# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 'Fri Nov 12 21:38:22 2004' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_contact_author_name 'Prof Makoto Tadokoro' _publ_contact_author_address ; Department of Chemistry, Graduate School of Science Osaka City University Sugimoto 3-3-138 Sumiyoshi-ku Osaka 558-8585 JAPAN ; _publ_contact_author_email TADOKORO@SCI.OSAKA-CU.AC.JP _publ_section_title ; One-Dimensional Void-Space Arrays Constructed from Coordination Polymer with Bowl-Like Frameworks of Cavitands ; _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. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; loop_ _publ_author_name 'Makoto Tadokoro' 'Masayuki Kozaki' 'Shin Mizugaki' 'Keiji Okada' #------------------------------------------------------------------------------ data_master_file_afc7*.xtl _database_code_depnum_ccdc_archive 'CCDC 251793' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C102 H90 F12 N8 Mn O18 ' _chemical_formula_moiety ? _chemical_formula_weight 1998.79 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 13.689(4) _cell_length_b 44.935(6) _cell_length_c 16.354(4) _cell_angle_alpha 90 _cell_angle_beta 108.50(2) _cell_angle_gamma 90 _cell_volume 9539(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.3 _cell_measurement_theta_max 17.2 _cell_measurement_temperature 203.2 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.235 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.925 _exptl_absorpt_correction_T_max 0.999 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 16524 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 25.01 _diffrn_measured_fraction_theta_max 0.9671 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.9671 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 53 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.47 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 16269 _reflns_number_gt 5503 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0821 _refine_ls_wR_factor_ref 0.1217 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5503 _refine_ls_number_parameters 1034 _refine_ls_goodness_of_fit_ref 1.310 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00731|Fo|^2^]' _refine_ls_shift/su_max 0.0107 _refine_diff_density_max 1.27 _refine_diff_density_min -0.64 _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) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Mn Mn 0.337 0.728 ;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 Mn(1) Mn 0.8382(1) 0.19303(4) 0.7328(1) 0.0339(5) Uani 1.00 d . . . F(1) F 1.0685 0.2357 0.5425 0.0787 Uiso 0.50 d P . . F(2) F 1.0118 0.2373 0.5031 0.0694 Uiso 0.47 d P . . F(3) F 0.9175 0.2559 0.5158 0.1318 Uiso 0.65 d P . . F(4) F 0.9476 0.2680 0.5755 0.0792 Uiso 0.48 d P . . F(5) F 1.0349 0.2632 0.6359 0.0943 Uiso 0.45 d P . . F(6) F 1.0839 0.2492 0.6347 0.0784 Uiso 0.45 d P . . F(7) F 1.0157 0.1374 0.5183 0.0433 Uiso 0.30 d P . . F(8) F 0.9463 0.1350 0.4825 0.0662 Uiso 0.50 d P . . F(9) F 0.8886 0.1320 0.4797 0.0727 Uiso 0.25 d P . . F(10) F 0.8741 0.1129 0.5555 0.0766 Uiso 0.80 d P . . F(11) F 0.9483 0.1084 0.5995 0.2239 Uiso 0.30 d P . . F(12) F 1.0230 0.1179 0.6256 0.0606 Uiso 0.50 d P . . F(13) F 1.0464 0.1259 0.5879 0.1002 Uiso 0.35 d P . . F(14) F 0.7030 0.2724 0.8561 0.0831 Uiso 0.32 d P . . F(15) F 0.6464 0.2692 0.8076 0.0423 Uiso 0.36 d P . . F(16) F 0.5903 0.2562 0.7968 0.0841 Uiso 0.40 d P . . F(17) F 0.5720 0.2450 0.8737 0.0677 Uiso 0.40 d P . . F(18) F 0.6180 0.2406 0.9231 0.0748 Uiso 0.55 d P . . F(19) F 0.7162 0.2534 0.9450 0.2207 Uiso 0.37 d P . . F(20) F 0.7396 0.2628 0.9202 0.0921 Uiso 0.60 d P . . F(21) F 0.6190 0.1195 0.7758 0.0809 Uiso 0.30 d P . . F(22) F 0.6980 0.1138 0.8521 0.1380 Uiso 0.70 d P . . F(23) F 0.7015 0.1277 0.9160 0.2018 Uiso 0.40 d P . . F(24) F 0.6100 0.1345 0.8947 0.0659 Uiso 0.40 d P . . F(25) F 0.5549 0.1428 0.8563 0.0579 Uiso 0.40 d P . . F(26) F 0.5536 0.1368 0.7612 0.2234 Uiso 0.40 d P . . F(27) F 0.5850 0.1269 0.7465 0.0651 Uiso 0.40 d P . . O(1) O 1.3598(6) 0.1424(2) 1.5192(5) 0.033(2) Uani 1.00 d . . . O(2) O 1.1798(5) 0.1402(2) 1.4472(4) 0.029(2) Uani 1.00 d . . . O(3) O 0.9604(5) 0.1281(2) 1.1563(5) 0.031(2) Uani 1.00 d . . . O(4) O 0.9913(6) 0.1261(2) 1.0232(5) 0.033(2) Uani 1.00 d . . . O(5) O 1.2971(5) 0.1287(2) 0.9424(4) 0.030(2) Uani 1.00 d . . . O(6) O 1.4789(5) 0.1262(2) 1.0092(5) 0.034(2) Uani 1.00 d . . . O(7) O 1.6960(6) 0.1313(2) 1.3021(5) 0.033(2) Uani 1.00 d . . . O(8) O 1.6649(5) 0.1353(2) 1.4372(5) 0.033(2) Uani 1.00 d . . . O(9) O 0.9046(6) 0.2229(2) 0.6629(5) 0.046(3) Uani 1.00 d . . . O(10) O 0.8849(7) 0.1588(2) 0.6616(6) 0.050(3) Uani 1.00 d . . . O(11) O 0.7788(6) 0.2235(2) 0.8050(5) 0.041(3) Uani 1.00 d . . . O(12) O 0.7708(7) 0.1599(2) 0.7930(6) 0.049(3) Uani 1.00 d . . . O(13) O 1.321(1) 0.1862(2) 1.2927(8) 0.093(5) Uani 1.00 d . . . O(14) O 1.3500(9) 0.1879(2) 1.1683(7) 0.074(4) Uani 1.00 d . . . O(15) O 1.3743 0.0063 1.2455 0.097(4) Uiso 1.00 d . . . O(16) O 1.3907 -0.0414 1.2774 0.084(3) Uiso 1.00 d . . . O(17) O 1.3219 0.2509 1.3732 0.38(1) Uiso 1.00 d . . . O(18) O 1.2303 0.2921 1.2762 0.37(1) Uiso 1.00 d . . . N(1) N 1.5330(8) 0.2196(2) 1.5416(7) 0.044(3) Uani 1.00 d . . . N(2) N 1.6826(7) 0.1944(2) 1.6267(6) 0.035(3) Uani 1.00 d . . . N(3) N 1.0074(8) 0.2157(2) 1.3170(7) 0.048(4) Uani 1.00 d . . . N(4) N 0.8650(8) 0.1865(2) 1.3158(8) 0.055(4) Uani 1.00 d . . . N(5) N 0.9887(7) 0.1866(2) 0.8395(6) 0.037(3) Uani 1.00 d . . . N(6) N 1.1438(8) 0.2096(2) 0.9329(7) 0.055(4) Uani 1.00 d . . . N(7) N 1.7646(10) 0.1779(3) 1.0828(9) 0.072(5) Uani 1.00 d . . . N(8) N 1.6590(9) 0.2090(2) 1.1321(8) 0.059(4) Uani 1.00 d . . . C(1) C 1.5127(9) 0.1395(2) 1.4773(7) 0.031(4) Uani 1.00 d . . . C(2) C 1.5712(8) 0.1233(3) 1.4353(7) 0.029(3) Uani 1.00 d . . . C(3) C 1.5415(8) 0.0956(2) 1.3984(7) 0.026(3) Uani 1.00 d . . . C(4) C 1.4499(9) 0.0839(2) 1.4038(7) 0.032(3) Uani 1.00 d . . . C(5) C 1.3866(8) 0.0983(2) 1.4427(7) 0.027(3) Uani 1.00 d . . . C(6) C 1.4174(8) 0.1267(3) 1.4772(7) 0.029(3) Uani 1.00 d . . . C(7) C 1.2839(8) 0.0863(2) 1.4467(7) 0.026(3) Uani 1.00 d . . . C(8) C 1.2724(9) 0.1575(3) 1.4654(8) 0.036(4) Uani 1.00 d . . . C(9) C 1.1524(8) 0.1236(2) 1.3702(7) 0.029(3) Uani 1.00 d . . . C(10) C 1.0730(8) 0.1350(2) 1.3004(8) 0.031(3) Uani 1.00 d . . . C(11) C 1.0423(8) 0.1179(3) 1.2253(8) 0.031(4) Uani 1.00 d . . . C(12) C 1.0897(8) 0.0909(2) 1.2187(7) 0.026(3) Uani 1.00 d . . . C(13) C 1.1678(8) 0.0812(2) 1.2905(7) 0.028(3) Uani 1.00 d . . . C(14) C 1.1998(8) 0.0968(2) 1.3685(7) 0.027(3) Uani 1.00 d . . . C(15) C 1.0589(8) 0.0746(2) 1.1316(7) 0.030(3) Uani 1.00 d . . . C(16) C 0.9844(8) 0.1442(2) 1.0916(7) 0.030(3) Uani 1.00 d . . . C(17) C 1.0874(8) 0.1140(2) 1.0306(7) 0.029(3) Uani 1.00 d . . . C(18) C 1.1487(8) 0.1281(2) 0.9895(7) 0.027(3) Uani 1.00 d . . . C(19) C 1.2420(8) 0.1155(3) 0.9917(7) 0.033(4) Uani 1.00 d . . . C(20) C 1.2752(8) 0.0887(2) 1.0342(7) 0.028(3) Uani 1.00 d . . . C(21) C 1.2154(8) 0.0759(2) 1.0784(6) 0.024(3) Uani 1.00 d . . . C(22) C 1.1207(8) 0.0883(3) 1.0781(7) 0.030(3) Uani 1.00 d . . . C(23) C 1.3778(8) 0.0747(2) 1.0349(7) 0.025(3) Uani 1.00 d . . . C(24) C 1.3893(9) 0.1447(3) 0.9874(8) 0.038(4) Uani 1.00 d . . . C(25) C 1.5100(8) 0.1142(2) 1.0914(7) 0.030(3) Uani 1.00 d . . . C(26) C 1.5872(8) 0.1289(2) 1.1554(7) 0.029(3) Uani 1.00 d . . . C(27) C 1.6164(8) 0.1167(2) 1.2387(7) 0.028(3) Uani 1.00 d . . . C(28) C 1.5720(8) 0.0907(2) 1.2595(7) 0.027(3) Uani 1.00 d . . . C(29) C 1.4956(8) 0.0767(2) 1.1915(7) 0.028(3) Uani 1.00 d . . . C(30) C 1.4623(8) 0.0885(3) 1.1081(7) 0.027(3) Uani 1.00 d . . . C(31) C 1.6064(8) 0.0796(2) 1.3530(7) 0.026(3) Uani 1.00 d . . . C(32) C 1.6675(9) 0.1499(2) 1.3612(8) 0.036(4) Uani 1.00 d . . . C(33) C 1.5507(8) 0.1677(2) 1.5207(7) 0.030(3) Uani 1.00 d . . . C(34) C 1.4981(9) 0.1944(3) 1.5009(7) 0.038(4) Uani 1.00 d . . . C(35) C 1.6235(9) 0.2184(3) 1.6025(8) 0.038(4) Uani 1.00 d . . . C(36) C 1.6446(9) 0.1691(3) 1.5849(8) 0.037(4) Uani 1.00 d . . . C(37) C 1.0167(8) 0.1626(3) 1.3063(8) 0.033(4) Uani 1.00 d . . . C(38) C 1.0604(9) 0.1899(3) 1.3114(8) 0.039(4) Uani 1.00 d . . . C(39) C 0.9141(10) 0.2124(3) 1.3196(10) 0.053(5) Uani 1.00 d . . . C(40) C 0.9168(9) 0.1622(3) 1.3083(8) 0.041(4) Uani 1.00 d . . . C(41) C 1.1123(9) 0.1570(2) 0.9428(7) 0.031(3) Uani 1.00 d . . . C(42) C 1.0199(9) 0.1604(3) 0.8782(8) 0.039(4) Uani 1.00 d . . . C(43) C 1.0540(10) 0.2098(3) 0.8697(9) 0.047(4) Uani 1.00 d . . . C(44) C 1.1721(9) 0.1827(3) 0.9679(8) 0.042(4) Uani 1.00 d . . . C(45) C 1.6383(8) 0.1561(3) 1.1362(7) 0.031(4) Uani 1.00 d . . . C(46) C 1.717(1) 0.1541(3) 1.1015(10) 0.056(5) Uani 1.00 d . . . C(47) C 1.732(1) 0.2039(3) 1.1025(9) 0.051(5) Uani 1.00 d . . . C(48) C 1.613(1) 0.1840(3) 1.1499(10) 0.054(5) Uani 1.00 d . . . C(49) C 1.2840(8) 0.0522(2) 1.4610(7) 0.030(3) Uani 1.00 d . . . C(50) C 1.3570(9) 0.0441(2) 1.5514(8) 0.034(4) Uani 1.00 d . . . C(51) C 1.3253(9) 0.0573(3) 1.6236(8) 0.037(4) Uani 1.00 d . . . C(52) C 1.382(1) 0.0808(3) 1.6705(9) 0.050(4) Uani 1.00 d . . . C(53) C 1.355(1) 0.0933(3) 1.7384(10) 0.064(5) Uani 1.00 d . . . C(54) C 1.271(1) 0.0822(4) 1.7593(9) 0.067(5) Uani 1.00 d . . . C(55) C 1.214(1) 0.0599(3) 1.7120(9) 0.059(5) Uani 1.00 d . . . C(56) C 1.2410(10) 0.0475(3) 1.6427(8) 0.044(4) Uani 1.00 d . . . C(57) C 1.0679(9) 0.0407(2) 1.1402(7) 0.033(4) Uani 1.00 d . . . C(58) C 0.9960(9) 0.0273(3) 1.1857(7) 0.036(4) Uani 1.00 d . . . C(59) C 1.0104(8) -0.0059(3) 1.1991(8) 0.035(4) Uani 1.00 d . . . C(60) C 1.041(1) -0.0180(3) 1.2815(9) 0.051(5) Uani 1.00 d . . . C(61) C 1.056(1) -0.0484(3) 1.2950(10) 0.063(5) Uani 1.00 d . . . C(62) C 1.039(1) -0.0675(3) 1.225(1) 0.060(5) Uani 1.00 d . . . C(63) C 1.008(1) -0.0558(3) 1.1425(8) 0.054(5) Uani 1.00 d . . . C(64) C 0.995(1) -0.0256(3) 1.1275(8) 0.051(4) Uani 1.00 d . . . C(65) C 1.3735(9) 0.0405(3) 1.0366(7) 0.036(4) Uani 1.00 d . . . C(66) C 1.2934(9) 0.0273(3) 0.9578(7) 0.036(4) Uani 1.00 d . . . C(67) C 1.2772(9) -0.0053(3) 0.9650(7) 0.035(4) Uani 1.00 d . . . C(68) C 1.2297(9) -0.0163(3) 1.0218(7) 0.036(4) Uani 1.00 d . . . C(69) C 1.216(1) -0.0466(3) 1.0307(9) 0.052(5) Uani 1.00 d . . . C(70) C 1.250(1) -0.0667(3) 0.9827(10) 0.062(5) Uani 1.00 d . . . C(71) C 1.298(1) -0.0562(3) 0.9270(10) 0.062(5) Uani 1.00 d . . . C(72) C 1.3141(9) -0.0258(3) 0.9193(8) 0.041(4) Uani 1.00 d . . . C(73) C 1.6072(8) 0.0454(2) 1.3607(7) 0.027(3) Uani 1.00 d . . . C(74) C 1.6842(8) 0.0312(2) 1.3228(7) 0.031(3) Uani 1.00 d . . . C(75) C 1.7954(9) 0.0410(2) 1.3684(8) 0.034(4) Uani 1.00 d . . . C(76) C 1.8436(9) 0.0617(3) 1.3318(8) 0.039(4) Uani 1.00 d . . . C(77) C 1.941(1) 0.0715(3) 1.3733(10) 0.050(5) Uani 1.00 d . . . C(78) C 1.9942(10) 0.0602(3) 1.4541(9) 0.051(5) Uani 1.00 d . . . C(79) C 1.9495(10) 0.0386(3) 1.4887(8) 0.043(4) Uani 1.00 d . . . C(80) C 1.8513(9) 0.0294(3) 1.4497(8) 0.035(4) Uani 1.00 d . . . C(81) C 0.947(1) 0.2159(3) 0.6093(9) 0.050(5) Uani 1.00 d . . . C(82) C 0.960(1) 0.1882(3) 0.5770(8) 0.058(5) Uani 1.00 d . . . C(83) C 0.926(1) 0.1618(3) 0.6034(8) 0.047(4) Uani 1.00 d . . . C(84) C 0.9947 0.2429 0.5762 0.067(4) Uiso 1.00 d . . . C(85) C 0.9499 0.1328 0.5641 0.072(5) Uiso 1.00 d . . . C(86) C 0.7073(10) 0.2190(3) 0.8354(8) 0.045(4) Uani 1.00 d . . . C(87) C 0.665(1) 0.1908(4) 0.8452(9) 0.063(5) Uani 1.00 d . . . C(88) C 0.700(1) 0.1640(3) 0.8208(9) 0.057(5) Uani 1.00 d . . . C(89) C 0.6625 0.2472 0.8637 0.081(5) Uiso 1.00 d . . . C(90) C 0.6388 0.1370 0.8307 0.131(8) Uiso 1.00 d . . . C(91) C 1.333(1) 0.1402(3) 1.2244(9) 0.057(5) Uani 1.00 d . . . C(92) C 1.334(1) 0.1734(4) 1.2309(9) 