Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 'Fri Dec 6 18:29:16 2002' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_contact_author_name 'Prof Fumio Hamada' _publ_contact_author_address ; Department of Material-Process Engineering and Applied Chemistry for Environment Akita University 1-1 Tegata Gakuen-machi Akita 010-8502 JAPAN ; _publ_contact_author_email HAMADA@IPC.AKITA-U.AC.JP _publ_section_title ; Potassium-Thiacalix[8]arene Assembly: Structure and Guest Sorption Profiles ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; loop_ _publ_author_name 'Fumio Hamada' 'Ken Endo' 'Yoshihiko Kondo' #------------------------------------------------------------------------------ data_endo26 _database_code_depnum_ccdc_archive 'CCDC 240391' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C88 H116 K4 O16 S8 ' _chemical_formula_moiety ? _chemical_formula_weight 1842.75 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.6201(9) _cell_length_b 12.778(2) _cell_length_c 16.848(2) _cell_angle_alpha 85.962(3) _cell_angle_beta 87.149(2) _cell_angle_gamma 89.264(7) _cell_volume 2492.2(5) _cell_formula_units_Z 1 _cell_measurement_reflns_used 12869 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 163.2 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.404 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.738 _exptl_absorpt_correction_T_max 0.922 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 22100 _diffrn_reflns_av_R_equivalents 0.069 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9742 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9742 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 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 11120 _reflns_number_gt 6853 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0972 _refine_ls_wR_factor_ref 0.1784 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 11110 _refine_ls_number_parameters 524 _refine_ls_goodness_of_fit_ref 1.559 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 2.2223 _refine_diff_density_max 0.98 _refine_diff_density_min -0.88 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; K K 0.200 0.250 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K(3) K 0.65583(8) 0.03099(9) -0.08716(6) 0.0396(3) Uani 1.00 d . . . K(4) K 0.79189(9) 0.07486(9) 0.10995(7) 0.0469(3) Uani 1.00 d . . . S(1) S 0.94443(10) -0.1740(1) -0.35737(7) 0.0393(4) Uani 1.00 d . . . S(3) S 0.51202(9) -0.22405(9) 0.19389(7) 0.0322(3) Uani 1.00 d . . . S(4) S 0.61192(9) 0.17919(9) 0.25342(7) 0.0336(3) Uani 1.00 d . . . S(5) S 0.85785(10) -0.15549(9) -0.04068(7) 0.0321(3) Uani 1.00 d . . . O(1) O 1.1429(2) -0.1157(2) -0.2543(2) 0.0380(9) Uani 1.00 d . . . O(2) O 0.9616(3) -0.0727(3) 0.1353(2) 0.045(1) Uani 1.00 d . . . O(3) O 0.5860(3) 0.1493(3) 0.0422(2) 0.045(1) Uani 1.00 d . . . O(4) O 0.9451(2) -0.0886(2) -0.1957(2) 0.0372(9) Uani 1.00 d . . . O(5) O 0.5433(2) 0.0068(2) 0.1573(2) 0.0330(9) Uani 1.00 d . . . O(7) O 0.8493(2) 0.1383(3) -0.0414(2) 0.043(1) Uani 1.00 d . . . O(8) O 0.6526(2) -0.0985(2) 0.0599(2) 0.0316(9) Uani 1.00 d . . . O(9) O 0.7780(3) 0.0624(3) -0.2258(2) 0.059(1) Uani 1.00 d . . . C(2) C 0.8334(3) -0.2250(3) -0.1262(3) 0.028(1) Uani 1.00 d . . . C(3) C 0.6900(3) -0.3587(3) 0.1630(3) 0.030(1) Uani 1.00 d . . . C(4) C 0.8883(3) -0.1772(3) -0.1964(3) 0.030(1) Uani 1.00 d . . . C(5) C 0.7899(3) -0.2355(3) 0.0385(2) 0.028(1) Uani 1.00 d . . . C(6) C 0.7886(4) -0.3978(3) 0.1240(3) 0.030(1) Uani 1.00 d . . . C(7) C 0.8366(3) -0.3342(3) 0.0609(3) 0.030(1) Uani 1.00 d . . . C(8) C 0.7716(3) -0.3154(3) -0.1281(3) 0.030(1) Uani 1.00 d . . . C(9) C 0.5616(3) -0.1323(4) 0.2586(3) 0.030(1) Uani 1.00 d . . . C(10) C 0.6425(3) -0.2618(3) 0.1420(2) 0.027(1) Uani 1.00 d . . . C(11) C 1.0873(4) -0.2243(4) -0.3569(3) 0.033(1) Uani 1.00 d . . . C(12) C 0.5679(3) -0.0250(3) 0.2316(3) 0.029(1) Uani 1.00 d . . . C(13) C 0.8800(3) -0.2311(4) -0.2667(3) 0.033(1) Uani 1.00 d . . . C(14) C 0.6051(3) 0.0431(3) 0.2863(3) 0.030(1) Uani 1.00 d . . . C(15) C 1.3123(4) -0.2965(4) -0.3712(3) 0.035(1) Uani 1.00 d . . . C(16) C 0.8158(4) -0.3217(4) -0.2660(3) 0.034(1) Uani 1.00 d . . . C(17) C 0.5945(4) -0.1668(4) 0.3339(3) 0.037(1) Uani 1.00 d . . . C(18) C 1.1206(4) -0.2978(4) -0.4110(3) 0.038(1) Uani 1.00 d . . . C(19) C 1.2326(4) -0.3371(4) -0.4191(3) 0.038(1) Uani 1.00 d . . . C(20) C 1.1695(4) -0.1869(3) -0.3087(3) 0.032(1) Uani 1.00 d . . . C(22) C 0.8390(4) -0.5039(4) 0.1521(3) 0.037(1) Uani 1.00 d . . . C(23) C 0.7597(3) -0.3657(3) -0.1979(3) 0.030(1) Uani 1.00 d . . . C(24) C 0.6885(4) -0.4654(4) -0.2016(3) 0.037(1) Uani 1.00 d . . . C(25) C 0.6326(4) -0.0990(4) 0.3872(3) 0.043(2) Uani 1.00 d . . . C(26) C 0.6346(4) 0.0076(4) 0.3621(3) 0.036(1) Uani 1.00 d . . . C(27) C 0.7661(4) -0.5536(4) -0.2323(3) 0.051(2) Uani 1.00 d . . . C(28) C 0.6348(5) -0.5041(4) -0.1203(3) 0.054(2) Uani 1.00 d . . . C(29) C 0.5302(4) 0.2477(4) 0.0416(3) 0.050(2) Uani 1.00 d . . . C(30) C 0.8720(5) -0.5000(5) 0.2381(3) 0.060(2) Uani 1.00 d . . . C(31) C 1.2685(4) -0.4163(4) -0.4801(3) 0.050(2) Uani 1.00 d . . . C(32) C 0.5913(4) -0.4435(4) -0.2584(3) 0.052(2) Uani 1.00 d . . . C(33) C 0.7493(4) -0.5882(4) 0.1462(4) 0.057(2) Uani 1.00 d . . . C(34) C 0.9324(5) -0.1402(5) 0.2051(4) 0.065(2) Uani 1.00 d . . . C(35) C 0.9449(5) -0.5346(4) 0.1016(3) 0.056(2) Uani 1.00 d . . . C(36) C 1.3574(6) -0.4917(6) -0.4466(4) 0.083(2) Uani 1.00 d . . . C(37) C 0.7026(9) -0.0514(6) 0.5192(4) 0.119(3) Uani 1.00 d . . . C(38) C 0.6763(6) -0.1373(4) 0.4682(3) 0.061(2) Uani 1.00 d . . . C(39) C 1.3173(8) -0.3564(6) -0.5538(4) 0.107(3) Uani 1.00 d . . . C(40) C 0.8327(5) 0.2433(5) -0.0683(5) 0.083(2) Uani 1.00 d . . . C(41) C 1.1663(6) -0.4797(6) -0.5014(5) 0.097(3) Uani 1.00 d . . . C(42) C 0.7832(8) -0.2043(7) 0.4527(5) 0.124(4) Uani 1.00 d . . . C(43) C 0.5865(8) -0.2066(7) 0.5150(4) 0.109(3) Uani 1.00 d . . . C(44) C 0.7539(7) 0.0932(9) -0.3030(5) 0.128(4) Uani 1.00 d . . . C(48) C 1.2834(4) -0.2237(3) -0.3157(3) 0.030(1) Uani 1.00 d . . . C(49) C 0.6931(3) -0.1965(3) 0.0803(3) 0.029(1) Uani 1.00 d . . . H(1) H 0.7354 -0.3455 -0.0797 0.0360 Uiso 1.00 calc . . . H(2) H 1.3907 -0.3195 -0.3765 0.0422 Uiso 1.00 calc . . . H(3) H 0.8105 -0.3546 -0.3145 0.0417 Uiso 1.00 calc . . . H(4) H 1.0640 -0.3229 -0.4439 0.0459 Uiso 1.00 calc . . . H(5) H 0.6540 -0.4009 0.2061 0.0361 Uiso 1.00 calc . . . H(6) H 0.9027 -0.3585 0.0315 0.0359 Uiso 1.00 calc . . . H(7) H 0.5900 -0.2394 0.3495 0.0448 Uiso 1.00 calc . . . H(8) H 0.6572 0.0566 0.3980 0.0438 Uiso 1.00 calc . . . H(9) H 1.0580 -0.0983 -0.2534 0.0508 Uiso 1.00 calc . . . H(10) H 0.7818 -0.6552 0.1595 0.0699 Uiso 1.00 calc . . . H(11) H 0.6854 -0.5760 0.1822 0.0699 Uiso 1.00 calc . . . H(12) H 0.9259 -0.4455 0.2419 0.0730 Uiso 1.00 calc . . . H(13) H 0.8054 -0.4875 0.2712 0.0730 Uiso 1.00 calc . . . H(14) H 0.9275 -0.5310 0.0473 0.0675 Uiso 1.00 calc . . . H(15) H 1.0061 -0.4881 0.1091 0.0675 Uiso 1.00 calc . . . H(16) H 0.4523 0.2523 0.0361 0.0508 Uiso 1.00 calc . . . H(17) H 0.5545 0.3071 0.0806 0.0508 Uiso 1.00 calc . . . H(18) H 0.5527 0.2613 -0.0166 0.0508 Uiso 1.00 calc . . . H(19) H 0.9207 0.1034 -0.0568 0.0508 Uiso 1.00 calc . . . H(20) H 1.3387 -0.5080 -0.3918 0.0995 Uiso 1.00 calc . . . H(21) H 1.4309 -0.4592 -0.4527 0.0995 Uiso 1.00 calc . . . H(22) H 1.1306 -0.5116 -0.4538 0.1174 Uiso 1.00 calc . . . H(24) H 0.7989 -0.5315 -0.2832 0.0604 Uiso 1.00 calc . . . H(25) H 0.6217 -0.4156 -0.3081 0.0619 Uiso 1.00 calc . . . H(26) H 0.5518 -0.5071 -0.2648 0.0619 Uiso 1.00 calc . . . H(27) H 0.5380 -0.3946 -0.2363 0.0619 Uiso 1.00 calc . . . H(28) H 0.5973 -0.5687 -0.1250 0.0642 Uiso 1.00 calc . . . H(29) H 0.6934 -0.5135 -0.0833 0.0642 Uiso 1.00 calc . . . H(30) H 0.7638 0.2693 -0.0430 0.1011 Uiso 1.00 calc . . . H(31) H 1.3586 -0.5534 -0.4745 0.0995 Uiso 1.00 calc . . . H(32) H 1.3902 -0.3297 -0.5437 0.1314 Uiso 1.00 calc . . . H(33) H 1.3253 -0.4024 -0.5960 0.1314 Uiso 1.00 calc . . . H(34) H 1.2664 -0.3006 -0.5685 0.1314 Uiso 1.00 calc . . . H(35) H 1.1134 -0.4352 -0.5281 0.1174 Uiso 1.00 calc . . . H(36) H 1.1928 -0.5331 -0.5348 0.1174 Uiso 1.00 calc . . . H(37) H 0.8961 0.2836 -0.0545 0.1011 Uiso 1.00 calc . . . H(38) H 0.8262 0.2486 -0.1240 0.1011 Uiso 1.00 calc . . . H(39) H 0.9063 -0.5654 0.2558 0.0730 Uiso 1.00 calc . . . H(40) H 0.7237 -0.5856 0.0934 0.0699 Uiso 1.00 calc . . . H(41) H 0.9681 -0.6044 0.1180 0.0675 Uiso 1.00 calc . . . H(42) H 0.7216 -0.6145 -0.2358 0.0604 Uiso 1.00 calc . . . H(43) H 0.8257 -0.5684 -0.1963 0.0604 Uiso 1.00 calc . . . H(44) H 0.5803 -0.4535 -0.1030 0.0642 Uiso 1.00 calc . . . H(45) H 0.8343 -0.0086 -0.2210 0.0508 Uiso 1.00 calc . . . H(46) H 0.8026 0.0610 -0.3409 0.1478 Uiso 1.00 calc . . . H(47) H 0.7685 0.1703 -0.3122 0.1478 Uiso 1.00 calc . . . H(48) H 0.6760 0.0840 -0.3133 0.1478 Uiso 1.00 calc . . . H(49) H 0.7313 -0.0777 0.5684 0.1394 Uiso 1.00 calc . . . H(50) H 0.7603 -0.0057 0.4922 0.1394 Uiso 1.00 calc . . . H(51) H 0.6353 -0.0097 0.5292 0.1394 Uiso 1.00 calc . . . H(52) H 0.8171 -0.2314 0.5004 0.1372 Uiso 1.00 calc . . . H(53) H 0.7674 -0.2627 0.4218 0.1372 Uiso 1.00 calc . . . H(54) H 0.8429 -0.1634 0.4218 0.1372 Uiso 1.00 calc . . . H(55) H 0.5149 -0.1674 0.5260 0.1256 Uiso 1.00 calc . . . H(56) H 0.5636 -0.2651 0.4856 0.1256 Uiso 1.00 calc . . . H(57) H 0.6111 -0.2352 0.5653 0.1256 Uiso 1.00 calc . . . H(58) H 0.9234 -0.1014 0.2516 0.0746 Uiso 1.00 calc . . . H(59) H 0.8612 -0.1762 0.1995 0.0746 Uiso 1.00 calc . . . H(60) H 0.9911 -0.1928 0.2143 0.0746 Uiso 1.00 calc . . . 