# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Yali Qiao' _publ_contact_author_name 'Yali Qiao' _publ_contact_author_email qiaoyl@iccas.ac.cn data_a _database_code_depnum_ccdc_archive 'CCDC 859586' #TrackingRef '- Compound 3b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H23 N5 S2' _chemical_formula_sum 'C26 H23 N5 S2' _chemical_formula_weight 469.61 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 10.463(2) _cell_length_b 11.737(2) _cell_length_c 12.856(3) _cell_angle_alpha 91.16(3) _cell_angle_beta 105.66(3) _cell_angle_gamma 114.76(3) _cell_volume 1364.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4901 _cell_measurement_theta_min 2.2298 _cell_measurement_theta_max 27.4816 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.143 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 492 _exptl_absorpt_coefficient_mu 0.216 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7016 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'MM007HF + CCD (Saturn724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15139 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0473 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 27.46 _reflns_number_total 6219 _reflns_number_gt 5586 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006. ; _computing_publication_material 'SHELX-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.1024P)^2^+1.2452P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6219 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0676 _refine_ls_wR_factor_ref 0.1971 _refine_ls_wR_factor_gt 0.1911 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.001 _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 1.20050(7) 0.67318(5) 0.14070(5) 0.03195(18) Uani 1 1 d . . . S2 S 0.62569(7) 0.52815(6) 0.28068(5) 0.03401(18) Uani 1 1 d . . . N1 N 1.6582(3) 0.7228(3) 0.0315(2) 0.0538(7) Uani 1 1 d . . . N2 N 1.4810(4) 0.9815(3) 0.1288(4) 0.0911(13) Uani 1 1 d . . . N3 N 0.8812(2) 0.49212(18) 0.19099(15) 0.0262(4) Uani 1 1 d . . . N4 N 0.1670(3) 0.3519(3) 0.4155(3) 0.0644(8) Uani 1 1 d . . . N5 N 0.5116(4) 0.7327(3) 0.4112(4) 0.0800(11) Uani 1 1 d . . . C1 C 1.4736(3) 0.8836(3) 0.1101(3) 0.0523(8) Uani 1 1 d . . . C2 C 1.4581(3) 0.7588(3) 0.0880(2) 0.0368(5) Uani 1 1 d . . . C3 C 1.5694(3) 0.7409(3) 0.0564(2) 0.0415(6) Uani 1 1 d . . . C4 C 1.3357(3) 0.6545(2) 0.09820(19) 0.0314(5) Uani 1 1 d . . . C5 C 1.3007(3) 0.5241(2) 0.07678(19) 0.0335(5) Uani 1 1 d . . . H5A H 1.3604 0.4944 0.0516 0.040 Uiso 1 1 calc R . . C6 C 1.1729(3) 0.4460(2) 0.09598(19) 0.0317(5) Uani 1 1 d . . . H6A H 1.1360 0.3563 0.0859 0.038 Uiso 1 