# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data__Cytidine_(Rigaku_Master_f _database_code_depnum_ccdc_archive 'CCDC 919191' #TrackingRef 'web_deposit_cif_file_0_TakehikoMori_1357883486.DThTTF-CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H8 S6 ' _chemical_formula_moiety 'C14 H8 S6 ' _chemical_formula_weight 368.58 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _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,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 30.895(7) _cell_length_b 6.2288(17) _cell_length_c 7.8286(16) _cell_angle_alpha 90.0000 _cell_angle_beta 94.063(18) _cell_angle_gamma 90.0000 _cell_volume 1502.8(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.4 _cell_measurement_theta_max 17.2 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.075 _exptl_crystal_density_diffrn 1.629 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752.00 _exptl_absorpt_coefficient_mu 0.893 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.756 _exptl_absorpt_correction_T_max 0.836 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 298.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 4073 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3432 _reflns_number_gt 2886 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1509 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4074 _refine_ls_number_parameters 189 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.96 _refine_diff_density_min -1.00 _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) ; 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 S(1) S 0.43984(4) -0.0510(2) 0.98067(16) 0.0588(3) Uani 1.00 1 d . . . S(2) S 0.30357(3) 0.35362(17) 0.90665(14) 0.0463(3) Uani 1.00 1 d . . . S(3) S 0.30400(3) -0.04876(18) 1.10732(12) 0.0417(2) Uani 1.00 1 d . . . S(4) S 0.19902(3) 0.35865(17) 0.88302(14) 0.0471(3) Uani 1.00 1 d . . . S(5) S 0.19838(3) -0.04317(17) 1.08337(12) 0.0402(2) Uani 1.00 1 d . . . S(6) S 0.06180(4) -0.0373(2) 0.89124(16) 0.0596(3) Uani 1.00 1 d . . . C(1) C 0.46243(14) -0.2837(7) 1.0633(5) 0.0544(13) Uani 1.00 1 d . . . C(2) C 0.43332(13) -0.4111(7) 1.1353(5) 0.0519(13) Uani 1.00 1 d . . . C(3) C 0.39124(12) -0.3149(6) 1.1261(4) 0.0407(10) Uani 1.00 1 d . . . C(4) C 0.38929(12) -0.1178(6) 1.0451(4) 0.0378(10) Uani 1.00 1 d . . . C(5) C 0.35233(11) 0.0208(6) 1.0127(4) 0.0367(10) Uani 1.00 1 d . . . C(6) C 0.35101(12) 0.2053(6) 0.9235(4) 0.0427(11) Uani 1.00 1 d . . . C(7) C 0.27294(12) 0.1558(6) 1.0022(4) 0.0362(10) Uani 1.00 1 d . . . C(8) C 0.22957(12) 0.1578(6) 0.9925(4) 0.0365(10) Uani 1.00 1 d . . . C(9) C 0.15098(12) 0.2138(6) 0.8770(4) 0.0420(11) Uani 1.00 1 d . . . C(10) C 0.15021(11) 0.0297(6) 0.9653(4) 0.0349(9) Uani 1.00 1 d . . . C(11) C 0.11250(12) -0.1081(6) 0.9790(4) 0.0363(10) Uani 1.00 1 d . . . C(12) C 0.11117(13) -0.3050(6) 1.0564(4) 0.0428(11) Uani 1.00 1 d . . . C(13) C 0.06911(14) -0.3961(7) 1.0456(5) 0.0525(13) Uani 1.00 1 d . . . C(14) C 0.03983(14) -0.2700(8) 