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 K(3) 0.0416(6) 0.0416(7) 0.0363(6) -0.0014(5) -0.0127(5) -0.0005(5) K(4) 0.0496(6) 0.0557(8) 0.0371(7) 0.0088(5) -0.0143(5) -0.0075(6) S(1) 0.0367(6) 0.0541(8) 0.0271(7) 0.0000(5) -0.0068(5) 0.0009(6) S(3) 0.0314(6) 0.0304(6) 0.0357(7) -0.0029(5) -0.0015(5) -0.0079(5) S(4) 0.0389(6) 0.0272(6) 0.0358(7) 0.0004(5) -0.0103(5) -0.0034(5) S(5) 0.0420(6) 0.0265(6) 0.0282(6) -0.0045(5) 0.0001(5) -0.0052(5) O(1) 0.036(2) 0.044(2) 0.036(2) 0.002(1) -0.005(1) -0.013(2) O(2) 0.046(2) 0.044(2) 0.046(2) 0.001(2) -0.006(2) -0.009(2) O(3) 0.048(2) 0.041(2) 0.044(2) 0.015(2) -0.006(2) 0.001(2) O(4) 0.044(2) 0.032(2) 0.036(2) -0.009(1) 0.001(1) -0.004(1) O(5) 0.035(2) 0.034(2) 0.030(2) 0.002(1) -0.007(1) -0.003(1) O(7) 0.039(2) 0.042(2) 0.050(2) 0.003(1) -0.004(2) -0.003(2) O(8) 0.037(2) 0.025(2) 0.033(2) 0.002(1) -0.006(1) 0.000(1) O(9) 0.065(2) 0.067(3) 0.043(2) 0.018(2) -0.003(2) -0.003(2) C(2) 0.030(2) 0.027(2) 0.029(3) 0.001(2) -0.004(2) -0.004(2) C(3) 0.035(2) 0.030(3) 0.026(2) -0.005(2) -0.003(2) -0.002(2) C(4) 0.031(2) 0.035(3) 0.025(2) -0.001(2) -0.002(2) -0.001(2) C(5) 0.032(2) 0.027(2) 0.025(2) -0.006(2) -0.003(2) -0.006(2) C(6) 0.034(2) 0.026(2) 0.031(3) -0.003(2) -0.004(2) -0.001(2) C(7) 0.034(2) 0.027(2) 0.029(3) 0.002(2) -0.004(2) -0.005(2) C(8) 0.027(2) 0.029(3) 0.033(3) 0.001(2) -0.001(2) 0.001(2) C(9) 0.031(2) 0.034(3) 0.025(2) -0.003(2) 0.001(2) -0.003(2) C(10) 0.026(2) 0.032(3) 0.023(2) -0.001(2) 0.001(2) -0.007(2) C(11) 0.041(3) 0.032(3) 0.025(2) -0.001(2) -0.006(2) 0.002(2) C(12) 0.029(2) 0.029(2) 0.028(3) -0.001(2) 0.000(2) -0.003(2) C(13) 0.030(2) 0.042(3) 0.028(3) -0.002(2) -0.003(2) 0.000(2) C(14) 0.025(2) 0.031(3) 0.034(3) 0.003(2) -0.002(2) -0.007(2) C(15) 0.040(3) 0.028(3) 0.037(3) -0.003(2) 0.000(2) -0.003(2) C(16) 0.034(2) 0.042(3) 0.029(3) 0.000(2) -0.008(2) -0.008(2) C(17) 0.049(3) 0.030(3) 0.031(3) -0.002(2) -0.005(2) 0.001(2) C(18) 0.042(3) 0.049(3) 0.024(3) -0.009(2) -0.003(2) -0.007(2) C(19) 0.052(3) 0.032(3) 0.032(3) -0.004(2) -0.002(2) -0.007(2) C(20) 0.044(3) 0.026(3) 0.026(2) -0.002(2) -0.003(2) -0.001(2) C(22) 0.043(3) 0.030(3) 0.036(3) 0.004(2) 0.001(2) 0.004(2) C(23) 0.027(2) 0.033(3) 0.033(3) 0.001(2) -0.005(2) -0.008(2) C(24) 0.044(3) 0.028(3) 0.040(3) -0.005(2) -0.005(2) -0.009(2) C(25) 0.064(3) 0.032(3) 0.034(3) 0.005(2) -0.011(2) -0.003(2) C(26) 0.043(3) 0.037(3) 0.030(3) -0.004(2) -0.011(2) -0.006(2) C(27) 0.058(3) 0.036(3) 0.061(4) -0.003(2) -0.011(3) -0.016(3) C(28) 0.067(4) 0.045(3) 0.051(4) -0.022(3) 0.001(3) -0.011(3) C(29) 0.053(3) 0.049(3) 0.049(3) 0.013(3) -0.010(3) -0.010(3) C(30) 0.065(4) 0.062(4) 0.052(4) 0.020(3) -0.012(3) 0.008(3) C(31) 0.055(3) 0.051(3) 0.047(3) -0.004(3) 0.003(3) -0.023(3) C(32) 0.040(3) 0.053(4) 0.065(4) -0.009(2) -0.009(3) -0.008(3) C(33) 0.055(3) 0.028(3) 0.086(5) 0.000(2) 0.018(3) 0.008(3) C(34) 0.082(4) 0.054(4) 0.064(4) -0.004(3) -0.019(3) -0.020(3) C(35) 0.061(3) 0.042(3) 0.062(4) 0.017(3) 0.009(3) 0.011(3) C(36) 0.079(4) 0.084(5) 0.092(5) 0.015(4) 0.006(4) -0.055(4) C(37) 0.228(10) 0.079(6) 0.058(5) 0.037(6) -0.093(5) -0.012(4) C(38) 0.102(5) 0.041(4) 0.042(4) 0.007(3) -0.030(3) -0.003(3) C(39) 0.176(8) 0.100(6) 0.046(4) -0.036(5) 0.038(5) -0.045(4) C(40) 0.069(4) 0.044(4) 0.136(7) 0.001(3) 0.006(4) -0.001(4) C(41) 0.088(5) 0.088(5) 0.127(7) 0.005(4) -0.021(4) -0.079(5) C(42) 0.155(7) 0.137(8) 0.090(6) 0.076(6) -0.089(6) -0.039(5) C(43) 0.175(8) 0.095(6) 0.053(5) -0.013(6) -0.019(5) 0.023(4) C(44) 0.116(6) 0.22(1) 0.052(5) 0.083(7) -0.020(4) -0.028(6) C(48) 0.042(3) 0.021(2) 0.029(3) -0.001(2) -0.007(2) -0.004(2) C(49) 0.033(2) 0.025(2) 0.028(2) -0.004(2) -0.009(2) -0.001(2) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag K(3) K(3) 4.589(2) . 2_655 yes K(3) K(4) 3.828(2) . . yes K(3) S(3) 3.567(2) . 2_655 yes K(3) S(5) 3.403(2) . . yes K(3) O(3) 2.819(3) . . yes K(3) O(5) 2.713(3) . 2_655 yes K(3) O(7) 2.816(3) . . yes K(3) O(8) 2.880(3) . . yes K(3) O(9) 2.680(4) . . yes K(4) S(4) 3.446(2) . . yes K(4) O(1) 2.671(3) . 2_755 yes K(4) O(2) 2.740(4) . . yes K(4) O(3) 2.827(3) . . yes K(4) O(5) 3.078(3) . . yes K(4) O(7) 2.675(4) . . yes K(4) O(8) 2.954(3) . . yes S(1) C(11) 1.773(4) . . yes S(1) C(13) 1.780(4) . . yes S(3) C(9) 1.776(4) . . yes S(3) C(10) 1.790(4) . . yes S(4) C(14) 1.789(5) . . yes S(4) C(48) 1.771(4) . 2_755 yes S(5) C(2) 1.781(4) . . yes S(5) C(5) 1.781(4) . . yes O(1) C(20) 1.358(5) . . yes O(2) C(34) 1.438(7) . . yes O(3) C(29) 1.406(6) . . yes O(4) C(4) 1.319(5) . . yes O(5) C(12) 1.333(5) . . yes O(7) C(40) 1.399(7) . . yes O(8) C(49) 1.360(5) . . yes O(9) C(44) 1.374(8) . . yes C(2) C(4) 1.419(6) . . yes C(2) C(8) 1.372(6) . . yes C(3) C(6) 1.397(6) . . yes C(3) C(10) 1.380(6) . . yes C(4) C(13) 1.421(6) . . yes C(5) C(7) 1.401(6) . . yes C(5) C(49) 1.401(6) . . yes C(6) C(7) 1.390(6) . . yes C(6) C(22) 1.524(6) . . yes C(8) C(23) 1.393(6) . . yes C(9) C(12) 1.416(6) . . yes C(9) C(17) 1.385(6) . . yes C(10) C(49) 1.398(6) . . yes C(11) C(18) 1.391(6) . . yes C(11) C(20) 1.395(6) . . yes C(12) C(14) 1.398(6) . . yes C(13) C(16) 1.383(6) . . yes C(14) C(26) 1.383(6) . . yes C(15) C(19) 1.388(6) . . yes C(15) C(48) 1.391(6) . . yes C(16) C(23) 1.379(6) . . yes C(17) C(25) 1.382(6) . . yes C(18) C(19) 1.392(6) . . yes C(19) C(31) 1.532(6) . . yes C(20) C(48) 1.401(6) . . yes C(22) C(30) 1.522(7) . . yes C(22) C(33) 1.520(7) . . yes C(22) C(35) 1.524(6) . . yes C(23) C(24) 1.535(6) . . yes C(24) C(27) 1.536(7) . . yes C(24) C(28) 1.529(7) . . yes C(24) C(32) 1.527(7) . . yes C(25) C(26) 1.397(7) . . yes C(25) C(38) 1.526(7) . . yes C(31) C(36) 1.506(9) . . yes C(31) C(39) 1.502(9) . . yes C(31) C(41) 1.517(8) . . yes C(37) C(38) 1.486(9) . . yes C(38) C(42) 1.522(9) . . yes C(38) C(43) 1.528(9) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag K(3) K(3) K(4) 79.82(3) 2_655 . . yes K(3) K(3) S(3) 88.66(4) 2_655 . 