0.055(5) Uani 1.00 d . . . C(93) C 1.342(2) 0.2224(5) 1.170(2) 0.14(1) Uani 1.00 d . . . C(94) C 1.361(2) 0.2358(6) 1.103(2) 0.18(1) Uani 1.00 d . . . C(95) C 1.4798 -0.0239 1.1838 0.083(5) Uiso 1.00 d . . . C(96) C 1.4106 -0.0164 1.2369 0.077(5) Uiso 1.00 d . . . C(97) C 1.3549 -0.0408 1.3277 0.154(9) Uiso 1.00 d . . . C(98) C 1.3213 -0.0686 1.3743 0.094(6) Uiso 1.00 d . . . C(99) C 1.3910 0.3025 1.3528 0.147(9) Uiso 1.00 d . . . C(100) C 1.3245 0.2819 1.3438 0.393(9) Uiso 1.00 d . . . C(101) C 1.2197 0.3302 1.2456 0.170(10) Uiso 1.00 d . . . C(102) C 1.2443 0.3331 1.1621 0.32(1) Uiso 1.00 d . . . H(1) H 1.4259 0.0651 1.3779 0.0333 Uiso 1.00 calc . . . H(2) H 1.2728 0.0949 1.4967 0.0358 Uiso 1.00 calc . . . H(3) H 1.2654 0.1766 1.4910 0.0393 Uiso 1.00 calc . . . H(4) H 1.2848 0.1623 1.4111 0.0393 Uiso 1.00 calc . . . H(5) H 1.2017 0.0625 1.2882 0.0389 Uiso 1.00 calc . . . H(6) H 0.9852 0.0785 1.0999 0.0345 Uiso 1.00 calc . . . H(7) H 1.0506 0.1547 1.1158 0.0409 Uiso 1.00 calc . . . H(8) H 0.9347 0.1602 1.0678 0.0409 Uiso 1.00 calc . . . H(9) H 1.2418 0.0586 1.1132 0.0276 Uiso 1.00 calc . . . H(10) H 1.3887 0.0798 0.9806 0.0305 Uiso 1.00 calc . . . H(11) H 1.3817 0.1529 1.0389 0.0469 Uiso 1.00 calc . . . H(12) H 1.3966 0.1607 0.9513 0.0469 Uiso 1.00 calc . . . H(13) H 1.4677 0.0578 1.1991 0.0346 Uiso 1.00 calc . . . H(14) H 1.6795 0.0853 1.3812 0.0333 Uiso 1.00 calc . . . H(15) H 1.7156 0.1667 1.3790 0.0433 Uiso 1.00 calc . . . H(16) H 1.6006 0.1588 1.3349 0.0433 Uiso 1.00 calc . . . H(17) H 1.4301 0.1935 1.4544 0.0419 Uiso 1.00 calc . . . H(18) H 1.6503 0.2379 1.6336 0.0465 Uiso 1.00 calc . . . H(19) H 1.6837 0.1498 1.6012 0.0450 Uiso 1.00 calc . . . H(20) H 1.1309 0.1917 1.3076 0.0488 Uiso 1.00 calc . . . H(21) H 0.8731 0.2304 1.3225 0.0593 Uiso 1.00 calc . . . H(22) H 0.8793 0.1428 1.3052 0.0512 Uiso 1.00 calc . . . H(23) H 0.9755 0.1428 0.8577 0.0412 Uiso 1.00 calc . . . H(24) H 1.0303 0.2294 0.8420 0.0563 Uiso 1.00 calc . . . H(25) H 1.2377 0.1808 1.0169 0.0657 Uiso 1.00 calc . . . H(26) H 1.7424 0.1336 1.0920 0.0609 Uiso 1.00 calc . . . H(27) H 1.7708 0.2216 1.0907 0.0706 Uiso 1.00 calc . . . H(28) H 1.5505 0.1863 1.1661 0.0671 Uiso 1.00 calc . . . H(29) H 1.3041 0.0414 1.4169 0.0359 Uiso 1.00 calc . . . H(30) H 1.2167 0.0446 1.4577 0.0359 Uiso 1.00 calc . . . H(31) H 1.4253 0.0506 1.5509 0.0372 Uiso 1.00 calc . . . H(32) H 1.3611 0.0226 1.5554 0.0372 Uiso 1.00 calc . . . H(33) H 1.4434 0.0884 1.6548 0.0675 Uiso 1.00 calc . . . H(34) H 1.3991 0.1094 1.7731 0.0807 Uiso 1.00 calc . . . H(35) H 1.2518 0.0932 1.8055 0.0737 Uiso 1.00 calc . . . H(36) H 1.1516 0.0524 1.7254 0.0691 Uiso 1.00 calc . . . H(37) H 1.1979 0.0310 1.6043 0.0547 Uiso 1.00 calc . . . H(38) H 1.1373 0.0356 1.1695 0.0369 Uiso 1.00 calc . . . H(39) H 1.0529 0.0318 1.0808 0.0369 Uiso 1.00 calc . . . H(40) H 1.0043 0.0366 1.2384 0.0547 Uiso 1.00 calc . . . H(41) H 0.9221 0.0310 1.1494 0.0547 Uiso 1.00 calc . . . H(42) H 1.0511 -0.0049 1.3296 0.0560 Uiso 1.00 calc . . . H(43) H 1.0854 -0.0572 1.3562 0.0811 Uiso 1.00 calc . . . H(44) H 1.0509 -0.0890 1.2324 0.0651 Uiso 1.00 calc . . . H(45) H 0.9897 -0.0691 1.0895 0.0708 Uiso 1.00 calc . . . H(46) H 0.9719 -0.0164 1.0655 0.0728 Uiso 1.00 calc . . . H(47) H 1.3609 0.0338 1.0881 0.0328 Uiso 1.00 calc . . . H(48) H 1.4411 0.0322 1.0392 0.0328 Uiso 1.00 calc . . . H(49) H 1.2298 0.0377 0.9527 0.0381 Uiso 1.00 calc . . . H(50) H 1.3130 0.0318 0.9087 0.0381 Uiso 1.00 calc . . . H(51) H 1.2038 -0.0022 1.0553 0.0489 Uiso 1.00 calc . . . H(52) H 1.1801 -0.0541 1.0700 0.0684 Uiso 1.00 calc . . . H(53) H 1.2381 -0.0890 0.9846 0.0733 Uiso 1.00 calc . . . H(54) H 1.3267 -0.0700 0.8929 0.0603 Uiso 1.00 calc . . . H(55) H 1.3525 -0.0192 0.8806 0.0484 Uiso 1.00 calc . . . H(56) H 1.5380 0.0380 1.3345 0.0417 Uiso 1.00 calc . . . H(57) H 1.6246 0.0396 1.4227 0.0417 Uiso 1.00 calc . . . H(58) H 1.6636 0.0378 1.2638 0.0435 Uiso 1.00 calc . . . H(59) H 1.6783 0.0104 1.3243 0.0435 Uiso 1.00 calc . . . H(60) H 1.8075 0.0703 1.2749 0.0495 Uiso 1.00 calc . . . H(61) H 1.9731 0.0869 1.3480 0.0551 Uiso 1.00 calc . . . H(62) H 2.0656 0.0663 1.4855 0.0548 Uiso 1.00 calc . . . H(63) H 1.9897 0.0300 1.5447 0.0574 Uiso 1.00 calc . . . H(64) H 1.8185 0.0145 1.4770 0.0432 Uiso 1.00 calc . . . H(65) H 0.9882 0.1872 0.5272 0.0728 Uiso 1.00 calc . . . H(66) H 0.5991 0.1924 0.8659 0.0846 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 Mn(1) 0.034(1) 0.031(1) 0.034(1) -0.0001(9) 0.0081(8) 0.0005(9) O(1) 0.037(5) 0.032(5) 0.034(5) 0.002(4) 0.014(4) -0.004(4) O(2) 0.027(4) 0.032(5) 0.026(4) -0.001(3) 0.003(3) -0.005(4) O(3) 0.026(4) 0.033(5) 0.031(5) 0.005(3) 0.006(4) 0.010(4) O(4) 0.036(5) 0.031(5) 0.032(5) 0.007(4) 0.010(4) 0.006(4) O(5) 0.034(4) 0.034(5) 0.023(4) -0.005(4) 0.012(4) 0.007(4) O(6) 0.028(4) 0.037(5) 0.035(5) -0.005(4) 0.009(4) 0.002(4) O(7) 0.033(4) 0.024(5) 0.040(5) 0.000(3) 0.011(4) -0.001(4) O(8) 0.025(4) 0.043(5) 0.026(5) -0.009(4) 0.003(3) -0.001(4) O(9) 0.052(6) 0.045(6) 0.039(6) -0.003(4) 0.012(4) 0.002(4) O(10) 0.052(6) 0.051(6) 0.048(6) 0.005(4) 0.019(5) -0.004(5) O(11) 0.036(5) 0.041(5) 0.048(6) -0.006(4) 0.015(4) -0.001(4) O(12) 0.049(6) 0.044(6) 0.052(6) 0.000(4) 0.016(5) -0.001(5) O(13) 0.16(1) 0.058(8) 0.074(9) -0.005(7) 0.061(9) -0.010(6) O(14) 0.121(10) 0.056(8) 0.059(7) -0.008(6) 0.047(7) 0.009(6) N(1) 0.056(7) 0.022(6) 0.047(7) 0.001(5) 0.006(6) -0.004(5) N(2) 0.040(6) 0.025(6) 0.037(6) -0.005(5) 0.007(5) -0.010(5) N(3) 0.050(7) 0.018(6) 0.075(8) 0.000(5) 0.019(6) -0.011(5) N(4) 0.047(7) 0.045(8) 0.079(9) 0.021(6) 0.029(6) 0.005(6) N(5) 0.035(6) 0.035(7) 0.034(6) 0.007(5) 0.002(5) 0.004(5) N(6) 0.040(7) 0.033(7) 0.071(8) -0.001(5) -0.011(6) 0.007(6) N(7) 0.076(9) 0.046(8) 0.13(1) -0.005(7) 0.079(9) 0.015(8) N(8) 0.057(8) 0.037(7) 0.10(1) 0.003(6) 0.046(8) 0.004(7) C(1) 0.044(7) 0.028(7) 0.024(6) 0.000(6) 0.012(5) -0.003(5) C(2) 0.024(6) 0.031(7) 0.028(7) -0.007(5) 0.005(5) -0.006(5) C(3) 0.032(7) 0.019(7) 0.026(7) 0.003(5) 0.010(5) 0.000(5) C(4) 0.035(7) 0.026(7) 0.034(7) -0.002(5) 0.009(5) 0.004(5) C(5) 0.034(7) 0.022(7) 0.023(6) 0.009(5) 0.005(5) -0.001(5) C(6) 0.035(7) 0.033(7) 0.022(6) 0.001(5) 0.011(5) -0.004(5) C(7) 0.018(6) 0.032(7) 0.029(7) -0.005(5) 0.009(5) -0.001(5) C(8) 0.034(7) 0.025(7) 0.046(8) 0.013(5) 0.009(6) 0.002(6) C(9) 0.034(7) 0.029(7) 0.024(6) -0.012(5) 0.010(5) -0.005(5) C(10) 0.027(6) 0.027(7) 0.037(7) -0.006(5) 0.008(5) 0.000(6) C(11) 0.020(6) 0.037(8) 0.038(8) 0.003(5) 0.010(5) 0.004(6) C(12) 0.025(6) 0.034(7) 0.024(6) 0.002(5) 0.015(5) 0.001(5) C(13) 0.027(6) 0.017(6) 0.046(8) 0.003(5) 0.018(6) 0.005(5) C(14) 0.022(6) 0.029(7) 0.032(7) -0.002(5) 0.011(5) 0.001(6) C(15) 0.030(7) 0.031(7) 0.027(7) -0.003(5) 0.006(5) 0.002(5) C(16) 0.042(7) 0.017(6) 0.033(7) 0.010(5) 0.018(6) 0.006(5) C(17) 0.031(7) 0.028(7) 0.025(7) 0.001(5) 0.004(5) -0.008(5) C(18) 0.026(6) 0.026(7) 0.032(7) 0.003(5) 0.013(5) -0.004(5) C(19) 0.026(6) 0.034(8) 0.031(7) -0.004(5) -0.003(5) 0.009(6) C(20) 0.021(6) 0.030(7) 0.034(7) 0.007(5) 0.010(5) 0.012(6) C(21) 0.026(6) 0.025(6) 0.017(6) -0.002(5) 0.001(5) 0.000(5) C(22) 0.037(7) 0.035(7) 0.015(6) -0.001(5) 0.002(5) -0.001(5) C(23) 0.040(7) 0.013(6) 0.024(6) -0.005(5) 0.014(5) -0.008(5) C(24) 0.034(7) 0.023(7) 0.054(9) 0.005(5) 0.013(6) 0.015(6) C(25) 0.031(7) 0.031(7) 0.033(7) 0.007(5) 0.018(5) 0.011(6) C(26) 0.024(6) 0.028(7) 0.036(7) 0.006(5) 0.013(5) -0.003(6) C(27) 0.024(6) 0.029(7) 0.030(7) 0.010(5) 0.007(5) 0.009(6) C(28) 0.027(6) 0.033(7) 0.021(6) -0.006(5) 0.008(5) -0.003(5) C(29) 0.029(6) 0.015(6) 0.039(8) 0.001(5) 0.011(5) -0.001(5) C(30) 0.023(6) 0.034(7) 0.023(6) 0.007(5) 0.005(5) 0.004(5) C(31) 0.025(6) 0.028(7) 0.026(6) -0.002(5) 0.009(5) 0.001(5) C(32) 0.037(7) 0.027(7) 0.048(8) -0.001(5) 0.017(6) -0.002(6) C(33) 0.025(6) 0.026(7) 0.039(8) 0.003(5) 0.011(5) -0.004(6) C(34) 0.047(7) 0.041(8) 0.017(6) -0.003(6) -0.002(5) 0.009(6) C(35) 0.035(7) 0.027(7) 0.041(8) 0.003(6) -0.003(6) -0.005(6) C(36) 0.046(8) 0.037(8) 0.031(7) 0.008(6) 0.016(6) 0.004(6) C(37) 0.025(6) 0.027(7) 0.048(8) -0.005(5) 0.012(6) -0.010(6) C(38) 0.042(7) 0.026(7) 0.049(8) 0.003(6) 0.014(6) 0.000(6) C(39) 0.034(8) 0.021(8) 0.10(1) 0.007(6) 0.020(8) -0.005(7) C(40) 0.035(7) 0.029(8) 0.064(9) 0.002(6) 0.024(7) -0.007(6) C(41) 0.035(7) 0.025(7) 0.030(7) 0.000(5) 0.009(5) -0.003(6) C(42) 0.044(8) 0.031(7) 0.035(8) 0.009(6) 0.005(6) 0.008(6) C(43) 0.046(8) 0.029(8) 0.065(10) 0.010(6) 0.015(7) 0.023(7) C(44) 0.035(7) 0.028(7) 0.051(9) 0.007(6) -0.004(6) 0.003(6) C(45) 0.030(7) 0.027(7) 0.037(7) -0.004(5) 0.010(5) 0.005(6) C(46) 0.061(9) 0.031(8) 0.09(1) 0.005(7) 0.048(9) 0.005(8) C(47) 0.055(9) 0.026(8) 0.08(1) -0.005(7) 0.023(8) 0.022(7) C(48) 0.053(8) 0.038(9) 0.09(1) -0.001(7) 0.058(9) 0.009(8) C(49) 0.033(7) 0.025(7) 0.036(7) -0.002(5) 0.016(5) 0.003(5) C(50) 0.046(7) 0.021(7) 0.039(8) 0.003(5) 0.021(6) 0.007(6) C(51) 0.039(7) 0.030(7) 0.033(8) -0.001(6) -0.001(6) 0.008(6) C(52) 0.057(9) 0.049(9) 0.039(9) -0.005(7) 0.008(7) 0.009(7) C(53) 0.08(1) 0.049(10) 0.06(1) -0.017(8) 0.006(9) -0.002(8) C(54) 0.08(1) 0.07(1) 0.043(10) 0.009(9) 0.004(8) -0.018(8) C(55) 0.045(9) 0.08(1) 0.055(10) 0.000(8) 0.021(7) -0.010(9) C(56) 0.046(8) 0.039(8) 0.047(8) 0.012(6) 0.016(7) -0.003(6) C(57) 0.041(7) 0.030(7) 0.031(7) 0.005(5) 0.015(6) 0.007(6) C(58) 0.039(7) 0.038(8) 0.030(7) -0.007(6) 0.011(6) -0.009(6) C(59) 0.021(6) 0.048(8) 0.041(8) -0.004(5) 0.016(6) 0.003(6) C(60) 0.07(1) 0.037(8) 0.046(9) 0.003(7) 0.025(8) -0.003(7) C(61) 0.09(1) 0.05(1) 0.06(1) 0.007(8) 0.039(9) 0.012(8) C(62) 0.07(1) 0.039(9) 0.07(1) 0.010(8) 0.029(9) 0.010(8) C(63) 0.08(1) 0.038(9) 0.032(8) -0.009(7) -0.003(7) -0.019(7) C(64) 0.070(10) 0.036(9) 0.040(8) -0.008(7) 0.007(7) -0.010(7) C(65) 0.043(8) 0.029(7) 0.037(8) 0.000(6) 0.015(6) 0.003(6) C(66) 0.055(8) 0.025(7) 0.033(7) -0.011(6) 0.020(6) -0.004(6) C(67) 0.041(7) 0.029(7) 0.028(7) -0.001(5) 0.003(6) 0.002(6) C(68) 0.048(8) 0.031(8) 0.024(7) 0.005(6) 0.006(6) -0.010(5) C(69) 0.059(9) 0.036(9) 0.07(1) -0.015(7) 0.030(8) -0.002(8) C(70) 0.08(1) 0.044(10) 0.048(10) -0.004(8) 0.008(9) 0.009(8) C(71) 0.063(10) 0.045(10) 0.07(1) 0.013(8) 0.004(8) -0.030(8) C(72) 0.037(7) 0.043(9) 0.041(8) 0.003(6) 0.010(6) -0.018(7) C(73) 0.031(6) 0.019(6) 0.030(7) -0.001(5) 0.007(5) 0.001(5) C(74) 0.033(7) 0.033(7) 0.028(7) 0.008(5) 0.009(5) 0.004(5) C(75) 0.054(8) 0.014(6) 0.045(8) 0.005(5) 0.028(7) 0.003(6) C(76) 0.044(8) 0.033(8) 0.043(8) 0.004(6) 0.020(6) 0.010(6) C(77) 0.046(9) 0.039(9) 0.07(1) -0.003(6) 0.031(8) 0.009(7) C(78) 0.043(8) 0.052(10) 0.056(10) 0.001(7) 0.014(7) -0.011(8) C(79) 0.048(9) 0.036(8) 0.044(8) 0.010(6) 0.015(7) 0.005(6) C(80) 0.040(8) 0.039(8) 0.031(7) -0.002(6) 0.018(6) 0.003(6) C(81) 0.062(9) 0.053(10) 0.036(8) 0.002(7) 0.015(7) -0.008(7) C(82) 0.09(1) 0.05(1) 0.039(9) 0.012(8) 0.042(8) 0.005(7) C(83) 0.067(10) 0.039(9) 0.030(8) 0.008(7) 0.008(7) -0.002(6) C(86) 0.035(7) 0.07(1) 0.035(8) -0.003(7) 0.014(6) -0.009(7) C(87) 0.08(1) 0.07(1) 0.06(1) -0.027(9) 0.045(9) -0.001(9) C(88) 0.08(1) 0.039(9) 0.049(10) -0.029(8) 0.019(9) -0.001(7) C(91) 0.063(9) 0.031(8) 0.07(1) -0.002(7) 0.011(8) 0.014(8) C(92) 0.069(10) 0.07(1) 0.021(7) 0.001(9) 0.004(6) -0.005(8) C(93) 0.27(3) 0.06(2) 0.13(2) 0.00(2) 0.10(2) -0.01(1) C(94) 0.24(3) 0.19(3) 0.12(2) -0.10(2) 0.07(2) 0.03(2) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _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 Mn(1) O(9) 2.142(8) . . yes Mn(1) O(10) 2.143(9) . . yes Mn(1) O(11) 2.130(8) . . yes Mn(1) O(12) 2.148(9) . . yes Mn(1) N(2) 2.282(10) . 