0.9613(5) 0.0609(14) Uani 1.00 1 d . . . H(1) H 0.4938 -0.3126 1.0099 0.065 Uiso 1.00 1 c R . . H(2) H 0.4439 -0.5131 1.2142 0.062 Uiso 1.00 1 c R . . H(3) H 0.3636 -0.3592 1.1633 0.049 Uiso 1.00 1 c R . . H(4) H 0.3755 0.2560 0.8615 0.051 Uiso 1.00 1 c R . . H(5) H 0.1247 0.2950 0.8161 0.050 Uiso 1.00 1 c R . . H(6) H 0.1341 -0.3679 1.1112 0.051 Uiso 1.00 1 c R . . H(7) H 0.0608 -0.5352 1.0849 0.063 Uiso 1.00 1 c R . . H(8) H 0.0110 -0.3041 0.9270 0.073 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 S(1) 0.0451(6) 0.0583(7) 0.0741(8) -0.0081(5) 0.0120(5) 0.0090(6) S(2) 0.0507(6) 0.0362(5) 0.0520(6) -0.0057(4) 0.0027(4) 0.0096(5) S(3) 0.0377(5) 0.0451(6) 0.0421(5) -0.0038(4) 0.0019(4) 0.0130(5) S(4) 0.0523(6) 0.0359(5) 0.0532(6) 0.0045(5) 0.0029(5) 0.0110(5) S(5) 0.0375(5) 0.0422(5) 0.0404(5) 0.0003(4) -0.0010(4) 0.0116(4) S(6) 0.0437(6) 0.0651(8) 0.0679(7) 0.0059(6) -0.0106(5) 0.0134(6) C(1) 0.044(2) 0.057(2) 0.062(2) 0.001(2) 0.002(2) -0.007(2) C(2) 0.048(2) 0.060(3) 0.047(2) -0.000(2) -0.0022(19) 0.005(2) C(3) 0.035(2) 0.044(2) 0.043(2) -0.0039(18) -0.0021(16) 0.0011(19) C(4) 0.036(2) 0.044(2) 0.0329(19) -0.0080(17) -0.0017(16) -0.0045(17) C(5) 0.0352(19) 0.042(2) 0.0323(18) -0.0095(17) 0.0009(15) 0.0010(17) C(6) 0.045(2) 0.044(2) 0.039(2) -0.0095(19) 0.0015(17) 0.0030(19) C(7) 0.044(2) 0.032(2) 0.0322(19) -0.0032(17) -0.0011(16) 0.0003(16) C(8) 0.041(2) 0.033(2) 0.0346(19) -0.0005(17) 0.0036(16) 0.0033(17) C(9) 0.045(2) 0.040(2) 0.041(2) 0.0094(19) 0.0011(17) 0.0063(19) C(10) 0.0373(19) 0.037(2) 0.0299(17) 0.0063(17) 0.0003(15) -0.0014(16) C(11) 0.039(2) 0.038(2) 0.0312(18) 0.0048(17) 0.0002(15) -0.0018(16) C(12) 0.043(2) 0.041(2) 0.043(2) 0.0032(19) -0.0028(17) 0.0044(19) C(13) 0.048(2) 0.052(2) 0.056(2) -0.009(2) 0.000(2) 0.001(2) C(14) 0.044(2) 0.072(3) 0.065(2) -0.013(2) -0.007(2) -0.001(2) #============================================================================== _computing_data_collection WinAFC _computing_cell_refinement WinAFC _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE 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 S(1) C(1) 1.715(4) yes . . S(1) C(4) 1.726(3) yes . . S(2) C(6) 1.730(3) yes . . S(2) C(7) 1.753(3) yes . . S(3) C(5) 1.767(3) yes . . S(3) C(7) 1.763(3) yes . . S(4) C(8) 1.754(3) yes . . S(4) C(9) 1.735(3) yes . . S(5) C(8) 1.761(3) yes . . S(5) C(10) 1.755(3) yes . . S(6) C(11) 1.723(3) yes . . S(6) C(14) 1.708(5) yes . . C(1) C(2) 1.352(6) yes . . C(2) C(3) 1.429(5) yes . . C(3) C(4) 1.381(5) yes . . C(4) C(5) 1.439(5) yes . . C(5) C(6) 1.344(5) yes . . C(7) C(8) 1.337(5) yes . . C(9) C(10) 1.340(5) yes . . C(10) C(11) 1.457(5) yes . . C(11) C(12) 1.370(5) yes . . C(12) C(13) 1.415(5) yes . . C(13) C(14) 1.336(6) yes . . C(1) H(1) 1.098 no . . C(2) H(2) 0.929 no . . C(3) H(3) 0.962 no . . C(6) H(4) 0.980 no . . C(9) H(5) 1.042 no . . C(12) H(6) 0.893 no . . C(13) H(7) 0.961 no . . C(14) H(8) 0.937 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 