2_655 yes K(3) K(3) S(5) 106.99(4) 2_655 . . yes K(3) K(3) O(3) 53.14(7) 2_655 . . yes K(3) K(3) O(5) 65.42(6) 2_655 . 2_655 yes K(3) K(3) O(7) 120.81(8) 2_655 . . yes K(3) K(3) O(8) 53.45(6) 2_655 . . yes K(3) K(3) O(9) 159.36(9) 2_655 . . yes K(4) K(3) S(3) 123.79(4) . . 2_655 yes K(4) K(3) S(5) 68.05(3) . . . yes K(4) K(3) O(3) 47.41(7) . . . yes K(4) K(3) O(5) 145.05(7) . . 2_655 yes K(4) K(3) O(7) 44.31(7) . . . yes K(4) K(3) O(8) 49.84(6) . . . yes K(4) K(3) O(9) 120.57(9) . . . yes S(3) K(3) S(5) 162.55(4) 2_655 . . yes S(3) K(3) O(3) 82.12(7) 2_655 . . yes S(3) K(3) O(5) 54.94(7) 2_655 . 2_655 yes S(3) K(3) O(7) 105.40(8) 2_655 . . yes S(3) K(3) O(8) 141.33(7) 2_655 . . yes S(3) K(3) O(9) 77.32(9) 2_655 . . yes S(5) K(3) O(3) 113.27(8) . . . yes S(5) K(3) O(5) 124.31(7) . . 2_655 yes S(5) K(3) O(7) 73.57(7) . . . yes S(5) K(3) O(8) 55.67(6) . . . yes S(5) K(3) O(9) 85.52(9) . . . yes O(3) K(3) O(5) 104.14(9) . . 2_655 yes O(3) K(3) O(7) 71.93(9) . . . yes O(3) K(3) O(8) 69.43(9) . . . yes O(3) K(3) O(9) 137.3(1) . . . yes O(5) K(3) O(7) 160.2(1) 2_655 . . yes O(5) K(3) O(8) 106.51(9) 2_655 . . yes O(5) K(3) O(9) 94.0(1) 2_655 . . yes O(7) K(3) O(8) 90.46(9) . . . yes O(7) K(3) O(9) 78.0(1) . . . yes O(8) K(3) O(9) 141.2(1) . . . yes K(3) K(4) S(4) 115.76(4) . . . yes K(3) K(4) O(1) 171.78(7) . . 2_755 yes K(3) K(4) O(2) 108.87(8) . . . yes K(3) K(4) O(3) 47.24(7) . . . yes K(3) K(4) O(5) 75.08(6) . . . yes K(3) K(4) O(7) 47.34(7) . . . yes K(3) K(4) O(8) 48.17(6) . . . yes S(4) K(4) O(1) 56.02(7) . . 2_755 yes S(4) K(4) O(2) 126.46(8) . . . yes S(4) K(4) O(3) 70.00(7) . . . yes S(4) K(4) O(5) 53.69(6) . . . yes S(4) K(4) O(7) 132.63(8) . . . yes S(4) K(4) O(8) 102.11(6) . . . yes O(1) K(4) O(2) 78.23(10) 2_755 . . yes O(1) K(4) O(3) 124.83(10) 2_755 . . yes O(1) K(4) O(5) 98.19(9) 2_755 . . yes O(1) K(4) O(7) 137.1(1) 2_755 . . yes O(1) K(4) O(8) 130.27(10) 2_755 . . yes O(2) K(4) O(3) 153.0(1) . . . yes O(2) K(4) O(5) 116.68(10) . . . yes O(2) K(4) O(7) 99.2(1) . . . yes O(2) K(4) O(8) 86.20(9) . . . yes O(3) K(4) O(5) 51.98(9) . . . yes O(3) K(4) O(7) 73.89(10) . . . yes O(3) K(4) O(8) 68.27(9) . . . yes O(5) K(4) O(7) 119.92(9) . . . yes O(5) K(4) O(8) 48.59(8) . . . yes O(7) K(4) O(8) 91.72(9) . . . yes C(11) S(1) C(13) 103.1(2) . . . yes K(3) S(3) C(9) 92.9(2) 2_655 . . yes K(3) S(3) C(10) 114.6(2) 2_655 . . yes C(9) S(3) C(10) 102.3(2) . . . yes K(4) S(4) C(14) 79.9(1) . . . yes K(4) S(4) C(48) 99.3(1) . . 2_755 yes C(14) S(4) C(48) 101.1(2) . . 2_755 yes K(3) S(5) C(2) 93.0(1) . . . yes K(3) S(5) C(5) 104.0(1) . . . yes C(2) S(5) C(5) 103.1(2) . . . yes K(4) O(1) C(20) 137.2(3) 2_755 . . yes K(4) O(2) C(34) 110.4(3) . . . yes K(3) O(3) K(4) 85.35(9) . . . yes K(3) O(3) C(29) 129.1(3) . . . yes K(4) O(3) C(29) 131.7(3) . . . yes K(3) O(5) K(4) 139.3(1) 2_655 . . yes K(3) O(5) C(12) 125.6(2) 2_655 . . yes K(4) O(5) C(12) 93.7(2) . . . yes K(3) O(7) K(4) 88.34(9) . . . yes K(3) O(7) C(40) 105.7(3) . . . yes K(4) O(7) C(40) 119.9(4) . . . yes K(3) O(8) K(4) 81.98(8) . . . yes K(3) O(8) C(49) 133.5(2) . . . yes K(4) O(8) C(49) 115.2(2) . . . yes K(3) O(9) C(44) 135.9(4) . . . yes S(5) C(2) C(4) 112.2(3) . . . yes S(5) C(2) C(8) 126.7(3) . . . yes C(4) C(2) C(8) 121.1(4) . . . yes C(6) C(3) C(10) 122.8(4) . . . yes O(4) C(4) C(2) 121.6(4) . . . yes O(4) C(4) C(13) 122.2(4) . . . yes C(2) C(4) C(13) 116.1(4) . . . yes S(5) C(5) C(7) 119.9(3) . . . yes S(5) C(5) C(49) 119.3(3) . . . yes C(7) C(5) C(49) 120.6(4) . . . yes C(3) C(6) C(7) 116.4(4) . . . yes C(3) C(6) C(22) 120.1(4) . . . yes C(7) C(6) C(22) 123.6(4) . . . yes C(5) C(7) C(6) 121.9(4) . . . yes C(2) C(8) C(23) 122.5(4) . . . yes S(3) C(9) C(12) 119.2(3) . . . yes S(3) C(9) C(17) 119.7(4) . . . yes C(12) C(9) C(17) 121.1(4) . . . yes S(3) C(10) C(3) 118.2(3) . . . yes S(3) C(10) C(49) 121.1(3) . . . yes C(3) C(10) C(49) 120.7(4) . . . yes S(1) C(11) C(18) 118.7(3) . . . yes S(1) C(11) C(20) 122.2(3) . . . yes C(18) C(11) C(20) 119.0(4) . . . yes O(5) C(12) C(9) 120.9(4) . . . yes O(5) C(12) C(14) 123.0(4) . . . yes C(9) C(12) C(14) 116.1(4) . . . yes S(1) C(13) C(4) 118.4(3) . . . yes S(1) C(13) C(16) 120.8(3) . . . yes C(4) C(13) C(16) 120.7(4) . . . yes S(4) C(14) C(12) 116.5(4) . . . yes S(4) C(14) C(26) 121.5(3) . . . yes C(12) C(14) C(26) 122.0(4) . . . yes C(19) C(15) C(48) 123.0(4) . . . yes C(13) C(16) C(23) 122.7(4) . . . yes C(9) C(17) C(25) 122.3(4) . . . yes C(11) C(18) C(19) 123.2(4) . . . yes C(15) C(19) C(18) 116.1(4) . . . yes C(15) C(19) C(31) 121.2(4) . . . yes C(18) C(19) C(31) 122.6(4) . . . yes O(1) C(20) C(11) 122.1(4) . . . yes O(1) C(20) C(48) 118.4(4) . . . yes C(11) C(20) C(48) 119.5(4) . . . yes C(6) C(22) C(30) 108.9(4) . . . yes C(6) C(22) C(33) 109.2(4) . . . yes C(6) C(22) C(35) 112.8(4) . . . yes C(30) C(22) C(33) 109.9(4) . . . yes C(30) C(22) C(35) 108.9(4) . . . yes