data_FeCO5_a _publ_section_references ; Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. The program DSR was used for model building: D. Kratzert, I. Krossing, J. Appl. Cryst. 2018, 51, 928-934. doi: 10.1107/S1600576718004508 ; _audit_contact_author_name ? _audit_contact_author_email ? _audit_contact_author_address ? _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _audit_creation_method ; FinalCif V97 by Daniel Kratzert, Freiburg 2022, https://dkratzert.de/finalcif.html ; _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C21 Al F36 Fe O9' _chemical_formula_moiety 'C16 Al F36 O4, C5 Fe O5' _chemical_formula_weight 1163.04 _chemical_melting_point ? _chemical_absolute_configuration ? _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.1960(8) _cell_length_b 16.8308(10) _cell_length_c 29.4979(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7047.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9615 _cell_measurement_theta_min 2.3305 _cell_measurement_theta_max 24.207 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_recrystallization_method ;A solution of 1,2,3,4-tetrafluorobenzene was layered with n-pentane ; _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.192 _exptl_crystal_F_000 4488 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _exptl_absorpt_coefficient_mu 0.693 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6640 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_measurement_ambient_temperature_device_make ? _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.4 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 147475 _diffrn_reflns_av_unetI/netI 0.0391 _diffrn_reflns_av_R_equivalents 0.0626 _diffrn_reflns_theta_min 1.381 _diffrn_reflns_theta_max 27.908 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 16846 _reflns_number_gt 14045 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.833 _reflns_Friedel_fraction_max 0.999 _reflns_Friedel_fraction_full 1.000 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection 'Bruker BIS V6.2.14/2020-04-30' _computing_cell_refinement 'SAINT V8.38A' _computing_data_reduction 'SAINT V8.38A' _computing_structure_solution 'SHELXT (G. Sheldrick)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.9001P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_number_reflns 16846 _refine_ls_number_parameters 1347 _refine_ls_number_restraints 12780 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.0900 _refine_ls_wR_factor_gt 0.0819 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 0.844 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.694 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_Flack 0.029(14) _refine_ls_abs_structure_details ; Refined as an inversion twin. ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.63923(4) 0.75232(4) 0.12816(2) 0.02271(13) Uani 1 1 d . . . . . C1 C 0.7117(3) 0.6927(3) 0.16885(16) 0.0296(10) Uani 1 1 d . . . . . C2 C 0.6966(3) 0.6981(3) 0.08045(16) 0.0274(10) Uani 1 1 d . . . . . Al1 Al -0.05482(8) 0.32475(7) 0.38576(4) 0.0176(2) Uani 1 1 d . . . . . O1 O 0.7551(3) 0.6564(2) 0.19295(12) 0.0400(9) Uani 1 1 d . . . . . C3 C 0.5937(3) 0.8267(3) 0.08620(17) 0.0292(10) Uani 1 1 d . . . . . Al2 Al 0.54476(8) 0.26769(6) 0.13205(4) 0.0178(2) Uani 1 1 d . . . . . O2 O 0.7305(2) 0.6648(2) 0.05147(11) 0.0335(8) Uani 1 1 d . . . . . C4 C 0.6009(3) 0.8201(3) 0.17517(17) 0.0296(10) Uani 1 1 d . . . . . C5 C 0.5313(3) 0.6847(2) 0.13056(15) 0.0236(8) Uani 1 1 d . . . . . O3 O 0.5686(3) 0.8722(2) 0.06090(13) 0.0383(8) Uani 1 1 d . . . . . Fe2 Fe 1.03314(4) 0.16953(3) 0.13320(2) 0.02300(13) Uani 1 1 d . . . . . O8 O 1.1705(2) 0.14028(19) 0.20860(12) 0.0307(7) Uani 1 1 d . . . . . C8 C 1.1208(3) 0.1534(2) 0.17994(16) 0.0250(9) Uani 1 1 d . . . . . O5 O 0.4692(2) 0.64429(18) 0.13227(11) 0.0306(7) Uani 1 1 d . . . . . O4 O 0.5776(3) 0.8622(2) 0.20266(12) 0.0372(8) Uani 1 1 d . . . . . C9 C 0.9387(3) 0.1661(3) 0.17716(18) 0.0296(10) Uani 1 1 d . . . . . O9 O 0.8827(3) 0.1629(2) 0.20398(13) 0.0401(9) Uani 1 1 d . . . . . C6 C 0.9408(3) 0.1514(3) 0.08884(18) 0.0306(10) Uani 1 1 d . . . . . O6 O 0.8854(3) 0.1404(2) 0.06289(13) 0.0372(8) Uani 1 1 d . . . . . C7 C 1.1281(4) 0.1539(2) 0.08964(16) 0.0276(10) Uani 1 1 d . . . . . O7 O 1.1849(3) 0.1460(2) 0.06353(12) 0.0346(8) Uani 1 1 d . . . . . C10 C 1.0368(3) 0.2828(2) 0.12896(15) 0.0250(9) Uani 1 1 d . . . . . O10 O 1.0383(2) 0.34893(17) 0.12549(11) 0.0300(7) Uani 1 1 d . . . . . O1_1 O -0.15649(19) 0.37992(16) 0.37743(9) 0.0202(6) Uani 1 1 d D U . . . C1_1 C -0.2507(3) 0.3813(2) 0.38360(13) 0.0196(8) Uani 1 1 d D U . . . C2_1 C -0.2748(3) 0.3828(3) 0.43472(16) 0.0311(10) Uani 1 1 d D U . . . F1_1 F -0.2580(2) 0.45537(19) 0.45214(10) 0.0429(8) Uani 1 1 d D U . . . F2_1 F -0.3647(2) 0.3650(2) 0.44335(10) 0.0432(7) Uani 1 1 d D U . . . F3_1 F -0.2210(2) 0.3312(2) 0.45698(9) 0.0405(7) Uani 1 1 d D U . . . C3_1 C -0.2983(3) 0.3074(2) 0.36179(16) 0.0287(10) Uani 1 1 d D U . . . F4_1 F -0.2581(2) 0.28958(17) 0.32261(10) 0.0387(7) Uani 1 1 d D U . . . F5_1 F -0.2916(2) 0.24337(15) 0.38893(12) 0.0420(7) Uani 1 1 d D U . . . F6_1 F -0.39094(18) 0.31889(17) 0.35396(10) 0.0362(7) Uani 1 1 d D U . . . C4_1 C -0.2913(3) 0.4563(3) 0.36034(15) 0.0264(9) Uani 1 1 d D U . . . F7_1 F -0.2942(2) 0.44731(18) 0.31540(9) 0.0374(7) Uani 1 1 d D U . . . F8_1 F -0.37829(18) 0.47302(15) 0.37445(10) 0.0331(6) Uani 1 1 d D U . . . F9_1 F -0.23742(19) 0.51945(14) 0.36886(11) 0.0363(6) Uani 1 1 d D U . . . O1_2 O 0.0254(2) 0.35714(16) 0.34541(9) 0.0212(6) Uani 1 1 d D U . . . C1_2 C 0.0376(3) 0.3824(2) 0.30214(13) 0.0216(8) Uani 1 1 d D U . . . C2_2 C -0.0309(3) 0.4511(3) 0.29022(16) 0.0319(10) Uani 1 1 d D U . . . F1_2 F -0.1162(2) 0.4245(2) 0.28012(10) 0.0440(8) Uani 1 1 d D U . . . F2_2 F -0.0003(3) 0.4952(2) 0.25549(12) 0.0555(9) Uani 1 1 d D U . . . F3_2 F -0.0396(2) 0.49957(15) 0.32589(11) 0.0424(7) Uani 1 1 d D U . . . C3_2 C 0.1400(3) 0.4127(3) 0.29741(15) 0.0313(10) Uani 1 1 d D U . . . F4_2 F 0.2000(2) 0.3630(2) 0.31716(11) 0.0505(9) Uani 1 1 d D U . . . F5_2 F 0.1494(2) 0.48296(18) 0.31795(10) 0.0443(8) Uani 1 1 d D U . . . F6_2 F 0.1666(2) 0.4213(2) 0.25440(10) 0.0430(8) Uani 1 1 d D U . . . C4_2 C 0.0208(4) 0.3128(3) 0.26878(16) 0.0397(12) Uani 1 1 d D U . . . F7_2 F 0.0914(3) 0.26065(19) 0.27080(12) 0.0583(10) Uani 1 1 d D U . . . F8_2 F 0.0146(3) 0.3373(2) 0.22571(10) 0.0552(9) Uani 1 1 d D U . . . F9_2 F -0.0581(2) 0.27423(19) 0.27886(10) 0.0483(8) Uani 1 1 d D U . . . O1_3 O -0.0009(2) 0.33924(16) 0.43792(10) 0.0219(6) Uani 1 1 d D U . . . C1_3 C 0.0498(3) 0.3868(2) 0.46563(13) 0.0207(8) Uani 1 1 d D U . . . C2_3 C 0.0755(3) 0.3383(3) 0.50886(15) 0.0322(10) Uani 1 1 d D U . . . F1_3 F 0.0017(2) 0.29689(17) 0.52371(9) 0.0390(7) Uani 1 1 d D U . . . F2_3 F 0.1042(2) 0.38512(19) 0.54273(9) 0.0430(8) Uani 1 1 d D U . . . F3_3 F 0.1441(2) 0.28668(17) 0.50008(11) 0.0455(8) Uani 1 1 d D U . . . C3_3 C 0.1430(3) 0.4142(3) 0.44249(15) 0.0281(9) Uani 1 1 d D U . . . F4_3 F 0.1257(2) 0.47161(15) 0.41215(9) 0.0332(6) Uani 1 1 d D U . . . F5_3 F 0.1830(2) 0.35419(17) 0.42022(10) 0.0373(7) Uani 1 1 d D U . . . F6_3 F 0.2056(2) 0.4425(2) 0.47203(10) 0.0421(7) Uani 1 1 d D U . . . C4_3 C -0.0088(3) 0.4604(3) 0.47953(15) 0.0262(9) Uani 1 1 d D U . . . F7_3 F -0.0495(2) 0.49298(15) 0.44309(9) 0.0333(6) Uani 1 1 d D U . . . F8_3 F 0.0429(2) 0.51719(15) 0.49939(9) 0.0356(7) Uani 1 1 d D U . . . F9_3 F -0.0774(2) 0.44013(17) 0.50831(9) 0.0364(7) Uani 1 1 d D U . . . O1_4 O -0.0817(5) 0.2255(3) 0.3816(2) 0.0218(9) Uani 0.897(5) 1 d D U P A 1 C1_4 C -0.0578(4) 0.1487(3) 0.39013(18) 0.0254(10) Uani 0.897(5) 1 d D U P A 1 C2_4 C -0.1263(4) 0.1136(3) 0.4255(2) 0.0370(12) Uani 0.897(5) 1 d D U P A 1 F1_4 F -0.2100(2) 0.09799(19) 0.40703(16) 0.0482(10) Uani 0.897(5) 1 d D U P A 1 F2_4 F -0.0925(7) 0.0458(3) 0.4437(3) 0.0577(14) Uani 0.897(5) 1 d D U P A 1 F3_4 F -0.1404(4) 0.1644(5) 0.45979(16) 0.0467(12) Uani 0.897(5) 1 d D U P A 1 C3_4 C 0.0437(4) 0.1429(3) 0.40858(19) 0.0312(10) Uani 0.897(5) 1 d D U P A 1 F4_4 F 0.1007(4) 0.1942(4) 0.3868(2) 0.0365(11) Uani 0.897(5) 1 d D U P A 1 F5_4 F 0.0484(3) 0.1615(2) 0.45269(11) 0.0400(9) Uani 0.897(5) 1 d D U P A 1 F6_4 F 0.0819(3) 0.0705(2) 0.40397(16) 0.0438(10) Uani 0.897(5) 1 d D U P A 1 C4_4 C -0.0649(4) 0.1018(3) 0.3452(2) 0.0356(11) Uani 0.897(5) 1 d D U P A 1 F7_4 F 0.0089(3) 0.1180(3) 0.31850(14) 0.0464(11) Uani 0.897(5) 1 d D U P A 1 F8_4 F -0.0651(3) 0.0227(2) 0.3519(2) 0.0515(13) Uani 0.897(5) 1 d D U P A 1 F9_4 F -0.1421(4) 0.1203(4) 0.32245(16) 0.0482(11) Uani 0.897(5) 1 d D U P A 1 O1_5 O 0.44040(19) 0.31834(16) 0.12269(9) 0.0201(6) Uani 1 1 d D U . . . C1_5 C 0.3645(3) 0.3523(2) 0.14229(13) 0.0203(8) Uani 1 1 d D U . . . C2_5 C 0.3093(3) 0.2912(2) 0.17144(14) 0.0226(9) Uani 1 1 d D U . . . F1_5 F 0.34866(18) 0.27959(15) 0.21183(8) 0.0290(6) Uani 1 1 d D U . . . F2_5 F 0.21985(17) 0.31279(15) 0.17912(9) 0.0279(6) Uani 1 1 d D U . . . F3_5 F 0.30659(19) 0.22052(14) 0.15079(9) 0.0296(6) Uani 1 1 d D U . . . C3_5 C 0.2976(3) 0.3828(3) 0.10432(16) 0.0308(10) Uani 1 1 d D U . . . F4_5 F 0.3471(2) 0.41843(19) 0.07165(10) 0.0467(8) Uani 1 1 d D U . . . F5_5 F 0.2524(2) 0.32191(19) 0.08519(10) 0.0412(7) Uani 1 1 d D U . . . F6_5 F 0.2338(2) 0.43334(17) 0.11956(11) 0.0424(8) Uani 1 1 d D U . . . C4_5 C 0.3943(3) 0.4225(3) 0.17323(16) 0.0293(10) Uani 1 1 d D U . . . F7_5 F 0.4173(2) 0.48592(15) 0.14849(11) 0.0426(8) Uani 1 1 d D U . . . F8_5 F 0.3258(2) 0.44442(17) 0.20188(11) 0.0414(7) Uani 1 1 d D U . . . F9_5 F 0.4693(2) 0.40219(17) 0.19780(9) 0.0350(6) Uani 1 1 d D U . . . O1_6 O 0.5256(2) 0.20358(17) 0.17685(10) 0.0233(6) Uani 1 1 d D U . . . C1_6 C 0.5625(3) 0.1545(2) 0.20828(14) 0.0222(8) Uani 1 1 d D U . . . C2_6 C 0.4797(3) 0.1107(3) 0.23198(15) 0.0295(10) Uani 1 1 d D U . . . F1_6 F 0.43793(19) 0.15793(17) 0.26294(9) 0.0340(6) Uani 1 1 d D U . . . F2_6 F 0.5072(2) 0.04547(17) 0.25406(11) 0.0433(8) Uani 1 1 d D U . . . F3_6 F 0.4141(2) 0.09027(16) 0.20262(10) 0.0378(7) Uani 1 1 d D U . . . C3_6 C 0.6284(4) 0.0919(3) 0.18599(16) 0.0313(10) Uani 1 1 d D U . . . F4_6 F 0.6856(2) 0.12674(18) 0.15600(10) 0.0387(7) Uani 1 1 d D U . . . F5_6 F 0.5784(2) 0.03741(16) 0.16362(11) 0.0465(8) Uani 1 1 d D U . . . F6_6 F 0.6820(2) 0.05419(18) 0.21610(10) 0.0431(8) Uani 1 1 d D U . . . C4_6 C 0.6189(3) 0.2015(3) 0.24413(15) 0.0266(9) Uani 1 1 d D U . . . F7_6 F 0.70323(19) 0.22309(17) 0.22852(9) 0.0343(6) Uani 1 1 d D U . . . F8_6 F 0.6331(2) 0.15960(18) 0.28236(9) 0.0378(7) Uani 1 1 d D U . . . F9_6 F 0.5735(2) 0.26767(16) 0.25581(10) 0.0368(7) Uani 1 1 d D U . . . O1_7 O 0.5735(2) 0.21798(17) 0.08310(10) 0.0249(6) Uani 1 1 d D U . . . C1_7 C 0.5431(3) 0.1812(2) 0.04470(14) 0.0256(9) Uani 1 1 d D U . . . C2_7 C 0.6309(4) 0.1499(3) 0.01987(17) 0.0401(12) Uani 1 1 d D U . . . F1_7 F 0.6795(3) 0.20998(19) 0.00145(12) 0.0557(10) Uani 1 1 d D U . . . F2_7 F 0.6097(3) 0.09933(18) -0.01370(11) 0.0499(9) Uani 1 1 d D U . . . F3_7 F 0.6889(2) 0.11249(19) 0.04852(12) 0.0484(8) Uani 1 1 d D U . . . C3_7 C 0.4766(3) 0.1107(3) 0.05617(16) 0.0323(10) Uani 1 1 d D U . . . F4_7 F 0.4153(2) 0.13159(17) 0.08822(10) 0.0371(7) Uani 1 1 d D U . . . F5_7 F 0.5256(2) 0.04860(16) 0.07155(11) 0.0427(7) Uani 1 1 d D U . . . F6_7 F 0.4272(2) 0.08653(19) 0.02012(11) 0.0474(8) Uani 1 1 d D U . . . C4_7 C 0.4893(4) 0.2404(3) 0.01384(15) 0.0375(11) Uani 1 1 d D U . . . F7_7 F 0.4012(2) 0.2507(2) 0.02751(10) 0.0455(8) Uani 1 1 d D U . . . F8_7 F 0.4863(3) 0.2152(2) -0.02959(10) 0.0581(10) Uani 1 1 d D U . . . F9_7 F 0.5322(3) 0.31089(17) 0.01365(11) 0.0520(9) Uani 1 1 d D U . . . O1_8 O 0.6378(2) 0.32927(17) 0.14616(10) 0.0231(6) Uani 1 1 d D U . . . C1_8 C 0.7033(3) 0.3830(2) 0.13379(15) 0.0236(8) Uani 1 1 d D U . . . C2_8 C 0.7672(4) 0.3501(3) 0.09601(19) 0.0407(12) Uani 1 1 d D U . . . F1_8 F 0.7233(3) 0.3518(2) 0.05606(11) 0.0562(10) Uani 1 1 d D U . . . F2_8 F 0.8475(2) 0.39153(19) 0.09133(12) 0.0492(8) Uani 1 1 d D U . . . F3_8 F 0.7912(2) 0.27507(18) 0.10443(14) 0.0586(10) Uani 1 1 d D U . . . C3_8 C 0.7643(4) 0.4024(3) 0.17603(18) 0.0395(12) Uani 1 1 d D U . . . F4_8 F 0.7119(3) 0.4114(2) 0.21258(11) 0.0555(9) Uani 1 1 d D U . . . F5_8 F 0.8247(2) 0.3435(2) 0.18428(13) 0.0569(9) Uani 1 1 d D U . . . F6_8 F 0.8151(2) 0.46912(19) 0.17060(12) 0.0532(9) Uani 1 1 d D U . . . C4_8 C 0.6556(3) 0.4611(3) 0.1169(2) 0.0396(12) Uani 1 1 d D U . . . F7_8 F 0.6228(2) 0.50375(17) 0.15193(14) 0.0557(10) Uani 1 1 d D U . . . F8_8 F 0.7156(2) 0.50779(19) 0.09430(14) 0.0563(10) Uani 1 1 d D U . . . F9_8 F 0.5840(2) 0.44435(19) 0.08979(12) 0.0486(8) Uani 1 1 d D U . . . O1_9 O -0.083(4) 0.226(2) 0.376(2) 0.0218(9) Uani 0.103(5) 1 d D U P A 2 C1_9 C -0.0626(18) 0.1472(19) 0.3818(9) 0.028(3) Uani 0.103(5) 1 d D U P A 2 C2_9 C 0.0397(18) 0.1319(16) 0.3662(10) 0.032(4) Uani 0.103(5) 1 d D U P A 2 F1_9 F 0.097(4) 0.190(3) 0.380(2) 0.034(5) Uani 0.103(5) 1 d D U P A 2 F2_9 F 0.076(3) 0.0644(19) 0.3820(12) 0.043(5) Uani 0.103(5) 1 d D U P A 2 F3_9 F 0.048(2) 0.128(3) 0.3210(9) 0.043(5) Uani 0.103(5) 1 d D U P A 2 C3_9 C -0.1305(18) 0.0979(17) 0.3517(10) 0.038(4) Uani 0.103(5) 1 d D U P A 2 