C(1) S(1) C(4) 92.2(2) yes . . . C(6) S(2) C(7) 94.14(18) yes . . . C(5) S(3) C(7) 94.32(17) yes . . . C(8) S(4) C(9) 94.13(18) yes . . . C(8) S(5) C(10) 94.08(17) yes . . . C(11) S(6) C(14) 91.5(2) yes . . . S(1) C(1) C(2) 112.8(3) yes . . . C(1) C(2) C(3) 111.3(4) yes . . . C(2) C(3) C(4) 114.0(3) yes . . . S(1) C(4) C(3) 109.7(2) yes . . . S(1) C(4) C(5) 121.8(2) yes . . . C(3) C(4) C(5) 128.5(3) yes . . . S(3) C(5) C(4) 117.6(2) yes . . . S(3) C(5) C(6) 115.6(2) yes . . . C(4) C(5) C(6) 126.8(3) yes . . . S(2) C(6) C(5) 119.4(2) yes . . . S(2) C(7) S(3) 114.5(2) yes . . . S(2) C(7) C(8) 122.6(2) yes . . . S(3) C(7) C(8) 122.9(2) yes . . . S(4) C(8) S(5) 114.4(2) yes . . . S(4) C(8) C(7) 122.5(3) yes . . . S(5) C(8) C(7) 123.1(2) yes . . . S(4) C(9) C(10) 118.5(2) yes . . . S(5) C(10) C(9) 116.6(2) yes . . . S(5) C(10) C(11) 117.5(2) yes . . . C(9) C(10) C(11) 125.9(3) yes . . . S(6) C(11) C(10) 121.9(2) yes . . . S(6) C(11) C(12) 110.5(2) yes . . . C(10) C(11) C(12) 127.5(3) yes . . . C(11) C(12) C(13) 112.9(3) yes . . . C(12) C(13) C(14) 112.4(4) yes . . . S(6) C(14) C(13) 112.8(3) yes . . . S(1) C(1) H(1) 110.0 no . . . C(2) C(1) H(1) 134.0 no . . . C(1) C(2) H(2) 117.8 no . . . C(3) C(2) H(2) 126.5 no . . . C(2) C(3) H(3) 133.5 no . . . C(4) C(3) H(3) 112.5 no . . . S(2) C(6) H(4) 118.1 no . . . C(5) C(6) H(4) 122.5 no . . . S(4) C(9) H(5) 113.4 no . . . C(10) C(9) H(5) 127.6 no . . . C(11) C(12) H(6) 123.9 no . . . C(13) C(12) H(6) 123.2 no . . . C(12) C(13) H(7) 127.5 no . . . C(14) C(13) H(7) 120.1 no . . . S(6) C(14) H(8) 119.5 no . . . C(13) C(14) H(8) 127.2 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(4) C(3) -0.4(3) ? . . . . C(1) S(1) C(4) C(5) 180.0(3) ? . . . . C(4) S(1) C(1) C(2) 0.9(3) ? . . . . C(6) S(2) C(7) S(3) 13.8(2) ? . . . . C(6) S(2) C(7) C(8) -164.8(3) ? . . . . C(7) S(2) C(6) C(5) -8.0(3) ? . . . . C(5) S(3) C(7) S(2) -14.1(2) ? . . . . C(5) S(3) C(7) C(8) 164.4(3) ? . . . . C(7) S(3) C(5) C(4) -174.0(2) ? . . . . C(7) S(3) C(5) C(6) 8.9(3) ? . . . . C(8) S(4) C(9) C(10) 7.8(3) ? . . . . C(9) S(4) C(8) S(5) -14.2(2) ? . . . . C(9) S(4) C(8) C(7) 164.4(3) ? . . . . C(8) S(5) C(10) C(9) -9.8(3) ? . . . . C(8) S(5) C(10) C(11) 173.5(2) ? . . . . C(10) S(5) C(8) S(4) 14.8(2) ? . . . . C(10) S(5) C(8) C(7) -163.8(3) ? . . . . C(11) S(6) C(14) C(13) -0.4(3) ? . . . . C(14) S(6) C(11) C(10) 179.7(3) ? . . . . C(14) S(6) C(11) C(12) 0.5(3) ? . . . . S(1) C(1) C(2) C(3) -1.1(4) ? . . . . C(1) C(2) C(3) C(4) 0.8(5) ? . . . . C(2) C(3) C(4) S(1) -0.2(3) ? . . . . C(2) C(3) C(4) C(5) 179.4(3) ? . . . . S(1) C(4) C(5) S(3) -172.4(2) ? . . . . S(1) C(4) C(5) C(6) 4.3(5) ? . . . . C(3) C(4) C(5) S(3) 8.0(5) ? . . . . C(3) C(4) C(5) C(6) -175.3(3) ? . . . . S(3) C(5) C(6) S(2) -0.7(4) ? . . . . C(4) C(5) C(6) S(2) -177.5(2) ? . . . . S(2) C(7) C(8) S(4) 0.0(3) ? . . . . S(2) C(7) C(8) S(5) 178.4(2) ? . . . . S(3) C(7) C(8) S(4) -178.41(19) ? . . . . S(3) C(7) C(8) S(5) -0.0(4) ? . . . . S(4) C(9) C(10) S(5) 