C(33) C(22) C(35) 107.1(4) . . . yes C(8) C(23) C(16) 116.8(4) . . . yes C(8) C(23) C(24) 123.2(4) . . . yes C(16) C(23) C(24) 119.9(4) . . . yes C(23) C(24) C(27) 109.5(4) . . . yes C(23) C(24) C(28) 112.6(4) . . . yes C(23) C(24) C(32) 109.4(4) . . . yes C(27) C(24) C(28) 108.0(4) . . . yes C(27) C(24) C(32) 109.1(4) . . . yes C(28) C(24) C(32) 108.1(4) . . . yes C(17) C(25) C(26) 116.8(5) . . . yes C(17) C(25) C(38) 122.5(5) . . . yes C(26) C(25) C(38) 120.7(4) . . . yes C(14) C(26) C(25) 121.6(4) . . . yes C(19) C(31) C(36) 110.2(5) . . . yes C(19) C(31) C(39) 108.1(5) . . . yes C(19) C(31) C(41) 111.2(4) . . . yes C(36) C(31) C(39) 110.2(6) . . . yes C(36) C(31) C(41) 108.0(5) . . . yes C(39) C(31) C(41) 109.2(6) . . . yes C(25) C(38) C(37) 113.8(5) . . . yes C(25) C(38) C(42) 107.2(5) . . . yes C(25) C(38) C(43) 110.6(5) . . . yes C(37) C(38) C(42) 110.5(6) . . . yes C(37) C(38) C(43) 106.8(6) . . . yes C(42) C(38) C(43) 107.9(7) . . . yes S(4) C(48) C(15) 120.7(3) 2_755 . . yes S(4) C(48) C(20) 120.0(3) 2_755 . . yes C(15) C(48) C(20) 119.2(4) . . . yes O(8) C(49) C(5) 119.7(4) . . . yes O(8) C(49) C(10) 122.9(4) . . . yes C(5) C(49) C(10) 117.5(4) . . . yes #------------------------------------------------------------------------------ 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 K(3) K(3) K(4) S(4) 32.95(5) . 2_655 2_655 2_655 yes K(3) K(3) K(4) O(2) -116.63(8) . 2_655 2_655 2_655 yes K(3) K(3) K(4) O(3) 48.49(9) . 2_655 2_655 2_655 yes K(3) K(3) K(4) O(5) -3.06(6) . 2_655 2_655 2_655 yes K(3) K(3) K(4) O(7) 158.3(1) . 2_655 2_655 2_655 yes K(3) K(3) K(4) O(8) -50.20(7) . 2_655 2_655 2_655 yes K(3) K(3) S(3) C(9) 91.4(1) . 2_655 . . yes K(3) K(3) S(3) C(10) -13.5(1) . 2_655 . . yes K(3) K(3) S(5) C(2) -106.5(1) . 2_655 2_655 2_655 yes K(3) K(3) S(5) C(5) -2.2(1) . 2_655 2_655 2_655 yes K(3) K(3) O(3) K(4) -112.90(10) . 2_655 2_655 2_655 yes K(3) K(3) O(3) C(29) 104.5(4) . 2_655 2_655 2_655 yes K(3) K(3) O(5) K(4) 6.9(1) . 2_655 . . yes K(3) K(3) O(5) C(12) -155.7(3) . 2_655 . . yes K(3) K(3) O(7) K(4) -25.1(1) . 2_655 2_655 2_655 yes K(3) K(3) O(7) C(40) 95.6(4) . 2_655 2_655 2_655 yes K(3) K(3) O(8) K(4) 109.73(8) . 2_655 2_655 2_655 yes K(3) K(3) O(8) C(49) -133.0(3) . 2_655 2_655 2_655 yes K(3) K(3) O(9) C(44) -20.4(9) . 2_655 2_655 2_655 yes K(3) K(4) S(4) C(14) 98.3(1) . . . . yes K(3) K(4) S(4) C(48) -162.0(1) . . . 2_755 yes K(3) K(4) O(1) C(20) -32.7(8) . . 2_755 2_755 yes K(3) K(4) O(2) C(34) -115.8(3) . . . . yes K(3) K(4) O(3) C(29) -140.8(4) . . . . yes K(3) K(4) O(5) C(12) 158.1(2) . . . . yes K(3) K(4) O(7) C(40) 107.2(4) . . . . yes K(3) K(4) O(8) C(49) 134.5(3) . . . . yes K(3) S(3) C(9) C(12) 26.7(3) . 2_655 2_655 2_655 yes K(3) S(3) C(9) C(17) -154.0(3) . 2_655 2_655 2_655 yes K(3) S(3) C(10) C(3) 156.5(3) . 2_655 2_655 2_655 yes K(3) S(3) C(10) C(49) -21.5(4) . 2_655 2_655 2_655 yes K(3) S(5) C(2) C(4) 78.9(3) . . . . yes K(3) S(5) C(2) C(8) -102.2(4) . . . . yes K(3) S(5) C(5) C(7) 165.2(3) . . . . yes K(3) S(5) C(5) C(49) -17.8(3) . . . . yes K(3) O(3) K(4) S(4) -165.12(9) . . . . yes K(3) O(3) K(4) O(1) -177.25(10) . . . 2_755 yes K(3) O(3) K(4) O(2) -32.4(3) . . . . yes K(3) O(3) K(4) O(5) -106.1(1) . . . . yes K(3) O(3) K(4) O(7) 46.08(9) . . . . yes K(3) O(3) K(4) O(8) -52.46(8) . . . . yes K(3) O(5) K(4) S(4) -131.1(2) . 2_655 2_655 2_655 yes K(3) O(5) K(4) O(2) 111.8(2) . 2_655 2_655 2_655 yes K(3) O(5) K(4) O(3) -39.0(2) . 2_655 2_655 2_655 yes K(3) O(5) K(4) O(7) -7.9(2) . 2_655 2_655 2_655 yes K(3) O(5) K(4) O(8) 54.6(2) . 2_655 2_655 2_655 yes K(3) O(5) C(12) C(9) -55.0(5) . 2_655 2_655 2_655 yes K(3) O(5) C(12) C(14) 127.3(3) . 2_655 2_655 2_655 yes K(3) O(7) K(4) S(4) -87.4(1) . . . . yes K(3) O(7) K(4) O(1) -170.2(1) . . . 2_755 yes K(3) O(7) K(4) O(2) 107.24(10) . . . . yes K(3) O(7) K(4) O(3) -45.98(9) . . . . yes K(3) O(7) K(4) O(5) -20.9(1) . . . . yes K(3) O(7) K(4) O(8) 20.81(9) . . . . yes K(3) O(8) K(4) S(4) 113.86(6) . . . . yes K(3) O(8) K(4) O(1) 169.29(10) . . . 2_755 yes K(3) O(8) K(4) O(2) -119.63(9) . . . . yes K(3) O(8) K(4) O(3) 51.38(8) . . . . yes K(3) O(8) K(4) O(5) 109.2(1) . . . . yes K(3) O(8) K(4) O(7) -20.52(9) . . . . yes K(3) O(8) C(49) C(5) 28.9(5) . . . . yes K(3) O(8) C(49) C(10) -151.1(3) . . . . yes K(4) K(3) K(3) K(4) -180.0 . . 2_655 2_655 yes K(4) K(3) K(3) S(3) -55.29(3) . . 2_655 . yes K(4) K(3) K(3) S(5) 116.87(4) . . 2_655 2_655 yes K(4) K(3) K(3) O(3) -136.44(9) . . 2_655 2_655 yes K(4) K(3) K(3) O(5) -3.69(8) . . 2_655 . yes K(4) K(3) K(3) O(7) -162.47(9) . . 2_655 2_655 yes K(4) K(3) K(3) O(8) 133.04(7) . . 2_655 2_655 yes K(4) K(3) K(3) O(9) -8.5(3) . . 2_655 2_655 yes K(4) K(3) S(3) C(9) -168.2(1) . . 2_655 2_655 yes K(4) K(3) S(3) C(10) -63.3(2) . . 2_655 2_655 yes K(4) K(3) S(5) C(2) 177.7(1) . . . . yes K(4) K(3) S(5) C(5) 73.4(1) . . . . yes K(4) K(3) O(3) C(29) 142.6(4) . . . . yes K(4) K(3) O(5) C(12) 149.3(3) . . 2_655 2_655 yes K(4) K(3) O(7) C(40) -120.7(4) . . . . yes K(4) K(3) O(8) C(49) -117.3(3) . . . . yes K(4) K(3) O(9) C(44) -149.9(7) . . . . yes K(4) S(4) C(14) C(12) -57.5(3) . . . . yes K(4) S(4) C(14) C(26) 122.9(4) . . . . yes K(4) S(4) C(48) C(15) 162.8(4) . . 