1_454 yes Mn(1) N(5) 2.257(9) . . yes F(1) F(2) 0.8400(2) . . yes F(1) F(6) 1.575 . . yes F(1) C(84) 1.3342(3) . . yes F(2) F(3) 1.6041(3) . . yes F(2) C(84) 1.313 . . yes F(3) F(4) 1.079 . . yes F(3) C(84) 1.3303(2) . . yes F(4) F(5) 1.3047(2) . . yes F(4) C(84) 1.2990(1) . . yes F(5) F(6) 0.9260(2) . . yes F(5) C(84) 1.323 . . yes F(6) C(84) 1.3211(3) . . yes F(7) F(8) 0.9507(2) . . yes F(7) F(9) 1.6688(5) . . yes F(7) F(13) 1.198 . . yes F(7) C(85) 1.3584(2) . . yes F(8) F(9) 0.7871(2) . . yes F(8) C(85) 1.324 . . yes F(9) F(10) 1.571 . . yes F(9) C(85) 1.3701(1) . . yes F(10) F(11) 1.0614(2) . . yes F(10) C(85) 1.3417(2) . . yes F(11) F(12) 1.0665(3) . . yes F(11) F(13) 1.6214(4) . . yes F(11) C(85) 1.246 . . yes F(12) F(13) 0.8584(1) . . yes F(12) C(85) 1.3498(2) . . yes F(13) C(85) 1.2917(4) . . yes F(14) F(15) 0.9261(1) . . yes F(14) F(16) 1.7021(3) . . yes F(14) F(19) 1.646 . . yes F(14) F(20) 1.097 . . yes F(14) C(89) 1.2857(1) . . yes F(15) F(16) 0.9362(2) . . yes F(15) C(89) 1.321 . . yes F(16) F(17) 1.449 . . yes F(16) C(89) 1.2864(2) . . yes F(17) F(18) 0.8750(1) . . yes F(17) C(89) 1.3040(4) . . yes F(18) F(19) 1.3996(4) . . yes F(18) C(89) 1.3325(1) . . yes F(19) F(20) 0.7262(1) . . yes F(19) C(89) 1.3289(1) . . yes F(20) C(89) 1.3573(2) . . yes F(21) F(22) 1.3912(2) . . yes F(21) F(26) 1.1523(2) . . yes F(21) F(27) 0.6452(1) . . yes F(21) C(90) 1.159 . . yes F(22) F(23) 1.204 . . yes F(22) C(90) 1.2977(1) . . yes F(23) F(24) 1.2281(4) . . yes F(23) C(90) 1.4496(1) . . yes F(24) F(25) 0.8946(1) . . yes F(24) C(90) 1.2368(1) . . yes F(25) F(26) 1.573 . . yes F(25) C(90) 1.3661(3) . . yes F(26) F(27) 0.7115(1) . . yes F(26) C(90) 1.3460(2) . . yes F(27) C(90) 1.414 . . yes O(1) C(6) 1.39(1) . . yes O(1) C(8) 1.41(1) . . yes O(2) C(8) 1.44(1) . . yes O(2) C(9) 1.41(1) . . yes O(3) C(11) 1.39(1) . . yes O(3) C(16) 1.40(1) . . yes O(4) C(16) 1.41(1) . . yes O(4) C(17) 1.39(1) . . yes O(5) C(19) 1.40(1) . . yes O(5) C(24) 1.44(1) . . yes O(6) C(24) 1.43(1) . . yes O(6) C(25) 1.39(1) . . yes O(7) C(27) 1.41(1) . . yes O(7) C(32) 1.42(1) . . yes O(8) C(2) 1.38(1) . . yes O(8) C(32) 1.42(1) . . yes O(9) C(81) 1.24(1) . . yes O(10) C(83) 1.26(1) . . yes O(11) C(86) 1.25(1) . . yes O(12) C(88) 1.21(2) . . yes O(13) C(92) 1.22(2) . . yes O(14) C(92) 1.29(2) . . yes O(14) C(93) 1.56(2) . . yes O(15) C(96) 1.1653(1) . . yes O(16) C(96) 1.374 . . yes O(16) C(97) 1.0838(1) . . yes O(17) C(100) 1.477 . . yes O(18) C(100) 1.4817(3) . . yes O(18) C(101) 1.774 . . yes N(1) C(34) 1.33(1) . . yes N(1) C(35) 1.32(1) . . yes N(2) C(35) 1.33(1) . . yes N(2) C(36) 1.34(1) . . yes N(3) C(38) 1.39(1) . . yes N(3) C(39) 1.30(2) . . yes N(4) C(39) 1.33(2) . . yes N(4) C(40) 1.33(1) . . yes N(5) C(42) 1.34(1) . . yes N(5) C(43) 1.36(1) . . yes N(6) C(43) 1.33(2) . . yes N(6) C(44) 1.34(1) . . yes N(7) C(46) 1.34(2) . . yes N(7) C(47) 1.33(2) . . yes N(8) C(47) 1.26(2) . . yes N(8) C(48) 1.36(1) . . yes C(1) C(2) 1.41(1) . . yes C(1) C(6) 1.42(2) . . yes C(1) C(33) 1.47(1) . . yes C(2) C(3) 1.39(1) . . yes C(3) C(4) 1.39(1) . . yes C(3) C(31) 1.51(1) . . yes C(4) C(5) 1.39(1) . . yes C(4) H(1) 0.958 . . no C(5) C(6) 1.41(1) . . yes C(5) C(7) 1.53(1) . . yes C(7) C(14) 1.50(1) . . yes C(7) C(49) 1.55(1) . . yes C(7) H(2) 0.957 . . no C(8) H(3) 0.970 . . no C(8) H(4) 0.979 . . no C(9) C(10) 1.40(1) . . yes C(9) C(14) 1.37(1) . . yes C(10) C(11) 1.40(2) . . yes C(10) C(37) 1.48(1) . . yes C(11) C(12) 1.39(1) . . yes C(12) C(13) 1.38(1) . . yes C(12) C(15) 1.54(1) . . yes C(13) C(14) 1.40(1) . . yes C(13) H(5) 0.966 . . no C(15) C(22) 1.53(2) . . yes C(15) C(57) 1.53(2) . . yes C(15) H(6) 0.993 . . no C(16) H(7) 0.986 . . no C(16) H(8) 0.979 . . no C(17) C(18) 1.39(2) . . yes C(17) C(22) 1.38(1) . . yes C(18) C(19) 1.39(1) . . yes C(18) C(41) 1.51(1) . . yes C(19) C(20) 1.39(1) . . yes C(20) C(21) 1.38(1) . . yes C(20) C(23) 1.54(1) . . yes C(21) C(22) 1.41(1) . . yes C(21) H(9) 0.965 . . no C(23) C(30) 1.51(1) . . yes C(23) C(65) 1.54(1) . . yes C(23) H(10) 0.974 . . no C(24) H(11) 0.955 . . no C(24) H(12) 0.953 . . no C(25) C(26) 1.40(1) . . yes C(25) C(30) 1.39(1) . . yes C(26) C(27) 1.40(1) . . yes C(26) C(45) 1.49(1) . . yes C(27) C(28) 1.40(1) . . yes C(28) C(29) 1.41(1) . . yes C(28) C(31) 1.53(1) . . yes C(29) C(30) 1.40(1) . . yes C(29) H(13) 0.954 . . no C(31) C(73) 1.54(1) . . yes C(31) H(14) 0.993 . . no C(32) H(15) 0.987 . . no C(32) H(16) 0.967 . . no C(33) C(34) 1.38(2) . . yes C(33) C(36) 1.38(2) . . yes C(34) H(17) 0.999 . . no C(35) H(18) 1.022 . . no C(36) H(19) 1.008 . . no C(37) C(38) 1.36(1) . . yes C(37) C(40) 1.38(1) . . yes C(38) H(20) 0.990 . . no C(39) H(21) 0.995 . . no C(40) H(22) 1.003 . . no C(41) C(42) 1.37(2) . . yes C(41) C(44) 1.40(2) . . yes C(42) H(23) 0.988 . . no C(43) H(24) 0.995 . . no C(44) H(25) 1.000 . . no C(45) C(46) 1.37(2) . . yes C(45) C(48) 1.34(2) . . yes C(46) H(26) 1.012 . . no C(47) H(27) 1.010 . . no C(48) H(28) 0.980 . . no C(49) C(50) 1.54(2) . . yes C(49) H(29) 0.980 . . no C(49) H(30) 0.969 . . no C(50) C(51) 1.50(2) . . yes C(50) H(31) 0.982 . . no C(50) H(32) 0.972 . . no C(51) C(52) 1.39(2) . . yes C(51) C(56) 1.36(2) . . yes C(52) C(53) 1.39(2) . . yes C(52) H(33) 1.013 . . no C(53) C(54) 1.40(2) . . yes C(53) H(34) 0.993 . . no C(54) C(55) 1.35(2) . . yes C(54) H(35) 1.008 . . no C(55) C(56) 1.41(2) . . yes C(55) H(36) 1.006 . . no C(56) H(37) 1.027 . . no C(57) C(58) 1.53(2) . . yes C(57) H(38) 0.947 . . no C(57) H(39) 1.012 . . no C(58) C(59) 1.51(2) . . yes C(58) H(40) 0.932 . . no C(58) H(41) 1.011 . . no C(59) C(60) 1.39(2) . . yes C(59) C(64) 1.43(2) . . yes C(60) C(61) 1.39(2) . . yes C(60) H(42) 0.957 . . no C(61) C(62) 1.39(2) . . yes C(61) H(43) 1.031 . . no C(62) C(63) 1.39(2) . . yes C(62) H(44) 0.982 . . no C(63) C(64) 1.38(2) . . yes C(63) H(45) 1.016 . . no C(64) H(46) 1.047 . . no C(65) C(66) 1.52(2) . . yes C(65) H(47) 0.960 . . no C(65) H(48) 0.986 . . no C(66) C(67) 1.49(2) . . yes C(66) H(49) 0.968 . . no C(66) H(50) 0.945 . . no C(67) C(68) 1.38(2) . . yes C(67) C(72) 1.38(2) . . yes C(68) C(69) 1.39(2) . . yes C(68) H(51) 0.977 . . no C(69) C(70) 1.37(2) . . yes C(69) H(52) 0.990 . . no C(70) C(71) 1.37(2) . . yes C(70) H(53) 1.018 . . no C(71) C(72) 1.39(2) . . yes C(71) H(54) 0.991 . . no C(72) H(55) 0.988 . . no C(73) C(74) 1.52(1) . . yes C(73) H(56) 0.965 . . no C(73) H(57) 0.999 . . no C(74) C(75) 1.53(2) . . yes C(74) H(58) 0.963 . . no C(74) H(59) 0.937 . . no C(75) C(76) 1.38(2) . . yes C(75) C(80) 1.41(2) . . yes C(76) C(77) 1.36(2) . . yes C(76) H(60) 0.984 . . no C(77) C(78) 1.39(2) . . yes C(77) H(61) 0.979 . . no C(78) C(79) 1.36(2) . . yes C(78) H(62) 0.988 . . no C(79) C(80) 1.36(2) . . yes C(79) H(63) 0.984 . . no C(80) H(64) 0.987 . . no C(81) C(82) 1.39(2) . . yes C(81) C(84) 1.55(1) . . yes C(82) C(83) 1.39(2) . . yes C(82) H(65) 1.010 . . no C(83) C(85) 1.53(1) . . yes C(86) C(87) 1.43(2) . . yes C(86) C(89) 1.54(1) . . yes C(87) C(88) 1.40(2) . . yes C(87) H(66) 1.061 . . no C(88) C(90) 1.51(1) . . yes C(91) C(92) 1.49(2) . . yes C(93) C(94) 1.36(3) . . yes C(95) C(96) 1.5124(2) . . yes C(97) C(98) 1.6034(1) . . yes C(99) C(100) 1.2735(2) . . yes C(101) C(102) 1.5106(1) . . 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 O(9) Mn(1) O(10) 84.8(3) . . . yes O(9) Mn(1) O(11) 101.2(3) . . . yes O(9) Mn(1) O(12) 174.3(3) . . . yes O(9) Mn(1) N(2) 91.7(3) . . 1_454 yes O(9) Mn(1) N(5) 93.2(3) . . . yes O(10) Mn(1) O(11) 173.4(3) . . . yes O(10) Mn(1) O(12) 89.9(3) . . . yes O(10) Mn(1) N(2) 88.5(3) . . 1_454 yes O(10) Mn(1) N(5) 88.4(3) . . . yes O(11) Mn(1) O(12) 84.0(3) . . . yes O(11) Mn(1) N(2) 88.6(3) . . 1_454 yes O(11) Mn(1) N(5) 94.0(3) . . . yes O(12) Mn(1) N(2) 86.2(3) . . 1_454 yes O(12) Mn(1) N(5) 88.6(3) . . . yes N(2) Mn(1) N(5) 173.9(4) 1_454 . . yes F(2) F(1) F(6) 120.808(8) . . . yes F(2) F(1) C(84) 70.12(2) . . . yes F(6) F(1) C(84) 53.231(8) . . . yes F(1) F(2) F(3) 122.04(1) . . . yes F(1) F(2) C(84) 72.89(1) . . . yes F(3) F(2) C(84) 53.132(2) . . . yes F(2) F(3) F(4) 106.73(1) . . . yes F(2) F(3) C(84) 52.139(10) . . . yes F(4) F(3) C(84) 64.262(2) . . . yes F(3) F(4) F(5) 126.614(1) . . . yes F(3) F(4) C(84) 67.294(7) . . . yes F(5) F(4) C(84) 61.086(7) . . . yes F(4) F(5) F(6) 126.31(1) . . . yes F(4) F(5) C(84) 59.244(2) . . . yes F(6) F(5) C(84) 69.38(1) . . . yes F(1) F(6) F(5) 113.828(4) . . . yes F(1) F(6) C(84) 54.001(9) . . . yes F(5) F(6) C(84) 69.62(1) . . . yes F(8) F(7) F(9) 14.710(4) . . . yes F(8) F(7) F(13) 121.090(2) . . . yes F(8) F(7) C(85) 67.32(2) . . . yes F(9) F(7) F(13) 107.843(1) . . . yes F(9) F(7) C(85) 52.61(1) . . . yes F(13) F(7) C(85) 60.30(1) . . . yes F(7) F(8) F(9) 147.430(9) . . . yes F(7) F(8) C(85) 71.188(9) . . . yes F(9) F(8) C(85) 76.2468(3) . . . yes F(7) F(9) F(8) 17.860(6) . . . yes F(7) F(9) F(10) 99.123(6) . . . yes F(7) F(9) C(85) 51.977(4) . . . yes F(8) F(9) F(10) 114.965(1) . . . yes F(8) F(9) C(85) 69.834(9) . . . yes F(10) F(9) C(85) 53.770(9) . . . yes F(9) F(10) F(11) 107.96(1) . . . yes F(9) F(10) C(85) 55.4575(7) . . . yes F(11) F(10) C(85) 61.17(1) . . . yes F(10) F(11) F(12) 141.444(9) . . . yes F(10) F(11) F(13) 118.38(2) . . . yes F(10) F(11) C(85) 70.577(8) . . . yes F(12) F(11) F(13) 28.837(7) . . . yes F(12) F(11) C(85) 70.922(2) . . . yes F(13) F(11) C(85) 51.537(7) . . . yes F(11) F(12) F(13) 114.344(9) . . . yes F(11) F(12) C(85) 60.77(1) . . . yes F(13) F(12) C(85) 67.40(2) . . . yes F(7) F(13) F(11) 105.473(10) . . . yes F(7) F(13) F(12) 139.79(1) . . . yes F(7) F(13) C(85) 66.0003(3) . . . yes F(11) F(13) F(12) 36.818(2) . . . yes F(11) F(13) C(85) 49.08(1) . . . yes F(12) F(13) C(85) 74.75(1) . . . yes F(15) F(14) F(16) 24.084(4) . . . yes F(15) F(14) F(19) 120.271(6) . . . yes F(15) F(14) F(20) 139.6167(7) . . . yes F(15) F(14) C(89) 71.270(8) . . . yes F(16) F(14) F(19) 96.190(3) . . . yes F(16) F(14) F(20) 115.679(3) . . . yes F(16) F(14) C(89) 48.583(4) . . . yes F(19) F(14) F(20) 20.396(6) . . . yes F(19) F(14) C(89) 52.167(2) . . . yes F(20) F(14) C(89) 68.924(7) . . . yes F(14) F(15) F(16) 132.108(9) . . . yes F(14) F(15) C(89) 67.142(3) . . . yes F(16) F(15) C(89) 66.973(6) . . . yes F(14) F(16) F(15) 23.808(5) . . . yes F(14) F(16) F(17) 91.666(9) . . . yes F(14) F(16) C(89) 48.549(8) . . . yes F(15) F(16) F(17) 114.230(4) . . . yes F(15) F(16) C(89) 70.97(1) . . . yes F(17) F(16) C(89) 56.56(1) . . . yes F(16) F(17) F(18) 127.40(1) . . . yes F(16) F(17) C(89) 55.4088(4) . . . yes F(18) F(17) C(89) 72.39(1) . . . yes F(17) F(18) F(19) 119.705(10) . . . yes F(17) F(18) C(89) 68.87(2) . . . yes F(19) F(18) C(89) 58.146(9) . . . yes F(14) F(19) F(18) 99.163(1) . . . yes F(14) F(19) F(20) 31.769(7) . . . yes F(14) F(19) C(89) 49.831(3) . . . yes F(18) F(19) F(20) 130.799(6) . . . yes F(18) F(19) C(89) 58.396(4) . . . yes F(20) F(19) C(89) 76.484(10) . . . yes F(14) F(20) F(19) 127.84(1) . . . yes F(14) F(20) C(89) 62.116(3) . . . yes F(19) F(20) C(89) 72.167(9) . . . yes F(22) F(21) F(26) 129.938(8) . . . yes F(22) F(21) F(27) 159.002(2) . . . yes F(22) F(21) C(90) 60.370(2) . . . yes F(26) F(21) F(27) 33.641(4) . . . yes F(26) F(21) C(90) 71.248(6) . . . yes F(27) F(21) C(90) 99.2784(9) . . . yes F(21) F(22) F(23) 119.297(7) . . . yes F(21) F(22) C(90) 50.904(6) . . . yes F(23) F(22) C(90) 70.7025(3) . . . yes F(22) F(23) F(24) 97.268(2) . . . yes F(22) F(23) C(90) 57.662(4) . . . yes F(24) F(23) C(90) 54.256(4) . . . yes F(23) F(24) F(25) 149.177(5) . . . yes F(23) F(24) C(90) 72.04(1) . . . yes F(25) F(24) C(90) 77.91(2) . . . yes F(24) F(25) F(26) 111.586(8) . . . yes F(24) F(25) C(90) 62.28(1) . . . yes