#------------------------------------------------------------------------------ #$Date: 2024-09-21 01:58:33 +0300 (Sat, 21 Sep 2024) $ #$Revision: 294834 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249363.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249363 loop_ _publ_author_name 'De Zitter, Elke' 'Perl, David' 'Savko, Martin' 'Paley, Daniel W.' 'Thom, Alexander J.' 'Jeangerard, Damien' 'Brewster, Aaron S.' 'Tissot, Antoine' 'Serre, Christian' 'Shepard, William' _publ_section_title ; Elucidating metal--organic framework structures using synchrotron serial crystallography ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00735B _journal_year 2024 _chemical_formula_moiety 'C25.5 H8.5 Fe4.25 O22.667' _chemical_formula_sum 'C25.5 H8.5 Fe4.25 O22.67' _chemical_formula_weight 914.85 _chemical_name_systematic MIL100(Fe) _space_group_crystal_system cubic _space_group_IT_number 227 _space_group_name_Hall '-F 4vw 2vw 3' _space_group_name_H-M_alt 'F d -3 m :2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2022-06-06 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-05-06 deposited with the CCDC. 2024-07-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 192 _cell_length_a 73.2(6) _cell_length_b 73.2(6) _cell_length_c 73.2(6) _cell_measurement_temperature 100 _cell_volume 392223(6) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection MXCuBE _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.00 _diffrn_detector 'pixel array detector' _diffrn_detector_area_resol_mean 0.075 _diffrn_detector_type 'Dectris Eiger-9M' _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device 'Kappa-geometry diffractometer' _diffrn_measurement_device_type 'MD2 microdiffractometer with MK3 mini-kappa' _diffrn_measurement_method 'omega rotation' _diffrn_radiation_collimation '0.010 mm x 0.005 mm (H*V, FWHM) KB focusing mirrors' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.729 _diffrn_reflns_av_R_equivalents 0.7031 _diffrn_reflns_av_unetI/netI 0.1592 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 54 _diffrn_reflns_limit_h_min -56 _diffrn_reflns_limit_k_max 56 _diffrn_reflns_limit_k_min -55 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_number 142408 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 16.282 _diffrn_reflns_theta_max 16.282 _diffrn_reflns_theta_min 0.494 _diffrn_source 'Synchrotron SOLEIL' _diffrn_source_type 'U24 Undulator, PROXIMA-2 Beamline' _exptl_absorpt_coefficient_mu 0.827 _exptl_crystal_colour clear _exptl_crystal_colour_lustre clear _exptl_crystal_density_diffrn 0.743 _exptl_crystal_description microcrystals _exptl_crystal_F_000 87040 _refine_diff_density_max 0.607 _refine_diff_density_min -0.414 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef 0.0000054(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 503 _refine_ls_number_reflns 4287 _refine_ls_number_restraints 420 _refine_ls_restrained_S_all 0.859 _refine_ls_R_factor_all 0.1144 _refine_ls_R_factor_gt 0.0696 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1686 _refine_ls_wR_factor_ref 0.2000 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2250 _reflns_number_total 4287 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00735b2.cif _cod_data_source_block mil100gt16_sample7_mc_sg225_unmerged_a_solventmask _cod_original_cell_volume 392384(9036) _cod_original_sg_symbol_H-M 'F d -3 m' _cod_original_formula_sum 'C25.50 H8.50 Fe4.25 O22.67' _cod_database_code 7249363 _shelx_shelxl_version_number 2018/3 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C20-C18 = C16-C18 = C16-C15 = C15-C14 = C19-C14 = C19-C20 1.39 with sigma of 0.02 C11-C10_$2 = C10_$2-C8_$2 = C9-C8_$2 = C9-C8 = C10-C8 = C11-C10 1.39 with sigma of 0.02 C20-C16 = C15-C19 2.42 with sigma of 0.02 C10_$2-C9 = C8-C11 2.42 with sigma of 0.02 C18-C15 = C14-C20 2.42 with sigma of 0.02 C16-C14 = C19-C18 2.42 with sigma of 0.02 C11-C8_$2 = C9-C10 2.42 with sigma of 0.02 C28_$1-C29 = C28-C29 = C26-C28 = C26-C27 = C26_$1-C27 = C26_$1-C28_$1 1.39 with sigma of 0.02 C10-C10_$2 = C8_$2-C8 2.42 with sigma of 0.02 C28_$1-C28 = C26-C26_$1 2.42 with sigma of 0.02 C29-C26 = C27-C28_$1 2.42 with sigma of 0.02 C28-C27 = C26_$1-C29 2.42 with sigma of 0.02 C33-C33_$3 = C32_$3-C32_$4 2.42 with sigma of 0.02 C33_$3-C33_$4 = C32_$4-C32 2.42 with sigma of 0.02 C33_$3-C32 = C33_$3-C32_$3 = C33_$4-C32_$4 = C33-C32_$4 = C33-C32 = C33_$4- C32_$3 1.39 with sigma of 0.02 C32-C32_$3 = C33_$4-C33 2.42 with sigma of 0.02 C23_$5-C23_$6 = C24-C24_$5 2.42 with sigma of 0.02 C24_$5-C24_$6 = C23_$6-C23 2.42 with sigma of 0.02 C23-C23_$5 = C24_$6-C24 2.42 with sigma of 0.02 C23-C24_$5 = C23_$5-C24_$5 = C23_$5-C24_$6 = C23_$6-C24_$6 = C23_$6-C24 = C23- C24 1.39 with sigma of 0.02 C5-C2 = C3_$7-C4 2.42 with sigma of 0.02 C5-C3 = C3-C2 = C3_$7-C2 = C5_$7-C3_$7 = C5_$7-C4 = C5-C4 1.39 with sigma of 0.02 C3-C3_$7 = C5_$7-C5 2.42 with sigma of 0.02 C2-C5_$7 = C4-C3 2.42 with sigma of 0.02 C14-C13 \\sim C32-C31 \\sim C30-C29 \\sim C26-C25 \\sim C23-C22 \\sim C21-C20 \\sim C17-C16 \\sim C12-C11 \\sim C8-C7 \\sim C6-C5 \\sim C2-C1 with sigma of 0.02 3. Restrained planarity C17, C16, C15, C14, C13, C19, C20, C21, C18 with sigma of 0.1 C12, C11, C10_$2, C8_$2, C7_$2, C9, C8, C7, C10 with sigma of 0.1 C30, C29, C28, C26, C25, C27, C26_$1, C25_$1, C28_$1 with sigma of 0.1 C31, C32, C33_$3, C31_$3, C33_$4, C32_$4, C31_$4, C33 with sigma of 0.1 C22, C23, C24_$5, C23_$5, C22_$5, C24_$6, C23_$6, C22_$6, C24 with sigma of 0.1 C6, C5, C3, C2, C1, C3_$7, C5_$7, C4, C6_$7 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C17 \\sim C20 \\sim C18 \\sim C16 \\sim C15 \\sim C14 \\sim C19 \\sim C13 \\sim C21: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C30 \\sim C29 \\sim C28 \\sim C26 \\sim C25 \\sim C27 \\sim C25 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C12 \\sim C10 \\sim C8 \\sim C7 \\sim C9 \\sim C7 \\sim C8 \\sim C10 \\sim C11: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1 \\sim C2 \\sim C3 \\sim C5 \\sim C6 \\sim C4 \\sim C5 \\sim C6 \\sim C3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C31 \\sim C32 \\sim C33 \\sim C32 \\sim C31 \\sim C33 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C22 \\sim C23 \\sim C24 \\sim C23 \\sim C22 \\sim C24 \\sim C23 \\sim C22 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Fe05 \\sim Fe05 \\sim Fe07 \\sim O2B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O15L \\sim C25 \\sim O14L: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A O1B \\sim Fe04 \\sim Fe06: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A Uanis(C27) \\sim Ueq, Uanis(O9L) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C1) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.04 Uanis(C32) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.1 5.a Aromatic/amide H refined with riding coordinates: C24(H24), C18(H18), C19(H19), C15(H15), C27(H27), C28(H28), C10(H10), C33(H33), C9(H9), C3(H3), C4(H4) 5.b Fitted hexagon refined as free rotating group: C18(C20,C19,C14,C15,C16) ; _shelx_res_file ; TITL Mil100GT16_Sample7_MC_SG225_unmerged_a.res in Fd-3m mil100gt16_sample7_mc_sg225_unmerged_a_solventmask.res created by SHELXL-2018/3 at 14:17:03 on 06-Jun-2022 REM Old TITL MIL-100-Fe Elke s premade ins-file with SG225 REM SHELXT solution in Fd-3m: R1 0.251, Rweak 0.036, Alpha 0.113 REM 0.421 for 146 systematic absences, Orientation as input REM Formula found by SHELXT: Fe102 O823 C664 REM Hydrogens O1W O2W O3W O4W O5W O6W O7W are not included in model CELL 0.729 73.21 73.21 73.21 90 90 90 ZERR 192 0.562 0.562 0.562 0 0 0 LATT 4 SYMM 0.75-X,0.25-Y,0.5+Z SYMM 0.25-X,0.5+Y,0.75-Z SYMM 0.5+X,0.75-Y,0.25-Z SYMM +Z,+X,+Y SYMM 0.5+Z,0.75-X,0.25-Y SYMM 0.75-Z,0.25-X,0.5+Y SYMM 0.25-Z,0.5+X,0.75-Y SYMM +Y,+Z,+X SYMM 0.25-Y,0.5+Z,0.75-X SYMM 0.5+Y,0.75-Z,0.25-X SYMM 0.75-Y,0.25-Z,0.5+X SYMM 0.75+Y,0.25+X,0.5-Z SYMM -Y,-X,-Z SYMM 0.25+Y,0.5-X,0.75+Z SYMM 0.5-Y,0.75+X,0.25+Z SYMM 0.75+X,0.25+Z,0.5-Y SYMM 0.5-X,0.75+Z,0.25+Y SYMM -X,-Z,-Y SYMM 0.25+X,0.5-Z,0.75+Y SYMM 0.75+Z,0.25+Y,0.5-X SYMM 0.25+Z,0.5-Y,0.75+X SYMM 0.5-Z,0.75+Y,0.25+X SYMM -Z,-Y,-X SFAC C H Fe O DISP C 0.0024 0.0017 12.0603 DISP Fe 0.305 0.8876 3718.3769 DISP H 0 0 0.625 DISP O 0.0086 0.0064 34.4758 UNIT 4896 1632 816 4352 EQIV $1 1.25-Z,+Y,1.25-X EQIV $2 +Y,+X,+Z EQIV $3 0.75-Y,-0.5+Z,1.25-X EQIV $4 1.25-Z,0.75-X,0.5+Y EQIV $5 1.25-Z,+X,1.25-Y EQIV $6 +Y,1.25-Z,1.25-X EQIV $7 +Z,+Y,+X DFIX 1.39 C20 C18 C16 C18 C16 C15 C15 C14 C19 C14 C19 C20 DFIX 1.39 C11 C10_$2 C10_$2 C8_$2 C9 C8_$2 C9 C8 C10 C8 C11 C10 FLAT C17 C16 C15 C14 C13 