2_755 2_755 yes K(4) S(4) C(48) C(20) -16.3(4) . . 2_755 2_755 yes K(4) O(1) C(20) C(11) -145.4(3) . 2_755 2_755 2_755 yes K(4) O(1) C(20) C(48) 34.3(6) . 2_755 2_755 2_755 yes K(4) O(3) K(3) S(3) -152.85(8) . . . 2_655 yes K(4) O(3) K(3) S(5) 18.59(10) . . . . yes K(4) O(3) K(3) O(5) 156.42(9) . . . 2_655 yes K(4) O(3) K(3) O(7) -43.75(9) . . . . yes K(4) O(3) K(3) O(8) 53.80(8) . . . . yes K(4) O(3) K(3) O(9) -91.3(2) . . . . yes K(4) O(5) K(3) S(3) 113.8(2) . . 2_655 . yes K(4) O(5) K(3) S(5) -87.5(2) . . 2_655 2_655 yes K(4) O(5) K(3) O(3) 44.2(2) . . 2_655 2_655 yes K(4) O(5) K(3) O(7) 120.0(3) . . 2_655 2_655 yes K(4) O(5) K(3) O(8) -28.1(2) . . 2_655 2_655 yes K(4) O(5) K(3) O(9) -174.8(2) . . 2_655 2_655 yes K(4) O(5) C(12) C(9) -113.7(3) . . . . yes K(4) O(5) C(12) C(14) 63.9(4) . . . . yes K(4) O(7) K(3) S(3) 122.94(7) . . . 2_655 yes K(4) O(7) K(3) S(5) -75.18(8) . . . . yes K(4) O(7) K(3) O(3) 46.79(9) . . . . yes K(4) O(7) K(3) O(5) 128.3(3) . . . 2_655 yes K(4) O(7) K(3) O(8) -21.36(9) . . . . yes K(4) O(7) K(3) O(9) -164.0(1) . . . . yes K(4) O(8) K(3) S(3) -96.34(10) . . . 2_655 yes K(4) O(8) K(3) S(5) 89.08(7) . . . . yes K(4) O(8) K(3) O(3) -51.02(8) . . . . yes K(4) O(8) K(3) O(5) -150.29(8) . . . 2_655 yes K(4) O(8) K(3) O(7) 19.44(8) . . . . yes K(4) O(8) K(3) O(9) 90.7(2) . . . . yes K(4) O(8) C(49) C(5) -74.5(4) . . . . yes K(4) O(8) C(49) C(10) 105.4(4) . . . . yes S(1) C(11) C(18) C(19) 175.7(4) . . . . yes S(1) C(11) C(20) O(1) 5.5(6) . . . . yes S(1) C(11) C(20) C(48) -174.8(3) . . . . yes S(1) C(13) C(4) O(4) -2.2(6) . . . . yes S(1) C(13) C(4) C(2) 178.7(3) . . . . yes S(1) C(13) C(16) C(23) -176.7(4) . . . . yes S(3) K(3) K(3) S(3) 180.0 . 2_655 . 2_655 yes S(3) K(3) K(3) S(5) 7.85(5) . 2_655 . . yes S(3) K(3) K(3) O(3) -98.84(9) . 2_655 . . yes S(3) K(3) K(3) O(5) 128.40(7) . 2_655 . 2_655 yes S(3) K(3) K(3) O(7) -72.82(10) . 2_655 . . yes S(3) K(3) K(3) O(8) -8.32(7) . 2_655 . . yes S(3) K(3) K(3) O(9) 133.2(3) . 2_655 . . yes S(3) K(3) K(4) S(4) -48.49(6) . 2_655 2_655 2_655 yes S(3) K(3) K(4) O(2) 161.93(8) . 2_655 2_655 2_655 yes S(3) K(3) K(4) O(3) -32.95(10) . 2_655 2_655 2_655 yes S(3) K(3) K(4) O(5) -84.50(7) . 2_655 2_655 2_655 yes S(3) K(3) K(4) O(7) 76.8(1) . 2_655 2_655 2_655 yes S(3) K(3) K(4) O(8) -131.64(8) . 2_655 2_655 2_655 yes S(3) K(3) S(5) C(2) 46.4(2) . 2_655 2_655 2_655 yes S(3) K(3) S(5) C(5) 150.7(2) . 2_655 2_655 2_655 yes S(3) K(3) O(3) C(29) 10.3(4) . 2_655 2_655 2_655 yes S(3) K(3) O(5) C(12) -48.8(3) . 2_655 . . yes S(3) K(3) O(7) C(40) -2.3(4) . 2_655 2_655 2_655 yes S(3) K(3) O(8) C(49) -146.4(3) . 2_655 2_655 2_655 yes S(3) K(3) O(9) C(44) 27.9(7) . 2_655 2_655 2_655 yes S(3) C(9) C(12) O(5) -3.7(5) . . . . yes S(3) C(9) C(12) C(14) 178.5(3) . . . . yes S(3) C(9) C(17) C(25) -179.3(4) . . . . yes S(3) C(10) C(3) C(6) 177.0(3) . . . . yes S(3) C(10) C(49) O(8) 5.1(6) . . . . yes S(3) C(10) C(49) C(5) -174.9(3) . . . . yes S(4) K(4) K(3) S(5) -146.05(5) . . . . yes S(4) K(4) K(3) O(3) 15.54(10) . . . . yes S(4) K(4) K(3) O(5) -27.1(1) . . . 2_655 yes S(4) K(4) K(3) O(7) 125.3(1) . . . . yes S(4) K(4) K(3) O(8) -83.15(8) . . . . yes S(4) K(4) K(3) O(9) 143.6(1) . . . . yes S(4) K(4) O(1) C(20) -32.1(3) . . 2_755 2_755 yes S(4) K(4) O(2) C(34) 29.6(3) . . . . yes S(4) K(4) O(3) C(29) 54.1(4) . . . . yes S(4) K(4) O(5) C(12) -63.0(2) . . . . yes S(4) K(4) O(7) C(40) 19.7(4) . . . . yes S(4) K(4) O(8) C(49) -111.6(2) . . . . yes S(4) C(14) C(12) O(5) 3.0(5) . . . . yes S(4) C(14) C(12) C(9) -179.3(3) . . . . yes S(4) C(14) C(26) C(25) -178.1(3) . . . . yes S(4) C(48) C(15) C(19) -177.3(4) . 2_755 2_755 2_755 yes S(4) C(48) C(20) O(1) -1.1(6) . 2_755 2_755 2_755 yes S(4) C(48) C(20) C(11) 178.6(3) . 2_755 2_755 2_755 yes S(5) K(3) K(3) S(5) -180.0 . . 2_655 2_655 yes S(5) K(3) K(3) O(3) -73.31(9) . . 2_655 2_655 yes S(5) K(3) K(3) O(5) 59.44(8) . . 2_655 . yes S(5) K(3) K(3) O(7) -99.33(9) . . 2_655 2_655 yes S(5) K(3) K(3) O(8) -163.83(7) . . 2_655 2_655 yes S(5) K(3) K(3) O(9) 54.6(3) . . 2_655 2_655 yes S(5) K(3) K(4) O(1) -145.6(6) . . . 2_755 yes S(5) K(3) K(4) O(2) 3.53(8) . . . . yes S(5) K(3) K(4) O(3) -161.59(10) . . . . yes S(5) K(3) K(4) O(5) -110.05(7) . . . . yes S(5) K(3) K(4) O(7) 88.6(1) . . . . yes S(5) K(3) K(4) O(8) -62.91(8) . . . . yes S(5) K(3) S(3) C(9) 62.8(2) . . 2_655 2_655 yes S(5) K(3) S(3) C(10) 167.7(2) . . 2_655 2_655 yes S(5) K(3) O(3) C(29) 161.2(3) . . . . yes S(5) K(3) O(5) C(12) -109.9(3) . . 2_655 2_655 yes S(5) K(3) O(7) C(40) 164.1(4) . . . . yes S(5) K(3) O(8) C(49) -28.2(3) . . . . yes S(5) K(3) O(9) C(44) 148.9(8) . . . . yes S(5) C(2) C(4) O(4) -3.1(5) . . . . yes S(5) C(2) C(4) C(13) 176.0(3) . . . . yes S(5) C(2) C(8) C(23) -178.3(3) . . . . yes S(5) C(5) C(7) C(6) 177.9(3) . . . . yes S(5) C(5) C(49) O(8) 0.0(5) . . . . yes S(5) C(5) C(49) C(10) -180.0(3) . . . . yes O(1) K(4) K(3) O(3) -16.0(6) . 2_755 2_755 2_755 yes O(1) K(4) K(3) O(5) 26.6(6) . 