1.4(4) ? . . . . S(4) C(9) C(10) C(11) 177.9(2) ? . . . . S(5) C(10) C(11) S(6) 171.8(2) ? . . . . S(5) C(10) C(11) C(12) -9.1(5) ? . . . . C(9) C(10) C(11) S(6) -4.6(5) ? . . . . C(9) C(10) C(11) C(12) 174.4(3) ? . . . . S(6) C(11) C(12) C(13) -0.6(4) ? . . . . C(10) C(11) C(12) C(13) -179.7(3) ? . . . . C(11) C(12) C(13) C(14) 0.3(5) ? . . . . C(12) C(13) C(14) S(6) 0.2(4) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(2) C(9) 3.518(4) ? . 2_556 S(2) C(10) 3.508(3) ? . 2_556 S(4) C(5) 3.527(3) ? . 2_556 S(4) C(6) 3.505(3) ? . 2_556 C(3) C(6) 3.566(5) ? . 1_545 C(3) C(11) 3.600(5) ? . 2_547 C(5) S(4) 3.527(3) ? . 2_546 C(5) C(9) 3.596(5) ? . 2_546 C(6) S(4) 3.505(3) ? . 2_546 C(6) C(3) 3.566(5) ? . 1_565 C(9) S(2) 3.518(4) ? . 2_546 C(9) C(5) 3.596(5) ? . 2_556 C(9) C(12) 3.565(5) ? . 1_565 C(10) S(2) 3.508(3) ? . 2_546 C(11) C(3) 3.600(5) ? . 2_557 C(12) C(9) 3.565(5) ? . 1_545 S(1) H(1) 3.052 ? . 3_657 S(1) H(5) 3.105 ? . 2_546 S(1) H(7) 3.404 ? . 2_557 S(2) H(3) 3.186 ? . 1_565 S(3) H(6) 3.030 ? . 2_557 S(4) H(6) 3.258 ? . 1_565 S(5) H(3) 3.074 ? . 2_557 S(6) H(2) 3.110 ? . 2_557 S(6) H(4) 3.141 ? . 2_546 S(6) H(7) 3.477 ? . 1_565 S(6) H(8) 3.472 ? . 3_557 C(1) H(1) 2.931 ? . 3_647 C(1) H(7) 3.282 ? . 2_557 C(1) H(8) 3.170 ? . 4_545 C(2) H(1) 3.112 ? . 3_647 C(2) H(4) 3.397 ? . 1_545 C(2) H(7) 3.203 ? . 2_557 C(2) H(8) 3.463 ? . 4_545 C(3) H(4) 3.395 ? . 1_545 C(3) H(5) 3.529 ? . 2_546 C(3) H(6) 3.581 ? . 2_557 C(3) H(7) 3.143 ? . 2_557 C(4) H(5) 2.882 ? . 2_546 C(4) H(6) 3.235 ? . 2_557 C(4) H(7) 3.225 ? . 2_557 C(5) H(5) 3.060 ? . 2_546 C(5) H(6) 3.025 ? . 2_557 C(6) H(3) 3.306 ? . 1_565 C(6) H(5) 3.288 ? . 2_546 C(9) H(4) 3.475 ? . 2_546 C(9) H(6) 3.248 ? . 1_565 C(10) H(3) 3.048 ? . 2_557 C(10) H(4) 3.130 ? . 2_546 C(11) H(2) 3.121 ? . 2_557 C(11) H(3) 3.240 ? . 2_557 C(11) H(4) 2.846 ? . 2_546 C(12) H(2) 3.139 ? . 2_557 C(12) H(3) 3.591 ? . 2_557 C(12) H(4) 3.348 ? . 2_546 C(12) H(5) 3.168 ? . 1_545 C(13) H(2) 3.081 ? . 2_557 C(13) H(5) 3.213 ? . 1_545 C(13) H(8) 3.119 ? . 3_547 C(14) H(2) 3.015 ? . 2_557 C(14) H(7) 3.333 ? . 3_547 C(14) H(8) 3.234 ? . 3_547 H(1) S(1) 3.052 ? . 3_657 H(1) C(1) 2.931 ? . 3_647 H(1) C(2) 3.112 ? . 3_647 H(1) H(1) 2.372 ? . 3_647 H(1) H(2) 2.906 ? . 3_647 H(1) H(8) 3.351 ? . 4_545 H(2) S(6) 3.110 ? . 2_547 H(2) C(11) 3.121 ? . 2_547 H(2) C(12) 3.139 ? . 2_547 H(2) C(13) 3.081 ? . 2_547 H(2) C(14) 3.015 ? . 2_547 H(2) H(1) 2.906 ? . 3_647 H(2) H(7) 3.375 ? . 2_557 H(2) H(8) 3.545 ? . 2_547 H(2) H(8) 3.239 ? . 4_545 H(3) S(2) 3.186 ? . 1_545 H(3) S(5) 3.074 ? . 2_547 H(3) C(6) 3.306 ? . 1_545 H(3) C(10) 3.048 ? . 2_547 H(3) C(11) 3.240 ? . 2_547 H(3) C(12) 3.591 ? . 2_547 H(3) H(4) 3.404 ? . 1_545 H(3) H(6) 3.531 ? . 2_557 H(3) H(7) 3.573 ? . 2_557 H(4) S(6) 3.141 ? . 2_556 H(4) C(2) 3.397 ? . 1_565 H(4) C(3) 3.395 ? . 1_565 H(4) C(9) 3.475 ? . 2_556 H(4) C(10) 3.130 ? . 2_556 H(4) C(11) 2.846 ? . 2_556 H(4) C(12) 3.348 ? . 