F4_9 F -0.2158(17) 0.0921(15) 0.3701(14) 0.051(6) Uani 0.103(5) 1 d D U P A 2 F5_9 F -0.141(4) 0.131(3) 0.3112(12) 0.046(5) Uani 0.103(5) 1 d D U P A 2 F6_9 F -0.100(3) 0.0234(19) 0.3461(18) 0.049(5) Uani 0.103(5) 1 d D U P A 2 C4_9 C -0.079(2) 0.127(2) 0.4322(9) 0.034(4) Uani 0.103(5) 1 d D U P A 2 F7_9 F -0.153(3) 0.166(4) 0.4496(16) 0.044(6) Uani 0.103(5) 1 d D U P A 2 F8_9 F -0.096(6) 0.050(2) 0.439(2) 0.049(5) Uani 0.103(5) 1 d D U P A 2 F9_9 F -0.005(2) 0.148(2) 0.4577(10) 0.044(5) Uani 0.103(5) 1 d D U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0231(3) 0.0206(3) 0.0245(3) 0.0008(3) -0.0005(2) -0.0027(3) C1 0.028(2) 0.031(2) 0.030(2) -0.004(2) 0.004(2) -0.003(2) C2 0.025(2) 0.026(2) 0.031(3) 0.008(2) -0.0056(19) -0.0059(19) Al1 0.0202(6) 0.0123(5) 0.0204(6) 0.0002(5) 0.0006(5) -0.0002(5) O1 0.036(2) 0.048(2) 0.037(2) 0.0103(17) -0.0058(16) 0.0032(18) C3 0.025(2) 0.026(2) 0.037(3) -0.004(2) 0.0038(19) -0.005(2) Al2 0.0212(6) 0.0128(5) 0.0194(6) -0.0005(5) 0.0005(5) -0.0008(4) O2 0.0382(19) 0.0333(18) 0.0290(18) -0.0027(15) 0.0039(14) 0.0010(16) C4 0.022(2) 0.027(2) 0.040(3) 0.005(2) -0.0029(19) -0.0091(19) C5 0.027(2) 0.0196(19) 0.024(2) 0.0009(17) 0.0001(18) 0.0002(18) O3 0.043(2) 0.0293(17) 0.043(2) 0.0121(16) -0.0011(17) 0.0033(16) Fe2 0.0242(3) 0.0152(3) 0.0296(3) -0.0016(3) -0.0005(3) -0.0006(2) O8 0.0341(19) 0.0251(16) 0.0328(18) 0.0012(14) -0.0031(15) -0.0018(14) C8 0.026(2) 0.0166(19) 0.032(2) -0.0020(18) 0.0084(19) -0.0046(17) O5 0.0329(17) 0.0238(14) 0.0351(17) 0.0027(14) 0.0009(15) -0.0041(14) O4 0.044(2) 0.0323(18) 0.0349(19) -0.0102(16) 0.0064(16) -0.0040(17) C9 0.024(2) 0.0168(19) 0.048(3) -0.002(2) -0.004(2) -0.0013(19) O9 0.035(2) 0.0366(19) 0.049(2) -0.0031(17) 0.0123(17) -0.0025(17) C6 0.029(3) 0.021(2) 0.042(3) -0.006(2) 0.001(2) 0.0035(19) O6 0.033(2) 0.0315(18) 0.047(2) -0.0095(16) -0.0091(17) 0.0048(15) C7 0.035(3) 0.0161(19) 0.032(2) 0.0000(18) -0.009(2) 0.0006(19) O7 0.038(2) 0.0313(18) 0.0345(19) 0.0007(15) 0.0059(16) 0.0055(16) C10 0.028(2) 0.024(2) 0.023(2) -0.0014(18) -0.0008(19) -0.0007(18) O10 0.0378(18) 0.0176(14) 0.0346(18) 0.0002(13) -0.0051(15) 0.0006(13) O1_1 0.0218(15) 0.0155(12) 0.0235(15) 0.0005(11) 0.0003(11) -0.0003(11) C1_1 0.0191(19) 0.0173(17) 0.022(2) 0.0001(15) -0.0008(16) -0.0002(16) C2_1 0.029(2) 0.037(3) 0.028(2) 0.002(2) -0.0006(19) 0.000(2) F1_1 0.0404(17) 0.0534(19) 0.0349(17) -0.0204(14) 0.0021(13) 0.0034(15) F2_1 0.0277(15) 0.064(2) 0.0376(16) 0.0096(15) 0.0107(13) -0.0010(15) F3_1 0.0346(15) 0.0586(19) 0.0283(15) 0.0152(14) 0.0011(12) 0.0039(15) C3_1 0.024(2) 0.0203(19) 0.042(3) -0.0013(19) -0.0022(19) -0.0011(17) F4_1 0.0329(15) 0.0383(16) 0.0450(17) -0.0205(14) -0.0045(13) 0.0025(13) F5_1 0.0323(15) 0.0191(12) 0.075(2) 0.0096(14) -0.0070(14) -0.0040(12) F6_1 0.0210(13) 0.0338(15) 0.0538(18) -0.0070(13) -0.0085(12) -0.0006(12) C4_1 0.023(2) 0.025(2) 0.031(2) 0.0008(18) 0.0001(18) 0.0015(17) F7_1 0.0374(16) 0.0465(17) 0.0283(14) 0.0104(13) 0.0005(12) 0.0145(14) F8_1 0.0224(13) 0.0293(13) 0.0474(17) 0.0020(13) 0.0040(12) 0.0099(11) F9_1 0.0324(15) 0.0158(11) 0.0608(19) 0.0021(13) 0.0023(14) -0.0011(11) O1_2 0.0242(15) 0.0188(13) 0.0206(14) 0.0023(11) 0.0006(12) 0.0006(12) C1_2 0.024(2) 0.0200(18) 0.021(2) 0.0005(15) 0.0048(16) 0.0013(17) C2_2 0.034(2) 0.031(2) 0.030(2) 0.0124(19) 0.006(2) 0.005(2) F1_2 0.0272(15) 0.069(2) 0.0355(16) 0.0164(15) -0.0012(12) 0.0087(15) F2_2 0.0515(19) 0.060(2) 0.055(2) 0.0408(18) 0.0157(16) 0.0135(17) F3_2 0.0551(19) 0.0187(12) 0.0534(19) 0.0046(12) 0.0164(15) 0.0097(14) C3_2 0.027(2) 0.039(2) 0.028(2) 0.007(2) 0.0062(19) -0.003(2) F4_2 0.0241(15) 0.072(2) 0.055(2) 0.0237(18) 0.0056(14) 0.0079(15) F5_2 0.0512(19) 0.0454(17) 0.0364(17) 0.0018(14) 0.0053(14) -0.0267(16) F6_2 0.0392(17) 0.060(2) 0.0303(15) 0.0059(14) 0.0146(12) -0.0045(15) C4_2 0.052(3) 0.041(3) 0.026(2) -0.012(2) 0.009(2) -0.002(2) F7_2 0.080(2) 0.0342(17) 0.060(2) -0.0148(16) 0.0237(19) 0.0169(17) F8_2 0.071(2) 0.074(2) 0.0205(14) -0.0067(15) 0.0040(14) -0.017(2) F9_2 0.064(2) 0.0442(17) 0.0372(17) -0.0123(14) 0.0048(15) -0.0242(17) O1_3 0.0266(15) 0.0159(13) 0.0231(15) -0.0004(12) -0.0018(12) -0.0034(12) C1_3 0.024(2) 0.0184(18) 0.0193(19) 0.0000(15) -0.0030(16) -0.0028(17) C2_3 0.033(2) 0.035(2) 0.028(2) 0.006(2) -0.0080(19) -0.004(2) F1_3 0.0509(18) 0.0360(15) 0.0301(15) 0.0124(12) -0.0027(13) -0.0130(14) F2_3 0.055(2) 0.0499(18) 0.0243(14) 0.0036(13) -0.0140(13) -0.0122(15) F3_3 0.0458(18) 0.0367(15) 0.0540(19) 0.0114(14) -0.0175(15) 0.0108(15) C3_3 0.024(2) 0.029(2) 0.032(2) -0.0011(18) -0.0005(19) -0.0039(19) F4_3 0.0416(16) 0.0283(13) 0.0297(14) 0.0029(11) 0.0053(12) -0.0108(13) F5_3 0.0256(14) 0.0394(16) 0.0469(18) -0.0061(13) 0.0069(12) 0.0029(13) F6_3 0.0289(15) 0.0547(19) 0.0426(17) -0.0060(15) -0.0058(13) -0.0146(14) C4_3 0.028(2) 0.024(2) 0.027(2) -0.0037(17) -0.0010(17) -0.0037(18) F7_3 0.0436(17) 0.0200(12) 0.0363(15) -0.0002(11) -0.0095(13) 0.0069(12) F8_3 0.0440(17) 0.0258(13) 0.0369(16) -0.0112(12) -0.0018(13) -0.0079(13) F9_3 0.0369(16) 0.0369(15) 0.0355(16) -0.0105(13) 0.0105(12) -0.0026(13) O1_4 0.0266(16) 0.0116(12) 0.027(3) -0.0004(13) -0.0016(16) 0.0001(11) C1_4 0.028(2) 0.0108(17) 0.037(2) 0.0013(18) 0.0031(19) -0.0004(17) C2_4 0.038(3) 0.018(2) 0.055(3) 0.012(2) 0.010(2) 0.001(2) F1_4 0.0305(17) 0.0242(16) 0.090(3) 0.0082(19) 0.0105(18) -0.0049(14) F2_4 0.064(3) 0.0259(18) 0.083(4) 0.0293(19) 0.014(3) 0.0067(19) F3_4 0.058(3) 0.0375(19) 0.044(3) 0.014(2) 0.018(2) 0.008(2) C3_4 0.031(2) 0.020(2) 0.043(3) 0.0047(19) 0.001(2) 0.0052(19) F4_4 0.0274(18) 0.0281(17) 0.054(3) 0.0048(19) 0.0025(19) -0.0018(15) F5_4 0.049(2) 0.0310(17) 0.0399(17) 0.0043(14) -0.0103(16) 0.0095(18) F6_4 0.042(2) 0.0201(15) 0.069(3) 0.0018(18) 0.000(2) 0.0127(14) C4_4 0.039(3) 0.018(2) 0.050(3) -0.006(2) 0.000(2) -0.001(2) F7_4 0.061(3) 0.033(2) 0.046(2) -0.0109(16) 0.0134(19) 0.001(2) F8_4 0.064(3) 0.0128(14) 0.078(3) -0.0110(16) 0.001(3) -0.0006(18) F9_4 0.056(2) 0.031(2) 0.058(3) -0.015(2) -0.018(2) -0.0022(19) O1_5 0.0203(14) 0.0178(13) 0.0222(15) 0.0007(11) 0.0030(11) 0.0001(11) C1_5 0.022(2) 0.0157(17) 0.023(2) -0.0014(15) 0.0006(15) -0.0008(16) C2_5 0.022(2) 0.0195(19) 0.027(2) -0.0030(16) -0.0007(17) -0.0025(17) F1_5 0.0306(14) 0.0317(13) 0.0249(13) 0.0049(11) 0.0018(11) 0.0019(12) F2_5 0.0220(13) 0.0255(13) 0.0360(15) -0.0020(11) 0.0041(11) -0.0014(10) F3_5 0.0329(15) 0.0148(11) 0.0412(15) -0.0045(11) 0.0066(12) -0.0043(11) C3_5 0.026(2) 0.031(2) 0.035(3) 0.009(2) 0.0022(19) 0.0068(19) F4_5 0.0425(19) 0.0540(19) 0.0438(18) 0.0279(15) 0.0065(14) 0.0118(15) F5_5 0.0338(15) 0.0564(19) 0.0333(15) -0.0030(14) -0.0104(12) 0.0034(15) F6_5 0.0329(16) 0.0363(15) 0.058(2) 0.0137(14) 0.0050(14) 0.0174(13) C4_5 0.029(2) 0.018(2) 0.041(3) -0.0045(19) 0.0080(19) -0.0019(18) F7_5 0.0430(17) 0.0138(12) 0.071(2) -0.0006(13) 0.0178(15) -0.0045(12) F8_5 0.0356(16) 0.0319(14) 0.0567(19) -0.0217(14) 0.0186(14) -0.0059(13) F9_5 0.0284(14) 0.0389(15) 0.0378(15) -0.0156(13) 0.0007(12) -0.0076(13) O1_6 0.0249(16) 0.0199(13) 0.0251(15) 0.0033(12) -0.0018(12) 0.0029(12) C1_6 0.029(2) 0.0173(18) 0.020(2) 0.0029(15) -0.0018(16) 0.0022(16) C2_6 0.037(3) 0.022(2) 0.030(2) 0.0082(18) -0.0032(19) -0.0017(19) F1_6 0.0322(15) 0.0420(16) 0.0279(14) 0.0055(12) 0.0068(11) 0.0014(13) F2_6 0.0481(18) 0.0304(14) 0.0514(19) 0.0242(14) -0.0010(14) 0.0010(14) F3_6 0.0429(17) 0.0295(14) 0.0409(16) 0.0084(13) -0.0101(13) -0.0144(13) C3_6 0.038(3) 0.025(2) 0.031(2) 0.0007(19) 0.000(2) 0.010(2) F4_6 0.0425(17) 0.0423(16) 0.0312(15) 0.0027(13) 0.0108(13) 0.0143(14) F5_6 0.065(2) 0.0246(14) 0.0498(19) -0.0140(13) -0.0025(16) 0.0074(14) F6_6 0.0469(18) 0.0408(16) 0.0415(17) 0.0097(14) 0.0024(14) 0.0234(15) C4_6 0.026(2) 0.027(2) 0.028(2) -0.0006(18) -0.0018(17) 0.0006(18) F7_6 0.0267(14) 0.0386(15) 0.0377(16) 0.0022(12) -0.0023(12) -0.0055(12) F8_6 0.0405(16) 0.0474(17) 0.0253(14) 0.0062(13) -0.0058(12) -0.0016(15) F9_6 0.0386(16) 0.0304(14) 0.0412(16) -0.0147(12) -0.0034(13) 0.0051(13) O1_7 0.0283(16) 0.0219(14) 0.0244(16) -0.0061(12) 0.0006(12) -0.0023(13) C1_7 0.035(2) 0.022(2) 0.020(2) -0.0065(16) 0.0029(17) -0.0046(18) C2_7 0.051(3) 0.030(2) 0.039(3) -0.016(2) 0.015(2) -0.011(2) F1_7 0.073(2) 0.0409(17) 0.053(2) -0.0180(15) 0.0396(18) -0.0243(17) F2_7 0.068(2) 0.0387(17) 0.0433(18) -0.0267(15) 0.0167(16) -0.0088(16) F3_7 0.0375(17) 0.0426(18) 0.065(2) -0.0210(16) 0.0059(15) 0.0072(15) C3_7 0.037(3) 0.026(2) 0.034(2) -0.0030(19) 0.006(2) -0.004(2) F4_7 0.0374(16) 0.0344(14) 0.0394(16) -0.0034(13) 0.0133(13) -0.0079(13) F5_7 0.055(2) 0.0216(13) 0.0518(19) 0.0032(13) 0.0096(15) -0.0017(13) F6_7 0.052(2) 0.0449(17) 0.0457(18) -0.0167(15) -0.0028(15) -0.0167(16) C4_7 0.061(3) 0.031(2) 0.021(2) -0.0007(19) -0.002(2) -0.002(2) F7_7 0.0539(19) 0.0452(17) 0.0374(16) -0.0068(15) -0.0144(14) 0.0111(16) F8_7 0.104(3) 0.0497(19) 0.0204(15) -0.0028(14) -0.0075(16) -0.001(2) F9_7 0.092(3) 0.0246(14) 0.0391(17) 0.0058(13) -0.0034(18) -0.0079(17) O1_8 0.0228(14) 0.0170(13) 0.0296(16) -0.0002(12) -0.0017(12) -0.0034(13) C1_8 0.023(2) 0.0157(17) 0.032(2) 0.0003(17) 0.0024(18) -0.0026(16) C2_8 0.037(3) 0.032(3) 0.054(3) -0.007(2) 0.013(2) -0.007(2) F1_8 0.061(2) 0.073(2) 0.0342(17) -0.0127(17) 0.0138(15) -0.0272(19) F2_8 0.0316(17) 0.0471(18) 0.069(2) -0.0050(17) 0.0171(15) -0.0089(14) F3_8 0.048(2) 0.0309(15) 0.097(3) -0.0144(17) 0.0216(19) 0.0072(15) C3_8 0.039(3) 0.036(3) 0.043(3) 0.002(2) -0.004(2) -0.018(2) F4_8 0.067(2) 0.061(2) 0.0386(18) -0.0132(16) 0.0004(16) -0.0278(19) F5_8 0.0361(17) 0.061(2) 0.074(2) 0.0252(19) -0.0212(16) -0.0071(16) F6_8 0.055(2) 0.0439(18) 0.061(2) -0.0049(16) -0.0093(17) -0.0283(16) C4_8 0.025(2) 0.025(2) 0.068(4) 0.011(2) 0.000(2) -0.0066(19) F7_8 0.0413(18) 0.0223(14) 0.103(3) -0.0120(16) 0.0114(18) 0.0046(14) F8_8 0.0362(17) 0.0389(17) 0.094(3) 0.0376(18) 0.0002(17) -0.0101(15) F9_8 0.0303(16) 0.0498(18) 0.066(2) 0.0297(17) -0.0106(15) -0.0058(14) O1_9 0.0266(16) 0.0116(12) 0.027(3) -0.0004(13) -0.0016(16) 0.0001(11) C1_9 0.028(6) 0.014(4) 0.042(6) 0.005(5) 0.001(5) 0.001(4) C2_9 0.030(6) 0.021(7) 0.047(7) -0.004(7) 0.004(6) 0.004(5) F1_9 0.029(8) 0.026(8) 0.047(11) -0.002(9) 0.005(9) -0.001(8) F2_9 0.036(9) 0.024(7) 0.069(11) 0.003(9) 0.008(11) 0.008(7) F3_9 0.046(12) 0.035(11) 0.047(7) -0.008(7) 0.007(7) -0.005(10) C3_9 0.038(7) 0.017(6) 0.058(7) -0.003(6) -0.006(6) -0.003(6) F4_9 0.034(8) 0.020(11) 0.100(17) 0.012(13) 0.000(9) -0.006(7) F5_9 0.058(11) 0.024(10) 0.055(8) -0.007(8) -0.013(7) -0.001(9) F6_9 0.061(12) 0.018(6) 0.068(11) -0.004(7) 0.000(11) 0.001(8) C4_9 0.041(8) 0.018(7) 0.044(6) 0.011(6) 0.005(5) 0.006(6) F7_9 0.054(8) 0.033(9) 0.045(11) 0.012(11) 0.013(8) 0.014(9) F8_9 0.054(11) 0.021(7) 0.073(12) 0.020(7) 0.013(10) 0.003(7) F9_9 0.053(8) 0.040(10) 0.040(8) 0.007(9) 0.001(8) 0.001(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C2 1.865(5) . ? Fe1 C1 1.872(5) . ? Fe1 C3 1.876(5) . ? Fe1 C4 1.876(5) . ? Fe1 C5 1.910(4) . ? C1 O1 1.122(6) . ? C2 O2 1.130(6) . ? Al1 O1_4 1.718(5) . ? Al1 O1_1 1.734(3) . ? Al1 O1_2 1.735(3) . ? Al1 O1_3 1.736(3) . ? Al1 O1_9 1.74(4) . ? C3 O3 1.126(6) . ? Al2 O1_7 1.718(3) . ? Al2 O1_6 1.728(3) . ? Al2 O1_8 1.730(3) . ? Al2 O1_5 1.731(3) . ? C4 O4 1.127(6) . ? C5 O5 1.115(5) . ? Fe2 C9 1.866(5) . ? Fe2 C8 1.876(5) . ? Fe2 C6 1.877(5) . ? Fe2 C7 1.880(5) . ? Fe2 C10 1.911(4) . ? O8 C8 1.123(6) . ? C9 O9 1.123(6) . ? C6 O6 1.113(6) . ? C7 O7 1.123(6) . ? C10 O10 1.118(5) . ? O1_1 C1_1 1.350(5) . ? C1_1 C2_1 1.546(6) . ? C1_1 C4_1 1.547(6) . ? C1_1 C3_1 1.555(5) . ? C2_1 F3_1 1.330(5) . ? C2_1 F2_1 1.335(5) . ? C2_1 F1_1 1.347(6) . ? C3_1 F4_1 1.323(5) . ? C3_1 F5_1 1.346(5) . ? C3_1 F6_1 1.349(5) . ? C4_1 F9_1 1.333(5) . ? C4_1 F8_1 1.334(5) . ? C4_1 F7_1 1.335(5) . ? O1_2 C1_2 1.356(5) . ? C1_2 C3_2 1.547(6) . ? C1_2 C4_2 1.547(6) . ? C1_2 C2_2 1.552(6) . ? C2_2 F1_2 1.325(6) . ? C2_2 F3_2 1.337(6) . ? C2_2 F2_2 1.337(5) . ? C3_2 F4_2 1.328(5) . ? C3_2 F6_2 1.332(5) . ? C3_2 F5_2 1.336(6) . ? C4_2 F9_2 1.329(6) . ? C4_2 F7_2 1.334(6) . ? C4_2 F8_2 1.338(6) . ? O1_3 C1_3 1.351(5) . ? C1_3 C4_3 1.548(6) . ? C1_3 C2_3 1.557(6) . ? C1_3 C3_3 1.559(6) . ? C2_3 F3_3 1.331(6) . ? C2_3 F1_3 1.332(5) . ? C2_3 F2_3 1.336(5) . ? C3_3 F5_3 1.332(5) . ? C3_3 F6_3 1.333(5) . ? C3_3 F4_3 1.339(5) . ? C4_3 F9_3 1.337(5) . ? C4_3 F7_3 1.338(5) . ? C4_3 F8_3 1.339(5) . ? O1_4 C1_4 1.361(5) . ? C1_4 C3_4 1.543(7) . ? C1_4 C2_4 1.544(7) . ? C1_4 C4_4 1.545(7) . ? C2_4 F1_4 1.333(7) . ? C2_4 F3_4 1.339(8) . ? C2_4 F2_4 1.348(8) . ? C3_4 F5_4 1.340(6) . ? C3_4 F6_4 1.341(6) . ? C3_4 F4_4 1.347(8) . ? C4_4 F9_4 1.323(8) . ? C4_4 F7_4 1.340(7) . ? C4_4 F8_4 1.345(6) . ? O1_5 C1_5 1.350(5) . ? C1_5 C4_5 1.552(6) . ? C1_5 C2_5 1.553(5) . ? C1_5 C3_5 1.555(6) . ? C2_5 F1_5 1.330(5) . ? C2_5 F3_5 1.337(5) . ? C2_5 F2_5 1.341(5) . ? C3_5 F6_5 1.321(5) . ? C3_5 F5_5 1.335(6) . ? C3_5 F4_5 1.335(5) . ? C4_5 F9_5 1.333(5) . ? C4_5 F7_5 1.333(5) . ? C4_5 F8_5 1.340(5) . ? O1_6 C1_6 1.348(5) . ? C1_6 C4_6 1.544(6) . ? C1_6 C2_6 1.553(6) . ? C1_6 C3_6 1.555(6) . ? C2_6 F3_6 1.318(5) . ? C2_6 F2_6 1.335(5) . ? C2_6 F1_6 1.349(5) . ? C3_6 F6_6 1.331(5) . ? C3_6 F5_6 