2_755 2_755 1_655 yes O(1) K(4) K(3) O(7) -125.8(6) . 2_755 2_755 2_755 yes O(1) K(4) K(3) O(8) 82.7(6) . 2_755 2_755 2_755 yes O(1) K(4) K(3) O(9) -144.0(6) . 2_755 2_755 2_755 yes O(1) K(4) S(4) C(14) 81.7(2) . 2_755 2_755 2_755 yes O(1) K(4) S(4) C(48) -18.0(2) . 2_755 2_755 . yes O(1) K(4) O(2) C(34) -59.9(3) . 2_755 2_755 2_755 yes O(1) K(4) O(3) C(29) -41.9(4) . 2_755 2_755 2_755 yes O(1) K(4) O(5) C(12) 26.7(2) . 2_755 2_755 2_755 yes O(1) K(4) O(7) C(40) 63.0(4) . 2_755 2_755 2_755 yes O(1) K(4) O(8) C(49) 56.2(3) . 2_755 2_755 2_755 yes O(1) C(20) C(11) C(18) -179.6(4) . . . . yes O(1) C(20) C(48) C(15) -179.8(4) . . . . yes O(2) K(4) K(3) O(3) 165.1(1) . . . . yes O(2) K(4) K(3) O(5) 122.5(1) . . . 2_655 yes O(2) K(4) K(3) O(7) -85.1(1) . . . . yes O(2) K(4) K(3) O(8) 66.4(1) . . . . yes O(2) K(4) K(3) O(9) -66.8(1) . . . . yes O(2) K(4) S(4) C(14) -45.2(2) . . . . yes O(2) K(4) S(4) C(48) 54.5(2) . . . 2_755 yes O(2) K(4) O(1) C(20) 177.1(4) . . 2_755 2_755 yes O(2) K(4) O(3) C(29) -173.2(4) . . . . yes O(2) K(4) O(5) C(12) 54.2(3) . . . . yes O(2) K(4) O(7) C(40) -145.6(4) . . . . yes O(2) K(4) O(8) C(49) 14.9(3) . . . . yes O(3) K(3) K(3) O(3) 180.0 . . 2_655 2_655 yes O(3) K(3) K(3) O(5) -47.2(1) . . 2_655 . yes O(3) K(3) K(3) O(7) 154.0(1) . . 2_655 2_655 yes O(3) K(3) K(3) O(8) 89.5(1) . . 2_655 2_655 yes O(3) K(3) K(3) O(9) -52.1(3) . . 2_655 2_655 yes O(3) K(3) K(4) O(5) 51.5(1) . . . . yes O(3) K(3) K(4) O(7) -109.8(1) . . . . yes O(3) K(3) K(4) O(8) 98.7(1) . . . . yes O(3) K(3) S(3) C(9) -144.4(1) . . 2_655 2_655 yes O(3) K(3) S(3) C(10) -39.5(2) . . 2_655 2_655 yes O(3) K(3) S(5) C(2) 163.0(2) . . . . yes O(3) K(3) S(5) C(5) 58.7(2) . . . . yes O(3) K(3) O(5) C(12) 118.4(3) . . 2_655 2_655 yes O(3) K(3) O(7) C(40) -73.9(4) . . . . yes O(3) K(3) O(8) C(49) -168.3(3) . . . . yes O(3) K(3) O(9) C(44) -91.1(8) . . . . yes O(3) K(4) K(3) O(5) -42.6(2) . . . 2_655 yes O(3) K(4) K(3) O(7) 109.8(1) . . . . yes O(3) K(4) K(3) O(8) -98.7(1) . . . . yes O(3) K(4) K(3) O(9) 128.0(1) . . . . yes O(3) K(4) S(4) C(14) 110.3(2) . . . . yes O(3) K(4) S(4) C(48) -150.0(2) . . . 2_755 yes O(3) K(4) O(1) C(20) -18.4(4) . . 2_755 2_755 yes O(3) K(4) O(2) C(34) -91.3(4) . . . . yes O(3) K(4) O(5) C(12) -155.0(3) . . . . yes O(3) K(4) O(7) C(40) 61.2(4) . . . . yes O(3) K(4) O(8) C(49) -174.1(3) . . . . yes O(4) C(4) C(2) C(8) 177.9(4) . . . . yes O(4) C(4) C(13) C(16) -177.4(4) . . . . yes O(5) K(3) K(3) O(5) -180.0 . 2_655 . 2_655 yes O(5) K(3) K(3) O(7) -21.2(1) . 2_655 . . yes O(5) K(3) K(3) O(8) 43.28(10) . 2_655 . . yes O(5) K(3) K(3) O(9) -175.2(3) . 2_655 . . yes O(5) K(3) K(4) O(7) 152.4(2) . 2_655 2_655 2_655 yes O(5) K(3) K(4) O(8) -56.1(1) . 2_655 2_655 2_655 yes O(5) K(3) S(3) C(9) 30.9(1) . 2_655 . . yes O(5) K(3) S(3) C(10) -74.0(2) . 2_655 . . yes O(5) K(3) S(5) C(2) -35.0(2) . 2_655 2_655 2_655 yes O(5) K(3) S(5) C(5) 69.3(2) . 2_655 2_655 2_655 yes O(5) K(3) O(3) C(29) 61.0(4) . 2_655 2_655 2_655 yes O(5) K(3) O(7) C(40) -7.6(5) . 2_655 2_655 2_655 yes O(5) K(3) O(8) C(49) -92.4(3) . 2_655 2_655 2_655 yes O(5) K(3) O(9) C(44) -24.8(8) . 2_655 2_655 2_655 yes O(5) K(4) K(3) O(7) 161.3(1) . . . . yes O(5) K(4) K(3) O(8) -47.14(9) . . . . yes O(5) K(4) K(3) O(9) 179.6(1) . . . . yes O(5) K(4) S(4) C(14) 53.4(2) . . . . yes O(5) K(4) S(4) C(48) 153.1(2) . . . 2_755 yes O(5) K(4) O(1) C(20) -67.2(4) . . 2_755 2_755 yes O(5) K(4) O(2) C(34) -33.4(3) . . . . yes O(5) K(4) O(3) C(29) 113.0(4) . . . . yes O(5) K(4) O(7) C(40) 86.2(4) . . . . yes O(5) K(4) O(8) C(49) -116.3(3) . . . . yes O(5) C(12) C(9) C(17) 175.6(4) . . . . yes O(5) C(12) C(14) C(26) -177.4(4) . . . . yes O(7) K(3) K(3) O(7) 180.0 . . 2_655 2_655 yes O(7) K(3) K(3) O(8) 115.5(1) . . 2_655 2_655 yes O(7) K(3) K(3) O(9) -26.1(3) . . 2_655 2_655 yes O(7) K(3) K(4) O(8) -151.5(1) . . . . yes O(7) K(3) S(3) C(9) 146.9(1) . . 2_655 2_655 yes O(7) K(3) S(3) C(10) -108.2(2) . . 2_655 2_655 yes O(7) K(3) S(5) C(2) -135.6(2) . . . . yes O(7) K(3) S(5) C(5) 120.1(2) . . . . yes O(7) K(3) O(3) C(29) 98.8(4) . . . . yes O(7) K(3) O(5) C(12) 42.6(5) . . 2_655 2_655 yes O(7) K(3) O(8) C(49) -97.8(3) . . . . yes O(7) K(3) O(9) C(44) -136.9(8) . . . . yes O(7) K(4) K(3) O(8) 151.5(1) . . . . yes O(7) K(4) K(3) O(9) 18.3(1) . . . . yes O(7) K(4) S(4) C(14) 152.9(2) . . . . yes O(7) K(4) S(4) C(48) -107.4(2) . . . 2_755 yes O(7) K(4) O(1) C(20) 86.2(4) . . 2_755 2_755 yes O(7) K(4) O(2) C(34) -163.7(3) . . . . yes O(7) K(4) O(3) C(29) -94.7(4) . . . . yes O(7) K(4) O(5) C(12) 173.9(2) . . . . yes O(7) K(4) O(8) C(49) 114.0(3) . . . . yes O(8) K(3) K(3) O(8) 180.0 . . 2_655 2_655 yes O(8) K(3) K(3) O(9) 38.4(3) . . 2_655 2_655 yes O(8) K(3) S(3) C(9) -102.2(2) . . 2_655 2_655 yes O(8) K(3) S(3) C(10) 2.8(2) . . 2_655 2_655 yes O(8) K(3) S(5) C(2) 122.2(2) . . . . yes O(8) K(3) S(5) C(5) 17.9(1) . . . . yes O(8) K(3) O(3) C(29) -163.6(4) . . . . yes O(8) K(3) O(5) C(12) -169.3(3) . . 2_655 2_655 yes O(8) K(3) O(7) C(40) -142.0(4) . . . . yes O(8) K(3) O(9) C(44) 147.6(7) . . . . yes O(8) K(4) K(3) O(9) -133.3(1) . . . . yes O(8) K(4) S(4) C(14) 49.1(2) . . . . yes O(8) K(4) S(4) C(48) 148.8(2) . . . 