2_556 H(4) H(3) 3.404 ? . 1_565 H(4) H(5) 3.190 ? . 2_546 H(5) S(1) 3.105 ? . 2_556 H(5) C(3) 3.529 ? . 2_556 H(5) C(4) 2.882 ? . 2_556 H(5) C(5) 3.060 ? . 2_556 H(5) C(6) 3.288 ? . 2_556 H(5) C(12) 3.168 ? . 1_565 H(5) C(13) 3.213 ? . 1_565 H(5) H(4) 3.190 ? . 2_556 H(5) H(6) 3.120 ? . 1_565 H(5) H(7) 3.169 ? . 1_565 H(6) S(3) 3.030 ? . 2_547 H(6) S(4) 3.258 ? . 1_545 H(6) C(3) 3.581 ? . 2_547 H(6) C(4) 3.235 ? . 2_547 H(6) C(5) 3.025 ? . 2_547 H(6) C(9) 3.248 ? . 1_545 H(6) H(3) 3.531 ? . 2_547 H(6) H(5) 3.120 ? . 1_545 H(7) S(1) 3.404 ? . 2_547 H(7) S(6) 3.477 ? . 1_545 H(7) C(1) 3.282 ? . 2_547 H(7) C(2) 3.203 ? . 2_547 H(7) C(3) 3.143 ? . 2_547 H(7) C(4) 3.225 ? . 2_547 H(7) C(14) 3.333 ? . 3_547 H(7) H(2) 3.375 ? . 2_547 H(7) H(3) 3.573 ? . 2_547 H(7) H(5) 3.169 ? . 1_545 H(7) H(8) 2.428 ? . 3_547 H(8) S(6) 3.472 ? . 3_557 H(8) C(1) 3.170 ? . 4_444 H(8) C(2) 3.463 ? . 4_444 H(8) C(13) 3.119 ? . 3_547 H(8) C(14) 3.234 ? . 3_547 H(8) H(1) 3.351 ? . 4_444 H(8) H(2) 3.545 ? . 2_557 H(8) H(2) 3.239 ? . 4_444 H(8) H(7) 2.428 ? . 3_547 H(8) H(8) 2.797 ? . 3_547 data___Cytidine_(Rigaku_Master_f _database_code_depnum_ccdc_archive 'CCDC 919192' #TrackingRef 'web_deposit_cif_file_1_TakehikoMori_1357883486.t-Bu-DThTTF-CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H24 S6 ' _chemical_formula_moiety 'C22 H24 S6 ' _chemical_formula_weight 480.79 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.710(6) _cell_length_b 6.1607(12) _cell_length_c 10.744(4) _cell_angle_alpha 90.0000 _cell_angle_beta 100.39(3) _cell_angle_gamma 90.0000 _cell_volume 1153.0(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.7 _cell_measurement_theta_max 14.9 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.385 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 504.00 _exptl_absorpt_coefficient_mu 0.600 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.650 _exptl_absorpt_correction_T_max 0.887 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 6780 _diffrn_reflns_av_R_equivalents 0.096 _diffrn_reflns_theta_max 30.02 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.02 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3373 _reflns_number_gt 3158 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0807 _refine_ls_wR_factor_ref 0.1768 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5146 _refine_ls_number_parameters 127 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.17 _refine_diff_density_min -0.99 _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) ; 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 S(1) S 0.57377(6) 0.22033(16) 0.48159(11) 0.0610(3) Uani 1.00 1 d . . . S(2) S 0.55793(7) 0.64936(15) 0.35744(10) 0.0594(3) Uani 1.00 1 d . . . S(3) S 0.76273(6) 0.43059(14) 0.22245(10) 0.0547(3) Uani 1.00 1 d . . . C(1) C 0.5269(2) 0.4732(5) 0.4662(3) 0.0446(10) Uani 1.00 1 d . . . C(2) C 0.6357(2) 0.2837(5) 0.3819(3) 0.0537(11) Uani 1.00 1 d . . . C(3) C 0.6314(2) 0.4788(5) 