C19 C20 C21 C18 DFIX 2.42 C20 C16 C15 C19 DFIX 2.42 C10_$2 C9 C8 C11 DFIX 2.42 C18 C15 C14 C20 FLAT C12 C11 C10_$2 C8_$2 C7_$2 C9 C8 C7 C10 DFIX 2.42 C16 C14 C19 C18 DFIX 2.42 C11 C8_$2 C9 C10 DFIX 1.39 C28_$1 C29 C28 C29 C26 C28 C26 C27 C26_$1 C27 C26_$1 C28_$1 DFIX 2.42 C10 C10_$2 C8_$2 C8 DFIX 2.42 C28_$1 C28 C26 C26_$1 FLAT C30 C29 C28 C26 C25 C27 C26_$1 C25_$1 C28_$1 DFIX 2.42 C29 C26 C27 C28_$1 DFIX 2.42 C28 C27 C26_$1 C29 SIMU C17 C20 C18 C16 C15 C14 C19 C13 C21 SIMU C30 C29 C28 C26 C25 C27 C25 C28 SIMU C12 C10 C8 C7 C9 C7 C8 C10 C11 SIMU C1 C2 C3 C5 C6 C4 C5 C6 C3 DFIX 2.42 C33 C33_$3 C32_$3 C32_$4 FLAT C31 C32 C33_$3 C31_$3 C33_$4 C32_$4 C31_$4 C33 DFIX 2.42 C33_$3 C33_$4 C32_$4 C32 DFIX 1.39 C33_$3 C32 C33_$3 C32_$3 C33_$4 C32_$4 C33 C32_$4 C33 C32 C33_$4 = C32_$3 DFIX 2.42 C32 C32_$3 C33_$4 C33 SIMU C31 C32 C33 C32 C31 C33 C31 C32 C33 DFIX 2.42 C23_$5 C23_$6 C24 C24_$5 FLAT C22 C23 C24_$5 C23_$5 C22_$5 C24_$6 C23_$6 C22_$6 C24 DFIX 2.42 C24_$5 C24_$6 C23_$6 C23 DFIX 2.42 C23 C23_$5 C24_$6 C24 DFIX 1.39 C23 C24_$5 C23_$5 C24_$5 C23_$5 C24_$6 C23_$6 C24_$6 C23_$6 C24 = C23 C24 SIMU C22 C23 C24 C23 C22 C24 C23 C22 C24 SIMU Fe05 Fe05 Fe07 O2B SIMU 0.02 0.04 2 O15L C25 O14L SIMU 0.02 0.04 2 O1B Fe04 Fe06 DFIX 2.42 C5 C2 C3_$7 C4 DFIX 1.39 C5 C3 C3 C2 C3_$7 C2 C5_$7 C3_$7 C5_$7 C4 C5 C4 DFIX 2.42 C3 C3_$7 C5_$7 C5 DFIX 2.42 C2 C5_$7 C4 C3 FLAT C6 C5 C3 C2 C1 C3_$7 C5_$7 C4 C6_$7 ISOR 0.01 0.02 C27 O9L C22 C29 C23 C6 C8 ISOR 0.03 0.04 C1 ISOR 0.03 0.1 C32 SADI C14 C13 C32 C31 C30 C29 C26 C25 C23 C22 C21 C20 C17 C16 C12 C11 C8 C7 = C6 C5 C2 C1 L.S. 10 PLAN 3 TEMP -173.15 CONF LIST 6 MORE -1 BOND $H ABIN fmap 2 acta SHEL 50 1.3 REM REM REM WGHT 0.108000 EXTI 0.000005 FVAR 0.08138 FE01 3 0.410513 0.410513 0.807254 10.50000 0.05443 0.05443 = 0.05311 0.00758 0.00758 -0.00530 FE02 3 0.475953 0.443920 0.701463 11.00000 0.05698 0.05600 = 0.05413 -0.00237 -0.00606 -0.00205 FE03 3 0.433269 0.433269 0.714037 10.50000 0.05911 0.05911 = 0.05697 -0.00077 -0.00077 -0.00105 FE04 3 0.512629 0.410779 0.615936 11.00000 0.05358 0.06416 = 0.08204 -0.00443 0.01096 0.00508 FE05 3 0.358986 0.391014 0.614894 10.50000 0.06870 0.06870 = 0.07933 0.00183 -0.00183 -0.00230 FE06 3 0.500000 0.425192 0.574808 10.50000 0.08210 0.06995 = 0.06995 -0.00259 0.01340 0.01340 FE07 3 0.375000 0.375000 0.654622 10.25000 0.06589 0.06589 = 0.07930 0.00000 0.00000 -0.00601 O15L 4 0.478318 0.429701 0.724732 11.00000 0.05455 0.04929 = 0.04837 0.02714 -0.00030 -0.01597 O10L 4 0.477806 0.456399 0.676661 11.00000 0.05903 0.07517 = 0.03691 0.00524 0.00779 -0.00991 O1W 4 0.398572 0.398572 0.783758 10.50000 0.05605 0.05605 = 0.04203 -0.01286 -0.01286 0.00108 O13L 4 0.439274 0.414057 0.697308 11.00000 0.05418 0.08136 = 0.08695 -0.04136 -0.00080 -0.01491 O2B 4 0.375000 0.375000 0.628692 10.25000 0.07760 0.07760 = 0.03360 0.00000 0.00000 0.03025 O17L 4 0.411730 0.384412 0.816753 11.00000 0.06845 0.03756 = 0.06417 -0.00084 -0.00754 -0.00040 O12L 4 0.467455 0.420899 0.687747 11.00000 0.07228 0.04210 = 0.04335 -0.00480 0.03323 -0.00519 O8L 4 0.413279 0.365162 0.630938 11.00000 0.04784 0.08053 = 0.07845 0.00527 0.00767 -0.02006 O3W 4 0.413925 0.413925 0.723206 10.50000 0.04674 0.04674 = 0.08258 -0.00290 -0.00290 0.00465 O16L 4 0.433763 0.407497 0.794158 11.00000 0.03742 0.10164 = 0.04987 -0.00009 0.01122 0.01378 O2L 4 0.528973 0.428342 0.576758 11.00000 0.04253 0.07909 = 0.07383 -0.01681 0.02198 -0.00997 O2W 4 0.502521 0.435957 0.696907 11.00000 0.06888 0.04315 = 0.06589 0.01843 -0.01476 0.00590 O4W 4 0.526576 0.415134 0.641209 11.00000 0.05569 0.05259 = 0.07169 0.00489 0.00306 -0.00772 O7L 4 0.504179 0.435703 0.620154 11.00000 0.09255 0.06526 = 0.03211 -0.01988 -0.00842 0.01101 O4L 4 0.476357 0.381748 0.614046 11.00000 0.06345 0.08750 = 0.06845 0.01598 -0.00911 -0.01503 O11L 4 0.486836 0.465422 0.715865 11.00000 0.06759 0.04019 = 0.06761 -0.01220 -0.02173 0.00199 O4B 4 0.421168 0.421168 0.828832 10.16667 0.06018 0.06018 = 0.06018 0.01956 0.01956 -0.01956 O5L 4 0.491289 0.403313 0.631030 11.00000 0.09666 0.07626 = 0.08273 -0.01378 0.00807 -0.02285 O3L 4 0.535821 0.417689 0.605042 11.00000 0.06985 0.07431 = 0.07161 0.00065 0.03488 -0.00009 C32 1 0.412596 0.360758 0.837404 10.50000 0.04295 0.07720 = 0.04295 0.00864 0.01928 -0.00864 O3B 4 0.450606 0.450606 0.705743 10.50000 0.05298 0.05298 = 0.06286 -0.00322 -0.00322 -0.01625 O14L 4 0.449273 0.422763 0.732742 11.00000 0.06539 0.08681 = 0.09080 0.03334 0.00770 0.00669 O6L 4 0.493665 0.446155 0.593125 11.00000 0.08919 0.08612 = 0.06035 -0.01199 -0.00580 0.02335 O9L 4 0.401783 0.376305 0.657063 11.00000 0.05955 0.09403 = 0.08692 -0.01840 -0.02403 0.00318 O1L 4 0.599964 0.401647 0.621117 11.00000 0.06004 0.11487 = 0.08531 0.04866 0.00309 0.01732 O7W 4 0.375000 0.375000 0.683014 10.25000 0.12015 0.12015 = 0.01856 0.00000 0.00000 0.02177 O1B 4 0.500000 0.406058 0.593942 10.50000 0.02979 0.08695 = 0.08695 -0.02668 0.01421 0.01421 C24 1 0.480227 0.503630 0.746370 10.50000 0.04942 0.03479 = 0.03479 0.00880 -0.01030 0.01030 AFIX 43 H24 2 0.469734 0.509028 0.740972 10.50000 -1.20000 AFIX 0 O5W 4 0.341957 0.408043 0.601196 10.50000 0.10641 0.10641 = 0.08607 0.01339 -0.01339 0.01405 C31 1 0.420824 0.377261 0.829176 10.50000 0.04520 0.09715 = 0.04520 -0.00811 0.02084 0.00811 C13 1 0.479704 0.391641 0.628488 11.00000 0.06196 0.04477 = 0.07093 -0.02209 -0.01270 0.01729 C30 1 0.450719 0.407624 0.799281 10.50000 0.06457 0.02699 = 0.06457 -0.00521 -0.02349 0.00521 AFIX 66 C18 1 0.435599 0.392260 0.666865 11.00000 0.07344 0.05705 = 0.06881 0.01171 0.02937 0.01449 AFIX 43 H18 2 0.426121 0.392861 0.675708 11.00000 -1.20000 AFIX 65 C20 1 0.452099 0.401108 0.670019 11.00000 0.03023 0.07241 = 0.05360 0.01536 -0.00780 -0.03528 C19 1 0.465967 0.400229 0.657082 11.00000 0.04254 0.09329 = 0.04288 0.02182 0.00893 -0.03447 AFIX 43 H19 2 0.477244 0.406277 0.659237 11.00000 -1.20000 AFIX 65 C14 1 0.463335 0.390502 0.640990 11.00000 0.03118 0.06486 = 0.03880 -0.02923 -0.01056 -0.00242 C15 1 0.446836 0.381654 0.637836 11.00000 0.07704 0.05222 = 0.04416 -0.03493 -0.01912 0.02254 AFIX 43 H15 2 0.445037 0.375006 0.626838 11.00000 -1.20000 AFIX 65 C16 1 0.432967 0.382533 0.650773 11.00000 0.10657 0.06919 = 0.07550 -0.02464 -0.00621 -0.02514 AFIX 0 C27 1 0.490531 0.422770 0.759469 10.50000 0.04807 0.05155 = 0.04807 -0.00037 0.00391 0.00037 AFIX 43 H27 2 0.499155 0.427202 0.750845 10.50000 -1.20000 AFIX 0 C29 1 0.464643 0.412767 0.785357 10.50000 0.03334 0.02776 = 0.03334 0.00860 -0.00838 -0.00860 C28 1 0.459515 0.414952 0.767132 11.00000 0.03998 0.03664 = 0.03114 0.00173 -0.02942 -0.00795 AFIX 43 H28 2 0.447128 0.413312 0.763629 11.00000 -1.20000 AFIX 0 C12 1 0.467965 0.467965 0.668964 10.50000 0.04533 0.04533 = 0.07218 -0.01825 -0.01825 0.01729 C8 1 0.482256 0.458933 0.620036 11.00000 0.04505 0.04179 = 0.04775 0.01211 0.01237 -0.00905 C7 1 0.494838 0.446962 0.609268 11.00000 0.04916 0.06126 = 0.07558 -0.01044 -0.03437 -0.01821 C21 1 0.452320 0.411759 0.687431 11.00000 0.08898 0.04625 = 0.04492 0.01593 -0.02366 -0.02315 C10 1 0.481170 0.457914 0.639055 11.00000 0.04784 0.05510 = 0.05147 0.02086 -0.00395 -0.00699 AFIX 43 H10 2 0.488723 0.449579 0.645525 11.00000 -1.20000 AFIX 0 C25 1 0.466172 0.423594 0.735237 11.00000 0.06917 0.05462 = 0.06994 0.00304 0.00219 -0.00358 C26 1 0.472579 0.419543 0.754073 11.00000 0.06877 0.05331 = 0.04068 -0.02309 0.02246 0.00218 C33 1 0.420376 0.353034 0.853034 10.50000 0.04786 0.08069 = 0.08069 -0.02124 0.01425 0.01425 AFIX 43 H33 2 0.430915 0.358387 0.858387 10.50000 -1.20000 AFIX 0 C6 1 0.540403 0.423189 0.589572 11.00000 0.06202 0.06019 = 0.06455 -0.01698 -0.01193 0.00160 O6W 4 0.500000 0.445374 0.554626 10.50000 0.13569 0.10694 = 0.10694 0.02393 0.01955 0.01955 C22 1 0.479545 0.479545 0.722093 10.50000 0.05890 0.05890 = 0.05301 0.00596 0.00596 0.00093 C9 1 0.471058 0.471058 0.610496 10.50000 0.06334 0.06334 = 0.07149 0.02334 0.02334 -0.02570 AFIX 43 H9 2 0.471686 0.471686 0.597550 10.50000 -1.20000 AFIX 0 C23 1 0.487960 0.487960 0.738657 10.50000 0.04166 0.04166 = 0.02446 -0.00314 -0.00314 0.00851 C3 1 0.572305 0.414529 0.595791 11.00000 0.07235 0.10735 = 0.09320 -0.01219 0.03834 -0.00177 AFIX 43 H3 2 0.568654 0.412151 0.608014 11.00000 -1.20000 AFIX 0 C11 1 0.469063 0.469063 0.648559 10.50000 0.03771 0.03771 = 0.05854 -0.00991 -0.00991 -0.00940 C5 1 0.559509 0.420434 0.582898 11.00000 0.09124 0.07363 = 0.08093 -0.02809 0.02172 0.00276 C17 1 0.415492 0.372649 0.646416 11.00000 0.13290 0.07070 = 0.06851 -0.02923 -0.02562 0.01669 C2 1 0.590541 0.412147 0.590541 10.50000 0.06965 0.09287 = 0.06965 0.02220 0.02009 0.02220 C4 1 0.565089 0.424034 0.565089 10.50000 0.08835 0.03437 = 0.08835 -0.00679 0.00710 -0.00679 AFIX 43 H4 2 0.556618 0.429021 0.556618 10.50000 -1.20000 AFIX 0 C1 1 0.604179 0.405931 0.604179 10.50000 0.10074 0.09552 = 0.10074 0.02330 -0.00158 0.02330 HKLF 4 REM Mil100GT16_Sample7_MC_SG225_unmerged_a.res in Fd-3m REM wR2 = 0.2000, GooF = S = 0.889, Restrained GooF = 0.859 for all data REM R1 = 0.0696 for 2250 Fo > 4sig(Fo) and 0.1144 for all 4287 data REM 503 parameters refined using 420 restraints END WGHT 0.1061 0.0000 REM Highest difference peak 0.607, deepest hole -0.414, 1-sigma level 0.082 Q1 1 0.4515 0.4515 0.7985 10.16667 0.05 0.61 Q2 1 0.4085 0.4085 0.7598 10.50000 0.05 0.49 Q3 1 0.5111 0.4287 0.6724 11.00000 0.05 0.48 ; _shelx_res_checksum 73602 _shelx_hkl_file ; 1 -1 -1 79265. 