# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General2 _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 #TrackingRef '8025_web_deposit_cif_file_1_YusukeKuramochi_ #1320648494.crystal2.cif' _audit_creation_date 2011-10-14 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Yusuke Kuramochi' _publ_contact_author_email kuramo@kitasato-u.ac.jp _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_footnote _publ_author_address ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; _publ_author_name 'Yusuke Kuramochi' #============================================================================== data_crystal1 _database_code_depnum_ccdc_archive 'CCDC 852900' #TrackingRef '8024_web_deposit_cif_file_0_YusukeKuramochi_ #1320648494.crystal1.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C55 H36 Eu F18 O10 P3' _chemical_formula_moiety 'C52 H34 Eu F18 O9 P3, 0.5(C6), H2 O' _chemical_formula_weight 1443.74 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.9436(4) _cell_length_b 22.1598(4) _cell_length_c 23.0298(6) _cell_angle_alpha 90.0000 _cell_angle_beta 101.2349(9) _cell_angle_gamma 90.0000 _cell_volume 6479.0(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 46554 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2864.00 _exptl_absorpt_coefficient_mu 1.142 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.542 _exptl_absorpt_correction_T_max 0.892 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 193 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 61646 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14741 _reflns_number_gt 12417 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.1318 _refine_ls_number_restraints 11 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 14741 _refine_ls_number_parameters 937 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0851P)^2^+3.8157P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.003 _refine_diff_density_max 1.410 _refine_diff_density_min -0.790 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00013(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Eu Eu -0.1578 3.6682 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu(1) Eu 0.279255(12) 0.183965(6) 0.655075(6) 0.03806(7) Uani 1.0 1 d . . . P(1) P 0.16976(6) 0.06994(3) 0.74130(3) 0.03448(16) Uani 1.0 1 d . . . P(2) P 0.39536(6) 0.04893(3) 0.73656(3) 0.03515(16) Uani 1.0 1 d . . . P(3) P 0.22748(6) 0.02236(3) 0.63142(3) 0.03381(16) Uani 1.0 1 d . . . F(1A) F -0.0534(18) 0.2403(13) 0.7525(12) 0.105(7) Uani 0.46(6) 1 d P A 1 F(1B) F -0.009(4) 0.2263(9) 0.7730(15) 0.144(9) Uani 0.54(6) 1 d P A 2 F(2A) F -0.048(3) 0.3270(11) 0.7218(16) 0.116(7) Uani 0.46(6) 1 d P A 1 F(2B) F -0.0694(19) 0.3099(18) 0.7282(14) 0.146(11) Uani 0.54(6) 1 d P A 2 F(3A) F 0.085(2) 0.2985(13) 0.7792(12) 0.145(12) Uani 0.46(6) 1 d P A 1 F(3B) F 0.0774(12) 0.3048(7) 0.7855(7) 0.074(4) Uani 0.54(6) 1 d P A 2 F(4) F -0.0209(5) 0.28097(17) 0.49858(18) 0.149(2) Uani 1.0 1 d . . . F(5) F -0.1413(4) 0.2343(3) 0.5271(2) 0.179(3) Uani 1.0 1 d . . . F(6) F -0.0327(4) 0.18628(13) 0.48958(14) 0.1046(13) Uani 1.0 1 d . . . F(7A) F 0.2242(18) 0.4024(6) 0.5973(11) 0.125(7) Uani 0.47(4) 1 d P B 1 F(7B) F 0.2019(19) 0.3969(8) 0.5729(19) 0.207(12) Uani 0.53(4) 1 d P B 2 F(8A) F 0.275(3) 0.4038(7) 0.5206(7) 0.106(7) Uani 0.47(4) 1 d P B 1 F(8B) F 0.337(3) 0.4049(7) 0.5284(10) 0.130(8) Uani 0.53(4) 1 d P B 2 F(9A) F 0.3792(10) 0.4037(6) 0.6059(10) 0.112(6) Uani 0.47(4) 1 d P B 1 F(9B) F 0.359(3) 0.3996(6) 0.6183(7) 0.176(11) Uani 0.53(4) 1 d P B 2 F(10A) F 0.255(4) 0.177(4) 0.4206(19) 0.133(19) Uani 0.28(3) 1 d P C 1 F(10B) F 0.249(2) 0.1488(8) 0.4406(7) 0.089(8) Uani 0.38(3) 1 d P C 2 F(10C) F 0.235(4) 0.203(4) 0.4157(19) 0.18(3) Uani 0.34(4) 1 d P C 3 F(11A) F 0.383(3) 0.1326(12) 0.4697(12) 0.082(7) Uani 0.28(3) 1 d P C 1 F(11B) F 0.4032(11) 0.1795(15) 0.4491(10) 0.117(12) Uani 0.38(3) 1 d P C 2 F(11C) F 0.343(5) 0.1395(13) 0.4537(12) 0.138(18) Uani 0.34(4) 1 d P C 3 F(12A) F 0.385(5) 0.2226(17) 0.4259(16) 0.106(18) Uani 0.28(3) 1 d P C 1 F(12B) F 0.280(3) 0.2340(6) 0.4094(6) 0.096(8) Uani 0.38(3) 1 d P C 2 F(12C) F 0.411(3) 0.2171(17) 0.4412(16) 0.082(7) Uani 0.34(4) 1 d P C 3 F(13) F 0.5475(4) 0.32401(14) 0.83389(17) 0.1141(13) Uani 1.0 1 d . . . F(14) F 0.5201(3) 0.23568(13) 0.86347(13) 0.1027(11) Uani 1.0 1 d . . . F(15) F 0.3935(3) 0.29777(16) 0.84161(14) 0.0996(11) Uani 1.0 1 d . . . F(21A) F 0.7163(16) 0.1813(14) 0.6977(14) 0.188(11) Uani 0.40(3) 1 d P D 1 F(21B) F 0.6739(15) 0.1715(6) 0.6423(17) 0.186(15) Uani 0.60(3) 1 d P D 2 F(22A) F 0.6368(17) 0.1920(18) 0.6105(13) 0.154(17) Uani 0.40(3) 1 d P D 1 F(22B) F 0.6145(9) 0.2484(12) 0.5931(6) 0.161(6) Uani 0.60(3) 1 d P D 2 F(23A) F 0.699(3) 0.2671(14) 0.6594(18) 0.146(12) Uani 0.40(3) 1 d P D 1 F(23B) F 0.7150(12) 0.2568(11) 0.6791(12) 0.140(8) Uani 0.60(3) 1 d P D 2 O(1) O 0.15785(19) 0.24534(10) 0.70196(10) 0.0452(5) Uani 1.0 1 d . . . O(2) O 0.2904(2) 0.28827(10) 0.62087(10) 0.0482(6) Uani 1.0 1 d . . . O(3) O 0.36830(19) 0.23899(10) 0.74178(10) 0.0488(6) Uani 1.0 1 d . . . O(4) O 0.15801(17) 0.12494(9) 0.70255(9) 0.0397(5) Uani 1.0 1 d . . . O(5) O 0.38865(17) 0.11582(9) 0.72693(9) 0.0405(5) Uani 1.0 1 d . . . O(6) O 0.26565(17) 0.08192(9) 0.61336(9) 0.0390(5) Uani 1.0 1 d . . . O(7) O 0.3057(3) 0.18151(10) 0.55343(12) 0.0541(7) Uani 1.0 1 d . . . O(8) O 0.1158(2) 0.20084(11) 0.58562(10) 0.0494(6) Uani 1.0 1 d . . . O(9) O 0.4636(2) 0.19986(12) 0.64750(13) 0.0565(7) Uani 1.0 1 d . . . O(10) O 0.2450(3) -0.13194(13) 0.77016(15) 0.0678(8) Uani 1.0 1 d . . . C(1) C 0.2613(3) 0.01739(12) 0.71364(12) 0.0333(6) Uani 1.0 1 d . . . C(2) C 0.0481(3) 0.03117(14) 0.73940(13) 0.0405(7) Uani 1.0 1 d . . . C(3) C -0.0444(3) 0.06440(18) 0.72142(17) 0.0536(9) Uani 1.0 1 d . . . C(4) C -0.1406(4) 0.0379(3) 0.7229(2) 0.0705(12) Uani 1.0 1 d . . . C(5) C -0.1456(4) -0.0204(3) 0.7424(2) 0.0760(14) Uani 1.0 1 d . . . C(6) C -0.0549(4) -0.0536(2) 0.76002(17) 0.0618(10) Uani 1.0 1 d . . . C(7) C 0.0427(3) -0.02806(15) 0.75850(15) 0.0485(8) Uani 1.0 1 d . . . C(8) C 0.2179(3) 0.08877(14) 0.81758(13) 0.0401(7) Uani 1.0 1 d . . . C(9) C 0.2211(3) 0.04572(16) 0.86258(15) 0.0502(8) Uani 1.0 1 d . . . C(10) C 0.2549(4) 0.0624(2) 0.92097(17) 0.0669(12) Uani 1.0 1 d . . . C(11) C 0.2841(4) 0.1217(2) 0.93482(17) 0.0715(13) Uani 1.0 1 d . . . C(12) C 0.2803(4) 0.1639(2) 0.89137(19) 0.0678(12) Uani 1.0 1 d . . . C(13) C 0.2473(4) 0.14829(16) 0.83188(16) 0.0518(8) Uani 1.0 1 d . . . C(14) C 0.4456(3) 0.03031(16) 0.81275(14) 0.0448(7) Uani 1.0 1 d . . . C(15) C 0.4960(4) 0.0767(3) 0.84808(17) 0.0654(11) Uani 1.0 1 d . . . C(16) C 0.5427(5) 0.0643(3) 0.9072(2) 0.0922(17) Uani 1.0 1 d . . . C(17) C 0.5419(5) 0.0073(4) 0.9287(2) 0.0947(18) Uani 1.0 1 d . . . C(18) C 0.4922(4) -0.0393(3) 0.8937(3) 0.0834(16) Uani 1.0 1 d . . . C(19) C 0.4418(3) -0.02827(19) 0.83527(17) 0.0578(9) Uani 1.0 1 d . . . C(20) C 0.4831(3) 0.01365(14) 0.69509(13) 0.0382(7) Uani 1.0 1 d . . . C(21) C 0.5051(3) -0.04803(15) 0.69870(15) 0.0455(7) Uani 1.0 1 d . . . C(22) C 0.5752(3) -0.07254(17) 0.66701(17) 0.0523(9) Uani 1.0 1 d . . . C(23) C 0.6262(3) -0.03556(18) 0.63317(18) 0.0567(9) Uani 1.0 1 d . . . C(24) C 0.6050(3) 0.02597(18) 0.62982(17) 0.0535(9) Uani 1.0 1 d . . . C(25) C 0.5330(3) 0.05035(16) 0.66026(15) 0.0458(7) Uani 1.0 1 d . . . C(26) C 0.2893(3) -0.03980(14) 0.60117(13) 0.0393(7) Uani 1.0 1 d . . . C(27) C 0.3469(3) -0.02611(17) 0.55744(14) 0.0481(8) Uani 1.0 1 d . . . C(28) C 0.3881(4) -0.0724(3) 0.52864(16) 0.0649(11) Uani 1.0 1 d . . . C(29) C 0.3704(4) -0.1320(3) 0.5422(2) 0.0720(13) Uani 1.0 1 d . . . C(30) C 0.3153(4) -0.14597(18) 0.5869(2) 0.0638(11) Uani 1.0 1 d . . . C(31) C 0.2749(3) -0.09967(15) 0.61584(17) 0.0494(8) Uani 1.0 1 d . . . C(32) C 0.0884(3) 0.01185(13) 0.60587(12) 0.0364(6) Uani 1.0 1 d . . . C(33) C 0.0364(3) -0.04084(15) 0.61665(14) 0.0444(7) Uani 1.0 1 d . . . C(34) C -0.0697(3) -0.04765(17) 0.59283(16) 0.0525(9) Uani 1.0 1 d . . . C(35) C -0.1234(3) -0.00316(18) 0.55851(15) 0.0526(9) Uani 1.0 1 d . . . C(36) C -0.0729(3) 0.04902(17) 0.54672(16) 0.0517(9) Uani 1.0 1 d . . . C(37) C 0.0333(3) 0.05726(14) 0.57029(14) 0.0432(7) Uani 1.0 1 d . . . C(38) C 0.0124(4) 0.2771(3) 0.7404(3) 0.0748(13) Uani 1.0 1 d . . . C(39) C 0.0616(3) 0.25577(15) 0.68900(18) 0.0518(9) Uani 1.0 1 d . . . C(40) C -0.0050(4) 0.2492(2) 0.6342(2) 0.0691(12) Uani 1.0 1 d . . . C(41) C 0.0299(4) 0.22501(16) 0.58643(17) 0.0582(10) Uani 1.0 1 d . . . C(42) C -0.0433(5) 0.2300(3) 0.5247(3) 0.0914(18) Uani 1.0 1 d . . . C(43) C 0.2967(5) 0.37957(19) 0.5720(2) 0.0724(14) Uani 1.0 1 d . . . C(44) C 0.2980(4) 0.31031(14) 0.57259(17) 0.0489(9) Uani 1.0 1 d . . . C(45) C 0.3057(4) 0.28223(17) 0.51975(17) 0.0602(10) Uani 1.0 1 d . . . C(46) C 0.3097(3) 0.21931(16) 0.51544(15) 0.0482(8) Uani 1.0 1 d . . . C(47) C 0.3200(6) 0.1930(2) 0.4549(3) 0.0718(14) Uani 1.0 1 d . . . C(48) C 0.4801(4) 0.27846(19) 0.8259(2) 0.0721(13) Uani 1.0 1 d . . . C(49) C 0.4611(4) 0.25396(15) 0.76135(18) 0.0575(10) Uani 1.0 1 d . . . C(50) C 0.5470(4) 0.2504(3) 0.7347(3) 0.0791(15) Uani 1.0 1 d . . . C(51) C 0.5414(4) 0.22396(19) 0.6794(3) 0.0688(12) Uani 1.0 1 d . . . C(52) C 0.6415(6) 0.2217(4) 0.6517(5) 0.114(3) Uani 1.0 1 d . . . C(53) C 0.2662(16) 0.6014(9) 0.3988(10) 0.156(7) Uiso 0.5000 1 d PD . . C(54) C 0.3474(15) 0.5575(8) 0.4147(9) 0.146(7) Uiso 0.5000 1 d PD . . C(55) C 0.3413(16) 0.4910(9) 0.3980(10) 0.157(7) Uiso 0.5000 1 d PD . . C(56) C 0.4228(16) 0.4491(9) 0.3988(10) 0.154(7) Uiso 0.5000 1 d PD . . C(57) C 0.3900(16) 0.3875(9) 0.3740(10) 0.164(8) Uiso 0.5000 1 d PD . . C(58A) C 0.4815(16) 0.3513(10) 0.3967(10) 0.099(8) Uiso 0.302(13) 1 d PD E 1 C(58B) C 0.298(2) 0.3557(13) 0.3422(13) 0.087(10) Uiso 0.199(13) 1 d PD E 2 H(1) H 0.2560 -0.0248 0.7282 0.0400 Uiso 1.0 1 calc R . . H(2) H -0.0412 0.1049 0.7083 0.0644 Uiso 1.0 1 calc R . . H(3) H -0.2037 0.0602 0.7104 0.0847 Uiso 1.0 1 calc R . . H(4) H -0.2120 -0.0380 0.7438 0.0912 Uiso 1.0 1 calc R . . H(5) H -0.0590 -0.0940 0.7732 0.0742 Uiso 1.0 1 calc R . . H(6) H 0.1052 -0.0510 0.7704 0.0581 Uiso 1.0 1 calc R . . H(7) H 0.2001 0.0053 0.8529 0.0602 Uiso 1.0 1 calc R . . H(8) H 0.2581 0.0334 0.9516 0.0803 Uiso 1.0 1 calc R . . H(9) H 0.3070 0.1331 0.9750 0.0857 Uiso 1.0 1 calc R . . H(10) H 0.3003 0.2044 0.9017 0.0813 Uiso 1.0 1 calc R . . H(11) H 0.2450 0.1777 0.8017 0.0622 Uiso 1.0 1 calc R . . H(12) H 0.4988 0.1162 0.8324 0.0785 Uiso 1.0 1 calc R . . H(13) H 0.5751 0.0959 0.9321 0.1106 Uiso 1.0 1 calc R . . H(14) H 0.5758 -0.0008 0.9684 0.1136 Uiso 1.0 1 calc R . . H(15) H 0.4925 -0.0789 0.9095 0.1001 Uiso 1.0 1 calc R . . H(16) H 0.4058 -0.0597 0.8114 0.0694 Uiso 1.0 1 calc R . . H(17) H 0.4718 -0.0732 0.7230 0.0546 Uiso 1.0 1 calc R . . H(18) H 0.5885 -0.1147 0.6685 0.0628 Uiso 1.0 1 calc R . . H(19) H 0.6758 -0.0522 0.6122 0.0680 Uiso 1.0 1 calc R . . H(20) H 0.6401 0.0513 0.6066 0.0642 Uiso 1.0 1 calc R . . H(21) H 0.5175 0.0923 0.6573 0.0549 Uiso 1.0 1 calc R . . H(22) H 0.3577 0.0147 0.5476 0.0578 Uiso 1.0 1 calc R . . H(23) H 0.4285 -0.0633 0.4995 0.0778 Uiso 1.0 1 calc R . . H(24) H 0.3961 -0.1636 0.5209 0.0864 Uiso 1.0 1 calc R . . H(25) H 0.3056 -0.1868 0.5972 0.0765 Uiso 1.0 1 calc R . . H(26) H 0.2369 -0.1088 0.6461 0.0593 Uiso 1.0 1 calc R . . H(27) H 0.0737 -0.0720 0.6403 0.0533 Uiso 1.0 1 calc R . . H(28) H -0.1053 -0.0834 0.6004 0.0630 Uiso 1.0 1 calc R . . H(29) H -0.1964 -0.0082 0.5426 0.0631 Uiso 1.0 1 calc R . . H(30) H -0.1110 0.0794 0.5224 0.0621 Uiso 1.0 1 calc R . . H(31) H 0.0682 0.0932 0.5624 0.0518 Uiso 1.0 1 calc R . . H(32) H -0.0763 0.2617 0.6296 0.0830 Uiso 1.0 1 calc R . . H(33) H 0.3084 0.3062 0.4859 0.0723 Uiso 1.0 1 calc R . . H(34) H 0.6124 0.2664 0.7547 0.0949 Uiso 1.0 1 calc R . . H(35) H 0.192(7) -0.148(5) 0.742(3) 0.25(6) Uiso 1.0 1 d . . . H(36) H 0.239(7) -0.148(4) 0.8067(18) 0.17(4) Uiso 1.0 1 d . . . 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 Eu(1) 0.04706(11) 0.02875(10) 0.03501(10) -0.00046(5) -0.00031(7) 0.00021(5) P(1) 0.0384(4) 0.0310(4) 0.0311(4) 0.0013(3) -0.0003(3) -0.0010(3) P(2) 0.0359(4) 0.0347(4) 0.0310(4) 0.0001(3) -0.0031(3) 0.0012(3) P(3) 0.0391(4) 0.0302(4) 0.0284(4) 0.0013(3) -0.0023(3) -0.0005(3) F(1A) 0.108(11) 0.104(13) 0.119(11) -0.050(9) 0.060(9) -0.026(8) F(1B) 0.24(2) 0.086(6) 0.142(15) -0.013(11) 0.130(15) -0.011(8) F(2A) 0.134(18) 0.082(9) 0.132(11) 0.037(8) 0.030(12) -0.035(7) F(2B) 0.068(7) 0.22(3) 0.139(14) 0.060(12) 0.000(7) -0.087(17) F(3A) 0.102(12) 0.23(3) 0.103(10) 0.010(10) 0.020(8) -0.110(13) F(3B) 0.068(6) 0.094(7) 0.066(6) -0.011(4) 0.027(4) -0.038(5) F(4) 0.210(5) 0.093(3) 0.104(3) 0.013(3) -0.067(3) 0.037(2) F(5) 0.085(3) 0.308(8) 0.115(4) 0.059(4) -0.049(3) -0.046(4) F(6) 0.137(3) 0.092(3) 0.0599(18) 0.0241(18) -0.0412(19) -0.0112(14) F(7A) 0.162(13) 0.034(4) 0.218(15) -0.005(6) 0.131(13) -0.013(6) F(7B) 0.174(13) 0.070(8) 0.37(4) 0.066(9) 0.048(18) 0.013(12) F(8A) 0.206(16) 0.039(5) 0.065(5) 0.007(8) 0.004(9) 0.016(4) F(8B) 0.28(2) 0.048(5) 0.089(10) -0.050(9) 0.096(12) -0.005(5) F(9A) 0.098(9) 0.050(5) 0.177(16) -0.032(4) -0.005(7) -0.004(6) F(9B) 0.39(3) 0.060(6) 0.079(6) -0.103(10) 0.055(10) -0.026(4) F(10A) 0.077(16) 0.24(6) 0.076(18) 0.04(3) -0.003(14) -0.07(3) F(10B) 0.132(18) 0.076(9) 0.059(8) -0.049(11) 0.014(9) -0.030(6) F(10C) 0.091(17) 0.33(7) 0.089(18) 0.10(3) -0.045(14) -0.13(4) F(11A) 0.130(15) 0.061(10) 0.068(12) 0.042(9) 0.051(11) 0.010(8) F(11B) 0.065(7) 0.16(3) 0.133(19) 0.013(12) 0.027(8) -0.09(2) F(11C) 0.29(5) 0.064(11) 0.061(12) 0.06(2) 0.03(2) -0.010(8) F(12A) 0.20(5) 0.084(15) 0.046(12) -0.05(3) 0.045(18) -0.004(9) F(12B) 0.18(3) 0.076(7) 0.034(5) -0.003(8) 0.015(9) -0.003(5) F(12C) 0.097(12) 0.089(13) 0.073(15) 0.008(11) 0.050(12) -0.011(11) F(13) 0.140(3) 0.082(2) 0.102(3) -0.047(2) -0.022(3) -0.0290(17) F(14) 0.146(3) 0.0729(18) 0.0705(18) 0.0188(18) -0.0256(19) -0.0046(14) F(15) 0.104(3) 0.107(3) 0.0733(19) 0.0242(19) -0.0204(17) -0.0441(17) F(21A) 0.092(10) 0.23(3) 0.24(3) 0.047(11) 0.032(14) -0.028(17) F(21B) 0.108(13) 0.083(6) 0.40(4) -0.013(7) 0.141(19) -0.030(13) F(22A) 0.090(12) 0.24(4) 0.151(18) -0.046(16) 0.082(13) -0.09(3) F(22B) 0.115(7) 0.225(16) 0.160(10) -0.029(8) 0.071(7) 0.047(9) F(23A) 0.15(3) 0.103(11) 0.21(3) -0.060(13) 0.12(2) -0.037(14) F(23B) 0.057(5) 0.174(16) 0.190(15) -0.053(6) 0.023(6) -0.031(10) O(1) 0.0525(14) 0.0333(11) 0.0461(13) 0.0000(9) 0.0002(10) -0.0048(9) O(2) 0.0687(16) 0.0338(12) 0.0415(12) -0.0015(10) 0.0087(11) 0.0012(9) O(3) 0.0563(14) 0.0368(12) 0.0459(13) -0.0030(10) -0.0080(11) -0.0041(9) O(4) 0.0457(12) 0.0333(11) 0.0374(11) 0.0043(9) 0.0019(9) 0.0020(8) O(5) 0.0428(12) 0.0344(11) 0.0402(11) -0.0033(9) -0.0024(9) -0.0008(9) O(6) 0.0462(12) 0.0338(11) 0.0341(11) -0.0022(9) 0.0006(9) -0.0005(8) O(7) 0.0770(19) 0.0380(13) 0.0488(15) -0.0008(11) 0.0166(14) -0.0025(10) O(8) 0.0606(15) 0.0412(12) 0.0401(12) 0.0066(11) -0.0060(11) 0.0014(10) O(9) 0.0570(16) 0.0434(13) 0.0696(17) -0.0071(12) 0.0133(13) 0.0041(12) O(10) 0.089(3) 0.0448(15) 0.0669(19) 0.0075(14) 0.0099(17) 0.0050(13) C(1) 0.0387(15) 0.0300(13) 0.0283(13) 0.0027(11) -0.0007(11) 0.0013(10) C(2) 0.0395(16) 0.0472(17) 0.0328(15) -0.0003(13) 0.0022(12) -0.0043(12) C(3) 0.0454(19) 0.058(3) 0.053(2) 0.0068(16) -0.0008(16) -0.0042(16) C(4) 0.039(2) 0.098(4) 0.071(3) 0.001(2) 0.0018(19) -0.004(3) C(5) 0.049(3) 0.112(4) 0.066(3) -0.028(3) 0.008(2) -0.008(3) C(6) 0.063(3) 0.073(3) 0.048(2) -0.025(2) 0.0071(18) 0.0011(18) C(7) 0.053(2) 0.0486(18) 0.0417(18) -0.0082(15) 0.0036(15) 0.0006(14) C(8) 0.0463(17) 0.0390(16) 0.0321(15) -0.0003(13) 0.0001(13) -0.0034(12) C(9) 0.066(3) 0.0430(18) 0.0367(16) -0.0041(15) -0.0008(15) -0.0017(14) C(10) 0.096(4) 0.064(3) 0.0350(18) -0.012(3) -0.001(2) 0.0045(16) C(11) 0.103(4) 0.069(3) 0.0364(19) -0.015(3) -0.002(2) -0.0121(17) C(12) 0.095(4) 0.051(2) 0.050(3) -0.010(3) -0.004(3) -0.0149(18) C(13) 0.067(3) 0.0406(18) 0.0443(18) -0.0022(16) 0.0010(16) -0.0053(14) C(14) 0.0392(16) 0.0579(19) 0.0330(16) 0.0051(14) -0.0035(13) 0.0039(13) C(15) 0.064(3) 0.081(3) 0.043(2) -0.008(2) -0.0105(18) -0.0067(18) C(16) 0.082(4) 0.135(5) 0.045(3) -0.009(4) -0.022(3) -0.005(3) C(17) 0.076(4) 0.158(6) 0.039(3) 0.009(4) -0.017(3) 0.019(3) C(18) 0.078(3) 0.111(4) 0.058(3) 0.026(3) 0.005(3) 0.043(3) C(19) 0.058(3) 0.068(3) 0.0441(19) 0.0093(18) 0.0017(17) 0.0157(17) C(20) 0.0343(15) 0.0406(16) 0.0360(15) 0.0012(12) -0.0021(12) 0.0004(12) C(21) 0.0428(17) 0.0439(17) 0.0474(18) 0.0023(13) 0.0027(14) 0.0033(14) C(22) 0.0490(19) 0.0479(19) 0.057(3) 0.0088(15) 0.0039(16) -0.0020(15) C(23) 0.047(2) 0.067(3) 0.055(3) 0.0026(17) 0.0087(17) -0.0122(18) C(24) 0.048(2) 0.062(3) 0.049(2) -0.0066(16) 0.0066(16) 0.0022(16) C(25) 0.0459(18) 0.0470(18) 0.0417(17) -0.0033(14) 0.0020(14) 0.0026(13) C(26) 0.0391(16) 0.0415(16) 0.0327(15) 0.0046(12) -0.0038(12) -0.0065(12) C(27) 0.0444(18) 0.064(3) 0.0326(16) 0.0070(15) -0.0005(14) 0.0019(14) C(28) 0.058(3) 0.098(4) 0.0362(18) 0.022(3) 0.0034(16) -0.0103(19) C(29) 0.066(3) 0.078(3) 0.065(3) 0.022(3) -0.006(2) -0.034(3) C(30) 0.060(3) 0.044(2) 0.081(3) 0.0083(16) -0.001(2) -0.0210(19) C(31) 0.0499(19) 