10) C(9) 119.5(9) no . . . N(2) C(11) C(12) 121.2(10) no . . . C(8) C(12) C(11) 119.7(9) no . . . N(2) C(13) C(14) 110.0(9) no . . . C(13) C(14) C(15) 111.1(12) no . . . C(14) C(15) C(16) 111.1(14) no . . . S(1) C(1) H(1) 108.6 no . . . S(1) C(1) H(2) 110.6 no . . . S(1) C(1) H(3) 109.3 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(3) 109.5 no . . . H(2) C(1) H(3) 109.5 no . . . S(1) C(2) H(4) 110.4 no . . . S(1) C(2) H(5) 109.0 no . . . S(1) C(2) H(6) 109.0 no . . . H(4) C(2) H(5) 109.5 no . . . H(4) C(2) H(6) 109.5 no . . . H(5) C(2) H(6) 109.5 no . . . N(1) C(3) H(7) 118.3 no . . . C(4) C(3) H(7) 119.1 no . . . C(3) C(4) H(8) 121.3 no . . . C(5) C(4) H(8) 119.7 no . . . C(5) C(6) H(9) 119.7 no . . . C(7) C(6) H(9) 122.0 no . . . N(1) C(7) H(10) 118.7 no . . . C(6) C(7) H(10) 119.0 no . . . C(8) C(9) H(11) 118.6 no . . . C(10) C(9) H(11) 120.4 no . . . N(2) C(10) H(12) 119.8 no . . . C(9) C(10) H(12) 120.7 no . . . N(2) C(11) H(13) 119.2 no . . . C(12) C(11) H(13) 119.6 no . . . C(8) C(12) H(14) 119.5 no . . . C(11) C(12) H(14) 120.8 no . . . N(2) C(13) H(15) 110.0 no . . . N(2) C(13) H(16) 108.9 no . . . C(14) C(13) H(15) 109.0 no . . . C(14) C(13) H(16) 109.6 no . . . H(15) C(13) H(16) 109.5 no . . . C(13) C(14) H(17) 108.8 no . . . C(13) C(14) H(18) 109.3 no . . . C(15) C(14) H(17) 110.0 no . . . C(15) C(14) H(18) 108.2 no . . . H(17) C(14) H(18) 109.5 no . . . C(14) C(15) H(19) 108.5 no . . . C(14) C(15) H(20) 110.6 no . . . C(16) C(15) H(19) 107.4 no . . . C(16) C(15) H(20) 109.8 no . . . H(19) C(15) H(20) 109.5 no . . . C(15) C(16) H(21) 108.1 no . . . C(15) C(16) H(22) 112.5 no . . . C(15) C(16) H(23) 107.8 no . . . H(21) C(16) H(22) 109.5 no . . . H(21) C(16) H(23) 109.5 no . . . H(22) C(16) H(23) 109.5 no . . . S(2) C(17) H(24) 109.2 no . . . S(2) C(17) H(25) 110.7 no . . . S(2) C(17) H(26) 108.5 no . . . H(24) C(17) H(25) 109.5 no . . . H(24) C(17) H(26) 109.5 no . . . H(25) C(17) H(26) 109.5 no . . . S(2) C(18) H(27) 110.0 no . . . S(2) C(18) H(28) 110.4 no . . . S(2) C(18) H(29) 108.0 no . . . H(27) C(18) H(28) 109.5 no . . . H(27) C(18) H(29) 109.5 no . . . H(28) C(18) H(29) 109.5 no . . . # End of CIF