F(26) F(25) C(90) 53.965(5) . . . yes F(21) F(26) F(25) 98.290(3) . . . yes F(21) F(26) F(27) 30.157(5) . . . yes F(21) F(26) C(90) 54.595(10) . . . yes F(25) F(26) F(27) 128.445(2) . . . yes F(25) F(26) C(90) 55.16(1) . . . yes F(27) F(26) C(90) 80.43(1) . . . yes F(21) F(27) F(26) 116.202(9) . . . yes F(21) F(27) C(90) 53.960(3) . . . yes F(26) F(27) C(90) 69.82(1) . . . yes C(6) O(1) C(8) 115.8(8) . . . yes C(8) O(2) C(9) 116.1(8) . . . yes C(11) O(3) C(16) 117.4(8) . . . yes C(16) O(4) C(17) 117.1(8) . . . yes C(19) O(5) C(24) 117.7(8) . . . yes C(24) O(6) C(25) 116.4(8) . . . yes C(27) O(7) C(32) 117.4(8) . . . yes C(2) O(8) C(32) 116.2(8) . . . yes Mn(1) O(9) C(81) 126.5(9) . . . yes Mn(1) O(10) C(83) 128.2(9) . . . yes Mn(1) O(11) C(86) 127.3(8) . . . yes Mn(1) O(12) C(88) 125.4(9) . . . yes C(92) O(14) C(93) 117(1) . . . yes C(96) O(16) C(97) 123.494(2) . . . yes C(100) O(18) C(101) 118.941(4) . . . yes C(34) N(1) C(35) 116(1) . . . yes Mn(1) N(2) C(35) 125.4(8) 1_656 . . yes Mn(1) N(2) C(36) 118.8(8) 1_656 . . yes C(35) N(2) C(36) 115.8(10) . . . yes C(38) N(3) C(39) 116.4(10) . . . yes C(39) N(4) C(40) 116(1) . . . yes Mn(1) N(5) C(42) 123.7(8) . . . yes Mn(1) N(5) C(43) 121.0(8) . . . yes C(42) N(5) C(43) 115.4(10) . . . yes C(43) N(6) C(44) 114(1) . . . yes C(46) N(7) C(47) 114(1) . . . yes C(47) N(8) C(48) 113(1) . . . yes C(2) C(1) C(6) 116(1) . . . yes C(2) C(1) C(33) 120.8(10) . . . yes C(6) C(1) C(33) 122(1) . . . yes O(8) C(2) C(1) 116.9(10) . . . yes O(8) C(2) C(3) 120.2(10) . . . yes C(1) C(2) C(3) 122.8(10) . . . yes C(2) C(3) C(4) 117.3(10) . . . yes C(2) C(3) C(31) 120.4(10) . . . yes C(4) C(3) C(31) 122.3(10) . . . yes C(3) C(4) C(5) 124(1) . . . yes C(3) C(4) H(1) 119.8 . . . no C(5) C(4) H(1) 116.0 . . . no C(4) C(5) C(6) 117(1) . . . yes C(4) C(5) C(7) 125(1) . . . yes C(6) C(5) C(7) 117.7(9) . . . yes O(1) C(6) C(1) 117.3(10) . . . yes O(1) C(6) C(5) 120.9(10) . . . yes C(1) C(6) C(5) 121.5(10) . . . yes C(5) C(7) C(14) 108.7(9) . . . yes C(5) C(7) C(49) 113.4(9) . . . yes C(5) C(7) H(2) 107.1 . . . no C(14) C(7) C(49) 113.7(9) . . . yes C(14) C(7) H(2) 108.5 . . . no C(49) C(7) H(2) 105.1 . . . no O(1) C(8) O(2) 112.6(9) . . . yes O(1) C(8) H(3) 109.6 . . . no O(1) C(8) H(4) 108.3 . . . no O(2) C(8) H(3) 111.5 . . . no O(2) C(8) H(4) 109.0 . . . no H(3) C(8) H(4) 105.5 . . . no O(2) C(9) C(10) 117.0(10) . . . yes O(2) C(9) C(14) 119.3(10) . . . yes C(10) C(9) C(14) 123(1) . . . yes C(9) C(10) C(11) 117(1) . . . yes C(9) C(10) C(37) 122(1) . . . yes C(11) C(10) C(37) 120(1) . . . yes O(3) C(11) C(10) 118.0(10) . . . yes O(3) C(11) C(12) 120(1) . . . yes C(10) C(11) C(12) 121(1) . . . yes C(11) C(12) C(13) 117(1) . . . yes C(11) C(12) C(15) 119.2(10) . . . yes C(13) C(12) C(15) 123.0(10) . . . yes C(12) C(13) C(14) 123.2(10) . . . yes C(12) C(13) H(5) 119.6 . . . no C(14) C(13) H(5) 117.2 . . . no C(7) C(14) C(9) 119(1) . . . yes C(7) C(14) C(13) 123.7(10) . . . yes C(9) C(14) C(13) 116(1) . . . yes C(12) C(15) C(22) 107.5(9) . . . yes C(12) C(15) C(57) 113.5(9) . . . yes C(12) C(15) H(6) 109.6 . . . no C(22) C(15) C(57) 114.2(9) . . . yes C(22) C(15) H(6) 106.7 . . . no C(57) C(15) H(6) 105.0 . . . no O(3) C(16) O(4) 112.9(9) . . . yes O(3) C(16) H(7) 110.4 . . . no O(3) C(16) H(8) 112.1 . . . no O(4) C(16) H(7) 108.1 . . . no O(4) C(16) H(8) 108.7 . . . no H(7) C(16) H(8) 104.3 . . . no O(4) C(17) C(18) 118(1) . . . yes O(4) C(17) C(22) 120(1) . . . yes C(18) C(17) C(22) 120(1) . . . yes C(17) C(18) C(19) 119(1) . . . yes C(17) C(18) C(41) 119.2(9) . . . yes C(19) C(18) C(41) 121.2(10) . . . yes O(5) C(19) C(18) 118.1(10) . . . yes O(5) C(19) C(20) 120.3(10) . . . yes C(18) C(19) C(20) 121(1) . . . yes C(19) C(20) C(21) 117.9(10) . . . yes C(19) C(20) C(23) 120.8(10) . . . yes C(21) C(20) C(23) 121.3(10) . . . yes C(20) C(21) C(22) 122.2(10) . . . yes C(20) C(21) H(9) 118.2 . . . no C(22) C(21) H(9) 119.5 . . . no C(15) C(22) C(17) 120(1) . . . yes C(15) C(22) C(21) 121.1(10) . . . yes C(17) C(22) C(21) 118(1) . . . yes C(20) C(23) C(30) 107.7(8) . . . yes C(20) C(23) C(65) 111.7(9) . . . yes C(20) C(23) H(10) 107.5 . . . no C(30) C(23) C(65) 114.9(9) . . . yes C(30) C(23) H(10) 108.9 . . . no C(65) C(23) H(10) 105.8 . . . no O(5) C(24) O(6) 112.4(9) . . . yes O(5) C(24) H(11) 108.6 . . . no O(5) C(24) H(12) 107.9 . . . no O(6) C(24) H(11) 109.1 . . . no O(6) C(24) H(12) 110.0 . . . no H(11) C(24) H(12) 108.8 . . . no O(6) C(25) C(26) 117.8(10) . . . yes O(6) C(25) C(30) 119(1) . . . yes C(26) C(25) C(30) 122(1) . . . yes C(25) C(26) C(27) 117(1) . . . yes C(25) C(26) C(45) 121(1) . . . yes C(27) C(26) C(45) 121(1) . . . yes O(7) C(27) C(26) 116.6(9) . . . yes O(7) C(27) C(28) 120.1(9) . . . yes C(26) C(27) C(28) 123(1) . . . yes C(27) C(28) C(29) 116.7(10) . . . yes C(27) C(28) C(31) 119.6(9) . . . yes C(29) C(28) C(31) 123.8(10) . . . yes C(28) C(29) C(30) 122.0(10) . . . yes C(28) C(29) H(13) 121.5 . . . no C(30) C(29) H(13) 116.4 . . . no C(23) C(30) C(25) 118.3(10) . . . yes C(23) C(30) C(29) 123.2(10) . . . yes C(25) C(30) C(29) 118(1) . . . yes C(3) C(31) C(28) 106.9(9) . . . yes C(3) C(31) C(73) 115.2(9) . . . yes C(3) C(31) H(14) 108.1 . . . no C(28) C(31) C(73) 113.6(9) . . . yes C(28) C(31) H(14) 108.9 . . . no C(73) C(31) H(14) 104.0 . . . no O(7) C(32) O(8) 114.5(9) . . . yes O(7) C(32) H(15) 110.6 . . . no O(7) C(32) H(16) 111.5 . . . no O(8) C(32) H(15) 107.2 . . . no O(8) C(32) H(16) 107.4 . . . no H(15) C(32) H(16) 105.1 . . . no C(1) C(33) C(34) 123(1) . . . yes C(1) C(33) C(36) 120(1) . . . yes C(34) C(33) C(36) 115(1) . . . yes N(1) C(34) C(33) 123(1) . . . yes N(1) C(34) H(17) 120.9 . . . no C(33) C(34) H(17) 116.0 . . . no N(1) C(35) N(2) 126(1) . . . yes N(1) C(35) H(18) 116.3 . . . no N(2) C(35) H(18) 117.4 . . . no N(2) C(36) C(33) 122(1) . . . yes N(2) C(36) H(19) 120.4 . . . no C(33) C(36) H(19) 116.8 . . . no C(10) C(37) C(38) 122(1) . . . yes C(10) C(37) C(40) 122.1(10) . . . yes C(38) C(37) C(40) 115(1) . . . yes N(3) C(38) C(37) 122(1) . . . yes N(3) C(38) H(20) 118.7 . . . no C(37) C(38) H(20) 119.1 . . . no N(3) C(39) N(4) 125(1) . . . yes N(3) C(39) H(21) 118.8 . . . no N(4) C(39) H(21) 115.3 . . . no N(4) C(40) C(37) 123(1) . . . yes N(4) C(40) H(22) 116.0 . . . no C(37) C(40) H(22) 120.4 . . . no C(18) C(41) C(42) 124(1) . . . yes C(18) C(41) C(44) 119(1) . . . yes C(42) C(41) C(44) 116(1) . . . yes N(5) C(42) C(41) 122(1) . . . yes N(5) C(42) H(23) 118.1 . . . no C(41) C(42) H(23) 119.3 . . . no N(5) C(43) N(6) 127(1) . . . yes N(5) C(43) H(24) 115.6 . . . no N(6) C(43) H(24) 116.4 . . . no N(6) C(44) C(41) 123(1) . . . yes N(6) C(44) H(25) 119.0 . . . no C(41) C(44) H(25) 117.2 . . . no C(26) C(45) C(46) 120(1) . . . yes C(26) C(45) C(48) 124(1) . . . yes C(46) C(45) C(48) 114(1) . . . yes N(7) C(46) C(45) 122(1) . . . yes N(7) C(46) H(26) 118.5 . . . no C(45) C(46) H(26) 118.5 . . . no N(7) C(47) N(8) 128(1) . . . yes N(7) C(47) H(27) 113.8 . . . no N(8) C(47) H(27) 117.4 . . . no N(8) C(48) C(45) 125(1) . . . yes N(8) C(48) H(28) 118.2 . . . no C(45) C(48) H(28) 116.0 . . . no C(7) C(49) C(50) 110.3(9) . . . yes C(7) C(49) H(29) 111.6 . . . no C(7) C(49) H(30) 112.7 . . . no C(50) C(49) H(29) 109.9 . . . no C(50) C(49) H(30) 106.6 . . . no H(29) C(49) H(30) 105.5 . . . no C(49) C(50) C(51) 113.5(9) . . . yes C(49) C(50) H(31) 104.5 . . . no C(49) C(50) H(32) 107.8 . . . no C(51) C(50) H(31) 113.8 . . . no C(51) C(50) H(32) 111.5 . . . no H(31) C(50) H(32) 105.1 . . . no C(50) C(51) C(52) 118(1) . . . yes C(50) C(51) C(56) 121(1) . . . yes C(52) C(51) C(56) 119(1) . . . yes C(51) C(52) C(53) 120(1) . . . yes C(51) C(52) H(33) 118.5 . . . no C(53) C(52) H(33) 121.1 . . . no C(52) C(53) C(54) 119(1) . . . yes C(52) C(53) H(34) 119.2 . . . no C(54) C(53) H(34) 121.0 . . . no C(53) C(54) C(55) 119(1) . . . yes C(53) C(54) H(35) 116.1 . . . no C(55) C(54) H(35) 123.7 . . . no C(54) C(55) C(56) 120(1) . . . yes C(54) C(55) H(36) 119.9 . . . no C(56) C(55) H(36) 120.0 . . . no C(51) C(56) C(55) 120(1) . . . yes C(51) C(56) H(37) 117.3 . . . no C(55) C(56) H(37) 122.0 . . . no C(15) C(57) C(58) 113.1(9) . . . yes C(15) C(57) H(38) 109.1 . . . no C(15) C(57) H(39) 108.8 . . . no C(58) C(57) H(38) 110.8 . . . no C(58) C(57) H(39) 110.0 . . . no H(38) C(57) H(39) 104.7 . . . no C(57) C(58) C(59) 112.7(10) . . . yes C(57) C(58) H(40) 111.3 . . . no C(57) C(58) H(41) 109.2 . . . no C(59) C(58) H(40) 109.6 . . . no C(59) C(58) H(41) 107.9 . . . no H(40) C(58) H(41) 105.9 . . . no C(58) C(59) C(60) 120(1) . . . yes C(58) C(59) C(64) 120(1) . . . yes C(60) C(59) C(64) 118(1) . . . yes C(59) C(60) C(61) 121(1) . . . yes C(59) C(60) H(42) 118.5 . . . no C(61) C(60) H(42) 119.9 . . . no C(60) C(61) C(62) 119(1) . . . yes C(60) C(61) H(43) 121.5 . . . no C(62) C(61) H(43) 118.5 . . . no C(61) C(62) C(63) 119(1) . . . yes C(61) C(62) H(44) 122.0 . . . no C(63) C(62) H(44) 118.5 . . . no C(62) C(63) C(64) 121(1) . . . yes C(62) C(63) H(45) 121.8 . . . no C(64) C(63) H(45) 116.3 . . . no C(59) C(64) C(63) 119(1) . . . yes C(59) C(64) H(46) 118.1 . . . no C(63) C(64) H(46) 122.7 . . . no C(23) C(65) C(66) 113.3(9) . . . yes C(23) C(65) H(47) 110.4 . . . no C(23) C(65) H(48) 109.7 . . . no C(66) C(65) H(47) 109.8 . . . no C(66) C(65) H(48) 107.6 . . . no H(47) C(65) H(48) 105.7 . . . no C(65) C(66) C(67) 113.6(10) . . . yes C(65) C(66) H(49) 105.6 . . . no C(65) C(66) H(50) 108.3 . . . no C(67) C(66) H(49) 109.1 . . . no C(67) C(66) H(50) 111.5 . . . no H(49) C(66) H(50) 108.3 . . . no C(66) C(67) C(68) 121(1) . . . yes C(66) C(67) C(72) 121(1) . . . yes C(68) C(67) C(72) 116(1) . . . yes C(67) C(68) C(69) 121(1) . . . yes C(67) C(68) H(51) 118.3 . . . no C(69) C(68) H(51) 119.8 . . . no C(68) C(69) C(70) 120(1) . . . yes C(68) C(69) H(52) 120.9 . . . no C(70) C(69) H(52) 118.4 . . . no C(69) C(70) C(71) 118(1) . . . yes C(69) C(70) H(53) 123.4 . . . no C(71) C(70) H(53) 118.3 . . . no C(70) C(71) C(72) 121(1) . . . yes C(70) C(71) H(54) 121.2 . . . no C(72) C(71) H(54) 117.5 . . . no C(67) C(72) C(71) 120(1) . . . yes C(67) C(72) H(55) 120.5 . . . no C(71) C(72) H(55) 118.7 . . . no C(31) C(73) C(74) 111.8(9) . . . yes C(31) C(73) H(56) 108.9 . . . no C(31) C(73) H(57) 109.7 . . . no C(74) C(73) H(56) 112.6 . . . no C(74) C(73) H(57) 109.2 . . . no H(56) C(73) H(57) 104.3 . . . no C(73) C(74) C(75) 113.0(9) . . . yes C(73) C(74) H(58) 105.0 . . . no C(73) C(74) H(59) 109.2 . . . no C(75) C(74) H(58) 109.2 . . . no C(75) C(74) H(59) 110.8 . . . no H(58) C(74) H(59) 109.5 . . . no C(74) C(75) C(76) 121(1) . . . yes C(74) C(75) C(80) 120.7(10) . . . yes C(76) C(75) C(80) 117(1) . . . yes C(75) C(76) C(77) 121(1) . . . yes C(75) C(76) H(60) 120.6 . . . no C(77) C(76) H(60) 117.5 . . . no C(76) C(77) C(78) 119(1) . . . yes C(76) C(77) H(61) 121.3 . . . no C(78) C(77) H(61) 119.2 . . . no C(77) C(78) C(79) 119(1) . . . yes C(77) C(78) H(62) 121.8 . . . no C(79) C(78) H(62) 118.9 . . . no C(78) C(79) C(80) 122(1) . . . yes C(78) C(79) H(63) 118.1 . . . no C(80) C(79) H(63) 119.8 . . . no C(75) C(80) C(79) 119(1) . . . yes C(75) C(80) H(64) 119.3 . . . no C(79) C(80) H(64) 121.2 . . . no O(9) C(81) C(82) 129(1) . . . yes O(9) C(81) C(84) 113(1) . . . yes C(82) C(81) C(84) 116(1) . . . yes C(81) C(82) C(83) 123(1) . . . yes C(81) C(82) H(65) 118.1 . . . no C(83) C(82) H(65) 117.9 . . . no O(10) C(83) C(82) 126(1) . . . yes O(10) C(83) C(85) 115(1) . . . yes C(82) C(83) C(85) 117(1) . . . yes F(1) C(84) F(2) 36.993(3) . . . yes F(1) C(84) F(3) 109.05(1) . . . yes F(1) C(84) F(4) 