0.3247(3) 0.0466(10) Uani 1.00 1 d . . . C(4) C 0.6821(2) 0.5676(5) 0.2454(3) 0.0456(10) Uani 1.00 1 d . . . C(5) C 0.6770(2) 0.7612(6) 0.1839(3) 0.0573(12) Uani 1.00 1 d . . . C(6) C 0.7370(2) 0.7996(5) 0.1209(3) 0.0566(12) Uani 1.00 1 d . . . C(7) C 0.7916(2) 0.6377(5) 0.1312(3) 0.0452(10) Uani 1.00 1 d . . . C(8) C 0.8640(2) 0.6173(6) 0.0791(3) 0.0510(11) Uani 1.00 1 d . . . C(9) C 0.9267(2) 0.5026(9) 0.1720(5) 0.0848(17) Uani 1.00 1 d . . . C(10) C 0.8475(2) 0.4872(8) -0.0443(4) 0.0902(19) Uani 1.00 1 d . . . C(11) C 0.8951(3) 0.8393(8) 0.0505(5) 0.0941(19) Uani 1.00 1 d . . . H(1) H 0.6726 0.1820 0.3653 0.064 Uiso 1.00 1 c R . . H(2) H 0.6367 0.8619 0.1855 0.068 Uiso 1.00 1 c R . . H(3) H 0.7410 0.9280 0.0732 0.069 Uiso 1.00 1 c R . . H(4) H 0.9556 0.6095 0.2256 0.103 Uiso 1.00 1 c R . . H(5) H 0.9602 0.4265 0.1281 0.103 Uiso 1.00 1 c R . . H(6) H 0.9041 0.4053 0.2229 0.103 Uiso 1.00 1 c R . . H(7) H 0.8736 0.8803 -0.0341 0.118 Uiso 1.00 1 c R . . H(8) H 0.9492 0.8336 0.0598 0.118 Uiso 1.00 1 c R . . H(9) H 0.8806 0.9417 0.1076 0.118 Uiso 1.00 1 c R . . H(10) H 0.8550 0.3362 -0.0266 0.110 Uiso 1.00 1 c R . . H(11) H 0.8809 0.5330 -0.0987 0.110 Uiso 1.00 1 c R . . H(12) H 0.7959 0.5123 -0.0826 0.110 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 S(1) 0.0767(7) 0.0380(5) 0.0729(7) 0.0112(4) 0.0258(6) 0.0107(4) S(2) 0.0757(7) 0.0422(5) 0.0637(7) 0.0179(4) 0.0219(5) 0.0113(4) S(3) 0.0617(6) 0.0358(4) 0.0696(7) 0.0082(4) 0.0198(5) 0.0104(4) C(1) 0.049(2) 0.0349(17) 0.048(2) 0.0023(15) 0.0046(16) 0.0019(15) C(2) 0.060(2) 0.0359(18) 0.067(2) 0.0099(17) 0.018(2) 0.0004(18) C(3) 0.059(2) 0.0326(17) 0.046(2) 0.0030(16) 0.0028(18) -0.0061(15) C(4) 0.055(2) 0.0344(17) 0.045(2) 0.0033(16) 0.0046(17) -0.0015(16) C(5) 0.064(2) 0.047(2) 0.059(2) 0.0183(19) 0.009(2) 0.0117(19) C(6) 0.063(2) 0.043(2) 0.062(2) 0.0063(18) 0.008(2) 0.0133(18) C(7) 0.055(2) 0.0402(18) 0.038(2) -0.0036(16) 0.0007(17) 0.0016(15) C(8) 0.053(2) 0.053(2) 0.047(2) -0.0033(17) 0.0088(19) 0.0010(17) C(9) 0.046(2) 0.120(4) 0.088(3) 0.004(2) 0.012(2) 0.019(3) C(10) 0.082(3) 0.111(4) 0.081(3) -0.018(3) 0.024(2) -0.035(3) C(11) 0.114(4) 0.072(3) 0.105(4) -0.026(2) 0.041(3) 0.001(2) #============================================================================== _computing_data_collection WinAFC _computing_cell_refinement WinAFC _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE 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 S(1) C(1) 1.759(3) yes . . S(1) C(2) 1.711(4) yes . . S(2) C(1) 1.754(3) yes . . S(2) C(3) 1.757(3) yes . . S(3) C(4) 1.714(3) yes . . S(3) C(7) 1.741(3) yes . . C(1) C(1) 1.339(5) yes . 