0.0403(17) 0.056(2) 0.0027(14) 0.0042(16) -0.0064(14) C(32) 0.0414(15) 0.0344(14) 0.0292(14) 0.0021(12) -0.0034(12) -0.0037(11) C(33) 0.0459(18) 0.0433(17) 0.0390(17) -0.0008(13) -0.0041(14) 0.0047(13) C(34) 0.0484(19) 0.058(2) 0.0462(19) -0.0093(16) -0.0039(15) 0.0017(15) C(35) 0.0396(17) 0.071(3) 0.0409(18) -0.0002(16) -0.0073(14) 0.0043(16) C(36) 0.0481(19) 0.059(2) 0.0419(18) 0.0128(16) -0.0067(15) 0.0063(15) C(37) 0.0482(18) 0.0408(16) 0.0363(16) 0.0050(13) -0.0022(14) -0.0002(12) C(38) 0.067(3) 0.070(3) 0.091(4) -0.012(3) 0.023(3) -0.032(3) C(39) 0.053(2) 0.0363(17) 0.063(3) 0.0013(14) 0.0050(17) -0.0091(15) C(40) 0.049(3) 0.067(3) 0.083(3) 0.0172(18) -0.009(2) -0.015(3) C(41) 0.067(3) 0.0443(19) 0.052(2) 0.0087(17) -0.0162(18) -0.0010(15) C(42) 0.094(4) 0.068(3) 0.088(4) 0.025(3) -0.042(3) 0.000(3) C(43) 0.123(5) 0.040(2) 0.059(3) -0.002(3) 0.029(3) 0.0036(18) C(44) 0.065(3) 0.0326(17) 0.049(2) -0.0040(14) 0.0088(17) 0.0023(13) C(45) 0.096(3) 0.0417(19) 0.0452(19) -0.0080(19) 0.020(2) 0.0018(15) C(46) 0.059(2) 0.0428(18) 0.0435(18) -0.0076(15) 0.0122(16) -0.0083(14) C(47) 0.109(5) 0.057(3) 0.055(3) -0.019(3) 0.029(3) -0.015(2) C(48) 0.081(3) 0.048(2) 0.071(3) 0.002(2) -0.026(3) -0.0146(19) C(49) 0.061(3) 0.0347(17) 0.066(3) -0.0007(15) -0.0139(19) -0.0054(15) C(50) 0.054(3) 0.070(3) 0.105(4) -0.017(2) -0.006(3) -0.025(3) C(51) 0.055(3) 0.051(3) 0.101(4) -0.0110(18) 0.017(3) -0.003(3) C(52) 0.074(4) 0.095(5) 0.184(9) -0.031(4) 0.048(5) -0.031(6) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Eu(1) O(1) 2.479(3) yes . . Eu(1) O(2) 2.455(3) yes . . Eu(1) O(3) 2.430(3) yes . . Eu(1) O(4) 2.457(3) yes . . Eu(1) O(5) 2.472(2) yes . . Eu(1) O(6) 2.450(2) yes . . Eu(1) O(7) 2.431(3) yes . . Eu(1) O(8) 2.420(3) yes . . Eu(1) O(9) 2.451(3) yes . . P(1) O(4) 1.501(3) yes . . P(1) C(1) 1.860(3) yes . . P(1) C(2) 1.786(4) yes . . P(1) C(8) 1.795(3) yes . . P(2) O(5) 1.499(2) yes . . P(2) C(1) 1.850(3) yes . . P(2) C(14) 1.796(4) yes . . P(2) C(20) 1.799(4) yes . . P(3) O(6) 1.496(3) yes . . P(3) C(1) 1.862(3) yes . . P(3) C(26) 1.800(4) yes . . P(3) C(32) 1.797(3) yes . . F(1A) C(38) 1.25(3) yes . . F(1B) C(38) 1.41(3) yes . . F(2A) C(38) 1.37(3) yes . . F(2B) C(38) 1.27(3) yes . . F(3A) C(38) 1.25(3) yes . . F(3B) C(38) 1.350(15) yes . . F(4) C(42) 1.338(7) yes . . F(5) C(42) 1.285(8) yes . . F(6) C(42) 1.287(7) yes . . F(7A) C(43) 1.30(3) yes . . F(7B) C(43) 1.29(3) yes . . F(8A) C(43) 1.278(17) yes . . F(8B) C(43) 1.34(3) yes . . F(9A) C(43) 1.308(16) yes . . F(9B) C(43) 1.287(18) yes . . F(10A) C(47) 1.10(5) yes . . F(10B) C(47) 1.34(3) yes . . F(10C) C(47) 1.29(4) yes . . F(11A) C(47) 1.57(3) yes . . F(11B) C(47) 1.150(18) yes . . F(11C) C(47) 1.22(4) yes . . F(12A) C(47) 1.35(6) yes . . F(12B) C(47) 1.408(15) yes . . F(12C) C(47) 1.39(4) yes . . F(13) C(48) 1.324(6) yes . . F(14) C(48) 1.320(6) yes . . F(15) C(48) 1.315(7) yes . . F(21A) C(52) 1.57(3) yes . . F(21B) C(52) 1.224(19) yes . . F(22A) C(52) 1.15(4) yes . . F(22B) C(52) 1.451(19) yes . . F(23A) C(52) 1.24(3) yes . . F(23B) C(52) 1.29(2) yes . . O(1) C(39) 1.245(5) yes . . O(2) C(44) 1.236(5) yes . . O(3) C(49) 1.243(5) yes . . O(7) C(46) 1.220(5) yes . . O(8) C(41) 1.237(5) yes . . O(9) C(51) 1.245(5) yes . . C(2) C(3) 1.398(5) yes . . C(2) C(7) 1.390(5) yes . . C(3) C(4) 1.383(6) yes . . C(4) C(5) 1.374(8) yes . . C(5) C(6) 1.377(7) yes . . C(6) C(7) 1.390(6) yes . . C(8) C(9) 1.403(5) yes . . C(8) C(13) 1.394(5) yes . . C(9) C(10) 1.381(5) yes . . C(10) C(11) 1.387(7) yes . . C(11) C(12) 1.363(6) yes . . C(12) C(13) 1.397(6) yes . . C(14) C(15) 1.392(6) yes . . C(14) C(19) 1.402(6) yes . . C(15) C(16) 1.404(6) yes . . C(16) C(17) 1.358(10) yes . . C(17) C(18) 1.389(9) yes . . C(18) C(19) 1.397(6) yes . . C(20) C(21) 1.395(5) yes . . C(20) C(25) 1.387(5) yes . . C(21) C(22) 1.382(6) yes . . C(22) C(23) 1.384(6) yes . . C(23) C(24) 1.390(6) yes . . C(24) C(25) 1.381(6) yes . . C(26) C(27) 1.398(5) yes . . C(26) C(31) 1.390(5) yes . . C(27) C(28) 1.383(6) yes . . C(28) C(29) 1.387(7) yes . . C(29) C(30) 1.397(7) yes . . C(30) C(31) 1.381(6) yes . . C(32) C(33) 1.394(5) yes . . C(32) C(37) 1.402(4) yes . . C(33) C(34) 1.384(5) yes . . C(34) C(35) 1.366(5) yes . . C(35) C(36) 1.381(6) yes . . C(36) C(37) 1.388(5) yes . . C(38) C(39) 1.524(8) yes . . C(39) C(40) 1.390(6) yes . . C(40) C(41) 1.377(7) yes . . C(41) C(42) 1.550(7) yes . . C(43) C(44) 1.535(6) yes . . C(44) C(45) 1.388(6) yes . . C(45) C(46) 1.399(6) yes . . C(46) C(47) 1.541(7) yes . . C(48) C(49) 1.556(7) yes . . C(49) C(50) 1.373(7) yes . . C(50) C(51) 1.392(8) yes . . C(51) C(52) 1.552(11) yes . . C(53) C(54) 1.43(3) yes . . C(54) C(55) 1.52(3) yes . . C(55) C(56) 1.40(3) yes . . C(56) C(57) 1.51(3) yes . . C(57) C(58A) 1.44(3) yes . . C(57) C(58B) 1.45(3) yes . . O(10) H(35) 0.92(8) no . . O(10) H(36) 0.93(6) no . . C(1) H(1) 1.000 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(7) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(15) H(12) 0.950 no . . C(16) H(13) 0.950 no . . C(17) H(14) 0.950 no . . C(18) H(15) 0.950 no . . C(19) H(16) 0.950 no . . C(21) H(17) 0.950 no . . C(22) H(18) 0.950 no . . C(23) H(19) 0.950 no . . C(24) H(20) 0.950 no . . C(25) H(21) 0.950 no . . C(27) H(22) 0.950 no . . C(28) H(23) 0.950 no . . C(29) H(24) 0.950 no . . C(30) H(25) 0.950 no . . C(31) H(26) 0.950 no . . C(33) H(27) 0.950 no . . C(34) H(28) 0.950 no . . C(35) H(29) 0.950 no . . C(36) H(30) 0.950 no . . C(37) H(31) 0.950 no . . C(40) H(32) 0.950 no . . C(45) H(33) 0.950 no . . C(50) H(34) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(1) Eu(1) O(2) 72.85(9) yes . . . O(1) Eu(1) O(3) 66.81(8) yes . . . O(1) Eu(1) O(4) 65.43(8) yes . . . O(1) Eu(1) O(5) 111.87(8) yes . . . O(1) Eu(1) O(6) 132.37(8) yes . . . O(1) Eu(1) O(7) 130.66(8) yes . . . O(1) Eu(1) O(8) 69.90(8) yes . . . O(1) Eu(1) O(9) 131.34(9) yes . . . O(2) Eu(1) O(3) 75.12(8) yes . . . O(2) Eu(1) O(4) 136.59(9) yes . . . O(2) Eu(1) O(5) 136.72(8) yes . . . O(2) Eu(1) O(6) 138.36(8) yes . . . O(2) Eu(1) O(7) 71.58(8) yes . . . O(2) Eu(1) O(8) 74.99(9) yes . . . O(2) Eu(1) O(9) 73.91(9) yes . . . O(3) Eu(1) O(4) 98.24(8) yes . . . O(3) Eu(1) O(5) 68.80(7) yes . . . O(3) Eu(1) O(6) 140.51(7) yes . . . O(3) Eu(1) O(7) 132.00(9) yes . . . O(3) Eu(1) O(8) 132.78(8) yes . . . O(3) Eu(1) O(9) 70.97(10) yes . . . O(4) Eu(1) O(5) 73.09(7) yes . . . O(4) Eu(1) O(6) 71.32(8) yes . . . O(4) Eu(1) O(7) 129.67(8) yes . . . O(4) Eu(1) O(8) 79.88(8) yes . . . O(4) Eu(1) O(9) 145.39(8) yes . . . O(5) Eu(1) O(6) 71.74(7) yes . . . O(5) Eu(1) O(7) 117.46(9) yes . . . O(5) Eu(1) O(8) 148.20(8) yes . . . O(5) Eu(1) O(9) 72.36(9) yes . . . O(6) Eu(1) O(7) 67.33(8) yes . . . O(6) Eu(1) O(8) 84.07(8) yes . . . O(6) Eu(1) O(9) 95.82(9) yes . . . O(7) Eu(1) O(8) 68.66(10) yes . . . O(7) Eu(1) O(9) 67.25(10) yes . . . O(8) Eu(1) O(9) 131.96(10) yes . . . O(4) P(1) C(1) 107.60(13) yes . . . O(4) P(1) C(2) 112.91(13) yes . . . O(4) P(1) C(8) 111.64(13) yes . . . C(1) P(1) C(2) 107.91(14) yes . . . C(1) P(1) C(8) 110.98(14) yes . . . C(2) P(1) C(8) 105.77(15) yes . . . O(5) P(2) C(1) 107.90(13) yes . . . O(5) P(2) C(14) 111.79(14) yes . . . O(5) P(2) C(20) 112.06(15) yes . . . C(1) P(2) C(14) 109.44(15) yes . . . C(1) P(2) C(20) 109.79(14) yes . . . C(14) P(2) C(20) 105.84(15) yes . . . O(6) P(3) C(1) 108.06(12) yes . . . O(6) P(3) C(26) 111.83(15) yes . . . O(6) P(3) C(32) 112.79(13) yes . . . C(1) P(3) C(26) 108.32(13) yes . . . C(1) P(3) C(32) 110.32(14) yes . . . C(26) P(3) C(32) 105.45(14) yes . . . Eu(1) O(1) C(39) 133.4(3) yes . . . Eu(1) O(2) C(44) 132.9(2) yes . . . Eu(1) O(3) C(49) 134.6(3) yes . . . Eu(1) O(4) P(1) 134.22(13) yes . . . Eu(1) O(5) P(2) 135.42(12) yes . . . Eu(1) O(6) P(3) 135.04(14) yes . . . Eu(1) O(7) C(46) 135.1(3) yes . . . Eu(1) O(8) C(41) 136.8(3) yes . . . Eu(1) O(9) C(51) 135.0(4) yes . . . P(1) C(1) P(2) 106.88(14) yes . . . P(1) C(1) P(3) 105.79(13) yes . . . P(2) C(1) P(3) 106.82(16) yes . . . P(1) C(2) C(3) 117.0(3) yes . . . P(1) C(2) C(7) 123.0(3) yes . . . C(3) C(2) C(7) 119.8(4) yes . . . C(2) C(3) C(4) 119.5(4) yes . . . C(3) C(4) C(5) 120.5(4) yes . . . C(4) C(5) C(6) 120.4(5) yes . . . C(5) C(6) C(7) 120.1(5) yes . . . C(2) C(7) C(6) 119.6(4) yes . . . P(1) C(8) C(9) 121.3(3) yes . . . P(1) C(8) C(13) 118.5(3) yes . . . C(9) C(8) C(13) 120.1(3) yes . . . C(8) C(9) C(10) 119.7(4) yes . . . C(9) C(10) C(11) 119.9(4) yes . . . C(10) C(11) C(12) 120.8(4) yes . . . C(11) C(12) C(13) 120.7(4) yes . . . C(8) C(13) C(12) 118.9(4) yes . . . P(2) C(14) C(15) 116.1(3) yes . . . P(2) C(14) C(19) 122.8(3) yes . . . C(15) C(14) C(19) 120.9(4) yes . . . C(14) C(15) C(16) 119.1(5) yes . . . C(15) C(16) C(17) 120.3(5) yes . . . C(16) C(17) C(18) 120.9(5) yes . . . C(17) C(18) C(19) 120.4(6) yes . . . C(14) C(19) C(18) 118.3(4) yes . . . P(2) C(20) C(21) 122.5(3) yes . . . P(2) C(20) C(25) 117.7(3) yes . . . C(21) C(20) C(25) 119.8(4) yes . . . C(20) C(21) C(22) 120.1(4) yes . . . C(21) C(22) C(23) 119.9(4) yes . . . C(22) C(23) C(24) 120.1(4) yes . . . C(23) C(24) C(25) 120.1(4) yes . . . C(20) C(25) C(24) 120.0(4) yes . . . P(3) C(26) C(27) 116.9(3) yes . . . P(3) C(26) C(31) 123.1(3) yes . . . C(27) C(26) C(31) 119.8(4) yes . . . C(26) C(27) C(28) 119.6(4) yes . . . C(27) C(28) C(29) 120.2(4) yes . . . C(28) C(29) C(30) 120.4(5) yes . . . C(29) C(30) C(31) 119.2(4) yes . . . C(26) C(31) C(30) 120.7(4) yes . . . P(3) C(32) C(33) 122.5(3) yes . . . P(3) C(32) C(37) 117.5(3) yes . . . C(33) C(32) C(37) 119.8(3) yes . . . C(32) C(33) C(34) 119.8(3) yes . . . C(33) C(34) C(35) 120.3(4) yes . . . C(34) C(35) C(36) 120.7(4) yes . . . C(35) C(36) C(37) 120.3(4) yes . . . C(32) C(37) C(36) 119.1(3) yes . . . F(1A) C(38) F(2A) 102.8(18) yes . . . F(1A) C(38) F(3A) 122.3(18) yes . . . F(1A) C(38) C(39) 112.1(14) yes . . . F(1B) C(38) F(2B) 110(3) yes . . . F(1B) C(38) F(3B) 96.3(16) yes . . . F(1B) C(38) C(39) 108.6(15) yes . . . F(2A) C(38) F(3A) 102.6(18) yes . . . F(2A) C(38) C(39) 107.9(17) yes . . . F(2B) C(38) F(3B) 106.1(17) yes . . . F(2B) C(38) C(39) 117.5(15) yes . . . F(3A) C(38) C(39) 107.7(14) yes . . . F(3B) C(38) C(39) 116.6(8) yes . . . O(1) C(39) C(38) 114.9(4) yes . . . O(1) C(39) C(40) 127.8(4) yes . . . C(38) C(39) C(40) 117.3(4) yes . . . C(39) C(40) C(41) 121.6(4) yes . . . O(8) C(41) C(40) 128.0(4) yes . . . O(8) C(41) C(42) 114.0(4) yes . . . C(40) C(41) C(42) 117.9(4) yes . . . F(4) C(42) F(5) 105.0(6) yes . . . F(4) C(42) F(6) 107.1(5) yes . . . F(4) C(42) C(41) 109.0(5) yes . . . F(5) C(42) F(6) 108.0(5) yes . . . F(5) C(42) C(41) 113.5(5) yes . . . F(6) C(42) C(41) 113.7(5) yes . . . F(7A) C(43) F(8A) 101.9(16) yes . . . F(7A) C(43) F(9A) 98.6(13) yes . . . F(7A) C(43) C(44) 113.2(8) yes . . . F(7B) C(43) F(8B) 114(3) yes . . . F(7B) C(43) F(9B) 109(2) yes . . . F(7B) C(43) C(44) 107.9(9) yes . . . F(8A) C(43) F(9A) 112.6(15) yes . . . F(8A) C(43) C(44) 115.4(8) yes . . . F(8B) C(43) F(9B) 101.6(15) yes . . . F(8B) C(43) C(44) 114.8(9) yes . . . F(9A) C(43) C(44) 113.4(7) yes . . . F(9B) C(43) C(44) 109.4(7) yes . . . O(2) C(44) C(43) 113.6(4) yes . . . O(2) C(44) C(45) 130.1(4) yes . . . C(43) C(44) C(45) 116.3(4) yes . . . C(44) C(45) C(46) 121.3(4) yes . . . O(7) C(46) C(45) 128.8(4) yes . . . O(7) C(46) C(47) 114.4(4) yes . . . C(45) C(46) C(47) 116.9(4) yes . . . F(10A) C(47) F(11A) 100(4) yes . . . F(10A) C(47) F(12A) 106(4) yes . . . F(10A) C(47) C(46) 126(3) yes . . . F(10B) C(47) F(11B) 113.1(19) yes . . . F(10B) C(47) F(12B) 98.7(12) yes . . . F(10B) C(47) C(46) 108.9(10) yes . . . F(10C) C(47) F(11C) 109(4) yes . . . F(10C) C(47) F(12C) 115(3) yes . . . F(10C) C(47) C(46) 111(3) yes . . . F(11A) C(47) F(12A) 100(3) yes . . . F(11A) C(47) C(46) 105.0(11) yes . . . F(11B) C(47) F(12B) 107.6(18) yes . . . F(11B) C(47) C(46) 116.9(12) yes . . . F(11C) C(47) F(12C) 98(4) yes . . . F(11C) C(47) C(46) 116.9(15) yes . . . F(12A) C(47) C(46) 116.0(16) yes . . . F(12B) C(47) C(46) 110.1(8) yes . . . F(12C) C(47) C(46) 106.7(16) yes . . . F(13) C(48) F(14) 107.0(4) yes . . . F(13) C(48) F(15) 106.7(4) yes . . . F(13) C(48) C(49) 112.1(5) yes . . . F(14) C(48) F(15) 107.5(5) yes . . . F(14) C(48) C(49) 110.2(4) yes . . . F(15) C(48) C(49) 113.1(4) yes . . . O(3) C(49) C(48) 113.6(4) yes . . . O(3) C(49) C(50) 129.2(4) yes . . . C(48) C(49) C(50) 117.1(4) yes . . . C(49) C(50) C(51) 122.1(4) yes . . . O(9) C(51) C(50) 127.7(5) yes . . . O(9) C(51) C(52) 112.9(6) yes . . . C(50) C(51) C(52) 119.4(5) yes . . . F(21A) C(52) F(22A) 99(2) yes . . . F(21A) C(52) F(23A) 95.4(18) yes . . . F(21A) C(52) C(51) 101.2(12) yes . . . F(21B) C(52) F(22B) 104(2) yes . . . F(21B) C(52) F(23B) 112.9(14) yes . . . F(21B) C(52) C(51) 116.3(14) yes . . . F(22A) C(52) F(23A) 121(3) yes . . . F(22A) C(52) C(51) 116.3(13) yes . . . F(22B) C(52) F(23B) 103.4(15) yes . . . F(22B) C(52) C(51) 107.4(7) yes . . . F(23A) C(52) C(51) 115.9(19) yes . . . F(23B) C(52) C(51) 111.9(13) yes . . . C(53) C(54) C(55) 126.6(17) yes . . . C(54) C(55) C(56) 129.6(18) yes . . . C(55) C(56) C(57) 116.1(17) yes . . . C(56) C(57) C(58A) 102.4(16) yes . . . C(56) C(57) C(58B) 140.5(19) yes . . . H(35) O(10) H(36) 108(7) no . . . P(1) C(1) H(1) 112.299 no . . . P(2) C(1) H(1) 112.296 no . . . P(3) C(1) H(1) 112.306 no . . . C(2) C(3) H(2) 120.252 no . . . C(4) C(3) H(2) 120.260 no . . . C(3) C(4) H(3) 119.736 no . . . C(5) C(4) H(3) 119.734 no . . . C(4) C(5) H(4) 119.817 no . . . C(6) C(5) H(4) 119.800 no . . . C(5) C(6) H(5) 119.933 no . . . C(7) C(6) H(5) 119.925 no . . . C(2) C(7) H(6) 120.189 no . . . C(6) C(7) H(6) 120.184 no . . . C(8) C(9) H(7) 120.167 no . . . C(10) C(9) H(7) 120.177 no . . . C(9) C(10) H(8) 120.058 no . . . C(11) C(10) H(8) 120.046 no . . . C(10) C(11) H(9) 119.626 no . . . C(12) C(11) H(9) 119.611 no . . . C(11) C(12) H(10) 119.648 no . . . C(13) C(12) H(10) 119.659 no . . . C(8) C(13) H(11) 120.562 no . . . C(12) C(13) H(11) 120.534 no . . . C(14) C(15) H(12) 120.466 no . . . C(16) C(15) H(12) 120.469 no . . . C(15) C(16) H(13) 119.867 no . . . C(17) C(16) H(13) 119.867 no . . . C(16) C(17) H(14) 119.524 no . . . C(18) C(17) H(14) 119.540 no . . . C(17) C(18) H(15) 119.787 no . . . C(19) C(18) H(15) 119.767 no . . . C(14) C(19) H(16) 120.860 no . . . C(18) C(19) H(16) 120.837 no . . . C(20) C(21) H(17) 119.974 no . . . C(22) C(21) H(17) 119.975 no . . . C(21) C(22) H(18) 120.020 no . . . C(23) C(22) H(18) 120.038 no . . . C(22) C(23) H(19) 119.950 no . . . C(24) C(23) H(19) 119.948 no . . . C(23) C(24) H(20) 119.972 no . . . C(25) C(24) H(20) 119.963 no . . . C(20) C(25) H(21) 119.977 no . . . C(24) C(25) H(21) 119.989 no . . . C(26) C(27) H(22) 120.194 no . . . C(28) C(27) H(22) 120.208 no . . . C(27) C(28) H(23) 119.881 no . . . C(29) C(28) H(23) 119.905 no . . . C(28) C(29) H(24) 119.787 no . . . C(30) C(29) H(24) 119.801 no . . . C(29) C(30) H(25) 120.394 no . . . C(31) C(30) H(25) 120.420 no . . . C(26) C(31) H(26) 119.651 no . . . C(30) C(31) H(26) 119.650 no . . . C(32) C(33) H(27) 120.100 no . . . C(34) C(33) H(27) 120.108 no . . . C(33) C(34) H(28) 119.842 no . . . C(35) C(34) H(28) 119.848 no . . . C(34) C(35) H(29) 119.652 no . . . C(36) C(35) H(29) 119.648 no . . . C(35) C(36) H(30) 119.868 no . . . C(37) C(36) H(30) 119.860 no . . . C(32) C(37) H(31) 120.455 no . . . C(36) C(37) H(31) 120.456 no . . . C(39) C(40) H(32) 119.173 no . . . C(41) C(40) H(32) 119.179 no . . . C(44) C(45) H(33) 119.369 no . . . C(46) C(45) H(33) 119.376 no . . . C(49) C(50) H(34) 118.952 no . . . C(51) C(50) H(34) 118.958 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(1) Eu(1) O(2) C(44) -141.0(3) no . . . . O(2) Eu(1) O(1) C(39) 95.8(2) no . . . . O(1) Eu(1) O(3) C(49) -161.8(3) no . . . . O(3) Eu(1) O(1) C(39) 176.5(3) no . . . . O(1) Eu(1) O(4) P(1) -136.90(18) no . . . . O(4) Eu(1) O(1) C(39) -71.9(2) no . . . . O(1) Eu(1) O(5) P(2) 111.25(19) no . . . . O(5) Eu(1) O(1) C(39) -130.04(19) no . . . . O(1) Eu(1) O(6) P(3) -42.4(2) no . . . . O(6) Eu(1) O(1) C(39) -45.2(3) no . . . . O(1) Eu(1) O(7) C(46) 40.4(4) no . . . . O(7) Eu(1) O(1) C(39) 50.3(3) no . . . . O(1) Eu(1) O(8) C(41) -4.0(3) no . . . . O(8) Eu(1) O(1) C(39) 15.88(19) no . . . . O(1) Eu(1) O(9) C(51) 32.1(3) no . . . . O(9) Eu(1) O(1) C(39) 144.65(19) no . . . . O(2) Eu(1) O(3) C(49) -84.4(2) no . . . . O(3) Eu(1) O(2) C(44) 149.1(3) no . . . . O(2) Eu(1) O(4) P(1) -154.15(14) no . . . . O(4) Eu(1) O(2) C(44) -124.6(3) no . . . . O(2) Eu(1) O(5) P(2) -160.87(16) no . . . . O(5) Eu(1) O(2) C(44) 115.0(2) no . . . . O(2) Eu(1) O(6) P(3) -157.57(15) no . . . . O(6) Eu(1) O(2) C(44) -5.4(3) no . . . . O(2) Eu(1) O(7) C(46) -5.5(3) no . . . . O(7) Eu(1) O(2) C(44) 4.2(3) no . . . . O(2) Eu(1) O(8) C(41) -80.9(3) no . . . . O(8) Eu(1) O(2) C(44) -67.8(3) no . . . . O(2) Eu(1) O(9) C(51) 80.7(3) no . . . . O(9) Eu(1) O(2) C(44) 75.1(3) no . . . . O(3) Eu(1) O(4) P(1) -77.14(17) no . . . . O(4) Eu(1) O(3) C(49) 139.5(2) no . . . . O(3) Eu(1) O(5) P(2) 163.6(3) no . . . . O(5) Eu(1) O(3) C(49) 71.3(2) no . . . . O(3) Eu(1) O(6) P(3) 63.2(3) no . . . . O(6) Eu(1) O(3) C(49) 69.0(3) no . . . . O(3) Eu(1) O(7) C(46) -53.9(4) no . . . . O(7) Eu(1) O(3) C(49) -37.1(3) no . . . . O(3) Eu(1) O(8) C(41) -28.5(3) no . . . . O(8) Eu(1) O(3) C(49) -136.69(19) no . . . . O(3) Eu(1) O(9) C(51) 1.2(3) no . . . . O(9) Eu(1) O(3) C(49) -6.57(19) no . . . . O(4) Eu(1) O(5) P(2) 57.43(19) no . . . . O(5) Eu(1) O(4) P(1) -12.35(15) no . . . . O(4) Eu(1) O(6) P(3) -16.85(15) no . . . . O(6) Eu(1) O(4) P(1) 63.59(16) no . . . . O(4) Eu(1) O(7) C(46) 130.5(3) no . . . . O(7) Eu(1) O(4) P(1) 99.62(17) no . . . . O(4) Eu(1) O(8) C(41) 63.4(3) no . . . . O(8) Eu(1) O(4) P(1) 150.70(17) no . . . . O(4) Eu(1) O(9) C(51) -75.3(3) no . . . . O(9) Eu(1) O(4) P(1) -8.9(3) no . . . . O(5) Eu(1) O(6) P(3) 60.93(16) no . . . . O(6) Eu(1) O(5) P(2) -17.97(18) no . . . . O(5) Eu(1) O(7) C(46) -139.2(3) no . . . . O(7) Eu(1) O(5) P(2) -69.0(2) no . . . . O(5) Eu(1) O(8) C(41) 95.4(3) no . . . . O(8) Eu(1) O(5) P(2) 24.4(3) no . . . . O(5) Eu(1) O(9) C(51) -71.8(3) no . . . . O(9) Eu(1) O(5) P(2) -120.5(2) no . . . . O(6) Eu(1) O(7) C(46) 167.6(3) no . . . . O(7) Eu(1) O(6) P(3) -167.5(2) no . . . . O(6) Eu(1) O(8) C(41) 135.4(3) no . . . . O(8) Eu(1) O(6) P(3) -98.14(17) no . . . . O(6) Eu(1) O(9) C(51) -140.5(3) no . . . . O(9) Eu(1) O(6) P(3) 130.17(17) no . . . . O(7) Eu(1) O(8) C(41) -156.6(3) no . . . . O(8) Eu(1) O(7) C(46) 75.1(3) no . . . . O(7) Eu(1) O(9) C(51) 157.0(3) no . . . . O(9) Eu(1) O(7) C(46) -85.3(3) no . . . . O(8) Eu(1) O(9) C(51) 132.2(3) no . . . . O(9) Eu(1) O(8) C(41) -132.1(3) no . . . . O(4) P(1) C(1) P(2) 74.47(15) no . . . . O(4) P(1) C(1) P(3) -39.12(16) no . . . . C(1) P(1) O(4) Eu(1) -38.50(19) no . . . . O(4) P(1) C(2) C(3) -21.8(3) no . . . . O(4) P(1) C(2) C(7) 162.6(2) no . . . . C(2) P(1) O(4) Eu(1) -157.47(16) no . . . . O(4) P(1) C(8) C(9) 171.1(3) no . . . . O(4) P(1) C(8) C(13) -5.6(3) no . . . . C(8) P(1) O(4) Eu(1) 83.5(2) no . . . . C(1) P(1) C(2) C(3) -140.55(19) no . . . . C(1) P(1) C(2) C(7) 43.9(3) no . . . . C(2) P(1) C(1) P(2) -163.41(14) no . . . . C(2) P(1) C(1) P(3) 83.01(16) no . . . . C(1) P(1) C(8) C(9) -68.9(3) no . . . . C(1) P(1) C(8) C(13) 114.4(3) no . . . . C(8) P(1) C(1) P(2) -47.95(19) no . . . . C(8) P(1) C(1) P(3) -161.53(14) no . . . . C(2) P(1) C(8) C(9) 47.9(3) no . . . . C(2) P(1) C(8) C(13) -128.8(3) no . . . . C(8) P(1) C(2) C(3) 100.6(3) no . . . . C(8) P(1) C(2) C(7) -75.0(3) no . . . . O(5) P(2) C(1) P(1) -41.67(17) no . . . . O(5) P(2) C(1) P(3) 71.22(16) no . . . . C(1) P(2) O(5) Eu(1) -32.7(3) no . . . . O(5) P(2) C(14) C(15) -16.2(3) no . . . . O(5) P(2) C(14) C(19) 168.2(3) no . . . . C(14) P(2) O(5) Eu(1) -153.03(18) no . . . . O(5) P(2) C(20) C(21) 177.54(18) no . . . . O(5) P(2) C(20) C(25) 0.0(3) no . . . . C(20) P(2) O(5) Eu(1) 88.3(2) no . . . . C(1) P(2) C(14) C(15) -135.7(2) no . . . . C(1) P(2) C(14) C(19) 48.7(3) no . . . . C(14) P(2) C(1) P(1) 80.18(18) no . . . . C(14) P(2) C(1) P(3) -166.94(15) no . . . . C(1) P(2) C(20) C(21) -62.6(3) no . . . . C(1) P(2) C(20) C(25) 119.92(19) no . . . . C(20) P(2) C(1) P(1) -164.06(14) no . . . . C(20) P(2) C(1) P(3) -51.18(17) no . . . . C(14) P(2) C(20) C(21) 55.4(3) no . . . . C(14) P(2) C(20) C(25) -122.1(2) no . . . . C(20) P(2) C(14) C(15) 106.0(3) no . . . . C(20) P(2) C(14) C(19) -69.6(3) no . . . . O(6) P(3) C(1) P(1) 72.53(16) no . . . . O(6) P(3) C(1) P(2) -41.10(17) no . . . . C(1) P(3) O(6) Eu(1) -35.3(2) no . . . . O(6) P(3) C(26) C(27) -11.6(3) no . . . . O(6) P(3) C(26) C(31) 173.72(18) no . . . . C(26) P(3) O(6) Eu(1) -154.43(16) no . . . . O(6) P(3) C(32) C(33) 178.75(19) no . . . . O(6) P(3) C(32) C(37) 3.4(3) no . . . . C(32) P(3) O(6) Eu(1) 86.91(19) no . . . . C(1) P(3) C(26) C(27) -130.57(18) no . . . . C(1) P(3) C(26) C(31) 54.8(3) no . . . . C(26) P(3) C(1) P(1) -166.14(14) no . . . . C(26) P(3) C(1) P(2) 80.23(17) no . . . . C(1) P(3) C(32) C(33) -60.3(3) no . . . . C(1) P(3) C(32) C(37) 124.30(19) no . . . . C(32) P(3) C(1) P(1) -51.19(17) no . . . . C(32) P(3) C(1) P(2) -164.82(14) no . . . . C(26) P(3) C(32) C(33) 56.4(3) no . . . . C(26) P(3) C(32) C(37) -119.0(2) no . . . . C(32) P(3) C(26) C(27) 111.3(2) no . . . . C(32) P(3) C(26) C(31) -63.4(3) no . . . . Eu(1) O(1) C(39) C(38) 158.97(16) no . . . . Eu(1) O(1) C(39) C(40) -19.8(6) no . . . . Eu(1) O(2) C(44) C(43) 176.97(17) no . . . . Eu(1) O(2) C(44) C(45) -1.9(7) no . . . . Eu(1) O(3) C(49) C(48) -168.64(15) no . . . . Eu(1) O(3) C(49) C(50) 9.6(6) no . . . . Eu(1) O(7) C(46) C(45) 4.3(7) no . . . . Eu(1) O(7) C(46) C(47) -175.43(19) no . . . . Eu(1) O(8) C(41) C(40) -5.2(6) no . . . . Eu(1) O(8) C(41) C(42) 172.17(17) no . . . . Eu(1) O(9) C(51) C(50) 1.7(7) no . . . . Eu(1) O(9) C(51) C(52) -179.35(17) no . . . . P(1) C(2) C(3) C(4) -175.7(3) no . . . . P(1) C(2) C(7) C(6) 174.9(2) no . . . . C(3) C(2) C(7) C(6) -0.5(5) no . . . . C(7) C(2) C(3) C(4) 0.1(5) no . . . . C(2) C(3) C(4) C(5) 0.6(7) no . . . . C(3) C(4) C(5) C(6) -0.9(7) no . . . . C(4) C(5) C(6) C(7) 0.4(7) no . . . . C(5) C(6) C(7) C(2) 0.3(6) no . . . . P(1) C(8) C(9) C(10) -177.6(3) no . . . . P(1) C(8) C(13) C(12) 177.1(3) no . . . . C(9) C(8) C(13) C(12) 0.3(6) no . . . . C(13) C(8) C(9) C(10) -0.9(6) no . . . . C(8) C(9) C(10) C(11) 0.9(7) no . . . . C(9) C(10) C(11) C(12) -0.3(8) no . . . . C(10) C(11) C(12) C(13) -0.3(8) no . . . . C(11) C(12) C(13) C(8) 0.3(7) no . . . . P(2) C(14) C(15) C(16) -176.2(3) no . . . . P(2) C(14) C(19) C(18) 173.8(3) no . . . . C(15) C(14) C(19) C(18) -1.6(6) no . . . . C(19) C(14) C(15) C(16) -0.5(6) no . . . . C(14) C(15) C(16) C(17) 2.4(8) no . . . . C(15) C(16) C(17) C(18) -2.1(9) no . . . . C(16) C(17) C(18) C(19) -0.1(9) no . . . . C(17) C(18) C(19) C(14) 1.9(8) no . . . . P(2) C(20) C(21) C(22) -178.33(18) no . . . . P(2) C(20) C(25) C(24) 176.82(18) no . . . . C(21) C(20) C(25) C(24) -0.8(5) no . . . . C(25) C(20) C(21) C(22) -0.9(5) no . . . . C(20) C(21) C(22) C(23) 2.1(5) no . . . . C(21) C(22) C(23) C(24) -1.6(5) no . . . . C(22) C(23) C(24) C(25) -0.0(5) no . . . . C(23) C(24) C(25) C(20) 1.2(5) no . . . . P(3) C(26) C(27) C(28) -174.10(19) no . . . . P(3) C(26) C(31) C(30) 173.3(2) no . . . . C(27) C(26) C(31) C(30) -1.3(5) no . . . . C(31) C(26) C(27) C(28) 0.8(5) no . . . . C(26) C(27) C(28) C(29) 1.4(5) no . . . . C(27) C(28) C(29) C(30) -3.0(6) no . . . . C(28) C(29) C(30) C(31) 2.5(6) no . . . . C(29) C(30) C(31) C(26) -0.4(6) no . . . . P(3) C(32) C(33) C(34) -176.2(2) no . . . . P(3) C(32) C(37) C(36) 176.1(2) no . . . . C(33) C(32) C(37) C(36) 0.5(5) no . . . . C(37) C(32) C(33) C(34) -0.9(5) no . . . . C(32) C(33) C(34) C(35) 0.4(6) no . . . . C(33) C(34) C(35) C(36) 0.4(6) no . . . . C(34) C(35) C(36) C(37) -0.8(6) no . . . . C(35) C(36) C(37) C(32) 0.3(6) no . . . . F(1A) C(38) C(39) O(1) -115.4(13) no . . . . F(1A) C(38) C(39) C(40) 63.5(13) no . . . . F(1B) C(38) C(39) O(1) -81.9(18) no . . . . F(1B) C(38) C(39) C(40) 97.0(18) no . . . . F(2A) C(38) C(39) O(1) 132.0(13) no . . . . F(2A) C(38) C(39) C(40) -49.1(13) no . . . . F(2B) C(38) C(39) O(1) 153.1(18) no . . . . F(2B) C(38) C(39) C(40) -28.0(18) no . . . . F(3A) C(38) C(39) O(1) 21.9(15) no . . . . F(3A) C(38) C(39) C(40) -159.2(14) no . . . . F(3B) C(38) C(39) O(1) 25.4(9) no . . . . F(3B) C(38) C(39) C(40) -155.7(8) no . . . . O(1) C(39) C(40) C(41) 4.8(7) no . . . . C(38) C(39) C(40) C(41) -174.0(4) no . . . . C(39) C(40) C(41) O(8) 8.1(7) no . . . . C(39) C(40) C(41) C(42) -169.2(4) no . . . . O(8) C(41) C(42) F(4) -86.8(5) no . . . . O(8) C(41) C(42) F(5) 156.5(4) no . . . . O(8) C(41) C(42) F(6) 32.5(6) no . . . . C(40) C(41) C(42) F(4) 90.8(6) no . . . . C(40) C(41) C(42) F(5) -25.8(6) no . . . . C(40) C(41) C(42) F(6) -149.8(5) no . . . . F(7A) C(43) C(44) O(2) -44.8(12) no . . . . F(7A) C(43) C(44) C(45) 134.3(11) no . . . . F(7B) C(43) C(44) O(2) -72(2) no . . . . F(7B) C(43) C(44) C(45) 107(2) no . . . . F(8A) C(43) C(44) O(2) -161.5(16) no . . . . F(8A) C(43) C(44) C(45) 17.5(16) no . . . . F(8B) C(43) C(44) O(2) 159.8(15) no . . . . F(8B) C(43) C(44) C(45) -21.2(16) no . . . . F(9A) C(43) C(44) O(2) 66.5(12) no . . . . F(9A) C(43) C(44) C(45) -114.5(12) no . . . . F(9B) C(43) C(44) O(2) 46.4(14) no . . . . F(9B) C(43) C(44) C(45) -134.5(13) no . . . . O(2) C(44) C(45) C(46) -2.4(8) no . . . . C(43) C(44) C(45) C(46) 178.8(4) no . . . . C(44) C(45) C(46) O(7) 1.2(7) no . . . . C(44) C(45) C(46) C(47) -179.0(4) no . . . . O(7) C(46) C(47) F(10A) 83.9(6) no . . . . O(7) C(46) C(47) F(10B) 47.5(6) no . . . . O(7) C(46) C(47) F(10C) 112.1(4) no . . . . O(7) C(46) C(47) F(11A) -30.7(6) no . . . . O(7) C(46) C(47) F(11B) -82.2(6) no . . . . O(7) C(46) C(47) F(11C) -13.6(8) no . . . . O(7) C(46) C(47) F(12A) -140.2(4) no . . . . O(7) C(46) C(47) F(12B) 154.7(4) no . . . . O(7) C(46) C(47) F(12C) -122.2(4) no . . . . C(45) C(46) C(47) F(10A) -95.9(6) no . . . . C(45) C(46) C(47) F(10B) -132.3(4) no . . . . C(45) C(46) C(47) F(10C) -67.6(6) no . . . . C(45) C(46) C(47) F(11A) 149.6(4) no . . . . C(45) C(46) C(47) F(11B) 98.0(5) no . . . . C(45) C(46) C(47) F(11C) 166.7(5) no . . . . C(45) C(46) C(47) F(12A) 40.1(7) no . . . . C(45) C(46) C(47) F(12B) -25.0(7) no . . . . C(45) C(46) C(47) F(12C) 58.0(5) no . . . . F(13) C(48) C(49) O(3) -141.9(4) no . . . . F(13) C(48) C(49) C(50) 39.7(5) no . . . . F(14) C(48) C(49) O(3) 99.1(5) no . . . . F(14) C(48) C(49) C(50) -79.3(5) no . . . . F(15) C(48) C(49) O(3) -21.1(5) no . . . . F(15) C(48) C(49) C(50) 160.4(4) no . . . . O(3) C(49) C(50) C(51) -4.3(7) no . . . . C(48) C(49) C(50) C(51) 173.9(4) no . . . . C(49) C(50) C(51) O(9) -1.4(8) no . . . . C(49) C(50) C(51) C(52) 179.7(4) no . . . . O(9) C(51) C(52) F(21A) -116.2(5) no . . . . O(9) C(51) C(52) F(21B) -61.0(9) no . . . . O(9) C(51) C(52) F(22A) -10.1(9) no . . . . O(9) C(51) C(52) F(22B) 54.5(6) no . . . . O(9) C(51) C(52) F(23A) 142.1(7) no . . . . O(9) C(51) C(52) F(23B) 167.3(5) no . . . . C(50) C(51) C(52) F(21A) 62.9(6) no . . . . C(50) C(51) C(52) F(21B) 118.1(7) no . . . . C(50) C(51) C(52) F(22A) 169.0(6) no . . . . C(50) C(51) C(52) F(22B) -126.4(6) no . . . . C(50) C(51) C(52) F(23A) -38.8(9) no . . . . C(50) C(51) C(52) F(23B) -13.6(9) no . . . . C(53) C(54) C(55) C(56) 162(2) no . . . . C(54) C(55) C(56) C(57) -174.6(19) no . . . . C(55) C(56) C(57) C(58A) -163.5(18) no . . . . C(55) C(56) C(57) C(58B) 8(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P(1) O(5) 3.088(3) no . . P(1) O(6) 3.423(3) no . . P(1) C(32) 3.349(3) no . . P(2) O(4) 3.457(3) no . . P(2) O(6) 3.090(2) no . . P(2) C(8) 3.348(4) no . . P(3) O(4) 3.039(3) no . . P(3) O(5) 3.419(2) no . . P(3) C(20) 3.353(3) no . . F(1A) O(1) 3.18(3) no . . F(1A) C(40) 2.92(3) no . . F(1B) O(1) 2.98(5) no . . F(1B) C(40) 3.25(4) no . . F(2A) O(1) 3.33(3) no . . F(2A) C(40) 2.79(4) no . . F(2B) O(1) 3.43(3) no . . F(2B) C(40) 2.81(4) no . . F(3A) O(1) 2.47(3) no . . F(3A) C(40) 3.49(3) no . . F(3B) O(1) 2.703(17) no . . F(4) O(8) 2.986(5) no . . F(4) C(40) 3.169(7) no . . F(5) O(8) 3.419(5) no . . F(5) C(40) 2.759(6) no . . F(6) O(8) 2.652(4) no . . F(6) C(36) 3.394(5) no . . F(6) C(37) 3.426(5) no . . F(6) C(40) 3.564(6) no . . F(7A) O(2) 2.693(14) no . . F(7A) C(45) 3.48(2) no . . F(7B) O(2) 2.80(3) no . . F(7B) C(45) 3.23(3) no . . F(8A) O(2) 3.427(16) no . . F(8A) C(45) 2.723(16) no . . F(8B) O(2) 3.48(2) no . . F(8B) C(45) 2.750(16) no . . F(9A) O(2) 2.853(14) no . . F(9A) C(45) 3.369(17) no . . F(9B) O(2) 2.627(16) no . . F(9B) C(45) 3.432(14) no . . F(10A) O(7) 3.00(5) no . . F(10A) C(45) 3.24(7) no . . F(10B) O(7) 2.659(16) no . . F(10B) C(45) 3.475(18) no . . F(10C) O(7) 3.16(5) no . . F(10C) C(45) 2.97(6) no . . F(11A) O(7) 2.58(3) no . . F(11B) O(7) 2.92(3) no . . F(11B) C(45) 3.20(3) no . . F(11C) O(7) 2.61(4) no . . F(11C) C(45) 3.58(3) no . . F(12A) O(7) 3.42(5) no . . F(12A) C(45) 2.89(5) no . . F(12B) O(7) 3.469(13) no . . F(12B) C(45) 2.717(13) no . . F(12C) O(7) 3.25(4) no . . F(12C) C(45) 2.86(4) no . . F(13) O(3) 3.393(5) no . . F(13) C(50) 2.806(7) no . . F(14) O(3) 3.094(4) no . . F(14) C(15) 3.548(6) no . . F(14) C(50) 3.069(7) no . . F(15) O(3) 2.607(4) no . . F(15) C(12) 3.593(6) no . . F(21A) O(9) 3.28(2) no . . F(21A) C(50) 2.93(3) no . . F(21B) O(9) 2.82(2) no . . F(21B) C(24) 3.342(14) no . . F(21B) C(25) 3.316(18) no . . F(21B) C(50) 3.41(4) no . . F(22A) O(9) 2.55(3) no . . F(22A) C(50) 3.54(4) no . . F(22B) O(9) 2.738(16) no . . F(22B) C(50) 3.537(15) no . . F(23A) O(9) 3.35(3) no . . F(23A) C(50) 2.88(4) no . . F(23B) O(9) 3.434(16) no . . F(23B) C(50) 2.73(3) no . . O(1) C(41) 2.882(5) no . . O(2) C(41) 3.595(5) no . . O(2) C(46) 2.920(5) no . . O(2) C(51) 3.563(5) no . . O(3) C(13) 3.473(5) no . . O(3) C(51) 2.907(6) no . . O(4) C(3) 3.049(5) no . . O(4) C(13) 3.022(4) no . . O(4) C(32) 3.357(4) no . . O(4) C(37) 3.495(4) no . . O(4) C(39) 3.148(4) no . . O(5) C(8) 3.377(5) no . . O(5) C(13) 3.381(5) no . . O(5) C(15) 2.993(5) no . . O(5) C(25) 3.011(5) no . . O(5) C(49) 3.254(4) no . . O(5) C(51) 3.420(6) no . . O(6) C(20) 3.419(4) no . . O(6) C(25) 3.489(4) no . . O(6) C(27) 3.004(5) no . . O(6) C(37) 3.027(4) no . . O(7) C(44) 2.893(4) no . . O(8) C(37) 3.353(4) no . . O(8) C(39) 2.880(5) no . . O(8) C(44) 3.437(5) no . . O(8) C(46) 3.265(5) no . . O(9) C(25) 3.430(5) no . . O(9) C(44) 3.481(5) no . . O(9) C(46) 3.323(5) no . . O(9) C(49) 2.889(5) no . . C(1) C(7) 3.351(5) no . . C(1) C(19) 3.432(5) no . . C(1) C(21) 3.550(5) no . . C(1) C(31) 3.462(5) no . . C(1) C(33) 3.549(4) no . . C(2) C(5) 2.769(6) no . . C(2) C(9) 3.269(5) no . . C(2) C(32) 3.246(5) no . . C(2) C(33) 3.224(5) no . . C(3) C(6) 2.773(6) no . . C(4) C(7) 2.770(6) no . . C(7) C(8) 3.535(5) no . . C(7) C(9) 3.405(5) no . . C(7) C(33) 3.264(5) no . . C(8) C(11) 2.767(5) no . . C(8) C(14) 3.241(5) no . . C(8) C(15) 3.541(6) no . . C(9) C(12) 2.773(6) no . . C(9) C(14) 3.343(6) no . . C(9) C(19) 3.456(6) no . . C(10) C(13) 2.786(6) no . . C(13) C(15) 3.542(6) no . . C(14) C(17) 2.766(6) no . . C(14) C(21) 3.361(5) no . . C(15) C(18) 2.781(8) no . . C(16) C(19) 2.795(8) no . . C(19) C(20) 3.499(6) no . . C(19) C(21) 3.429(6) no . . C(20) C(23) 2.772(6) no . . C(20) C(26) 3.203(4) no . . C(20) C(27) 3.429(5) no . . C(21) C(24) 2.771(6) no . . C(21) C(26) 3.231(5) no . . C(21) C(27) 3.524(5) no . . C(21) C(31) 3.408(5) no . . C(22) C(25) 2.776(6) no . . C(25) C(27) 3.472(5) no . . C(26) C(29) 2.772(6) no . . C(26) C(33) 3.361(5) no . . C(27) C(30) 2.791(6) no . . C(28) C(31) 2.773(6) no . . C(31) C(32) 3.431(5) no . . C(31) C(33) 3.355(5) no . . C(32) C(35) 2.766(5) no . . C(33) C(36) 2.770(5) no . . C(34) C(37) 2.779(5) no . . C(55) C(58A) 3.59(3) no . . C(55) C(58B) 3.27(4) no . . F(1A) F(21A) 3.27(4) no . 1_455 F(1A) F(23A) 3.55(4) no . 1_455 F(2A) F(23A) 3.57(4) no . 1_455 F(2A) C(21) 3.31(3) no . 2_556 F(2A) C(22) 3.46(4) no . 2_556 F(2B) F(23B) 3.04(3) no . 1_455 F(2B) C(21) 3.59(4) no . 2_556 F(2B) C(22) 3.56(4) no . 2_556 F(3A) O(10) 3.08(3) no . 2_556 F(3A) C(30) 3.34(3) no . 2_556 F(3A) C(31) 3.54(3) no . 2_556 F(3B) O(10) 3.169(17) no . 2_556 F(3B) C(21) 3.473(15) no . 2_556 F(3B) C(30) 3.189(16) no . 2_556 F(3B) C(31) 3.407(15) no . 2_556 F(4) F(14) 3.278(6) no . 4_454 F(4) C(11) 3.425(7) no . 4_454 F(4) C(12) 3.426(6) no . 4_454 F(6) F(14) 3.559(5) no . 4_454 F(6) F(15) 3.374(5) no . 4_454 F(7A) O(10) 3.10(3) no . 2_556 F(7A) C(9) 3.344(14) no . 2_556 F(7A) C(10) 3.587(14) no . 2_556 F(7A) C(18) 3.13(3) no . 2_556 F(7A) C(19) 3.27(3) no . 2_556 F(7B) C(18) 3.11(3) no . 2_556 F(7B) C(19) 3.49(4) no . 2_556 F(8B) C(55) 3.57(3) no . . F(8B) C(56) 3.52(4) no . . F(9A) C(6) 3.587(19) no . 2_556 F(9A) C(7) 3.44(2) no . 2_556 F(9A) C(9) 3.533(15) no . 2_556 F(9B) O(10) 3.20(3) no . 2_556 F(9B) C(6) 3.55(2) no . 2_556 F(9B) C(7) 3.291(15) no . 2_556 F(9B) C(9) 3.456(16) no . 2_556 F(10A) F(13) 3.01(4) no . 4_454 F(10B) F(13) 3.27(2) no . 4_454 F(10B) C(23) 3.58(2) no . 3_656 F(10B) C(34) 3.21(3) no . 3_556 F(10C) F(13) 2.84(4) no . 4_454 F(10C) F(14) 3.12(5) no . 4_454 F(10C) C(48) 3.57(4) no . 4_454 F(11A) C(22) 3.56(3) no . 3_656 F(11A) C(23) 3.18(3) no . 3_656 F(11A) C(28) 3.25(3) no . 3_656 F(11A) C(29) 3.26(4) no . 3_656 F(11B) C(28) 3.56(3) no . 3_656 F(11B) C(29) 3.083(18) no . 3_656 F(11C) C(22) 3.49(4) no . 3_656 F(11C) C(23) 3.13(4) no . 3_656 F(12A) C(58A) 3.23(5) no . . F(12B) F(13) 3.42(3) no . 4_454 F(12B) F(14) 3.39(3) no . 4_454 F(12B) C(58B) 3.14(3) no . . F(12C) C(29) 3.35(4) no . 3_656 F(13) F(10A) 3.01(4) no . 4_555 F(13) F(10B) 3.27(2) no . 4_555 F(13) F(10C) 2.84(4) no . 4_555 F(13) F(12B) 3.42(3) no . 4_555 F(13) C(6) 3.482(6) no . 2_556 F(13) C(33) 3.454(5) no . 2_556 F(13) C(34) 3.291(5) no . 2_556 F(14) F(4) 3.278(6) no . 4_555 F(14) F(6) 3.559(5) no . 4_555 F(14) F(10C) 3.12(5) no . 4_555 F(14) F(12B) 3.39(3) no . 4_555 F(15) F(6) 3.374(5) no . 4_555 F(15) O(10) 3.235(5) no . 2_556 F(15) C(31) 3.421(6) no . 2_556 F(21A) F(1A) 3.27(4) no . 1_655 F(23A) F(1A) 3.55(4) no . 1_655 F(23A) F(2A) 3.57(4) no . 1_655 F(23A) C(53) 3.28(4) no . 3_666 F(23B) F(2B) 3.04(3) no . 1_655 O(1) O(10) 3.012(4) no . 