130.100(5) . . . yes F(1) C(84) F(5) 106.22(1) . . . yes F(1) C(84) F(6) 72.77(2) . . . yes F(1) C(84) C(81) 114.4(5) . . . yes F(2) C(84) F(3) 74.73(1) . . . yes F(2) C(84) F(4) 112.828(4) . . . yes F(2) C(84) F(5) 130.616(8) . . . yes F(2) C(84) F(6) 108.03(1) . . . yes F(2) C(84) C(81) 112.7(5) . . . yes F(3) C(84) F(4) 48.444(5) . . . yes F(3) C(84) F(5) 106.938(4) . . . yes F(3) C(84) F(6) 141.063(6) . . . yes F(3) C(84) C(81) 106.1(5) . . . yes F(4) C(84) F(5) 59.670(9) . . . yes F(4) C(84) F(6) 99.36(1) . . . yes F(4) C(84) C(81) 114.8(5) . . . yes F(5) C(84) F(6) 40.999(2) . . . yes F(5) C(84) C(81) 113.8(5) . . . yes F(6) C(84) C(81) 108.0(5) . . . yes F(7) C(85) F(8) 41.492(7) . . . yes F(7) C(85) F(9) 75.41(2) . . . yes F(7) C(85) F(10) 131.956(9) . . . yes F(7) C(85) F(11) 120.188(3) . . . yes F(7) C(85) F(12) 91.20(2) . . . yes F(7) C(85) F(13) 53.70(1) . . . yes F(7) C(85) C(83) 111.8(5) . . . yes F(8) C(85) F(9) 33.920(10) . . . yes F(8) C(85) F(10) 99.334(2) . . . yes F(8) C(85) F(11) 122.1344(1) . . . yes F(8) C(85) F(12) 124.602(9) . . . yes F(8) C(85) F(13) 91.589(5) . . . yes F(8) C(85) C(83) 114.7(5) . . . yes F(9) C(85) F(10) 70.772(8) . . . yes F(9) C(85) F(11) 110.402(3) . . . yes F(9) C(85) F(12) 143.969(2) . . . yes F(9) C(85) F(13) 122.478(5) . . . yes F(9) C(85) C(83) 107.6(5) . . . yes F(10) C(85) F(11) 48.251(6) . . . yes F(10) C(85) F(12) 96.54(1) . . . yes F(10) C(85) F(13) 123.69(1) . . . yes F(10) C(85) C(83) 110.4(5) . . . yes F(11) C(85) F(12) 48.307(9) . . . yes F(11) C(85) F(13) 79.387(6) . . . yes F(11) C(85) C(83) 121.1(5) . . . yes F(12) C(85) F(13) 37.845(5) . . . yes F(12) C(85) C(83) 108.4(5) . . . yes F(13) C(85) C(83) 114.4(5) . . . yes O(11) C(86) C(87) 125(1) . . . yes O(11) C(86) C(89) 115(1) . . . yes C(87) C(86) C(89) 118(1) . . . yes C(86) C(87) C(88) 123(1) . . . yes C(86) C(87) H(66) 113.0 . . . no C(88) C(87) H(66) 123.6 . . . no O(12) C(88) C(87) 128(1) . . . yes O(12) C(88) C(90) 117(1) . . . yes C(87) C(88) C(90) 114(1) . . . yes F(14) C(89) F(15) 41.588(5) . . . yes F(14) C(89) F(16) 82.87(1) . . . yes F(14) C(89) F(17) 122.209(5) . . . yes F(14) C(89) F(18) 125.150(4) . . . yes F(14) C(89) F(19) 78.002(5) . . . yes F(14) C(89) F(20) 48.960(4) . . . yes F(14) C(89) C(86) 118.1(5) . . . yes F(15) C(89) F(16) 42.053(6) . . . yes F(15) C(89) F(17) 100.767(5) . . . yes F(15) C(89) F(18) 131.101(7) . . . yes F(15) C(89) F(19) 116.9395(9) . . . yes F(15) C(89) F(20) 90.3375(9) . . . yes F(15) C(89) C(86) 113.7(5) . . . yes F(16) C(89) F(17) 68.03(1) . . . yes F(16) C(89) F(18) 106.53(2) . . . yes F(16) C(89) F(19) 144.667(1) . . . yes F(16) C(89) F(20) 129.522(7) . . . yes F(16) C(89) C(86) 106.0(5) . . . yes F(17) C(89) F(18) 38.746(4) . . . yes F(17) C(89) F(19) 97.83(1) . . . yes F(17) C(89) F(20) 121.16(1) . . . yes F(17) C(89) C(86) 117.5(5) . . . yes F(18) C(89) F(19) 63.46(1) . . . yes F(18) C(89) F(20) 93.12(1) . . . yes F(18) C(89) C(86) 110.9(5) . . . yes F(19) C(89) F(20) 31.3487(3) . . . yes F(19) C(89) C(86) 109.2(5) . . . yes F(20) C(89) C(86) 109.5(5) . . . yes F(21) C(90) F(22) 68.727(4) . . . yes F(21) C(90) F(23) 118.0871(4) . . . yes F(21) C(90) F(24) 122.287(5) . . . yes F(21) C(90) F(25) 110.622(9) . . . yes F(21) C(90) F(26) 54.157(4) . . . yes F(21) C(90) F(27) 26.761(2) . . . yes F(21) C(90) C(88) 117.7(6) . . . yes F(22) C(90) F(23) 51.635(4) . . . yes F(22) C(90) F(24) 92.125(9) . . . yes F(22) C(90) F(25) 125.588(8) . . . yes F(22) C(90) F(26) 121.505(8) . . . yes F(22) C(90) F(27) 95.376(7) . . . yes F(22) C(90) C(88) 110.7(7) . . . yes F(23) C(90) F(24) 53.70(1) . . . yes F(23) C(90) F(25) 93.30(1) . . . yes F(23) C(90) F(26) 154.2927(7) . . . yes F(23) C(90) F(27) 144.232(1) . . . yes F(23) C(90) C(88) 99.0(6) . . . yes F(24) C(90) F(25) 39.813(1) . . . yes F(24) C(90) F(26) 106.89(2) . . . yes F(24) C(90) F(27) 126.03(1) . . . yes F(24) C(90) C(88) 120.0(6) . . . yes F(25) C(90) F(26) 70.88(2) . . . yes F(25) C(90) F(27) 97.51(1) . . . yes F(25) C(90) C(88) 115.4(7) . . . yes F(26) C(90) F(27) 29.744(2) . . . yes F(26) C(90) C(88) 106.1(6) . . . yes F(27) C(90) C(88) 106.7(5) . . . yes O(13) C(92) O(14) 121(1) . . . yes O(13) C(92) C(91) 121(1) . . . yes O(14) C(92) C(91) 116(1) . . . yes O(14) C(93) C(94) 113(2) . . . yes O(15) C(96) O(16) 120.209(8) . . . yes O(15) C(96) C(95) 129.177(4) . . . yes O(16) C(96) C(95) 110.606(3) . . . yes O(16) C(97) C(98) 127.472(3) . . . yes O(17) C(100) O(18) 115.530(7) . . . yes O(17) C(100) C(99) 137.547(7) . . . yes O(18) C(100) C(99) 106.33(1) . . . yes O(18) C(101) C(102) 108.485(1) . . . 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 Mn(1) O(9) C(81) C(82) 3(2) . . . . yes Mn(1) O(9) C(81) C(84) -175.2(5) . . . . yes Mn(1) O(10) C(83) C(82) 6(2) . . . . yes Mn(1) O(10) C(83) C(85) -179.7(5) . . . . yes Mn(1) O(11) C(86) C(87) 14(1) . . . . yes Mn(1) O(11) C(86) C(89) -164.8(5) . . . . yes Mn(1) O(12) C(88) C(87) -21(2) . . . . yes Mn(1) O(12) C(88) C(90) 158.4(6) . . . . yes Mn(1) N(5) C(42) C(41) 179.5(9) . . . . yes Mn(1) N(5) C(43) N(6) 178(1) . . . . yes F(1) F(2) F(3) F(4) 10.6948(2) . . . . yes F(1) F(2) F(3) C(84) -25.407(1) . . . . yes F(1) F(2) C(84) F(3) 157.634(4) . . . . yes F(1) F(2) C(84) F(4) 127.062(3) . . . . yes F(1) F(2) C(84) F(5) 58.21(1) . . . . yes F(1) F(2) C(84) F(6) 18.251(5) . . . . yes F(1) F(2) C(84) C(81) -100.9(6) . . . . yes F(1) F(6) F(5) F(4) 14.498(1) . . . . yes F(1) F(6) F(5) C(84) 31.8414(8) . . . . yes F(1) F(6) C(84) F(2) -11.379(1) . . . . yes F(1) F(6) C(84) F(3) -99.2049(7) . . . . yes F(1) F(6) C(84) F(4) -129.226(3) . . . . yes F(1) F(6) C(84) F(5) -143.379(3) . . . . yes F(1) F(6) C(84) C(81) 110.7(5) . . . . yes F(1) C(84) F(2) F(3) -157.634(4) . . . . yes F(1) C(84) F(3) F(2) 14.0189(4) . . . . yes F(1) C(84) F(3) F(4) -127.193(4) . . . . yes F(1) C(84) F(4) F(3) 79.85(1) . . . . yes F(1) C(84) F(4) F(5) -86.01(1) . . . . yes F(1) C(84) F(5) F(4) 127.37(1) . . . . yes F(1) C(84) F(5) F(6) -36.396(10) . . . . yes F(1) C(84) F(6) F(5) 143.379(3) . . . . yes F(1) C(84) C(81) O(9) 158.5(9) . . . . yes F(1) C(84) C(81) C(82) -20(1) . . . . yes F(2) F(1) F(6) F(5) -17.721(3) . . . . yes F(2) F(1) F(6) C(84) 19.961(6) . . . . yes F(2) F(1) C(84) F(3) -22.8529(9) . . . . yes F(2) F(1) C(84) F(4) -74.049(3) . . . . yes F(2) F(1) C(84) F(5) -137.781(4) . . . . yes F(2) F(1) C(84) F(6) -161.833(2) . . . . yes F(2) F(1) C(84) C(81) 95.8(5) . . . . yes F(2) F(3) F(4) F(5) -15.647(3) . . . . yes F(2) F(3) F(4) C(84) -31.093(3) . . . . yes F(2) F(3) C(84) F(4) 141.212(4) . . . . yes F(2) F(3) C(84) F(5) 128.482(7) . . . . yes F(2) F(3) C(84) F(6) 99.934(10) . . . . yes F(2) F(3) C(84) C(81) -109.7(5) . . . . yes F(2) C(84) F(1) F(6) 161.833(2) . . . . yes F(2) C(84) F(3) F(4) -141.212(4) . . . . yes F(2) C(84) F(4) F(3) 40.972(9) . . . . yes F(2) C(84) F(4) F(5) -124.892(10) . . . . yes F(2) C(84) F(5) F(4) 95.19(2) . . . . yes F(2) C(84) F(5) F(6) -68.58(1) . . . . yes F(2) C(84) F(6) F(5) 132.000(4) . . . . yes F(2) C(84) C(81) O(9) -161.1(9) . . . . yes F(2) C(84) C(81) C(82) 20(1) . . . . yes F(3) F(2) F(1) F(6) 4.1415(1) . . . . yes F(3) F(2) F(1) C(84) 21.048(1) . . . . yes F(3) F(2) C(84) F(4) -30.572(2) . . . . yes F(3) F(2) C(84) F(5) -99.42(2) . . . . yes F(3) F(2) C(84) F(6) -139.383(9) . . . . yes F(3) F(2) C(84) C(81) 101.4(6) . . . . yes F(3) F(4) F(5) F(6) 2.6436(2) . . . . yes F(3) F(4) F(5) C(84) -16.301(2) . . . . yes F(3) F(4) C(84) F(5) 165.8639(8) . . . . yes F(3) F(4) C(84) F(6) 155.1533(3) . . . . yes F(3) F(4) C(84) C(81) -90.0(5) . . . . yes F(3) C(84) F(1) F(6) 138.980(3) . . . . yes F(3) C(84) F(4) F(5) -165.8639(8) . . . . yes F(3) C(84) F(5) F(4) 11.0 . . . . yes F(3) C(84) F(5) F(6) -152.755(2) . . . . yes F(3) C(84) F(6) F(5) 44.174(2) . . . . yes F(3) C(84) C(81) O(9) -81(1) . . . . yes F(3) C(84) C(81) C(82) 100(1) . . . . yes F(4) F(3) F(2) C(84) 36.1020(9) . . . . yes F(4) F(3) C(84) F(5) -12.730(2) . . . . yes F(4) F(3) C(84) F(6) -41.278(6) . . . . yes F(4) F(3) C(84) C(81) 109.1(5) . . . . yes F(4) F(5) F(6) C(84) -17.3431(3) . . . . yes F(4) F(5) C(84) F(6) 163.768(2) . . . . yes F(4) F(5) C(84) C(81) -105.9(6) . . . . yes F(4) C(84) F(1) F(6) 87.783(1) . . . . yes F(4) C(84) F(5) F(6) -163.768(2) . . . . yes F(4) C(84) F(6) F(5) 14.2 . . . . yes F(4) C(84) C(81) O(9) -30(1) . . . . yes F(4) C(84) C(81) C(82) 151.4(10) . . . . yes F(5) F(4) F(3) C(84) 15.4466(5) . . . . yes F(5) F(4) C(84) F(6) -10.7106(5) . . . . yes F(5) F(4) C(84) C(81) 104.2(5) . . . . yes F(5) F(6) F(1) C(84) -37.682(8) . . . . yes F(5) F(6) C(84) C(81) -105.9(5) . . . . yes F(5) C(84) F(1) F(6) 24.052(2) . . . . yes F(5) C(84) C(81) O(9) 36(1) . . . . yes F(5) C(84) C(81) C(82) -142(1) . . . . yes F(6) F(1) F(2) C(84) -16.906(1) . . . . yes F(6) F(1) C(84) C(81) -102.4(5) . . . . yes F(6) F(5) F(4) C(84) 18.945(2) . . . . yes F(6) F(5) C(84) C(81) 90.4(6) . . . . yes F(6) C(84) C(81) O(9) 79(1) . . . . yes F(6) C(84) C(81) C(82) -98(1) . . . . yes F(7) F(8) F(9) F(10) -29.0080(1) . . . . yes F(7) F(8) F(9) C(85) 1.1 . . . . yes F(7) F(8) C(85) F(9) -179.4015(2) . . . . yes F(7) F(8) C(85) F(10) -146.807(6) . . . . yes F(7) F(8) C(85) F(11) -100.726(2) . . . . yes F(7) F(8) C(85) F(12) -42.12(1) . . . . yes F(7) F(8) C(85) F(13) -22.272(7) . . . . yes F(7) F(8) C(85) C(83) 95.6(6) . . . . yes F(7) F(9) F(8) C(85) -1.1 . . . . yes F(7) F(9) F(10) F(11) -6.029(2) . . . . yes F(7) F(9) F(10) C(85) 26.992(4) . . . . yes F(7) F(9) C(85) F(8) 0.4097(1) . . . . yes F(7) F(9) C(85) F(10) -145.330(5) . . . . yes F(7) F(9) C(85) F(11) -117.230(2) . . . . yes F(7) F(9) C(85) F(12) -71.266(9) . . . . yes F(7) F(9) C(85) F(13) -27.011(7) . . . . yes F(7) F(9) C(85) C(83) 108.6(6) . . . . yes F(7) F(13) F(11) F(10) -12.7589(5) . . . . yes F(7) F(13) F(11) F(12) -162.2668(2) . . . . yes F(7) F(13) F(11) C(85) -37.009(3) . . . . yes F(7) F(13) F(12) F(11) 27.045(5) . . . . yes F(7) F(13) F(12) C(85) -12.709(3) . . . . yes F(7) F(13) C(85) F(8) 18.1541(2) . . . . yes F(7) F(13) C(85) F(9) 33.0512(5) . . . . yes F(7) F(13) C(85) F(10) 120.482(1) . . . . yes F(7) F(13) C(85) F(11) 140.5777(7) . . . . yes F(7) F(13) C(85) F(12) 171.1 . . . . yes F(7) F(13) C(85) C(83) -99.9(6) . . . . yes F(7) C(85) F(8) F(9) 179.4015(2) . . . . yes F(7) C(85) F(9) F(8) -0.4097(1) . . . . yes F(7) C(85) F(9) F(10) 145.330(5) . . . . yes F(7) C(85) F(10) F(9) -47.755(6) . . . . yes F(7) C(85) F(10) F(11) 95.966(8) . . . . yes F(7) C(85) F(11) F(10) -121.17(2) . . . . yes F(7) C(85) F(11) F(12) 60.93(2) . . . . yes F(7) C(85) F(11) F(13) 36.303(9) . . . . yes F(7) C(85) F(12) F(11) -130.916(8) . . . . yes F(7) C(85) F(12) F(13) 7.199(1) . . . . yes F(7) C(85) F(13) F(11) -140.5777(7) . . . . yes F(7) C(85) F(13) F(12) -171.1 . . . . yes F(7) C(85) C(83) O(10) -164.9(9) . . . . yes F(7) C(85) C(83) C(82) 9(1) . . . . yes F(8) F(7) F(9) F(10) 153.5603(3) . . . . yes F(8) F(7) F(9) C(85) -178.7 . . . . yes F(8) F(7) F(13) F(11) -0.5738(1) . . . . yes F(8) F(7) F(13) F(12) -16.997(5) . . . . yes F(8) F(7) F(13) C(85) -30.432(9) . . . . yes F(8) F(7) C(85) F(9) 0.3 . . . . yes F(8) F(7) C(85) F(10) 46.587(2) . . . . yes F(8) F(7) C(85) F(11) 105.730(5) . . . . yes F(8) F(7) C(85) F(12) 146.484(4) . . . . yes F(8) F(7) C(85) F(13) 151.958(4) . . . . yes F(8) F(7) C(85) C(83) -103.1(5) . . . . yes F(8) F(9) F(7) F(13) -155.5419(3) . . . . yes F(8) F(9) F(7) C(85) 178.7 . . . . yes F(8) F(9) F(10) F(11) 2.6344(8) . . . . yes F(8) F(9) F(10) C(85) 35.655(7) . . . . yes F(8) F(9) C(85) F(10) -145.740(5) . . . . yes