3_666 C(2) C(3) 1.346(4) yes . . C(3) C(4) 1.452(5) yes . . C(4) C(5) 1.358(5) yes . . C(5) C(6) 1.379(6) yes . . C(6) C(7) 1.380(5) yes . . C(7) C(8) 1.495(5) yes . . C(8) C(9) 1.526(5) yes . . C(8) C(10) 1.532(6) yes . . C(8) C(11) 1.525(6) yes . . C(2) H(1) 0.945 no . . C(5) H(2) 0.948 no . . C(6) H(3) 0.952 no . . C(9) H(4) 0.960 no . . C(9) H(5) 0.946 no . . C(9) H(6) 0.948 no . . C(10) H(10) 0.954 no . . C(10) H(11) 0.946 no . . C(10) H(12) 0.945 no . . C(11) H(7) 0.953 no . . C(11) H(8) 0.947 no . . C(11) H(9) 0.947 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 C(1) S(1) C(2) 94.84(17) yes . . . C(1) S(2) C(3) 95.51(16) yes . . . C(4) S(3) C(7) 93.25(17) yes . . . S(1) C(1) S(2) 114.3(2) yes . . . S(1) C(1) C(1) 122.5(2) yes . . 3_666 S(2) C(1) C(1) 123.2(2) yes . . 3_666 S(1) C(2) C(3) 120.0(3) yes . . . S(2) C(3) C(2) 115.2(3) yes . . . S(2) C(3) C(4) 116.8(2) yes . . . C(2) C(3) C(4) 127.9(3) yes . . . S(3) C(4) C(3) 121.2(2) yes . . . S(3) C(4) C(5) 110.3(3) yes . . . C(3) C(4) C(5) 128.5(3) yes . . . C(4) C(5) C(6) 113.6(3) yes . . . C(5) C(6) C(7) 115.3(3) yes . . . S(3) C(7) C(6) 107.6(3) yes . . . S(3) C(7) C(8) 120.6(2) yes . . . C(6) C(7) C(8) 131.8(3) yes . . . C(7) C(8) C(9) 111.5(3) yes . . . C(7) C(8) C(10) 108.9(3) yes . . . C(7) C(8) C(11) 111.4(3) yes . . . C(9) C(8) C(10) 109.1(3) yes . . . C(9) C(8) C(11) 107.5(3) yes . . . C(10) C(8) C(11) 108.3(3) yes . . . S(1) C(2) H(1) 120.6 no . . . C(3) C(2) H(1) 119.4 no . . . C(4) C(5) H(2) 123.4 no . . . C(6) C(5) H(2) 123.1 no . . . C(5) C(6) H(3) 123.1 no . . . C(7) C(6) H(3) 121.6 no . . . C(8) C(9) H(4) 108.7 no . . . C(8) C(9) H(5) 110.6 no . . . C(8) C(9) H(6) 109.7 no . . . H(4) C(9) H(5) 109.0 no . . . H(4) C(9) H(6) 108.8 no . . . H(5) C(9) H(6) 110.0 no . . . C(8) C(10) H(10) 109.8 no . . . C(8) C(10) H(11) 109.6 no . . . C(8) C(10) H(12) 108.1 no . . . H(10) C(10) H(11) 109.5 no . . . H(10) C(10) H(12) 109.6 no . . . H(11) C(10) H(12) 110.2 no . . . C(8) C(11) H(7) 109.5 no . . . C(8) C(11) H(8) 109.9 no . . . C(8) C(11) H(9) 108.5 no . . . H(7) C(11) H(8) 109.4 no . . . H(7) C(11) H(9) 109.5 no . . . H(8) C(11) H(9) 110.1 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(2) C(3) -1.3(3) ? . . . . C(2) S(1) C(1) S(2) 3.9(2) ? . . . . C(2) S(1) C(1) C(1) -174.9(3) ? . . . 3_666 C(1) S(2) C(3) C(2) 3.8(3) ? . . . . C(1) S(2) C(3) C(4) -173.3(2) ? . . . . C(3) S(2) C(1) S(1) -4.6(2) ? . . . . C(3) S(2) C(1) C(1) 174.2(3) ? . . . 3_666 C(4) S(3) C(7) C(6) -1.1(2) ? . . . . C(4) S(3) C(7) C(8) 179.3(2) ? . . . . C(7) S(3) C(4) C(3) -177.0(2) ? . . . . C(7) S(3) C(4) C(5) 1.1(2) ? . . . . S(1) C(1) C(1) S(2) -1.3(4) ? . . 3_666 3_666 S(2) C(1) C(1) S(1) 1.3(4) ? . . 3_666 3_666 S(1) C(2) C(3) S(2) -1.7(4) ? . . . . S(1) C(2) C(3) C(4) 175.0(2) ? . . . . S(2) C(3) C(4) S(3) 171.94(18) ? . . . . S(2) C(3) C(4) C(5) -5.7(4) ? . . . . C(2) C(3) C(4) S(3) -4.7(5) ? . . . . C(2) C(3) C(4) C(5) 177.7(3) ? . . . . S(3) C(4) C(5) C(6) -0.7(4) ? . . . . C(3) C(4) C(5) C(6) 177.2(3) ? . . . . C(4) C(5) C(6) C(7) -0.2(4) ? . . . . C(5) C(6) C(7) S(3) 1.0(4) ? . . . . C(5) C(6) C(7) C(8) -179.6(3) ? . . . . S(3) C(7) C(8) C(9) -36.8(4) ? . . . . S(3) C(7) C(8) C(10) 83.6(3) ? . . . . S(3) C(7) C(8) C(11) -157.0(2) ? . . . . C(6) C(7) C(8) C(9) 143.8(4) ? . . . . C(6) C(7) C(8) C(10) -95.8(4) ? . . . . C(6) C(7) C(8) C(11) 23.6(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) C(4) 3.591(3) ? . 