1.335(5) . ? C3_6 F4_6 1.336(5) . ? C4_6 F9_6 1.332(5) . ? C4_6 F7_6 1.333(5) . ? C4_6 F8_6 1.345(5) . ? O1_7 C1_7 1.361(5) . ? C1_7 C2_7 1.539(6) . ? C1_7 C4_7 1.551(6) . ? C1_7 C3_7 1.553(6) . ? C2_7 F3_7 1.338(6) . ? C2_7 F1_7 1.338(6) . ? C2_7 F2_7 1.340(5) . ? C3_7 F4_7 1.332(5) . ? C3_7 F5_7 1.335(6) . ? C3_7 F6_7 1.337(5) . ? C4_7 F7_7 1.325(6) . ? C4_7 F9_7 1.333(6) . ? C4_7 F8_7 1.350(5) . ? O1_8 C1_8 1.347(5) . ? C1_8 C2_8 1.540(6) . ? C1_8 C3_8 1.552(6) . ? C1_8 C4_8 1.559(6) . ? C2_8 F3_8 1.332(6) . ? C2_8 F1_8 1.334(6) . ? C2_8 F2_8 1.343(6) . ? C3_8 F4_8 1.318(6) . ? C3_8 F5_8 1.334(6) . ? C3_8 F6_8 1.344(5) . ? C4_8 F9_8 1.325(6) . ? C4_8 F8_8 1.338(5) . ? C4_8 F7_8 1.341(6) . ? O1_9 C1_9 1.366(19) . ? C1_9 C4_9 1.541(17) . ? C1_9 C2_9 1.544(17) . ? C1_9 C3_9 1.552(18) . ? C2_9 F2_9 1.333(18) . ? C2_9 F3_9 1.339(18) . ? C2_9 F1_9 1.341(19) . ? C3_9 F5_9 1.326(19) . ? C3_9 F4_9 1.331(18) . ? C3_9 F6_9 1.338(19) . ? C4_9 F9_9 1.331(19) . ? C4_9 F8_9 1.334(19) . ? C4_9 F7_9 1.349(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Fe1 C1 88.9(2) . . ? C2 Fe1 C3 88.8(2) . . ? C1 Fe1 C3 166.0(2) . . ? C2 Fe1 C4 169.14(19) . . ? C1 Fe1 C4 90.6(2) . . ? C3 Fe1 C4 89.0(2) . . ? C2 Fe1 C5 94.98(19) . . ? C1 Fe1 C5 95.62(19) . . ? C3 Fe1 C5 98.38(19) . . ? C4 Fe1 C5 95.86(19) . . ? O1 C1 Fe1 179.3(5) . . ? O2 C2 Fe1 179.3(4) . . ? O1_4 Al1 O1_1 109.0(3) . . ? O1_4 Al1 O1_2 113.7(3) . . ? O1_1 Al1 O1_2 106.32(14) . . ? O1_4 Al1 O1_3 107.3(2) . . ? O1_1 Al1 O1_3 114.68(15) . . ? O1_2 Al1 O1_3 105.92(15) . . ? O1_1 Al1 O1_9 107.2(19) . . ? O1_2 Al1 O1_9 110(2) . . ? O1_3 Al1 O1_9 112.8(19) . . ? O3 C3 Fe1 178.2(4) . . ? O1_7 Al2 O1_6 112.09(15) . . ? O1_7 Al2 O1_8 108.21(15) . . ? O1_6 Al2 O1_8 108.10(15) . . ? O1_7 Al2 O1_5 108.01(15) . . ? O1_6 Al2 O1_5 107.12(15) . . ? O1_8 Al2 O1_5 113.38(15) . . ? O4 C4 Fe1 178.3(4) . . ? O5 C5 Fe1 178.8(4) . . ? C9 Fe2 C8 87.78(19) . . ? C9 Fe2 C6 88.7(2) . . ? C8 Fe2 C6 162.09(19) . . ? C9 Fe2 C7 170.22(19) . . ? C8 Fe2 C7 90.40(19) . . ? C6 Fe2 C7 90.1(2) . . ? C9 Fe2 C10 95.49(19) . . ? C8 Fe2 C10 100.01(19) . . ? C6 Fe2 C10 97.81(19) . . ? C7 Fe2 C10 94.29(19) . . ? O8 C8 Fe2 176.2(4) . . ? O9 C9 Fe2 178.7(5) . . ? O6 C6 Fe2 179.2(5) . . ? O7 C7 Fe2 178.8(4) . . ? O10 C10 Fe2 178.4(4) . . ? C1_1 O1_1 Al1 144.6(3) . . ? O1_1 C1_1 C2_1 110.6(3) . . ? O1_1 C1_1 C4_1 108.8(3) . . ? C2_1 C1_1 C4_1 109.7(3) . . ? O1_1 C1_1 C3_1 111.1(3) . . ? C2_1 C1_1 C3_1 108.7(3) . . ? C4_1 C1_1 C3_1 107.9(3) . . ? F3_1 C2_1 F2_1 107.9(4) . . ? F3_1 C2_1 F1_1 107.6(4) . . ? F2_1 C2_1 F1_1 107.5(4) . . ? F3_1 C2_1 C1_1 110.1(4) . . ? F2_1 C2_1 C1_1 113.2(4) . . ? F1_1 C2_1 C1_1 110.3(4) . . ? F4_1 C3_1 F5_1 107.9(4) . . ? F4_1 C3_1 F6_1 107.7(4) . . ? F5_1 C3_1 F6_1 106.6(4) . . ? F4_1 C3_1 C1_1 110.8(4) . . ? F5_1 C3_1 C1_1 111.3(4) . . ? F6_1 C3_1 C1_1 112.3(3) . . ? F9_1 C4_1 F8_1 107.7(3) . . ? F9_1 C4_1 F7_1 107.2(4) . . ? F8_1 C4_1 F7_1 107.7(3) . . ? F9_1 C4_1 C1_1 110.7(3) . . ? F8_1 C4_1 C1_1 112.3(3) . . ? F7_1 C4_1 C1_1 111.1(3) . . ? C1_2 O1_2 Al1 145.8(3) . . ? O1_2 C1_2 C3_2 107.9(3) . . ? O1_2 C1_2 C4_2 110.0(3) . . ? C3_2 C1_2 C4_2 109.6(4) . . ? O1_2 C1_2 C2_2 111.5(3) . . ? C3_2 C1_2 C2_2 108.8(4) . . ? C4_2 C1_2 C2_2 108.9(4) . . ? F1_2 C2_2 F3_2 107.4(4) . . ? F1_2 C2_2 F2_2 108.2(4) . . ? F3_2 C2_2 F2_2 107.2(4) . . ? F1_2 C2_2 C1_2 111.8(4) . . ? F3_2 C2_2 C1_2 109.5(4) . . ? F2_2 C2_2 C1_2 112.6(4) . . ? F4_2 C3_2 F6_2 107.7(4) . . ? F4_2 C3_2 F5_2 107.2(4) . . ? F6_2 C3_2 F5_2 107.9(4) . . ? F4_2 C3_2 C1_2 110.8(4) . . ? F6_2 C3_2 C1_2 112.9(4) . . ? F5_2 C3_2 C1_2 110.2(4) . . ? F9_2 C4_2 F7_2 107.6(4) . . ? F9_2 C4_2 F8_2 107.9(4) . . ? F7_2 C4_2 F8_2 107.1(4) . . ? F9_2 C4_2 C1_2 110.9(4) . . ? F7_2 C4_2 C1_2 110.7(4) . . ? F8_2 C4_2 C1_2 112.4(4) . . ? C1_3 O1_3 Al1 148.7(3) . . ? O1_3 C1_3 C4_3 110.4(3) . . ? O1_3 C1_3 C2_3 108.0(3) . . ? C4_3 C1_3 C2_3 109.2(3) . . ? O1_3 C1_3 C3_3 111.3(3) . . ? C4_3 C1_3 C3_3 109.5(3) . . ? C2_3 C1_3 C3_3 108.4(3) . . ? F3_3 C2_3 F1_3 107.4(4) . . ? F3_3 C2_3 F2_3 107.9(4) . . ? F1_3 C2_3 F2_3 107.6(4) . . ? F3_3 C2_3 C1_3 110.7(4) . . ? F1_3 C2_3 C1_3 111.1(4) . . ? F2_3 C2_3 C1_3 112.0(4) . . ? F5_3 C3_3 F6_3 108.0(4) . . ? F5_3 C3_3 F4_3 107.2(4) . . ? F6_3 C3_3 F4_3 107.6(4) . . ? F5_3 C3_3 C1_3 110.6(3) . . ? F6_3 C3_3 C1_3 112.7(4) . . ? F4_3 C3_3 C1_3 110.5(4) . . ? F9_3 C4_3 F7_3 107.4(4) . . ? F9_3 C4_3 F8_3 107.7(4) . . ? F7_3 C4_3 F8_3 107.2(3) . . ? F9_3 C4_3 C1_3 110.8(4) . . ? F7_3 C4_3 C1_3 110.3(3) . . ? F8_3 C4_3 C1_3 113.2(4) . . ? C1_4 O1_4 Al1 148.8(5) . . ? O1_4 C1_4 C3_4 111.0(5) . . ? O1_4 C1_4 C2_4 109.3(5) . . ? C3_4 C1_4 C2_4 109.0(4) . . ? O1_4 C1_4 C4_4 108.1(5) . . ? C3_4 C1_4 C4_4 109.3(4) . . ? C2_4 C1_4 C4_4 110.0(4) . . ? F1_4 C2_4 F3_4 107.5(5) . . ? F1_4 C2_4 F2_4 108.3(6) . . ? F3_4 C2_4 F2_4 107.0(6) . . ? F1_4 C2_4 C1_4 111.1(5) . . ? F3_4 C2_4 C1_4 111.1(5) . . ? F2_4 C2_4 C1_4 111.6(6) . . ? F5_4 C3_4 F6_4 106.9(4) . . ? F5_4 C3_4 F4_4 106.5(5) . . ? F6_4 C3_4 F4_4 106.9(5) . . ? F5_4 C3_4 C1_4 112.0(4) . . ? F6_4 C3_4 C1_4 113.5(4) . . ? F4_4 C3_4 C1_4 110.6(5) . . ? F9_4 C4_4 F7_4 107.5(5) . . ? F9_4 C4_4 F8_4 107.8(5) . . ? F7_4 C4_4 F8_4 106.9(5) . . ? F9_4 C4_4 C1_4 111.7(5) . . ? F7_4 C4_4 C1_4 110.4(4) . . ? F8_4 C4_4 C1_4 112.3(5) . . ? C1_5 O1_5 Al2 145.4(3) . . ? O1_5 C1_5 C4_5 110.9(3) . . ? O1_5 C1_5 C2_5 111.0(3) . . ? C4_5 C1_5 C2_5 108.4(3) . . ? O1_5 C1_5 C3_5 108.6(3) . . ? C4_5 C1_5 C3_5 109.8(3) . . ? C2_5 C1_5 C3_5 108.0(3) . . ? F1_5 C2_5 F3_5 106.9(3) . . ? F1_5 C2_5 F2_5 106.6(3) . . ? F3_5 C2_5 F2_5 106.9(3) . . ? F1_5 C2_5 C1_5 112.5(3) . . ? F3_5 C2_5 C1_5 110.6(3) . . ? F2_5 C2_5 C1_5 113.0(3) . . ? F6_5 C3_5 F5_5 108.0(4) . . ? F6_5 C3_5 F4_5 108.5(4) . . ? F5_5 C3_5 F4_5 107.0(4) . . ? F6_5 C3_5 C1_5 112.7(4) . . ? F5_5 C3_5 C1_5 110.2(3) . . ? F4_5 C3_5 C1_5 110.3(4) . . ? F9_5 C4_5 F7_5 107.9(4) . . ? F9_5 C4_5 F8_5 107.9(4) . . ? F7_5 C4_5 F8_5 107.6(4) . . ? F9_5 C4_5 C1_5 110.0(3) . . ? F7_5 C4_5 C1_5 110.7(4) . . ? F8_5 C4_5 C1_5 112.5(4) . . ? C1_6 O1_6 Al2 148.0(3) . . ? O1_6 C1_6 C4_6 111.1(3) . . ? O1_6 C1_6 C2_6 107.9(3) . . ? C4_6 C1_6 C2_6 109.1(3) . . ? O1_6 C1_6 C3_6 111.0(3) . . ? C4_6 C1_6 C3_6 108.9(4) . . ? C2_6 C1_6 C3_6 108.9(3) . . ? F3_6 C2_6 F2_6 108.2(4) . . ? F3_6 C2_6 F1_6 106.7(4) . . ? F2_6 C2_6 F1_6 106.4(4) . . ? F3_6 C2_6 C1_6 111.3(4) . . ? F2_6 C2_6 C1_6 112.9(4) . . ? F1_6 C2_6 C1_6 111.0(3) . . ? F6_6 C3_6 F5_6 107.8(4) . . ? F6_6 C3_6 F4_6 107.7(4) . . ? F5_6 C3_6 F4_6 107.3(4) . . ? F6_6 C3_6 C1_6 112.7(4) . . ? F5_6 C3_6 C1_6 110.8(4) . . ? F4_6 C3_6 C1_6 110.4(3) . . ? F9_6 C4_6 F7_6 107.2(4) . . ? F9_6 C4_6 F8_6 107.1(4) . . ? F7_6 C4_6 F8_6 107.3(4) . . ? F9_6 C4_6 C1_6 110.8(3) . . ? F7_6 C4_6 C1_6 111.6(4) . . ? F8_6 C4_6 C1_6 112.6(4) . . ? C1_7 O1_7 Al2 147.7(3) . . ? O1_7 C1_7 C2_7 107.1(4) . . ? O1_7 C1_7 C4_7 110.6(3) . . ? C2_7 C1_7 C4_7 109.8(4) . . ? O1_7 C1_7 C3_7 111.0(3) . . ? C2_7 C1_7 C3_7 109.6(4) . . ? C4_7 C1_7 C3_7 108.6(4) . . ? F3_7 C2_7 F1_7 107.2(5) . . ? F3_7 C2_7 F2_7 107.8(4) . . ? F1_7 C2_7 F2_7 107.2(4) . . ? F3_7 C2_7 C1_7 111.0(4) . . ? F1_7 C2_7 C1_7 110.6(4) . . ? F2_7 C2_7 C1_7 112.8(4) . . ? F4_7 C3_7 F5_7 107.8(4) . . ? F4_7 C3_7 F6_7 107.6(4) . . ? F5_7 C3_7 F6_7 107.8(4) . . ? F4_7 C3_7 C1_7 110.5(4) . . ? F5_7 C3_7 C1_7 110.8(4) . . ? F6_7 C3_7 C1_7 112.2(4) . . ? F7_7 C4_7 F9_7 108.5(4) . . ? F7_7 C4_7 F8_7 107.5(4) . . ? F9_7 C4_7 F8_7 106.9(4) . . ? F7_7 C4_7 C1_7 111.7(4) . . ? F9_7 C4_7 C1_7 110.4(4) . . ? F8_7 C4_7 C1_7 111.7(4) . . ? C1_8 O1_8 Al2 149.8(3) . . ? O1_8 C1_8 C2_8 111.2(3) . . ? O1_8 C1_8 C3_8 108.0(4) . . ? C2_8 C1_8 C3_8 109.1(4) . . ? O1_8 C1_8 C4_8 110.7(3) . . ? C2_8 C1_8 C4_8 109.1(4) . . ? C3_8 C1_8 C4_8 108.7(4) . . ? F3_8 C2_8 F1_8 107.7(4) . . ? F3_8 C2_8 F2_8 107.1(4) . . ? F1_8 C2_8 F2_8 107.2(4) . . ? F3_8 C2_8 C1_8 110.9(4) . . ? F1_8 C2_8 C1_8 110.8(4) . . ? F2_8 C2_8 C1_8 112.9(4) . . ? F4_8 C3_8 F5_8 107.3(4) . . ? F4_8 C3_8 F6_8 107.8(4) . . ? F5_8 C3_8 F6_8 107.3(4) . . ? F4_8 C3_8 C1_8 111.5(4) . . ? F5_8 C3_8 C1_8 110.4(4) . . ? F6_8 C3_8 C1_8 112.3(4) . . ? F9_8 C4_8 F8_8 108.2(4) . . ? F9_8 C4_8 F7_8 108.2(4) . . ? F8_8 C4_8 F7_8 106.9(4) . . ? F9_8 C4_8 C1_8 110.3(4) . . ? F8_8 C4_8 C1_8 112.2(4) . . ? F7_8 C4_8 C1_8 110.9(4) . . ? C1_9 O1_9 Al1 149(4) . . ? O1_9 C1_9 C4_9 108(3) . . ? O1_9 C1_9 C2_9 109(3) . . ? C4_9 C1_9 C2_9 112.9(19) . . ? O1_9 C1_9 C3_9 108(3) . . ? C4_9 C1_9 C3_9 110.0(19) . . ? C2_9 C1_9 C3_9 108.9(17) . . ? F2_9 C2_9 F3_9 106(2) . . ? F2_9 C2_9 F1_9 107(3) . . ? F3_9 C2_9 F1_9 106(3) . . ? F2_9 C2_9 C1_9 114(2) . . ? F3_9 C2_9 C1_9 113(2) . . ? F1_9 C2_9 C1_9 111(3) . . ? F5_9 C3_9 F4_9 107(3) . . ? F5_9 C3_9 F6_9 109(3) . . ? F4_9 C3_9 F6_9 106(2) . . ? F5_9 C3_9 C1_9 111(2) . . ? F4_9 C3_9 C1_9 112(2) . . ? F6_9 C3_9 C1_9 112(2) . . ? F9_9 C4_9 F8_9 109(3) . . ? F9_9 C4_9 F7_9 105(2) . . ? F8_9 C4_9 F7_9 106(3) . . ? F9_9 C4_9 C1_9 112(2) . . ? F8_9 C4_9 C1_9 112(3) . . ? F7_9 C4_9 C1_9 112(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1_4 Al1 O1_1 C1_1 33.1(5) . . . . ? O1_2 Al1 O1_1 C1_1 156.1(4) . . . . ? O1_3 Al1 O1_1 C1_1 -87.2(5) . . . . ? O1_9 Al1 O1_1 C1_1 39(2) . . . . ? Al1 O1_1 C1_1 C2_1 64.7(6) . . . . ? Al1 O1_1 C1_1 C4_1 -174.7(3) . . . . ? Al1 O1_1 C1_1 C3_1 -56.0(6) . . . . ? O1_1 C1_1 C2_1 F3_1 -43.8(5) . . . . ? C4_1 C1_1 C2_1 F3_1 -163.9(4) . . . . ? C3_1 C1_1 C2_1 F3_1 78.4(4) . . . . ? O1_1 C1_1 C2_1 F2_1 -164.7(4) . . . . ? C4_1 C1_1 C2_1 F2_1 75.2(5) . . . . ? C3_1 C1_1 C2_1 F2_1 -42.5(5) . . . . ? O1_1 C1_1 C2_1 F1_1 74.8(4) . . . . ? C4_1 C1_1 C2_1 F1_1 -45.2(5) . . . . ? C3_1 C1_1 C2_1 F1_1 -163.0(3) . . . . ? O1_1 C1_1 C3_1 F4_1 -39.1(5) . . . . ? C2_1 C1_1 C3_1 F4_1 -160.9(4) . . . . ? C4_1 C1_1 C3_1 F4_1 80.2(4) . . . . ? O1_1 C1_1 C3_1 F5_1 81.1(4) . . . . ? C2_1 C1_1 C3_1 F5_1 -40.8(5) . . . . ? C4_1 C1_1 C3_1 F5_1 -159.7(3) . . . . ? O1_1 C1_1 C3_1 F6_1 -159.5(4) . . . . ? C2_1 C1_1 C3_1 F6_1 78.6(4) . . . . ? C4_1 C1_1 C3_1 F6_1 -40.2(5) . . . . ? O1_1 C1_1 C4_1 F9_1 -43.5(5) . . . . ? C2_1 C1_1 C4_1 F9_1 77.6(4) . . . . ? C3_1 C1_1 C4_1 F9_1 -164.2(4) . . . . ? O1_1 C1_1 C4_1 F8_1 -163.8(3) . . . . ? C2_1 C1_1 C4_1 F8_1 -42.7(5) . . . . ? C3_1 C1_1 C4_1 F8_1 75.5(4) . . . . ? O1_1 C1_1 C4_1 F7_1 75.5(4) . . . . ? C2_1 C1_1 C4_1 F7_1 -163.4(4) . . . . ? C3_1 C1_1 C4_1 F7_1 -45.2(4) . . . . ? O1_4 Al1 O1_2 C1_2 82.4(5) . . . . ? O1_1 Al1 O1_2 C1_2 -37.5(5) . . . . ? O1_3 Al1 O1_2 C1_2 -159.9(4) . . . . ? O1_9 Al1 O1_2 C1_2 78(2) . . . . ? Al1 O1_2 C1_2 C3_2 171.0(4) . . . . ? Al1 O1_2 C1_2 C4_2 -69.4(6) . . . . ? Al1 O1_2 C1_2 C2_2 51.5(6) . . . . ? O1_2 C1_2 C2_2 F1_2 -80.2(5) . . . . ? C3_2 C1_2 C2_2 F1_2 160.8(4) . . . . ? C4_2 C1_2 C2_2 F1_2 41.4(5) . . . . ? O1_2 C1_2 C2_2 F3_2 38.7(5) . . . . ? C3_2 C1_2 C2_2 F3_2 -80.3(4) . . . . ? C4_2 C1_2 C2_2 F3_2 160.3(4) . . . . ? O1_2 C1_2 C2_2 F2_2 157.8(4) . . . . ? C3_2 C1_2 C2_2 F2_2 38.9(5) . . . . ? C4_2 C1_2 C2_2 F2_2 -80.6(5) . . . . ? O1_2 C1_2 C3_2 F4_2 44.2(5) . . . . ? C4_2 C1_2 C3_2 F4_2 -75.6(5) . . . . ? C2_2 C1_2 C3_2 F4_2 165.4(4) . . . . ? O1_2 C1_2 C3_2 F6_2 165.1(4) . . . . ? C4_2 C1_2 C3_2 F6_2 45.3(5) . . . . ? C2_2 C1_2 C3_2 F6_2 -73.7(5) . . . . ? O1_2 C1_2 C3_2 F5_2 -74.2(4) . . . . ? C4_2 C1_2 C3_2 F5_2 166.0(4) . . . . ? C2_2 C1_2 C3_2 F5_2 47.0(5) . . . . ? O1_2 C1_2 C4_2 F9_2 47.5(5) . . . . ? C3_2 C1_2 C4_2 F9_2 166.1(4) . . . . ? C2_2 C1_2 C4_2 F9_2 -75.0(5) . . . . ? O1_2 C1_2 C4_2 F7_2 -71.9(5) . . . . ? C3_2 C1_2 C4_2 F7_2 46.7(5) . . . . ? C2_2 C1_2 C4_2 F7_2 165.6(4) . . . . ? O1_2 C1_2 C4_2 F8_2 168.4(4) . . . . ? C3_2 C1_2 C4_2 F8_2 -73.1(5) . . . . ? C2_2 C1_2 C4_2 F8_2 45.8(5) . . . . ? O1_4 Al1 O1_3 C1_3 166.6(6) . . . . ? O1_1 Al1 O1_3 C1_3 -72.2(6) . . . . ? O1_2 Al1 O1_3 C1_3 44.8(6) . . . . ? O1_9 Al1 O1_3 C1_3 165(2) . . . . ? Al1 O1_3 C1_3 C4_3 67.4(6) . . . . ? Al1 O1_3 C1_3 C2_3 -173.3(4) . . . . ? Al1 O1_3 C1_3 C3_3 -54.4(6) . . . . ? O1_3 C1_3 C2_3 F3_3 75.4(4) . . . . ? C4_3 C1_3 C2_3 F3_3 -164.5(4) . . . . ? C3_3 C1_3 C2_3 F3_3 -45.2(5) . . . . ? O1_3 C1_3 C2_3 F1_3 -43.8(5) . . . . ? C4_3 C1_3 C2_3 F1_3 76.3(4) . . . . ? C3_3 C1_3 C2_3 F1_3 -164.4(4) . . . . ? O1_3 C1_3 C2_3 F2_3 -164.1(4) . . . . ? C4_3 C1_3 C2_3 F2_3 -44.0(5) . . . . ? C3_3 C1_3 C2_3 F2_3 75.3(5) . . . . ? O1_3 C1_3 C3_3 F5_3 -42.0(5) . . . . ? C4_3 C1_3 C3_3 F5_3 -164.3(4) . . . . ? C2_3 C1_3 C3_3 F5_3 76.7(4) . . . . ? O1_3 C1_3 C3_3 F6_3 -163.0(4) . . . . ? C4_3 C1_3 C3_3 F6_3 74.7(5) . . . . ? C2_3 C1_3 C3_3 F6_3 -44.4(5) . . . . ? O1_3 C1_3 C3_3 F4_3 76.6(4) . . . . ? C4_3 C1_3 C3_3 F4_3 -45.7(4) . . . . ? C2_3 C1_3 C3_3 F4_3 -164.8(3) . . . . ? O1_3 C1_3 C4_3 F9_3 71.4(4) . . . . ? C2_3 C1_3 C4_3 F9_3 -47.2(5) . . . . ? C3_3 C1_3 C4_3 F9_3 -165.8(3) . . . . ? O1_3 C1_3 C4_3 F7_3 -47.4(5) . . . . ? C2_3 C1_3 C4_3 F7_3 -166.0(3) . . . . ? C3_3 C1_3 C4_3 F7_3 75.4(4) . . . . ? O1_3 C1_3 C4_3 F8_3 -167.5(3) . . . . ? C2_3 C1_3 C4_3 F8_3 73.8(5) . . . . ? C3_3 C1_3 C4_3 F8_3 -44.7(5) . . . . ? O1_1 Al1 O1_4 C1_4 -161.6(9) . . . . ? O1_2 Al1 O1_4 C1_4 80.0(10) . . . . ? O1_3 Al1 O1_4 C1_4 -36.9(11) . . . . ? Al1 