F(8) F(9) C(85) F(11) -117.639(1) . . . . yes F(8) F(9) C(85) F(12) -71.675(9) . . . . yes F(8) F(9) C(85) F(13) -27.421(7) . . . . yes F(8) F(9) C(85) C(83) 108.2(6) . . . . yes F(8) C(85) F(7) F(9) -0.3 . . . . yes F(8) C(85) F(7) F(13) -151.958(4) . . . . yes F(8) C(85) F(9) F(10) 145.740(5) . . . . yes F(8) C(85) F(10) F(9) -18.564(3) . . . . yes F(8) C(85) F(10) F(11) 125.157(4) . . . . yes F(8) C(85) F(11) F(10) -72.309(8) . . . . yes F(8) C(85) F(11) F(12) 109.789(9) . . . . yes F(8) C(85) F(11) F(13) 85.160(2) . . . . yes F(8) C(85) F(12) F(11) -104.53(1) . . . . yes F(8) C(85) F(12) F(13) 33.586(4) . . . . yes F(8) C(85) F(13) F(11) -122.4236(5) . . . . yes F(8) C(85) F(13) F(12) -152.9019(1) . . . . yes F(8) C(85) C(83) O(10) 149.9(8) . . . . yes F(8) C(85) C(83) C(82) -35(1) . . . . yes F(9) F(7) F(8) C(85) 1.1 . . . . yes F(9) F(7) F(13) F(11) 6.478(2) . . . . yes F(9) F(7) F(13) F(12) -9.946(3) . . . . yes F(9) F(7) F(13) C(85) -23.380(7) . . . . yes F(9) F(7) C(85) F(10) 46.242(2) . . . . yes F(9) F(7) C(85) F(11) 105.385(5) . . . . yes F(9) F(7) C(85) F(12) 146.139(4) . . . . yes F(9) F(7) C(85) F(13) 151.613(4) . . . . yes F(9) F(7) C(85) C(83) -103.4(5) . . . . yes F(9) F(8) F(7) F(13) 27.4013(5) . . . . yes F(9) F(8) F(7) C(85) -1.1 . . . . yes F(9) F(8) C(85) F(10) 32.594(6) . . . . yes F(9) F(8) C(85) F(11) 78.675(2) . . . . yes F(9) F(8) C(85) F(12) 137.28(1) . . . . yes F(9) F(8) C(85) F(13) 157.130(7) . . . . yes F(9) F(8) C(85) C(83) -85.0(6) . . . . yes F(9) F(10) F(11) F(12) 34.004(2) . . . . yes F(9) F(10) F(11) F(13) 10.8833(8) . . . . yes F(9) F(10) F(11) C(85) 30.822(2) . . . . yes F(9) F(10) C(85) F(11) -143.720(2) . . . . yes F(9) F(10) C(85) F(12) -145.297(2) . . . . yes F(9) F(10) C(85) F(13) -116.806(1) . . . . yes F(9) F(10) C(85) C(83) 102.2(5) . . . . yes F(9) C(85) F(7) F(13) -151.613(4) . . . . yes F(9) C(85) F(10) F(11) 143.720(2) . . . . yes F(9) C(85) F(11) F(10) -36.592(1) . . . . yes F(9) C(85) F(11) F(12) 145.506(1) . . . . yes F(9) C(85) F(11) F(13) 120.877(8) . . . . yes F(9) C(85) F(12) F(11) -64.471(6) . . . . yes F(9) C(85) F(12) F(13) 73.6443(9) . . . . yes F(9) C(85) F(13) F(11) -107.5265(2) . . . . yes F(9) C(85) F(13) F(12) -138.0048(4) . . . . yes F(9) C(85) C(83) O(10) 114.2(10) . . . . yes F(9) C(85) C(83) C(82) -71(1) . . . . yes F(10) F(9) F(7) F(13) -2.0 . . . . yes F(10) F(9) F(7) C(85) -27.6937(3) . . . . yes F(10) F(9) F(8) C(85) -30.0604(1) . . . . yes F(10) F(9) C(85) F(11) 28.100(3) . . . . yes F(10) F(9) C(85) F(12) 74.06(1) . . . . yes F(10) F(9) C(85) F(13) 118.32(1) . . . . yes F(10) F(9) C(85) C(83) -106.0(6) . . . . yes F(10) F(11) F(12) F(13) -45.750(3) . . . . yes F(10) F(11) F(12) C(85) -3.1753(1) . . . . yes F(10) F(11) F(13) F(12) 149.5079(3) . . . . yes F(10) F(11) F(13) C(85) 24.251(2) . . . . yes F(10) F(11) C(85) F(12) 177.9021(4) . . . . yes F(10) F(11) C(85) F(13) -157.469(6) . . . . yes F(10) F(11) C(85) C(83) 90.4(6) . . . . yes F(10) C(85) F(7) F(13) -105.371(5) . . . . yes F(10) C(85) F(11) F(12) -177.9021(4) . . . . yes F(10) C(85) F(11) F(13) 157.469(6) . . . . yes F(10) C(85) F(12) F(11) 1.5753(1) . . . . yes F(10) C(85) F(12) F(13) 139.690(7) . . . . yes F(10) C(85) F(13) F(11) -20.0958(6) . . . . yes F(10) C(85) F(13) F(12) -50.574(1) . . . . yes F(10) C(85) C(83) O(10) 38(1) . . . . yes F(10) C(85) C(83) C(82) -146(1) . . . . yes F(11) F(10) F(9) C(85) -33.021(6) . . . . yes F(11) F(10) C(85) F(12) -1.5766(1) . . . . yes F(11) F(10) C(85) F(13) 26.914(3) . . . . yes F(11) F(10) C(85) C(83) -114.0(5) . . . . yes F(11) F(12) F(13) C(85) 39.754(8) . . . . yes F(11) F(12) C(85) F(13) -138.115(7) . . . . yes F(11) F(12) C(85) C(83) 115.6(6) . . . . yes F(11) F(13) F(7) C(85) 29.858(9) . . . . yes F(11) F(13) F(12) C(85) -39.754(8) . . . . yes F(11) F(13) C(85) F(12) 30.4783(6) . . . . yes F(11) F(13) C(85) C(83) 119.5(6) . . . . yes F(11) C(85) F(7) F(13) -46.228(2) . . . . yes F(11) C(85) F(12) F(13) 138.115(7) . . . . yes F(11) C(85) F(13) F(12) -30.4783(6) . . . . yes F(11) C(85) C(83) O(10) -14(1) . . . . yes F(11) C(85) C(83) C(82) 160.4(9) . . . . yes F(12) F(11) F(10) C(85) 3.2 . . . . yes F(12) F(11) F(13) C(85) -125.257(2) . . . . yes F(12) F(11) C(85) F(13) 24.629(7) . . . . yes F(12) F(11) C(85) C(83) -87.5(6) . . . . yes F(12) F(13) F(7) C(85) 13.435(4) . . . . yes F(12) F(13) F(11) C(85) 125.257(2) . . . . yes F(12) F(13) C(85) C(83) 89.0(6) . . . . yes F(12) C(85) F(7) F(13) -5.4746(6) . . . . yes F(12) C(85) F(11) F(13) -24.629(7) . . . . yes F(12) C(85) C(83) O(10) -65(1) . . . . yes F(12) C(85) C(83) C(82) 108(1) . . . . yes F(13) F(7) F(8) C(85) 28.4812(5) . . . . yes F(13) F(7) F(9) C(85) 25.7121(3) . . . . yes F(13) F(7) C(85) C(83) 104.9(5) . . . . yes F(13) F(11) F(10) C(85) -19.9386(7) . . . . yes F(13) F(11) F(12) C(85) 42.574(3) . . . . yes F(13) F(11) C(85) C(83) -112.2(6) . . . . yes F(13) F(12) F(11) C(85) -42.574(3) . . . . yes F(13) F(12) C(85) C(83) -106.2(6) . . . . yes F(13) C(85) C(83) O(10) -106(1) . . . . yes F(13) C(85) C(83) C(82) 68(1) . . . . yes F(14) F(15) F(16) F(17) 19.779(2) . . . . yes F(14) F(15) F(16) C(89) -17.623(1) . . . . yes F(14) F(15) C(89) F(16) 165.892(1) . . . . yes F(14) F(15) C(89) F(17) 127.09(1) . . . . yes F(14) F(15) C(89) F(18) 99.67(2) . . . . yes F(14) F(15) C(89) F(19) 22.490(2) . . . . yes F(14) F(15) C(89) F(20) 5.2353(1) . . . . yes F(14) F(15) C(89) C(86) -106.3(5) . . . . yes F(14) F(16) F(15) C(89) 17.623(1) . . . . yes F(14) F(16) F(17) F(18) -27.501(6) . . . . yes F(14) F(16) F(17) C(89) -35.627(8) . . . . yes F(14) F(16) C(89) F(15) -9.3841(1) . . . . yes F(14) F(16) C(89) F(17) 129.029(6) . . . . yes F(14) F(16) C(89) F(18) 124.617(7) . . . . yes F(14) F(16) C(89) F(19) 57.400(8) . . . . yes F(14) F(16) C(89) F(20) 16.044(1) . . . . yes F(14) F(16) C(89) C(86) -117.2(5) . . . . yes F(14) F(19) F(18) F(17) -2.5654(1) . . . . yes F(14) F(19) F(18) C(89) 29.956(2) . . . . yes F(14) F(19) F(20) C(89) -29.317(2) . . . . yes F(14) F(19) C(89) F(15) -15.045(3) . . . . yes F(14) F(19) C(89) F(16) -58.72(1) . . . . yes F(14) F(19) C(89) F(17) -121.387(4) . . . . yes F(14) F(19) C(89) F(18) -139.8257(5) . . . . yes F(14) F(19) C(89) F(20) 19.716(2) . . . . yes F(14) F(19) C(89) C(86) 115.8(5) . . . . yes F(14) F(20) F(19) F(18) 6.1604(9) . . . . yes F(14) F(20) F(19) C(89) 29.317(2) . . . . yes F(14) F(20) C(89) F(15) -4.6058(8) . . . . yes F(14) F(20) C(89) F(16) -21.321(4) . . . . yes F(14) F(20) C(89) F(17) -107.425(3) . . . . yes F(14) F(20) C(89) F(18) -135.806(5) . . . . yes F(14) F(20) C(89) F(19) -154.055(4) . . . . yes F(14) F(20) C(89) C(86) 110.8(5) . . . . yes F(14) C(89) F(15) F(16) -165.892(1) . . . . yes F(14) C(89) F(16) F(15) 9.3841(1) . . . . yes F(14) C(89) F(16) F(17) -129.029(6) . . . . yes F(14) C(89) F(17) F(16) 65.6462(4) . . . . yes F(14) C(89) F(17) F(18) -107.5882(5) . . . . yes F(14) C(89) F(18) F(17) 99.446(2) . . . . yes F(14) C(89) F(18) F(19) -50.512(3) . . . . yes F(14) C(89) F(19) F(18) 139.8257(5) . . . . yes F(14) C(89) F(19) F(20) -19.716(2) . . . . yes F(14) C(89) F(20) F(19) 154.055(4) . . . . yes F(14) C(89) C(86) O(11) -1(1) . . . . yes F(14) C(89) C(86) C(87) 178.7(9) . . . . yes F(15) F(14) F(16) F(17) -162.018(2) . . . . yes F(15) F(14) F(16) C(89) 157.551(3) . . . . yes F(15) F(14) F(19) F(18) -11.341(2) . . . . yes F(15) F(14) F(19) F(20) 163.939(3) . . . . yes F(15) F(14) F(19) C(89) 22.4761(4) . . . . yes F(15) F(14) F(20) F(19) -21.641(3) . . . . yes F(15) F(14) F(20) C(89) 10.1850(2) . . . . yes F(15) F(14) C(89) F(16) -9.5 . . . . yes F(15) F(14) C(89) F(17) -67.84(1) . . . . yes F(15) F(14) C(89) F(18) -114.70(1) . . . . yes F(15) F(14) C(89) F(19) -159.596(3) . . . . yes F(15) F(14) C(89) F(20) -173.0518(5) . . . . yes F(15) F(14) C(89) C(86) 94.9(5) . . . . yes F(15) F(16) F(14) F(19) 179.1384(1) . . . . yes F(15) F(16) F(14) F(20) -174.5681(6) . . . . yes F(15) F(16) F(14) C(89) -157.551(3) . . . . yes F(15) F(16) F(17) F(18) -35.355(6) . . . . yes F(15) F(16) F(17) C(89) -43.481(9) . . . . yes F(15) F(16) C(89) F(17) 138.413(6) . . . . yes F(15) F(16) C(89) F(18) 134.001(7) . . . . yes F(15) F(16) C(89) F(19) 66.784(8) . . . . yes F(15) F(16) C(89) F(20) 25.428(1) . . . . yes F(15) F(16) C(89) C(86) -107.9(5) . . . . yes F(15) C(89) F(14) F(16) 9.5 . . . . yes F(15) C(89) F(14) F(19) 159.596(3) . . . . yes F(15) C(89) F(14) F(20) 173.0518(5) . . . . yes F(15) C(89) F(16) F(17) -138.413(6) . . . . yes F(15) C(89) F(17) F(16) 26.9085(4) . . . . yes F(15) C(89) F(17) F(18) -146.3259(6) . . . . yes F(15) C(89) F(18) F(17) 46.290(6) . . . . yes F(15) C(89) F(18) F(19) -103.67(1) . . . . yes F(15) C(89) F(19) F(18) 124.781(4) . . . . yes F(15) C(89) F(19) F(20) -34.761(6) . . . . yes F(15) C(89) F(20) F(19) 149.450(5) . . . . yes F(15) C(89) C(86) O(11) 44(1) . . . . yes F(15) C(89) C(86) C(87) -135(1) . . . . yes F(16) F(14) F(15) C(89) -17.600(2) . . . . yes F(16) F(14) F(19) F(18) -11.748(2) . . . . yes F(16) F(14) F(19) F(20) 163.532(3) . . . . yes F(16) F(14) F(19) C(89) 22.0690(4) . . . . yes F(16) F(14) F(20) F(19) -18.223(3) . . . . yes F(16) F(14) F(20) C(89) 13.6 . . . . yes F(16) F(14) C(89) F(17) -58.37(1) . . . . yes F(16) F(14) C(89) F(18) -105.23(1) . . . . yes F(16) F(14) C(89) F(19) -150.126(3) . . . . yes F(16) F(14) C(89) F(20) -163.5813(6) . . . . yes F(16) F(14) C(89) C(86) 104.4(5) . . . . yes F(16) F(15) F(14) F(19) -1.0 . . . . yes F(16) F(15) F(14) F(20) 7.5665(5) . . . . yes F(16) F(15) F(14) C(89) 17.600(2) . . . . yes F(16) F(15) C(89) F(17) -38.80(1) . . . . yes F(16) F(15) C(89) F(18) -66.22(2) . . . . yes F(16) F(15) C(89) F(19) -143.402(1) . . . . yes F(16) F(15) C(89) F(20) -160.657(1) . . . . yes F(16) F(15) C(89) C(86) 87.8(5) . . . . yes F(16) F(17) F(18) F(19) 22.301(4) . . . . yes F(16) F(17) F(18) C(89) -7.012(2) . . . . yes F(16) F(17) C(89) F(18) 173.2344(1) . . . . yes F(16) F(17) C(89) F(19) 146.3571(5) . . . . yes F(16) F(17) C(89) F(20) 123.9154(6) . . . . yes F(16) F(17) C(89) C(86) -97.2(5) . . . . yes F(16) C(89) F(14) F(19) 150.126(3) . . . . yes F(16) C(89) F(14) F(20) 163.5813(6) . . . . yes F(16) C(89) F(17) F(18) -173.2344(1) . . . . yes F(16) C(89) F(18) F(17) 6.544(1) . . . . yes F(16) C(89) F(18) F(19) -143.414(7) . . . . yes F(16) C(89) F(19) F(18) 81.11(1) . . . . yes F(16) C(89) F(19) F(20) -78.43(1) . . . . yes F(16) C(89) F(20) F(19) 132.734(8) . . . . yes F(16) C(89) C(86) O(11) 88.7(10) . . . . yes F(16) C(89) C(86) C(87) -90(1) . . . . yes F(17) F(16) F(14) F(19) 17.120(2) . . . . yes F(17) F(16) F(14) F(20) 23.414(2) . . . . yes F(17) F(16) F(14) C(89) 40.430(4) . . . . yes F(17) F(16) F(15) C(89) 37.402(4) . . . . yes F(17) F(16) C(89) F(18) -4.4111(8) . . . . yes F(17) F(16) C(89) F(19) -71.629(2) . . . . yes F(17) F(16) C(89) F(20) -112.984(5) . . . . yes F(17) F(16) C(89) C(86) 113.7(5) . . . . yes F(17) F(18) F(19) F(20) -5.8461(3) . . . . yes F(17) F(18) F(19) C(89) -32.521(2) . . . . yes F(17) F(18) C(89) F(19) 149.958(5) . . . . yes F(17) F(18) C(89) F(20) 139.465(6) . . . . yes F(17) F(18) C(89) C(86) -108.3(5) . . . . yes F(17) C(89) F(14) F(19) 91.756(9) . . . . yes F(17) C(89) F(14) F(20) 105.21(1) . . . . yes F(17) C(89) F(18) F(19) -149.958(5) . . . . yes F(17) C(89) F(19) F(18) 18.438(4) . . . . yes F(17) C(89) F(19) F(20) -141.104(6) . . . . yes F(17) C(89) F(20) F(19) 46.631(1) . . . . yes F(17) C(89) C(86) O(11) 161.9(8) . . . . yes F(17) C(89) C(86) C(87) -17(1) . . . . yes F(18) F(17) F(16) C(89) 8.126(2) . . . . yes