4_555 C(4) S(1) 3.591(3) ? . 4_554 S(1) H(2) 3.433 ? . 4_565 S(2) H(2) 3.550 ? . 4_565 S(3) H(3) 3.476 ? . 1_545 S(3) H(7) 3.194 ? . 4_565 S(3) H(10) 3.324 ? . 4_555 S(3) H(12) 3.425 ? . 4_555 C(1) H(2) 3.133 ? . 2_645 C(1) H(2) 2.952 ? . 4_565 C(2) H(2) 3.349 ? . 1_545 C(2) H(3) 3.078 ? . 4_565 C(2) H(12) 3.336 ? . 4_555 C(3) H(3) 3.058 ? . 4_565 C(4) H(3) 3.489 ? . 4_565 C(4) H(12) 3.582 ? . 4_565 C(5) H(1) 3.253 ? . 1_565 C(5) H(12) 3.282 ? . 4_565 C(6) H(12) 3.373 ? . 4_565 C(9) H(4) 3.255 ? . 2_745 C(9) H(7) 3.528 ? . 4_565 C(9) H(8) 3.455 ? . 2_745 C(9) H(9) 3.589 ? . 1_545 C(10) H(1) 3.246 ? . 4_554 C(11) H(10) 3.217 ? . 1_565 H(1) C(5) 3.253 ? . 1_545 H(1) C(10) 3.246 ? . 4_555 H(1) H(2) 2.754 ? . 1_545 H(1) H(3) 3.355 ? . 4_565 H(1) H(10) 3.232 ? . 4_555 H(1) H(12) 2.464 ? . 4_555 H(2) S(1) 3.433 ? . 4_564 H(2) S(2) 3.550 ? . 4_564 H(2) C(1) 3.133 ? . 2_655 H(2) C(1) 2.952 ? . 4_564 H(2) C(2) 3.349 ? . 1_565 H(2) H(1) 2.754 ? . 1_565 H(2) H(12) 3.496 ? . 4_565 H(3) S(3) 3.476 ? . 1_565 H(3) C(2) 3.078 ? . 4_564 H(3) C(3) 3.058 ? . 4_564 H(3) C(4) 3.489 ? . 4_564 H(3) H(1) 3.355 ? . 4_564 H(3) H(10) 3.512 ? . 1_565 H(4) C(9) 3.255 ? . 2_755 H(4) H(4) 3.455 ? . 2_745 H(4) H(4) 3.455 ? . 2_755 H(4) H(5) 2.768 ? . 2_755 H(4) H(6) 3.050 ? . 2_755 H(4) H(7) 3.183 ? . 4_565 H(4) H(8) 3.106 ? . 2_745 H(4) H(9) 3.289 ? . 2_745 H(4) H(11) 3.527 ? . 3_765 H(4) H(11) 3.326 ? . 4_565 H(5) H(4) 2.768 ? . 2_745 H(5) H(5) 3.433 ? . 3_765 H(5) H(8) 3.494 ? . 2_745 H(5) H(8) 3.223 ? . 3_765 H(5) H(9) 3.293 ? . 1_545 H(5) H(11) 2.899 ? . 3_765 H(6) H(4) 3.050 ? . 2_745 H(6) H(7) 3.060 ? . 4_565 H(6) H(8) 3.195 ? . 2_745 H(6) H(9) 3.111 ? . 1_545 H(6) H(10) 3.325 ? . 4_555 H(6) H(11) 3.379 ? . 4_555 H(7) S(3) 3.194 ? . 4_564 H(7) C(9) 3.528 ? . 4_564 H(7) H(4) 3.183 ? . 4_564 H(7) H(6) 3.060 ? . 4_564 H(7) H(10) 2.831 ? . 1_565 H(8) C(9) 3.455 ? . 2_755 H(8) H(4) 3.106 ? . 2_755 H(8) H(5) 3.494 ? . 2_755 H(8) H(5) 3.223 ? . 3_765 H(8) H(6) 3.195 ? . 2_755 H(8) H(8) 3.151 ? . 3_775 H(8) H(10) 3.560 ? . 1_565 H(9) C(9) 3.589 ? . 1_565 H(9) H(4) 3.289 ? . 2_755 H(9) H(5) 3.293 ? . 1_565 H(9) H(6) 3.111 ? . 1_565 H(9) H(10) 2.821 ? . 1_565 H(9) H(11) 3.158 ? . 4_565 H(10) S(3) 3.324 ? . 4_554 H(10) C(11) 3.217 ? . 1_545 H(10) H(1) 3.232 ? . 4_554 H(10) H(3) 3.512 ? . 1_545 H(10) H(6) 3.325 ? . 4_554 H(10) H(7) 2.831 ? . 1_545 H(10) H(8) 3.560 ? . 1_545 H(10) H(9) 2.821 ? . 1_545 H(11) H(4) 3.527 ? . 3_765 H(11) H(4) 3.326 ? . 4_564 H(11) H(5) 2.899 ? . 3_765 H(11) H(6) 3.379 ? . 4_554 H(11) H(9) 3.158 ? . 4_564 H(12) S(3) 3.425 ? . 4_554 H(12) C(2) 3.336 ? . 4_554 H(12) C(4) 3.582 ? . 4_564 H(12) C(5) 3.282 ? . 4_564 H(12) C(6) 3.373 ? . 4_564 H(12) H(1) 2.464 ? . 4_554 H(12) H(2) 3.496 ? . 4_564 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================