35380. 1 -1 1 -1 76208. 36477. 1 -1 -1 1 59455. 6233.97 1 -1 -1 1 100246. 54943. 1 -1 -1 1 52170. 9614.14 1 1 -1 1 304857. 145833. 1 1 -1 1 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15 25 -27 21906. 7472.87 1 15 25 -27 1932.94 6638.31 1 -17 27 -25 1232.74 7819.27 1 -17 27 -25 1418.88 5551.03 1 -17 27 -25 6951.42 4245.56 1 -25 17 -27 -3430.7 4072.97 1 -25 17 -27 3245.81 4731.26 1 -25 -17 27 -8196.5 6469.42 1 -27 17 -25 4271.45 3439.35 1 -17 25 -27 -1410.3 3233.48 1 -17 25 -27 2773.67 4823.71 1 -27 -17 25 -3408.5 5888.80 1 -27 -25 -17 -76.61 1346.15 1 17 -27 25 -3266.8 2084.56 1 17 -27 25 -7215.2 6305.47 1 25 -17 27 -1877.5 2596.15 1 27 25 -17 -1593.9 6135.35 1 27 25 -17 6267.25 7935.15 1 17 27 -25 6926.77 6786.24 1 17 27 -25 -9786.7 8123.76 1 17 27 -25 969.06 3287.72 1 25 17 -27 -4894.0 5078.89 1 25 17 -27 -7561.6 10608. 1 -25 -27 -17 1605.03 1752.96 1 27 -17 25 -4537.7 2153.60 1 25 -27 17 -661.12 3764.79 1 17 -25 27 -6685.2 6139.05 1 17 -25 27 -1404.1 2728.05 1 27 17 -25 309.05 5532.54 1 25 27 -17 -5750.7 3219.92 1 25 27 -17 -1896.0 8165.67 1 17 25 -27 -2615.9 5557.19 1 17 25 -27 -6532.3 6323.96 1 17 25 -27 2018.00 7539.44 1 -19 27 -25 654.34 2249.75 1 -19 27 -25 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-31 11 -23 6183.43 3341.96 1 -11 23 -31 2318.78 7760.10 1 -11 23 -31 256.53 9508.13 1 -11 23 -31 4268.98 4400.88 1 -31 -11 23 1082.22 5364.89 1 -31 -11 23 4853.30 7035.25 1 -11 -23 31 11178. 9035.99 1 -31 -23 -11 2597.38 1656.80 1 -11 -31 -23 6026.87 4812.62 1 -31 23 11 2184.42 3552.76 1 31 -23 11 -7644.2 8544.12 1 11 -31 23 2721.89 1934.17 1 11 -31 23 -9280.1 5053.00 1 31 23 -11 20821. 10764. 1 31 23 -11 4101.33 1942.80 1 31 23 -11 6020.70 6528.59 1 11 31 -23 1764.05 8576.17 1 11 31 -23 3010.35 2712.03 1 11 31 -23 8064.59 8053.49 1 23 11 -31 7699.70 8277.85 1 23 11 -31 -8277.9 5909.76 1 23 11 -31 -3931.2 8603.29 1 -23 -31 -11 3626.72 1685.16 1 -31 11 23 3577.41 6310.40 1 31 -11 23 1250.00 1969.92 1 23 -31 11 3084.32 2858.72 1 23 -31 11 -5276.1 13338. 1 11 -23 31 17110. 8900.39 1 31 11 -23 2004.44 7250.98 1 31 11 -23 3112.67 9679.48 1 23 31 -11 5628.69 2909.27 1 23 31 -11 1454.63 2460.55 1 23 31 -11 2101.82 1947.73 1 11 23 -31 -1409.0 6233.97 1 11 23 -31 3334.56 6116.86 1 11 23 -31 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32 -26 1559.42 2869.82 1 -26 22 -32 -4573.5 3892.99 1 -32 22 -26 -621.67 2893.24 1 -22 26 -32 5878.94 5080.12 1 -32 -26 -22 -5880.2 3383.87 1 26 -22 32 -737.43 4418.14 1 32 26 -22 1871.30 5674.30 1 22 32 -26 2671.35 3234.71 1 -26 -32 -22 -8259.4 5167.65 1 22 -26 32 -225.71 3922.58 1 26 32 -22 4177.76 3296.35 1 22 26 -32 1990.88 6987.17 1 -24 32 -26 5956.60 4092.70 1 -26 24 -32 10169. 6034.26 1 -32 24 -26 9365.13 5686.63 1 -24 26 -32 8444.27 5451.18 1 -32 -26 -24 9488.40 4598.12 1 32 -26 24 8483.72 6497.77 1 26 -24 32 -6671.6 3996.54 1 32 26 -24 -1140.9 5728.54 1 24 32 -26 11346. 5036.98 1 -32 -24 -26 914.94 3333.33 1 -26 -32 -24 3015.28 6277.11 1 24 -26 32 3382.64 3582.34 1 24 26 -32 -6271.0 7180.71 1 -32 26 -26 -1597.6 3137.32 1 -26 32 -26 5447.48 4149.40 1 -26 26 -32 5543.63 3817.80 1 -32 -26 -26 3531.80 2300.29 1 32 -26 26 -2968.4 4293.63 1 26 -26 32 6627.21 4159.27 1 26 32 -26 -1602.6 4023.66 1 -32 -28 0 4190.08 4270.21 1 0 32 -28 3445.51 5147.92 1 0 32 -28 228.55 7968.43 1 -28 -32 0 6155.07 4493.34 1 0 28 -32 9854.53 3958.33 1 -2 32 -28 4828.64 7953.64 1 -2 32 -28 -2845.2 4119.82 1 -32 2 -28 8286.48 6619.82 1 -2 28 -32 -1037.6 2970.90 1 -32 -28 -2 -1937.9 3643.98 1 2 -32 28 -1202.7 6146.44 1 32 28 -2 1090.11 1055.10 1 32 28 -2 -2581.4 2215.23 1 2 32 -28 -3715.5 5901.13 1 2 32 -28 2885.85 5214.49 1 -28 -32 -2 -2122.8 4058.18 1 28 32 -2 1384.37 5045.61 1 28 32 -2 795.98 1143.49 1 2 28 -32 -512.45 2483.97 1 -4 32 -28 7393.98 5250.24 1 -32 4 -28 13634. 8409.75 1 -28 32 -4 9911.23 1584.07 1 -4 28 -32 7533.28 5567.06 1 -32 -28 -4 9109.95 4048.32 1 4 -32 28 1794.87 7279.33 1 32 28 -4 6878.69 2850.10 1 32 28 -4 7338.50 1835.55 1 4 32 -28 2463.02 4590.73 1 4 32 -28 3520.71 3579.88 1 -28 -32 -4 11330. 4223.37 1 28 32 -4 13856. 6404.09 1 28 32 -4 9910.00 2334.81 1 4 28 -32 6416.41 3031.31 1 -6 32 -28 795.36 3198.96 1 -32 6 -28 4071.74 4622.78 1 -6 28 -32 -4705.4 7550.53 1 -32 -28 -6 2299.06 2501.23 1 32 -28 6 -84.62 2732.99 1 32 28 -6 3562.62 2080.87 1 32 28 -6 -88.19 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32 5551.03 3767.25 1 28 32 -22 28661. 8266.76 1 22 28 -32 -1899.7 7730.52 1 -24 32 -28 -2347.1 3127.46 1 -28 24 -32 874.63 2804.48 1 -32 24 -28 4493.34 3870.80 1 -24 28 -32 6937.86 4595.66 1 -32 -28 -24 236.19 2054.98 1 32 -28 24 5352.56 5536.24 1 28 -24 32 1967.45 4047.09 1 32 28 -24 6728.30 6871.29 1 24 32 -28 1951.43 3828.89 1 -32 -24 -28 9033.52 3341.96 1 -28 -32 -24 8451.67 3997.78 1 32 -24 28 5505.42 3663.70 1 24 -28 32 3390.04 3238.41 1 28 32 -24 1291.91 3807.94 1 24 28 -32 -4990.1 6923.07 1 -26 32 -28 4547.58 3849.85 1 -28 26 -32 6072.48 4016.27 1 -32 26 -28 2170.86 3321.00 1 -26 28 -32 509.37 2442.06 1 -32 -28 -26 1051.65 1944.03 1 32 -28 26 1399.16 3550.29 1 32 28 -26 -1627.2 6426.28 1 26 32 -28 -3780.8 3868.34 1 -32 -26 -28 1946.50 1852.81 1 -28 -32 -26 -2141.3 4384.86 1 32 -26 28 797.09 3444.28 1 26 -28 32 3699.45 3698.22 1 28 32 -26 30.56 4119.82 1 26 28 -32 6464.49 7087.02 1 -32 28 -28 309.29 2845.16 1 -28 32 -28 -1616.1 3052.27 1 -28 28 -32 -1024.3 2668.88 1 -32 -28 -28 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4834.81 1 30 32 -4 2026.63 1209.07 1 4 30 -32 2132.64 2990.63 1 -6 32 -30 1930.47 3531.80 1 -30 6 -32 -5400.6 4753.45 1 -32 6 -30 -1054.1 5155.32 1 -30 32 -6 -387.82 1364.64 1 -6 30 -32 1388.07 5161.48 1 -6 30 -32 3399.90 7091.96 1 -32 -30 -6 184.17 2508.63 1 32 -30 6 1459.56 2121.55 1 6 -32 30 -3292.6 6433.67 1 32 30 -6 3234.71 2788.46 1 32 30 -6 -257.40 1110.33 1 6 32 -30 -3237.2 2696.00 1 -30 -32 -6 -1058.7 2479.04 1 30 -32 6 -2676.3 2554.24 1 30 32 -6 -3759.9 2940.09 1 30 32 -6 -39.63 1112.55 1 6 30 -32 -1238.9 2220.17 1 -8 32 -30 3491.12 3856.01 1 -30 8 -32 -2071.0 4769.47 1 -32 8 -30 2715.73 5073.96 1 -8 30 -32 4786.73 5399.40 1 -32 -30 -8 1474.36 1448.47 1 32 -30 8 9038.45 5221.89 1 8 -32 30 1915.68 6485.45 1 32 30 -8 374.38 2089.49 1 32 30 -8 -75.04 1199.33 1 8 32 -30 5498.02 3129.93 1 -30 -32 -8 -106.31 1749.26 1 30 -32 8 2545.61 2928.99 1 30 32 -8 3079.39 2800.79 1 30 32 -8 909.27 1264.79 1 8 30 -32 -4280.1 2723.12 1 -10 32 -30 11018. 6990.87 1 -30 10 -32 2391.52 5669.37 1 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5 29 -41 -897.68 3415.92 1 -7 41 -29 547.21 2756.41 1 -41 7 -29 335.68 3333.33 1 -29 41 -7 1250.00 988.781 1 -7 29 -41 -5636.1 5258.87 1 -41 -29 -7 3005.42 2583.82 1 -29 -7 -41 -568.29 1844.18 1 41 -29 7 4637.57 3588.51 1 7 -41 29 3647.68 4222.14 1 41 29 -7 689.10 2413.71 1 41 29 -7 47.23 960.181 1 7 41 -29 3641.52 4222.14 1 7 41 -29 2009.37 8862.17 1 -41 -7 -29 12673. 7747.77 1 -29 -41 -7 6040.43 4571.00 1 -29 -41 -7 838.88 3683.43 1 41 -7 29 5390.77 4048.32 1 29 -41 7 -352.19 2570.26 1 29 41 -7 251.73 1333.83 1 7 29 -41 6621.05 4593.19 1 -9 41 -29 5414.20 4059.41 1 -41 9 -29 1706.11 3499.75 1 -29 41 -9 887.94 1955.13 1 -9 29 -41 4866.86 8531.80 1 -41 -29 -9 2135.11 2193.05 1 -29 -9 -41 101.58 1160.75 1 41 -29 9 2498.76 3137.32 1 9 -41 29 -2821.7 3730.27 1 41 29 -9 846.03 1046.72 1 41 29 -9 -798.20 2843.93 1 9 41 -29 -6730.8 4754.68 1 9 41 -29 6019.47 9113.65 1 -41 -9 -29 7485.20 5617.60 1 -29 -41 -9 -1165.9 1513.81 1 -29 -41 -9 2154.83 3196.50 1 -29 -41 -9 -2714.5 2746.55 1 41 -9 29 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3403.60 2843.93 1 -29 -41 -23 356.51 1312.87 1 29 41 -23 7419.86 4407.05 1 41 29 -25 212.52 2776.13 1 -29 -41 -25 -155.45 1405.32 1 29 41 -25 249.01 3133.63 1 41 29 -27 -134.86 2575.19 1 41 31 1 -3054.7 4214.74 1 -1 41 -31 -294.13 2947.48 1 -41 1 -31 1645.71 4644.97 1 -1 31 -41 688.49 3928.74 1 1 -41 31 -6251.2 7062.37 1 41 31 -1 15952. 