2_755 yes O(8) K(4) O(1) C(20) -108.3(4) . . 2_755 2_755 yes O(8) K(4) O(2) C(34) -72.6(3) . . . . yes O(8) K(4) O(3) C(29) 166.7(4) . . . . yes O(8) K(4) O(5) C(12) 111.3(3) . . . . yes O(8) K(4) O(7) C(40) 128.0(4) . . . . yes O(8) C(49) C(5) C(7) 176.9(4) . . . . yes O(8) C(49) C(10) C(3) -176.9(4) . . . . yes O(9) K(3) K(3) O(9) -180.0 . . 2_655 2_655 yes O(9) K(3) S(3) C(9) 73.3(2) . . 2_655 2_655 yes O(9) K(3) S(3) C(10) 178.2(2) . . 2_655 2_655 yes O(9) K(3) S(5) C(2) -56.8(2) . . . . yes O(9) K(3) S(5) C(5) -161.1(2) . . . . yes O(9) K(3) O(3) C(29) 51.3(4) . . . . yes O(9) K(3) O(5) C(12) -22.6(3) . . 2_655 2_655 yes O(9) K(3) O(7) C(40) 75.3(4) . . . . yes O(9) K(3) O(8) C(49) -26.5(4) . . . . yes C(2) S(5) C(5) C(7) 68.7(4) . . . . yes C(2) S(5) C(5) C(49) -114.3(3) . . . . yes C(2) C(4) C(13) C(16) 3.6(6) . . . . yes C(2) C(8) C(23) C(16) 1.5(6) . . . . yes C(2) C(8) C(23) C(24) -178.5(4) . . . . yes C(3) C(6) C(7) C(5) 1.1(6) . . . . yes C(3) C(6) C(22) C(30) -60.0(5) . . . . yes C(3) C(6) C(22) C(33) 60.0(5) . . . . yes C(3) C(6) C(22) C(35) 179.0(4) . . . . yes C(3) C(10) S(3) C(9) 104.5(4) . . . . yes C(3) C(10) C(49) C(5) 3.1(6) . . . . yes C(4) C(2) S(5) C(5) -176.0(3) . . . . yes C(4) C(2) C(8) C(23) 0.6(7) . . . . yes C(4) C(13) S(1) C(11) 88.5(4) . . . . yes C(4) C(13) C(16) C(23) -1.7(7) . . . . yes C(5) S(5) C(2) C(8) 2.9(4) . . . . yes C(5) C(7) C(6) C(22) -177.8(4) . . . . yes C(6) C(3) C(10) C(49) -1.0(7) . . . . yes C(6) C(7) C(5) C(49) 1.0(6) . . . . yes C(7) C(5) C(49) C(10) -3.0(6) . . . . yes C(7) C(6) C(3) C(10) -1.1(6) . . . . yes C(7) C(6) C(22) C(30) 118.8(5) . . . . yes C(7) C(6) C(22) C(33) -121.1(5) . . . . yes C(7) C(6) C(22) C(35) -2.2(6) . . . . yes C(8) C(2) C(4) C(13) -3.0(6) . . . . yes C(8) C(23) C(16) C(13) -0.9(7) . . . . yes C(8) C(23) C(24) C(27) -121.4(5) . . . . yes C(8) C(23) C(24) C(28) -1.3(6) . . . . yes C(8) C(23) C(24) C(32) 119.0(5) . . . . yes C(9) S(3) C(10) C(49) -77.4(4) . . . . yes C(9) C(12) C(14) C(26) 0.3(6) . . . . yes C(9) C(17) C(25) C(26) 1.2(7) . . . . yes C(9) C(17) C(25) C(38) -175.9(5) . . . . yes C(10) S(3) C(9) C(12) 89.2(4) . . . . yes C(10) S(3) C(9) C(17) -90.1(4) . . . . yes C(10) C(3) C(6) C(22) 177.9(4) . . . . yes C(11) S(1) C(13) C(16) -96.3(4) . . . . yes C(11) C(18) C(19) C(15) -1.8(7) . . . . yes C(11) C(18) C(19) C(31) -178.7(5) . . . . yes C(11) C(20) C(48) C(15) 0.4(6) . . . . yes C(12) C(9) C(17) C(25) 1.4(7) . . . . yes C(12) C(14) S(4) C(48) -155.1(3) . . . 2_755 yes C(12) C(14) C(26) C(25) 2.3(7) . . . . yes C(13) S(1) C(11) C(18) 109.6(4) . . . . yes C(13) S(1) C(11) C(20) -75.5(4) . . . . yes C(13) C(16) C(23) C(24) 179.1(4) . . . . yes C(14) S(4) C(48) C(15) -115.8(4) . . 2_755 2_755 yes C(14) S(4) C(48) C(20) 65.2(4) . . 2_755 2_755 yes C(14) C(12) C(9) C(17) -2.1(6) . . . . yes C(14) C(26) C(25) C(17) -3.0(7) . . . . yes C(14) C(26) C(25) C(38) 174.2(5) . . . . yes C(15) C(19) C(31) C(36) 38.3(7) . . . . yes C(15) C(19) C(31) C(39) -82.1(7) . . . . yes C(15) C(19) C(31) C(41) 158.0(6) . . . . yes C(16) C(23) C(24) C(27) 58.6(6) . . . . yes C(16) C(23) C(24) C(28) 178.8(4) . . . . yes C(16) C(23) C(24) C(32) -60.9(5) . . . . yes C(17) C(25) C(38) C(37) -174.5(6) . . . . yes C(17) C(25) C(38) C(42) 63.0(7) . . . . yes C(17) C(25) C(38) C(43) -54.4(7) . . . . yes C(18) C(11) C(20) C(48) 0.1(7) . . . . yes C(18) C(19) C(15) C(48) 2.4(7) . . . . yes C(18) C(19) C(31) C(36) -144.9(5) . . . . yes C(18) C(19) C(31) C(39) 94.6(6) . . . . yes C(18) C(19) C(31) C(41) -25.3(8) . . . . yes C(19) C(15) C(48) C(20) -1.7(7) . . . . yes C(19) C(18) C(11) C(20) 0.6(7) . . . . yes C(26) C(14) S(4) C(48) 25.2(4) . . . 2_755 yes C(26) C(25) C(38) C(37) 8.5(9) . . . . yes C(26) C(25) C(38) C(42) -114.0(6) . . . . yes C(26) C(25) C(38) C(43) 128.6(6) . . . . yes C(31) C(19) C(15) C(48) 179.3(5) . . . . yes C(31) C(19) C(15) C(48) 179.3(5) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag K(3) S(3) 3.567(2) . 2_655 ? K(3) S(5) 3.403(2) . . ? K(3) O(3) 2.819(3) . . ? K(3) O(5) 2.713(3) . 2_655 ? K(3) O(7) 2.816(3) . . ? K(3) O(8) 2.880(3) . . ? K(3) O(9) 2.680(4) . . ? K(4) S(4) 3.446(2) . . ? K(4) O(1) 2.671(3) . 2_755 ? K(4) O(2) 2.740(4) . . ? K(4) O(3) 2.827(3) . . ? K(4) O(5) 3.078(3) . . ? K(4) O(7) 2.675(4) . . ? K(4) O(8) 2.954(3) . . ? K(4) O(1) 2.671(3) . 2_755 ? K(4) O(7) 2.675(4) . . ? K(4) O(2) 2.740(4) . . ? K(4) O(3) 2.827(3) . . ? K(4) O(8) 2.954(3) . . ? K(4) O(5) 3.078(3) . . ? K(4) C(12) 3.433(4) . . ? K(4) S(4) 3.446(2) . . ? K(4) O(4) 3.456(3) . 2_755 ? K(4) C(34) 3.509(7) . . ? K(4) C(40) 3.584(8) . . ? K(4) C(14) 3.593(4) . . ? S(5) O(2) 3.492(4) . . ? O(1) O(2) 3.414(4) . 2_755 ? O(1) C(34) 3.519(7) . 2_755 ? O(2) O(4) 2.631(4) . 2_755 ? O(2) O(7) 2.798(4) . 2_755 ? O(2) C(40) 3.417(7) . 2_755 ? O(2) C(5) 3.446(5) . . ? O(2) O(9) 3.463(5) . 2_755 ? O(4) C(34) 3.259(7) . 2_755 ? O(9) C(34) 3.563(7) . 2_755 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------