F(18) F(17) C(89) F(19) -26.8774(4) . . . . yes F(18) F(17) C(89) F(20) -49.3191(4) . . . . yes F(18) F(17) C(89) C(86) 89.6(5) . . . . yes F(18) F(19) F(14) F(20) -175.280(1) . . . . yes F(18) F(19) F(14) C(89) -33.817(1) . . . . yes F(18) F(19) F(20) C(89) -23.1564(7) . . . . yes F(18) F(19) C(89) F(20) 159.542(2) . . . . yes F(18) F(19) C(89) C(86) -104.3(5) . . . . yes F(18) C(89) F(14) F(19) 44.90(1) . . . . yes F(18) C(89) F(14) F(20) 58.35(1) . . . . yes F(18) C(89) F(19) F(20) -159.542(2) . . . . yes F(18) C(89) F(20) F(19) 18.249(1) . . . . yes F(18) C(89) C(86) O(11) -156.1(8) . . . . yes F(18) C(89) C(86) C(87) 24(1) . . . . yes F(19) F(14) F(15) C(89) -18.592(2) . . . . yes F(19) F(14) F(16) C(89) -23.310(3) . . . . yes F(19) F(14) F(20) C(89) 31.826(3) . . . . yes F(19) F(14) C(89) F(20) -13.456(2) . . . . yes F(19) F(14) C(89) C(86) -105.5(5) . . . . yes F(19) F(18) F(17) C(89) 29.313(5) . . . . yes F(19) F(18) C(89) F(20) -10.4926(7) . . . . yes F(19) F(18) C(89) C(86) 101.7(5) . . . . yes F(19) F(20) F(14) C(89) -31.826(3) . . . . yes F(19) F(20) C(89) C(86) -95.2(5) . . . . yes F(19) C(89) F(14) F(20) 13.456(2) . . . . yes F(19) C(89) C(86) O(11) -87(1) . . . . yes F(19) C(89) C(86) C(87) 92(1) . . . . yes F(20) F(14) F(15) C(89) -10.034(1) . . . . yes F(20) F(14) F(16) C(89) -17.017(2) . . . . yes F(20) F(14) F(19) C(89) -141.463(3) . . . . yes F(20) F(14) C(89) C(86) -92.1(5) . . . . yes F(20) F(19) F(14) C(89) 141.463(3) . . . . yes F(20) F(19) F(18) C(89) 26.675(2) . . . . yes F(20) F(19) C(89) C(86) 96.1(5) . . . . yes F(20) C(89) C(86) O(11) -54(1) . . . . yes F(20) C(89) C(86) C(87) 125(1) . . . . yes F(21) F(22) F(23) F(24) 23.235(4) . . . . yes F(21) F(22) F(23) C(90) -15.7116(4) . . . . yes F(21) F(22) C(90) F(23) 162.284(3) . . . . yes F(21) F(22) C(90) F(24) 124.00(1) . . . . yes F(21) F(22) C(90) F(25) 100.73(1) . . . . yes F(21) F(22) C(90) F(26) 12.669(1) . . . . yes F(21) F(22) C(90) F(27) -2.4944(4) . . . . yes F(21) F(22) C(90) C(88) -112.7(6) . . . . yes F(21) F(26) F(25) F(24) 10.4506(8) . . . . yes F(21) F(26) F(25) C(90) 35.435(6) . . . . yes F(21) F(26) F(27) C(90) -28.4229(9) . . . . yes F(21) F(26) C(90) F(22) -14.603(1) . . . . yes F(21) F(26) C(90) F(23) -80.705(8) . . . . yes F(21) F(26) C(90) F(24) -117.991(5) . . . . yes F(21) F(26) C(90) F(25) -135.261(2) . . . . yes F(21) F(26) C(90) F(27) 17.0595(2) . . . . yes F(21) F(26) C(90) C(88) 112.8(7) . . . . yes F(21) F(27) F(26) F(25) -0.7066(1) . . . . yes F(21) F(27) F(26) C(90) 28.4229(9) . . . . yes F(21) F(27) C(90) F(22) 5.1676(6) . . . . yes F(21) F(27) C(90) F(23) -15.454(3) . . . . yes F(21) F(27) C(90) F(24) -91.41(1) . . . . yes F(21) F(27) C(90) F(25) -121.844(7) . . . . yes F(21) F(27) C(90) F(26) -148.1197(4) . . . . yes F(21) F(27) C(90) C(88) 118.7(7) . . . . yes F(21) C(90) F(22) F(23) -162.284(3) . . . . yes F(21) C(90) F(23) F(22) 18.748(4) . . . . yes F(21) C(90) F(23) F(24) -111.054(2) . . . . yes F(21) C(90) F(24) F(23) 103.115(9) . . . . yes F(21) C(90) F(24) F(25) -83.84(1) . . . . yes F(21) C(90) F(25) F(24) 116.098(3) . . . . yes F(21) C(90) F(25) F(26) -37.564(2) . . . . yes F(21) C(90) F(26) F(25) 135.261(2) . . . . yes F(21) C(90) F(26) F(27) -17.0595(2) . . . . yes F(21) C(90) F(27) F(26) 148.1197(4) . . . . yes F(21) C(90) C(88) O(12) -41(1) . . . . yes F(21) C(90) C(88) C(87) 137.6(10) . . . . yes F(22) F(21) F(26) F(25) -20.559(3) . . . . yes F(22) F(21) F(26) F(27) 160.001(3) . . . . yes F(22) F(21) F(26) C(90) 15.159(2) . . . . yes F(22) F(21) F(27) F(26) -47.038(8) . . . . yes F(22) F(21) F(27) C(90) -13.499(3) . . . . yes F(22) F(21) C(90) F(23) -15.690(2) . . . . yes F(22) F(21) C(90) F(24) -78.53(2) . . . . yes F(22) F(21) C(90) F(25) -121.38(1) . . . . yes F(22) F(21) C(90) F(26) -166.6634(4) . . . . yes F(22) F(21) C(90) F(27) 174.4779(4) . . . . yes F(22) F(21) C(90) C(88) 103.0(7) . . . . yes F(22) F(23) F(24) F(25) -54.227(1) . . . . yes F(22) F(23) F(24) C(90) -40.871(1) . . . . yes F(22) F(23) C(90) F(24) 129.803(2) . . . . yes F(22) F(23) C(90) F(25) 134.255(1) . . . . yes F(22) F(23) C(90) F(26) 83.81(1) . . . . yes F(22) F(23) C(90) F(27) 26.565(6) . . . . yes F(22) F(23) C(90) C(88) -109.4(7) . . . . yes F(22) C(90) F(21) F(26) 166.6634(4) . . . . yes F(22) C(90) F(21) F(27) -174.4779(4) . . . . yes F(22) C(90) F(23) F(24) -129.803(2) . . . . yes F(22) C(90) F(24) F(23) 37.070(4) . . . . yes F(22) C(90) F(24) F(25) -149.883(2) . . . . yes F(22) C(90) F(25) F(24) 38.068(2) . . . . yes F(22) C(90) F(25) F(26) -115.5942(7) . . . . yes F(22) C(90) F(26) F(25) 120.658(1) . . . . yes F(22) C(90) F(26) F(27) -31.662(2) . . . . yes F(22) C(90) F(27) F(26) 153.287(1) . . . . yes F(22) C(90) C(88) O(12) 34(1) . . . . yes F(22) C(90) C(88) C(87) -146(1) . . . . yes F(23) F(22) F(21) F(26) 2.6761(2) . . . . yes F(23) F(22) F(21) F(27) 34.597(5) . . . . yes F(23) F(22) F(21) C(90) 19.228(2) . . . . yes F(23) F(22) C(90) F(24) -38.286(7) . . . . yes F(23) F(22) C(90) F(25) -61.557(7) . . . . yes F(23) F(22) C(90) F(26) -149.615(5) . . . . yes F(23) F(22) C(90) F(27) -164.779(3) . . . . yes F(23) F(22) C(90) C(88) 85.0(6) . . . . yes F(23) F(24) F(25) F(26) 35.682(2) . . . . yes F(23) F(24) F(25) C(90) 12.987(1) . . . . yes F(23) F(24) C(90) F(25) -173.048(1) . . . . yes F(23) F(24) C(90) F(26) 160.971(5) . . . . yes F(23) F(24) C(90) F(27) 135.287(10) . . . . yes F(23) F(24) C(90) C(88) -78.4(7) . . . . yes F(23) C(90) F(21) F(26) 150.973(2) . . . . yes F(23) C(90) F(21) F(27) 169.832(2) . . . . yes F(23) C(90) F(24) F(25) 173.048(1) . . . . yes F(23) C(90) F(25) F(24) -5.6 . . . . yes F(23) C(90) F(25) F(26) -159.2696(7) . . . . yes F(23) C(90) F(26) F(25) 54.556(6) . . . . yes F(23) C(90) F(26) F(27) -97.765(8) . . . . yes F(23) C(90) F(27) F(26) 132.666(3) . . . . yes F(23) C(90) C(88) O(12) 86(1) . . . . yes F(23) C(90) C(88) C(87) -93(1) . . . . yes F(24) F(23) F(22) C(90) 38.946(4) . . . . yes F(24) F(23) C(90) F(25) 4.452(1) . . . . yes F(24) F(23) C(90) F(26) -45.99(1) . . . . yes F(24) F(23) C(90) F(27) -103.238(4) . . . . yes F(24) F(23) C(90) C(88) 120.8(7) . . . . yes F(24) F(25) F(26) F(27) 10.8093(8) . . . . yes F(24) F(25) F(26) C(90) -24.984(6) . . . . yes F(24) F(25) C(90) F(26) 153.6620(8) . . . . yes F(24) F(25) C(90) F(27) 140.220(2) . . . . yes F(24) F(25) C(90) C(88) -107.2(6) . . . . yes F(24) C(90) F(21) F(26) 88.14(2) . . . . yes F(24) C(90) F(21) F(27) 107.00(2) . . . . yes F(24) C(90) F(25) F(26) -153.6620(8) . . . . yes F(24) C(90) F(26) F(25) 17.270(3) . . . . yes F(24) C(90) F(26) F(27) -135.050(5) . . . . yes F(24) C(90) F(27) F(26) 56.71(1) . . . . yes F(24) C(90) C(88) O(12) 139.6(10) . . . . yes F(24) C(90) C(88) C(87) -40(1) . . . . yes F(25) F(24) F(23) C(90) -13.3554(1) . . . . yes F(25) F(24) C(90) F(26) -25.981(6) . . . . yes F(25) F(24) C(90) F(27) -51.67(1) . . . . yes F(25) F(24) C(90) C(88) 94.6(7) . . . . yes F(25) F(26) F(21) F(27) 179.4407(1) . . . . yes F(25) F(26) F(21) C(90) -35.718(4) . . . . yes F(25) F(26) F(27) C(90) -29.129(1) . . . . yes F(25) F(26) C(90) F(27) 152.320(3) . . . . yes F(25) F(26) C(90) C(88) -111.9(7) . . . . yes F(25) C(90) F(21) F(26) 45.28(1) . . . . yes F(25) C(90) F(21) F(27) 64.14(1) . . . . yes F(25) C(90) F(26) F(27) -152.320(3) . . . . yes F(25) C(90) F(27) F(26) 26.275(6) . . . . yes F(25) C(90) C(88) O(12) -175.4(10) . . . . yes F(25) C(90) C(88) C(87) 4(1) . . . . yes F(26) F(21) F(22) C(90) -16.551(2) . . . . yes F(26) F(21) F(27) C(90) 33.539(6) . . . . yes F(26) F(21) C(90) F(27) -18.8588(1) . . . . yes F(26) F(21) C(90) C(88) -90.4(7) . . . . yes F(26) F(25) F(24) C(90) 22.6955(6) . . . . yes F(26) F(25) C(90) F(27) -13.4415(8) . . . . yes F(26) F(25) C(90) C(88) 99.2(6) . . . . yes F(26) F(27) F(21) C(90) -33.539(6) . . . . yes F(26) F(27) C(90) C(88) -93.2(7) . . . . yes F(26) C(90) F(21) F(27) 18.8588(1) . . . . yes F(26) C(90) C(88) O(12) -99(1) . . . . yes F(26) C(90) C(88) C(87) 80(1) . . . . yes F(27) F(21) F(22) C(90) 15.369(3) . . . . yes F(27) F(21) F(26) C(90) -144.841(4) . . . . yes F(27) F(21) C(90) C(88) -71.5(7) . . . . yes F(27) F(26) F(21) C(90) 144.841(4) . . . . yes F(27) F(26) F(25) C(90) 35.793(6) . . . . yes F(27) F(26) C(90) C(88) 95.8(7) . . . . yes F(27) C(90) C(88) O(12) -68(1) . . . . yes F(27) C(90) C(88) C(87) 111(1) . . . . yes O(1) C(6) C(1) C(2) 179.3(9) . . . . yes O(1) C(6) C(1) C(33) 0(1) . . . . yes O(1) C(6) C(5) C(4) -178.4(10) . . . . yes O(1) C(6) C(5) C(7) 4(1) . . . . yes O(1) C(8) O(2) C(9) -94(1) . . . . yes O(2) C(8) O(1) C(6) 93(1) . . . . yes O(2) C(9) C(10) C(11) -176.9(9) . . . . yes O(2) C(9) C(10) C(37) -2(1) . . . . yes O(2) C(9) C(14) C(7) -3(1) . . . . yes O(2) C(9) C(14) C(13) 178.8(9) . . . . yes O(3) C(11) C(10) C(9) 177.2(9) . . . . yes O(3) C(11) C(10) C(37) 2(1) . . . . yes O(3) C(11) C(12) C(13) -177.2(9) . . . . yes O(3) C(11) C(12) C(15) 6(1) . . . . yes O(3) C(16) O(4) C(17) -89(1) . . . . yes O(4) C(16) O(3) C(11) 92(1) . . . . yes O(4) C(17) C(18) C(19) -176.1(10) . . . . yes O(4) C(17) C(18) C(41) 3(1) . . . . yes O(4) C(17) C(22) C(15) -7(1) . . . . yes O(4) C(17) C(22) C(21) 175.6(9) . . . . yes O(5) C(19) C(18) C(17) 173.7(10) . . . . yes O(5) C(19) C(18) C(41) -6(1) . . . . yes O(5) C(19) C(20) C(21) -176.9(9) . . . . yes O(5) C(19) C(20) C(23) 5(1) . . . . yes O(5) C(24) O(6) C(25) -95(1) . . . . yes O(6) C(24) O(5) C(19) 90(1) . . . . yes O(6) C(25) C(26) C(27) 178.9(9) . . . . yes O(6) C(25) C(26) C(45) -2(1) . . . . yes O(6) C(25) C(30) C(23) 0(1) . . . . yes O(6) C(25) C(30) C(29) 179.6(9) . . . . yes O(7) C(27) C(26) C(25) 178.4(9) . . . . yes O(7) C(27) C(26) C(45) 0(1) . . . . yes O(7) C(27) C(28) C(29) -177.4(9) . . . . yes O(7) C(27) C(28) C(31) 3(1) . . . . yes O(7) C(32) O(8) C(2) -91(1) . . . . yes O(8) C(2) C(1) C(6) -178.5(9) . . . . yes O(8) C(2) C(1) C(33) 0(1) . . . . yes O(8) C(2) C(3) C(4) 175.7(10) . . . . yes O(8) C(2) C(3) C(31) -5(1) . . . . yes O(8) C(32) O(7) C(27) 90(1) . . . . yes O(9) Mn(1) O(10) C(83) -3(1) . . . . yes O(9) Mn(1) O(11) C(86) 156(1) . . . . yes O(9) Mn(1) O(12) C(88) -133(3) . . . . yes O(9) Mn(1) N(5) C(42) -140.9(9) . . . . yes O(9) Mn(1) N(5) C(43) 39.9(10) . . . . yes O(9) C(81) C(82) C(83) -1(2) . . . . yes O(10) Mn(1) O(9) C(81) 0(1) . . . . yes O(10) Mn(1) O(11) C(86) 0(3) . . . . yes O(10) Mn(1) O(12) C(88) -153(1) . . . . yes O(10) Mn(1) N(5) C(42) -56.2(9) . . . . yes O(10) Mn(1) N(5) C(43) 124.6(10) . . . . yes O(10) C(83) C(82) C(81) -3(2) . . . . yes O(11) Mn(1) O(9) C(81) -177(1) . . . . yes O(11) Mn(1) O(10) C(83) 151(2) . . . . yes O(11) Mn(1) O(12) C(88) 24(1) . . . . yes O(11) Mn(1) N(5) C(42) 117.5(9) . . . . yes O(11) Mn(1) N(5) C(43) -61.6(10) . . . . yes O(11) C(86) C(87) C(88) 0(2) . . . . yes O(12) Mn(1) O(9) C(81) -21(3) . . . . yes O(12) Mn(1) O(10) C(83) 174(1) . . . . yes O(12) Mn(1) O(11) C(86) -21(1) . . . . yes O(12) Mn(1) N(5) C(42) 33.7(9) . . . . yes O(12) Mn(1) N(5) C(43) -145.5(10) . . . . yes O(12) C(88) C(87) C(86) 3(2) . . . . yes O(13) C(92) O(14) C(93) -5(2) . . . . yes O(15) C(96) O(16) C(97) -12.5334(9) . . . . yes O(17) C(100) O(18) C(101) 172.7004(3) . . . . yes N(1) C(34) C(33) C(1) 178(1) . . . . yes N(1) C(34) C(33) C(36) -1(1) . . . . yes N(1) C(35) N(2) C(36) 0(1) . . . . yes N(2) C(35) N(1) C(34) 0(1) . . . . yes N(2) C(36) C(33) C(1) -179(1) . . . . yes N(2) C(36) C(33) C(34) 0(1) . . . . yes N(3) C(38) C(37) C(10) -179(1) . . . . yes N(3) C(38) C(37) C(40) 0(1) . . . . yes N(3) C(39) N(4) C(40) 0(2) . . . . yes N(4) C(39) N(3) C(38) -1(2) . . . . yes