2_556 O(2) O(10) 3.175(5) no . 2_556 O(3) O(10) 3.202(4) no . 2_556 O(10) F(3A) 3.08(3) no . 2_546 O(10) F(3B) 3.169(17) no . 2_546 O(10) F(7A) 3.10(3) no . 2_546 O(10) F(9B) 3.20(3) no . 2_546 O(10) F(15) 3.235(5) no . 2_546 O(10) O(1) 3.012(4) no . 2_546 O(10) O(2) 3.175(5) no . 2_546 O(10) O(3) 3.202(4) no . 2_546 O(10) C(1) 3.577(4) no . . O(10) C(7) 3.458(5) no . . O(10) C(19) 3.539(5) no . . O(10) C(39) 3.525(5) no . 2_546 C(1) O(10) 3.577(4) no . . C(4) C(24) 3.572(6) no . 1_455 C(5) C(23) 3.503(6) no . 1_455 C(6) F(9A) 3.587(19) no . 2_546 C(6) F(9B) 3.55(2) no . 2_546 C(6) F(13) 3.482(6) no . 2_546 C(7) F(9A) 3.44(2) no . 2_546 C(7) F(9B) 3.291(15) no . 2_546 C(7) O(10) 3.458(5) no . . C(9) F(7A) 3.344(14) no . 2_546 C(9) F(9A) 3.533(15) no . 2_546 C(9) F(9B) 3.456(16) no . 2_546 C(10) F(7A) 3.587(14) no . 2_546 C(11) F(4) 3.425(7) no . 4_555 C(12) F(4) 3.426(6) no . 4_555 C(18) F(7A) 3.13(3) no . 2_546 C(18) F(7B) 3.11(3) no . 2_546 C(19) F(7A) 3.27(3) no . 2_546 C(19) F(7B) 3.49(4) no . 2_546 C(19) O(10) 3.539(5) no . . C(21) F(2A) 3.31(3) no . 2_546 C(21) F(2B) 3.59(4) no . 2_546 C(21) F(3B) 3.473(15) no . 2_546 C(22) F(2A) 3.46(4) no . 2_546 C(22) F(2B) 3.56(4) no . 2_546 C(22) F(11A) 3.56(3) no . 3_656 C(22) F(11C) 3.49(4) no . 3_656 C(23) F(10B) 3.58(2) no . 3_656 C(23) F(11A) 3.18(3) no . 3_656 C(23) F(11C) 3.13(4) no . 3_656 C(23) C(5) 3.503(6) no . 1_655 C(24) C(4) 3.572(6) no . 1_655 C(27) C(35) 3.592(5) no . 3_556 C(28) F(11A) 3.25(3) no . 3_656 C(28) F(11B) 3.56(3) no . 3_656 C(29) F(11A) 3.26(4) no . 3_656 C(29) F(11B) 3.083(18) no . 3_656 C(29) F(12C) 3.35(4) no . 3_656 C(30) F(3A) 3.34(3) no . 2_546 C(30) F(3B) 3.189(16) no . 2_546 C(31) F(3A) 3.54(3) no . 2_546 C(31) F(3B) 3.407(15) no . 2_546 C(31) F(15) 3.421(6) no . 2_546 C(33) F(13) 3.454(5) no . 2_546 C(34) F(10B) 3.21(3) no . 3_556 C(34) F(13) 3.291(5) no . 2_546 C(35) C(27) 3.592(5) no . 3_556 C(35) C(37) 3.598(5) no . 3_556 C(37) C(35) 3.598(5) no . 3_556 C(39) O(10) 3.525(5) no . 2_556 C(48) F(10C) 3.57(4) no . 4_555 C(53) F(23A) 3.28(4) no . 3_666 C(55) F(8B) 3.57(3) no . . C(56) F(8B) 3.52(4) no . . C(58A) F(12A) 3.23(5) no . . C(58B) F(12B) 3.14(3) no . . Eu(1) H(11) 3.4923 no . . P(1) H(2) 2.7971 no . . P(1) H(6) 2.9232 no . . P(1) H(7) 2.9023 no . . P(1) H(11) 2.8390 no . . P(2) H(12) 2.7820 no . . P(2) H(16) 2.9483 no . . P(2) H(17) 2.9193 no . . P(2) H(21) 2.8065 no . . P(3) H(22) 2.8043 no . . P(3) H(26) 2.9264 no . . P(3) H(27) 2.9212 no . . P(3) H(31) 2.8217 no . . F(1A) H(2) 3.1838 no . . F(1A) H(32) 2.8274 no . . F(1B) H(2) 3.0643 no . . F(1B) H(11) 3.3969 no . . F(1B) H(32) 3.3404 no . . F(2A) H(32) 2.5370 no . . F(2B) H(32) 2.4950 no . . F(3A) H(11) 3.3652 no . . F(3B) H(11) 3.5298 no . . F(4) H(32) 3.2626 no . . F(5) H(30) 3.4582 no . . F(5) H(32) 2.4241 no . . F(6) H(30) 2.7395 no . . F(6) H(31) 2.8145 no . . F(7B) H(33) 3.3222 no . . F(8A) H(33) 2.3744 no . . F(8B) H(33) 2.3961 no . . F(9A) H(33) 3.4880 no . . F(10A) H(33) 3.2430 no . . F(10C) H(33) 2.8540 no . . F(11A) H(22) 3.2197 no . . F(11B) H(33) 3.2422 no . . F(11C) H(22) 3.4935 no . . F(12A) H(33) 2.6201 no . . F(12B) H(33) 2.3540 no . . F(12C) H(33) 2.6957 no . . F(13) H(34) 2.5011 no . . F(14) H(10) 3.2141 no . . F(14) H(12) 2.7417 no . . F(14) H(13) 3.4876 no . . F(14) H(34) 3.0541 no . . F(15) H(10) 2.8813 no . . F(15) H(11) 3.3052 no . . F(21A) H(20) 3.5868 no . . F(21A) H(21) 3.2310 no . . F(21A) H(34) 2.7898 no . . F(21B) H(20) 2.7965 no . . F(21B) H(21) 2.7505 no . . F(21B) H(34) 3.5445 no . . F(22A) H(20) 3.1209 no . . F(22A) H(21) 3.0131 no . . F(23A) H(34) 2.6491 no . . F(23B) H(34) 2.3960 no . . O(1) H(11) 2.7895 no . . O(1) H(32) 3.1824 no . . O(2) H(33) 3.1875 no . . O(3) H(11) 2.6737 no . . O(3) H(34) 3.1738 no . . O(4) H(1) 3.5597 no . . O(4) H(2) 2.6449 no . . O(4) H(11) 2.6165 no . . O(4) H(31) 3.2866 no . . O(5) H(1) 3.5605 no . . O(5) H(11) 3.0899 no . . O(5) H(12) 2.5663 no . . O(5) H(21) 2.5818 no . . O(6) H(1) 3.5687 no . . O(6) H(21) 3.2283 no . . O(6) H(22) 2.5756 no . . O(6) H(31) 2.6079 no . . O(7) H(33) 3.1741 no . . O(8) H(31) 2.4956 no . . O(8) H(32) 3.1636 no . . O(9) H(21) 2.4822 no . . O(9) H(34) 3.1828 no . . C(1) H(6) 3.0190 no . . C(1) H(7) 3.4612 no . . C(1) H(16) 3.1380 no . . C(1) H(17) 3.3575 no . . C(1) H(26) 3.1855 no . . C(1) H(27) 3.3279 no . . C(2) H(1) 3.0176 no . . C(2) H(3) 3.2610 no . . C(2) H(5) 3.2619 no . . C(2) H(7) 3.0048 no . . C(2) H(27) 3.2924 no . . C(3) H(4) 3.2493 no . . C(3) H(6) 3.2724 no . . C(4) H(5) 3.2430 no . . C(5) H(2) 3.2508 no . . C(5) H(6) 3.2559 no . . C(6) H(3) 3.2424 no . . C(6) H(27) 3.5114 no . . C(7) H(1) 2.9767 no . . C(7) H(2) 3.2717 no . . C(7) H(4) 3.2554 no . . C(7) H(7) 2.7749 no . . C(7) H(27) 2.9913 no . . C(8) H(1) 3.3468 no . . C(8) H(6) 3.5037 no . . C(8) H(8) 3.2677 no . . C(8) H(10) 3.2625 no . . C(9) H(1) 3.5719 no . . C(9) H(6) 3.1783 no . . C(9) H(9) 3.2515 no . . C(9) H(11) 3.2849 no . . C(10) H(10) 3.2459 no . . C(11) H(7) 3.2558 no . . C(11) H(11) 3.2548 no . . C(12) H(8) 3.2448 no . . C(12) H(12) 3.5285 no . . C(13) H(7) 3.2814 no . . C(13) H(9) 3.2541 no . . C(13) H(12) 3.3285 no . . C(14) H(1) 3.0726 no . . C(14) H(7) 3.5225 no . . C(14) H(13) 3.2689 no . . C(14) H(15) 3.2646 no . . C(14) H(17) 3.1505 no . . C(15) H(14) 3.2528 no . . C(15) H(16) 3.2903 no . . C(16) H(15) 3.2415 no . . C(17) H(12) 3.2519 no . . C(17) H(16) 3.2784 no . . C(18) H(13) 3.2464 no . . C(19) H(1) 3.0913 no . . C(19) H(7) 3.3168 no . . C(19) H(12) 3.2894 no . . C(19) H(14) 3.2717 no . . C(19) H(17) 2.8677 no . . C(20) H(1) 3.2905 no . . C(20) H(16) 3.4446 no . . C(20) H(18) 3.2643 no . . C(20) H(20) 3.2550 no . . C(20) H(22) 3.4684 no . . C(21) H(1) 3.4615 no . . C(21) H(16) 3.1239 no . . C(21) H(19) 3.2519 no . . C(21) H(21) 3.2651 no . . C(22) H(20) 3.2598 no . . C(23) H(17) 3.2523 no . . C(23) H(21) 3.2587 no . . C(24) H(18) 3.2612 no . . C(24) H(22) 3.3969 no . . C(25) H(17) 3.2638 no . . C(25) H(19) 3.2573 no . . C(25) H(22) 3.1956 no . . C(26) H(1) 3.0584 no . . C(26) H(17) 3.3786 no . . C(26) H(23) 3.2628 no . . C(26) H(25) 3.2668 no . . C(26) H(27) 3.1758 no . . C(27) H(24) 3.2566 no . . C(27) H(26) 3.2691 no . . C(28) H(25) 3.2732 no . . C(29) H(22) 3.2600 no . . C(29) H(26) 3.2550 no . . C(30) H(23) 3.2716 no . . C(31) H(1) 3.1248 no . . C(31) H(17) 3.2365 no . . C(31) H(22) 3.2713 no . . C(31) H(24) 3.2532 no . . C(31) H(27) 2.8371 no . . C(32) H(1) 3.3051 no . . C(32) H(26) 3.3186 no . . C(32) H(28) 3.2611 no . . C(32) H(30) 3.2655 no . . C(33) H(1) 3.4586 no . . C(33) H(6) 3.4869 no . . C(33) H(26) 2.9634 no . . C(33) H(29) 3.2416 no . . C(33) H(31) 3.2789 no . . C(34) H(30) 3.2414 no . . C(35) H(27) 3.2417 no . . C(35) H(31) 3.2609 no . . C(36) H(28) 3.2434 no . . C(37) H(27) 3.2778 no . . C(37) H(29) 3.2570 no . . C(38) H(32) 2.6081 no . . C(41) H(31) 3.0321 no . . C(42) H(30) 3.4480 no . . C(42) H(31) 3.3969 no . . C(42) H(32) 2.6290 no . . C(43) H(33) 2.5920 no . . C(47) H(33) 2.6197 no . . C(48) H(10) 3.5696 no . . C(48) H(34) 2.6045 no . . C(49) H(11) 3.5427 no . . C(49) H(12) 3.4528 no . . C(51) H(21) 2.9675 no . . C(52) H(21) 3.3020 no . . C(52) H(34) 2.6653 no . . H(1) H(6) 2.4135 no . . H(1) H(7) 3.1655 no . . H(1) H(16) 2.5658 no . . H(1) H(17) 3.0174 no . . H(1) H(26) 2.6315 no . . H(1) H(27) 2.9839 no . . H(2) H(3) 2.3332 no . . H(3) H(4) 2.3174 no . . H(4) H(5) 2.3235 no . . H(5) H(6) 2.3419 no . . H(6) H(7) 2.4002 no . . H(6) H(27) 2.9821 no . . H(7) H(8) 2.3347 no . . H(7) H(16) 3.3267 no . . H(8) H(9) 2.3325 no . . H(9) H(10) 2.3025 no . . H(10) H(11) 2.3496 no . . H(11) H(12) 3.4982 no . . H(12) H(13) 2.3595 no . . H(13) H(14) 2.2997 no . . H(14) H(15) 2.3292 no . . H(15) H(16) 2.3557 no . . H(16) H(17) 2.3769 no . . H(17) H(18) 2.3324 no . . H(17) H(26) 3.3013 no . . H(18) H(19) 2.3337 no . . H(19) H(20) 2.3388 no . . H(20) H(21) 2.3307 no . . H(21) H(22) 3.4042 no . . H(22) H(23) 2.3347 no . . H(23) H(24) 2.3328 no . . H(24) H(25) 2.3500 no . . H(25) H(26) 2.3318 no . . H(26) H(27) 2.2450 no . . H(27) H(28) 2.3334 no . . H(28) H(29) 2.3090 no . . H(29) H(30) 2.3244 no . . H(30) H(31) 2.3430 no . . F(2A) H(16) 3.2922 no . 2_556 F(2A) H(17) 2.6446 no . 2_556 F(2A) H(18) 2.9722 no . 2_556 F(2B) H(17) 3.0025 no . 2_556 F(2B) H(18) 2.9563 no . 2_556 F(3A) H(17) 2.9333 no . 2_556 F(3A) H(18) 3.3497 no . 2_556 F(3A) H(25) 2.9429 no . 2_556 F(3A) H(26) 3.3116 no . 2_556 F(3A) H(35) 3.24(10) no . 2_556 F(3A) H(36) 3.50(8) no . 2_556 F(3B) H(17) 2.7760 no . 2_556 F(3B) H(18) 3.1299 no . 2_556 F(3B) H(25) 2.8341 no . 2_556 F(3B) H(26) 3.2320 no . 2_556 F(3B) H(35) 3.33(9) no . 2_556 F(4) H(9) 2.9004 no . 4_454 F(4) H(10) 2.9041 no . 4_454 F(4) H(13) 3.4742 no . 4_454 F(5) H(9) 3.1955 no . 4_454 F(5) H(10) 3.1488 no . 4_454 F(5) H(25) 3.3836 no . 3_556 F(6) H(10) 3.5973 no . 4_454 F(7A) H(6) 3.5497 no . 2_556 F(7A) H(7) 2.6515 no . 2_556 F(7A) H(8) 3.1363 no . 2_556 F(7A) H(15) 2.8097 no . 2_556 F(7A) H(16) 3.0557 no . 2_556 F(7A) H(36) 2.44(6) no . 2_556 F(7B) H(7) 3.0741 no . 2_556 F(7B) H(8) 3.1369 no . 2_556 F(7B) H(13) 3.3389 no . 4_454 F(7B) H(14) 3.4961 no . 4_454 F(7B) H(15) 2.6797 no . 2_556 F(7B) H(16) 3.3784 no . 2_556 F(7B) H(36) 2.91(6) no . 2_556 F(8A) H(8) 2.9919 no . 2_556 F(8A) H(13) 2.9681 no . 4_454 F(8A) H(14) 3.3952 no . 4_454 F(8B) H(8) 3.1733 no . 2_556 F(9A) H(5) 3.2631 no . 2_556 F(9A) H(6) 2.9895 no . 2_556 F(9A) H(7) 2.7197 no . 2_556 F(9A) H(8) 3.5003 no . 2_556 F(9A) H(36) 2.99(8) no . 2_556 F(9B) H(5) 3.2293 no . 2_556 F(9B) H(6) 2.7421 no . 2_556 F(9B) H(7) 2.5914 no . 2_556 F(9B) H(8) 3.5695 no . 2_556 F(9B) H(35) 3.57(8) no . 2_556 F(9B) H(36) 2.57(8) no . 2_556 F(10A) H(18) 3.4451 no . 3_656 F(10A) H(19) 3.0498 no . 3_656 F(10A) H(28) 2.8129 no . 3_556 F(10B) H(19) 2.7312 no . 3_656 F(10B) H(28) 2.4040 no . 3_556 F(10B) H(29) 3.2311 no . 3_556 F(10C) H(28) 3.1206 no . 3_556 F(11A) H(18) 3.2991 no . 3_656 F(11A) H(19) 2.5961 no . 3_656 F(11A) H(23) 2.8564 no . 3_656 F(11A) H(24) 2.9126 no . 3_656 F(11B) H(18) 3.0837 no . 3_656 F(11B) H(19) 3.2281 no . 3_656 F(11B) H(23) 3.4312 no . 3_656 F(11B) H(24) 2.5798 no . 3_656 F(11C) H(18) 3.1562 no . 3_656 F(11C) H(19) 2.4403 no . 3_656 F(11C) H(23) 3.3915 no . 3_656 F(11C) H(24) 3.3531 no . 3_656 F(11C) H(28) 3.3298 no . 3_556 F(11C) H(29) 3.4873 no . 3_556 F(12A) H(18) 3.2921 no . 3_656 F(12A) H(24) 3.1418 no . 3_656 F(12C) H(18) 3.3948 no . 3_656 F(12C) H(24) 2.7445 no . 3_656 F(13) H(5) 3.0908 no . 2_556 F(13) H(27) 2.9138 no . 2_556 F(13) H(28) 2.5723 no . 2_556 F(13) H(35) 3.31(8) no . 2_556 F(15) H(25) 3.1873 no . 2_556 F(15) H(26) 2.7201 no . 2_556 F(15) H(27) 2.9355 no . 2_556 F(15) H(35) 2.35(8) no . 2_556 F(21A) H(2) 3.5326 no . 1_655 F(21A) H(3) 2.8699 no . 1_655 F(21B) H(3) 3.1750 no . 1_655 F(22A) H(24) 3.0387 no . 3_656 F(22B) H(24) 3.2093 no . 3_656 F(23A) H(32) 3.1236 no . 1_655 F(23B) H(32) 3.1319 no . 1_655 O(1) H(35) 3.17(10) no . 2_556 O(1) H(36) 2.74(8) no . 2_556 O(2) H(35) 3.43(8) no . 2_556 O(2) H(36) 2.28(7) no . 2_556 O(3) H(35) 2.67(11) no . 2_556 O(3) H(36) 2.97(8) no . 2_556 O(10) H(1) 2.5778 no . . O(10) H(6) 2.5489 no . . O(10) H(16) 2.6513 no . . O(10) H(17) 3.5688 no . . O(10) H(26) 2.8838 no . . C(4) H(20) 3.5160 no . 1_455 C(5) H(19) 3.4840 no . 1_455 C(7) H(35) 3.35(10) no . . C(10) H(14) 3.3140 no . 3_657 C(12) H(25) 3.5161 no . 2_556 C(17) H(8) 3.5107 no . 3_657 C(17) H(14) 3.0606 no . 3_657 C(18) H(14) 3.5713 no . 3_657 C(22) H(4) 3.0657 no . 1_655 C(23) H(3) 3.3151 no . 1_655 C(23) H(4) 2.9664 no . 1_655 C(23) H(29) 3.4443 no . 1_655 C(24) H(3) 2.8916 no . 1_655 C(24) H(4) 3.4762 no . 1_655 C(24) H(23) 3.0396 no . 3_656 C(25) H(3) 3.3868 no . 1_655 C(26) H(29) 3.4617 no . 3_556 C(26) H(30) 3.4110 no . 3_556 C(27) H(29) 2.8158 no . 3_556 C(27) H(30) 3.4510 no . 3_556 C(28) H(20) 3.0995 no . 3_656 C(28) H(29) 3.2323 no . 3_556 C(28) H(30) 3.5530 no . 3_556 C(29) H(30) 3.5919 no . 3_556 C(30) H(30) 3.5924 no . 3_556 C(31) H(30) 3.4938 no . 3_556 C(31) H(35) 3.45(8) no . . C(34) H(19) 3.4111 no . 1_455 C(35) H(19) 3.2737 no . 1_455 C(35) H(22) 3.5126 no . 3_556 C(38) H(17) 3.4187 no . 2_556 C(38) H(18) 3.5943 no . 2_556 C(39) H(36) 3.33(9) no . 2_556 C(42) H(10) 3.4663 no . 4_454 C(43) H(7) 3.2749 no . 2_556 C(43) H(8) 3.5021 no . 2_556 C(43) H(36) 2.98(5) no . 2_556 C(44) H(36) 3.06(6) no . 2_556 C(47) H(19) 3.4856 no . 3_656 C(48) H(27) 3.5053 no . 2_556 C(48) H(35) 2.95(9) no . 2_556 C(49) H(35) 2.94(10) no . 2_556 C(49) H(36) 3.51(8) no . 2_556 C(50) H(5) 3.4595 no . 2_556 C(53) H(9) 3.3018 no . 2_556 C(57) H(33) 3.4732 no . . C(58A) H(33) 3.4682 no . . C(58B) H(3) 3.5568 no . 4_554 C(58B) H(33) 3.4649 no . . H(1) O(10) 2.5778 no . . H(1) H(35) 2.8859 no . . H(1) H(36) 3.3042 no . . H(2) F(21A) 3.5326 no . 1_455 H(3) F(21A) 2.8699 no . 1_455 H(3) F(21B) 3.1750 no . 1_455 H(3) C(23) 3.3151 no . 1_455 H(3) C(24) 2.8916 no . 1_455 H(3) C(25) 3.3868 no . 1_455 H(3) C(58B) 3.5568 no . 4_455 H(3) H(19) 3.5193 no . 1_455 H(3) H(20) 2.8214 no . 1_455 H(4) C(22) 3.0657 no . 1_455 H(4) C(23) 2.9664 no . 1_455 H(4) C(24) 3.4762 no . 1_455 H(4) H(18) 3.2905 no . 1_455 H(4) H(19) 3.1115 no . 1_455 H(5) F(9A) 3.2631 no . 2_546 H(5) F(9B) 3.2293 no . 2_546 H(5) F(13) 3.0908 no . 2_546 H(5) C(50) 3.4595 no . 2_546 H(5) H(34) 3.2081 no . 2_546 H(6) F(7A) 3.5497 no . 2_546 H(6) F(9A) 2.9895 no . 2_546 H(6) F(9B) 2.7421 no . 2_546 H(6) O(10) 2.5489 no . . H(6) H(35) 2.5719 no . . H(6) H(36) 2.7866 no . . H(7) F(7A) 2.6515 no . 2_546 H(7) F(7B) 3.0741 no . 2_546 H(7) F(9A) 2.7197 no . 2_546 H(7) F(9B) 2.5914 no . 2_546 H(7) C(43) 3.2749 no . 2_546 H(8) F(7A) 3.1363 no . 2_546 H(8) F(7B) 3.1369 no . 2_546 H(8) F(8A) 2.9919 no . 2_546 H(8) F(8B) 3.1733 no . 2_546 H(8) F(9A) 3.5003 no . 2_546 H(8) F(9B) 3.5695 no . 2_546 H(8) C(17) 3.5107 no . 3_657 H(8) C(43) 3.5021 no . 2_546 H(8) H(14) 2.6440 no . 3_657 H(9) F(4) 2.9004 no . 4_555 H(9) F(5) 3.1955 no . 4_555 H(9) C(53) 3.3018 no . 2_546 H(9) H(14) 3.4374 no . 3_657 H(9) H(15) 3.5442 no . 3_657 H(10) F(4) 2.9041 no . 4_555 H(10) F(5) 3.1488 no . 4_555 H(10) F(6) 3.5973 no . 4_555 H(10) C(42) 3.4663 no . 4_555 H(10) H(25) 2.7765 no . 2_556 H(13) F(4) 3.4742 no . 4_555 H(13) F(7B) 3.3389 no . 4_555 H(13) F(8A) 2.9681 no . 4_555 H(14) F(7B) 3.4961 no . 4_555 H(14) F(8A) 3.3952 no . 4_555 H(14) C(10) 3.3140 no . 3_657 H(14) C(17) 3.0606 no . 3_657 H(14) C(18) 3.5713 no . 3_657 H(14) H(8) 2.6440 no . 3_657 H(14) H(9) 3.4374 no . 3_657 H(14) H(14) 2.6632 no . 3_657 H(14) H(15) 3.5763 no . 3_657 H(15) F(7A) 2.8097 no . 2_546 H(15) F(7B) 2.6797 no . 2_546 H(15) H(9) 3.5442 no . 3_657 H(15) H(14) 3.5763 no . 3_657 H(16) F(2A) 3.2922 no . 2_546 H(16) F(7A) 3.0557 no . 2_546 H(16) F(7B) 3.3784 no . 2_546 H(16) O(10) 2.6513 no . . H(16) H(35) 3.5090 no . . H(16) H(36) 2.8979 no . . H(17) F(2A) 2.6446 no . 2_546 H(17) F(2B) 3.0025 no . 2_546 H(17) F(3A) 2.9333 no . 2_546 H(17) F(3B) 2.7760 no . 2_546 H(17) O(10) 3.5688 no . . H(17) C(38) 3.4187 no . 2_546 H(18) F(2A) 2.9722 no . 2_546 H(18) F(2B) 2.9563 no . 2_546 H(18) F(3A) 3.3497 no . 2_546 H(18) F(3B) 3.1299 no . 2_546 H(18) F(10A) 3.4451 no . 3_656 H(18) F(11A) 3.2991 no . 3_656 H(18) F(11B) 3.0837 no . 3_656 H(18) F(11C) 3.1562 no . 3_656 H(18) F(12A) 3.2921 no . 3_656 H(18) F(12C) 3.3948 no . 3_656 H(18) C(38) 3.5943 no . 2_546 H(18) H(4) 3.2905 no . 1_655 H(19) F(10A) 3.0498 no . 3_656 H(19) F(10B) 2.7312 no . 3_656 H(19) F(11A) 2.5961 no . 3_656 H(19) F(11B) 3.2281 no . 3_656 H(19) F(11C) 2.4403 no . 3_656 H(19) C(5) 3.4840 no . 1_655 H(19) C(34) 3.4111 no . 1_655 H(19) C(35) 3.2737 no . 1_655 H(19) C(47) 3.4856 no . 3_656 H(19) H(3) 3.5193 no . 1_655 H(19) H(4) 3.1115 no . 1_655 H(19) H(28) 2.9802 no . 1_655 H(19) H(29) 2.7015 no . 1_655 H(20) C(4) 3.5160 no . 1_655 H(20) C(28) 3.0995 no . 3_656 H(20) H(3) 2.8214 no . 1_655 H(20) H(23) 2.4462 no . 3_656 H(20) H(29) 3.0992 no . 1_655 H(22) C(35) 3.5126 no . 3_556 H(22) H(23) 3.3410 no . 3_656 H(22) H(29) 2.6459 no . 3_556 H(23) F(11A) 2.8564 no . 3_656 H(23) F(11B) 3.4312 no . 3_656 H(23) F(11C) 3.3915 no . 3_656 H(23) C(24) 3.0396 no . 3_656 H(23) H(20) 2.4462 no . 3_656 H(23) H(22) 3.3410 no . 3_656 H(23) H(23) 3.3575 no . 3_656 H(23) H(29) 3.3679 no . 3_556 H(24) F(11A) 2.9126 no . 3_656 H(24) F(11B) 2.5798 no . 3_656 H(24) F(11C) 3.3531 no . 3_656 H(24) F(12A) 3.1418 no . 3_656 H(24) F(12C) 2.7445 no . 3_656 H(24) F(22A) 3.0387 no . 3_656 H(24) F(22B) 3.2093 no . 3_656 H(25) F(3A) 2.9429 no . 2_546 H(25) F(3B) 2.8341 no . 2_546 H(25) F(5) 3.3836 no . 3_556 H(25) F(15) 3.1873 no . 2_546 H(25) C(12) 3.5161 no . 2_546 H(25) H(10) 2.7765 no . 2_546 H(26) F(3A) 3.3116 no . 2_546 H(26) F(3B) 3.2320 no . 2_546 H(26) F(15) 2.7201 no . 2_546 H(26) O(10) 2.8838 no . . H(26) H(35) 2.5366 no . . H(27) F(13) 2.9138 no . 2_546 H(27) F(15) 2.9355 no . 2_546 H(27) C(48) 3.5053 no . 2_546 H(27) H(35) 3.0426 no . . H(28) F(10A) 2.8129 no . 3_556 H(28) F(10B) 2.4040 no . 3_556 H(28) F(10C) 3.1206 no . 3_556 H(28) F(11C) 3.3298 no . 3_556 H(28) F(13) 2.5723 no . 2_546 H(28) H(19) 2.9802 no . 1_455 H(29) F(10B) 3.2311 no . 