5424.06 1 1 41 -31 12820. 7419.86 1 -41 -1 -31 -5246.5 5160.25 1 1 31 -41 8120.06 4361.44 1 41 31 3 9547.57 5510.35 1 -3 41 -31 2948.72 3006.65 1 -41 3 -31 -43.57 3762.32 1 -3 31 -41 633.88 3807.94 1 -41 -31 -3 2953.65 3344.42 1 41 -31 3 8546.59 5071.49 1 3 -41 31 -10213. 6665.43 1 41 31 -3 -2333.6 2999.26 1 3 41 -31 -1174.6 4045.85 1 -41 -3 -31 7872.28 6309.17 1 -31 -41 -3 -4174.1 3923.81 1 31 -41 3 6161.24 4176.52 1 31 41 -3 341.84 1338.76 1 3 31 -41 1988.41 3277.86 1 -5 41 -31 11927. 6690.08 1 -41 5 -31 -1310.4 3782.05 1 -41 -31 -5 2942.55 3422.09 1 41 -31 5 12759. 7030.32 1 41 31 -5 19625. 5912.22 1 41 31 -5 10424. 2359.47 1 5 41 -31 9250.48 6126.72 1 -41 -5 -31 9463.75 6680.22 1 -31 -41 -5 6868.83 4637.57 1 31 -41 5 10730. 6236.43 1 31 41 -5 8108.97 2445.76 1 -7 41 -31 -6210.5 3884.36 1 -41 7 -31 -434.79 2802.02 1 -31 41 -7 430.97 711.291 1 -41 -31 -7 -967.82 2466.71 1 41 -31 7 -1045.4 2765.04 1 41 31 -7 -510.11 1053.01 1 7 41 -31 6836.78 5156.55 1 -41 -7 -31 -1469.4 4436.63 1 -31 -41 -7 1405.32 3394.97 1 31 -41 7 5586.78 3937.37 1 31 41 -7 33.43 1077.54 1 -9 41 -31 13523. 7368.09 1 -41 9 -31 4207.34 3894.23 1 -31 41 -9 1568.05 1597.63 1 -41 -31 -9 -2968.4 2419.87 1 41 -31 9 1480.52 3292.65 1 41 31 -9 1497.78 1399.16 1 9 41 -31 -8427.0 5129.43 1 -41 -9 -31 -3144.7 4514.30 1 -31 -41 -9 653.11 2834.07 1 31 -41 9 12306. 6760.35 1 31 41 -9 961.54 1322.73 1 -11 41 -31 9805.22 5874.01 1 -41 11 -31 5622.53 4868.09 1 -11 31 -41 9178.98 6963.75 1 -41 -31 -11 5282.29 2583.82 1 41 -31 11 1902.12 3820.26 1 41 31 -11 10025. 2390.28 1 11 41 -31 10402. 6624.75 1 -41 -11 -31 -3927.5 5073.96 1 -31 -41 -11 -738.90 1358.48 1 -31 -41 -11 1486.68 3366.61 1 31 -41 11 5072.73 4015.04 1 31 41 -11 6914.44 2446.99 1 -13 41 -31 3312.37 3284.02 1 -31 13 -41 -8573.7 6094.67 1 -13 31 -41 -8489.9 6086.04 1 -41 -31 -13 -2115.4 1942.80 1 41 -31 13 113.87 4261.58 1 41 31 -13 -1734.5 1373.27 1 41 31 -13 -831.98 821.252 1 13 41 -31 -518.49 3905.32 1 -41 -13 -31 4400.88 4939.59 1 -31 -41 -13 -2504.9 1935.40 1 31 -41 13 3646.45 3949.70 1 31 41 -13 -763.31 1863.90 1 -41 -31 -15 1897.19 1855.27 1 41 31 -15 3227.31 1876.23 1 -31 -41 -15 2172.09 2227.56 1 31 41 -15 -933.31 2018.00 1 -41 -31 -17 7571.49 2411.24 1 41 31 -17 1974.85 1923.07 1 -31 -41 -17 4229.53 2114.15 1 31 41 -17 3201.43 3027.61 1 31 -41 -19 1983.48 1939.10 1 -41 -31 -19 -1131.3 1480.52 1 41 31 -19 4.65 2217.70 1 -31 -41 -19 -474.36 1434.91 1 31 41 -19 -395.96 2736.68 1 31 -41 -21 -1750.5 1325.20 1 -41 -31 -21 4831.11 2093.19 1 41 31 -21 4705.37 2749.01 1 -31 -41 -21 3157.05 1907.05 1 31 41 -21 3037.47 2964.74 1 31 -41 -23 -1236.4 1050.42 1 -41 -31 -23 -3228.5 1513.81 1 41 31 -23 2576.43 2366.86 1 -31 -41 -23 -583.58 1783.78 1 31 41 -23 -1096.8 2947.48 1 -1 41 -33 -2312.6 3431.95 1 -41 1 -33 -387.45 4065.58 1 1 41 -33 -3397.4 4039.69 1 -41 -1 -33 -2398.9 3822.73 1 -3 41 -33 8939.83 5636.09 1 -41 3 -33 -702.17 4358.97 1 -41 -33 -3 1723.37 3913.95 1 41 -33 3 9286.23 5375.98 1 3 41 -33 11028. 6634.61 1 -41 -3 -33 3239.64 4859.46 1 -33 -41 -3 9588.25 4522.92 1 33 -41 3 10367. 5885.10 1 -5 41 -33 5406.80 4048.32 1 -41 5 -33 4430.47 4424.31 1 -41 -33 -5 -1552.0 3285.25 1 41 -33 5 -4739.9 3354.29 1 41 33 -5 2678.74 1307.94 1 5 41 -33 3512.08 4134.61 1 -41 -5 -33 -6532.3 4902.61 1 -33 -41 -5 -3039.9 3695.76 1 33 -41 5 1961.29 2569.03 1 33 41 -5 323.96 1209.07 1 -7 41 -33 1544.62 3274.16 1 -41 7 -33 5785.25 4771.94 1 -33 41 -7 203.16 775.024 1 -7 33 -41 3147.19 4865.63 1 -41 -33 -7 1016.39 2959.81 1 41 -33 7 139.42 2469.18 1 41 33 -7 1434.91 1320.26 1 7 41 -33 3074.45 4215.97 1 -41 -7 -33 3706.85 5463.51 1 -33 -41 -7 6404.09 4133.38 1 33 -41 7 1802.27 3089.25 1 33 41 -7 1983.48 1596.40 1 -33 41 -9 4318.29 1898.42 1 -41 -33 -9 8337.02 3641.52 1 -33 -41 -9 11982. 4564.84 1 33 41 -9 7360.69 2456.85 1 -41 -33 -11 859.34 2054.98 1 41 33 -11 -1687.6 1198.84 1 -33 -41 -11 3000.49 2795.86 1 33 41 -11 3088.01 1727.07 1 -41 -33 -13 -2429.7 1929.24 1 41 33 -13 -1119.6 1235.21 1 -33 -41 -13 4160.50 2534.51 1 33 41 -13 -646.20 1692.55 1 -41 -33 -15 -1692.6 1616.12 1 41 33 -15 -855.89 1632.15 1 -33 -41 -15 708.46 1839.25 1 33 41 -15 1544.62 2180.72 1 -41 -33 -17 -1831.9 1637.08 1 41 33 -17 1931.70 1957.59 1 -33 -41 -17 2580.13 1932.94 1 33 41 -17 3730.27 2479.04 1 -41 -33 -19 1936.64 1748.03 1 41 33 -19 -507.77 2047.58 1 -33 -41 -19 2800.79 2045.12 1 33 41 -19 -2088.3 2075.93 1 33 -41 -21 -3365.4 1527.37 1 -41 -33 -21 586.66 1879.93 1 41 33 -21 739.40 2445.76 1 -33 -41 -21 1713.51 1775.15 1 -41 -35 -3 1908.28 3582.34 1 -41 -35 -5 4520.46 3420.85 1 -35 -41 -5 -1192.6 3383.87 1 35 41 -5 -657.67 1221.15 1 -41 -35 -7 -1079.1 2819.28 1 41 35 -7 6290.67 2030.32 1 -35 -41 -7 7606.01 3923.81 1 35 41 -7 4164.20 1956.36 1 -41 35 -9 -839.13 788.954 1 -35 41 -9 616.12 953.401 1 -41 -35 -9 -634.00 2338.51 1 41 35 -9 -375.37 1134.98 1 -35 -41 -9 1394.23 2878.45 1 35 41 -9 630.05 1379.44 1 -35 41 -11 -2450.7 1794.87 1 -41 -35 -11 2550.54 2400.15 1 41 35 -11 378.33 1449.70 1 -35 -41 -11 2920.36 2852.56 1 35 41 -11 -1436.1 1613.66 1 -41 -35 -13 2066.07 2153.60 1 41 35 -13 2003.20 1635.85 1 -35 -41 -13 -139.79 2262.08 1 35 41 -13 2999.26 1840.48 1 -41 -35 -15 476.45 2194.28 1 41 35 -15 1522.43 1733.23 1 -35 -41 -15 239.77 2294.13 1 35 41 -15 2329.88 2220.17 1 -41 -35 -17 1964.99 1974.85 1 41 35 -17 -635.23 1866.37 1 -35 -41 -17 5368.58 2912.97 1 35 41 -17 1501.48 2124.01 1 -41 -37 -3 -862.55 3476.33 1 -41 -37 -5 5707.59 3800.54 1 -37 -41 -5 2131.41 3524.40 1 37 41 -5 5989.89 2241.12 1 -41 -37 -7 5648.42 3381.41 1 41 37 -7 7126.47 2172.09 1 -37 -41 -7 -1573.0 2901.87 1 37 41 -7 3333.33 1714.74 1 -41 -37 -9 7988.16 3300.05 1 41 37 -9 7429.73 2366.86 1 -37 -41 -9 2249.75 2843.93 1 37 41 -9 12230. 3121.30 1 -37 41 -11 -1480.5 1423.82 1 -41 -37 -11 3492.35 2793.39 1 41 37 -11 3179.24 1963.76 1 -37 -41 -11 5119.57 2895.71 1 37 41 -11 849.73 1862.67 1 -41 -37 -13 2571.50 2131.41 1 41 37 -13 -1411.5 1390.53 1 -37 -41 -13 1186.14 2492.60 1 -41 -39 -5 2927.76 3035.01 1 -39 -41 -5 -304.86 3041.17 1 -42 -2 0 2027.86 2683.68 1 -42 2 0 -293.52 2501.23 1 0 -42 2 964.25 3078.15 1 42 2 0 7699.70 4531.55 1 0 42 -2 2096.89 1469.43 1 -42 0 -2 132.40 1900.89 1 -2 42 0 1527.37 1348.62 1 42 0 2 1119.94 2709.56 1 42 2 2 6299.30 4150.64 1 -42 2 -2 2156.06 1939.10 1 -2 42 -2 1683.92 1347.39 1 -2 -42 2 8965.72 5502.95 1 -42 -2 -2 788.21 1940.33 1 42 -2 2 4900.14 3576.18 1 2 -42 2 3646.45 3743.83 1 2 42 -2 2640.53 1418.88 1 -42 -4 0 597.26 2596.15 1 -42 4 0 -2341.0 1941.57 1 0 -42 4 -488.78 2385.35 1 42 4 0 5173.81 3404.83 1 0 42 -4 -1131.2 1311.64 1 -42 0 -4 -814.84 1015.28 1 -4 -42 0 2169.62 3353.05 1 -4 42 0 -1287.0 1314.10 1 42 0 4 -3895.5 3202.66 1 4 42 0 221.15 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1 -2 42 -6 354.04 1644.48 1 -2 -42 6 -2594.9 2942.55 1 -2 -42 6 5516.51 5155.32 1 42 2 6 672.95 3445.51 1 -42 2 -6 1080.74 1122.66 1 -6 -42 2 -7640.5 5322.97 1 -6 -42 2 -1336.3 2159.76 1 -42 -6 -2 3815.33 2303.99 1 -2 -42 -6 -9689.3 4071.74 1 42 -6 2 4409.51 3308.68 1 2 -42 6 302.88 2228.79 1 2 42 -6 -285.87 1354.78 1 -42 -2 -6 -240.75 1025.89 1 42 -2 6 3138.56 3705.62 1 6 -42 2 -1165.6 2533.28 1 6 42 -2 982.37 1106.88 1 -42 6 -4 5283.53 1586.54 1 -4 42 -6 3355.52 1928.01 1 -4 -42 6 -3207.6 3989.15 1 -4 -42 6 3943.54 3774.65 1 42 4 6 -1702.4 4624.01 1 -42 4 -6 4784.27 1475.59 1 -6 -42 4 2570.26 2758.87 1 -6 -42 4 6935.40 4607.98 1 -42 -6 -4 2757.64 1785.01 1 -4 -42 -6 -3187.9 4177.76 1 42 -6 4 5745.80 4071.74 1 4 -42 6 8841.21 5022.18 1 4 42 -6 3224.85 1888.56 1 -42 -4 -6 3599.60 1425.05 1 42 -4 6 4647.43 3746.30 1 6 -42 4 5054.24 3785.75 1 6 42 -4 3607.00 1581.61 1 -42 6 -6 2354.53 1021.70 1 -6 42 -6 1463.26 1634.61 1 -6 -42 6 2889.54 3255.67 1 -6 -42 6 252.22 2422.33 1 -42 -6 -6 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3344.42 1 -3 23 -45 -1794.9 3187.87 1 -23 -45 3 574.33 3648.91 1 -45 -23 -3 6323.96 3955.86 1 -3 -45 -23 2162.23 1442.31 1 -23 -3 -45 3852.31 3905.32 1 45 -23 3 3097.88 2822.98 1 3 -45 23 4186.39 3780.81 1 45 23 -3 1251.23 4419.37 1 -45 -3 -23 -1045.9 3081.85 1 -23 -45 -3 4654.83 2893.24 1 -23 -45 -3 -2311.4 2789.69 1 45 -3 23 2153.60 2682.44 1 23 -45 3 2283.04 3001.72 1 23 45 -3 -1009.9 1434.91 1 3 23 -45 -2809.4 3716.71 1 45 23 5 6147.68 2736.68 1 5 -45 -23 6513.80 2135.11 1 -45 23 -5 2271.94 2249.75 1 -23 5 -45 8223.61 3536.73 1 -5 -45 23 16186. 