O1_4 C1_4 C3_4 -8.6(12) . . . . ? Al1 O1_4 C1_4 C2_4 111.7(10) . . . . ? Al1 O1_4 C1_4 C4_4 -128.6(9) . . . . ? O1_4 C1_4 C2_4 F1_4 74.8(6) . . . . ? C3_4 C1_4 C2_4 F1_4 -163.6(4) . . . . ? C4_4 C1_4 C2_4 F1_4 -43.8(6) . . . . ? O1_4 C1_4 C2_4 F3_4 -44.9(7) . . . . ? C3_4 C1_4 C2_4 F3_4 76.6(6) . . . . ? C4_4 C1_4 C2_4 F3_4 -163.5(5) . . . . ? O1_4 C1_4 C2_4 F2_4 -164.3(6) . . . . ? C3_4 C1_4 C2_4 F2_4 -42.7(7) . . . . ? C4_4 C1_4 C2_4 F2_4 77.1(7) . . . . ? O1_4 C1_4 C3_4 F5_4 79.1(6) . . . . ? C2_4 C1_4 C3_4 F5_4 -41.5(5) . . . . ? C4_4 C1_4 C3_4 F5_4 -161.8(4) . . . . ? O1_4 C1_4 C3_4 F6_4 -159.7(5) . . . . ? C2_4 C1_4 C3_4 F6_4 79.7(6) . . . . ? C4_4 C1_4 C3_4 F6_4 -40.6(6) . . . . ? O1_4 C1_4 C3_4 F4_4 -39.5(7) . . . . ? C2_4 C1_4 C3_4 F4_4 -160.0(5) . . . . ? C4_4 C1_4 C3_4 F4_4 79.6(6) . . . . ? O1_4 C1_4 C4_4 F9_4 -43.6(7) . . . . ? C3_4 C1_4 C4_4 F9_4 -164.6(5) . . . . ? C2_4 C1_4 C4_4 F9_4 75.7(6) . . . . ? O1_4 C1_4 C4_4 F7_4 76.0(6) . . . . ? C3_4 C1_4 C4_4 F7_4 -45.0(6) . . . . ? C2_4 C1_4 C4_4 F7_4 -164.7(5) . . . . ? O1_4 C1_4 C4_4 F8_4 -164.8(5) . . . . ? C3_4 C1_4 C4_4 F8_4 74.2(6) . . . . ? C2_4 C1_4 C4_4 F8_4 -45.5(6) . . . . ? O1_7 Al2 O1_5 C1_5 158.3(4) . . . . ? O1_6 Al2 O1_5 C1_5 37.3(5) . . . . ? O1_8 Al2 O1_5 C1_5 -81.8(5) . . . . ? Al2 O1_5 C1_5 C4_5 62.4(5) . . . . ? Al2 O1_5 C1_5 C2_5 -58.3(6) . . . . ? Al2 O1_5 C1_5 C3_5 -176.9(3) . . . . ? O1_5 C1_5 C2_5 F1_5 79.9(4) . . . . ? C4_5 C1_5 C2_5 F1_5 -42.1(5) . . . . ? C3_5 C1_5 C2_5 F1_5 -161.1(3) . . . . ? O1_5 C1_5 C2_5 F3_5 -39.4(5) . . . . ? C4_5 C1_5 C2_5 F3_5 -161.5(3) . . . . ? C3_5 C1_5 C2_5 F3_5 79.5(4) . . . . ? O1_5 C1_5 C2_5 F2_5 -159.2(3) . . . . ? C4_5 C1_5 C2_5 F2_5 78.7(4) . . . . ? C3_5 C1_5 C2_5 F2_5 -40.3(4) . . . . ? O1_5 C1_5 C3_5 F6_5 -164.5(3) . . . . ? C4_5 C1_5 C3_5 F6_5 -43.1(5) . . . . ? C2_5 C1_5 C3_5 F6_5 75.0(4) . . . . ? O1_5 C1_5 C3_5 F5_5 74.9(4) . . . . ? C4_5 C1_5 C3_5 F5_5 -163.7(4) . . . . ? C2_5 C1_5 C3_5 F5_5 -45.6(4) . . . . ? O1_5 C1_5 C3_5 F4_5 -43.1(5) . . . . ? C4_5 C1_5 C3_5 F4_5 78.3(5) . . . . ? C2_5 C1_5 C3_5 F4_5 -163.6(4) . . . . ? O1_5 C1_5 C4_5 F9_5 -43.6(5) . . . . ? C2_5 C1_5 C4_5 F9_5 78.6(4) . . . . ? C3_5 C1_5 C4_5 F9_5 -163.6(3) . . . . ? O1_5 C1_5 C4_5 F7_5 75.6(4) . . . . ? C2_5 C1_5 C4_5 F7_5 -162.2(3) . . . . ? C3_5 C1_5 C4_5 F7_5 -44.4(5) . . . . ? O1_5 C1_5 C4_5 F8_5 -163.9(4) . . . . ? C2_5 C1_5 C4_5 F8_5 -41.8(5) . . . . ? C3_5 C1_5 C4_5 F8_5 76.1(5) . . . . ? O1_7 Al2 O1_6 C1_6 74.5(5) . . . . ? O1_8 Al2 O1_6 C1_6 -44.7(5) . . . . ? O1_5 Al2 O1_6 C1_6 -167.2(5) . . . . ? Al2 O1_6 C1_6 C4_6 68.4(6) . . . . ? Al2 O1_6 C1_6 C2_6 -172.1(4) . . . . ? Al2 O1_6 C1_6 C3_6 -52.9(6) . . . . ? O1_6 C1_6 C2_6 F3_6 40.1(5) . . . . ? C4_6 C1_6 C2_6 F3_6 160.8(4) . . . . ? C3_6 C1_6 C2_6 F3_6 -80.4(4) . . . . ? O1_6 C1_6 C2_6 F2_6 162.0(4) . . . . ? C4_6 C1_6 C2_6 F2_6 -77.2(4) . . . . ? C3_6 C1_6 C2_6 F2_6 41.5(5) . . . . ? O1_6 C1_6 C2_6 F1_6 -78.6(4) . . . . ? C4_6 C1_6 C2_6 F1_6 42.1(4) . . . . ? C3_6 C1_6 C2_6 F1_6 160.9(3) . . . . ? O1_6 C1_6 C3_6 F6_6 166.0(4) . . . . ? C4_6 C1_6 C3_6 F6_6 43.4(5) . . . . ? C2_6 C1_6 C3_6 F6_6 -75.4(5) . . . . ? O1_6 C1_6 C3_6 F5_6 -73.2(5) . . . . ? C4_6 C1_6 C3_6 F5_6 164.3(4) . . . . ? C2_6 C1_6 C3_6 F5_6 45.4(5) . . . . ? O1_6 C1_6 C3_6 F4_6 45.6(5) . . . . ? C4_6 C1_6 C3_6 F4_6 -77.0(4) . . . . ? C2_6 C1_6 C3_6 F4_6 164.2(4) . . . . ? O1_6 C1_6 C4_6 F9_6 41.9(5) . . . . ? C2_6 C1_6 C4_6 F9_6 -76.9(4) . . . . ? C3_6 C1_6 C4_6 F9_6 164.4(3) . . . . ? O1_6 C1_6 C4_6 F7_6 -77.5(4) . . . . ? C2_6 C1_6 C4_6 F7_6 163.8(3) . . . . ? C3_6 C1_6 C4_6 F7_6 45.0(5) . . . . ? O1_6 C1_6 C4_6 F8_6 161.7(3) . . . . ? C2_6 C1_6 C4_6 F8_6 43.0(5) . . . . ? C3_6 C1_6 C4_6 F8_6 -75.8(4) . . . . ? O1_6 Al2 O1_7 C1_7 88.2(5) . . . . ? O1_8 Al2 O1_7 C1_7 -152.7(5) . . . . ? O1_5 Al2 O1_7 C1_7 -29.6(5) . . . . ? Al2 O1_7 C1_7 C2_7 -178.3(4) . . . . ? Al2 O1_7 C1_7 C4_7 62.0(6) . . . . ? Al2 O1_7 C1_7 C3_7 -58.7(6) . . . . ? O1_7 C1_7 C2_7 F3_7 46.6(5) . . . . ? C4_7 C1_7 C2_7 F3_7 166.8(4) . . . . ? C3_7 C1_7 C2_7 F3_7 -73.9(5) . . . . ? O1_7 C1_7 C2_7 F1_7 -72.2(5) . . . . ? C4_7 C1_7 C2_7 F1_7 48.0(5) . . . . ? C3_7 C1_7 C2_7 F1_7 167.2(4) . . . . ? O1_7 C1_7 C2_7 F2_7 167.7(4) . . . . ? C4_7 C1_7 C2_7 F2_7 -72.0(5) . . . . ? C3_7 C1_7 C2_7 F2_7 47.2(5) . . . . ? O1_7 C1_7 C3_7 F4_7 44.0(5) . . . . ? C2_7 C1_7 C3_7 F4_7 162.1(4) . . . . ? C4_7 C1_7 C3_7 F4_7 -77.9(4) . . . . ? O1_7 C1_7 C3_7 F5_7 -75.4(5) . . . . ? C2_7 C1_7 C3_7 F5_7 42.7(5) . . . . ? C4_7 C1_7 C3_7 F5_7 162.7(4) . . . . ? O1_7 C1_7 C3_7 F6_7 164.1(4) . . . . ? C2_7 C1_7 C3_7 F6_7 -77.8(5) . . . . ? C4_7 C1_7 C3_7 F6_7 42.2(5) . . . . ? O1_7 C1_7 C4_7 F7_7 -80.5(5) . . . . ? C2_7 C1_7 C4_7 F7_7 161.4(4) . . . . ? C3_7 C1_7 C4_7 F7_7 41.6(5) . . . . ? O1_7 C1_7 C4_7 F9_7 40.3(5) . . . . ? C2_7 C1_7 C4_7 F9_7 -77.8(5) . . . . ? C3_7 C1_7 C4_7 F9_7 162.4(4) . . . . ? O1_7 C1_7 C4_7 F8_7 159.1(4) . . . . ? C2_7 C1_7 C4_7 F8_7 41.0(5) . . . . ? C3_7 C1_7 C4_7 F8_7 -78.8(5) . . . . ? O1_7 Al2 O1_8 C1_8 45.6(6) . . . . ? O1_6 Al2 O1_8 C1_8 167.2(5) . . . . ? O1_5 Al2 O1_8 C1_8 -74.2(6) . . . . ? Al2 O1_8 C1_8 C2_8 -57.6(7) . . . . ? Al2 O1_8 C1_8 C3_8 -177.3(4) . . . . ? Al2 O1_8 C1_8 C4_8 63.9(7) . . . . ? O1_8 C1_8 C2_8 F3_8 -42.7(6) . . . . ? C3_8 C1_8 C2_8 F3_8 76.3(5) . . . . ? C4_8 C1_8 C2_8 F3_8 -165.1(4) . . . . ? O1_8 C1_8 C2_8 F1_8 76.9(5) . . . . ? C3_8 C1_8 C2_8 F1_8 -164.1(4) . . . . ? C4_8 C1_8 C2_8 F1_8 -45.5(5) . . . . ? O1_8 C1_8 C2_8 F2_8 -162.9(4) . . . . ? C3_8 C1_8 C2_8 F2_8 -43.9(5) . . . . ? C4_8 C1_8 C2_8 F2_8 74.7(5) . . . . ? O1_8 C1_8 C3_8 F4_8 -43.0(5) . . . . ? C2_8 C1_8 C3_8 F4_8 -164.0(4) . . . . ? C4_8 C1_8 C3_8 F4_8 77.1(5) . . . . ? O1_8 C1_8 C3_8 F5_8 76.2(5) . . . . ? C2_8 C1_8 C3_8 F5_8 -44.8(5) . . . . ? C4_8 C1_8 C3_8 F5_8 -163.7(4) . . . . ? O1_8 C1_8 C3_8 F6_8 -164.1(4) . . . . ? C2_8 C1_8 C3_8 F6_8 74.9(5) . . . . ? C4_8 C1_8 C3_8 F6_8 -44.0(5) . . . . ? O1_8 C1_8 C4_8 F9_8 -44.0(5) . . . . ? C2_8 C1_8 C4_8 F9_8 78.7(5) . . . . ? C3_8 C1_8 C4_8 F9_8 -162.5(4) . . . . ? O1_8 C1_8 C4_8 F8_8 -164.7(4) . . . . ? C2_8 C1_8 C4_8 F8_8 -42.0(6) . . . . ? C3_8 C1_8 C4_8 F8_8 76.9(5) . . . . ? O1_8 C1_8 C4_8 F7_8 75.8(5) . . . . ? C2_8 C1_8 C4_8 F7_8 -161.5(4) . . . . ? C3_8 C1_8 C4_8 F7_8 -42.6(5) . . . . ? O1_1 Al1 O1_9 C1_9 -159(7) . . . . ? O1_2 Al1 O1_9 C1_9 86(8) . . . . ? O1_3 Al1 O1_9 C1_9 -32(9) . . . . ? Al1 O1_9 C1_9 C4_9 68(8) . . . . ? Al1 O1_9 C1_9 C2_9 -54(8) . . . . ? Al1 O1_9 C1_9 C3_9 -173(7) . . . . ? O1_9 C1_9 C2_9 F2_9 162(3) . . . . ? C4_9 C1_9 C2_9 F2_9 42(3) . . . . ? C3_9 C1_9 C2_9 F2_9 -80(3) . . . . ? O1_9 C1_9 C2_9 F3_9 -77(4) . . . . ? C4_9 C1_9 C2_9 F3_9 163(3) . . . . ? C3_9 C1_9 C2_9 F3_9 40(3) . . . . ? O1_9 C1_9 C2_9 F1_9 41(4) . . . . ? C4_9 C1_9 C2_9 F1_9 -78(4) . . . . ? C3_9 C1_9 C2_9 F1_9 159(3) . . . . ? O1_9 C1_9 C3_9 F5_9 42(4) . . . . ? C4_9 C1_9 C3_9 F5_9 160(3) . . . . ? C2_9 C1_9 C3_9 F5_9 -76(3) . . . . ? O1_9 C1_9 C3_9 F4_9 -78(3) . . . . ? C4_9 C1_9 C3_9 F4_9 40(3) . . . . ? C2_9 C1_9 C3_9 F4_9 164(3) . . . . ? O1_9 C1_9 C3_9 F6_9 163(4) . . . . ? C4_9 C1_9 C3_9 F6_9 -79(3) . . . . ? C2_9 C1_9 C3_9 F6_9 45(3) . . . . ? O1_9 C1_9 C4_9 F9_9 -82(4) . . . . ? C2_9 C1_9 C4_9 F9_9 39(3) . . . . ? C3_9 C1_9 C4_9 F9_9 161(3) . . . . ? O1_9 C1_9 C4_9 F8_9 156(4) . . . . ? C2_9 C1_9 C4_9 F8_9 -84(4) . . . . ? C3_9 C1_9 C4_9 F8_9 38(4) . . . . ? O1_9 C1_9 C4_9 F7_9 36(4) . . . . ? C2_9 C1_9 C4_9 F7_9 157(4) . . . . ? C3_9 C1_9 C4_9 F7_9 -81(3) . . . . ? _shelx_res_file ; TITL P212121_a.res in P2(1)2(1)2(1) P212121_a.res created by SHELXL-2018/3 at 09:53:54 on 26-Jan-2022 REM Old TITL P212121 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.117, Rweak 0.031, Alpha 0.016, Orientation as input REM Flack x = 0.065 ( 0.007 ) from Parsons' quotients REM Formula found by SHELXT: C42 O10 F80 Al2 Fe2 CELL 0.71073 14.1960 16.8308 29.4979 90.000 90.000 90.000 ZERR 8.000 0.0008 0.0010 0.0019 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C O F AL FE UNIT 168 72 288 8 8 RIGU 0.002 0.002 O1_4 C1_4 C2_4 F1_4 F2_4 F3_4 C3_4 F4_4 F5_4 F6_4 = C4_4 F7_4 F8_4 F9_4 O1_9 C1_9 C2_9 F1_9 F2_9 F3_9 C3_9 F4_9 F5_9 F6_9 = C4_9 F7_9 F8_9 F9_9 SIMU 0.02 0.04 2 O1_4 C1_4 C2_4 F1_4 F2_4 F3_4 C3_4 F4_4 F5_4 F6_4 = C4_4 F7_4 F8_4 F9_4 O1_9 C1_9 C2_9 F1_9 F2_9 F3_9 C3_9 F4_9 F5_9 F6_9 = C4_9 F7_9 F8_9 F9_9 EADP O1_4 O1_9 REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite REM https://doi.org/10.1107/S1600576718004508 SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4 SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4 SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4 SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4 SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7 SADI_CCF3 0.02 O1 C1 SADI_CCF3 0.04 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1 SIMU_CCF3 O1 > F9 RIGU_CCF3 O1 > F9 SAME_CCF3 O1 > F9 SIMU 0.02 0.01 1 TEMP -173.150 ACTA L.S. 10 BOND $H CONF MORE -1 LIST 4 TWIN FMAP 2 PLAN 20 WGHT 0.041300 2.900100 BASF 0.02943 FVAR 0.18963 0.89713 FE1 5 0.639230 0.752321 0.128156 11.00000 0.02306 0.02058 = 0.02450 0.00083 -0.00047 -0.00267 C1 1 0.711699 0.692736 0.168854 11.00000 0.02834 0.03082 = 0.02967 -0.00353 0.00434 -0.00342 C2 1 0.696612 0.698070 0.080448 11.00000 0.02495 0.02574 = 0.03149 0.00758 -0.00565 -0.00590 AL1 4 -0.054822 0.324752 0.385757 11.00000 0.02016 0.01228 = 0.02041 0.00022 0.00060 -0.00022 O1 2 0.755086 0.656369 0.192953 11.00000 0.03566 0.04758 = 0.03679 0.01035 -0.00576 0.00322 C3 1 0.593657 0.826741 0.086199 11.00000 0.02462 0.02577 = 0.03711 -0.00447 0.00379 -0.00527 AL2 4 0.544756 0.267692 0.132048 11.00000 0.02121 0.01280 = 0.01938 -0.00051 0.00053 -0.00085 O2 2 0.730523 0.664812 0.051465 11.00000 0.03816 0.03329 = 0.02902 -0.00269 0.00390 0.00103 C4 1 0.600929 0.820072 0.175172 11.00000 0.02197 0.02726 = 0.03968 0.00482 -0.00288 -0.00914 C5 1 0.531313 0.684721 0.130562 11.00000 0.02675 0.01962 = 0.02440 0.00090 0.00006 0.00021 O3 2 0.568590 0.872180 0.060902 11.00000 0.04293 0.02931 = 0.04259 0.01214 -0.00113 0.00333 FE2 5 1.033143 0.169525 0.133201 11.00000 0.02425 0.01516 = 0.02961 -0.00160 -0.00045 -0.00060 O8 2 1.170476 0.140279 0.208600 11.00000 0.03414 0.02510 = 0.03277 0.00123 -0.00306 -0.00181 C8 1 1.120755 0.153446 0.179943 11.00000 0.02643 0.01658 = 0.03210 -0.00198 0.00840 -0.00462 O5 2 0.469195 0.644292 0.132270 11.00000 0.03287 0.02379 = 0.03510 0.00269 0.00085 -0.00406 O4 2 0.577607 0.862227 0.202664 11.00000 0.04427 0.03233 = 0.03490 -0.01020 0.00642 -0.00399 C9 1 0.938706 0.166149 0.177157 11.00000 0.02440 0.01681 = 0.04772 -0.00208 -0.00418 -0.00132 O9 2 0.882730 0.162889 0.203981 11.00000 0.03470 0.03663 = 0.04883 -0.00313 0.01232 -0.00251 C6 1 0.940844 0.151374 0.088835 11.00000 0.02876 0.02133 = 0.04183 -0.00577 0.00098 0.00351 O6 2 0.885441 0.140422 0.062887 11.00000 0.03294 0.03149 = 0.04713 -0.00949 -0.00909 0.00484 C7 1 1.128063 0.153929 0.089636 11.00000 0.03508 0.01611 = 0.03164 0.00003 -0.00895 0.00063 O7 2 1.184894 0.145959 0.063526 11.00000 0.03800 0.03128 = 0.03447 0.00065 0.00589 0.00546 C10 1 1.036837 0.282796 0.128958 11.00000 0.02799 0.02369 = 0.02321 -0.00143 -0.00085 -0.00074 O10 2 1.038278 0.348931 0.125492 11.00000 0.03780 0.01763 = 0.03460 0.00024 -0.00511 0.00063 RESI CCF3 1 O1 2 -0.156494 0.379920 0.377427 11.00000 0.02177 0.01548 = 0.02346 0.00047 0.00032 -0.00031 C1 1 -0.250702 0.381320 0.383601 11.00000 0.01913 0.01735 = 0.02237 0.00014 -0.00085 -0.00024 C2 1 -0.274812 0.382794 0.434716 11.00000 0.02861 0.03707 = 0.02764 0.00224 -0.00063 0.00036 F1 3 -0.257997 0.455374 0.452137 11.00000 0.04044 0.05343 = 0.03495 -0.02042 0.00206 0.00344 F2 3 -0.364670 0.364970 0.443350 11.00000 0.02773 0.06426 = 0.03765 0.00958 0.01071 -0.00099 F3 3 -0.220998 0.331183 0.456984 11.00000 0.03459 0.05856 = 0.02829 0.01518 0.00107 0.00395 C3 1 -0.298286 0.307377 0.361786 11.00000 0.02364 0.02032 = 0.04209 -0.00133 -0.00224 -0.00114 F4 3 -0.258117 0.289584 0.322614 11.00000 0.03285 0.03828 = 0.04501 -0.02054 -0.00447 0.00247 F5 3 -0.291561 0.243367 0.388926 11.00000 0.03234 0.01911 = 0.07459 0.00963 -0.00703 -0.00402 F6 3 -0.390944 0.318892 0.353961 11.00000 0.02102 0.03385 = 0.05380 -0.00705 -0.00847 -0.00056 C4 1 -0.291253 0.456262 0.360345 11.00000 0.02310 0.02503 = 0.03103 0.00085 0.00011 0.00155 F7 3 -0.294249 0.447308 0.315405 11.00000 0.03736 0.04647 = 0.02834 0.01039 0.00050 0.01450 F8 3 -0.378295 0.473017 0.374452 11.00000 0.02243 0.02930 = 0.04743 0.00197 0.00400 0.00989 F9 3 -0.237417 0.519446 0.368862 11.00000 0.03240 0.01575 = 0.06078 0.00210 0.00234 -0.00106 RESI 0 RESI CCF3 2 O1 2 0.025403 0.357138 0.345406 11.00000 0.02421 0.01877 = 0.02057 0.00228 0.00064 0.00058 C1 1 0.037569 0.382362 0.302145 11.00000 0.02389 0.02003 = 0.02090 0.00048 0.00481 0.00132 C2 1 -0.030883 0.451144 0.290220 11.00000 0.03428 0.03127 = 0.03021 0.01235 0.00567 0.00543 F1 3 -0.116185 0.424531 0.280120 11.00000 0.02719 0.06942 = 0.03545 0.01639 -0.00123 0.00872 F2 3 -0.000326 0.495171 0.255488 11.00000 0.05154 0.06038 = 0.05473 0.04078 0.01569 0.01353 F3 3 -0.039561 0.499565 