3_556 H(29) F(11C) 3.4873 no . 3_556 H(29) C(23) 3.4443 no . 1_455 H(29) C(26) 3.4617 no . 3_556 H(29) C(27) 2.8158 no . 3_556 H(29) C(28) 3.2323 no . 3_556 H(29) H(19) 2.7015 no . 1_455 H(29) H(20) 3.0992 no . 1_455 H(29) H(22) 2.6459 no . 3_556 H(29) H(23) 3.3679 no . 3_556 H(30) C(26) 3.4110 no . 3_556 H(30) C(27) 3.4510 no . 3_556 H(30) C(28) 3.5530 no . 3_556 H(30) C(29) 3.5919 no . 3_556 H(30) C(30) 3.5924 no . 3_556 H(30) C(31) 3.4938 no . 3_556 H(32) F(23A) 3.1236 no . 1_455 H(32) F(23B) 3.1319 no . 1_455 H(33) C(57) 3.4732 no . . H(33) C(58A) 3.4682 no . . H(33) C(58B) 3.4649 no . . H(34) H(5) 3.2081 no . 2_556 H(35) F(3A) 3.24(10) no . 2_546 H(35) F(3B) 3.33(9) no . 2_546 H(35) F(9B) 3.57(8) no . 2_546 H(35) F(13) 3.31(8) no . 2_546 H(35) F(15) 2.35(8) no . 2_546 H(35) O(1) 3.17(10) no . 2_546 H(35) O(2) 3.43(8) no . 2_546 H(35) O(3) 2.67(11) no . 2_546 H(35) C(7) 3.35(10) no . . H(35) C(31) 3.45(8) no . . H(35) C(48) 2.95(9) no . 2_546 H(35) C(49) 2.94(10) no . 2_546 H(35) H(1) 2.8859 no . . H(35) H(6) 2.5719 no . . H(35) H(16) 3.5090 no . . H(35) H(26) 2.5366 no . . H(35) H(27) 3.0426 no . . H(36) F(3A) 3.50(8) no . 2_546 H(36) F(7A) 2.44(6) no . 2_546 H(36) F(7B) 2.91(6) no . 2_546 H(36) F(9A) 2.99(8) no . 2_546 H(36) F(9B) 2.57(8) no . 2_546 H(36) O(1) 2.74(8) no . 2_546 H(36) O(2) 2.28(7) no . 2_546 H(36) O(3) 2.97(8) no . 2_546 H(36) C(39) 3.33(9) no . 2_546 H(36) C(43) 2.98(5) no . 2_546 H(36) C(44) 3.06(6) no . 2_546 H(36) C(49) 3.51(8) no . 2_546 H(36) H(1) 3.3042 no . . H(36) H(6) 2.7866 no . . H(36) H(16) 2.8979 no . . #============================================================================== data_crystal2 _database_code_depnum_ccdc_archive 'CCDC 852901' #TrackingRef '8025_web_deposit_cif_file_1_YusukeKuramochi_1320648494.crystal2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C55 H40 Eu F18 O10 P3' _chemical_formula_moiety 'C52 H34 Eu F18 O9 P3, C3 H6 O' _chemical_formula_weight 1447.77 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 13.2320(3) _cell_length_b 21.8804(4) _cell_length_c 20.1134(4) _cell_angle_alpha 90.0000 _cell_angle_beta 96.6203(7) _cell_angle_gamma 90.0000 _cell_volume 5784.42(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 69660 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 27.44 _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.662 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2880.00 _exptl_absorpt_coefficient_mu 1.279 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.574 _exptl_absorpt_correction_T_max 0.726 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 193 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 86897 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13106 _reflns_number_gt 11975 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0238 _refine_ls_wR_factor_ref 0.0577 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13106 _refine_ls_number_parameters 977 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0214P)^2^+4.8875P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.550 _refine_diff_density_min -0.760 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00063(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Eu Eu -0.1578 3.6682 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu(1) Eu 0.595364(7) 0.700084(4) 0.320303(4) 0.02166(4) Uani 1.0 1 d . . . P(1) P 0.50210(4) 0.81340(2) 0.43339(2) 0.02295(10) Uani 1.0 1 d . . . P(2) P 0.44160(4) 0.68712(2) 0.46565(2) 0.02108(9) Uani 1.0 1 d . . . P(3) P 0.33762(4) 0.75025(2) 0.34420(2) 0.02250(10) Uani 1.0 1 d . . . F(1A) F 0.8516(6) 0.9156(3) 0.3348(3) 0.097(4) Uani 0.661(18) 1 d P A 1 F(2A) F 0.8167(5) 0.8668(4) 0.4182(3) 0.087(4) Uani 0.661(18) 1 d P A 1 F(3A) F 0.9243(3) 0.8325(3) 0.3598(4) 0.089(4) Uani 0.661(18) 1 d P A 1 F(4) F 0.49456(11) 0.83590(7) 0.12701(7) 0.0490(4) Uani 1.0 1 d . . . F(5) F 0.64859(13) 0.84687(11) 0.10825(8) 0.0794(7) Uani 1.0 1 d . . . F(6) F 0.57552(17) 0.91643(8) 0.16064(10) 0.0826(7) Uani 1.0 1 d . . . F(7) F 0.87782(13) 0.63263(9) 0.18169(11) 0.0762(6) Uani 1.0 1 d . . . F(8) F 0.85682(14) 0.55315(9) 0.23668(10) 0.0768(6) Uani 1.0 1 d . . . F(9) F 0.80221(13) 0.55627(12) 0.13300(10) 0.0940(8) Uani 1.0 1 d . . . F(10) F 0.45579(12) 0.51447(7) 0.13332(9) 0.0637(5) Uani 1.0 1 d . . . F(11) F 0.38971(13) 0.60014(9) 0.10167(10) 0.0715(5) Uani 1.0 1 d . . . F(12) F 0.36213(13) 0.56284(8) 0.19544(10) 0.0735(6) Uani 1.0 1 d . . . F(13) F 0.81341(12) 0.62250(8) 0.53973(7) 0.0559(4) Uani 1.0 1 d . . . F(14) F 0.90701(13) 0.67125(9) 0.47787(9) 0.0721(6) Uani 1.0 1 d . . . F(15) F 0.91623(12) 0.57341(9) 0.48479(9) 0.0675(5) Uani 1.0 1 d . . . F(16A) F 0.6747(4) 0.44314(19) 0.3474(5) 0.097(3) Uani 0.575(11) 1 d P B 1 F(17A) F 0.5389(8) 0.4770(3) 0.2996(4) 0.114(5) Uani 0.575(11) 1 d P B 1 F(18A) F 0.5574(6) 0.4655(2) 0.4024(3) 0.087(3) Uani 0.575(11) 1 d P B 1 F(16B) F 0.6423(9) 0.4650(3) 0.2917(5) 0.096(4) Uani 0.425(11) 1 d P B 2 F(17B) F 0.5092(6) 0.4789(4) 0.3338(8) 0.106(6) Uani 0.425(11) 1 d P B 2 F(18B) F 0.6382(11) 0.4445(3) 0.3919(5) 0.118(6) Uani 0.425(11) 1 d P B 2 F(1B) F 0.7987(10) 0.9123(7) 0.3793(9) 0.136(11) Uani 0.339(18) 1 d P A 2 F(2B) F 0.8731(10) 0.8333(5) 0.4117(6) 0.095(8) Uani 0.339(18) 1 d P A 2 F(3B) F 0.9083(10) 0.8760(9) 0.3277(5) 0.113(10) Uani 0.339(18) 1 d P A 2 O(1) O 0.55633(11) 0.79760(6) 0.37430(7) 0.0262(3) Uani 1.0 1 d . . . O(2) O 0.53574(10) 0.67449(6) 0.43309(6) 0.0251(3) Uani 1.0 1 d . . . O(3) O 0.41257(10) 0.71451(6) 0.30941(7) 0.0268(3) Uani 1.0 1 d . . . O(4) O 0.74162(11) 0.77107(6) 0.33464(7) 0.0302(3) Uani 1.0 1 d . . . O(5) O 0.58360(11) 0.77300(6) 0.22800(7) 0.0296(3) Uani 1.0 1 d . . . O(6) O 0.71745(11) 0.65637(7) 0.24886(7) 0.0325(4) Uani 1.0 1 d . . . O(7) O 0.50360(11) 0.64987(6) 0.22178(7) 0.0300(3) Uani 1.0 1 d . . . O(8) O 0.73500(11) 0.66556(6) 0.39974(7) 0.0302(3) Uani 1.0 1 d . . . O(9) O 0.58697(11) 0.58918(6) 0.33250(7) 0.0296(3) Uani 1.0 1 d . . . O(10) O 0.20610(16) 0.81700(11) 0.51012(13) 0.0709(7) Uani 1.0 1 d . . . C(1) C 0.39029(14) 0.76125(8) 0.43293(9) 0.0218(4) Uani 1.0 1 d . . . C(2) C 0.45611(16) 0.89077(8) 0.42999(10) 0.0282(4) Uani 1.0 1 d . . . C(3) C 0.49238(17) 0.93000(10) 0.38323(12) 0.0357(5) Uani 1.0 1 d . . . C(4) C 0.4599(2) 0.99077(11) 0.38079(15) 0.0475(7) Uani 1.0 1 d . . . C(5) C 0.3941(2) 1.01209(11) 0.42361(15) 0.0492(7) Uani 1.0 1 d . . . C(6) C 0.3592(2) 0.97354(11) 0.47004(14) 0.0439(6) Uani 1.0 1 d . . . C(7) C 0.38900(18) 0.91271(10) 0.47347(11) 0.0350(5) Uani 1.0 1 d . . . C(8) C 0.58469(16) 0.80630(8) 0.51060(10) 0.0271(4) Uani 1.0 1 d . . . C(9) C 0.68191(17) 0.78210(10) 0.50793(11) 0.0333(5) Uani 1.0 1 d . . . C(10) C 0.74884(19) 0.77784(12) 0.56611(13) 0.0423(6) Uani 1.0 1 d . . . C(11) C 0.7196(2) 0.79658(12) 0.62678(12) 0.0448(6) Uani 1.0 1 d . . . C(12) C 0.6229(2) 0.81976(11) 0.62978(11) 0.0405(6) Uani 1.0 1 d . . . C(13) C 0.55596(19) 0.82514(9) 0.57215(10) 0.0328(5) Uani 1.0 1 d . . . C(14) C 0.46282(15) 0.69250(8) 0.55534(9) 0.0253(4) Uani 1.0 1 d . . . C(15) C 0.55165(18) 0.66684(10) 0.58747(11) 0.0346(5) Uani 1.0 1 d . . . C(16) C 0.5676(3) 0.66668(12) 0.65706(13) 0.0474(7) Uani 1.0 1 d . . . C(17) C 0.4962(3) 0.69126(13) 0.69390(12) 0.0533(8) Uani 1.0 1 d . . . C(18) C 0.4079(3) 0.71677(13) 0.66238(12) 0.0464(7) Uani 1.0 1 d . . . C(19) C 0.39051(18) 0.71745(10) 0.59295(11) 0.0336(5) Uani 1.0 1 d . . . C(20) C 0.34824(15) 0.62748(8) 0.45013(9) 0.0247(4) Uani 1.0 1 d . . . C(21) C 0.37719(19) 0.57519(10) 0.41837(11) 0.0352(5) Uani 1.0 1 d . . . C(22) C 0.3106(3) 0.52580(11) 0.40994(14) 0.0475(7) Uani 1.0 1 d . . . C(23) C 0.2158(3) 0.52950(11) 0.43175(13) 0.0473(7) Uani 1.0 1 d . . . C(24) C 0.18680(19) 0.58141(12) 0.46350(11) 0.0405(6) Uani 1.0 1 d . . . C(25) C 0.25300(17) 0.63046(10) 0.47349(10) 0.0319(5) Uani 1.0 1 d . . . C(26) C 0.21746(16) 0.71046(9) 0.33888(10) 0.0299(5) Uani 1.0 1 d . . . C(27) C 0.2114(2) 0.65422(11) 0.30605(11) 0.0395(6) Uani 1.0 1 d . . . C(28) C 0.1196(3) 0.62258(15) 0.29923(13) 0.0592(9) Uani 1.0 1 d . . . C(29) C 0.0351(3) 0.64656(17) 0.32372(15) 0.0658(10) Uani 1.0 1 d . . . C(30) C 0.0402(2) 0.70233(16) 0.35529(17) 0.0611(9) Uani 1.0 1 d . . . C(31) C 0.13151(19) 0.73443(13) 0.36305(14) 0.0458(6) Uani 1.0 1 d . . . C(32) C 0.31126(15) 0.82438(9) 0.30774(9) 0.0259(4) Uani 1.0 1 d . . . C(33) C 0.35141(17) 0.83856(10) 0.24879(11) 0.0320(5) Uani 1.0 1 d . . . C(34) C 0.3307(2) 0.89538(11) 0.21907(12) 0.0428(6) Uani 1.0 1 d . . . C(35) C 0.2707(2) 0.93685(11) 0.24774(13) 0.0458(6) Uani 1.0 1 d . . . C(36) C 0.2298(2) 0.92260(11) 0.30608(13) 0.0437(6) Uani 1.0 1 d . . . C(37) C 0.25015(18) 0.86670(10) 0.33628(11) 0.0345(5) Uani 1.0 1 d . . . C(38) C 0.83530(19) 0.86126(11) 0.35752(12) 0.0417(6) Uani 1.0 1 d . . . C(39) C 0.75198(15) 0.82433(9) 0.31518(10) 0.0291(4) Uani 1.0 1 d . . . C(40) C 0.69898(18) 0.85400(10) 0.26043(11) 0.0353(5) Uani 1.0 1 d . . . C(41) C 0.62326(16) 0.82402(9) 0.21953(10) 0.0292(4) Uani 1.0 1 d . . . C(42) C 0.58454(19) 0.85649(12) 0.15369(12) 0.0430(6) Uani 1.0 1 d . . . C(43) C 0.81156(18) 0.58899(13) 0.18870(13) 0.0450(6) Uani 1.0 1 d . . . C(44) C 0.71005(16) 0.61307(10) 0.20805(10) 0.0315(5) Uani 1.0 1 d . . . C(45) C 0.62266(17) 0.58343(10) 0.17943(11) 0.0331(5) Uani 1.0 1 d . . . C(46) C 0.52598(16) 0.60438(9) 0.18953(10) 0.0289(4) Uani 1.0 1 d . . . C(47) C 0.43344(18) 0.56978(11) 0.15522(13) 0.0412(6) Uani 1.0 1 d . . . C(48) C 0.85224(18) 0.62083(12) 0.48132(13) 0.0446(6) Uani 1.0 1 d . . . C(49) C 0.76642(16) 0.61565(10) 0.42319(10) 0.0328(5) Uani 1.0 1 d . . . C(50) C 0.73007(19) 0.55753(11) 0.40619(13) 0.0426(6) Uani 1.0 1 d . . . C(51) C 0.64221(17) 0.54928(9) 0.36223(10) 0.0316(5) Uani 1.0 1 d . . . C(52) C 0.6047(3) 0.48318(10) 0.34923(14) 0.0468(6) Uani 1.0 1 d . . . C(53) C 0.1205(2) 0.83498(13) 0.51502(13) 0.0461(6) Uani 1.0 1 d . . . C(54) C 0.0448(3) 0.79441(14) 0.54190(19) 0.0690(9) Uani 1.0 1 d . . . C(55) C 0.0885(3) 0.89760(13) 0.49302(15) 0.0552(7) Uani 1.0 1 d . . . H(1) H 0.3402 0.7779 0.4577 0.0328 Uiso 1.0 1 calc R . . H(2) H 0.5383 0.9138 0.3518 0.0314 Uiso 1.0 1 calc R . . H(3) H 0.4823 1.0145 0.3489 0.0514 Uiso 1.0 1 calc R . . H(4) H 0.3716 1.0529 0.4207 0.0595 Uiso 1.0 1 calc R . . H(5) H 0.3136 0.9867 0.4970 0.0477 Uiso 1.0 1 calc R . . H(6) H 0.3624 0.8862 0.5055 0.0419 Uiso 1.0 1 calc R . . H(7) H 0.7020 0.7691 0.4659 0.0252 Uiso 1.0 1 calc R . . H(8) H 0.8099 0.7608 0.5643 0.0427 Uiso 1.0 1 calc R . . H(9) H 0.7647 0.7930 0.6656 0.0420 Uiso 1.0 1 calc R . . H(10) H 0.6031 0.8324 0.6703 0.0458 Uiso 1.0 1 calc R . . H(11) H 0.4947 0.8418 0.5743 0.0380 Uiso 1.0 1 calc R . . H(12) H 0.6007 0.6496 0.5623 0.0327 Uiso 1.0 1 calc R . . H(13) H 0.6270 0.6496 0.6781 0.0533 Uiso 1.0 1 calc R . . H(14) H 0.5074 0.6911 0.7428 0.0711 Uiso 1.0 1 calc R . . H(15) H 0.3604 0.7353 0.6857 0.0518 Uiso 1.0 1 calc R . . H(16) H 0.3293 0.7349 0.5713 0.0356 Uiso 1.0 1 calc R . . H(17) H 0.4407 0.5732 0.4022 0.0398 Uiso 1.0 1 calc R . . H(18) H 0.3336 0.4902 0.3902 0.0633 Uiso 1.0 1 calc R . . H(19) H 0.1699 0.4963 0.4242 0.0556 Uiso 1.0 1 calc R . . H(20) H 0.1246 0.5847 0.4779 0.0510 Uiso 1.0 1 calc R . . H(21) H 0.2310 0.6646 0.4939 0.0343 Uiso 1.0 1 calc R . . H(22) H 0.2676 0.6397 0.2896 0.0263 Uiso 1.0 1 calc R . . H(23) H 0.1188 0.5869 0.2780 0.0627 Uiso 1.0 1 calc R . . H(24) H -0.0272 0.6240 0.3159 0.0910 Uiso 1.0 1 calc R . . H(25) H -0.0173 0.7210 0.3732 0.0832 Uiso 1.0 1 calc R . . H(26) H 0.1323 0.7708 0.3834 0.0484 Uiso 1.0 1 calc R . . H(27) H 0.3921 0.8118 0.2316 0.0294 Uiso 1.0 1 calc R . . H(28) H 0.3580 0.9047 0.1778 0.0531 Uiso 1.0 1 calc R . . H(29) H 0.2553 0.9750 0.2292 0.0604 Uiso 1.0 1 calc R . . H(30) H 0.1909 0.9505 0.3268 0.0537 Uiso 1.0 1 calc R . . H(31) H 0.2240 0.8586 0.3781 0.0330 Uiso 1.0 1 calc R . . H(32) H 0.7177 0.8912 0.2493 0.0412 Uiso 1.0 1 calc R . . H(33) H 0.6286 0.5492 0.1538 0.0387 Uiso 1.0 1 calc R . . H(34) H 0.7608 0.5253 0.4255 0.0551 Uiso 1.0 1 calc R . . H(35) H 0.0595 0.7518 0.5317 0.0827 Uiso 1.0 1 calc R . . H(36) H -0.0237 0.8050 0.5212 0.0827 Uiso 1.0 1 calc R . . H(37) H 0.0485 0.7997 0.5905 0.0827 Uiso 1.0 1 calc R . . H(38) H 0.0425 0.8952 0.4513 0.0662 Uiso 1.0 1 calc R . . H(39) H 0.1485 0.9217 0.4856 0.0662 Uiso 1.0 1 calc R . . H(40) H 0.0532 0.9171 0.5277 0.0662 Uiso 1.0 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu(1) 0.02582(6) 0.01876(5) 0.02054(5) -0.00069(3) 0.00325(3) -0.00104(3) P(1) 0.0297(3) 0.0185(3) 0.0214(3) -0.00443(18) 0.00645(19) -0.00217(17) P(2) 0.0261(3) 0.0181(2) 0.0193(3) -0.00228(17) 0.00406(18) 0.00012(16) P(3) 0.0254(3) 0.0211(3) 0.0210(3) -0.00044(18) 0.00280(18) 0.00061(17) F(1A) 0.122(6) 0.053(3) 0.100(5) -0.058(4) -0.047(4) 0.027(3) F(2A) 0.095(5) 0.123(7) 0.045(3) -0.064(5) 0.022(3) -0.039(4) F(3A) 0.0338(19) 0.105(4) 0.123(7) -0.001(2) -0.014(3) -0.045(5) F(4) 0.0450(8) 0.0665(10) 0.0337(7) -0.0006(7) -0.0029(6) 0.0125(7) F(5) 0.0575(11) 0.1451(19) 0.0389(9) -0.0002(11) 0.0187(8) 0.0345(10) F(6) 0.1175(17) 0.0420(10) 0.0786(13) -0.0043(10) -0.0303(12) 0.0260(9) F(7) 0.0467(10) 0.0831(14) 0.1060(16) -0.0086(9) 0.0390(10) -0.0077(11) F(8) 0.0559(11) 0.0844(14) 0.0911(14) 0.0308(10) 0.0119(10) 0.0110(11) F(9) 0.0430(10) 0.156(2) 0.0839(14) 0.0120(11) 0.0134(9) -0.0771(14) F(10) 0.0493(9) 0.0443(9) 0.0989(13) -0.0105(7) 0.0154(9) -0.0420(9) F(11) 0.0504(10) 0.0765(12) 0.0803(13) -0.0094(9) -0.0240(9) -0.0059(10) F(12) 0.0598(11) 0.0674(11) 0.1020(14) -0.0353(9) 0.0468(10) -0.0414(10) F(13) 0.0543(9) 0.0736(11) 0.0370(8) -0.0083(8) -0.0072(7) 0.0081(7) F(14) 0.0567(10) 0.0766(12) 0.0757(12) -0.0342(9) -0.0237(9) 0.0365(10) F(15) 0.0386(9) 0.0786(12) 0.0821(12) 0.0143(8) -0.0070(8) 0.0212(10) F(16A) 0.082(3) 0.035(3) 0.177(9) 0.0179(19) 0.027(5) -0.031(4) F(17A) 0.175(11) 0.034(3) 0.108(5) -0.026(5) -0.083(6) 0.010(3) F(18A) 0.127(5) 0.037(3) 0.106(4) -0.027(3) 0.056(4) -0.000(2) F(16B) 0.159(8) 0.045(4) 0.093(6) -0.010(4) 0.053(6) -0.034(4) F(17B) 0.045(3) 0.036(3) 0.237(17) -0.010(3) 0.011(6) -0.043(7) F(18B) 0.209(15) 0.028(3) 0.096(6) -0.025(6) -0.076(7) 0.028(4) F(1B) 0.114(9) 0.097(11) 0.178(19) 0.034(8) -0.064(11) -0.103(13) F(2B) 0.116(12) 0.074(7) 0.078(9) -0.049(7) -0.064(9) 0.030(6) F(3B) 0.090(10) 0.18(2) 0.075(6) -0.104(13) 0.036(6) -0.036(10) O(1) 0.0344(8) 0.0222(7) 0.0233(7) -0.0048(6) 0.0084(6) -0.0017(5) O(2) 0.0275(7) 0.0227(7) 0.0259(7) 0.0001(6) 0.0061(6) 0.0006(5) O(3) 0.0312(8) 0.0251(7) 0.0239(7) 0.0017(6) 0.0022(6) -0.0039(6) O(4) 0.0298(8) 0.0282(8) 0.0325(8) -0.0027(6) 0.0026(6) 0.0024(6) O(5) 0.0327(8) 0.0302(8) 0.0260(7) -0.0046(6) 0.0037(6) 0.0020(6) O(6) 0.0305(8) 0.0362(8) 0.0318(8) -0.0041(6) 0.0073(6) -0.0076(6) O(7) 0.0327(8) 0.0257(7) 0.0316(8) 0.0019(6) 0.0038(6) -0.0078(6) O(8) 0.0311(8) 0.0292(8) 0.0302(8) 0.0003(6) 0.0033(6) 0.0049(6) O(9) 0.0377(8) 0.0227(7) 0.0286(7) 0.0011(6) 0.0056(6) -0.0007(6) O(10) 0.0506(13) 0.0699(14) 0.0985(18) 0.0098(11) 0.0350(12) 0.0080(13) C(1) 0.0271(10) 0.0180(8) 0.0207(9) -0.0018(7) 0.0049(7) -0.0003(7) C(2) 0.0358(11) 0.0182(9) 0.0307(10) -0.0053(8) 0.0037(9) -0.0033(8) C(3) 0.0361(12) 0.0287(11) 0.0427(13) -0.0067(9) 0.0064(10) 0.0055(9) C(4) 0.0479(15) 0.0284(12) 0.0653(17) -0.0105(11) 0.0024(13) 0.0145(12) C(5) 0.0477(15) 0.0202(11) 0.0781(19) -0.0032(10) 0.0002(13) -0.0031(11) C(6) 0.0456(14) 0.0306(12) 0.0559(16) 0.0014(10) 0.0077(12) -0.0136(11) C(7) 0.0430(13) 0.0264(11) 0.0369(12) -0.0021(9) 0.0099(10) -0.0053(9) C(8) 0.0352(11) 0.0220(9) 0.0238(10) -0.0103(8) 0.0026(8) -0.0019(7) C(9) 0.0335(11) 0.0370(12) 0.0298(11) -0.0103(9) 0.0051(9) -0.0025(9) C(10) 0.0333(13) 0.0488(14) 0.0434(14) -0.0094(11) -0.0014(10) 0.0025(11) C(11) 0.0539(16) 0.0463(14) 0.0311(12) -0.0166(12) -0.0079(11) 0.0013(10) C(12) 0.0619(17) 0.0340(12) 0.0254(11) -0.0112(11) 0.0040(11) -0.0058(9) C(13) 0.0464(14) 0.0241(10) 0.0282(11) -0.0067(10) 0.0063(9) -0.0052(8) C(14) 0.0326(11) 0.0221(9) 0.0214(9) -0.0075(8) 0.0036(8) 0.0018(7) C(15) 0.0393(12) 0.0297(11) 0.0331(12) -0.0047(9) -0.0022(10) 0.0050(9) C(16) 0.0566(16) 0.0461(14) 0.0352(13) -0.0113(12) -0.0133(12) 0.0111(11) C(17) 0.077(2) 0.0597(17) 0.0214(12) -0.0248(15) -0.0027(12) 0.0061(11) C(18) 0.0636(18) 0.0507(15) 0.0275(12) -0.0180(13) 0.0165(12) -0.0068(10) C(19) 0.0413(13) 0.0346(11) 0.0257(11) -0.0077(10) 0.0075(9) -0.0020(9) C(20) 0.0312(10) 0.0223(9) 0.0203(9) -0.0047(8) 0.0013(8) 0.0027(7) C(21) 0.0404(13) 0.0267(11) 0.0383(12) -0.0034(9) 0.0034(10) -0.0056(9) C(22) 0.0605(17) 0.0263(12) 0.0537(16) -0.0096(11) -0.0024(13) -0.0086(11) C(23) 0.0595(17) 0.0362(13) 0.0429(14) -0.0248(12) -0.0076(12) 0.0077(11) C(24) 0.0393(13) 0.0521(15) 0.0300(11) -0.0183(11) 0.0034(10) 0.0084(10) C(25) 0.0355(12) 0.0356(12) 0.0254(10) -0.0071(9) 0.0067(9) 0.0005(9) C(26) 0.0294(11) 0.0323(11) 0.0266(10) -0.0062(8) -0.0026(8) 0.0089(8) C(27) 0.0533(15) 0.0394(13) 0.0243(11) -0.0156(11) -0.0029(10) 0.0035(9) C(28) 0.084(3) 0.0598(18) 0.0298(13) -0.0426(17) -0.0115(13) 0.0066(12) C(29) 0.0511(18) 0.092(3) 0.0494(17) -0.0388(18) -0.0148(14) 0.0264(16) C(30) 0.0307(14) 0.080(3) 0.072(2) -0.0092(14) -0.0004(13) 0.0324(17) C(31) 0.0354(13) 