1 calc R . . C7 C 1.0984(3) 0.5086(2) 0.13233(18) 0.0284(5) Uani 1 1 d . . . C8 C 0.9666(2) 0.4445(2) 0.15666(17) 0.0266(4) Uani 1 1 d . . . C9 C 0.8907(3) 0.3089(2) 0.1459(2) 0.0314(5) Uani 1 1 d . . . H9A H 0.9239 0.2510 0.1241 0.038 Uiso 1 1 calc R . . C10 C 0.7638(3) 0.2767(2) 0.17199(19) 0.0312(5) Uani 1 1 d . . . H10A H 0.6929 0.1928 0.1710 0.037 Uiso 1 1 calc R . . C11 C 0.7551(2) 0.3914(2) 0.20130(17) 0.0273(5) Uani 1 1 d . . . C12 C 0.6412(3) 0.3943(2) 0.23465(18) 0.0292(5) Uani 1 1 d . . . C13 C 0.5201(3) 0.2826(3) 0.2448(2) 0.0378(6) Uani 1 1 d . . . H13A H 0.5059 0.1994 0.2226 0.045 Uiso 1 1 calc R . . C14 C 0.4268(3) 0.3055(3) 0.2888(2) 0.0399(6) Uani 1 1 d . . . H14A H 0.3418 0.2400 0.3000 0.048 Uiso 1 1 calc R . . C15 C 0.4689(3) 0.4361(3) 0.3162(2) 0.0351(5) Uani 1 1 d . . . C16 C 0.4011(3) 0.4908(3) 0.3654(2) 0.0385(6) Uani 1 1 d . . . C17 C 0.2705(3) 0.4129(3) 0.3931(2) 0.0449(7) Uani 1 1 d . . . C18 C 0.4600(3) 0.6243(3) 0.3908(3) 0.0496(7) Uani 1 1 d . . . C19 C 0.9203(3) 0.6268(2) 0.21892(18) 0.0282(5) Uani 1 1 d . . . H19A H 0.8291 0.6388 0.1953 0.034 Uiso 1 1 calc R . . H19B H 0.9864 0.6769 0.1774 0.034 Uiso 1 1 calc R . . C20 C 0.9974(4) 0.6794(3) 0.3418(2) 0.0460(7) Uani 1 1 d . . . H20A H 0.9207 0.6377 0.3790 0.055 Uiso 1 1 calc R . . C21 C 1.1219(4) 0.6467(3) 0.3938(3) 0.0513(7) Uani 1 1 d . . . H21A H 1.2066 0.6966 0.3673 0.062 Uiso 1 1 calc R . . H21B H 1.0900 0.5558 0.3695 0.062 Uiso 1 1 calc R . . C22 C 1.1733(4) 0.6715(3) 0.5168(2) 0.0479(7) Uani 1 1 d . . . H22A H 1.2548 0.6484 0.5446 0.072 Uiso 1 1 calc R . . H22B H 1.0912 0.6203 0.5441 0.072 Uiso 1 1 calc R . . H22C H 1.2073 0.7617 0.5419 0.072 Uiso 1 1 calc R . . C23 C 1.0375(4) 0.8201(3) 0.3588(3) 0.0488(7) Uani 1 1 d . . . H23A H 1.0911 0.8529 0.4373 0.059 Uiso 1 1 calc R . . H23B H 1.1081 0.8626 0.3181 0.059 Uiso 1 1 calc R . . C24 C 0.9196(4) 0.8612(3) 0.3275(3) 0.0618(9) Uani 1 1 d . . . H24A H 0.8506 0.8235 0.3705 0.074 Uiso 1 1 calc R . . H24B H 0.8634 0.8280 0.2493 0.074 Uiso 1 1 calc R . . C25 C 0.9763(5) 1.0061(3) 0.3453(3) 0.0652(10) Uani 1 1 d . . . H25A H 1.0352 1.0405 0.4228 0.078 Uiso 1 1 calc R . . H25B H 1.0415 1.0444 0.2996 0.078 Uiso 1 1 calc R . . C26 C 0.8520(6) 1.0402(4) 0.3163(4) 0.0838(13) Uani 1 1 d . . . H26A H 0.8905 1.1328 0.3267 0.126 Uiso 1 1 calc R . . H26B H 0.7896 1.0048 0.3633 0.126 Uiso 1 1 calc R . . H26C H 0.7933 1.0055 0.2397 0.126 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0326(3) 0.0258(3) 0.0383(3) 0.0014(2) 0.0165(2) 0.0103(2) S2 0.0315(3) 0.0330(3) 0.0429(4) 0.0060(2) 0.0150(3) 0.0169(3) N1 0.0438(14) 0.0718(19) 