0.325890 11.00000 0.05510 0.01866 = 0.05340 0.00456 0.01644 0.00971 C3 1 0.139989 0.412666 0.297406 11.00000 0.02738 0.03857 = 0.02792 0.00657 0.00620 -0.00305 F4 3 0.199971 0.362955 0.317164 11.00000 0.02406 0.07242 = 0.05498 0.02375 0.00556 0.00787 F5 3 0.149360 0.482955 0.317951 11.00000 0.05118 0.04540 = 0.03642 0.00180 0.00531 -0.02666 F6 3 0.166597 0.421253 0.254395 11.00000 0.03919 0.05957 = 0.03031 0.00586 0.01460 -0.00449 C4 1 0.020823 0.312833 0.268782 11.00000 0.05156 0.04141 = 0.02609 -0.01182 0.00863 -0.00250 F7 3 0.091441 0.260652 0.270795 11.00000 0.08035 0.03423 = 0.06018 -0.01479 0.02373 0.01694 F8 3 0.014616 0.337281 0.225711 11.00000 0.07127 0.07394 = 0.02050 -0.00671 0.00405 -0.01703 F9 3 -0.058146 0.274230 0.278855 11.00000 0.06363 0.04418 = 0.03721 -0.01226 0.00485 -0.02420 RESI 0 RESI CCF3 3 O1 2 -0.000887 0.339241 0.437917 11.00000 0.02658 0.01594 = 0.02306 -0.00036 -0.00177 -0.00340 C1 1 0.049805 0.386774 0.465630 11.00000 0.02446 0.01842 = 0.01928 0.00003 -0.00304 -0.00276 C2 1 0.075490 0.338263 0.508857 11.00000 0.03332 0.03483 = 0.02840 0.00569 -0.00801 -0.00422 F1 3 0.001713 0.296892 0.523707 11.00000 0.05092 0.03602 = 0.03014 0.01237 -0.00269 -0.01303 F2 3 0.104168 0.385116 0.542734 11.00000 0.05476 0.04990 = 0.02432 0.00361 -0.01400 -0.01215 F3 3 0.144135 0.286680 0.500076 11.00000 0.04582 0.03670 = 0.05398 0.01141 -0.01754 0.01080 C3 1 0.142981 0.414231 0.442486 11.00000 0.02372 0.02899 = 0.03161 -0.00114 -0.00047 -0.00394 F4 3 0.125653 0.471607 0.412151 11.00000 0.04162 0.02831 = 0.02967 0.00288 0.00526 -0.01075 F5 3 0.182966 0.354186 0.420216 11.00000 0.02563 0.03944 = 0.04693 -0.00614 0.00692 0.00289 F6 3 0.205577 0.442519 0.472031 11.00000 0.02892 0.05474 = 0.04259 -0.00604 -0.00577 -0.01462 C4 1 -0.008764 0.460439 0.479533 11.00000 0.02818 0.02374 = 0.02672 -0.00368 -0.00095 -0.00372 F7 3 -0.049526 0.492977 0.443093 11.00000 0.04361 0.02000 = 0.03631 -0.00017 -0.00952 0.00692 F8 3 0.042873 0.517189 0.499387 11.00000 0.04402 0.02583 = 0.03693 -0.01118 -0.00180 -0.00788 F9 3 -0.077445 0.440128 0.508307 11.00000 0.03687 0.03688 = 0.03547 -0.01054 0.01048 -0.00259 RESI 0 RESI CCF3 4 Part 1 21 O1 2 -0.081745 0.225518 0.381590 21.00000 0.02658 0.01158 = 0.02733 -0.00041 -0.00164 0.00011 C1 1 -0.057790 0.148686 0.390132 21.00000 0.02813 0.01075 = 0.03736 0.00126 0.00307 -0.00040 C2 1 -0.126322 0.113588 0.425504 21.00000 0.03807 0.01806 = 0.05482 0.01247 0.00970 0.00067 F1 3 -0.209968 0.097994 0.407028 21.00000 0.03047 0.02421 = 0.09000 0.00821 0.01046 -0.00493 F2 3 -0.092489 0.045843 0.443651 21.00000 0.06394 0.02593 = 0.08320 0.02935 0.01359 0.00671 F3 3 -0.140408 0.164356 0.459791 21.00000 0.05835 0.03755 = 0.04432 0.01372 0.01837 0.00811 C3 1 0.043700 0.142880 0.408584 21.00000 0.03069 0.01984 = 0.04303 0.00468 0.00134 0.00516 F4 3 0.100704 0.194170 0.386792 21.00000 0.02740 0.02814 = 0.05389 0.00477 0.00249 -0.00181 F5 3 0.048431 0.161507 0.452695 21.00000 0.04915 0.03103 = 0.03994 0.00434 -0.01032 0.00951 F6 3 0.081901 0.070459 0.403966 21.00000 0.04237 0.02012 = 0.06903 0.00184 0.00027 0.01266 C4 1 -0.064886 0.101765 0.345244 21.00000 0.03881 0.01771 = 0.05020 -0.00554 -0.00040 -0.00091 F7 3 0.008933 0.118018 0.318502 21.00000 0.06097 0.03277 = 0.04557 -0.01089 0.01336 0.00093 F8 3 -0.065132 0.022716 0.351943 21.00000 0.06397 0.01281 = 0.07766 -0.01105 0.00110 -0.00056 F9 3 -0.142090 0.120263 0.322449 21.00000 0.05583 0.03054 = 0.05815 -0.01545 -0.01830 -0.00220 Part 0 RESI 0 RESI CCF3 5 O1 2 0.440395 0.318336 0.122689 11.00000 0.02031 0.01781 = 0.02225 0.00066 0.00296 0.00008 C1 1 0.364475 0.352323 0.142287 11.00000 0.02198 0.01575 = 0.02326 -0.00138 0.00059 -0.00082 C2 1 0.309344 0.291190 0.171445 11.00000 0.02182 0.01946 = 0.02650 -0.00302 -0.00069 -0.00246 F1 3 0.348663 0.279591 0.211834 11.00000 0.03057 0.03167 = 0.02489 0.00487 0.00177 0.00187 F2 3 0.219849 0.312793 0.179120 11.00000 0.02204 0.02554 = 0.03603 -0.00196 0.00406 -0.00136 F3 3 0.306587 0.220517 0.150788 11.00000 0.03292 0.01477 = 0.04124 -0.00454 0.00659 -0.00429 C3 1 0.297595 0.382805 0.104318 11.00000 0.02606 0.03092 = 0.03542 0.00912 0.00221 0.00678 F4 3 0.347097 0.418427 0.071649 11.00000 0.04248 0.05398 = 0.04377 0.02793 0.00646 0.01176 F5 3 0.252374 0.321907 0.085188 11.00000 0.03385 0.05644 = 0.03332 -0.00296 -0.01036 0.00338 F6 3 0.233847 0.433342 0.119562 11.00000 0.03287 0.03631 = 0.05802 0.01373 0.00497 0.01737 C4 1 0.394295 0.422535 0.173233 11.00000 0.02855 0.01806 = 0.04138 -0.00452 0.00799 -0.00193 F7 3 0.417265 0.485920 0.148489 11.00000 0.04303 0.01384 = 0.07099 -0.00060 0.01784 -0.00454 F8 3 0.325789 0.444424 0.201879 11.00000 0.03562 0.03190 = 0.05671 -0.02173 0.01857 -0.00592 F9 3 0.469290 0.402188 0.197796 11.00000 0.02843 0.03886 = 0.03782 -0.01555 0.00070 -0.00758 RESI 0 RESI CCF3 6 O1 2 0.525552 0.203575 0.176849 11.00000 0.02492 0.01992 = 0.02510 0.00327 -0.00175 0.00294 C1 1 0.562454 0.154518 0.208280 11.00000 0.02879 0.01731 = 0.02041 0.00292 -0.00182 0.00223 C2 1 0.479735 0.110695 0.231975 11.00000 0.03680 0.02202 = 0.02974 0.00815 -0.00324 -0.00167 F1 3 0.437928 0.157929 0.262942 11.00000 0.03219 0.04198 = 0.02789 0.00552 0.00678 0.00136 F2 3 0.507223 0.045467 0.254061 11.00000 0.04806 0.03036 = 0.05142 0.02423 -0.00097 0.00100 F3 3 0.414070 0.090275 0.202618 11.00000 0.04287 0.02954 = 0.04090 0.00842 -0.01010 -0.01442 C3 1 0.628382 0.091949 0.185986 11.00000 0.03779 0.02523 = 0.03094 0.00065 -0.00038 0.00954 F4 3 0.685635 0.126745 0.155998 11.00000 0.04255 0.04235 = 0.03123 0.00274 0.01080 0.01427 F5 3 0.578391 0.037408 0.163620 11.00000 0.06520 0.02457 = 0.04979 -0.01404 -0.00248 0.00736 F6 3 0.681960 0.054186 0.216095 11.00000 0.04693 0.04080 = 0.04148 0.00969 0.00241 0.02341 C4 1 0.618891 0.201483 0.244133 11.00000 0.02554 0.02664 = 0.02773 -0.00063 -0.00184 0.00064 F7 3 0.703232 0.223091 0.228519 11.00000 0.02672 0.03864 = 0.03766 0.00217 -0.00230 -0.00549 F8 3 0.633090 0.159596 0.282355 11.00000 0.04054 0.04742 = 0.02534 0.00621 -0.00578 -0.00157 F9 3 0.573545 0.267675 0.255810 11.00000 0.03862 0.03040 = 0.04123 -0.01467 -0.00338 0.00506 RESI 0 RESI CCF3 7 O1 2 0.573527 0.217978 0.083102 11.00000 0.02833 0.02193 = 0.02442 -0.00605 0.00057 -0.00229 C1 1 0.543090 0.181189 0.044703 11.00000 0.03498 0.02163 = 0.02010 -0.00651 0.00287 -0.00464 C2 1 0.630944 0.149915 0.019869 11.00000 0.05111 0.03019 = 0.03887 -0.01585 0.01457 -0.01062 F1 3 0.679472 0.209976 0.001454 11.00000 0.07299 0.04091 = 0.05328 -0.01803 0.03956 -0.02429 F2 3 0.609734 0.099333 -0.013698 11.00000 0.06770 0.03873 = 0.04325 -0.02672 0.01666 -0.00884 F3 3 0.688947 0.112492 0.048524 11.00000 0.03752 0.04258 = 0.06509 -0.02099 0.00592 0.00718 C3 1 0.476630 0.110724 0.056174 11.00000 0.03698 0.02603 = 0.03382 -0.00305 0.00551 -0.00391 F4 3 0.415302 0.131589 0.088223 11.00000 0.03745 0.03443 = 0.03943 -0.00343 0.01325 -0.00785 F5 3 0.525629 0.048603 0.071553 11.00000 0.05455 0.02162 = 0.05180 0.00320 0.00960 -0.00168 F6 3 0.427239 0.086531 0.020117 11.00000 0.05162 0.04488 = 0.04566 -0.01671 -0.00283 -0.01674 C4 1 0.489279 0.240416 0.013840 11.00000 0.06054 0.03123 = 0.02087 -0.00070 -0.00244 -0.00233 F7 3 0.401172 0.250651 0.027514 11.00000 0.05395 0.04524 = 0.03744 -0.00675 -0.01442 0.01112 F8 3 0.486301 0.215168 -0.029591 11.00000 0.10413 0.04974 = 0.02039 -0.00276 -0.00753 -0.00079 F9 3 0.532167 0.310893 0.013645 11.00000 0.09245 0.02456 = 0.03907 0.00579 -0.00342 -0.00790 RESI 0 RESI CCF3 8 O1 2 0.637786 0.329267 0.146156 11.00000 0.02282 0.01701 = 0.02956 -0.00025 -0.00171 -0.00337 C1 1 0.703262 0.382990 0.133786 11.00000 0.02284 0.01566 = 0.03243 0.00029 0.00236 -0.00259 C2 1 0.767241 0.350126 0.096012 11.00000 0.03672 0.03171 = 0.05357 -0.00661 0.01264 -0.00659 F1 3 0.723271 0.351813 0.056060 11.00000 0.06119 0.07314 = 0.03416 -0.01271 0.01378 -0.02717 F2 3 0.847508 0.391529 0.091325 11.00000 0.03159 0.04713 = 0.06879 -0.00502 0.01710 -0.00890 F3 3 0.791231 0.275074 0.104427 11.00000 0.04793 0.03095 = 0.09701 -0.01444 0.02160 0.00720 C3 1 0.764255 0.402442 0.176028 11.00000 0.03942 0.03580 = 0.04342 0.00158 -0.00419 -0.01768 F4 3 0.711874 0.411373 0.212576 11.00000 0.06657 0.06119 = 0.03862 -0.01322 0.00035 -0.02780 F5 3 0.824650 0.343474 0.184284 11.00000 0.03610 0.06057 = 0.07392 0.02517 -0.02125 -0.00711 F6 3 0.815098 0.469124 0.170598 11.00000 0.05490 0.04392 = 0.06075 -0.00488 -0.00930 -0.02827 C4 1 0.655645 0.461066 0.116946 11.00000 0.02536 0.02510 = 0.06821 0.01102 0.00007 -0.00660 F7 3 0.622804 0.503751 0.151928 11.00000 0.04134 0.02230 = 0.10341 -0.01203 0.01142 0.00462 F8 3 0.715638 0.507790 0.094297 11.00000 0.03620 0.03889 = 0.09387 0.03760 0.00020 -0.01014 F9 3 0.583964 0.444349 0.089790 11.00000 0.03030 0.04981 = 0.06567 0.02970 -0.01058 -0.00580 RESI 0 RESI CCF3 9 PART 2 -21 O1 2 -0.083272 0.225686 0.375755 -21.00000 0.02658 0.01158 = 0.02733 -0.00041 -0.00164 0.00011 C1 1 -0.062589 0.147166 0.381812 -21.00000 0.02846 0.01385 = 0.04162 0.00484 0.00118 0.00101 C2 1 0.039691 0.131921 0.366225 -21.00000 0.02974 0.02091 = 0.04678 -0.00395 0.00373 0.00377 F1 3 0.097494 0.190441 0.379552 -21.00000 0.02896 0.02614 = 0.04748 -0.00155 0.00498 -0.00127 F2 3 0.076366 0.064442 0.381986 -21.00000 0.03576 0.02371 = 0.06855 0.00281 0.00785 0.00770 F3 3 0.047700 0.128227 0.321031 -21.00000 0.04602 0.03473 = 0.04742 -0.00836 0.00745 -0.00517 C3 1 -0.130471 0.097863 0.351661 -21.00000 0.03815 0.01702 = 0.05824 -0.00338 -0.00636 -0.00291 F4 3 -0.215782 0.092080 0.370056 -21.00000 0.03438 0.01958 = 0.10009 0.01154 0.00017 -0.00565 F5 3 -0.140710 0.131057 0.311204 -21.00000 0.05790 0.02365 = 0.05515 -0.00663 -0.01331 -0.00110 F6 3 -0.099531 0.023425 0.346076 -21.00000 0.06067 0.01760 = 0.06840 -0.00446 -0.00002 0.00082 C4 1 -0.078652 0.126987 0.432168 -21.00000 0.04143 0.01783 = 0.04403 0.01096 0.00512 0.00591 F7 3 -0.152994 0.166408 0.449639 -21.00000 0.05376 0.03307 = 0.04538 0.01171 0.01331 0.01383 F8 3 -0.096187 0.049956 0.438657 -21.00000 0.05366 0.02124 = 0.07313 0.01955 0.01257 0.00252 F9 3 -0.005482 0.148077 0.457710 -21.00000 0.05271 0.04038 = 0.03965 0.00729 0.00096 0.00114 PART 0 RESI 0 HKLF 4 REM P212121_a.res in P2(1)2(1)2(1) REM wR2 = 0.0900, GooF = S = 1.062, Restrained GooF = 0.844 for all data REM R1 = 0.0383 for 14045 Fo > 4sig(Fo) and 0.0545 for all 16846 data REM 1347 parameters refined using 12780 restraints END WGHT 0.0339 4.1661 REM Highest difference peak 0.694, deepest hole -0.400, 1-sigma level 0.066 Q1 1 0.5759 0.7576 0.1277 11.00000 0.05 0.69 Q2 1 1.0983 0.1684 0.1344 11.00000 0.05 0.60 Q3 1 0.9711 0.1655 0.1348 11.00000 0.05 0.59 Q4 1 0.7033 0.7563 0.1285 11.00000 0.05 0.52 Q5 1 0.0058 0.3262 0.3839 11.00000 0.05 0.35 Q6 1 1.0616 0.1596 0.0914 11.00000 0.05 0.34 Q7 1 0.4810 0.2782 0.1299 11.00000 0.05 0.33 Q8 1 1.0028 0.1615 0.1770 11.00000 0.05 0.33 Q9 1 -0.0604 0.3429 0.4374 11.00000 0.05 0.31 Q10 1 0.5946 0.6846 0.1230 11.00000 0.05 0.28 Q11 1 0.6038 0.2719 0.1299 11.00000 0.05 0.28 Q12 1 -0.1613 0.3789 0.3961 11.00000 0.05 0.27 Q13 1 1.0522 0.1597 0.1764 11.00000 0.05 0.27 Q14 1 0.6482 0.4371 0.2024 11.00000 0.05 0.27 Q15 1 -0.0258 0.5199 0.5028 11.00000 0.05 0.27 Q16 1 -0.0028 0.2791 0.2841 11.00000 0.05 0.26 Q17 1 0.9912 0.1600 0.0928 11.00000 0.05 0.26 Q18 1 -0.3181 0.2930 0.3242 11.00000 0.05 0.26 Q19 1 0.5578 0.5024 0.1600 11.00000 0.05 0.26 Q20 1 0.4238 0.2786 0.2140 11.00000 0.05 0.26 ; _shelx_res_checksum 77388 _shelx_hkl_file ; -1 0 0 0.61438 0.44862 1 -1 0 0 -0.1578 0.42901 2 -1 0 0 1.20170 0.97324 3 -1 0 0 0.28961 1.05312 4 1 0 0 0.05636 0.48658 1 1 0 0 0.43409 0.37065 2 1 0 0 -0.0049 0.69650 4 2 0 0 2870.81 119.166 1 -2 0 0 2636.10 119.042 2 2 0 0 2679.77 119.047 2 2 0 0 2899.18 119.570 3 2 0 0 3108.57 120.028 4 -2 0 0 2994.93 119.634 3 -2 0 0 3172.05 120.019 4 -2 0 0 2778.73 119.180 1 3 0 0 1.86501 2.04631 3 3 0 0 4.19269 2.64627 4 3 0 0 -4.2317 1.41963 2 -3 0 0 -2.6126 1.44097 2 -3 0 0 -0.4485 2.46690 4 -3 0 0 -0.4666 2.02309 3 -3 0 0 -0.4665 1.68777 1 4 0 0 0.91321 2.55245 4 4 0 0 -4.7935 1.51964 2 -4 0 0 -1.3481 2.12083 3 -4 0 0 0.52276 2.67631 4 -4 0 0 -1.2074 1.85193 1 4 0 0 1.51235 2.18693 3 -4 0 0 -4.8933 1.60636 2 -5 0 0 6.08338 2.79829 3 5 0 0 -4.9297 1.88084 2 5 0 0 -0.2095 2.33955 3 5 0 0 -6.5213 1.88948 1 5 0 0 0.47728 2.84065 4 -5 0 0 -0.1492 2.98208 4 -5 0 0 -3.0836 2.02793 2 6 0 0 92.9390 6.40061 2 -6 0 0 72.9703 8.59226 4 6 0 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6.76321 2 -18 1 -2 5.87372 8.32191 4 18 -1 -2 15.7288 8.47083 3 0 2 2 31.7949 2.73543 2 0 2 2 30.2515 2.54081 4 0 -2 -2 29.6588 2.71361 1 0 2 -2 33.4455 3.34312 4 0 2 2 32.6051 3.05964 3 0 2 -2 32.3450 2.60380 2 0 -2 2 33.9774 2.60191 2 0 -2 -2 31.6431 2.70286 2 0 -2 2 33.6292 3.29711 4 0 2 2 32.0299 3.23411 3 0 -2 2 31.2196 2.58819 1 0 2 -2 33.9236 2.62796 1 0 2 2 35.7075 2.83720 1 -1 2 2 40.9280 3.48399 3 -1 -2 -2 41.4444 3.85701 3 1 2 -2 44.2648 3.97899 4 -1 -2 -2 43.2823 3.08113 2 1 -2 2 41.2042 3.83725 4 -1 -2 -2 44.2216 3.36089 1 -1 2 2 47.0815 3.24256 1 1 -2 2 39.0403 3.18799 2 -1 2 2 44.8573 3.26375 2 1 -2 2 39.3323 2.64331 1 1 2 -2 38.9641 3.36548 1 1 -2 2 47.0780 3.08709 3 -1 2 2 