0.0463(15) 0.0554(16) -0.0012(11) 0.0044(11) 0.0131(12) C(32) 0.0292(10) 0.0234(9) 0.0249(10) -0.0004(8) 0.0024(8) 0.0020(7) C(33) 0.0363(12) 0.0311(11) 0.0290(11) 0.0014(9) 0.0055(9) 0.0038(9) C(34) 0.0544(15) 0.0402(13) 0.0342(12) -0.0007(11) 0.0062(11) 0.0136(10) C(35) 0.0595(16) 0.0290(12) 0.0470(14) 0.0044(11) -0.0014(12) 0.0119(10) C(36) 0.0491(15) 0.0298(12) 0.0522(15) 0.0110(11) 0.0060(12) 0.0011(10) C(37) 0.0411(13) 0.0286(11) 0.0353(12) 0.0054(9) 0.0103(10) 0.0017(9) C(38) 0.0422(14) 0.0419(13) 0.0402(13) -0.0146(11) 0.0008(11) 0.0013(10) C(39) 0.0261(10) 0.0314(11) 0.0307(11) -0.0054(8) 0.0077(8) -0.0018(8) C(40) 0.0420(13) 0.0296(11) 0.0347(12) -0.0092(10) 0.0066(10) 0.0068(9) C(41) 0.0322(11) 0.0318(11) 0.0248(10) 0.0001(9) 0.0086(8) 0.0049(8) C(42) 0.0456(14) 0.0484(14) 0.0348(12) -0.0048(11) 0.0043(10) 0.0131(10) C(43) 0.0353(13) 0.0584(16) 0.0422(14) 0.0031(12) 0.0079(10) -0.0136(12) C(44) 0.0327(11) 0.0343(11) 0.0288(11) 0.0016(9) 0.0092(9) -0.0031(8) C(45) 0.0340(11) 0.0321(11) 0.0342(11) 0.0010(9) 0.0089(9) -0.0109(9) C(46) 0.0328(11) 0.0262(10) 0.0283(10) -0.0034(8) 0.0064(8) -0.0032(8) C(47) 0.0380(13) 0.0339(12) 0.0533(15) -0.0070(10) 0.0119(11) -0.0170(11) C(48) 0.0341(12) 0.0467(14) 0.0512(15) -0.0060(11) -0.0034(11) 0.0201(12) C(49) 0.0283(11) 0.0396(12) 0.0309(11) 0.0010(9) 0.0055(9) 0.0097(9) C(50) 0.0458(14) 0.0307(12) 0.0494(14) 0.0056(10) -0.0022(11) 0.0124(10) C(51) 0.0421(12) 0.0238(10) 0.0308(11) 0.0017(9) 0.0120(9) 0.0011(8) C(52) 0.0626(18) 0.0249(11) 0.0527(16) 0.0035(11) 0.0056(13) -0.0011(10) C(53) 0.0450(15) 0.0530(15) 0.0417(14) -0.0041(12) 0.0112(11) -0.0053(11) C(54) 0.0563(19) 0.0592(19) 0.097(3) -0.0078(15) 0.0324(18) 0.0022(17) C(55) 0.0512(16) 0.0602(18) 0.0537(16) 0.0007(14) 0.0041(13) 0.0039(13) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Eu(1) O(1) 2.4755(14) yes . . Eu(1) O(2) 2.5485(13) yes . . Eu(1) O(3) 2.4240(14) yes . . Eu(1) O(4) 2.4723(14) yes . . Eu(1) O(5) 2.4392(14) yes . . Eu(1) O(6) 2.4748(16) yes . . Eu(1) O(7) 2.4604(14) yes . . Eu(1) O(8) 2.4200(14) yes . . Eu(1) O(9) 2.4428(14) yes . . P(1) O(1) 1.4979(16) yes . . P(1) C(1) 1.8676(19) yes . . P(1) C(2) 1.7976(19) yes . . P(1) C(8) 1.800(2) yes . . P(2) O(2) 1.4983(15) yes . . P(2) C(1) 1.8498(18) yes . . P(2) C(14) 1.7973(19) yes . . P(2) C(20) 1.7993(19) yes . . P(3) O(3) 1.4982(15) yes . . P(3) C(1) 1.8552(18) yes . . P(3) C(26) 1.805(3) yes . . P(3) C(32) 1.798(2) yes . . F(1A) C(38) 1.300(6) yes . . F(2A) C(38) 1.278(6) yes . . F(3A) C(38) 1.331(5) yes . . F(4) C(42) 1.327(3) yes . . F(5) C(42) 1.333(4) yes . . F(6) C(42) 1.326(4) yes . . F(7) C(43) 1.315(4) yes . . F(8) C(43) 1.331(4) yes . . F(9) C(43) 1.323(4) yes . . F(10) C(47) 1.333(3) yes . . F(11) C(47) 1.339(3) yes . . F(12) C(47) 1.321(4) yes . . F(13) C(48) 1.336(3) yes . . F(14) C(48) 1.326(4) yes . . F(15) C(48) 1.336(4) yes . . F(16A) C(52) 1.279(6) yes . . F(17A) C(52) 1.254(9) yes . . F(18A) C(52) 1.356(8) yes . . F(16B) C(52) 1.371(10) yes . . F(17B) C(52) 1.269(8) yes . . F(18B) C(52) 1.249(9) yes . . F(1B) C(38) 1.312(15) yes . . F(2B) C(38) 1.299(12) yes . . F(3B) C(38) 1.238(13) yes . . O(4) C(39) 1.242(3) yes . . O(5) C(41) 1.253(3) yes . . O(6) C(44) 1.250(3) yes . . O(7) C(46) 1.242(3) yes . . O(8) C(49) 1.242(3) yes . . O(9) C(51) 1.246(3) yes . . O(10) C(53) 1.213(4) yes . . C(2) C(3) 1.398(3) yes . . C(2) C(7) 1.401(4) yes . . C(3) C(4) 1.397(4) yes . . C(4) C(5) 1.374(5) yes . . C(5) C(6) 1.377(4) yes . . C(6) C(7) 1.388(4) yes . . C(8) C(9) 1.398(3) yes . . C(8) C(13) 1.398(3) yes . . C(9) C(10) 1.387(4) yes . . C(10) C(11) 1.384(4) yes . . C(11) C(12) 1.385(4) yes . . C(12) C(13) 1.380(3) yes . . C(14) C(15) 1.393(3) yes . . C(14) C(19) 1.397(4) yes . . C(15) C(16) 1.391(4) yes . . C(16) C(17) 1.376(5) yes . . C(17) C(18) 1.381(4) yes . . C(18) C(19) 1.389(4) yes . . C(20) C(21) 1.386(3) yes . . C(20) C(25) 1.396(3) yes . . C(21) C(22) 1.392(4) yes . . C(22) C(23) 1.379(5) yes . . C(23) C(24) 1.379(4) yes . . C(24) C(25) 1.385(4) yes . . C(26) C(27) 1.394(3) yes . . C(26) C(31) 1.390(4) yes . . C(27) C(28) 1.392(5) yes . . C(28) C(29) 1.376(5) yes . . C(29) C(30) 1.374(5) yes . . C(30) C(31) 1.391(4) yes . . C(32) C(33) 1.389(3) yes . . C(32) C(37) 1.396(3) yes . . C(33) C(34) 1.393(4) yes . . C(34) C(35) 1.375(4) yes . . C(35) C(36) 1.383(4) yes . . C(36) C(37) 1.378(4) yes . . C(38) C(39) 1.542(3) yes . . C(39) C(40) 1.396(3) yes . . C(40) C(41) 1.386(3) yes . . C(41) C(42) 1.538(3) yes . . C(43) C(44) 1.534(4) yes . . C(44) C(45) 1.391(3) yes . . C(45) C(46) 1.396(4) yes . . C(46) C(47) 1.534(3) yes . . C(48) C(49) 1.537(3) yes . . C(49) C(50) 1.388(4) yes . . C(50) C(51) 1.389(4) yes . . C(51) C(52) 1.542(3) yes . . C(53) C(54) 1.487(5) yes . . C(53) C(55) 1.487(4) yes . . C(1) H(1) 0.947 no . . C(3) H(2) 0.991 no . . C(4) H(3) 0.902 no . . C(5) H(4) 0.941 no . . C(6) H(5) 0.903 no . . C(7) H(6) 0.962 no . . C(9) H(7) 0.958 no . . C(10) H(8) 0.894 no . . C(11) H(9) 0.930 no . . C(12) H(10) 0.926 no . . C(13) H(11) 0.894 no . . C(15) H(12) 0.946 no . . C(16) H(13) 0.927 no . . C(17) H(14) 0.977 no . . C(18) H(15) 0.920 no . . C(19) H(16) 0.954 no . . C(21) H(17) 0.936 no . . C(22) H(18) 0.940 no . . C(23) H(19) 0.948 no . . C(24) H(20) 0.906 no . . C(25) H(21) 0.916 no . . C(27) H(22) 0.905 no . . C(28) H(23) 0.889 no . . C(29) H(24) 0.959 no . . C(30) H(25) 0.968 no . . C(31) H(26) 0.894 no . . C(33) H(27) 0.892 no . . C(34) H(28) 0.965 no . . C(35) H(29) 0.927 no . . C(36) H(30) 0.927 no . . C(37) H(31) 0.961 no . . C(40) H(32) 0.887 no . . C(45) H(33) 0.919 no . . C(50) H(34) 0.882 no . . C(54) H(35) 0.980 no . . C(54) H(36) 0.980 no . . C(54) H(37) 0.980 no . . C(55) H(38) 0.980 no . . C(55) H(39) 0.980 no . . C(55) H(40) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(1) Eu(1) O(2) 72.38(5) yes . . . O(1) Eu(1) O(3) 70.79(5) yes . . . O(1) Eu(1) O(4) 66.89(5) yes . . . O(1) Eu(1) O(5) 76.82(5) yes . . . O(1) Eu(1) O(6) 140.45(5) yes . . . O(1) Eu(1) O(7) 129.03(5) yes . . . O(1) Eu(1) O(8) 99.29(5) yes . . . O(1) Eu(1) O(9) 142.93(5) yes . . . O(2) Eu(1) O(3) 72.60(5) yes . . . O(2) Eu(1) O(4) 110.65(5) yes . . . O(2) Eu(1) O(5) 145.29(5) yes . . . O(2) Eu(1) O(6) 136.20(5) yes . . . O(2) Eu(1) O(7) 116.37(5) yes . . . O(2) Eu(1) O(8) 68.58(5) yes . . . O(2) Eu(1) O(9) 70.73(5) yes . . . O(3) Eu(1) O(4) 133.49(5) yes . . . O(3) Eu(1) O(5) 82.56(5) yes . . . O(3) Eu(1) O(6) 135.17(5) yes . . . O(3) Eu(1) O(7) 65.84(5) yes . . . O(3) Eu(1) O(8) 141.10(5) yes . . . O(3) Eu(1) O(9) 94.70(5) yes . . . O(4) Eu(1) O(5) 70.02(5) yes . . . O(4) Eu(1) O(6) 75.87(5) yes . . . O(4) Eu(1) O(7) 132.96(5) yes . . . O(4) Eu(1) O(8) 65.88(5) yes . . . O(4) Eu(1) O(9) 131.03(5) yes . . . O(5) Eu(1) O(6) 78.43(5) yes . . . O(5) Eu(1) O(7) 72.35(5) yes . . . O(5) Eu(1) O(8) 133.12(5) yes . . . O(5) Eu(1) O(9) 136.60(5) yes . . . O(6) Eu(1) O(7) 69.78(5) yes . . . O(6) Eu(1) O(8) 76.29(5) yes . . . O(6) Eu(1) O(9) 73.42(5) yes . . . O(7) Eu(1) O(8) 131.35(5) yes . . . O(7) Eu(1) O(9) 67.25(5) yes . . . O(8) Eu(1) O(9) 70.35(5) yes . . . O(1) P(1) C(1) 107.86(8) yes . . . O(1) P(1) C(2) 112.22(9) yes . . . O(1) P(1) C(8) 111.47(10) yes . . . C(1) P(1) C(2) 108.10(9) yes . . . C(1) P(1) C(8) 110.70(9) yes . . . C(2) P(1) C(8) 106.46(9) yes . . . O(2) P(2) C(1) 107.20(9) yes . . . O(2) P(2) C(14) 114.16(9) yes . . . O(2) P(2) C(20) 112.28(9) yes . . . C(1) P(2) C(14) 107.95(9) yes . . . C(1) P(2) C(20) 110.96(9) yes . . . C(14) P(2) C(20) 104.26(9) yes . . . O(3) P(3) C(1) 108.75(8) yes . . . O(3) P(3) C(26) 110.27(9) yes . . . O(3) P(3) C(32) 112.84(9) yes . . . C(1) P(3) C(26) 110.50(9) yes . . . C(1) P(3) C(32) 108.00(9) yes . . . C(26) P(3) C(32) 106.43(10) yes . . . Eu(1) O(1) P(1) 133.65(8) yes . . . Eu(1) O(2) P(2) 134.98(7) yes . . . Eu(1) O(3) P(3) 137.15(8) yes . . . Eu(1) O(4) C(39) 131.77(13) yes . . . Eu(1) O(5) C(41) 134.03(13) yes . . . Eu(1) O(6) C(44) 131.86(14) yes . . . Eu(1) O(7) C(46) 130.77(13) yes . . . Eu(1) O(8) C(49) 136.20(13) yes . . . Eu(1) O(9) C(51) 135.49(13) yes . . . P(1) C(1) P(2) 106.02(9) yes . . . P(1) C(1) P(3) 107.07(10) yes . . . P(2) C(1) P(3) 108.07(9) yes . . . P(1) C(2) C(3) 117.56(17) yes . . . P(1) C(2) C(7) 122.35(16) yes . . . C(3) C(2) C(7) 120.05(19) yes . . . C(2) C(3) C(4) 118.7(3) yes . . . C(3) C(4) C(5) 121.0(3) yes . . . C(4) C(5) C(6) 120.2(3) yes . . . C(5) C(6) C(7) 120.4(3) yes . . . C(2) C(7) C(6) 119.6(3) yes . . . P(1) C(8) C(9) 118.00(16) yes . . . P(1) C(8) C(13) 122.58(17) yes . . . C(9) C(8) C(13) 119.40(19) yes . . . C(8) C(9) C(10) 119.6(3) yes . . . C(9) C(10) C(11) 120.5(3) yes . . . C(10) C(11) C(12) 120.0(3) yes . . . C(11) C(12) C(13) 120.1(3) yes . . . C(8) C(13) C(12) 120.3(3) yes . . . P(2) C(14) C(15) 117.72(16) yes . . . P(2) C(14) C(19) 122.10(15) yes . . . C(15) C(14) C(19) 120.02(19) yes . . . C(14) C(15) C(16) 119.3(3) yes . . . C(15) C(16) C(17) 120.5(3) yes . . . C(16) C(17) C(18) 120.5(3) yes . . . C(17) C(18) C(19) 119.9(3) yes . . . C(14) C(19) C(18) 119.7(3) yes . . . P(2) C(20) C(21) 117.26(17) yes . . . P(2) C(20) C(25) 122.41(15) yes . . . C(21) C(20) C(25) 120.12(19) yes . . . C(20) C(21) C(22) 119.5(3) yes . . . C(21) C(22) C(23) 120.1(3) yes . . . C(22) C(23) C(24) 120.5(3) yes . . . C(23) C(24) C(25) 120.0(3) yes . . . C(20) C(25) C(24) 119.7(2) yes . . . P(3) C(26) C(27) 117.11(18) yes . . . P(3) C(26) C(31) 123.22(17) yes . . . C(27) C(26) C(31) 119.6(3) yes . . . C(26) C(27) C(28) 119.2(3) yes . . . C(27) C(28) C(29) 120.7(3) yes . . . C(28) C(29) C(30) 120.4(3) yes . . . C(29) C(30) C(31) 119.7(3) yes . . . C(26) C(31) C(30) 120.4(3) yes . . . P(3) C(32) C(33) 118.32(16) yes . . . P(3) C(32) C(37) 121.68(16) yes . . . C(33) C(32) C(37) 119.97(19) yes . . . C(32) C(33) C(34) 119.3(3) yes . . . C(33) C(34) C(35) 120.2(3) yes . . . C(34) C(35) C(36) 120.5(3) yes . . . C(35) C(36) C(37) 119.9(3) yes . . . C(32) C(37) C(36) 120.0(3) yes . . . F(1A) C(38) F(2A) 107.8(5) yes . . . F(1A) C(38) F(3A) 105.2(5) yes . . . F(1A) C(38) C(39) 114.9(4) yes . . . F(2A) C(38) F(3A) 106.3(5) yes . . . F(2A) C(38) C(39) 111.9(4) yes . . . F(3A) C(38) C(39) 110.2(3) yes . . . F(1B) C(38) F(2B) 104.0(10) yes . . . F(1B) C(38) F(3B) 106.2(11) yes . . . F(1B) C(38) C(39) 111.2(6) yes . . . F(2B) C(38) F(3B) 106.5(9) yes . . . F(2B) C(38) C(39) 113.5(6) yes . . . F(3B) C(38) C(39) 114.6(6) yes . . . O(4) C(39) C(38) 114.56(18) yes . . . O(4) C(39) C(40) 128.42(19) yes . . . C(38) C(39) C(40) 117.02(19) yes . . . C(39) C(40) C(41) 120.7(2) yes . . . O(5) C(41) C(40) 128.77(19) yes . . . O(5) C(41) C(42) 115.17(18) yes . . . C(40) C(41) C(42) 116.03(19) yes . . . F(4) C(42) F(5) 106.3(2) yes . . . F(4) C(42) F(6) 106.9(2) yes . . . F(4) C(42) C(41) 112.7(2) yes . . . F(5) C(42) F(6) 107.5(3) yes . . . F(5) C(42) C(41) 110.0(2) yes . . . F(6) C(42) C(41) 113.0(2) yes . . . F(7) C(43) F(8) 104.8(2) yes . . . F(7) C(43) F(9) 107.5(3) yes . . . F(7) C(43) C(44) 113.1(3) yes . . . F(8) C(43) F(9) 106.6(3) yes . . . F(8) C(43) C(44) 110.6(3) yes . . . F(9) C(43) C(44) 113.67(19) yes . . . O(6) C(44) C(43) 114.98(19) yes . . . O(6) C(44) C(45) 128.6(2) yes . . . C(43) C(44) C(45) 116.4(2) yes . . . C(44) C(45) C(46) 121.2(2) yes . . . O(7) C(46) C(45) 128.1(2) yes . . . O(7) C(46) C(47) 113.84(19) yes . . . C(45) C(46) C(47) 118.03(19) yes . . . F(10) C(47) F(11) 106.0(2) yes . . . F(10) C(47) F(12) 107.4(2) yes . . . F(10) C(47) C(46) 113.62(19) yes . . . F(11) C(47) F(12) 106.1(2) yes . . . F(11) C(47) C(46) 111.4(2) yes . . . F(12) C(47) C(46) 111.8(2) yes . . . F(13) C(48) F(14) 106.9(2) yes . . . F(13) C(48) F(15) 106.3(2) yes . . . F(13) C(48) C(49) 110.22(19) yes . . . F(14) C(48) F(15) 107.6(2) yes . . . F(14) C(48) C(49) 112.4(2) yes . . . F(15) C(48) C(49) 113.0(2) yes . . . O(8) C(49) C(48) 114.18(19) yes . . . O(8) C(49) C(50) 128.4(2) yes . . . C(48) C(49) C(50) 117.3(2) yes . . . C(49) C(50) C(51) 121.1(2) yes . . . O(9) C(51) C(50) 128.0(2) yes . . . O(9) C(51) C(52) 114.58(19) yes . . . C(50) C(51) C(52) 117.4(2) yes . . . F(16A) C(52) F(17A) 109.9(6) yes . . . F(16A) C(52) F(18A) 103.3(5) yes . . . F(16A) C(52) C(51) 115.3(3) yes . . . F(17A) C(52) F(18A) 104.8(6) yes . . . F(17A) C(52) C(51) 114.7(4) yes . . . F(18A) C(52) C(51) 107.6(3) yes . . . F(16B) C(52) F(17B) 102.8(8) yes . . . F(16B) C(52) F(18B) 104.4(6) yes . . . F(16B) C(52) C(51) 105.9(4) yes . . . F(17B) C(52) F(18B) 112.5(9) yes . . . F(17B) C(52) C(51) 113.8(5) yes . . . F(18B) C(52) C(51) 115.9(5) yes . . . O(10) C(53) C(54) 120.7(3) yes . . . O(10) C(53) C(55) 120.8(3) yes . . . C(54) C(53) C(55) 118.5(3) yes . . . P(1) C(1) H(1) 111.396 no . . . P(2) C(1) H(1) 113.621 no . . . P(3) C(1) H(1) 110.347 no . . . C(2) C(3) H(2) 119.527 no . . . C(4) C(3) H(2) 121.768 no . . . C(3) C(4) H(3) 116.602 no . . . C(5) C(4) H(3) 122.311 no . . . C(4) C(5) H(4) 120.116 no . . . C(6) C(5) H(4) 119.669 no . . . C(5) C(6) H(5) 120.743 no . . . C(7) C(6) H(5) 118.760 no . . . C(2) C(7) H(6) 121.219 no . . . C(6) C(7) H(6) 119.148 no . . . C(8) C(9) H(7) 119.761 no . . . C(10) C(9) H(7) 120.630 no . . . C(9) C(10) H(8) 119.003 no . . . C(11) C(10) H(8) 120.368 no . . . C(10) C(11) H(9) 119.937 no . . . C(12) C(11) H(9) 120.028 no . . . C(11) C(12) H(10) 120.267 no . . . C(13) C(12) H(10) 119.625 no . . . C(8) C(13) H(11) 120.182 no . . . C(12) C(13) H(11) 119.476 no . . . C(14) C(15) H(12) 120.411 no . . . C(16) C(15) H(12) 120.249 no . . . C(15) C(16) H(13) 118.833 no . . . C(17) C(16) H(13) 120.707 no . . . C(16) C(17) H(14) 120.431 no . . . C(18) C(17) H(14) 119.042 no . . . C(17) C(18) H(15) 122.403 no . . . C(19) C(18) H(15) 117.596 no . . . C(14) C(19) H(16) 120.520 no . . . C(18) C(19) H(16) 119.765 no . . . C(20) C(21) H(17) 120.299 no . . . C(22) C(21) H(17) 120.190 no . . . C(21) C(22) H(18) 117.692 no . . . C(23) C(22) H(18) 122.160 no . . . C(22) C(23) H(19) 119.586 no . . . C(24) C(23) H(19) 119.882 no . . . C(23) C(24) H(20) 121.662 no . . . C(25) C(24) H(20) 118.325 no . . . C(20) C(25) H(21) 122.314 no . . . C(24) C(25) H(21) 117.952 no . . . C(26) C(27) H(22) 118.601 no . . . C(28) C(27) H(22) 122.229 no . . . C(27) C(28) H(23) 116.465 no . . . C(29) C(28) H(23) 122.789 no . . . C(28) C(29) H(24) 117.630 no . . . C(30) C(29) H(24) 121.934 no . . . C(29) C(30) H(25) 123.183 no . . . C(31) C(30) H(25) 117.072 no . . . C(26) C(31) H(26) 121.967 no . . . C(30) C(31) H(26) 117.662 no . . . C(32) C(33) H(27) 119.475 no . . . C(34) C(33) H(27) 121.130 no . . . C(33) C(34) H(28) 118.940 no . . . C(35) C(34) H(28) 120.828 no . . . C(34) C(35) H(29) 122.356 no . . . C(36) C(35) H(29) 117.093 no . . . C(35) C(36) H(30) 121.566 no . . . C(37) C(36) H(30) 118.513 no . . . C(32) C(37) H(31) 121.403 no . . . C(36) C(37) H(31) 118.491 no . . . C(39) C(40) H(32) 119.803 no . . . C(41) C(40) H(32) 119.187 no . . . C(44) C(45) H(33) 119.480 no . . . C(46) C(45) H(33) 119.269 no . . . C(49) C(50) H(34) 119.703 no . . . C(51) C(50) H(34) 119.069 no . . . C(53) C(54) H(35) 109.463 no . . . C(53) C(54) H(36) 109.472 no . . . C(53) C(54) H(37) 109.472 no . . . H(35) C(54) H(36) 109.478 no . . . H(35) C(54) H(37) 109.477 no . . . H(36) C(54) H(37) 109.465 no . . . C(53) C(55) H(38) 109.466 no . . . C(53) C(55) H(39) 109.465 no . . . C(53) C(55) H(40) 109.474 no . . . H(38) C(55) H(39) 109.473 no . . . H(38) C(55) H(40) 109.468 no . . . H(39) C(55) H(40) 109.480 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(1) Eu(1) O(2) P(2) 57.45(10) no . . . . O(2) Eu(1) O(1) P(1) -12.83(10) no . . . . O(1) Eu(1) O(3) P(3) -21.79(11) no . . . . O(3) Eu(1) O(1) P(1) 64.37(11) no . . . . O(1) Eu(1) O(4) C(39) -57.08(12) no . . . . O(4) Eu(1) O(1) P(1) -135.37(12) no . . . . O(1) Eu(1) O(5) C(41) 51.30(13) no . . . . O(5) Eu(1) O(1) P(1) 150.98(12) no . . . . O(1) Eu(1) O(6) C(44) -152.94(10) no . . . . O(6) Eu(1) O(1) P(1) -156.39(9) no . . . . O(1) Eu(1) O(7) C(46) 172.10(10) no . . . . O(7) Eu(1) O(1) P(1) 97.19(11) no . . . . O(1) Eu(1) O(8) C(49) 143.97(14) no . . . . O(8) Eu(1) O(1) P(1) -76.71(11) no . . . . O(1) Eu(1) O(9) C(51) -85.21(16) no . . . . O(9) Eu(1) O(1) P(1) -7.13(16) no . . . . O(2) Eu(1) O(3) P(3) 55.10(11) no . . . . O(3) Eu(1) O(2) P(2) -17.34(10) no . . . . O(2) Eu(1) O(4) C(39) -116.23(12) no . . . . O(4) Eu(1) O(2) P(2) 113.40(10) no . . . . O(2) Eu(1) O(5) C(41) 79.12(16) no . . . . O(5) Eu(1) O(2) P(2) 28.98(15) no . . . . O(2) Eu(1) O(6) C(44) 81.92(13) no . . . . O(6) Eu(1) O(2) P(2) -155.67(9) no . . . . O(2) Eu(1) O(7) C(46) -99.80(13) no . . . . O(7) Eu(1) O(2) P(2) -68.00(11) no . . . . O(2) Eu(1) O(8) C(49) 77.15(14) no . . . . O(8) Eu(1) O(2) P(2) 165.30(12) no . . . . O(2) Eu(1) O(9) C(51) -79.46(14) no . . . . O(9) Eu(1) O(2) P(2) -118.91(11) no . . . . O(3) Eu(1) O(4) C(39) -30.99(16) no . . . . O(4) Eu(1) O(3) P(3) -47.16(15) no . . . . O(3) Eu(1) O(5) C(41) 123.23(14) no . . . . O(5) Eu(1) O(3) P(3) -100.37(12) no . . . . O(3) Eu(1) O(6) C(44) -33.93(16) no . . . . O(6) Eu(1) O(3) P(3) -165.65(10) no . . . . O(3) Eu(1) O(7) C(46) -153.78(14) no . . . . O(7) Eu(1) O(3) P(3) -174.31(13) no . . . . O(3) Eu(1) O(8) C(49) 73.13(16) no . . . . O(8) Eu(1) O(3) P(3) 59.02(15) no . . . . O(3) Eu(1) O(9) C(51) -149.18(14) no . . . . O(9) Eu(1) O(3) P(3) 123.21(12) no . . . . O(4) Eu(1) O(5) C(41) -18.58(12) no . . . . O(5) Eu(1) O(4) C(39) 26.68(12) no . . . . O(4) Eu(1) O(6) C(44) -172.83(13) no . . . . O(6) Eu(1) O(4) C(39) 109.30(13) no . . . . O(4) Eu(1) O(7) C(46) 78.41(13) no . . . . O(7) Eu(1) O(4) C(39) 65.47(15) no . . . . O(4) Eu(1) O(8) C(49) -156.63(16) no . . . . O(8) Eu(1) O(4) C(39) -169.63(14) no . . . . O(4) Eu(1) O(9) C(51) 21.56(17) no . . . . O(9) Eu(1) O(4) C(39) 161.78(11) no . . . . O(5) Eu(1) O(6) C(44) -100.78(13) no . . . . O(6) Eu(1) O(5) C(41) -97.59(14) no . . . . O(5) Eu(1) O(7) C(46) 116.57(13) no . . . . O(7) Eu(1) O(5) C(41) -169.83(15) no . . . . O(5) Eu(1) O(8) C(49) -135.44(13) no . . . . O(8) Eu(1) O(5) C(41) -39.14(16) no . . . . O(5) Eu(1) O(9) C(51) 126.67(13) no . . . . O(9) Eu(1) O(5) C(41) -147.78(11) no . . . . O(6) Eu(1) O(7) C(46) 32.71(12) no . . . . O(7) Eu(1) O(6) C(44) -25.52(12) no . . . . O(6) Eu(1) O(8) C(49) -76.19(14) no . . . . O(8) Eu(1) O(6) C(44) 119.04(13) no . . . . O(6) Eu(1) O(9) C(51) 74.93(14) no . . . . O(9) Eu(1) O(6) C(44) 45.81(12) no . . . . O(7) Eu(1) O(8) C(49) -29.72(18) no . . . . O(8) Eu(1) O(7) C(46) -15.92(16) no . . . . O(7) Eu(1) O(9) C(51) 149.49(16) no . . . . O(9) Eu(1) O(7) C(46) -47.19(12) no . . . . O(8) Eu(1) O(9) C(51) -6.07(13) no . . . . O(9) Eu(1) O(8) C(49) 0.82(13) no . . . . O(1) P(1) C(1) P(2) 77.73(10) no . . . . O(1) P(1) C(1) P(3) -37.48(11) no . . . . C(1) P(1) O(1) Eu(1) -38.98(13) no . . . . O(1) P(1) C(2) C(3) -12.91(16) no . . . . O(1) P(1) C(2) C(7) 169.16(13) no . . . . C(2) P(1) O(1) Eu(1) -157.95(10) no . . . . O(1) P(1) C(8) C(9) -6.18(16) no . . . . O(1) P(1) C(8) C(13) 172.45(12) no . . . . C(8) P(1) O(1) Eu(1) 82.74(12) no . . . . C(1) P(1) C(2) C(3) -131.74(13) no . . . . C(1) P(1) C(2) C(7) 50.33(16) no . . . . C(2) P(1) C(1) P(2) -160.71(9) no . . . . C(2) P(1) C(1) P(3) 84.09(11) no . . . . C(1) P(1) C(8) C(9) 113.89(13) no . . . . C(1) P(1) C(8) C(13) -67.48(15) no . . . . C(8) P(1) C(1) P(2) -44.47(12) no . . . . C(8) P(1) C(1) P(3) -159.67(9) no . . . . C(2) P(1) C(8) C(9) -128.86(13) no . . . . C(2) P(1) C(8) C(13) 49.77(16) no . . . . C(8) P(1) C(2) C(3) 109.29(14) no . . . . C(8) P(1) C(2) C(7) -68.63(17) no . . . . O(2) P(2) C(1) P(1) -43.61(11) no . . . . O(2) P(2) C(1) P(3) 70.90(11) no . . . . C(1) P(2) O(2) Eu(1) -30.91(13) no . . . . O(2) P(2) C(14) C(15) -19.43(16) no . . . . O(2) P(2) C(14) C(19) 165.07(12) no . . . . C(14) P(2) O(2) Eu(1) -150.40(10) no . . . . O(2) P(2) C(20) C(21) 7.59(15) no . . . . O(2) P(2) C(20) C(25) -177.63(11) no . . . . C(20) P(2) O(2) Eu(1) 91.20(12) no . . . . C(1) P(2) C(14) C(15) -138.51(12) no . . . . C(1) P(2) C(14) C(19) 46.00(16) no . . . . C(14) P(2) C(1) P(1) 79.79(11) no . . . . C(14) P(2) C(1) P(3) -165.69(10) no . . . . C(1) P(2) C(20) C(21) 127.53(12) no . . . . C(1) P(2) C(20) C(25) -57.69(15) no . . . . C(20) P(2) C(1) P(1) -166.54(9) no . . . . C(20) P(2) C(1) P(3) -52.03(12) no . . . . C(14) P(2) C(20) C(21) -116.50(13) no . . . . C(14) P(2) C(20) C(25) 58.28(15) no . . . . C(20) P(2) C(14) C(15) 103.44(14) no . . . . C(20) P(2) C(14) C(19) -72.06(15) no . . . . O(3) P(3) C(1) P(1) 67.95(11) no . . . . O(3) P(3) C(1) P(2) -45.87(12) no . . . . C(1) P(3) O(3) Eu(1) -28.49(14) no . . . . O(3) P(3) C(26) C(27) 1.20(16) no . . . . O(3) P(3) C(26) C(31) -175.89(13) no . . . . C(26) P(3) O(3) Eu(1) -149.81(11) no . . . . O(3) P(3) C(32) C(33) 7.05(16) no . . . . O(3) P(3) C(32) C(37) -174.49(12) no . . . . C(32) P(3) O(3) Eu(1) 91.32(13) no . . . . C(1) P(3) C(26) C(27) -119.07(13) no . . . . C(1) P(3) C(26) C(31) 63.84(17) no . . . . C(26) P(3) C(1) P(1) -170.87(9) no . . . . C(26) P(3) C(1) P(2) 75.31(12) no . . . . C(1) P(3) C(32) C(33) 127.29(13) no . . . . C(1) P(3) C(32) C(37) -54.25(16) no . . . . C(32) P(3) C(1) P(1) -54.83(12) no . . . . C(32) P(3) C(1) P(2) -168.65(10) no . . . . C(26) P(3) C(32) C(33) -114.03(14) no . . . . C(26) P(3) C(32) C(37) 64.43(15) no . . . . C(32) P(3) C(26) C(27) 123.91(13) no . . . . C(32) P(3) C(26) C(31) -53.18(17) no . . . . Eu(1) O(4) C(39) C(38) 155.46(10) no . . . . Eu(1) O(4) C(39) C(40) -25.1(3) no . . . . Eu(1) O(5) C(41) C(40) 7.6(4) no . . . . Eu(1) O(5) C(41) C(42) -174.51(10) no . . . . Eu(1) O(6) C(44) C(43) -163.53(10) no . . . . Eu(1) O(6) C(44) C(45) 14.9(3) no . . . . Eu(1) O(7) C(46) C(45) -30.3(3) no . . . . Eu(1) O(7) C(46) C(47) 152.21(10) no . . . . Eu(1) O(8) C(49) C(48) -171.41(10) no . . . . Eu(1) O(8) C(49) C(50) 4.5(4) no . . . . Eu(1) O(9) C(51) C(50) 6.4(4) no . . . . Eu(1) O(9) C(51) C(52) -175.62(10) no . . . . P(1) C(2) C(3) C(4) -178.34(13) no . . . . P(1) C(2) C(7) C(6) 177.57(13) no . . . . C(3) C(2) C(7) C(6) -0.3(3) no . . . . C(7) C(2) C(3) C(4) -0.4(3) no . . . . C(2) C(3) C(4) C(5) 0.5(4) no . . . . C(3) C(4) C(5) C(6) 0.1(4) no . . . . C(4) C(5) C(6) C(7) -0.8(4) no . . . . C(5) C(6) C(7) C(2) 0.9(4) no . . . . P(1) C(8) C(9) C(10) 177.86(13) no . . . . P(1) C(8) C(13) C(12) -178.77(12) no . . . . C(9) C(8) C(13) C(12) -0.2(3) no . . . . C(13) C(8) C(9) C(10) -0.8(3) no . . . . C(8) C(9) C(10) C(11) 0.9(4) no . . . . C(9) C(10) C(11) C(12) 0.1(4) no . . . . C(10) C(11) C(12) C(13) -1.0(4) no . . . . C(11) C(12) C(13) C(8) 1.1(4) no . . . . P(2) C(14) C(15) C(16) -175.95(13) no . . . . P(2) C(14) C(19) C(18) 175.69(13) no . . . . C(15) C(14) C(19) C(18) 0.3(3) no . . . . C(19) C(14) C(15) C(16) -0.4(3) no . . . . C(14) C(15) C(16) C(17) 0.4(4) no . . . . C(15) C(16) C(17) C(18) -0.4(4) no . . . . C(16) C(17) C(18) C(19) 0.3(5) no . . . . C(17) C(18) C(19) C(14) -0.3(4) no . . . . P(2) C(20) C(21) C(22) 174.95(13) no . . . . P(2) C(20) C(25) C(24) -176.00(12) no . . . . C(21) C(20) C(25) C(24) -1.4(3) no . . . . C(25) C(20) C(21) C(22) 0.0(3) no . . . . C(20) C(21) C(22) C(23) 1.4(4) no . . . . C(21) C(22) C(23) C(24) -1.6(4) no . . . . C(22) C(23) C(24) C(25) 0.2(4) no . . . . C(23) C(24) C(25) C(20) 1.2(3) no . . . . P(3) C(26) C(27) C(28) -178.40(13) no . . . . P(3) C(26) C(31) C(30) 177.74(15) no . . . . C(27) C(26) C(31) C(30) 0.7(4) no . . . . C(31) C(26) C(27) C(28) -1.2(3) no . . . . C(26) C(27) C(28) C(29) 0.8(4) no . . . . C(27) C(28) C(29) C(30) 0.1(5) no . . . . C(28) C(29) C(30) C(31) -0.6(5) no . . . . C(29) C(30) C(31) C(26) 0.2(5) no . . . . P(3) C(32) C(33) C(34) 179.03(13) no . . . . P(3) C(32) C(37) C(36) -178.56(13) no . . . . C(33) C(32) C(37) C(36) -0.1(3) no . . . . C(37) C(32) C(33) C(34) 0.5(3) no . . . . C(32) C(33) C(34) C(35) -0.3(4) no . . . . C(33) C(34) C(35) C(36) -0.4(4) no . . . . C(34) C(35) C(36) C(37) 0.8(4) no . . . . C(35) C(36) C(37) C(32) -0.5(4) no . . . . F(1A) C(38) C(39) O(4) 175.4(4) no . . . . F(1A) C(38) C(39) C(40) -4.1(5) no . . . . F(2A) C(38) C(39) O(4) -61.2(5) no . . . . F(2A) C(38) C(39) C(40) 119.3(4) no . . . . F(3A) C(38) C(39) O(4) 56.8(4) no . . . . F(3A) C(38) C(39) C(40) -122.7(4) no . . . . F(1B) C(38) C(39) O(4) -124.8(9) no . . . . F(1B) C(38) C(39) C(40) 55.7(9) no . . . . F(2B) C(38) C(39) O(4) -8.0(7) no . . . . F(2B) C(38) C(39) C(40) 172.5(7) no . . . . F(3B) C(38) C(39) O(4) 114.6(9) no . . . . F(3B) C(38) C(39) C(40) -64.9(9) no . . . . O(4) C(39) C(40) C(41) 0.2(4) no . . . . C(38) C(39) C(40) C(41) 179.65(19) no . . . . C(39) C(40) C(41) O(5) 9.2(4) no . . . . C(39) C(40) C(41) C(42) -168.71(18) no . . . . O(5) C(41) C(42) F(4) 20.6(3) no . . . . O(5) C(41) C(42) F(5) -97.8(3) no . . . . O(5) C(41) C(42) F(6) 141.97(19) no . . . . C(40) C(41) C(42) F(4) -161.2(2) no . . . . C(40) C(41) C(42) F(5) 80.3(3) no . . . . C(40) C(41) C(42) F(6) -39.9(3) no . . . . F(7) C(43) C(44) O(6) -39.0(3) no . . . . F(7) C(43) C(44) C(45) 142.4(2) no . . . . F(8) C(43) C(44) O(6) 78.2(3) no . . . . F(8) C(43) C(44) C(45) -100.4(3) no . . . . F(9) C(43) C(44) O(6) -161.9(2) no . . . . F(9) C(43) C(44) C(45) 19.4(3) no . . . . O(6) C(44) C(45) C(46) 6.4(4) no . . . . C(43) C(44) C(45) C(46) -175.13(18) no . . . . C(44) C(45) C(46) O(7) 1.6(4) no . . . . C(44) C(45) C(46) C(47) 178.96(17) no . . . . O(7) C(46) C(47) F(10) -166.09(18) no . . . . O(7) C(46) C(47) F(11) 74.2(3) no . . . . O(7) C(46) C(47) F(12) -44.3(3) no . . . . C(45) C(46) C(47) F(10) 16.2(3) no . . . . C(45) C(46) C(47) F(11) -103.6(3) no . . . . C(45) C(46) C(47) F(12) 138.0(2) no . . . . F(13) C(48) C(49) O(8) 91.5(3) no . . . . F(13) C(48) C(49) C(50) -84.9(3) no . . . . F(14) C(48) C(49) O(8) -27.7(3) no . . . . F(14) C(48) C(49) C(50) 155.94(19) no . . . . F(15) C(48) C(49) O(8) -149.7(2) no . . . . F(15) C(48) C(49) C(50) 33.9(3) no . . . . O(8) C(49) C(50) C(51) -6.5(4) no . . . . C(48) C(49) C(50) C(51) 169.2(2) no . . . . C(49) C(50) C(51) O(9) 1.1(4) no . . . . C(49) C(50) C(51) C(52) -176.9(2) no . . . . O(9) C(51) C(52) F(16A) 145.2(2) no . . . . O(9) C(51) C(52) F(17A) 16.0(4) no . . . . O(9) C(51) C(52) F(18A) -100.2(3) no . . . . O(9) C(51) C(52) F(16B) 85.7(3) no . . . . O(9) C(51) C(52) F(17B) -26.4(3) no . . . . O(9) C(51) C(52) F(18B) -159.1(2) no . . . . C(50) C(51) C(52) F(16A) -36.6(4) no . . . . C(50) C(51) C(52) F(17A) -165.8(3) no . . . . C(50) C(51) C(52) F(18A) 78.0(3) no . . . . C(50) C(51) C(52) F(16B) -96.0(3) no . . . . C(50) C(51) C(52) F(17B) 151.9(3) no . . . . C(50) C(51) C(52) F(18B) 19.1(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P(1) O(2) 3.0719(14) no . . P(1) O(3) 3.4092(14) no . . P(1) C(32) 3.3689(19) no . . P(2) O(1) 3.4882(15) no . . P(2) O(3) 3.1786(15) no . . P(2) C(8) 3.2875(19) no . . P(3) O(1) 3.0677(15) no . . P(3) O(2) 3.4258(14) no . . P(3) C(20) 3.4214(19) no . . F(1A) O(4) 3.480(6) no . . F(1A) C(40) 2.726(7) no . . F(2A) O(4) 2.795(7) no . . F(2A) C(9) 3.259(7) no . . F(2A) C(40) 3.381(5) no . . F(3A) O(4) 2.761(5) no . . F(3A) C(40) 3.424(5) no . . F(4) O(5) 2.618(2) no . . F(4) C(33) 3.265(3) no . . F(4) C(34) 3.278(3) no . . F(5) O(5) 3.103(3) no . . F(5) C(40) 3.061(3) no . . F(6) O(5) 3.415(3) no . . F(6) C(40) 2.794(3) no . . F(7) O(6) 2.694(3) no . . F(7) C(45) 3.539(3) no . . F(8) O(6) 2.944(3) no . . F(8) C(45) 3.247(3) no . . F(9) O(6) 3.477(3) no . . F(9) C(45) 2.717(3) no . . F(10) F(17A) 3.495(9) no . . F(10) O(7) 3.476(2) no . . F(10) C(45) 2.746(3) no . . F(11) O(7) 2.907(3) no . . F(11) C(45) 3.312(3) no . . F(12) F(17A) 3.501(9) no . . F(12) O(7) 2.680(3) no . . F(12) C(45) 3.528(3) no . . F(13) O(8) 3.036(2) no . . F(13) C(10) 3.559(4) no . . F(13) C(50) 3.125(3) no . . F(14) O(8) 2.615(3) no . . F(15) O(8) 3.435(3) no . . F(15) C(50) 2.791(3) no . . F(16A) O(9) 3.401(5) no . . F(16A) C(50) 2.829(6) no . . F(17A) O(9) 2.603(7) no . . F(17A) C(46) 3.552(8) no . . F(17A) C(50) 3.585(9) no . . F(18A) O(9) 3.095(6) no . . F(18A) C(21) 3.424(7) no . . F(18A) C(22) 3.540(8) no . . F(18A) C(50) 3.040(7) no . . F(16B) O(9) 2.955(8) no . . F(16B) C(45) 3.427(8) no . . F(16B) C(50) 3.183(9) no . . F(17B) O(9) 2.625(9) no . . F(17B) C(21) 3.327(11) no . . F(17B) C(22) 3.351(11) no . . F(17B) C(50) 3.556(9) no . . F(18B) O(9) 3.423(7) no . . F(18B) C(50) 2.755(8) no . . F(1B) O(4) 3.282(14) no . . F(1B) C(40) 2.891(17) no . . F(2B) O(4) 2.581(12) no . . F(2B) C(9) 3.539(14) no . . F(3B) O(4) 3.197(16) no . . F(3B) C(40) 2.978(12) no . . O(1) C(3) 3.029(3) no . . O(1) C(9) 3.012(3) no . . O(1) C(32) 3.413(3) no . . O(1) C(33) 3.599(3) no . . O(1) C(39) 3.028(3) no . . O(1) C(40) 3.366(3) no . . O(1) C(41) 3.383(3) no . . O(2) C(8) 3.307(3) no . . O(2) C(9) 3.298(3) no . . O(2) C(15) 3.092(3) no . . O(2) C(21) 3.011(3) no . . O(2) C(49) 3.340(3) no . . O(2) C(51) 3.462(3) no . . O(3) C(20) 3.594(3) no . . O(3) C(27) 2.964(3) no . . O(3) C(33) 3.047(3) no . . O(4) C(41) 2.884(3) no . . O(5) C(33) 3.459(3) no . . O(5) C(39) 2.898(3) no . . O(6) C(46) 2.905(3) no . . O(6) C(51) 3.494(3) no . . O(7) C(44) 2.892(3) no . . O(8) C(9) 3.476(3) no . . O(8) C(51) 2.887(3) no . . O(9) C(21) 3.448(3) no . . O(9) C(44) 3.183(3) no . . O(9) C(45) 3.171(3) no . . O(9) C(46) 2.915(3) no . . O(9) C(49) 2.881(3) no . . C(1) C(7) 3.413(3) no . . C(1) C(19) 3.358(3) no . . C(1) C(25) 3.535(3) no . . C(1) C(31) 3.597(3) no . . C(1) C(37) 3.422(3) no . . C(2) C(5) 2.777(3) no . . C(2) C(13) 3.334(3) no . . C(2) C(32) 3.278(3) no . . C(2) C(37) 3.174(3) no . . C(3) C(6) 2.787(4) no . . C(3) C(32) 3.543(3) no . . C(3) C(37) 3.519(4) no . . C(4) C(7) 2.770(4) no . . C(4) C(36) 3.563(4) no . . C(7) C(8) 3.498(3) no . . C(7) C(13) 3.388(3) no . . C(7) C(37) 3.292(3) no . . C(8) C(11) 2.781(3) no . . C(8) C(14) 3.154(3) no . . C(8) C(15) 3.471(3) no . . C(9) C(12) 2.782(4) no . . C(9) C(15) 3.539(4) no . . C(10) C(13) 2.770(4) no . . C(11) C(16) 3.575(4) no . . C(12) C(15) 3.553(4) no . . C(12) C(16) 3.485(4) no . . C(12) C(17) 3.588(4) no . . C(13) C(14) 3.156(3) no . . C(13) C(15) 3.478(3) no . . C(13) C(19) 3.276(4) no . . C(14) C(17) 2.771(3) no . . C(14) C(25) 3.348(3) no . . C(15) C(18) 2.783(4) no . . C(16) C(19) 2.773(4) no . . C(19) C(20) 3.474(3) no . . C(19) C(25) 3.420(3) no . . C(20) C(23) 2.767(4) no . . C(20) C(26) 3.226(3) no . . C(20) C(27) 3.288(3) no . . C(21) C(24) 2.778(4) no . . C(21) C(27) 3.430(4) no . . C(22) C(25) 2.772(4) no . . C(23) C(28) 3.477(4) no . . C(24) C(27) 3.593(4) no . . C(24) C(28) 3.441(4) no . . C(24) C(29) 3.559(4) no . . C(25) C(26) 3.213(3) no . . C(25) C(27) 3.389(3) no . . C(25) C(31) 3.445(4) no . . C(26) C(29) 2.775(4) no . . C(26) C(37) 3.447(3) no . . C(27) C(30) 2.782(5) no . . C(28) C(31) 2.760(5) no . . C(31) C(32) 3.373(4) no . . C(31) C(37) 3.365(4) no . . C(32) C(35) 2.766(3) no . . C(33) C(36) 2.780(4) no . . C(34) C(37) 2.769(4) no . . F(1A) F(10) 3.349(7) no . 2_655 F(1A) F(17A) 3.481(11) no . 2_655 F(3A) C(30) 3.241(7) no . 1_655 F(3A) C(31) 3.477(6) no . 1_655 F(3A) C(55) 3.548(7) no . 1_655 F(4) F(13) 2.947(2) no . 4_464 F(4) F(14) 3.092(3) no . 4_464 F(4) F(15) 3.537(3) no . 4_464 F(4) C(48) 3.429(3) no . 4_464 F(4) C(54) 3.430(4) no . 4_564 F(5) F(16A) 3.197(6) no . 2_655 F(5) F(18B) 3.539(12) no . 2_655 F(5) C(19) 3.543(3) no . 4_564 F(5) C(24) 3.396(3) no . 4_564 F(5) C(25) 3.219(3) no . 4_564 F(5) C(54) 3.578(4) no . 4_564 F(6) F(16A) 3.379(6) no . 2_655 F(7) C(13) 3.530(4) no . 4_564 F(7) C(18) 3.347(4) no . 4_564 F(7) C(29) 3.349(4) no . 1_655 F(8) C(29) 3.443(4) no . 1_655 F(9) F(1B) 3.419(14) no . 2_645 F(9) C(4) 3.499(4) no . 2_645 F(9) C(6) 3.508(4) no . 4_564 F(9) C(7) 3.595(4) no . 4_564 F(10) F(1A) 3.349(7) no . 2_645 F(10) F(3B) 3.565(17) no . 2_645 F(10) C(36) 3.499(4) no . 2_545 F(11) C(10) 3.287(4) no . 4_464 F(11) C(11) 3.269(4) no . 4_464 F(11) C(54) 3.398(4) no . 4_564 F(12) C(35) 3.530(4) no . 2_545 F(12) C(36) 3.300(3) no . 2_545 F(13) F(4) 2.947(2) no . 4_565 F(13) C(23) 3.405(3) no . 3_666 F(14) F(4) 3.092(3) no . 4_565 F(14) C(30) 3.263(4) no . 1_655 F(14) C(54) 3.421(4) no . 1_655 F(15) F(4) 3.537(3) no . 4_565 F(15) C(23) 3.408(4) no . 3_666 F(16A) F(5) 3.197(6) no . 2_645 F(16A) F(6) 3.379(6) no . 2_645 F(16A) C(40) 3.484(8) no . 2_645 F(17A) F(1A) 3.481(11) no . 2_645 F(17A) C(16) 3.593(8) no . 3_666 F(18A) C(14) 3.578(5) no . 3_666 F(18A) C(15) 3.252(6) no . 3_666 F(18A) C(16) 3.475(6) no . 3_666 F(16B) F(3B) 3.104(16) no . 2_645 F(16B) C(40) 3.451(10) no . 2_645 F(17B) C(16) 3.355(9) no . 3_666 F(18B) F(5) 3.539(12) no . 2_645 F(18B) C(14) 3.497(9) no . 3_666 F(18B) C(15) 3.559(11) no . 3_666 F(18B) C(19) 3.581(7) no . 3_666 F(18B) C(20) 3.533(9) no . 3_666 F(18B) C(24) 3.549(11) no . 3_666 F(18B) C(25) 3.346(10) no . 3_666 F(1B) F(9) 3.419(14) no . 2_655 F(2B) C(54) 3.372(12) no . 1_655 F(2B) C(55) 3.421(13) no . 1_655 F(3B) F(10) 3.565(17) no . 2_655 F(3B) F(16B) 3.104(16) no . 2_655 F(3B) C(17) 3.388(13) no . 4_564 O(10) C(1) 3.273(3) no . . O(10) C(7) 3.346(4) no . . O(10) C(19) 3.541(4) no . . O(10) C(31) 3.509(4) no . . C(1) O(10) 3.273(3) no . . C(4) F(9) 3.499(4) no . 2_655 C(6) F(9) 3.508(4) no . 4_465 C(7) F(9) 3.595(4) no . 4_465 C(7) O(10) 3.346(4) no . . C(10) F(11) 3.287(4) no . 4_565 C(11) F(11) 3.269(4) no . 4_565 C(13) F(7) 3.530(4) no . 4_465 C(14) F(18A) 3.578(5) no . 3_666 C(14) F(18B) 3.497(9) no . 3_666 C(15) F(18A) 3.252(6) no . 3_666 C(15) F(18B) 3.559(11) no . 3_666 C(16) F(17A) 3.593(8) no . 3_666 C(16) F(18A) 3.475(6) no . 3_666 C(16) F(17B) 3.355(9) no . 3_666 C(17) F(3B) 3.388(13) no . 4_465 C(18) F(7) 3.347(4) no . 4_465 C(19) F(5) 3.543(3) no . 4_465 C(19) F(18B) 3.581(7) no . 3_666 C(19) O(10) 3.541(4) no . . C(20) F(18B) 3.533(9) no . 3_666 C(23) F(13) 3.405(3) no . 3_666 C(23) F(15) 3.408(4) no . 3_666 C(24) F(5) 3.396(3) no . 4_465 C(24) F(18B) 3.549(11) no . 3_666 C(25) F(5) 3.219(3) no . 4_465 C(25) F(18B) 3.346(10) no . 3_666 C(29) F(7) 3.349(4) no . 1_455 C(29) F(8) 3.443(4) no . 1_455 C(30) F(3A) 3.241(7) no . 1_455 C(30) F(14) 3.263(4) no . 1_455 C(31) F(3A) 3.477(6) no . 1_455 C(31) O(10) 3.509(4) no . . C(35) F(12) 3.530(4) no . 2_555 C(36) F(10) 3.499(4) no . 2_555 C(36) F(12) 3.300(3) no . 2_555 C(40) F(16A) 3.484(8) no . 