0.0523(15) 0.0079(13) 0.0208(12) 0.0278(13) N2 0.061(2) 0.0342(16) 0.164(4) 0.004(2) 0.038(2) 0.0061(14) N3 0.0287(9) 0.0230(9) 0.0288(9) 0.0031(7) 0.0100(7) 0.0123(8) N4 0.0544(17) 0.0679(19) 0.084(2) 0.0116(16) 0.0416(16) 0.0269(15) N5 0.070(2) 0.0533(19) 0.132(3) 0.0027(19) 0.043(2) 0.0343(17) C1 0.0352(14) 0.0384(16) 0.076(2) 0.0060(14) 0.0238(14) 0.0052(12) C2 0.0303(12) 0.0392(14) 0.0383(13) 0.0043(10) 0.0137(10) 0.0111(10) C3 0.0322(13) 0.0504(16) 0.0369(13) 0.0048(11) 0.0113(10) 0.0133(12) C4 0.0278(11) 0.0367(13) 0.0282(11) 0.0013(9) 0.0088(9) 0.0128(10) C5 0.0365(12) 0.0388(13) 0.0302(11) 0.0019(10) 0.0123(9) 0.0202(11) C6 0.0341(12) 0.0303(12) 0.0321(11) 0.0007(9) 0.0096(9) 0.0161(10) C7 0.0291(11) 0.0264(11) 0.0281(10) 0.0012(8) 0.0081(9) 0.0112(9) C8 0.0295(11) 0.0265(11) 0.0247(10) 0.0005(8) 0.0079(8) 0.0137(9) C9 0.0361(12) 0.0262(11) 0.0353(12) 0.0016(9) 0.0132(10) 0.0156(10) C10 0.0343(12) 0.0248(11) 0.0340(11) 0.0045(9) 0.0129(9) 0.0111(9) C11 0.0290(11) 0.0259(11) 0.0237(10) 0.0020(8) 0.0054(8) 0.0107(9) C12 0.0310(11) 0.0295(11) 0.0266(10) 0.0036(8) 0.0082(9) 0.0135(9) C13 0.0365(13) 0.0322(12) 0.0428(13) 0.0023(10) 0.0170(11) 0.0107(11) C14 0.0363(13) 0.0407(14) 0.0430(14) 0.0053(11) 0.0196(11) 0.0127(11) C15 0.0324(12) 0.0434(14) 0.0306(11) 0.0062(10) 0.0093(9) 0.0181(11) C16 0.0341(13) 0.0471(15) 0.0413(13) 0.0066(11) 0.0139(11) 0.0229(12) C17 0.0424(15) 0.0558(18) 0.0464(15) 0.0049(13) 0.0191(12) 0.0276(14) C18 0.0444(16) 0.0558(19) 0.0620(19) 0.0069(15) 0.0223(14) 0.0309(15) C19 0.0306(11) 0.0224(10) 0.0319(11) 0.0021(8) 0.0087(9) 0.0126(9) C20 0.0546(17) 0.0348(14) 0.0427(14) -0.0062(11) -0.0054(12) 0.0272(13) C21 0.0531(17) 0.0573(19) 0.0468(16) 0.0038(14) 0.0111(13) 0.0302(15) C22 0.0510(16) 0.0602(19) 0.0335(13) 0.0030(12) 0.0071(12) 0.0292(15) C23 0.0594(18) 0.0325(14) 0.0470(15) -0.0045(11) 0.0016(13) 0.0227(13) C24 0.073(2) 0.0450(18) 0.062(2) -0.0048(15) -0.0014(17) 0.0356(17) C25 0.098(3) 0.0401(17) 0.0554(19) -0.0031(14) 0.0035(18) 0.0412(19) C26 0.104(3) 0.064(3) 0.084(3) 0.004(2) 0.012(3) 0.047(3) _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 C4 1.738(3) . ? S1 C7 1.756(2) . ? S2 C15 1.734(3) . ? S2 C12 1.752(2) . ? N1 C3 1.155(4) . ? N2 C1 1.136(5) . ? N3 C8 1.387(3) . ? N3 C11 1.396(3) . ? N3 C19 1.467(3) . ? N4 C17 1.138(4) . ? N5 C18 1.146(5) . ? C1 C2 1.418(4) . ? C2 C4 1.393(4) . ? C2 C3 1.421(4) . ? C4 C5 1.418(4) . ? C5 C6 1.361(4) . ? C5 H5A 0.9500 . ? C6 C7 1.424(3) . ? C6 H6A 0.9500 . ? C7 C8 1.393(3) . ? C8 C9 1.434(3) . ? C9 C10 1.358(3) . ? C9 H9A 0.9500 . ? C10 C11 1.436(3) . ? C10 H10A 0.9500 . ? C11 