44.5241 3.42998 2 -1 -2 -2 38.0068 3.29935 4 -1 2 2 41.5584 3.13265 4 -1 -2 2 38.9076 3.85989 4 1 -2 -2 40.2345 3.30704 2 1 -2 -2 39.9853 3.52768 3 -1 -2 2 38.9120 2.71407 2 1 -2 -2 36.9538 3.13047 4 1 -2 -2 40.2380 3.09915 1 -1 2 -2 40.3250 3.29804 2 -1 2 -2 35.6848 2.98013 3 -1 2 -2 36.1348 3.67405 4 1 2 2 32.9707 3.04893 2 -1 -2 2 37.3928 3.37314 1 1 2 2 36.2811 3.27646 1 1 2 2 41.3777 3.89598 3 1 2 2 37.9999 3.12999 4 -2 2 2 2032.78 83.5237 2 -2 2 2 2077.43 83.6688 4 -2 -2 -2 2126.55 83.8889 4 -2 2 2 1943.93 83.2539 2 2 2 -2 2040.29 84.1459 4 -2 -2 -2 1926.22 83.3080 1 2 -2 2 1979.88 83.4279 3 2 2 -2 1941.83 82.9051 3 2 -2 2 2036.65 84.2314 4 2 2 -2 1916.14 83.4911 1 -2 2 2 1988.97 83.5813 3 -2 -2 -2 2013.02 83.9904 3 2 -2 2 1868.82 83.2380 2 -2 -2 2 1964.02 83.0002 3 -2 -2 2 1917.60 83.4522 1 -2 2 -2 2120.25 84.2907 4 2 -2 -2 1992.00 83.3790 2 -2 2 -2 1945.70 83.3502 2 -2 -2 2 2086.12 84.2779 4 2 2 2 2066.60 83.7542 4 2 -2 -2 1984.25 83.6626 3 2 -2 -2 2106.50 83.7334 4 2 2 2 1991.87 83.9139 3 -2 2 -2 2000.37 83.4710 3 -3 2 2 139.368 7.81956 4 -3 -2 -2 129.170 7.93465 3 3 -2 2 141.350 8.21187 4 -3 -2 -2 123.381 6.95291 1 -3 2 2 117.490 6.89098 2 3 2 -2 139.619 8.14440 4 3 2 -2 119.843 6.76734 3 3 2 -2 119.802 7.39247 1 3 -2 2 126.071 7.42195 3 -3 2 2 129.904 7.34816 3 -3 -2 -2 134.337 7.99279 4 3 -2 2 125.107 7.04895 2 -3 -2 2 137.771 8.32677 4 3 -2 -2 116.419 7.38003 3 3 -2 -2 133.933 7.70363 4 -3 2 -2 130.561 7.14187 2 -3 2 -2 132.049 7.50787 3 3 2 2 126.937 7.84991 4 -3 -2 2 116.509 6.93943 3 -3 2 -2 137.356 8.21094 4 3 2 2 123.256 7.64394 3 -3 -2 2 110.472 7.32147 1 3 -2 -2 114.636 7.03837 2 3 2 2 118.099 6.96342 1 4 2 -2 3042.16 129.394 1 4 -2 2 3134.24 129.737 3 -4 2 2 3098.21 129.571 3 4 2 -2 3066.85 129.128 3 -4 -2 -2 3015.77 129.001 1 4 -2 2 3056.26 129.038 2 -4 -2 -2 3197.81 130.535 4 4 2 -2 3199.93 130.567 4 -4 -2 -2 3088.47 130.100 3 -4 2 2 3011.40 128.937 2 -4 2 2 3238.63 130.286 4 4 -2 2 3121.06 130.520 4 -4 2 -2 3170.88 129.843 3 -4 -2 2 3027.51 129.299 3 -4 -2 2 3045.37 129.410 1 4 2 2 3138.10 130.253 4 4 2 2 3186.81 129.931 3 -4 -2 2 3289.35 130.837 4 4 -2 -2 3058.14 129.124 2 4 -2 -2 3167.74 130.215 4 -4 2 -2 3163.77 130.563 4 -4 2 -2 3046.26 129.176 2 4 -2 -2 3089.66 129.669 3 4 2 2 2931.73 129.102 1 5 -2 2 61.0305 5.82363 3 5 -2 2 47.7117 4.64698 2 -5 2 2 57.8869 6.37282 4 5 2 -2 49.7068 5.28248 1 5 -2 2 50.3620 5.96623 4 -5 -2 -2 55.7383 6.87358 4 -5 -2 -2 55.4373 6.10820 3 5 2 -2 59.3182 6.52042 4 -5 2 2 36.4368 4.15630 2 5 2 -2 52.2360 5.10036 3 -5 -2 2 47.4707 5.47361 1 5 -2 -2 40.2930 4.58458 2 -5 -2 2 51.3153 5.35165 3 5 2 2 45.9995 4.69482 1 5 2 2 68.3615 11.1923 4 5 2 2 60.1994 5.93319 3 -5 2 -2 52.5670 5.60244 3 5 -2 -2 42.9491 5.01844 3 -5 2 -2 59.5956 6.37217 4 5 2 2 35.8169 5.03511 1 5 -2 -2 55.6109 5.93762 4 -5 2 -2 55.4378 5.11460 2 -5 -2 2 50.7862 6.22186 4 -6 2 2 1254.01 52.6177 2 -6 -2 -2 1270.94 55.0348 4 6 2 -2 1378.96 56.8341 4 6 -2 2 1222.25 52.5967 2 6 2 -2 1252.48 53.1377 1 -6 2 2 1219.65 54.5567 4 6 2 -2 1255.39 53.1721 3 -6 -2 -2 1252.97 54.3227 3 6 -2 2 1291.45 53.9350 3 6 -2 -2 1162.79 52.6422 2 -6 -2 2 1214.17 55.0030 4 -6 2 -2 1225.53 55.4777 3 6 2 2 1133.16 52.5472 1 -6 -2 2 1244.44 53.7259 3 6 -2 -2 1234.49 53.6666 3 -6 2 -2 1202.37 54.7014 4 6 2 2 1239.58 53.7796 3 6 2 2 1149.26 52.9934 1 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22.6044 8.72239 4 -17 4 2 14.5525 7.73405 2 17 4 -2 10.2331 7.86457 3 17 -4 2 -4.0525 6.62946 3 -17 4 2 4.66226 8.03170 4 -17 -4 -2 14.0524 9.26843 4 -17 4 -2 1.54920 7.79767 4 17 4 2 3.87853 7.62894 3 -17 -4 2 12.6691 8.87815 4 -17 4 -2 8.43721 7.65984 2 17 4 2 12.7517 6.88429 1 17 -4 -2 7.39422 7.13143 3 18 -4 2 3.68103 7.20300 3 18 4 -2 9.70255 6.81813 1 -18 -4 -2 25.5981 10.0607 4 -18 4 2 6.97358 8.91925 2 -18 4 2 6.53851 8.92059 4 18 4 -2 6.94081 7.59994 3 -18 4 -2 9.95984 9.25940 2 -18 -4 2 1.70500 8.27068 4 -18 4 -2 17.9963 9.35556 4 18 -4 -2 9.63767 8.30974 3 18 4 2 5.53213 7.75905 3 18 4 2 12.8870 6.91188 1 0 5 -2 74.7583 5.06114 2 0 -5 2 71.0689 6.61011 4 0 5 2 77.1109 5.37839 2 0 -5 -2 69.3959 5.99425 4 0 -5 -2 68.3193 5.07396 1 0 -5 -2 80.6893 6.27460 3 0 5 2 74.7142 6.24780 3 0 -5 2 77.1155 5.31720 3 0 5 2 72.9127 5.94060 4 0 -5 2 73.1333 4.97140 2 0 5 2 82.2179 5.44098 1 0 5 -2 72.1164 5.35138 1 0 5 -2 79.2915 6.69408 4 0 -5 2 68.1673 5.42428 1 0 5 2 68.9616 4.88240 2 0 5 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215.348 13.0393 1 -7 5 6 189.596 12.2958 3 -7 5 6 201.666 13.5128 4 -7 -5 -6 189.567 13.8622 3 7 5 -6 184.005 10.6970 3 -7 5 6 204.843 13.1059 2 7 -5 6 167.123 13.2320 4 -7 5 6 193.162 11.3818 2 7 -5 6 190.236 12.4760 3 -7 -5 -6 203.454 12.1210 1 -7 -5 -6 172.756 13.5766 4 7 5 -6 193.019 13.4577 4 7 -5 6 198.283 11.9369 2 -7 -5 6 171.400 11.2646 3 7 -5 -6 180.190 12.7616 3 -7 5 -6 196.151 13.9714 4 -7 5 -6 166.146 12.3419 3 7 -5 -6 173.123 12.5408 4 -7 -5 6 173.931 14.0950 4 -7 5 -6 176.538 12.2009 2 7 5 6 178.551 13.2329 3 7 5 6 177.307 12.8222 4 -7 -5 6 181.874 12.5318 1 7 5 6 161.871 11.9117 1 8 -5 6 45.7700 7.38625 3 8 5 -6 61.0361 6.19223 3 -8 5 6 49.4903 6.08535 2 8 -5 6 41.7583 6.20142 2 -8 -5 -6 57.3097 8.37620 3 -8 -5 -6 46.1261 6.14192 1 8 5 -6 36.3234 6.84559 4 8 5 -6 43.3938 6.91272 1 -8 5 6 46.2960 7.52977 4 -8 5 6 42.8111 6.80471 2 -8 -5 -6 44.7117 7.67799 4 8 -5 6 41.8026 7.33263 4 -8 5 6 56.8204 7.27196 3 -8 -5 6 45.8148 6.84719 1 8 -5 -6 42.5589 6.91531 3 8 5 6 45.1203 7.42457 4 8 -5 -6 37.2092 6.96807 4 8 5 6 43.8641 6.94032 1 -8 5 -6 46.2138 6.57075 2 -8 5 -6 32.0390 6.90071 4 8 5 6 39.5128 6.96618 3 -8 -5 6 35.2121 5.73242 3 -8 -5 6 45.1821 8.16521 4 8 5 6 34.7899 6.15659 1 -8 5 -6 35.0132 6.52177 3 9 5 -6 222.097 13.0951 3 -9 5 6 231.343 14.6395 3 9 5 -6 229.764 15.9904 4 9 -5 6 178.837 15.3202 4 9 5 -6 211.438 14.6371 1 -9 -5 -6 193.388 15.7930 4 -9 -5 -6 226.157 16.4053 3 9 -5 6 215.090 14.8245 3 -9 5 6 202.295 14.7246 2 -9 5 6 220.387 15.7808 4 -9 5 6 211.152 13.1642 2 9 -5 6 218.066 13.6847 2 -9 -5 6 200.623 14.3426 1 9 5 6 227.943 15.5475 3 9 5 6 204.908 14.0261 1 -9 -5 6 217.275 16.9002 4 9 5 6 242.866 15.1777 1 9 5 6 211.543 15.5154 4 9 -5 -6 225.546 15.2009 3 -9 5 -6 218.420 14.3652 2 -9 5 -6 211.016 16.3869 4 -9 -5 6 216.924 14.1911 3 -9 5 -6 212.504 15.1507 3 9 -5 -6 212.644 15.1124 4 -10 5 6 17.9579 5.90060 3 10 5 -6 9.63168 4.50329 3 10 -5 6 6.49685 5.17056 3 10 5 -6 17.1188 6.88918 4 10 -5 6 14.9043 5.07640 2 -10 -5 -6 9.42251 6.54140 4 10 5 -6 12.3675 5.68898 1 -10 -5 -6 15.2679 7.11055 3 -10 5 6 12.6957 5.84292 2 10 -5 6 8.42427 5.39480 4 -10 5 6 6.23820 6.30110 4 -10 -5 6 9.25285 5.56920 1 -10 5 -6 10.7068 5.79197 3 -10 -5 6 16.7037 7.26045 4 -10 -5 6 21.6425 6.33623 3 10 5 6 4.31563 5.67111 3 10 5 6 4.28489 4.84806 1 -10 5 -6 10.0246 5.24571 2 10 -5 -6 26.0127 6.81010 3 10 -5 -6 9.61447 5.19905 4 -10 5 -6 0.73843 5.57682 4 10 5 6 8.11697 5.76045 1 10 5 6 11.3468 6.12943 4 11 -5 6 105.694 10.2068 2 11 -5 6 79.2387 10.4655 3 -11 -5 -6 85.6386 13.6980 3 -11 5 6 91.2142 11.9909 4 -11 5 6 102.544 9.98053 2 -11 5 6 93.2767 10.9513 2 11 5 -6 95.8777 10.7506 1 11 5 -6 88.3361 9.15347 3 -11 -5 -6 84.6180 12.2345 4 -11 -5 6 70.9117 12.1887 4 11 -5 -6 76.7667 10.8302 4 11 5 6 90.7412 11.1303 3 -11 -5 6 66.5805 9.83528 3 11 -5 -6 93.2250 11.2722 3 -11 5 -6 75.4127 9.76453 2 -11 5 -6 65.5237 11.1184 4 11 5 6 124.365 11.7033 1 -11 -5 6 120.625 12.0979 1 11 5 6 72.8970 9.61445 1 -12 5 6 30.7846 8.75153 4 -12 5 6 18.8940 5.87825 2 12 -5 6 19.6349 6.90580 3 12 5 -6 19.3746 6.23802 3 12 5 -6 38.5943 8.19787 1 12 -5 6 36.8468 6.93939 2 -12 -5 -6 27.4925 8.99404 4 12 5 -6 28.6557 7.50655 1 -12 5 6 22.6140 7.71085 2 12 -5 -6 46.3007 8.64310 3 12 5 6 30.4427 7.97217 3 -12 5 -6 25.6481 9.22742 4 12 5 6 24.2037 7.27457 1 12 5 6 18.3658 6.52137 1 -12 -5 6 18.5409 7.69577 4 -13 5 6 86.8806 13.1185 4 13 5 -6 66.6427 10.0085 1 -13 5 6 59.2641 10.2429 2 -13 -5 -6 67.1349 12.9639 4 13 -5 6 68.8368 10.2290 3 13 5 -6 46.7310 8.23996 3 13 -5 6 66.1456 8.79148 2 -13 -5 6 70.8560 12.1331 4 -13 5 -6 74.4529 13.0984 4 -13 -5 6 80.7352 11.8915 3 13 5 6 73.1195 10.9629 3 13 5 6 84.7099 11.1515 1 -14 5 6 20.7076 9.38993 4 -14 -5 -6 32.4689 9.31721 4 14 5 -6 17.4661 7.18816 1 14 -5 6 29.7460 8.56525 3 -14 5 6 15.3627 7.60952 2 14 5 -6 7.88705 6.00488 3 14 -5 6 26.0215 6.79172 2 14 5 6 29.6821 7.68646 1 14 5 6 15.7240 7.74578 3 -14 5 -6 18.4087 9.52902 4 14 -5 -6 23.3924 7.66081 3 -14 -5 6 1.06820 6.87393 4 15 5 -6 146.226 14.3842 1 -15 -5 -6 148.773 18.4710 4 -15 5 6 148.648 17.4153 4 15 5 -6 150.185 14.7177 3 15 -5 6 122.997 14.5276 3 -15 5 6 152.067 16.0109 2 15 5 6 134.830 14.3988 1 -15 5 -6 135.896 18.3296 4 15 -5 -6 162.323 15.7094 3 -15 -5 6 131.214 17.8534 4 15 5 6 107.842 14.2852 3 -16 5 6 20.4487 8.95091 4 -16 5 6 29.5116 9.27055 2 -16 -5 -6 20.9649 9.62855 4 16 -5 6 34.9611 9.50885 3 16 -5 6 25.0175 7.95747 2 16 5 -6 20.8832 7.73939 3 16 5 -6 22.4785 7.95013 1 16 -5 -6 29.4900 9.18758 3 -16 5 -6 12.4578 8.93641 4 16 5 6 27.0967 9.43101 3 -16 -5 6 19.4424 10.5197 4 -17 5 6 32.0238 10.6471 2 -17 5 6 31.3910 10.9783 4 17 -5 6 14.2163 7.99766 3 17 5 -6 30.4999 9.02052 1 -17 -5 -6 28.7814 9.82959 4 17 -5 6 13.9066 6.61048 2 17 5 -6 25.0772 8.97846 3 17 5 6 16.6970 7.30626 1 -17 -5 6 28.8149 11.1508 4 17 5 6 23.2019 9.34111 3 17 -5 -6 8.09002 7.96326 3 -17 5 -6 11.8907 10.1187 4 0 -6 6 276.558 14.0850 1 0 -6 6 296.924 13.9391 2 0 6 6 279.483 15.4521 3 0 6 6 239.975 13.6294 4 0 6 6 278.304 14.6430 2 0 6 6 265.286 15.9579 3 0 6 -6 275.202 14.1973 1 0 6 -6 288.904 14.2283 2 0 -6 6 265.699 16.0083 4 0 -6 -6 275.743 15.2479 2 0 6 -6 258.396 15.8037 4 0 6 6 276.413 15.9808 1 0 -6 -6 271.547 14.2479 1 -1 6 6 432.429 21.6089 3 -1 6 6 420.149 21.0000 2 -1 6 6 432.213 22.3481 3 1 6 -6 421.218 22.2909 4 -1 6 6 396.765 20.6644 1 -1 -6 -6 419.234 20.3448 2 -1 -6 -6 386.637 21.6766 3 1 6 -6 426.710 20.7890 1 1 -6 6 454.171 20.4069 2 1 -6 6 422.707 19.5324 3 -1 6 6 413.380 20.1560 4 1 -6 6 440.690 20.0611 1 1 6 -6 432.509 20.1741 2 -1 6 6 421.920 20.1936 4 -1 -6 -6 413.354 20.2974 4 -1 -6 -6 421.443 20.6163 1 -1 6 -6 460.948 20.8719 2 -1 6 -6 440.421 22.6890 4 1 6 6 436.501 21.8339 3 1 6 6 426.451 20.6988 2 -1 -6 6 435.351 22.6365 4 -1 6 -6 429.228 19.4248 3 1 -6 -6 436.683 22.1202 3 1 6 6 426.577 20.1716 4 1 -6 -6 429.820 20.6135 2 -1 6 -6 423.164 22.3494 4 -1 -6 6 445.880 19.8551 2 -1 -6 6 418.070 20.6112 1 1 6 6 429.835 21.0989 1 -1 6 -6 431.304 20.1981 1 1 -6 -6 457.505 20.5819 1 1 6 6 441.869 22.4001 3 -2 -6 -6 91.5969 7.27243 2 2 -6 6 103.868 8.00822 2 -2 6 6 103.940 8.45802 2 2 6 -6 96.0974 8.31309 1 -2 6 6 96.8073 7.80765 2 -2 -6 -6 100.255 8.00870 1 -2 6 6 91.0116 7.13706 4 -2 -6 -6 96.6514 9.11872 3 -2 -6 -6 92.1876 7.82857 4 2 -6 6 94.3311 7.03200 3 2 6 -6 98.5010 7.06709 2 -2 6 6 97.1478 7.82599 1 2 -6 6 98.1542 6.75696 1 2 6 6 103.893 9.48486 3 -2 -6 6 81.1075 9.25923 4 2 6 6 87.4104 9.05032 1 -2 -6 6 90.9083 8.10053 1 -2 6 -6 85.0357 9.23600 4 -2 -6 6 96.9351 6.75832 2 2 6 6 88.7231 7.59170 2 -2 6 -6 80.9046 6.76315 3 2 -6 -6 83.3691 7.23598 4 2 -6 -6 84.8728 8.45899 3 2 -6 -6 93.8205 7.41276 1 -2 6 -6 105.706 8.11680 2 -2 6 -6 88.3540 6.86370 1 2 6 6 87.5332 7.12274 4 3 -6 6 3345.71 142.527 4 -3 6 6 3333.53 140.180 4 -3 6 6 3389.87 141.173 3 -3 -6 -6 3135.75 139.367 2 -3 -6 -6 3347.06 140.370 1 3 -6 6 3394.89 139.893 3 3 6 -6 3405.79 142.252 4 -3 6 6 3478.21 141.078 2 3 6 -6 3253.92 140.691 1 -3 -6 -6 3325.90 140.656 4 3 -6 6 3383.09 140.082 2 -3 6 6 3421.62 140.155 2 -3 6 6 3216.51 140.043 1 3 6 6 3432.11 141.995 3 -3 6 -6 3385.49 140.621 2 3 -6 -6 3413.78 139.766 1 -3 -6 6 3435.49 142.694 4 3 -6 -6 3419.38 141.720 3 -3 6 -6 3317.19 142.383 4 3 6 6 3338.25 139.903 2 3 -6 -6 3337.26 140.437 4 -3 -6 6 3217.93 140.383 1 -3 6 -6 3331.43 140.079 3 3 6 6 3284.18 140.208 4 3 6 6 3335.27 140.927 1 -4 6 6 171.609 10.5543 1 -4 -6 -6 172.826 12.7864 3 4 -6 6 188.921 13.1855 4 4 6 -6 168.679 11.8815 1 4 -6 6 182.466 11.4796 2 4 6 -6 187.741 12.8949 4 -4 6 6 160.990 10.8239 2 -4 -6 -6 170.349 10.2162 2 4 -6 6 181.106 11.2140 3 -4 6 6 183.009 11.7909 3 -4 6 6 183.604 11.3205 4 -4 6 6 177.844 12.0476 2 -4 -6 -6 179.078 12.0020 4 -4 -6 -6 171.856 11.4052 1 4 -6 -6 185.610 10.4070 1 4 -6 -6 176.337 12.3418 3 -4 -6 6 179.171 11.8141 1 4 6 6 160.553 10.3455 2 -4 6 -6 187.733 13.2396 4 -4 6 -6 182.755 11.3033 3 4 6 6 190.718 11.9275 1 4 6 6 161.916 12.5272 3 -4 -6 6 183.215 13.6274 4 -4 6 -6 188.963 11.8290 2 4 -6 -6 189.231 11.4627 4 -5 6 6 907.329 40.7522 2 -5 -6 -6 862.007 42.8155 3 5 -6 6 931.120 41.2979 3 5 -6 6 945.190 43.6688 4 -5 -6 -6 902.987 42.2004 4 -5 -6 -6 948.748 41.2057 1 5 -6 6 955.524 42.3300 2 5 6 -6 936.212 42.4725 1 -5 6 6 935.971 41.6813 4 5 6 -6 871.089 42.8061 4 -5 6 6 978.051 42.4570 2 -5 6 6 913.069 41.7544 3 5 -6 -6 892.340 39.9536 1 5 -6 -6 922.378 41.8439 4 5 6 6 918.839 41.7586 1 -5 6 -6 915.775 41.6009 2 -5 -6 6 845.105 41.3634 1 5 6 6 968.754 42.9498 3 5 6 6 878.691 43.3689 4 5 -6 -6 938.955 44.3605 3 -5 6 -6 904.763 45.4260 4 -5 6 -6 892.454 41.2867 3 -5 -6 6 891.164 46.2245 4 6 6 -6 36.4046 6.32777 1 -6 6 6 39.7779 6.26978 4 -6 6 6 32.6479 6.50401 2 -6 6 6 39.8723 6.01891 3 -6 -6 -6 39.3507 7.06424 3 6 6 -6 34.9940 6.80175 4 6 -6 6 25.1222 6.15957 4 -6 6 6 31.9170 5.02682 2 -6 -6 -6 38.9687 6.67769 4 6 -6 6 33.9924 5.59694 2 -6 6 -6 44.2494 7.00082 4 6 6 6 40.8904 8.24257 3 6 -6 -6 36.7308 6.64409 3 6 6 6 38.3366 6.39261 4 -6 6 -6 51.8333 6.87841 3 -6 -6 6 31.0970 6.83154 4 6 -6 -6 46.3209 6.83146 4 6 6 6 34.1795 5.93457 1 -6 6 -6 31.2448 5.62268 2 -6 -6 6 32.3485 5.71725 1 7 6 -6 226.703 12.1628 3 -7 6 6 217.423 13.0394 2 -7 -6 -6 263.807 14.0042 1 -7 6 6 236.054 14.7398 2 7 -6 6 241.453 13.6508 2 -7 6 6 226.779 14.7745 4 -7 -6 -6 224.193 15.6492 4 7 6 -6 221.085 15.1707 4 7 6 -6 225.965 14.4335 1 7 -6 6 226.005 14.1367 3 -7 -6 -6 234.848 15.8086 3 -7 6 6 240.979 14.2032 3 7 -6 6 202.345 15.1854 4 7 6 6 223.975 14.5519 4 -7 -6 6 202.585 15.7952 4 7 -6 -6 220.771 14.5563 3 -7 -6 6 202.291 12.8687 3 -7 6 -6 212.323 13.8929 2 -7 -6 6 174.051 13.6330 1 7 -6 -6 202.354 14.1901 4 7 6 6 225.786 14.0102 1 7 6 6 238.839 15.1965 3 -7 6 -6 220.093 15.6140 4 -7 6 -6 237.849 14.5323 3 -8 -6 -6 116.349 11.1792 4 -8 6 6 92.4043 8.30391 2 8 6 -6 98.0518 9.93231 1 -8 -6 -6 92.8392 11.0284 3 -8 6 6 79.6575 10.2858 4 -8 6 6 111.332 10.1360 2 8 6 -6 86.5857 7.70360 3 8 -6 6 94.5747 8.98663 2 8 -6 6 86.6138 15.5262 4 8 6 -6 74.4621 15.2354 4 8 -6 6 114.375 10.6765 3 -8 -6 6 97.7707 11.5783 4 -8 6 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17.7960 7.06960 3 -10 -6 -6 10.9319 6.60991 4 -10 6 6 9.83169 8.90721 3 10 6 6 12.1960 6.39154 1 -10 -6 6 11.0773 5.71587 3 -10 6 -6 -1.2152 4.63263 2 10 -6 -6 17.7893 6.37055 3 -10 -6 6 6.97854 6.23789 1 10 6 6 9.32128 5.26760 1 -10 6 -6 11.7158 6.92936 4 10 6 6 4.86027 5.76886 4 10 6 6 12.0213 6.16607 3 10 -6 -6 3.40129 4.63755 4 -10 -6 6 11.5799 7.70741 4 11 -6 6 143.990 11.5712 2 -11 6 6 139.946 13.6061 2 -11 6 6 119.551 13.7457 4 -11 -6 -6 108.101 13.3596 4 11 6 -6 139.003 11.1371 3 11 6 -6 140.408 12.9367 1 -11 6 6 156.811 11.5231 2 11 -6 6 133.706 12.6878 3 11 6 6 131.860 12.8574 1 -11 -6 6 101.113 11.7158 3 11 -6 -6 115.850 12.9663 3 -11 6 -6 81.9272 12.7703 4 -11 6 -6 96.1873 13.9277 2 11 6 6 99.3812 11.3738 1 -11 -6 6 95.8914 13.8973 4 11 -6 -6 91.8111 12.7017 4 11 6 6 102.303 12.5411 3 12 -6 6 15.5133 5.67201 2 12 6 -6 9.00633 5.19761 3 -12 -6 -6 18.2050 8.22375 4 12 6 -6 -1.7573 5.24633 1 -12 6 6 11.8829 7.25901 4 -12 6 6 18.9967 6.93949 2 12 -6 6 13.2900 6.33331 3 12 -6 -6 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39.9505 4 3 -2 9 840.311 39.4251 2 -3 2 9 835.365 39.4657 1 3 2 -9 850.546 39.8143 1 3 2 -9 884.337 39.7989 4 3 2 9 923.892 41.5615 1 3 -2 -9 940.361 39.9775 3 3 2 9 921.667 40.5471 3 -3 -2 9 921.933 39.5717 1 -3 2 -9 892.484 39.5698 3 3 -2 -9 936.190 38.6087 4 -3 -2 9 943.242 39.5725 2 -3 2 -9 925.172 39.2754 1 -3 2 -9 834.314 39.6513 2 3 -2 -9 965.518 40.9153 2 3 -2 -9 932.543 39.9899 1 -3 -2 9 954.827 40.3978 4 3 2 9 893.321 38.7540 4 3 2 9 911.847 39.6902 2 -3 2 -9 918.589 40.1420 4 -4 -2 -9 1961.36 86.2712 2 -4 2 9 2084.25 86.7106 2 -4 2 9 1973.00 86.0351 1 -4 -2 -9 1920.74 85.9532 1 4 -2 9 2047.88 86.2970 3 -4 2 9 1882.48 86.8838 3 -4 2 9 2090.74 85.8398 4 4 -2 9 1987.01 85.5801 1 4 -2 9 1967.40 85.9977 2 4 2 -9 2054.64 85.6591 2 4 2 -9 1937.08 84.7090 3 4 2 -9 1992.06 88.2135 4 4 2 -9 2042.41 86.7218 1 -4 -2 -9 1962.28 85.9012 4 4 -2 9 1982.82 87.0882 4 -4 2 -9 2021.50 86.5629 2 4 2 9 2051.72 86.1392 2 4 2 9 2126.14 87.4230 3 -4 -2 9 1954.22 84.4343 3 4 -2 -9 2052.56 86.0795 2 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28.2359 5.69592 1 -7 -2 -9 15.9481 5.13709 3 -7 -2 -9 17.4382 4.60109 2 7 -2 9 12.0268 4.90175 4 -7 2 9 22.3185 5.59420 4 7 2 -9 19.1287 3.77119 2 7 2 -9 24.4318 5.61966 4 -7 2 9 23.4300 5.44635 2 -7 -2 -9 23.8561 4.76785 1 -7 2 9 20.0420 4.27119 2 7 2 9 26.7711 5.92491 4 7 2 9 21.8952 4.52583 2 7 2 9 22.3970 5.07034 1 -7 2 -9 15.2331 4.71624 2 7 2 9 23.0602 5.77173 3 -7 -2 9 30.1857 5.24286 1 7 -2 -9 19.0415 5.01029 4 -7 -2 9 26.3458 4.84163 2 -7 2 -9 19.4317 5.63261 4 7 -2 -9 18.6940 4.91502 3 -7 2 -9 15.6636 5.13694 3 -7 -2 9 23.3454 4.31717 3 -7 -2 9 12.5809 8.98800 4 7 -2 -9 25.6252 5.26931 1 8 -2 9 603.517 27.7473 2 -8 -2 -9 586.406 29.8274 4 -8 2 9 593.029 29.6734 4 -8 2 9 569.864 27.9407 3 -8 2 9 573.358 28.5323 2 8 2 -9 614.454 28.9016 1 -8 2 9 534.443 26.8862 2 8 2 -9 591.463 27.4319 3 -8 2 9 591.310 28.7931 1 -8 -2 -9 541.867 29.8821 3 -8 -2 -9 554.986 27.1655 1 8 -2 9 614.455 29.2353 3 8 2 -9 567.245 29.5400 4 8 -2 9 572.691 29.9727 4 8 -2 -9 595.437 29.2711 4 -8 -2 9 533.642 27.2515 3 8 2 9 586.615 29.6169 3 8 -2 -9 580.028 28.0149 1 8 2 9 570.002 26.9038 2 8 2 9 561.072 29.2671 4 -8 2 -9 583.410 29.7608 3 8 -2 -9 586.358 28.6849 3 -8 -2 9 592.934 27.9348 1 -8 -2 9 592.130 27.4143 2 -8 -2 9 562.527 26.1455 2 8 2 9 593.326 28.1947 1 -8 2 -9 564.804 30.0029 4 -8 -2 9 610.572 30.5725 4 -8 2 -9 560.820 28.4936 2 -9 -2 -9 25.7751 6.78932 3 9 -2 9 23.4989 5.02466 2 9 2 -9 25.5862 5.12914 3 -9 -2 -9 31.1710 5.83487 2 -9 2 9 30.3283 5.22714 1 -9 -2 -9 26.8694 5.35352 1 -9 2 9 27.8567 6.16730 2 9 -2 9 28.7094 6.78702 3 -9 -2 -9 26.2236 7.09465 4 -9 2 9 32.7675 4.93817 2 9 2 -9 37.3761 7.13778 4 -9 2 9 34.3125 7.17479 4 -9 2 9 38.9181 6.50853 3 9 2 -9 24.6719 5.95484 1 9 -2 -9 24.2703 5.94554 3 -9 2 -9 24.9554 7.25858 4 -9 -2 9 24.7964 7.11977 4 9 2 9 22.0707 6.10626 4 9 -2 -9 19.2531 5.92958 4 -9 2 -9 19.9104 5.49835 2 -9 -2 9 25.6049 5.45581 3 -9 -2 9 41.3569 6.24168 1 9 -2 -9 33.5243 6.04038 1 9 2 9 27.1392 4.87350 2 9 2 9 27.0960 6.63074 3 9 2 9 27.5180 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31.9190 3 -2 3 -10 683.789 31.7874 4 2 3 10 676.427 31.5817 1 -2 3 -10 697.030 30.9542 1 -2 3 -10 711.104 30.5288 3 2 -3 -10 695.923 31.5484 1 -2 -3 10 655.556 30.8762 1 2 -3 -10 674.154 31.2037 2 -2 -3 10 712.731 31.1071 2 2 -3 -10 672.628 31.7413 3 2 3 10 660.441 31.3441 2 2 3 10 681.690 32.1398 3 -2 -3 10 736.233 32.2297 4 -2 3 -10 659.743 31.2491 2 3 3 -10 305.288 15.0987 2 -3 -3 -10 260.793 13.9789 4 3 -3 10 267.541 15.2941 2 3 -3 10 288.423 16.1695 4 3 -3 10 278.924 14.7266 3 3 3 -10 285.492 15.8207 1 -3 3 10 277.783 15.5100 1 3 3 -10 276.183 15.7189 4 3 -3 10 286.454 14.6814 1 -3 -3 -10 286.369 15.4946 1 -3 3 10 286.418 15.9791 2 -3 3 10 257.184 15.0064 3 -3 -3 -10 283.362 17.9411 2 -3 3 -10 262.441 15.8153 4 3 3 10 269.957 15.6386 1 3 3 10 271.106 15.3563 2 3 -3 -10 261.056 15.7072 3 -3 -3 10 295.894 15.2159 2 -3 3 -10 279.563 14.8076 1 3 3 10 254.796 13.7508 4 3 3 10 279.648 16.3896 3 -3 -3 10 276.289 16.1956 4 -3 3 -10 272.165 14.9283 3 3 -3 -10 270.853 15.3861 1 4 3 -10 584.501 28.3096 1 -4 -3 -10 595.555 27.7938 1 -4 -3 -10 565.020 29.1294 3 4 -3 10 561.705 27.6041 2 -4 -3 -10 591.491 27.2895 4 -4 3 10 586.573 27.7046 1 4 -3 10 596.534 27.6023 3 -4 3 10 607.894 26.8813 4 4 3 -10 603.094 28.5351 4 4 -3 10 612.801 26.9919 1 -4 3 10 605.924 28.5063 2 4 3 -10 606.454 27.2008 2 -4 3 10 647.291 32.9636 3 4 3 10 557.089 26.8745 4 4 3 10 573.748 27.6922 2 4 -3 -10 595.254 26.7282 4 -4 3 -10 578.912 26.9433 1 4 -3 -10 569.152 27.9095 1 -4 -3 10 551.569 27.5317 1 -4 3 -10 543.390 27.6666 3 4 3 10 602.659 29.6888 1 -4 3 -10 554.648 28.5214 4 4 3 10 591.120 29.0385 3 4 -3 -10 528.121 27.9316 3 -4 3 -10 552.363 28.0657 2 -4 -3 10 607.555 29.0903 4 -4 -3 10 606.466 27.5015 2 4 -3 -10 561.302 27.5428 2 5 -3 10 633.736 29.1008 2 -5 -3 -10 585.046 29.1781 2 -5 -3 -10 629.024 29.0345 1 -5 -3 -10 579.243 30.6665 3 -5 3 10 630.562 29.8780 2 5 3 -10 618.851 29.7388 1 5 -3 10 640.784 30.6296 4 -5 3 10 608.928 28.9422 3 5 -3 10 633.306 29.3674 3 -5 -3 -10 595.221 29.1172 4 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8.47879 3 6 -3 -10 92.0680 8.30122 1 6 -3 -10 66.2088 7.10761 2 -6 3 -10 74.3516 8.15122 3 -6 3 -10 83.0955 8.76932 2 6 3 10 76.2897 7.63473 2 -6 3 -10 53.6766 9.23021 4 -6 -3 10 70.9502 7.35569 2 6 -3 -10 78.3961 8.11802 3 6 3 10 78.7350 8.36438 4 6 3 10 75.7377 8.03544 1 6 -3 -10 88.5142 8.00442 4 -6 -3 10 74.9813 9.30996 4 -7 -3 -10 158.249 10.7184 1 7 3 -10 160.786 9.61054 3 7 3 -10 167.185 12.1952 4 7 3 -10 156.865 11.5796 1 7 -3 10 169.892 11.0086 2 7 -3 10 167.628 12.6038 4 7 -3 10 142.490 11.3791 3 -7 -3 -10 140.524 12.2889 3 -7 3 10 170.474 10.5565 2 -7 3 10 161.550 11.5437 4 -7 -3 -10 145.857 11.9018 4 -7 -3 -10 162.117 11.0413 2 -7 3 10 162.020 10.9209 3 7 -3 -10 148.433 11.0714 4 7 3 10 136.397 10.9055 1 7 -3 -10 140.387 10.7191 1 -7 -3 10 161.254 12.9273 4 -7 3 -10 145.465 12.3738 4 7 3 10 137.610 10.2054 2 -7 3 -10 135.761 11.5387 3 -7 -3 10 144.161 9.71380 3 7 3 10 151.429 11.3871 4 7 3 10 142.242 12.2178 3 7 -3 -10 146.258 11.3701 3 -7 -3 10 162.483 11.0262 1 -7 3 -10 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1834.40 83.7942 3 -2 5 10 1916.43 83.0041 2 -2 -5 -10 1886.15 82.4824 1 -2 5 10 1880.25 83.0509 3 2 -5 10 1916.83 81.4202 1 2 5 -10 1976.13 84.1877 4 -2 5 10 1971.82 84.1360 3 2 5 -10 1873.83 82.5893 1 -2 5 10 1803.09 82.4510 1 2 -5 10 1863.19 80.8382 3 2 -5 10 1948.51 82.1765 2 -2 -5 -10 1862.02 82.2353 2 2 5 -10 1883.92 81.9293 2 -2 5 -10 1916.93 81.9164 1 2 5 10 1865.71 82.9000 1 2 -5 -10 1920.34 83.6172 3 2 -5 -10 1962.47 82.5228 1 -2 5 -10 1949.30 81.2776 3 2 -5 -10 1914.17 82.3930 2 2 5 10 1983.98 84.1350 3 -2 -5 10 2027.27 84.2763 4 -2 5 -10 1999.73 84.0903 4 -2 -5 10 1964.52 81.7435 2 -2 -5 10 1909.62 82.1175 1 -2 5 -10 1923.09 82.6432 2 -2 5 -10 1989.59 84.1043 4 2 5 10 1905.35 82.5573 2 3 -5 10 791.111 35.3565 2 -3 5 10 785.597 35.6867 1 3 5 -10 790.004 36.8769 4 -3 5 10 763.687 36.1689 2 -3 -5 -10 767.821 35.3974 2 -3 -5 -10 775.346 34.3441 4 -3 5 10 775.874 36.0594 3 -3 -5 -10 777.506 35.6359 1 3 5 -10 824.361 35.1067 2 3 -5 10 804.326 37.3606 4 -3 -5 -10 811.309 37.4082 3 3 -5 10 802.641 34.5451 3 3 5 -10 798.698 36.0895 1 3 -5 10 786.738 34.3126 1 -3 5 -10 735.747 35.7020 2 3 5 10 734.123 36.0165 1 3 -5 -10 745.709 36.5212 3 3 5 10 782.953 37.2758 3 -3 5 -10 753.175 36.8944 4 -3 -5 10 762.377 34.6242 2 3 5 10 722.709 33.9656 4 -3 5 -10 725.944 34.6279 1 3 5 10 753.234 35.4814 2 3 -5 -10 745.339 35.4249 2 3 -5 -10 781.233 35.5737 1 -3 -5 10 791.328 37.4214 4 -3 5 -10 769.714 34.9972 3 -3 -5 10 731.202 35.2096 1 4 -5 10 117.471 10.3871 4 -4 5 10 123.388 9.62573 3 4 5 -10 120.561 8.69821 2 -4 -5 -10 105.022 10.6037 3 -4 5 10 114.037 10.1593 2 -4 -5 -10 110.055 9.41987 1 -4 -5 -10 108.655 8.58535 4 4 5 -10 129.258 10.5289 4 4 5 -10 117.791 10.0340 1 4 -5 10 109.690 7.79675 1 4 -5 10 109.614 8.76631 3 -4 5 10 120.413 9.42335 1 -4 5 10 119.368 8.38605 4 4 -5 10 106.655 9.28720 2 -4 -5 -10 112.684 9.44485 2 4 -5 -10 118.848 9.25445 1 -4 5 -10 127.359 9.35253 3 4 -5 -10 111.227 10.2426 3 4 5 10 118.781 9.41802 2 -4 5 -10 95.0670 9.47084 2 4 5 10 106.564 9.56594 1 4 -5 -10 92.2818 8.94738 2 4 -5 -10 104.420 7.90912 4 -4 -5 10 116.524 8.66824 2 -4 -5 10 131.591 11.5480 4 -4 5 -10 124.184 10.7162 4 -4 5 -10 107.820 8.29869 1 4 5 10 113.121 8.58519 4 -4 -5 10 103.218 9.12791 1 4 5 10 123.158 10.8905 3 5 -5 10 705.640 36.1730 4 5 -5 10 764.793 34.2135 2 -5 5 10 711.395 33.5754 4 -5 -5 -10 756.365 34.4146 4 -5 -5 -10 696.824 35.8874 1 -5 -5 -10 652.281 33.8719 2 -5 -5 -10 688.669 36.0347 3 5 -5 10 771.648 34.1573 3 5 5 -10 726.395 35.7084 4 -5 5 10 734.705 35.3100 2 5 5 -10 716.933 34.9522 1 -5 5 10 751.480 34.7771 3 -5 5 10 718.078 33.9106 1 -5 5 -10 745.237 34.9863 2 5 -5 -10 812.844 37.6008 3 5 5 10 745.037 35.1422 1 5 -5 -10 766.067 34.2571 1 5 5 10 740.330 36.0970 3 5 5 10 736.083 33.8867 2 5 -5 -10 758.572 34.2820 2 -5 5 -10 713.634 34.3656 3 -5 -5 10 734.025 34.3557 1 5 -5 -10 756.269 33.8323 4 -5 -5 10 755.180 42.6227 4 5 5 10 719.013 33.8994 4 -5 5 -10 771.353 36.4838 4 -6 -5 -10 42.1464 7.49777 3 -6 5 10 55.9618 7.01002 4 -6 -5 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28.2760 1 -1 12 -14 556.408 28.8891 1 -1 -12 14 499.114 27.9517 1 -1 -12 14 585.519 32.6802 4 -2 -12 -14 20.1703 6.80857 1 2 12 -14 33.7704 7.21464 2 -2 -12 -14 27.8968 6.79508 2 2 12 -14 34.1747 7.73364 1 -2 12 14 25.7624 8.38166 3 -2 12 14 35.2898 8.33438 2 2 -12 14 32.3514 7.01567 2 -2 12 14 33.8818 7.56506 1 2 -12 14 32.0679 6.34188 1 -2 12 -14 44.2171 8.02014 1 2 12 14 27.9323 8.48622 3 2 12 14 27.2384 7.27022 2 -2 -12 14 26.9086 8.24965 4 2 -12 -14 35.7338 6.97860 1 -2 -12 14 41.2734 8.94683 1 -2 12 -14 39.8504 9.77184 4 -2 -12 14 40.0232 6.91394 2 3 -12 14 43.0075 6.94874 1 -3 -12 -14 49.9970 8.13902 1 3 12 -14 45.0388 7.84543 2 3 -12 14 59.8836 8.95520 2 -3 12 14 37.6987 9.59122 3 -3 12 14 36.7036 8.27664 2 -3 12 14 27.5899 7.09448 1 3 -12 14 44.2230 6.48847 3 3 12 -14 38.1475 8.26764 1 3 12 14 54.3319 9.07481 2 3 -12 -14 36.3240 7.32389 1 -3 12 -14 44.4436 9.73198 4 -3 12 -14 47.5416 6.93912 3 3 12 14 35.1479 9.40875 3 -3 -12 14 35.5028 9.82690 4 -3 12 -14 55.5922 8.40928 1 -3 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138.092 13.6136 4 6 -6 -15 131.389 9.57803 4 6 6 15 143.414 13.2702 3 6 -6 -15 132.778 11.5810 1 -6 6 -15 137.397 10.2300 1 -6 6 -15 122.886 11.5286 3 6 6 15 137.594 11.6584 2 -6 6 -15 133.829 12.8203 4 6 6 15 115.612 9.98617 4 -6 -6 15 137.783 11.5734 1 -6 -6 15 133.824 10.8211 2 6 -6 -15 146.841 12.7920 3 6 6 15 138.052 12.2757 1 -7 -6 -15 169.315 13.5964 4 -7 6 15 188.496 14.0801 3 7 6 -15 181.960 15.1517 1 7 -6 15 182.819 13.7287 3 7 -6 15 201.803 16.2598 4 -7 -6 -15 163.959 15.7303 3 7 6 -15 182.913 14.8931 4 -7 6 15 206.160 13.8586 1 -7 -6 -15 206.829 14.4298 1 -7 6 15 183.002 15.5055 2 -7 -6 -15 185.485 14.2266 2 -7 6 15 194.770 13.8066 2 7 -6 15 170.476 13.7839 2 -7 6 15 175.908 12.9282 4 7 6 -15 186.067 12.5751 2 7 6 15 214.637 14.1980 2 7 6 15 165.881 13.0760 4 7 -6 -15 218.954 15.7885 3 -7 6 -15 187.043 15.1535 2 -7 -6 15 212.375 13.2995 2 7 6 15 170.591 15.4876 3 -7 6 -15 197.305 15.7474 4 -7 -6 15 217.733 17.2801 4 7 6 15 180.938 14.7176 1 -7 -6 15 187.324 14.1556 1 7 -6 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45.6317 12.1085 1 1 0 37 30.1554 9.66802 3 -2 0 37 -10.186 7.34267 3 -2 0 -37 -6.9054 7.70212 1 -2 0 37 -6.8210 14.6913 2 2 0 37 -0.1523 7.37244 3 -3 0 37 2.33661 7.30548 3 3 0 37 1.32942 8.59534 2 -3 0 37 2.11400 16.5158 2 3 0 37 6.69852 8.51120 3 -3 0 -37 -1.6423 8.71425 1 3 0 -37 -0.7070 8.69370 1 -4 0 37 24.9999 9.10327 3 4 0 -37 37.7332 11.5405 1 4 0 37 20.0105 9.07749 3 -4 0 -37 38.8859 12.5619 1 4 0 37 20.8993 10.0372 2 5 0 37 -8.2891 8.10701 2 5 0 -37 15.8093 10.5454 1 -5 0 37 0.73065 9.72956 2 5 0 37 -0.2045 8.05976 3 -5 0 37 -3.6889 6.92325 3 0 -1 37 -12.020 7.26804 3 0 -1 37 -4.9343 10.3645 2 0 1 37 1.88700 7.56973 3 0 -1 -37 2.61525 9.97619 1 0 1 -37 0.53384 8.09968 1 1 -1 37 -0.0569 7.81343 3 -1 1 37 8.56382 8.35768 3 1 1 -37 22.7174 13.6723 1 -1 1 37 11.3663 12.1582 2 -1 -1 -37 14.1362 9.53815 1 -1 -1 37 9.07240 8.21641 3 1 1 37 5.14257 8.19227 3 -1 1 -37 18.2832 9.76466 1 -1 -1 37 36.9264 12.3814 2 -2 1 37 9.28302 8.44845 3 -2 -1 -37 2.28653 9.81877 1 2 -1 37 1.69559 7.30738 3 -2 -1 37 -1.9274 6.87300 3 -2 1 -37 -1.0862 7.71665 1 -2 -1 37 1.14592 9.52423 2 2 -1 -37 2.04108 11.0053 1 2 1 37 2.08825 7.85055 3 3 -1 37 15.3322 8.87666 3 -3 -1 -37 22.7953 12.5484 1 3 1 -37 24.9735 10.8690 1 -3 1 37 26.6551 9.99262 3 3 -1 37 11.0629 9.86088 2 3 -1 -37 35.1373 11.5453 1 -3 -1 37 23.4376 8.57740 3 -3 1 -37 36.0555 11.4149 1 -3 -1 37 31.8234 14.4225 2 3 1 37 16.4322 9.26566 3 3 1 37 28.6678 11.5346 2 -4 1 37 1.20271 7.57793 3 4 -1 37 -11.851 8.39740 2 4 1 -37 0.77208 7.85692 1 -4 1 37 11.9301 11.4501 2 4 -1 37 -14.364 6.36601 3 -4 -1 37 2.13392 7.49340 3 4 -1 -37 0.66860 8.65024 1 -4 1 -37 -2.5380 8.44995 1 4 1 37 -8.6830 7.08610 3 4 1 37 -2.6597 8.18345 2 -5 1 37 5.84557 8.45703 3 5 -1 37 -8.4403 6.88772 3 5 1 -37 13.7336 9.66115 1 -5 1 37 4.66808 9.65059 2 5 -1 37 12.7687 10.1580 2 5 1 37 3.98595 9.08576 2 5 -1 -37 4.22263 9.09135 1 -5 1 -37 8.92267 9.26859 1 -5 -1 37 5.43265 7.43826 3 5 1 37 1.34240 8.63019 3 0 2 37 73.5920 13.4930 3 0 -2 37 75.0339 12.0289 3 0 2 -37 95.3557 16.3073 1 -1 2 37 27.5785 10.1022 3 1 -2 37 39.0073 10.0844 3 1 2 -37 45.7874 14.6437 1 -1 -2 37 25.6363 8.52385 3 -1 -2 37 42.3046 13.1369 2 -1 2 -37 33.3528 11.4994 1 1 2 37 29.5102 10.3123 3 2 -2 37 35.2207 9.72797 3 2 -2 37 8.12386 10.7587 2 2 2 -37 18.1157 13.0823 1 -2 2 37 20.9208 9.27494 3 2 -2 -37 27.3154 13.6048 1 2 2 37 14.2806 9.25236 3 -2 -2 37 32.1548 11.9994 2 -2 2 -37 22.7693 10.3259 1 2 2 37 14.8287 11.3430 2 -2 -2 37 37.1999 9.29065 3 -3 2 37 0.34374 7.48020 3 3 -2 37 -3.6383 6.98940 3 3 2 -37 0.06862 8.48195 1 -3 2 37 6.88431 11.0967 2 3 -2 37 3.51022 8.98502 2 -3 -2 37 0.09069 6.54397 3 -3 2 -37 7.29464 8.88737 1 3 -2 -37 14.2930 9.84039 1 3 2 37 0.20025 8.23535 3 3 2 37 -0.7395 9.07310 2 -3 -2 37 -0.0121 9.44065 2 -4 -2 -37 3.82353 10.1553 1 4 -2 37 3.58824 7.57476 3 4 2 -37 15.2297 10.3680 1 4 -2 37 12.0212 9.51422 2 -4 2 37 3.88484 8.27046 3 -4 2 37 7.15774 9.34341 2 4 -2 -37 2.08845 8.41195 1 4 2 37 -5.8697 8.35252 2 4 2 37 2.98786 8.45164 3 -4 -2 37 -6.5820 5.92689 3 -4 2 -37 2.61626 8.57154 1 -5 -2 -37 10.4944 9.60770 1 -5 2 37 26.1398 10.6655 3 -5 2 37 14.5826 11.5005 2 5 -2 37 -0.7995 8.99705 2 5 -2 37 0.56662 7.64324 3 5 2 -37 7.58003 8.63942 1 5 -2 -37 -1.0233 8.11811 1 -5 2 -37 -4.7487 6.44863 4 5 2 37 12.8918 9.18592 3 -5 2 -37 15.4063 10.0584 1 5 2 37 -4.3727 9.85312 2 0 3 37 4.90337 8.20059 3 0 -3 -37 2.98131 9.39953 1 0 3 37 7.48942 11.1051 2 0 3 -37 8.40946 10.0010 1 0 -3 37 1.16690 6.71368 3 -1 3 37 29.1343 10.3322 3 -1 -3 -37 36.9612 17.4621 1 -1 3 37 30.3538 12.6138 2 1 -3 37 30.0772 9.39024 3 -1 3 -37 37.9745 8.42036 4 -1 3 -37 22.5072 10.8384 1 -1 -3 37 37.3515 13.4009 2 1 3 37 24.0660 9.92907 3 -1 -3 37 30.0810 8.24597 3 1 -3 -37 15.3731 9.93508 1 1 3 37 11.2001 11.3531 2 -2 -3 -37 10.0418 9.82831 1 2 3 -37 3.05805 8.78020 1 2 -3 37 4.00521 6.78295 3 -2 3 37 8.36137 9.66035 2 2 -3 37 8.21496 10.1652 2 -2 3 37 2.67057 8.46152 3 2 3 37 4.00141 8.85127 3 -2 3 -37 -4.4454 7.87057 1 -2 -3 37 -8.2890 6.97098 3 -2 3 -37 3.04315 5.84034 4 2 -3 -37 8.58574 9.23138 1 2 3 37 -4.0798 8.85375 2 -2 -3 37 -9.2753 8.63499 2 3 -3 37 11.7982 7.83925 3 -3 -3 -37 7.27935 9.28519 1 -3 3 37 19.0201 10.1519 3 3 3 -37 28.3085 7.99752 4 3 3 -37 29.5394 11.6955 1 -3 3 37 19.7444 10.1444 2 3 -3 37 12.5459 9.53299 2 -3 -3 37 17.5555 12.3990 2 3 3 37 -0.8878 8.94970 2 -3 3 -37 16.2524 7.15748 4 -3 3 -37 23.6838 10.2126 1 3 -3 -37 7.53744 9.19595 1 3 3 37 7.64121 8.59782 3 4 -3 37 3.96385 8.91773 2 4 3 -37 2.44265 7.96906 1 -4 3 37 11.5648 10.3483 2 4 -3 37 1.24756 7.22429 3 -4 -3 -37 -4.9199 8.36104 1 -4 3 37 -4.1020 7.50982 3 4 3 37 5.39667 9.38042 2 -4 3 -37 9.40035 6.98459 4 4 3 37 7.61442 9.11893 3 4 -3 -37 14.4258 9.54776 1 -4 3 -37 10.6150 9.10715 1 -4 -3 37 8.96447 11.7822 2 5 3 -37 19.5733 10.6582 1 5 3 -37 6.33618 7.45741 4 -5 3 37 2.12085 9.09835 3 -5 -3 -37 5.71928 9.95795 1 -5 3 -37 17.9692 10.1600 1 5 -3 -37 8.20814 9.85247 1 -5 3 -37 14.1894 8.18202 4 0 4 37 37.0516 11.8688 2 0 -4 37 7.01765 6.62769 3 0 4 37 -8.7376 7.11632 3 0 4 -37 3.29075 6.63719 4 0 -4 -37 15.6616 9.72221 1 -1 -4 -37 12.1727 9.59275 1 1 -4 37 7.77798 6.75782 3 -1 4 37 -2.6817 8.80170 2 -1 4 37 0.80558 7.60224 3 1 4 -37 2.75487 6.69849 4 1 -4 37 6.38320 11.7082 2 -1 4 -37 2.56723 6.49646 4 1 -4 -37 21.8756 10.2277 1 1 4 37 11.4995 10.1457 2 -1 4 -37 13.0100 10.6267 1 1 4 37 22.5710 10.0497 3 -2 4 37 20.3956 10.8834 2 -2 4 37 10.3649 8.86117 3 2 -4 37 18.0959 9.64156 2 2 4 -37 4.96706 6.52430 4 2 -4 37 5.79192 7.09018 3 -2 -4 -37 21.7329 10.0674 1 2 4 -37 8.36308 9.32791 1 -2 4 -37 23.5979 10.6752 1 2 -4 -37 8.57133 9.90565 1 2 4 37 12.1536 9.62523 2 -2 4 -37 10.0515 7.21464 4 2 4 37 10.4693 9.25258 3 -3 -4 -37 2.08467 9.21908 1 3 4 -37 15.2563 10.9245 1 3 -4 37 8.72615 10.1286 2 -3 4 37 -5.7416 7.76932 2 -3 4 37 6.05382 9.16984 3 3 4 -37 6.53264 7.35580 4 -3 -4 37 21.8336 13.1773 2 -3 4 -37 20.7528 9.81969 1 3 -4 -37 -4.0919 7.66730 1 3 4 37 3.59950 9.16068 3 3 4 37 10.4287 9.28280 2 -3 4 -37 8.40761 7.02729 4 4 4 -37 15.3942 8.42819 4 4 4 -37 11.0432 9.71509 1 4 -4 37 12.2504 7.74760 3 -4 -4 -37 6.65931 9.38441 1 4 -4 37 13.1570 9.87772 2 -4 4 37 13.4910 9.04683 3 -4 4 37 4.84776 9.00346 2 4 4 37 23.1049 10.2075 3 -4 4 -37 15.4694 7.71945 4 4 4 37 19.6865 10.7951 2 -4 4 -37 -0.2277 8.14864 1 4 -4 -37 13.9232 9.56330 1 0 5 37 -0.7868 8.34321 3 0 5 37 0.98366 8.84560 2 0 -5 37 -13.157 7.71195 2 0 5 -37 -9.5614 6.01369 4 0 -5 -37 -11.530 7.69471 1 -1 5 37 2.19885 8.46609 2 -1 -5 -37 5.22023 8.44363 1 -1 5 37 15.4198 9.51995 3 1 -5 37 6.22568 9.30121 2 1 -5 37 10.8485 6.87400 3 1 5 -37 15.3073 9.47525 1 1 5 -37 14.9592 8.11602 4 -1 5 -37 2.98504 7.20344 4 1 -5 -37 4.96959 9.10425 1 1 5 37 1.08508 8.69672 2 1 5 37 13.0712 9.59770 3 2 -5 37 6.62431 8.79102 2 -2 5 37 5.09442 9.30737 3 2 5 -37 9.54899 8.75985 1 -2 5 37 18.2497 10.7973 2 -2 -5 -37 -4.4629 7.71930 1 2 5 -37 15.3277 8.43596 4 2 -5 37 0.26378 6.09090 3 2 -5 -37 -6.9991 7.63828 1 -2 5 -37 3.28794 7.25554 4 2 5 37 30.5159 11.8926 2 2 5 37 -2.5717 8.64710 3 -2 5 -37 2.73864 8.71264 1 -3 5 37 -2.9676 8.30475 3 -3 5 37 -0.3577 7.74022 2 -3 -5 -37 -2.5700 8.05268 1 3 -5 37 -0.8538 9.57197 2 3 5 -37 6.44432 8.72639 1 3 5 -37 0.18573 6.61657 4 3 -5 37 2.65432 6.47503 3 3 5 37 4.53578 8.86415 3 3 -5 -37 2.26214 8.80527 1 -3 5 -37 -3.4811 6.87998 4 -3 5 -37 -3.3117 8.07809 1 3 5 37 -0.7440 9.13298 2 0 6 -37 15.5055 9.36869 1 0 6 37 29.8283 11.7331 2 0 -6 37 26.1100 11.6618 2 0 6 37 26.7764 10.3939 3 0 6 -37 29.8904 10.1103 4 0 -6 -37 20.4712 9.92520 1 -1 6 37 -7.9384 7.71688 2 1 6 -37 16.7194 10.1154 1 -1 6 37 7.21454 9.33860 3 1 -6 37 7.96413 10.8896 2 -1 -6 -37 7.09337 9.11491 1 1 6 -37 -3.8336 7.38042 4 1 6 37 17.3271 10.8210 3 1 6 37 2.35003 8.98895 2 1 -6 -37 12.0969 9.07908 1 -1 -6 37 11.1452 10.8285 2 -1 6 -37 -1.2035 7.33321 4 2 -6 37 10.6338 10.2260 2 2 6 -37 -3.3013 7.56247 4 -2 -6 -37 4.16902 9.18570 1 -2 6 37 -4.4781 8.05703 2 -2 6 37 -8.7862 7.94606 3 2 6 -37 5.18386 8.69360 1 2 -6 37 5.26979 6.67790 3 2 6 37 -9.0799 8.59673 2 -2 -6 37 -1.5198 11.6494 2 -2 6 -37 2.94408 7.15421 4 2 6 37 8.02405 9.67263 3 2 -6 -37 5.53828 9.12986 1 0 0 38 27.2265 10.9493 2 0 0 -38 20.5593 10.1969 1 0 0 38 18.5349 9.14955 3 -1 0 -38 -3.4298 7.74124 1 1 0 38 2.96555 9.21040 2 1 0 38 -2.6578 7.53752 3 1 0 -38 7.57753 8.63171 1 -1 0 38 -11.015 8.35038 2 -1 0 38 -1.6698 7.12279 3 -2 0 38 -18.373 7.66825 2 2 0 38 8.86581 9.53175 2 2 0 38 -8.1893 6.85856 3 -2 0 -38 -3.1788 8.13212 1 -2 0 38 -5.6199 7.14686 3 2 0 -38 9.40811 9.17943 1 3 0 38 -6.8187 7.21704 3 3 0 38 1.20875 9.17725 2 3 0 -38 1.72431 9.00140 1 -3 0 38 11.3568 10.8790 2 -3 0 -38 3.38593 9.20843 1 -3 0 38 4.61009 9.54120 3 0 -1 38 14.9738 10.3714 2 0 1 38 0.63447 7.67982 3 0 1 -38 -0.1892 8.51816 1 0 -1 -38 -4.2108 7.73049 1 0 1 38 -2.7604 8.78740 2 0 -1 38 -2.7721 7.05985 3 1 -1 38 -0.4905 8.74312 2 1 1 -38 -5.9050 7.72801 1 -1 1 38 -11.132 7.44008 2 -1 -1 -38 6.58792 9.31624 1 1 -1 38 -1.3361 7.31756 3 -1 1 38 -4.3139 7.29157 3 -1 1 -38 13.0913 10.1506 1 -1 -1 38 -15.436 7.66061 2 1 1 38 -4.4506 7.20356 3 1 -1 -38 11.9785 9.58236 1 1 1 38 -1.8626 8.14918 2 -1 -1 38 -12.540 10.9796 3 -2 1 38 -6.2095 7.25459 3 2 1 -38 3.20660 9.18995 1 -2 -1 -38 17.1496 10.0241 1 2 -1 38 -4.3882 8.57825 2 -2 1 38 -1.4762 8.49801 2 2 -1 38 -4.9278 7.33283 3 2 -1 -38 0.12215 7.84674 1 -2 1 -38 8.70621 9.67344 1 -2 -1 38 2.59583 7.43249 3 2 1 38 0.25193 8.25096 3 -2 -1 38 -6.3930 7.85147 2 2 1 38 -8.7804 8.05325 2 -3 -1 -38 0.83111 8.44218 1 -3 1 38 9.80610 8.64827 3 -3 1 38 17.0846 10.5429 2 3 1 -38 8.08773 9.68509 1 3 -1 38 11.6086 8.40866 3 3 -1 38 1.19850 8.99725 2 -3 -1 38 -3.2657 6.79196 3 3 1 38 1.38287 8.43185 3 -3 -1 38 3.47288 9.07124 2 3 -1 -38 20.6068 10.9696 1 3 1 38 -7.0117 8.40957 2 -3 1 -38 -2.7870 8.30988 1 0 2 38 14.2363 10.1808 2 0 2 -38 29.2144 11.3168 1 0 -2 -38 30.9823 11.3071 1 0 2 38 12.3371 8.82367 3 0 -2 38 24.2779 9.29211 3 0 -2 38 15.2948 10.1541 2 1 -2 38 9.86721 8.58393 3 -1 2 38 9.59950 9.55065 2 1 2 -38 30.2034 11.1533 1 -1 2 38 1.89500 8.52289 3 -1 -2 -38 8.88293 9.76260 1 1 -2 38 14.1016 11.0049 2 1 -2 -38 6.47398 8.31153 1 -1 -2 38 -1.1975 6.90500 3 1 2 38 -4.2166 7.72108 2 1 2 38 9.28834 9.41212 3 -1 2 -38 22.3812 10.3668 1 -1 -2 38 13.1936 10.7268 2 -2 -2 -38 -5.5292 8.72508 1 2 -2 38 -5.8858 8.63454 2 -2 2 38 8.88246 10.0267 2 2 2 -38 4.16254 9.14716 1 2 -2 38 5.78022 7.70410 3 -2 2 38 2.69808 8.48730 3 2 2 38 6.63124 9.75918 2 -2 -2 38 0.77395 9.22159 2 -2 -2 38 1.50058 7.11007 3 2 -2 -38 2.36942 7.85627 1 2 2 38 7.36025 8.71134 3 -2 2 -38 4.66413 8.94777 1 -3 -2 -38 18.5874 10.4312 1 -3 2 38 28.1802 9.97527 3 3 -2 38 30.7828 11.4854 2 3 2 -38 46.5499 13.3281 1 -3 2 38 5.66746 9.75440 2 3 -2 38 14.6948 8.51366 3 -3 -2 38 19.1622 10.7944 2 3 2 38 25.8445 10.8082 2 -3 2 -38 15.2680 10.0267 1 3 -2 -38 22.2666 10.8149 1 -3 -2 38 17.5974 8.38836 3 3 2 38 16.4495 9.71327 3 0 -3 -38 -8.5747 7.66930 1 0 3 -38 1.73977 7.94096 1 0 3 38 -16.469 6.79876 3 0 -3 38 -2.1973 6.61585 3 0 -3 38 -6.0181 9.38932 2 0 3 38 -9.3786 7.93583 2 1 -3 38 9.86769 7.85974 3 1 3 -38 23.0481 11.7442 1 -1 -3 -38 0.01303 8.43885 1 -1 3 38 -9.8359 7.83825 2 1 -3 38 -4.9752 9.24154 2 -1 3 38 -5.3185 8.02399 3 1 3 38 0.60872 8.44721 3 -1 3 -38 9.58236 9.35811 1 1 3 38 5.45126 9.51130 2 1 -3 -38 10.5466 9.84792 1 -1 -3 38 11.8135 10.4297 2 -1 -3 38 0.28270 6.96625 3 2 -3 38 27.4591 9.20003 3 -2 3 38 26.4987 11.2094 2 -2 -3 -38 31.6372 11.5745 1 2 3 -38 21.2433 10.4070 1 2 -3 38 11.1597 9.59505 2 -2 3 38 7.05689 8.70477 3 2 -3 -38 29.3406 11.0919 1 -2 3 -38 38.4868 12.3673 1 -2 3 -38 17.7655 7.25775 4 -2 -3 38 26.8620 11.7128 2 2 3 38 18.0303 9.83270 3 2 3 38 24.0399 10.8438 2 0 4 -38 28.4259 11.3600 1 0 -4 -38 29.1238 11.4677 1 0 -4 38 40.2604 12.4153 2 0 -4 38 11.5664 7.45578 3 0 4 -38 31.9295 8.64171 4 0 4 38 2.97555 9.43380 3 0 4 38 30.2151 11.8761 2 -1 4 38 8.13512 9.79007 2 1 -4 38 -11.552 5.59128 3 1 4 -38 -0.0417 6.31073 4 -1 -4 -38 3.42084 8.47505 1 1 4 -38 5.53797 8.65096 1 -1 4 38 6.32949 8.97387 3 1 -4 38 3.40820 9.20284 2 1 -4 -38 -1.7354 8.21721 1 1 4 38 8.23320 9.57542 2 1 4 38 -1.7036 8.37845 3 -1 4 -38 -6.2791 6.01713 4 -1 -4 38 -5.7928 8.75662 2 -1 4 -38 10.7738 9.49674 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6640 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71074 14.201 16.833 29.481 89.997 90.032 90.014 ) ; _shelx_hkl_checksum 41460