2_655 C(40) F(16B) 3.451(10) no . 2_655 C(48) F(4) 3.429(3) no . 4_565 C(54) F(4) 3.430(4) no . 4_465 C(54) F(5) 3.578(4) no . 4_465 C(54) F(11) 3.398(4) no . 4_465 C(54) F(14) 3.421(4) no . 1_455 C(54) F(2B) 3.372(12) no . 1_455 C(55) F(3A) 3.548(7) no . 1_455 C(55) F(2B) 3.421(13) no . 1_455 Eu(1) H(7) 3.4492 no . . P(1) H(2) 2.8164 no . . P(1) H(6) 2.9455 no . . P(1) H(7) 2.8219 no . . P(1) H(11) 2.9135 no . . P(2) H(12) 2.8173 no . . P(2) H(16) 2.9235 no . . P(2) H(17) 2.7989 no . . P(2) H(21) 2.9489 no . . P(3) H(22) 2.7720 no . . P(3) H(26) 2.9497 no . . P(3) H(27) 2.8001 no . . P(3) H(31) 2.9291 no . . F(1A) H(32) 2.3832 no . . F(2A) H(7) 2.8520 no . . F(2A) H(32) 3.5374 no . . F(3A) H(32) 3.5578 no . . F(4) H(27) 2.6829 no . . F(4) H(28) 2.6457 no . . F(5) H(32) 3.0366 no . . F(6) H(28) 2.9488 no . . F(6) H(32) 2.4997 no . . F(8) H(33) 3.2782 no . . F(9) H(33) 2.3871 no . . F(10) H(33) 2.3993 no . . F(11) H(33) 3.4015 no . . F(12) H(22) 2.9198 no . . F(13) H(8) 3.0670 no . . F(13) H(12) 2.9629 no . . F(13) H(34) 3.1494 no . . F(14) H(7) 3.4427 no . . F(14) H(8) 3.0040 no . . F(15) H(34) 2.4892 no . . F(16A) H(34) 2.5661 no . . F(17A) H(17) 3.3171 no . . F(17A) H(18) 3.4542 no . . F(18A) H(17) 2.8172 no . . F(18A) H(18) 2.9922 no . . F(18A) H(34) 2.9803 no . . F(16B) H(33) 3.3172 no . . F(16B) H(34) 3.2353 no . . F(17B) H(17) 2.6947 no . . F(17B) H(18) 2.7125 no . . F(18B) H(34) 2.4404 no . . F(1B) H(2) 3.4257 no . . F(1B) H(32) 2.7487 no . . F(2B) H(7) 2.9756 no . . F(3B) H(32) 2.8359 no . . O(1) H(1) 3.5054 no . . O(1) H(2) 2.5892 no . . O(1) H(7) 2.5845 no . . O(1) H(27) 3.4085 no . . O(2) H(1) 3.5153 no . . O(2) H(7) 3.0374 no . . O(2) H(12) 2.6968 no . . O(2) H(17) 2.5874 no . . O(3) H(1) 3.5209 no . . O(3) H(22) 2.5189 no . . O(3) H(27) 2.6379 no . . O(4) H(7) 2.7511 no . . O(4) H(32) 3.1355 no . . O(5) H(27) 2.6811 no . . O(5) H(32) 3.1374 no . . O(6) H(33) 3.1661 no . . O(7) H(22) 3.5563 no . . O(7) H(33) 3.1596 no . . O(8) H(7) 2.6889 no . . O(8) H(34) 3.1252 no . . O(9) H(17) 2.5414 no . . O(9) H(34) 3.1230 no . . O(10) H(35) 2.4862 no . . O(10) H(36) 3.0855 no . . O(10) H(37) 2.8074 no . . O(10) H(38) 2.9027 no . . O(10) H(39) 2.4472 no . . O(10) H(40) 3.0301 no . . C(1) H(6) 3.1417 no . . C(1) H(11) 3.4914 no . . C(1) H(16) 3.0411 no . . C(1) H(21) 3.3183 no . . C(1) H(26) 3.4507 no . . C(1) H(31) 3.1680 no . . C(2) H(1) 2.9935 no . . C(2) H(3) 3.2000 no . . C(2) H(5) 3.2186 no . . C(2) H(11) 3.0804 no . . C(2) H(31) 3.2060 no . . C(3) H(4) 3.2602 no . . C(3) H(6) 3.3006 no . . C(4) H(5) 3.2024 no . . C(5) H(2) 3.3142 no . . C(5) H(6) 3.2601 no . . C(5) H(30) 3.4105 no . . C(6) H(3) 3.2106 no . . C(6) H(30) 3.4697 no . . C(6) H(31) 3.4908 no . . C(7) H(1) 3.0285 no . . C(7) H(2) 3.3177 no . . C(7) H(4) 3.2452 no . . C(7) H(11) 2.7965 no . . C(7) H(31) 2.9807 no . . C(8) H(1) 3.3457 no . . C(8) H(6) 3.4130 no . . C(8) H(8) 3.2085 no . . C(8) H(10) 3.2432 no . . C(8) H(12) 3.5812 no . . C(9) H(9) 3.2428 no . . C(9) H(11) 3.2226 no . . C(9) H(12) 3.3201 no . . C(10) H(10) 3.2347 no . . C(10) H(12) 3.4183 no . . C(11) H(7) 3.2726 no . . C(11) H(11) 3.1983 no . . C(12) H(8) 3.2057 no . . C(13) H(6) 3.0578 no . . C(13) H(7) 3.2792 no . . C(13) H(9) 3.2340 no . . C(13) H(16) 3.5890 no . . C(14) H(1) 3.0410 no . . C(14) H(11) 3.3100 no . . C(14) H(13) 3.2339 no . . C(14) H(15) 3.2254 no . . C(14) H(21) 3.2306 no . . C(15) H(14) 3.2864 no . . C(15) H(16) 3.2804 no . . C(16) H(15) 3.2352 no . . C(17) H(10) 3.4522 no . . C(17) H(12) 3.2540 no . . C(17) H(16) 3.2580 no . . C(18) H(11) 3.5230 no . . C(18) H(13) 3.2331 no . . C(19) H(1) 3.0291 no . . C(19) H(11) 3.0923 no . . C(19) H(12) 3.2723 no . . C(19) H(14) 3.2754 no . . C(19) H(21) 2.9653 no . . C(20) H(1) 3.2971 no . . C(20) H(16) 3.4163 no . . C(20) H(18) 3.2343 no . . C(20) H(20) 3.2131 no . . C(20) H(22) 3.2928 no . . C(21) H(19) 3.2546 no . . C(21) H(21) 3.2490 no . . C(21) H(22) 3.1525 no . . C(22) H(20) 3.2192 no . . C(22) H(22) 3.4749 no . . C(23) H(17) 3.2454 no . . C(23) H(21) 3.2071 no . . C(23) H(23) 3.4458 no . . C(24) H(18) 3.2538 no . . C(25) H(1) 3.4529 no . . C(25) H(16) 3.1074 no . . C(25) H(17) 3.2578 no . . C(25) H(19) 3.2497 no . . C(26) H(1) 3.1033 no . . C(26) H(21) 3.2599 no . . C(26) H(23) 3.1844 no . . C(26) H(25) 3.2667 no . . C(26) H(31) 3.3345 no . . C(27) H(24) 3.2548 no . . C(27) H(26) 3.2244 no . . C(28) H(25) 3.2783 no . . C(29) H(20) 3.4647 no . . C(29) H(22) 3.2315 no . . C(29) H(26) 3.1819 no . . C(30) H(23) 3.2010 no . . C(31) H(1) 3.3075 no . . C(31) H(21) 3.1921 no . . C(31) H(22) 3.2148 no . . C(31) H(24) 3.2698 no . . C(31) H(31) 2.9809 no . . C(32) H(1) 3.1642 no . . C(32) H(26) 3.1834 no . . C(32) H(28) 3.2681 no . . C(32) H(30) 3.2311 no . . C(33) H(2) 3.4558 no . . C(33) H(29) 3.2505 no . . C(33) H(31) 3.2868 no . . C(34) H(30) 3.2392 no . . C(35) H(27) 3.2080 no . . C(35) H(31) 3.2490 no . . C(36) H(28) 3.2715 no . . C(37) H(1) 3.2384 no . . C(37) H(6) 3.5788 no . . C(37) H(26) 2.8425 no . . C(37) H(27) 3.2118 no . . C(37) H(29) 3.2082 no . . C(38) H(7) 3.5802 no . . C(38) H(32) 2.6097 no . . C(39) H(2) 3.5846 no . . C(39) H(7) 3.3989 no . . C(40) H(2) 3.2422 no . . C(41) H(2) 3.5907 no . . C(41) H(27) 3.1073 no . . C(42) H(27) 3.2884 no . . C(42) H(28) 3.2661 no . . C(42) H(32) 2.5680 no . . C(43) H(33) 2.5927 no . . C(47) H(33) 2.6248 no . . C(48) H(8) 3.5624 no . . C(48) H(34) 2.6044 no . . C(49) H(7) 3.5930 no . . C(51) H(17) 2.9197 no . . C(52) H(17) 3.2028 no . . C(52) H(34) 2.5960 no . . C(54) H(38) 2.8589 no . . C(54) H(39) 3.3596 no . . C(54) H(40) 2.7043 no . . C(55) H(35) 3.3170 no . . C(55) H(36) 2.6117 no . . C(55) H(37) 2.9919 no . . H(1) H(6) 2.5624 no . . H(1) H(11) 3.2445 no . . H(1) H(16) 2.4905 no . . H(1) H(21) 3.0002 no . . H(1) H(26) 2.9792 no . . H(1) H(31) 2.7347 no . . H(2) H(3) 2.3227 no . . H(2) H(32) 3.3562 no . . H(3) H(4) 2.3290 no . . H(4) H(5) 2.3049 no . . H(5) H(6) 2.2914 no . . H(6) H(11) 2.3160 no . . H(6) H(31) 3.0346 no . . H(7) H(8) 2.3093 no . . H(8) H(9) 2.3006 no . . H(9) H(10) 2.3168 no . . H(10) H(11) 2.2782 no . . H(11) H(16) 3.1986 no . . H(12) H(13) 2.3146 no . . H(13) H(14) 2.3440 no . . H(14) H(15) 2.3501 no . . H(15) H(16) 2.2893 no . . H(16) H(21) 2.4528 no . . H(17) H(18) 2.3007 no . . H(17) H(22) 3.3611 no . . H(18) H(19) 2.3483 no . . H(19) H(20) 2.3276 no . . H(19) H(23) 3.5459 no . . H(20) H(21) 2.2446 no . . H(21) H(26) 3.3711 no . . H(22) H(23) 2.2706 no . . H(23) H(24) 2.3046 no . . H(24) H(25) 2.4109 no . . H(25) H(26) 2.2476 no . . H(26) H(31) 2.2825 no . . H(27) H(28) 2.3229 no . . H(28) H(29) 2.3667 no . . H(29) H(30) 2.2916 no . . H(30) H(31) 2.2797 no . . H(35) H(38) 3.5257 no . . H(36) H(38) 2.6311 no . . H(36) H(39) 3.5502 no . . H(36) H(40) 2.6532 no . . H(37) H(38) 3.4876 no . . H(37) H(40) 2.8676 no . . F(1A) H(33) 2.9416 no . 2_655 F(1A) H(38) 3.2715 no . 1_655 F(2A) H(36) 3.0952 no . 1_655 F(2A) H(38) 3.0491 no . 1_655 F(3A) H(14) 2.7591 no . 4_564 F(3A) H(25) 2.5655 no . 1_655 F(3A) H(26) 3.0539 no . 1_655 F(3A) H(36) 3.2967 no . 1_655 F(3A) H(38) 2.6551 no . 1_655 F(4) H(8) 3.3658 no . 4_464 F(4) H(35) 2.9112 no . 4_564 F(4) H(37) 3.1580 no . 4_564 F(5) H(15) 3.5361 no . 4_564 F(5) H(16) 3.1435 no . 4_564 F(5) H(20) 3.0042 no . 4_564 F(5) H(21) 2.6688 no . 4_564 F(5) H(35) 2.8285 no . 4_564 F(5) H(37) 3.4722 no . 4_564 F(7) H(3) 3.2782 no . 2_645 F(7) H(6) 3.5504 no . 4_564 F(7) H(10) 3.1117 no . 4_564 F(7) H(11) 2.8536 no . 4_564 F(7) H(15) 2.9010 no . 4_564 F(7) H(24) 2.8502 no . 1_655 F(8) H(3) 3.0089 no . 2_645 F(8) H(23) 3.5481 no . 1_655 F(8) H(24) 2.5948 no . 1_655 F(9) H(3) 2.9761 no . 2_645 F(9) H(5) 2.9134 no . 4_564 F(9) H(6) 3.0440 no . 4_564 F(9) H(39) 3.4298 no . 4_564 F(10) H(30) 2.5943 no . 2_545 F(10) H(38) 3.1170 no . 2_545 F(10) H(39) 3.3142 no . 2_545 F(10) H(40) 3.0083 no . 4_564 F(11) H(4) 3.5873 no . 2_545 F(11) H(8) 3.2799 no . 4_464 F(11) H(9) 3.2164 no . 4_464 F(11) H(36) 2.9433 no . 4_564 F(11) H(37) 3.0625 no . 4_564 F(11) H(40) 2.7898 no . 4_564 F(12) H(9) 3.4335 no . 4_464 F(12) H(29) 2.9924 no . 2_545 F(12) H(30) 2.5806 no . 2_545 F(13) H(18) 3.5319 no . 3_666 F(13) H(19) 2.7009 no . 3_666 F(13) H(28) 2.8345 no . 4_565 F(14) H(20) 3.4463 no . 1_655 F(14) H(25) 2.6655 no . 1_655 F(14) H(35) 2.8005 no . 1_655 F(14) H(36) 3.1600 no . 1_655 F(15) H(19) 2.7311 no . 3_666 F(15) H(20) 2.7878 no . 1_655 F(15) H(20) 3.5941 no . 3_666 F(16A) H(32) 2.7811 no . 2_645 F(17A) H(13) 3.5941 no . 3_666 F(18A) H(12) 3.4012 no . 3_666 F(16B) H(32) 2.6584 no . 2_645 F(17B) H(13) 3.3334 no . 3_666 F(17B) H(29) 3.5826 no . 2_545 F(1B) H(33) 3.2377 no . 2_655 F(1B) H(38) 3.4006 no . 1_655 F(2B) H(25) 3.0010 no . 1_655 F(2B) H(36) 2.5313 no . 1_655 F(2B) H(38) 2.6609 no . 1_655 F(3B) H(14) 2.7021 no . 4_564 F(3B) H(38) 2.9140 no . 1_655 O(3) H(9) 3.3039 no . 4_464 O(4) H(15) 3.5432 no . 4_564 O(4) H(25) 3.3780 no . 1_655 O(5) H(37) 3.1776 no . 4_564 O(6) H(15) 3.3715 no . 4_564 O(6) H(24) 3.5618 no . 1_655 O(7) H(9) 3.4651 no . 4_464 O(7) H(37) 2.9840 no . 4_564 O(8) H(25) 3.5919 no . 1_655 O(10) H(1) 2.3284 no . . O(10) H(6) 2.5747 no . . O(10) H(16) 2.6334 no . . O(10) H(21) 3.3697 no . . O(10) H(26) 2.8104 no . . O(10) H(31) 2.8436 no . . C(5) H(11) 3.5176 no . 3_676 C(6) H(39) 3.0589 no . . C(7) H(39) 3.2253 no . . C(8) H(4) 3.3989 no . 3_676 C(10) H(36) 3.2946 no . 1_655 C(11) H(4) 3.5989 no . 3_676 C(11) H(22) 3.5485 no . 4_565 C(12) H(4) 2.9694 no . 3_676 C(13) H(4) 2.8337 no . 3_676 C(22) H(29) 3.0435 no . 2_545 C(23) H(28) 3.5726 no . 2_545 C(23) H(29) 3.5113 no . 2_545 C(23) H(34) 3.0933 no . 3_666 C(24) H(34) 3.2489 no . 3_666 C(27) H(9) 3.2041 no . 4_464 C(27) H(10) 2.9488 no . 4_464 C(28) H(10) 2.7597 no . 4_464 C(29) H(10) 3.3449 no . 4_464 C(30) H(14) 3.2445 no . 4_464 C(31) H(14) 3.2084 no . 4_464 C(32) H(13) 3.4064 no . 4_464 C(33) H(9) 3.4587 no . 4_464 C(33) H(13) 3.1517 no . 4_464 C(34) H(13) 2.8986 no . 4_464 C(34) H(18) 3.5720 no . 2_555 C(35) H(13) 2.9229 no . 4_464 C(35) H(18) 3.1756 no . 2_555 C(36) H(13) 3.1885 no . 4_464 C(37) H(13) 3.4223 no . 4_464 C(38) H(38) 3.2294 no . 1_655 C(39) H(15) 3.3775 no . 4_564 C(40) H(15) 3.3735 no . 4_564 C(41) H(15) 3.5336 no . 4_564 C(42) H(35) 3.3994 no . 4_564 C(43) H(3) 3.3381 no . 2_645 C(43) H(24) 3.2291 no . 1_655 C(44) H(37) 3.5545 no . 4_564 C(45) H(37) 3.2086 no . 4_564 C(45) H(40) 3.0848 no . 4_564 C(46) H(37) 2.9322 no . 4_564 C(46) H(40) 3.3500 no . 4_564 C(47) H(30) 3.1282 no . 2_545 C(47) H(37) 3.5534 no . 4_564 C(47) H(40) 3.1804 no . 4_564 C(48) H(19) 3.2242 no . 3_666 C(53) H(1) 3.4794 no . . C(53) H(6) 3.4180 no . . C(53) H(26) 3.0165 no . . C(53) H(31) 3.2560 no . . C(54) H(8) 3.2749 no . 1_455 C(54) H(26) 3.5524 no . . C(55) H(5) 3.5534 no . . C(55) H(31) 3.2015 no . . C(55) H(33) 3.4203 no . 4_465 H(1) O(10) 2.3284 no . . H(1) C(53) 3.4794 no . . H(3) F(7) 3.2782 no . 2_655 H(3) F(8) 3.0089 no . 2_655 H(3) F(9) 2.9761 no . 2_655 H(3) C(43) 3.3381 no . 2_655 H(3) H(10) 3.5425 no . 3_676 H(3) H(11) 3.5014 no . 3_676 H(3) H(23) 3.1670 no . 2_555 H(4) F(11) 3.5873 no . 2_555 H(4) C(8) 3.3989 no . 3_676 H(4) C(11) 3.5989 no . 3_676 H(4) C(12) 2.9694 no . 3_676 H(4) C(13) 2.8337 no . 3_676 H(4) H(10) 3.1466 no . 3_676 H(4) H(11) 2.8999 no . 3_676 H(5) F(9) 2.9134 no . 4_465 H(5) C(55) 3.5534 no . . H(5) H(39) 2.5937 no . . H(6) F(7) 3.5504 no . 4_465 H(6) F(9) 3.0440 no . 4_465 H(6) O(10) 2.5747 no . . H(6) C(53) 3.4180 no . . H(6) H(39) 2.9179 no . . H(8) F(4) 3.3658 no . 4_565 H(8) F(11) 3.2799 no . 4_565 H(8) C(54) 3.2749 no . 1_655 H(8) H(35) 3.4465 no . 1_655 H(8) H(36) 2.6409 no . 1_655 H(8) H(37) 3.2544 no . 1_655 H(9) F(11) 3.2164 no . 4_565 H(9) F(12) 3.4335 no . 4_565 H(9) O(3) 3.3039 no . 4_565 H(9) O(7) 3.4651 no . 4_565 H(9) C(27) 3.2041 no . 4_565 H(9) C(33) 3.4587 no . 4_565 H(9) H(22) 2.8922 no . 4_565 H(9) H(27) 3.0580 no . 4_565 H(10) F(7) 3.1117 no . 4_465 H(10) C(27) 2.9488 no . 4_565 H(10) C(28) 2.7597 no . 4_565 H(10) C(29) 3.3449 no . 4_565 H(10) H(3) 3.5425 no . 3_676 H(10) H(4) 3.1466 no . 3_676 H(10) H(22) 3.1087 no . 4_565 H(10) H(23) 2.7842 no . 4_565 H(11) F(7) 2.8536 no . 4_465 H(11) C(5) 3.5176 no . 3_676 H(11) H(3) 3.5014 no . 3_676 H(11) H(4) 2.8999 no . 3_676 H(12) F(18A) 3.4012 no . 3_666 H(12) H(18) 3.2917 no . 3_666 H(13) F(17A) 3.5941 no . 3_666 H(13) F(17B) 3.3334 no . 3_666 H(13) C(32) 3.4064 no . 4_565 H(13) C(33) 3.1517 no . 4_565 H(13) C(34) 2.8986 no . 4_565 H(13) C(35) 2.9229 no . 4_565 H(13) C(36) 3.1885 no . 4_565 H(13) C(37) 3.4223 no . 4_565 H(13) H(18) 3.4177 no . 3_666 H(13) H(28) 3.2806 no . 4_565 H(13) H(29) 3.3115 no . 4_565 H(14) F(3A) 2.7591 no . 4_465 H(14) F(3B) 2.7021 no . 4_465 H(14) C(30) 3.2445 no . 4_565 H(14) C(31) 3.2084 no . 4_565 H(14) H(25) 3.3006 no . 4_565 H(14) H(26) 3.2181 no . 4_565 H(15) F(5) 3.5361 no . 4_465 H(15) F(7) 2.9010 no . 4_465 H(15) O(4) 3.5432 no . 4_465 H(15) O(6) 3.3715 no . 4_465 H(15) C(39) 3.3775 no . 4_465 H(15) C(40) 3.3735 no . 4_465 H(15) C(41) 3.5336 no . 4_465 H(16) F(5) 3.1435 no . 4_465 H(16) O(10) 2.6334 no . . H(16) H(35) 3.5857 no . . H(18) F(13) 3.5319 no . 3_666 H(18) C(34) 3.5720 no . 2_545 H(18) C(35) 3.1756 no . 2_545 H(18) H(12) 3.2917 no . 3_666 H(18) H(13) 3.4177 no . 3_666 H(18) H(28) 3.3156 no . 2_545 H(18) H(29) 2.5711 no . 2_545 H(19) F(13) 2.7009 no . 3_666 H(19) F(15) 2.7311 no . 3_666 H(19) C(48) 3.2242 no . 3_666 H(19) H(28) 2.8598 no . 2_545 H(19) H(29) 3.3780 no . 2_545 H(19) H(34) 3.0929 no . 3_666 H(20) F(5) 3.0042 no . 4_465 H(20) F(14) 3.4463 no . 1_455 H(20) F(15) 2.7878 no . 1_455 H(20) F(15) 3.5941 no . 3_666 H(20) H(34) 3.3443 no . 3_666 H(21) F(5) 2.6688 no . 4_465 H(21) O(10) 3.3697 no . . H(21) H(35) 3.1237 no . . H(22) C(11) 3.5485 no . 4_464 H(22) H(9) 2.8922 no . 4_464 H(22) H(10) 3.1087 no . 4_464 H(23) F(8) 3.5481 no . 1_455 H(23) H(3) 3.1670 no . 2_545 H(23) H(10) 2.7842 no . 4_464 H(23) H(29) 2.9753 no . 2_545 H(24) F(7) 2.8502 no . 1_455 H(24) F(8) 2.5948 no . 1_455 H(24) O(6) 3.5618 no . 1_455 H(24) C(43) 3.2291 no . 1_455 H(25) F(3A) 2.5655 no . 1_455 H(25) F(14) 2.6655 no . 1_455 H(25) F(2B) 3.0010 no . 1_455 H(25) O(4) 3.3780 no . 1_455 H(25) O(8) 3.5919 no . 1_455 H(25) H(14) 3.3006 no . 4_464 H(25) H(35) 3.3014 no . . H(25) H(36) 3.5093 no . . H(26) F(3A) 3.0539 no . 1_455 H(26) O(10) 2.8104 no . . H(26) C(53) 3.0165 no . . H(26) C(54) 3.5524 no . . H(26) H(14) 3.2181 no . 4_464 H(26) H(35) 3.2638 no . . H(26) H(38) 3.3258 no . . H(27) H(9) 3.0580 no . 4_464 H(28) F(13) 2.8345 no . 4_464 H(28) C(23) 3.5726 no . 2_555 H(28) H(13) 3.2806 no . 4_464 H(28) H(18) 3.3156 no . 2_555 H(28) H(19) 2.8598 no . 2_555 H(29) F(12) 2.9924 no . 2_555 H(29) F(17B) 3.5826 no . 2_555 H(29) C(22) 3.0435 no . 2_555 H(29) C(23) 3.5113 no . 2_555 H(29) H(13) 3.3115 no . 4_464 H(29) H(18) 2.5711 no . 2_555 H(29) H(19) 3.3780 no . 2_555 H(29) H(23) 2.9753 no . 2_555 H(30) F(10) 2.5943 no . 2_555 H(30) F(12) 2.5806 no . 2_555 H(30) C(47) 3.1282 no . 2_555 H(30) H(38) 3.5680 no . . H(30) H(39) 3.3666 no . . H(31) O(10) 2.8436 no . . H(31) C(53) 3.2560 no . . H(31) C(55) 3.2015 no . . H(31) H(38) 3.0655 no . . H(31) H(39) 2.8436 no . . H(32) F(16A) 2.7811 no . 2_655 H(32) F(16B) 2.6584 no . 2_655 H(33) F(1A) 2.9416 no . 2_645 H(33) F(1B) 3.2377 no . 2_645 H(33) C(55) 3.4203 no . 4_564 H(33) H(39) 3.4815 no . 4_564 H(33) H(40) 2.7184 no . 4_564 H(34) C(23) 3.0933 no . 3_666 H(34) C(24) 3.2489 no . 3_666 H(34) H(19) 3.0929 no . 3_666 H(34) H(20) 3.3443 no . 3_666 H(35) F(4) 2.9112 no . 4_465 H(35) F(5) 2.8285 no . 4_465 H(35) F(14) 2.8005 no . 1_455 H(35) C(42) 3.3994 no . 4_465 H(35) H(8) 3.4465 no . 1_455 H(35) H(16) 3.5857 no . . H(35) H(21) 3.1237 no . . H(35) H(25) 3.3014 no . . H(35) H(26) 3.2638 no . . H(36) F(2A) 3.0952 no . 1_455 H(36) F(3A) 3.2967 no . 1_455 H(36) F(11) 2.9433 no . 4_465 H(36) F(14) 3.1600 no . 1_455 H(36) F(2B) 2.5313 no . 1_455 H(36) C(10) 3.2946 no . 1_455 H(36) H(8) 2.6409 no . 1_455 H(36) H(25) 3.5093 no . . H(37) F(4) 3.1580 no . 4_465 H(37) F(5) 3.4722 no . 4_465 H(37) F(11) 3.0625 no . 4_465 H(37) O(5) 3.1776 no . 4_465 H(37) O(7) 2.9840 no . 4_465 H(37) C(44) 3.5545 no . 4_465 H(37) C(45) 3.2086 no . 4_465 H(37) C(46) 2.9322 no . 4_465 H(37) C(47) 3.5534 no . 4_465 H(37) H(8) 3.2544 no . 1_455 H(38) F(1A) 3.2715 no . 1_455 H(38) F(2A) 3.0491 no . 1_455 H(38) F(3A) 2.6551 no . 1_455 H(38) F(10) 3.1170 no . 2_555 H(38) F(1B) 3.4006 no . 1_455 H(38) F(2B) 2.6609 no . 1_455 H(38) F(3B) 2.9140 no . 1_455 H(38) C(38) 3.2294 no . 1_455 H(38) H(26) 3.3258 no . . H(38) H(30) 3.5680 no . . H(38) H(31) 3.0655 no . . H(39) F(9) 3.4298 no . 4_465 H(39) F(10) 3.3142 no . 2_555 H(39) C(6) 3.0589 no . . H(39) C(7) 3.2253 no . . H(39) H(5) 2.5937 no . . H(39) H(6) 2.9179 no . . H(39) H(30) 3.3666 no . . H(39) H(31) 2.8436 no . . H(39) H(33) 3.4815 no . 4_465 H(40) F(10) 3.0083 no . 4_465 H(40) F(11) 2.7898 no . 4_465 H(40) C(45) 3.0848 no . 4_465 H(40) C(46) 3.3500 no . 4_465 H(40) C(47) 3.1804 no . 4_465 H(40) H(33) 2.7184 no . 4_465 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================