C12 1.384(3) . ? C12 C13 1.430(3) . ? C13 C14 1.363(4) . ? C13 H13A 0.9500 . ? C14 C15 1.413(4) . ? C14 H14A 0.9500 . ? C15 C16 1.387(4) . ? C16 C18 1.415(4) . ? C16 C17 1.435(4) . ? C19 C20 1.544(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.500(4) . ? C20 C23 1.518(4) . ? C20 H20A 1.0000 . ? C21 C22 1.506(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.467(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.537(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.473(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 C4 S1 C7 92.27(12) . . ? C15 S2 C12 92.38(12) . . ? C8 N3 C11 109.32(19) . . ? C8 N3 C19 125.86(19) . . ? C11 N3 C19 124.71(19) . . ? N2 C1 C2 177.3(4) . . ? C4 C2 C1 120.4(2) . . ? C4 C2 C3 120.1(3) . . ? C1 C2 C3 119.5(2) . . ? N1 C3 C2 178.0(3) . . ? C2 C4 C5 127.9(2) . . ? C2 C4 S1 121.4(2) . . ? C5 C4 S1 110.77(18) . . ? C6 C5 C4 113.0(2) . . ? C6 C5 H5A 123.5 . . ? C4 C5 H5A 123.5 . . ? C5 C6 C7 115.1(2) . . ? C5 C6 H6A 122.4 . . ? C7 C6 H6A 122.4 . . ? C8 C7 C6 123.3(2) . . ? C8 C7 S1 127.85(18) . . ? C6 C7 S1 108.83(18) . . ? N3 C8 C7 129.7(2) . . ? N3 C8 C9 106.8(2) . . ? C7 C8 C9 123.5(2) . . ? C10 C9 C8 108.8(2) . . ? C10 C9 H9A 125.6 . . ? C8 C9 H9A 125.6 . . ? C9 C10 C11 108.2(2) . . ? C9 C10 H10A 125.9 . . ? C11 C10 H10A 125.9 . . ? C12 C11 N3 129.3(2) . . ? C12 C11 C10 123.9(2) . . ? N3 C11 C10 106.8(2) . . ? C11 C12 C13 123.2(2) . . ? C11 C12 S2 127.66(19) . . ? C13 C12 S2 108.94(18) . . ? C14 C13 C12 114.5(2) . . ? C14 C13 H13A 122.8 . . ? C12 C13 H13A 122.8 . . ? C13 C14 C15 113.4(2) . . ? C13 C14 H14A 123.3 . . ? C15 C14 H14A 123.3 . . ? C16 C15 C14 127.8(3) . . ? C16 C15 S2 121.5(2) . . ? C14 C15 S2 110.8(2) . . ? C15 C16 C18 120.9(3) . . ? C15 C16 C17 120.5(3) . . ? C18 C16 C17 118.6(3) . . ? N4 C17 C16 179.4(4) . . ? N5 C18 C16 178.0(3) . . ? N3 C19 C20 114.13(19) . . ? N3 C19 H19A 108.7 . . ? C20 C19 H19A 108.7 . . ? N3 C19 H19B 108.7 . . ? C20 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C21 C20 C23 114.6(3) . . ? C21 C20 C19 114.6(2) . . ? C23 C20 C19 108.8(2) . . ? C21 C20 H20A 106.0 . . ? C23 C20 H20A 106.0 . . ? C19 C20 H20A 106.0 . . ? C20 C21 C22 114.3(3) . . ? C20 C21 H21A 108.7 . . ? C22 C21 H21A 108.7 . . ? C20 C21 H21B 108.7 . . ? C22 C21 H21B 108.7 . . ? H21A C21 H21B 107.6 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C20 119.3(3) . . ? C24 C23 H23A 107.5 . . ? C20 C23 H23A 107.5 . . ? C24 C23 H23B 107.5 . . ? C20 C23 H23B 107.5 . . ? H23A C23 H23B 107.0 . . ? C23 C24 C25 113.7(3) . . ? C23 C24 H24A 108.8 . . ? C25 C24 H24A 108.8 . . ? C23 C24 H24B 108.8 . . ? C25 C24 