N(4) C(40) C(37) C(10) 178(1) . . . . yes N(4) C(40) C(37) C(38) 0(1) . . . . yes N(5) Mn(1) O(9) C(81) 87(1) . . . . yes N(5) Mn(1) O(10) C(83) -97(1) . . . . yes N(5) Mn(1) O(11) C(86) -109(1) . . . . yes N(5) Mn(1) O(12) C(88) 118(1) . . . . yes N(5) C(42) C(41) C(18) 178(1) . . . . yes N(5) C(42) C(41) C(44) 1(1) . . . . yes N(5) C(43) N(6) C(44) 1(2) . . . . yes N(6) C(43) N(5) C(42) 0(1) . . . . yes N(6) C(44) C(41) C(18) -176(1) . . . . yes N(6) C(44) C(41) C(42) 0(1) . . . . yes N(7) C(46) C(45) C(26) 179(1) . . . . yes N(7) C(46) C(45) C(48) 0(2) . . . . yes N(7) C(47) N(8) C(48) 3(2) . . . . yes N(8) C(47) N(7) C(46) -4(2) . . . . yes N(8) C(48) C(45) C(26) -179(1) . . . . yes N(8) C(48) C(45) C(46) 0(2) . . . . yes C(1) C(2) O(8) C(32) -101(1) . . . . yes C(1) C(2) C(3) C(4) 0(1) . . . . yes C(1) C(2) C(3) C(31) 178(1) . . . . yes C(1) C(6) O(1) C(8) 104(1) . . . . yes C(1) C(6) C(5) C(4) -3(1) . . . . yes C(1) C(6) C(5) C(7) 179.1(10) . . . . yes C(2) C(1) C(6) C(5) 4(1) . . . . yes C(2) C(1) C(33) C(34) 122(1) . . . . yes C(2) C(1) C(33) C(36) -56(1) . . . . yes C(2) C(3) C(4) C(5) 0(1) . . . . yes C(2) C(3) C(31) C(28) -86(1) . . . . yes C(2) C(3) C(31) C(73) 146.3(10) . . . . yes C(3) C(2) O(8) C(32) 82(1) . . . . yes C(3) C(2) C(1) C(6) -2(1) . . . . yes C(3) C(2) C(1) C(33) 175(1) . . . . yes C(3) C(4) C(5) C(6) 1(1) . . . . yes C(3) C(4) C(5) C(7) 177(1) . . . . yes C(3) C(31) C(28) C(27) 86(1) . . . . yes C(3) C(31) C(28) C(29) -92(1) . . . . yes C(3) C(31) C(73) C(74) -173.0(9) . . . . yes C(4) C(3) C(31) C(28) 92(1) . . . . yes C(4) C(3) C(31) C(73) -34(1) . . . . yes C(4) C(5) C(7) C(14) -89(1) . . . . yes C(4) C(5) C(7) C(49) 38(1) . . . . yes C(5) C(4) C(3) C(31) -178(1) . . . . yes C(5) C(6) O(1) C(8) -80(1) . . . . yes C(5) C(6) C(1) C(33) -173(1) . . . . yes C(5) C(7) C(14) C(9) -88(1) . . . . yes C(5) C(7) C(14) C(13) 89(1) . . . . yes C(5) C(7) C(49) C(50) 66(1) . . . . yes C(6) C(1) C(33) C(34) -59(1) . . . . yes C(6) C(1) C(33) C(36) 121(1) . . . . yes C(6) C(5) C(7) C(14) 87(1) . . . . yes C(6) C(5) C(7) C(49) -145.2(10) . . . . yes C(7) C(14) C(9) C(10) -179.6(10) . . . . yes C(7) C(14) C(13) C(12) 179.7(10) . . . . yes C(7) C(49) C(50) C(51) 62(1) . . . . yes C(8) O(2) C(9) C(10) -102(1) . . . . yes C(8) O(2) C(9) C(14) 80(1) . . . . yes C(9) C(10) C(11) C(12) -1(1) . . . . yes C(9) C(10) C(37) C(38) 71(1) . . . . yes C(9) C(10) C(37) C(40) -106(1) . . . . yes C(9) C(14) C(7) C(49) 144.0(10) . . . . yes C(9) C(14) C(13) C(12) -2(1) . . . . yes C(10) C(9) C(14) C(13) 2(1) . . . . yes C(10) C(11) O(3) C(16) 96(1) . . . . yes C(10) C(11) C(12) C(13) 1(1) . . . . yes C(10) C(11) C(12) C(15) -174.4(10) . . . . yes C(11) C(10) C(9) C(14) 0(1) . . . . yes C(11) C(10) C(37) C(38) -113(1) . . . . yes C(11) C(10) C(37) C(40) 67(1) . . . . yes C(11) C(12) C(13) C(14) 0(1) . . . . yes C(11) C(12) C(15) C(22) 83(1) . . . . yes C(11) C(12) C(15) C(57) -149.3(10) . . . . yes C(12) C(11) O(3) C(16) -85(1) . . . . yes C(12) C(11) C(10) C(37) -176.5(10) . . . . yes C(12) C(15) C(22) C(17) -83(1) . . . . yes C(12) C(15) C(22) C(21) 93(1) . . . . yes C(12) C(15) C(57) C(58) 62(1) . . . . yes C(13) C(12) C(15) C(22) -92(1) . . . . yes C(13) C(12) C(15) C(57) 35(1) . . . . yes C(13) C(14) C(7) C(49) -38(1) . . . . yes C(14) C(7) C(49) C(50) -168.3(8) . . . . yes C(14) C(9) C(10) C(37) 174(1) . . . . yes C(14) C(13) C(12) C(15) 176.4(10) . . . . yes C(15) C(22) C(17) C(18) 173.1(10) . . . . yes C(15) C(22) C(21) C(20) -176(1) . . . . yes C(15) C(57) C(58) C(59) -176.3(9) . . . . yes C(16) O(4) C(17) C(18) -97(1) . . . . yes C(16) O(4) C(17) C(22) 82(1) . . . . yes C(17) C(18) C(19) C(20) 0(1) . . . . yes C(17) C(18) C(41) C(42) -56(1) . . . . yes C(17) C(18) C(41) C(44) 120(1) . . . . yes C(17) C(22) C(15) C(57) 149(1) . . . . yes C(17) C(22) C(21) C(20) 0(1) . . . . yes C(18) C(17) C(22) C(21) -4(1) . . . . yes C(18) C(19) O(5) C(24) 107(1) . . . . yes C(18) C(19) C(20) C(21) -3(1) . . . . yes C(18) C(19) C(20) C(23) 178(1) . . . . yes C(19) C(18) C(17) C(22) 3(1) . . . . yes C(19) C(18) C(41) C(42) 123(1) . . . . yes C(19) C(18) C(41) C(44) -59(1) . . . . yes C(19) C(20) C(21) C(22) 3(1) . . . . yes C(19) C(20) C(23) C(30) 85(1) . . . . yes C(19) C(20) C(23) C(65) -147(1) . . . . yes C(20) C(19) O(5) C(24) -78(1) . . . . yes C(20) C(19) C(18) C(41) -179(1) . . . . yes C(20) C(23) C(30) C(25) -89(1) . . . . yes C(20) C(23) C(30) C(29) 90(1) . . . . yes C(20) C(23) C(65) C(66) 61(1) . . . . yes C(21) C(20) C(23) C(30) -92(1) . . . . yes C(21) C(20) C(23) C(65) 34(1) . . . . yes C(21) C(22) C(15) C(57) -33(1) . . . . yes C(22) C(15) C(57) C(58) -173.6(9) . . . . yes C(22) C(17) C(18) C(41) -176.5(10) . . . . yes C(22) C(21) C(20) C(23) -179.5(10) . . . . yes C(23) C(30) C(25) C(26) 178.5(10) . . . . yes C(23) C(30) C(29) C(28) -177.6(10) . . . . yes C(23) C(65) C(66) C(67) -171.0(10) . . . . yes C(24) O(6) C(25) C(26) -96(1) . . . . yes C(24) O(6) C(25) C(30) 81(1) . . . . yes C(25) C(26) C(27) C(28) 0(1) . . . . yes C(25) C(26) C(45) C(46) -81(1) . . . . yes C(25) C(26) C(45) C(48) 97(1) . . . . yes C(25) C(30) C(23) C(65) 144(1) . . . . yes C(25) C(30) C(29) C(28) 3(1) . . . . yes C(26) C(25) C(30) C(29) -2(1) . . . . yes C(26) C(27) O(7) C(32) 102(1) . . . . yes C(26) C(27) C(28) C(29) 0(1) . . . . yes C(26) C(27) C(28) C(31) -178.0(10) . . . . yes C(27) C(26) C(25) C(30) 0(1) . . . . yes C(27) C(26) C(45) C(46) 96(1) . . . . yes C(27) C(26) C(45) C(48) -83(1) . . . . yes C(27) C(28) C(29) C(30) -2(1) . . . . yes C(27) C(28) C(31) C(73) -145.5(10) . . . . yes C(28) C(27) O(7) C(32) -79(1) . . . . yes C(28) C(27) C(26) C(45) -178.7(10) . . . . yes C(28) C(31) C(73) C(74) 63(1) . . . . yes C(29) C(28) C(31) C(73) 35(1) . . . . yes C(29) C(30) C(23) C(65) -34(1) . . . . yes C(30) C(23) C(65) C(66) -175.0(9) . . . . yes C(30) C(25) C(26) C(45) 179(1) . . . . yes C(30) C(29) C(28) C(31) 176.4(10) . . . . yes C(31) C(73) C(74) C(75) 61(1) . . . . yes C(33) C(34) N(1) C(35) 1(1) . . . . yes C(33) C(36) N(2) C(35) 0(1) . . . . yes C(37) C(38) N(3) C(39) 1(1) . . . . yes C(37) C(40) N(4) C(39) 1(2) . . . . yes C(41) C(42) N(5) C(43) -1(1) . . . . yes C(41) C(44) N(6) C(43) -1(1) . . . . yes C(45) C(46) N(7) C(47) 1(2) . . . . yes C(45) C(48) N(8) C(47) -1(2) . . . . yes C(49) C(50) C(51) C(52) -107(1) . . . . yes C(49) C(50) C(51) C(56) 71(1) . . . . yes C(50) C(51) C(52) C(53) -179(1) . . . . yes C(50) C(51) C(56) C(55) 178(1) . . . . yes C(51) C(52) C(53) C(54) 0(2) . . . . yes C(51) C(56) C(55) C(54) 1(2) . . . . yes C(52) C(51) C(56) C(55) -3(1) . . . . yes C(52) C(53) C(54) C(55) -1(2) . . . . yes C(53) C(52) C(51) C(56) 2(1) . . . . yes C(53) C(54) C(55) C(56) 1(2) . . . . yes C(57) C(58) C(59) C(60) 118(1) . . . . yes C(57) C(58) C(59) C(64) -59(1) . . . . yes C(58) C(59) C(60) C(61) -179(1) . . . . yes C(58) C(59) C(64) C(63) -179(1) . . . . yes C(59) C(60) C(61) C(62) 0(2) . . . . yes C(59) C(64) C(63) C(62) -2(2) . . . . yes C(60) C(59) C(64) C(63) 1(1) . . . . yes C(60) C(61) C(62) C(63) 0(2) . . . . yes C(61) C(60) C(59) C(64) 0(2) . . . . yes C(61) C(62) C(63) C(64) 1(2) . . . . yes C(65) C(66) C(67) C(68) 69(1) . . . . yes C(65) C(66) C(67) C(72) -106(1) . . . . yes C(66) C(67) C(68) C(69) -178(1) . . . . yes C(66) C(67) C(72) C(71) 179(1) . . . . yes C(67) C(68) C(69) C(70) 0(2) . . . . yes C(67) C(72) C(71) C(70) -2(2) . . . . yes C(68) C(67) C(72) C(71) 3(1) . . . . yes C(68) C(69) C(70) C(71) 1(2) . . . . yes C(69) C(68) C(67) C(72) -2(1) . . . . yes C(69) C(70) C(71) C(72) 0(2) . . . . yes C(73) C(74) C(75) C(76) -103(1) . . . . yes C(73) C(74) C(75) C(80) 76(1) . . . . yes C(74) C(75) C(76) C(77) 177(1) . . . . yes C(74) C(75) C(80) C(79) -179(1) . . . . yes C(75) C(76) C(77) C(78) 1(1) . . . . yes C(75) C(80) C(79) C(78) 4(1) . . . . yes C(76) C(75) C(80) C(79) 0(1) . . . . yes C(76) C(77) C(78) C(79) 2(1) . . . . yes C(77) C(76) C(75) C(80) -2(1) . . . . yes C(77) C(78) C(79) C(80) -4(2) . . . . yes C(81) C(82) C(83) C(85) -177(1) . . . . yes C(83) C(82) C(81) C(84) 176(1) . . . . yes C(86) C(87) C(88) C(90) -175(1) . . . . yes C(88) C(87) C(86) C(89) 179(1) . . . . yes C(91) C(92) O(14) C(93) 175(1) . . . . yes C(92) O(14) C(93) C(94) 179(2) . . . . yes C(95) C(96) O(16) C(97) 168.3615(9) . . . . yes C(96) O(16) C(97) C(98) 175.419(1) . . . . yes C(99) C(100) O(18) C(101) -14.5529(2) . . . . yes C(100) O(18) C(101) C(102) 100.94(2) . . . . yes C(100) O(18) C(101) C(102) 100.94(2) . . . . 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 F(1) N(6) 3.39(1) . 4_554 ? F(2) C(39) 3.08(1) . 1_554 ? F(2) N(3) 3.18(1) . 1_554 ? F(2) C(43) 3.40(1) . 4_554 ? F(2) N(6) 3.40(1) . 4_554 ? F(2) F(20) 3.538(1) . 4_554 ? F(3) F(20) 2.5819(6) . 4_554 ? F(3) F(19) 2.6617(8) . 4_554 ? F(3) F(14) 3.4927(5) . 4_554 ? F(3) O(11) 3.493(8) . 4_554 ? F(3) C(86) 3.59(1) . 4_554 ? F(3) C(89) 3.5886(8) . 4_554 ? F(4) F(19) 3.3509(7) . 4_554 ? F(4) C(47) 3.37(1) . 4_454 ? F(4) F(20) 3.4482(5) . 4_554 ? F(4) N(7) 3.52(1) . 4_454 ? F(5) N(3) 3.24(1) . 4_554 ? F(5) C(38) 3.49(1) . 4_554 ? F(6) O(18) 3.1412(2) . 4_554 ? F(7) O(2) 2.842(7) . 1_554 ? F(7) C(40) 3.45(1) . 1_554 ? F(7) C(102) 3.5235(6) . 4_554 ? F(7) C(9) 3.55(1) . 1_554 ? F(8) C(40) 3.01(1) . 1_554 ? F(8) O(2) 3.432(7) . 1_554 ? F(8) N(4) 3.48(1) . 1_554 ? F(8) C(37) 3.54(1) . 1_554 ? F(9) C(40) 3.24(1) . 1_554 ? F(9) N(4) 3.57(1) . 1_554 ? F(11) C(61) 3.21(1) . 3_757 ? F(11) C(62) 3.36(1) . 3_757 ? F(13) C(102) 3.1803(6) . 4_554 ? F(13) O(2) 3.422(7) . 1_554 ? F(13) C(101) 3.5052(3) . 4_554 ? F(14) N(4) 3.114(10) . 4_554 ? F(14) C(39) 3.21(1) . 4_554 ? F(14) C(32) 3.53(1) . 4_454 ? F(15) N(8) 3.09(1) . 4_454 ? F(15) C(48) 3.24(1) . 4_454 ? F(15) N(4) 3.560(10) . 4_554 ? F(16) N(8) 3.49(1) . 4_454 ? F(16) C(93) 3.50(3) . 4_454 ? F(17) C(99) 3.2049(6) . 4_454 ? F(17) N(1) 3.36(1) . 4_454 ? F(17) O(17) 3.425(1) . 4_454 ? F(17) C(100) 3.481(1) . 4_454 ? F(18) N(1) 3.12(1) . 4_454 ? F(18) C(47) 3.30(1) . 1_455 ? F(18) C(35) 3.44(1) . 4_454 ? F(18) C(99) 3.5307(7) . 4_454 ? F(18) N(8) 3.58(1) . 1_455 ? F(19) C(47) 3.36(1) . 1_455 ? F(19) C(35) 3.45(1) . 4_454 ? F(19) N(1) 3.57(1) . 4_454 ? F(20) C(39) 3.49(1) . 4_554 ? F(20) N(4) 3.59(1) . 4_554 ? F(22) C(70) 3.33(1) . 3_757 ? F(22) C(69) 3.57(1) . 3_757 ? F(23) C(70) 3.16(1) . 3_757 ? F(23) C(46) 3.20(1) . 1_455 ? F(23) N(7) 3.43(1) . 1_455 ? F(24) O(6) 2.998(7) . 1_455 ? F(24) C(46) 3.35(2) . 1_455 ? F(25) O(6) 3.088(7) . 1_455 ? F(25) C(99) 3.3186(5) . 4_454 ? F(25) C(24) 3.58(1) . 1_455 ? O(1) C(102) 3.394(7) . 4_555 ? O(2) C(102) 3.551(7) . 4_555 ? O(3) C(46) 3.37(1) . 1_455 ? O(3) N(7) 3.40(1) . 1_455 ? O(5) C(101) 3.569(7) . 4_554 ? O(5) C(54) 3.58(2) . 1_554 ? O(7) C(40) 3.30(1) . 1_655 ? O(7) N(4) 3.35(1) . 1_655 ? O(11) C(39) 3.39(1) . 4_554 ? O(13) O(17) 3.19(1) . . ? O(13) C(8) 3.36(2) . . ? O(13) C(34) 3.51(2) . . ? O(14) C(44) 3.41(2) . . ? O(16) C(52) 3.44(1) . 3_858 ? O(17) N(6) 3.40(1) . 4_555 ? O(17) N(1) 3.59(1) . . ? O(18) N(6) 3.15(1) . 4_555 ? O(18) C(43) 3.24(1) . 4_555 ? N(1) C(94) 3.47(3) . 4_555 ? N(2) C(88) 3.39(2) . 1_656 ? N(2) C(86) 3.50(2) . 1_656 ? N(3) C(43) 3.46(2) . 4_555 ? N(4) C(32) 3.44(2) . 1_455 ? N(4) C(47) 3.47(2) . 1_455 ? N(4) N(8) 3.55(2) . 1_455 ? N(6) C(100) 3.27(1) . 4_554 ? N(6) C(94) 3.57(3) . . ? N(7) C(16) 3.33(2) . 1_655 ? N(8) C(35) 3.31(2) . 4_554 ? C(8) C(102) 3.39(1) . 4_555 ? C(24) C(99) 3.24(1) . 4_554 ? C(52) C(95) 3.60(1) . 3_858 ? C(61) C(98) 3.56(2) . . ? C(61) C(79) 3.59(2) . 3_858 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------