H24B 108.8 . . ? H24A C24 H24B 107.7 . . ? C26 C25 C24 110.7(4) . . ? C26 C25 H25A 109.5 . . ? C24 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 108.1 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 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 N2 C1 C2 C4 1(10) . . . . ? N2 C1 C2 C3 -178(100) . . . . ? C4 C2 C3 N1 -16(9) . . . . ? C1 C2 C3 N1 163(9) . . . . ? C1 C2 C4 C5 178.2(3) . . . . ? C3 C2 C4 C5 -2.6(4) . . . . ? C1 C2 C4 S1 -1.3(4) . . . . ? C3 C2 C4 S1 177.96(19) . . . . ? C7 S1 C4 C2 -179.6(2) . . . . ? C7 S1 C4 C5 0.85(18) . . . . ? C2 C4 C5 C6 179.5(2) . . . . ? S1 C4 C5 C6 -1.0(3) . . . . ? C4 C5 C6 C7 0.6(3) . . . . ? C5 C6 C7 C8 -179.6(2) . . . . ? C5 C6 C7 S1 0.0(3) . . . . ? C4 S1 C7 C8 179.1(2) . . . . ? C4 S1 C7 C6 -0.50(18) . . . . ? C11 N3 C8 C7 177.8(2) . . . . ? C19 N3 C8 C7 -5.7(4) . . . . ? C11 N3 C8 C9 -0.4(2) . . . . ? C19 N3 C8 C9 176.15(19) . . . . ? C6 C7 C8 N3 -179.0(2) . . . . ? S1 C7 C8 N3 1.4(4) . . . . ? C6 C7 C8 C9 -1.1(4) . . . . ? S1 C7 C8 C9 179.30(18) . . . . ? N3 C8 C9 C10 0.5(3) . . . . ? C7 C8 C9 C10 -177.8(2) . . . . ? C8 C9 C10 C11 -0.5(3) . . . . ? C8 N3 C11 C12 178.9(2) . . . . ? C19 N3 C11 C12 2.4(4) . . . . ? C8 N3 C11 C10 0.1(2) . . . . ? C19 N3 C11 C10 -176.49(19) . . . . ? C9 C10 C11 C12 -178.7(2) . . . . ? C9 C10 C11 N3 0.3(3) . . . . ? N3 C11 C12 C13 -177.9(2) . . . . ? C10 C11 C12 C13 0.8(4) . . . . ? N3 C11 C12 S2 -3.3(4) . . . . ? C10 C11 C12 S2 175.41(18) . . . . ? C15 S2 C12 C11 -173.0(2) . . . . ? C15 S2 C12 C13 2.24(19) . . . . ? C11 C12 C13 C14 173.9(2) . . . . ? S2 C12 C13 C14 -1.6(3) . . . . ? C12 C13 C14 C15 -0.2(4) . . . . ? C13 C14 C15 C16 -177.7(3) . . . . ? C13 C14 C15 S2 1.9(3) . . . . ? C12 S2 C15 C16 177.2(2) . . . . ? C12 S2 C15 C14 -2.4(2) . . . . ? C14 C15 C16 C18 178.0(3) . . . . ? S2 C15 C16 C18 -1.5(4) . . . . ? C14 C15 C16 C17 -1.2(4) . . . . ? S2 C15 C16 C17 179.3(2) . . . . ? C15 C16 C17 N4 172(100) . . . . ? C18 C16 C17 N4 -7(43) . . . . ? C15 C16 C18 N5 -22(12) . . . . ? C17 C16 C18 N5 157(12) . . . . ? C8 N3 C19 C20 -94.1(3) . . . . ? C11 N3 C19 C20 81.9(3) . . . . ? N3 C19 C20 C21 47.9(4) . . . . ? N3 C19 C20 C23 177.6(2) . . . . ? C23 C20 C21 C22 66.6(4) . . . . ? C19 C20 C21 C22 -166.6(3) . . . . ? C21 C20 C23 C24 -170.1(3) . . . . ? C19 C20 C23 C24 60.2(4) . . . . ? C20 C23 C24 C25 -177.9(3) . . . . ? C23 C24 C25 C26 -177.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.523 _refine_diff_density_min -0.480 _refine_diff_density_rms 0.075 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.013 0.000 -0.013 284 44 ' ' _platon_squeeze_details ; ;