7080.86 1 45 -5 -23 6691.31 3705.62 1 -23 45 -5 1850.34 1687.62 1 -5 23 -45 2946.25 3823.96 1 -45 -23 -5 6787.47 3194.03 1 -5 -45 -23 8994.07 2371.79 1 -23 -5 -45 -3074.5 3627.95 1 45 -23 5 7103.05 4578.40 1 5 -45 23 6988.41 3752.46 1 45 23 -5 1687.62 5533.77 1 5 45 -23 7052.51 4660.99 1 -45 -5 -23 -2816.8 3624.26 1 -23 -45 -5 6788.70 4008.87 1 -23 -45 -5 9505.66 3767.25 1 -23 -45 -5 12919. 5888.80 1 45 -5 23 7874.75 3632.89 1 23 -45 5 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1351.08 1 45 23 -21 -365.88 2079.63 1 21 45 -23 426.40 4799.06 1 -23 -45 -21 -1195.5 1565.58 1 45 21 -23 175.17 1960.06 1 23 45 -21 -2618.3 4328.15 1 45 -23 -23 3772.19 2035.25 1 23 -45 -23 2760.11 1457.10 1 -45 -23 -23 2945.02 1791.17 1 -23 -45 -23 4219.67 2016.76 1 45 23 -23 2206.61 2202.91 1 23 45 -23 5666.91 4326.92 1 45 25 1 1197.98 2354.53 1 -1 45 -25 3794.37 3779.58 1 -25 1 -45 143.49 2030.32 1 -1 -45 25 -3523.2 4101.33 1 -45 1 -25 -4265.3 4077.91 1 -1 25 -45 3535.50 3418.39 1 -25 -45 1 -1064.7 4377.46 1 -45 -25 -1 3841.22 3357.98 1 -25 -1 -45 1776.38 1935.40 1 1 -45 25 -5659.5 3387.57 1 45 25 -1 -185.16 3076.92 1 1 45 -25 8266.76 5160.25 1 -45 -1 -25 -2892.0 3741.37 1 -25 -45 -1 -699.33 2788.46 1 1 25 -45 3351.82 4071.74 1 -25 3 -45 2716.96 2946.25 1 -3 -45 25 2810.65 5521.44 1 -45 3 -25 -2564.1 3947.23 1 -3 25 -45 -180.23 3127.46 1 -25 -45 3 2777.36 5541.17 1 -45 -25 -3 2360.70 2694.77 1 -25 -3 -45 1798.57 2347.14 1 45 -25 3 2643.00 3088.01 1 3 -45 25 -496.30 3709.32 1 45 25 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3104.04 1 8 -48 -20 4055.72 1999.50 1 -48 20 -8 -2016.8 1289.45 1 -20 48 -8 -825.81 1603.80 1 -48 -20 -8 1821.99 2073.47 1 -8 -48 -20 857.62 1492.85 1 48 -20 8 -3791.9 3525.64 1 48 20 -8 5718.68 3189.10 1 48 20 -8 1555.72 1040.06 1 8 48 -20 -9375.0 5846.89 1 -20 -48 -8 -736.69 4006.41 1 20 -48 8 -409.39 2301.53 1 48 8 -20 -1183.1 1674.06 1 20 48 -8 -576.18 1735.70 1 10 -48 -20 2390.28 2194.28 1 -48 20 -10 2072.24 1469.43 1 48 -10 -20 4963.01 1886.09 1 -48 -20 -10 5574.45 2375.49 1 -10 -48 -20 9584.56 2585.06 1 48 -20 10 1876.23 3941.07 1 48 20 -10 6561.88 1675.29 1 10 48 -20 2216.47 6004.68 1 -20 -48 -10 8799.30 4250.49 1 20 -48 10 68.34 3002.96 1 48 10 -20 3031.31 1979.78 1 20 48 -10 2414.94 2297.83 1 12 -48 -20 60.24 1951.43 1 48 -12 -20 998.40 1274.65 1 -48 -20 -12 -1057.7 1466.96 1 -12 -48 -20 -167.90 1572.98 1 48 20 -12 439.10 1049.19 1 12 48 -20 -6413.9 5088.75 1 -20 -48 -12 -265.66 2869.82 1 48 12 -20 -1820.8 1675.29 1 20 48 -12 2079.63 2315.09 1 14 -48 -20 2074.70 2355.77 1 48 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-473.50 1423.82 1 48 22 -8 -247.53 919.624 1 -22 -48 -8 614.03 3700.69 1 48 8 -22 1533.53 1989.64 1 22 48 -8 2458.08 1972.38 1 10 -48 -22 2250.98 1778.84 -1 -48 22 -10 894.72 1124.51 -1 -22 48 -10 871.30 2269.48 -1 -48 -22 -10 -1090.2 1552.02 -1 -10 -48 -22 -377.47 1283.28 -1 48 22 -10 2816.81 1237.67 -1 -22 -48 -10 -630.92 3483.72 -1 48 10 -22 -644.97 1911.98 -1 22 48 -10 5700.19 2576.43 -1 12 -48 -22 -1202.4 1676.53 1 48 -12 -22 263.56 1865.14 1 -48 -22 -12 5223.12 2119.08 1 -12 -48 -22 1619.82 1687.62 1 48 22 -12 3068.29 1376.97 1 12 48 -22 5748.27 5036.98 1 -22 -48 -12 -149.28 3207.59 1 48 12 -22 3301.28 2054.98 1 22 48 -12 2569.03 2682.44 1 14 -48 -22 -1543.4 1581.61 1 48 -14 -22 258.51 1775.15 1 -48 -22 -14 -1725.8 1434.91 1 -14 -48 -22 2249.75 1735.70 1 48 22 -14 1821.99 1258.63 1 14 48 -22 -3974.4 4375.00 1 -22 -48 -14 -4150.6 2623.27 1 48 14 -22 3964.49 2162.23 1 22 48 -14 2827.91 2920.36 1 16 -48 -22 1226.95 1662.97 1 48 -16 -22 2753.94 1840.48 1 -48 -22 -16 2268.24 1606.26 1 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-48 -26 1637.08 1741.86 1 48 2 -26 1840.48 2893.24 1 4 -48 -26 3609.46 1720.91 1 48 -4 -26 -1663.0 2938.85 1 -48 -26 -4 878.20 2875.98 1 -4 -48 -26 124.01 1452.17 1 48 4 -26 3968.19 2742.85 1 26 48 -4 2295.36 1856.51 1 48 -6 -26 4873.02 3106.51 1 -26 48 -6 -108.76 1155.57 1 -48 -26 -6 -2646.7 2533.28 1 -6 -48 -26 233.85 1434.91 1 -26 -48 -6 -3054.7 3772.19 1 48 6 -26 474.85 2504.93 1 26 48 -6 -446.75 1902.12 1 -48 26 -8 -362.06 1305.47 1 -26 48 -8 1568.05 1426.28 1 -48 -26 -8 8216.21 3216.22 1 -8 -48 -26 4304.73 2020.46 1 48 26 -8 5212.03 1955.13 1 -26 -48 -8 4215.97 4294.87 1 48 8 -26 4731.26 2855.03 1 26 48 -8 5125.73 2551.77 1 10 -48 -26 701.55 1529.83 -1 -48 26 -10 1703.65 1060.28 -1 -26 48 -10 2174.55 1617.36 -1 -48 -26 -10 1876.23 2332.34 -1 -10 -48 -26 1035.01 1642.01 -1 48 26 -10 2469.18 1282.05 -1 -26 -48 -10 -1577.9 2513.56 -1 48 10 -26 8987.91 3550.29 -1 26 48 -10 2434.66 2125.24 -1 12 -48 -26 -2041.4 1291.91 1 -26 48 -12 -2247.3 1907.05 1 -48 -26 -12 1204.88 1740.63 1 -12 -48 -26 59.96 1534.76 1 48 26 -12 -298.69 1317.80 1 -26 -48 -12 -1404.1 2696.00 1 48 12 -26 -4297.3 2467.95 1 26 48 -12 3.55 2011.83 1 14 -48 -26 159.27 1207.59 1 -26 48 -14 4197.48 2543.14 1 -48 -26 -14 875.25 2099.36 1 -14 -48 -26 457.10 1728.30 1 48 26 -14 -1251.2 1306.70 1 -26 -48 -14 124.38 2594.92 1 48 14 -26 692.18 2311.39 1 26 48 -14 -1831.9 2712.03 1 16 -48 -26 2020.46 1497.78 1 48 -16 -26 1038.83 2037.72 1 -48 -26 -16 -1169.9 1547.09 1 -16 -48 -26 747.16 1766.52 1 48 26 -16 2413.71 1809.66 1 -26 -48 -16 3221.15 2744.08 1 48 16 -26 2276.87 2106.75 1 26 48 -16 1163.34 2820.51 1 -48 -28 -4 902.98 2995.56 1 28 48 -4 3105.27 1891.02 1 -48 -28 -6 884.24 2731.75 1 -28 -48 -6 5518.98 3600.83 1 28 48 -6 1106.88 1931.70 1 -48 28 -8 -438.49 1108.36 1 -28 48 -8 -1602.6 1081.98 1 -48 -28 -8 919.87 2281.80 1 48 28 -8 1193.17 1602.56 1 -28 -48 -8 1044.99 3356.75 1 28 48 -8 37.97 1923.07 1 -48 28 -10 689.23 928.623 1 -28 48 -10 -1369.6 1296.84 1 -48 -28 -10 3626.72 2609.71 1 48 28 -10 458.83 1459.56 1 -28 -48 -10 857.00 2670.12 1 28 48 -10 1198.35 2032.79 1 -48 28 -12 -453.90 1030.94 1 -28 48 -12 -2428.5 1698.72 1 -48 -28 -12 1925.54 2034.02 1 -12 -48 -28 676.65 1497.78 1 48 28 -12 688.36 1406.56 1 -28 -48 -12 3229.78 3243.34 1 48 12 -28 1224.97 2317.55 1 28 48 -12 4540.18 2535.75 1 -48 -30 -4 1778.84 2645.46 1 -48 -30 -6 4943.29 2887.08 1 -30 -48 -6 97.50 2917.90 1 49 1 1 693.42 2396.45 1 49 -1 -1 1815.83 2500.00 1 -1 49 -1 -501.73 1606.26 1 -1 -49 1 348.87 2649.16 1 -49 -1 -1 3337.03 3108.97 1 -1 -49 -1 -1431.2 2769.97 1 49 -1 1 7545.60 4551.28 1 49 1 -1 2403.84 2757.64 1 1 49 -1 -1035.9 1730.77 1 49 3 1 -312.99 2450.69 1 -1 49 -3 3028.84 2218.93 1 -1 -49 3 1772.68 2391.52 1 -1 -49 3 3889.30 4537.72 1 49 1 3 900.64 2529.58 1 -49 1 -3 2614.64 3203.89 1 -3 -49 1 5522.68 3773.42 1 -3 -49 1 10746. 5445.01 1 -49 -3 -1 1049.92 3090.48 1 49 -3 1 1025.89 2311.39 1 49 3 -1 3758.63 3031.31 1 1 49 -3 -15.72 1736.93 1 -49 -1 -3 634.86 3173.07 1 -3 -49 -1 3843.68 3340.73 1 49 -1 3 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52 -6 2146.20 1807.20 1 -8 -52 6 4737.42 4969.18 1 -52 -8 -6 4093.93 2518.49 1 6 -52 8 16075. 8553.99 1 6 52 -8 -1601.3 1802.27 1 -52 -6 -8 3393.73 2226.33 1 8 -52 6 14078. 7490.13 1 8 52 -6 1282.05 1754.19 1 -52 8 -8 3731.51 2048.81 1 -8 52 -8 615.38 1643.24 1 -8 -52 8 3724.11 5028.35 1 -52 -8 -8 1454.63 1778.84 1 -8 -52 -8 993.10 4082.84 1 8 -52 8 4648.66 4114.89 1 8 52 -8 279.34 1756.66 1 52 -10 0 1422.58 2553.01 1 0 -52 10 9864.39 6606.26 1 52 10 0 -836.41 3609.46 1 0 52 -10 79.50 2124.01 1 -52 0 -10 216.59 1570.51 1 -10 -52 0 5220.66 3770.95 1 10 -52 0 3578.65 3332.10 1 52 10 2 2859.96 4280.07 1 -2 52 -10 -373.52 1921.84 1 -2 -52 10 -3168.1 4313.36 1 -52 2 -10 -1105.4 1464.50 1 -10 -52 2 -2394.0 3157.05 1 -52 -10 -2 3351.82 2947.48 1 -2 -52 -10 638.07 4336.78 1 52 -10 2 1202.54 2839.00 1 2 -52 10 2643.00 4317.06 1 52 10 -2 1112.79 2655.32 1 2 52 -10 -1314.1 2159.76 1 -10 -52 -2 -612.43 2678.74 1 52 -2 10 -8602.1 6084.81 1 10 -52 2 -3064.6 2940.09 1 10 52 -2 -660.63 1421.35 1 -52 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0 -18 581.48 1314.10 1 2 -52 -18 54.70 2545.61 1 -2 52 -18 -721.89 4255.42 1 52 -2 -18 1698.72 1364.64 1 -52 -18 -2 -890.41 2215.23 1 2 52 -18 -1553.3 3613.16 1 -52 -2 -18 -1841.7 1270.96 1 52 2 -18 4187.62 1780.08 1 -4 52 -18 143.74 4069.28 1 52 -4 -18 8746.29 2089.49 1 -52 -18 -4 4005.17 2615.88 1 -4 -52 -18 6618.58 3101.57 1 4 52 -18 4599.35 4628.94 1 -52 -4 -18 2066.07 1711.04 1 52 4 -18 6596.39 2175.79 1 18 52 -4 3549.06 2209.07 1 -52 18 -6 -637.33 1935.40 1 -6 52 -18 6746.79 3944.77 1 52 -6 -18 143.49 983.850 1 -18 52 -6 730.65 1622.29 1 -52 -18 -6 988.16 2001.97 1 -6 -52 -18 834.44 2486.44 1 6 52 -18 -8964.5 3692.06 1 -52 -6 -18 -159.27 1303.01 1 52 6 -18 631.04 1282.05 1 18 52 -6 85.05 1780.08 1 8 -52 -18 -481.51 3100.34 1 -52 18 -8 1275.89 1695.02 1 -8 52 -18 1618.59 2964.74 1 -18 52 -8 -843.56 1501.48 1 -52 -18 -8 1908.28 1899.65 1 -8 -52 -18 -2145.0 2078.40 1 8 52 -18 -2018.0 3157.05 1 -52 -8 -18 1475.59 1537.23 1 -18 -52 -8 1953.89 4161.73 1 52 8 -18 2172.09 1561.88 1 18 52 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3108.97 1 52 14 -18 -886.96 1420.12 1 18 52 -14 -1021.9 2306.46 1 0 -52 -20 -709.81 2165.92 1 0 52 -20 -4711.5 3663.70 1 52 0 -20 1961.29 1672.83 1 2 -52 -20 184.05 2253.45 -1 -2 52 -20 -2022.9 2917.90 -1 52 -2 -20 376.23 1693.79 -1 2 52 -20 2421.10 3807.94 -1 52 2 -20 1378.20 1607.49 -1 4 -52 -20 1576.67 2313.85 1 52 -4 -20 -2463.0 1388.07 1 -52 -20 -4 2824.21 2651.62 1 -4 -52 -20 -2119.1 2286.73 1 4 52 -20 662.97 3477.56 1 52 4 -20 290.06 1492.85 1 20 52 -4 1808.43 1910.75 1 -52 20 -6 -389.30 1793.64 1 52 -6 -20 5145.46 1889.79 1 -52 -20 -6 5019.72 2607.25 1 -6 -52 -20 -11.23 2326.18 1 6 52 -20 -1891.0 4617.85 1 52 6 -20 6137.81 2440.83 1 20 52 -6 1572.98 2180.72 1 8 -52 -20 -543.02 2873.52 1 -52 20 -8 -449.09 1423.82 1 52 -8 -20 -557.08 1354.78 1 -52 -20 -8 979.66 2147.43 1 -8 -52 -20 -1202.8 2160.99 1 8 52 -20 1080.00 4008.87 1 -52 -8 -20 42.27 1394.23 1 -20 -52 -8 -1460.8 3351.82 1 52 8 -20 2035.25 2015.53 1 20 52 -8 1623.52 1932.94 1 10 -52 -20 1667.90 2375.49 1 -52 20 -10 5124.50 1909.51 1 -20 52 -10 991.12 1888.56 1 -52 -20 -10 -536.37 1889.79 1 -10 -52 -20 3443.04 2760.11 1 52 20 -10 2720.66 1307.94 1 -52 -10 -20 -363.66 1431.21 1 -20 -52 -10 -323.59 3121.30 1 52 10 -20 4031.06 2025.39 1 20 52 -10 -1806.0 2011.83 1 12 -52 -20 -2201.7 2572.73 1 -52 20 -12 6.97 1219.92 1 52 -12 -20 547.21 1177.88 1 -20 52 -12 1285.75 2068.54 1 -52 -20 -12 1215.48 1987.18 1 -12 -52 -20 -1847.9 2339.74 1 52 20 -12 -906.06 977.193 1 12 52 -20 -2285.5 3402.36 1 -52 -12 -20 665.06 1380.67 1 -20 -52 -12 2204.14 3112.67 1 52 12 -20 2050.05 1870.07 1 20 52 -12 -1004.6 2180.72 1 0 -52 -22 -1612.4 1911.98 1 52 0 -22 -2598.6 1540.93 1 2 -52 -22 5713.75 2389.05 1 52 -2 -22 2864.89 2094.43 1 -2 -52 -22 2301.53 2252.22 1 52 2 -22 -2530.8 1653.10 1 4 -52 -22 2104.29 2225.10 1 52 -4 -22 4514.30 2343.44 1 -52 -22 -4 552.27 2591.22 1 -4 -52 -22 -835.67 1796.10 1 4 52 -22 -4490.9 3438.11 1 52 4 -22 333.58 1919.38 1 22 52 -4 10.43 2095.66 1 52 -6 -22 -2424.8 1484.22 1 -22 52 -6 1089.37 1505.18 1 -52 -22 -6 -2378.0 2042.65 1 -6 -52 -22 2814.35 1993.34 1 6 52 -22 -5895.0 3332.10 1 52 6 -22 -689.72 1846.65 1 22 52 -6 -381.53 1808.43 1 -52 22 -8 -1518.7 1439.84 1 52 -8 -22 -1089.2 1470.66 1 -8 -52 -22 -133.01 1948.96 1 8 52 -22 1175.91 3577.41 1 52 8 -22 -1269.7 1767.75 1 22 52 -8 -1616.1 2024.16 1 53 1 1 -316.32 2818.04 1 53 -1 -1 -2145.0 2381.65 1 1 -53 -1 5060.40 3872.04 1 -1 -53 1 1778.84 2858.72 1 -1 -53 -1 -1957.6 2984.46 1 53 -1 1 -1192.2 2758.87 1 1 -53 1 7191.81 4670.85 1 53 1 -1 -2926.5 2476.58 1 53 3 1 -1257.4 2802.02 1 53 -3 -1 -610.58 2210.30 1 -1 53 -3 -1314.1 1505.18 1 -1 -53 3 1258.63 2407.54 1 53 1 3 672.34 3219.92 1 3 -53 -1 -190.21 2724.36 1 -53 1 -3 -599.48 2679.98 1 53 -3 1 -1977.3 2757.64 1 1 -53 3 5575.68 3910.25 1 53 3 -1 549.93 2196.74 1 1 53 -3 -1282.1 1373.27 1 -53 -1 -3 4547.58 3302.51 1 53 -1 3 -2829.1 3265.53 1 3 -53 1 2721.89 3313.61 1 53 1 -3 -1149.5 2096.89 1 53 3 3 -984.84 3678.50 1 -53 3 -3 -367.48 2488.90 1 -3 53 -3 -568.17 1441.07 1 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2604.78 1 -5 53 -7 -562.62 1659.27 1 -53 5 -7 -716.96 2066.07 1 -7 53 -5 -524.65 1310.40 1 -53 -7 -5 -1552.0 2449.46 1 5 53 -7 1112.18 1929.24 1 7 53 -5 -700.81 1589.00 1 -53 7 -7 -3218.7 1907.05 1 -7 53 -7 191.32 1667.90 1 -53 -7 -7 4453.89 2541.91 1 7 53 -7 -1033.3 1607.49 1 -1 53 -9 -937.38 1672.83 1 -53 1 -9 538.71 1807.20 1 1 53 -9 -1518.7 1752.96 1 -53 -1 -9 -2936.4 1596.40 1 -3 53 -9 -1544.6 2054.98 1 -53 3 -9 1897.19 1839.25 1 -9 53 -3 -933.80 1316.57 1 -53 -9 -3 1572.98 2500.00 1 3 53 -9 3762.32 2264.54 1 9 53 -3 3514.54 1714.74 1 -53 9 -5 -1268.5 2673.81 1 -5 53 -9 -241.25 1866.37 1 -53 5 -9 -179.36 1608.73 1 -9 53 -5 506.29 1655.57 1 -53 -9 -5 -848.50 2273.17 1 -5 -53 -9 -3984.2 3699.45 1 5 53 -9 -1173.8 1807.20 1 -53 -5 -9 2062.37 1845.41 1 9 53 -5 1897.19 1727.07 1 -53 9 -7 850.71 1606.26 1 -7 53 -9 -944.40 1919.38 1 -53 7 -9 2283.04 1881.16 1 -9 53 -7 795.24 1775.15 1 -53 -9 -7 708.09 1739.40 1 -7 -53 -9 -4055.7 3525.64 1 7 53 -9 -2177.0 1723.37 1 -53 -7 -9 -893.00 1618.59 1 9 53 -7 1840.48 1804.73 1 -53 9 -9 6934.16 2305.22 1 -53 -9 -9 9908.77 2767.50 1 -9 -53 -9 7401.37 4482.24 1 9 53 -9 2629.44 2018.00 1 1 -53 -11 763.81 4028.60 1 -1 53 -11 2989.40 2387.82 1 -53 1 -11 3763.56 1963.76 1 1 53 -11 -2299.1 2376.72 1 -3 53 -11 -1600.1 2263.31 1 -53 3 -11 1033.90 1786.24 1 -53 -11 -3 -2379.2 2509.86 1 -3 -53 -11 -2231.3 3731.51 1 3 53 -11 -1871.3 2001.97 1 11 53 -3 847.76 1738.16 1 -53 11 -5 -263.81 2781.06 1 -5 53 -11 1346.15 2204.14 1 -53 5 -11 345.78 1475.59 1 -11 53 -5 -3769.7 1543.39 1 -53 -11 -5 4298.57 2739.15 1 -5 -53 -11 3605.77 3826.43 1 5 53 -11 -3182.9 2004.44 1 -53 -5 -11 3259.37 1820.76 1 11 53 -5 801.65 1825.69 1 -53 11 -7 -3197.7 1810.90 1 -7 53 -11 4656.06 2506.16 1 -53 7 -11 1655.57 1544.62 1 -11 53 -7 283.04 1767.75 1 -53 -11 -7 173.82 1992.11 1 -7 -53 -11 -2840.2 3380.17 1 7 53 -11 -57.33 2375.49 1 -53 -7 -11 2395.21 1650.64 1 11 53 -7 2391.52 1939.10 1 -53 11 -9 -1969.9 1484.22 1 -9 53 -11 -581.24 2115.38 1 -53 9 -11 -728.80 1452.17 1 -11 53 -9 188.49 1910.75 1 -53 -11 -9 1478.06 1879.93 1 -9 -53 -11 -81.74 3695.76 1 9 53 -11 1661.73 2400.15 1 -53 -9 -11 3284.02 1675.29 1 -11 -53 -9 1196.37 3673.57 1 11 53 -9 -136.71 2005.67 1 -53 11 -11 1252.46 1585.30 1 -11 53 -11 1522.43 2270.71 1 -53 -11 -11 795.61 1552.02 1 -11 -53 -11 4963.01 4235.70 1 53 11 -11 2331.11 1232.25 1 11 53 -11 3406.06 2675.05 1 1 -53 -13 -2195.5 3507.15 1 -1 53 -13 1450.94 2357.00 1 -53 1 -13 1438.61 1714.74 1 -1 -53 -13 -2623.3 3640.28 1 1 53 -13 -2863.7 2290.43 1 53 1 -13 635.48 1070.14 1 -3 53 -13 -1407.8 2458.08 -1 -53 3 -13 3621.79 1931.70 -1 -53 -13 -3 1603.80 2714.49 -1 -3 -53 -13 -2200.4 3298.81 -1 3 53 -13 1453.40 2598.62 -1 -53 -3 -13 -575.07 1394.23 -1 53 3 -13 1916.91 1326.43 -1 -53 13 -5 6070.01 3286.49 1 -5 53 -13 -502.34 2773.67 1 -13 53 -5 584.81 2005.67 1 -5 -53 -13 14818. 5160.25 1 5 53 -13 4086.53 3175.54 1 13 53 -5 -2242.4 2503.70 1 7 -53 -13 2210.30 4471.15 1 -53 13 -7 745.44 1972.38 1 -7 53 -13 999.51 2460.55 1 -53 7 -13 729.29 1353.55 1 -13 53 -7 -443.91 1759.12 1 -53 -13 -7 -1756.7 1914.45 1 -7 -53 -13 -2614.6 3070.76 1 7 53 -13 -4810.2 2337.28 1 -53 -7 -13 2034.02 1373.27 1 53 7 -13 -616.49 963.140 1 13 53 -7 1053.25 1935.40 1 9 -53 -13 4462.52 4085.30 1 -53 13 -9 3142.26 1961.29 1 -9 53 -13 -5798.8 3026.38 1 -53 9 -13 -810.16 1547.09 1 -53 -13 -9 6282.04 2573.96 1 -9 -53 -13 -669.75 3231.01 1 9 53 -13 -23.14 2935.15 1 -53 -9 -13 4260.35 1861.44 1 -13 -53 -9 7088.26 3929.98 1 13 53 -9 3878.20 2718.19 1 -53 13 -11 802.39 1426.28 1 -11 53 -13 3731.51 2961.04 1 -53 11 -13 -1566.8 1374.51 1 -13 53 -11 26.45 1886.09 1 -53 -13 -11 1958.82 1907.05 1 -11 -53 -13 949.83 3051.03 1 53 13 -11 81.04 1055.35 1 11 53 -13 -1794.9 2596.15 1 -53 -11 -13 -468.19 1699.95 1 -13 -53 -11 -100.41 3329.63 1 53 11 -13 262.33 995.068 1 13 53 -11 337.03 2305.22 1 -53 13 -13 1738.16 1535.99 1 -13 53 -13 -4781.8 2482.74 1 -53 -13 -13 4828.64 2146.20 1 -13 -53 -13 -1041.5 2857.49 1 13 53 -13 3026.38 2954.88 1 1 -53 -15 3427.02 3143.49 1 -1 53 -15 2338.51 2982.00 1 53 -1 -15 1161.24 1084.56 1 -1 -53 -15 -168.64 3021.45 1 1 53 -15 1486.68 2899.41 1 -53 -1 -15 2054.98 1829.39 1 53 1 -15 67.75 1089.74 1 3 -53 -15 3184.17 3157.05 1 -3 53 -15 -3011.6 2456.85 1 53 -3 -15 -1666.7 986.192 1 -53 3 -15 -2487.7 1266.02 1 -53 -15 -3 -1792.4 2519.72 1 -3 -53 -15 -2983.2 2827.91 1 3 53 -15 -1847.9 3031.31 1 -53 -3 -15 674.80 1516.27 1 53 3 -15 1625.98 1217.08 1 15 53 -3 1071.00 2082.10 1 -53 15 -5 -1612.4 2121.55 1 -5 53 -15 1469.43 2606.01 1 53 -5 -15 796.84 978.056 1 -53 5 -15 90.89 1462.03 1 -15 53 -5 1139.79 1715.97 1 -53 -15 -5 2535.75 2401.38 1 -5 -53 -15 1444.77 2893.24 1 5 53 -15 264.18 2824.21 1 -53 -5 -15 -1575.4 1396.69 1 53 5 -15 1321.50 1280.82 1 15 53 -5 80.83 1847.88 1 7 -53 -15 -3539.2 3499.75 1 -53 15 -7 5241.61 2300.29 1 -7 53 -15 -1928.0 2532.05 1 -53 7 -15 -599.85 1692.55 1 -15 53 -7 491.74 1741.86 1 -53 -15 -7 5151.62 2376.72 1 -7 -53 -15 3889.30 3440.58 1 7 53 -15 -1307.9 3120.07 1 -53 -7 -15 5756.90 1956.36 1 53 7 -15 3767.25 1563.11 1 15 53 -7 1013.81 2104.29 1 9 -53 -15 638.44 3274.16 1 -53 15 -9 -1459.6 1576.67 1 -9 53 -15 5325.44 3000.49 1 -53 9 -15 272.56 1388.07 1 -15 53 -9 -2681.2 1728.30 1 -53 -15 -9 -1792.4 1785.01 1 -9 -53 -15 -2332.3 2816.81 1 9 53 -15 -3129.9 3169.38 1 -53 -9 -15 -135.48 1304.24 1 -15 -53 -9 -5080.1 2889.54 1 53 9 -15 650.27 1224.48 1 15 53 -9 1524.90 2095.66 1 11 -53 -15 -5840.7 3075.69 1 -53 15 -11 -2316.3 1455.87 1 -11 53 -15 1433.68 2724.36 1 -53 11 -15 86.07 1469.43 1 -15 53 -11 -278.60 2105.52 1 -53 -15 -11 -1923.1 1533.53 1 -11 -53 -15 -1449.7 3219.92 1 53 15 -11 -1053.9 1002.71 1 -53 -11 -15 3075.69 1902.12 1 -15 -53 -11 3553.99 3766.02 1 53 11 -15 313.12 1169.87 1 15 53 -11 1003.08 2326.18 1 13 -53 -15 1935.40 3277.86 1 -53 15 -13 2163.46 1730.77 1 -13 53 -15 327.05 2705.87 1 -53 13 -15 -470.17 1438.61 1 -15 53 -13 -386.46 2301.53 1 -13 -53 -15 2536.98 3094.18 1 13 53 -15 -1017.9 2996.79 1 -15 -53 -13 6973.61 3750.00 1 15 53 -13 -4413.2 2806.95 1 1 -53 -17 -2267.0 2539.45 1 -1 53 -17 1889.79 3447.97 1 53 -1 -17 1796.10 1418.88 1 -1 -53 -17 4228.30 2888.31 1 1 53 -17 -714.25 3200.19 1 -53 -1 -17 -2624.5 1587.77 1 53 1 -17 -50.68 1243.84 1 3 -53 -17 -899.04 2873.52 1 -3 53 -17 4235.70 3486.19 1 53 -3 -17 963.02 1247.53 1 -53 -17 -3 -1703.6 2561.63 1 3 53 -17 5014.79 3341.96 1 -53 -3 -17 2072.24 1458.33 1 53 3 -17 1193.91 1285.75 1 17 53 -3 -2654.1 1945.26 1 -5 53 -17 -4275.1 2994.33 1 -53 5 -17 143.61 1944.03 1 -17 53 -5 -4044.6 1908.28 1 -5 -53 -17 279.46 3597.14 1 5 53 -17 -566.57 3537.96 1 17 53 -5 5347.63 2623.27 1 -53 17 -7 3216.22 1988.41 1 -7 53 -17 -572.98 2974.60 1 53 -7 -17 569.90 915.556 1 -17 53 -7 -1222.9 1638.31 1 -53 -17 -7 1882.39 2131.41 1 -7 -53 -17 -537.97 2525.89 1 7 53 -17 -1226.5 3002.96 1 -53 -7 -17 1452.17 1449.70 1 53 7 -17 249.51 1390.53 1 17 53 -7 -1550.8 1538.46 1 9 -53 -17 -1929.2 2893.24 1 -53 17 -9 -1287.0 1422.58 1 -9 53 -17 -3102.8 2634.37 1 -17 53 -9 -600.59 1719.67 1 -53 -17 -9 207.10 1740.63 1 -9 -53 -17 -2594.9 2471.64 1 9 53 -17 -4762.1 2610.94 1 -53 -9 -17 1034.52 1433.68 1 -17 -53 -9 2008.13 3063.36 1 53 9 -17 -278.60 1212.28 1 17 53 -9 -4111.2 1849.11 1 11 -53 -17 1908.28 2874.75 1 -53 17 -11 871.55 1553.25 1 -11 53 -17 -558.80 3187.87 1 53 -11 -17 2800.79 1170.98 1 -17 53 -11 -1722.1 1964.99 1 -53 -17 -11 3480.03 2069.77 1 -11 -53 -17 -2267.0 2655.32 1 53 17 -11 1659.27 1267.26 1 -53 -11 -17 4494.57 2149.90 1 -17 -53 -11 2003.20 3793.14 1 53 11 -17 2947.48 1540.93 1 17 53 -11 -1973.6 2382.89 1 1 -53 -19 701.80 2438.36 1 -1 53 -19 5707.59 3672.33 1 53 -1 -19 5241.61 2009.37 1 -1 -53 -19 7396.44 3091.71 1 1 53 -19 1665.43 3642.75 1 53 1 -19 5198.47 1957.59 1 3 -53 -19 316.20 2339.74 1 -3 53 -19 347.26 2922.83 1 53 -3 -19 6404.09 2220.17 1 -53 -19 -3 -219.55 1969.92 1 3 53 -19 -408.41 3549.06 1 -53 -3 -19 -911.73 1418.88 1 53 3 -19 2831.60 1628.45 1 5 -53 -19 -169.38 3161.98 1 -5 53 -19 -3111.4 3016.52 1 53 -5 -19 955.37 1279.58 1 -53 -19 -5 160.63 2209.07 1 -5 -53 -19 141.52 2428.50 1 5 53 -19 -39.44 3381.41 1 -53 -5 -19 -657.05 1434.91 1 53 5 -19 770.59 1535.99 1 19 53 -5 -1209.1 1692.55 1 -53 19 -7 2380.42 1992.11 1 -7 53 -19 3459.07 3020.21 1 53 -7 -19 -1168.8 1190.70 1 -19 53 -7 -1277.1 1464.50 1 -53 -19 -7 -544.75 1911.98 1 -7 -53 -19 -3668.6 2392.75 1 7 53 -19 -861.07 3427.02 1 -53 -7 -19 882.27 1479.29 1 53 7 -19 1184.05 1547.09 1 19 53 -7 1213.88 2262.08 1 9 -53 -19 336.05 2576.43 1 -53 19 -9 494.70 1729.53 1 -9 53 -19 1478.06 2852.56 1 -19 53 -9 -1005.2 1494.08 1 9 53 -19 272.93 3696.99 1 -19 -53 -9 -4651.1 3674.80 1 53 9 -19 1787.47 1677.76 1 19 53 -9 808.18 2180.72 1 1 -53 -21 -16.74 2400.15 1 -1 53 -21 -3021.4 3309.91 1 53 -1 -21 4458.82 2114.15 1 -1 -53 -21 2512.32 2615.88 1 1 53 -21 -2365.6 3105.27 1 53 1 -21 4516.76 2160.99 1 53 -3 -21 899.04 1703.65 1 3 53 -21 7541.91 4803.99 1 53 3 -21 572.24 1757.89 1 0 54 -4 139.67 1492.85 1 -54 0 -4 1490.38 3327.17 1 -2 54 -4 1240.14 1443.54 1 -54 2 -4 2916.66 3020.21 1 2 54 -4 -2099.4 1321.50 1 -54 -2 -4 -272.56 2713.26 1 -54 4 -4 59.54 2606.01 1 -4 54 -4 -457.84 1751.72 1 4 54 -4 -1475.6 1908.28 1 0 54 -6 -323.72 1770.22 1 -54 0 -6 5632.39 2946.25 1 -2 54 -6 -1204.0 1373.27 1 -54 2 -6 -3203.9 2066.07 1 2 54 -6 -2788.5 1677.76 1 -54 -2 -6 2064.84 2974.60 1 -54 6 -4 -2562.9 2730.52 1 -4 54 -6 -2331.1 1653.10 1 -54 4 -6 -2174.6 2303.99 1 -6 54 -4 169.26 1761.59 1 -54 -6 -4 1112.79 2792.16 1 4 54 -6 1529.83 1751.72 1 6 54 -4 384.12 1621.05 1 -54 6 -6 6601.32 3032.54 1 -6 54 -6 -196.99 1871.30 1 6 54 -6 2899.41 2502.46 1 0 54 -8 1217.33 1654.34 1 -54 0 -8 -1275.9 2190.58 1 -2 54 -8 -109.62 1625.98 1 -54 2 -8 3742.60 2120.31 1 2 54 -8 1077.17 1995.81 1 -54 8 -4 6079.88 3015.28 1 -4 54 -8 853.06 1860.21 1 -54 4 -8 5802.51 2663.95 1 -8 54 -4 -2352.1 1672.83 1 -54 -8 -4 5767.99 3078.15 1 4 54 -8 -112.19 2111.68 1 8 54 -4 -1538.5 1919.38 1 -54 8 -6 -557.82 1962.52 1 -6 54 -8 -1528.6 1775.15 1 -54 6 -8 -1049.7 1697.48 1 -8 54 -6 -406.19 1621.05 1 -54 -8 -6 5671.84 2631.90 1 6 54 -8 -1688.9 1805.96 1 -54 -6 -8 -2026.6 1812.13 1 8 54 -6 -893.61 1619.82 1 -54 8 -8 1348.62 1999.50 -1 -8 54 -8 -1151.5 1866.37 -1 -54 -8 -8 706.98 2029.09 -1 8 54 -8 -1137.9 1707.35 -1 0 54 -10 66.63 1958.82 1 -54 0 -10 -2511.1 1989.64 1 -2 54 -10 -431.09 2079.63 1 -54 2 -10 -874.01 1642.01 1 2 54 -10 -862.18 1895.95 1 -54 10 -4 -560.40 2509.86 1 -4 54 -10 -682.20 2507.39 1 -10 54 -4 -2631.9 1605.03 1 -54 -10 -4 2128.94 2879.68 1 -4 -54 -10 6314.10 4287.47 1 4 54 -10 -1224.1 2407.54 1 -54 -4 -10 6268.48 2390.28 1 10 54 -4 349.24 1985.94 1 -54 10 -6 -3291.4 2619.57 1 -6 54 -10 600.59 2000.74 1 -54 6 -10 42.16 1664.20 1 -10 54 -6 -742.60 1623.52 1 -54 -10 -6 1995.81 2211.54 1 -6 -54 -10 -481.63 3407.29 1 6 54 -10 1692.55 1918.14 1 -54 -6 -10 -1993.3 1515.04 1 10 54 -6 -779.09 1603.80 1 -54 10 -8 -305.84 1621.05 1 -8 54 -10 -254.68 2013.07 1 -54 8 -10 757.15 1600.10 1 -10 54 -8 -1314.1 1291.91 1 -54 -10 -8 228.43 1748.03 1 -8 -54 -10 -3403.6 3312.37 1 8 54 -10 2194.28 2093.19 1 -54 -8 -10 -1158.5 1494.08 1 10 54 -8 1945.26 1815.83 1 -54 10 -10 -956.73 1531.06 1 -10 54 -10 3107.74 2323.72 1 -54 -10 -10 252.22 1656.80 1 -10 -54 -10 2159.76 3176.77 1 10 54 -10 870.19 1989.64 1 0 -54 -12 -360.95 3766.02 1 0 54 -12 223.74 2078.40 1 2 -54 -12 -1534.8 3388.80 1 -2 54 -12 -3208.8 2332.34 1 -54 2 -12 2973.37 1823.22 1 -2 -54 -12 -548.20 3433.18 1 2 54 -12 1022.31 2279.34 1 -54 -2 -12 1121.79 1740.63 1 -4 54 -12 -143.61 2700.93 1 -12 54 -4 -808.55 1846.65 1 -54 -12 -4 4400.88 2930.22 1 -4 -54 -12 -1584.1 3838.75 1 4 54 -12 3052.27 3032.54 1 12 54 -4 88.92 1942.80 1 -54 12 -6 -2773.7 1935.40 1 -6 54 -12 -78.56 2138.80 1 -54 6 -12 793.76 1596.40 1 -12 54 -6 -437.62 1603.80 1 -54 -12 -6 244.82 1983.48 1 -6 -54 -12 3009.12 3676.03 1 6 54 -12 358.23 2523.42 1 -54 -6 -12 957.47 1765.28 1 12 54 -6 -1450.9 2193.05 1 -54 12 -8 3189.10 1893.49 1 -8 54 -12 -2574.0 2041.42 1 -54 8 -12 -1944.0 1438.61 1 -12 54 -8 674.93 1656.80 1 -54 -12 -8 2323.72 2073.47 1 -8 -54 -12 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-8.9470 25 35 33 -535.2162 10.2498 25 35 35 154.8903 -25.9848 25 37 25 -44.6068 38.6636 25 37 27 437.0728 -11.2056 25 37 29 -79.0247 -12.7404 25 37 31 -288.6910 -6.6721 25 37 33 -29.6495 6.3377 25 39 25 238.5504 24.7836 25 39 27 -250.6817 15.0188 25 39 29 -97.6316 -0.5610 25 39 31 -21.4430 15.8887 25 41 25 -38.8644 0.0571 25 41 27 241.1263 9.9952 25 41 29 34.6720 19.2319 25 43 25 19.4504 -26.7996 26 26 26 282.4565 -2.9637 26 28 26 53.5620 -1.1126 26 28 28 130.7028 10.7832 26 30 26 -164.8544 -14.9644 26 30 28 129.4027 -16.7341 26 30 30 -36.5822 -14.5214 26 32 26 226.0325 0.1767 26 32 28 250.3087 -18.3387 26 32 30 -241.2552 1.2366 26 32 32 94.5336 -8.1647 26 34 26 -18.7239 -0.4611 26 34 28 -131.9801 16.4734 26 34 30 -95.3831 -1.9887 26 34 34 175.1782 5.7027 26 36 26 -27.1497 -1.3519 26 36 28 -26.2168 -4.9347 26 36 32 -676.4286 -2.2045 26 36 34 6.3860 18.3618 26 38 26 252.1130 -16.8241 26 38 28 -378.5193 -7.1459 26 38 30 -272.6988 9.0132 26 38 32 -66.9991 10.1959 26 40 26 -123.5724 7.5712 26 40 28 298.2426 -20.1105 26 42 26 -55.6414 -14.5851 27 27 27 -7.4314 -21.0676 27 29 27 -102.7350 10.5043 27 29 29 -387.2310 1.7928 27 31 27 -211.5112 25.5674 27 31 29 -44.3919 13.9857 27 31 31 42.6328 4.1929 27 33 27 175.4979 -14.7962 27 33 29 23.6838 11.3730 27 33 31 -2.3313 14.6580 27 35 27 -271.7314 -7.0994 27 35 29 229.0741 4.2329 27 37 27 44.1237 30.5569 27 37 31 -468.4200 -3.3004 27 39 29 -362.5834 1.2875 27 41 27 -61.7290 18.7432 28 28 28 -232.1069 15.1373 28 30 28 -389.2337 -6.8791 28 30 30 -574.2001 -14.4383 28 32 28 -202.7897 -7.9802 28 32 30 -202.2819 14.3463 28 32 32 195.0352 0.2257 28 34 28 -191.1347 17.0809 28 40 28 -103.2370 0.0509 29 29 29 91.4680 -6.3622 29 31 29 373.2971 20.2655 29 31 31 -122.1463 15.7865 29 33 29 -342.7800 -8.5713 30 30 30 -231.5075 24.4953 30 32 30 132.9041 -2.4111 0 0 0 0.0 0.0 ; _shelx_fab_checksum 6194 _olex2_submission_special_instructions 'No special instructions were received' _publcif_funding_html ; ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' 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 Fe01 Fe 0.41051(3) 0.41051(3) 0.80725(5) 0.0540(13) Uani 1 2 d S T P . . Fe02 Fe 0.47595(4) 0.44392(3) 0.70146(3) 0.0557(10) Uani 1 1 d . . . . . Fe03 Fe 0.43327(4) 0.43327(4) 0.71404(5) 0.0584(14) Uani 1 2 d S T P . . Fe04 Fe 0.51263(4) 0.41078(4) 0.61594(4) 0.0666(11) Uani 1 1 d . U . . . Fe05 Fe 0.35899(4) 0.39101(4) 0.61489(6) 0.0722(15) Uani 1 2 d S TU P . . Fe06 Fe 0.500000 0.42519(4) 0.57481(4) 0.0740(15) Uani 1 2 d S TU P . . Fe07 Fe 0.375000 0.375000 0.65462(8) 0.070(2) Uani 1 4 d S TU P . . O15L O 0.47832(16) 0.42970(14) 0.72473(16) 0.051(4) Uani 1 1 d . U . . . O10L O 0.47781(15) 0.45640(16) 0.67666(16) 0.057(4) Uani 1 1 d . . . . . O1W O 0.39857(13) 0.39857(13) 0.78376(18) 0.051(5) Uani 1 2 d S T P . . O13L O 0.43927(19) 0.41406(19) 0.6973(2) 0.074(6) Uani 1 1 d . . . . . O2B O 0.375000 0.375000 0.6287(3) 0.063(7) Uani 1 4 d S TU P . . O17L O 0.41173(15) 0.38441(16) 0.81675(15) 0.057(4) Uani 1 1 d . . . . . O12L O 0.46746(19) 0.42090(16) 0.68775(15) 0.053(4) Uani 1 1 d . . . . . O8L O 0.41328(15) 0.36516(17) 0.63094(19) 0.069(4) Uani 1 1 d . . . . . O3W O 0.41392(13) 0.41392(13) 0.7232(2) 0.059(5) Uani 1 2 d S T P . . O16L O 0.43376(16) 0.40750(16) 0.79416(15) 0.063(4) Uani 1 1 d . . . . . O2L O 0.52897(16) 0.42834(16) 0.57676(17) 0.065(4) Uani 1 1 d . . . . . O2W O 0.50252(14) 0.43596(13) 0.69691(14) 0.059(4) Uani 1 1 d . . . . . O4W O 0.52658(14) 0.41513(14) 0.64121(14) 0.060(4) Uani 1 1 d . . . . . O7L O 0.50418(18) 0.43570(17) 0.62015(16) 0.063(4) Uani 1 1 d . . . . . O4L O 0.47636(17) 0.38175(19) 0.6140(2) 0.073(5) Uani 1 1 d . . . . . O11L O 0.48684(15) 0.46542(14) 0.71586(15) 0.058(4) Uani 1 1 d . . . . . O4B O 0.42117(18) 0.42117(18) 0.82883(18) 0.060(9) Uani 1 6 d S T P . . O5L O 0.4913(2) 0.4033(2) 0.63103(19) 0.085(6) Uani 1 1 d . . . . . O3L O 0.53582(16) 0.41769(16) 0.60504(18) 0.072(4) Uani 1 1 d . . . . . C32 C 0.41260(11) 0.36076(13) 0.83740(11) 0.054(8) Uani 1 2 d DS TU P . . O3B O 0.45061(13) 0.45061(13) 0.7057(2) 0.056(5) Uani 1 2 d S T P . . O14L O 0.44927(19) 0.42276(18) 0.73274(18) 0.081(4) Uani 1 1 d . U . . . O6L O 0.49367(19) 0.44615(19) 0.5931(2) 0.079(5) Uani 1 1 d . . . . . O9L O 0.40178(18) 0.37630(18) 0.65706(19) 0.080(5) Uani 1 1 d . U . . . O1L O 0.59996(16) 0.40165(18) 0.62112(17) 0.087(5) Uani 1 1 d . . . . . O7W O 0.375000 0.375000 0.6830(3) 0.086(9) Uani 1 4 d S T P . . O1B O 0.500000 0.40606(16) 0.59394(16) 0.068(5) Uani 1 2 d S TU P . . C24 C 0.48023(14) 0.50363(12) 0.74637(12) 0.040(8) Uani 1 2 d DS TU P . . H24 H 0.469734 0.509028 0.740972 0.048 Uiso 1 2 calc R U P . . O5W O 0.34196(17) 0.40804(17) 0.6012(2) 0.100(7) Uani 1 2 d S T P . . C31 C 0.42082(16) 0.3773(2) 0.82918(16) 0.063(10) Uani 1 2 d DS TU P . . C13 C 0.4797(3) 0.3916(3) 0.6285(3) 0.059(7) Uani 1 1 d D U . . . C30 C 0.4507(2) 0.4076(3) 0.7993(2) 0.052(9) Uani 1 2 d DS TU P . . C18 C 0.4356(2) 0.39226(19) 0.6669(2) 0.066(6) Uani 1 1 d DG U . . . H18 H 0.426121 0.392861 0.675708 0.080 Uiso 1 1 calc R U . . . C20 C 0.4521(3) 0.40111(16) 0.67002(16) 0.052(6) Uani 1 1 d DG U . . . C19 C 0.46597(17) 0.40023(17) 0.6571(2) 0.060(6) Uani 1 1 d DG U . . . H19 H 0.477244 0.406277 0.659237 0.071 Uiso 1 1 calc R U . . . C14 C 0.4633(2) 0.3905(2) 0.6410(2) 0.045(6) Uani 1 1 d DG U . . . C15 C 0.4468(3) 0.38165(15) 0.63784(17) 0.058(6) Uani 1 1 d DG U . . . H15 H 0.445037 0.375006 0.626838 0.069 Uiso 1 1 calc R U . . . C16 C 0.43297(18) 0.38253(15) 0.6508(3) 0.084(7) Uani 1 1 d DG U . . . C27 C 0.49053(18) 0.4228(3) 0.75947(18) 0.049(7) Uani 1 2 d DS TU P . . H27 H 0.499155 0.427202 0.750845 0.059 Uiso 1 2 calc R U P . . C29 C 0.46464(19) 0.41277(16) 0.78536(19) 0.031(7) Uani 1 2 d DS TU P . . C28 C 0.45951(17) 0.41495(16) 0.76713(18) 0.036(5) Uani 1 1 d D U . . . H28 H 0.447128 0.413312 0.763629 0.043 Uiso 1 1 calc R U . . . C12 C 0.4680(2) 0.4680(2) 0.6690(3) 0.054(10) Uani 1 2 d DS TU P . . C8 C 0.48226(17) 0.45893(17) 0.6200(2) 0.045(6) Uani 1 1 d D U . . . C7 C 0.4948(3) 0.4470(3) 0.6093(4) 0.062(7) Uani 1 1 d D U . . . C21 C 0.4523(4) 0.4118(3) 0.6874(3) 0.060(7) Uani 1 1 d D U . . . C10 C 0.48117(14) 0.45791(14) 0.6391(2) 0.051(6) Uani 1 1 d D U . . . H10 H 0.488723 0.449579 0.645525 0.062 Uiso 1 1 calc R U . . . C25 C 0.4662(4) 0.4236(3) 0.7352(3) 0.065(6) Uani 1 1 d D U . . . C26 C 0.47258(18) 0.4195(2) 0.75407(18) 0.054(6) Uani 1 1 d D U . . . C33 C 0.42038(15) 0.35303(13) 0.85303(13) 0.070(9) Uani 1 2 d DS TU P . . H33 H 0.430915 0.358387 0.858387 0.084 Uiso 1 2 calc R U P . . C6 C 0.5404(3) 0.4232(2) 0.5896(4) 0.062(7) Uani 1 1 d D U . . . O6W O 0.500000 0.44537(17) 0.55463(17) 0.117(7) Uani 1 2 d S T P . . C22 C 0.47955(16) 0.47955(16) 0.7221(2) 0.057(8) Uani 1 2 d DS TU P . . C9 C 0.4711(2) 0.4711(2) 0.6105(3) 0.066(9) Uani 1 2 d DS TU P . . H9 H 0.471686 0.471686 0.597550 0.079 Uiso 1 2 calc R U P . . C23 C 0.48796(11) 0.48796(11) 0.73866(12) 0.036(7) Uani 1 2 d DS TU P . . C3 C 0.5723(2) 0.4145(2) 0.5958(2) 0.091(8) Uani 1 1 d D U . . . H3 H 0.568654 0.412151 0.608014 0.109 Uiso 1 1 calc R U . . . C11 C 0.46906(12) 0.46906(12) 0.6486(3) 0.045(8) Uani 1 2 d DS TU P . . C5 C 0.5595(2) 0.42043(17) 0.5829(2) 0.082(7) Uani 1 1 d D U . . . C17 C 0.4155(3) 0.3726(2) 0.6464(3) 0.091(9) Uani 1 1 d D U . . . C2 C 0.5905(2) 0.4121(3) 0.5905(2) 0.077(9) Uani 1 2 d DS TU P . . C4 C 0.5651(2) 0.4240(3) 0.5651(2) 0.070(9) Uani 1 2 d DS TU P . . H4 H 0.556618 0.429021 0.556618 0.084 Uiso 1 2 calc R U P . . C1 C 0.6042(3) 0.4059(4) 0.6042(3) 0.099(11) Uani 1 2 d DS TU P . . 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 Fe01 0.0544(19) 0.0544(19) 0.053(3) 0.0076(17) 0.0076(17) -0.005(2) Fe02 0.057(2) 0.056(2) 0.054(2) -0.0024(18) -0.0061(17) -0.0020(17) Fe03 0.059(2) 0.059(2) 0.057(3) -0.0008(18) -0.0008(18) -0.001(3) Fe04 0.054(2) 0.064(3) 0.082(3) -0.004(2) 0.011(2) 0.0051(19) Fe05 0.069(2) 0.069(2) 0.079(3) 0.002(2) -0.002(2) -0.002(3) Fe06 0.082(3) 0.070(2) 0.070(2) -0.003(3) 0.0134(19) 0.0134(19) Fe07 0.066(3) 0.066(3) 0.079(5) 0.000 0.000 -0.006(4) O15L 0.055(9) 0.049(8) 0.048(9) 0.027(7) 0.000(7) -0.016(7) O10L 0.059(10) 0.075(11) 0.037(9) 0.005(8) 0.008(7) -0.010(8) O1W 0.056(7) 0.056(7) 0.042(11) -0.013(7) -0.013(7) 0.001(9) O13L 0.054(11) 0.081(12) 0.087(13) -0.041(10) -0.001(9) -0.015(10) O2B 0.078(10) 0.078(10) 0.034(14) 0.000 0.000 0.030(14) O17L 0.068(11) 0.038(8) 0.064(10) -0.001(8) -0.008(8) 0.000(8) O12L 0.072(10) 0.042(9) 0.043(9) -0.005(8) 0.033(8) -0.005(8) O8L 0.048(9) 0.081(11) 0.078(11) 0.005(9) 0.008(9) -0.020(8) O3W 0.047(7) 0.047(7) 0.083(13) -0.003(7) -0.003(7) 0.005(10) O16L 0.037(9) 0.102(11) 0.050(10) 0.000(8) 0.011(9) 0.014(9) O2L 0.043(9) 0.079(10) 0.074(10) -0.017(8) 0.022(8) -0.010(8) O2W 0.069(9) 0.043(8) 0.066(9) 0.018(7) -0.015(7) 0.006(7) O4W 0.056(8) 0.053(8) 0.072(9) 0.005(7) 0.003(7) -0.008(7) O7L 0.093(11) 0.065(11) 0.032(9) -0.020(8) -0.008(8) 0.011(9) O4L 0.063(10) 0.087(12) 0.068(11) 0.016(9) -0.009(10) -0.015(9) O11L 0.068(9) 0.040(8) 0.068(9) -0.012(7) -0.022(8) 0.002(8) O4B 0.060(9) 0.060(9) 0.060(9) 0.020(10) 0.020(10) -0.020(10) O5L 0.097(14) 0.076(12) 0.083(12) -0.014(10) 0.008(11) -0.023(10) O3L 0.070(10) 0.074(10) 0.072(10) 0.001(9) 0.035(9) 0.000(8) C32 0.043(10) 0.077(19) 0.043(10) 0.009(10) 0.019(15) -0.009(10) O3B 0.053(8) 0.053(8) 0.063(12) -0.003(7) -0.003(7) -0.016(11) O14L 0.065(10) 0.087(10) 0.091(10) 0.033(8) 0.008(10) 0.007(10) O6L 0.089(12) 0.086(12) 0.060(11) -0.012(11) -0.006(11) 0.023(9) O9L 0.060(8) 0.094(9) 0.087(9) -0.018(7) -0.024(7) 0.003(7) O1L 0.060(10) 0.115(12) 0.085(11) 0.049(10) 0.003(9) 0.017(9) O7W 0.120(14) 0.120(14) 0.019(15) 0.000 0.000 0.022(19) O1B 0.030(9) 0.087(7) 0.087(7) -0.027(10) 0.014(6) 0.014(6) C24 0.049(18) 0.035(10) 0.035(10) 0.009(14) -0.010(10) 0.010(10) O5W 0.106(10) 0.106(10) 0.086(15) 0.013(9) -0.013(9) 0.014(14) C31 0.045(14) 0.10(3) 0.045(14) -0.008(12) 0.02(2) 0.008(12) C13 0.06(2) 0.045(17) 0.07(2) -0.022(17) -0.013(17) 0.017(16) C30 0.065(13) 0.027(17) 0.065(13) -0.005(12) -0.02(2) 0.005(12) C18 0.073(16) 0.057(15) 0.069(16) 0.012(12) 0.029(14) 0.014(13) C20 0.030(13) 0.072(14) 0.054(15) 0.015(13) -0.008(14) -0.035(12) C19 0.043(14) 0.093(15) 0.043(14) 0.022(13) 0.009(13) -0.034(12) C14 0.031(14) 0.065(14) 0.039(14) -0.029(12) -0.011(13) -0.002(12) C15 0.077(16) 0.052(13) 0.044(14) -0.035(12) -0.019(13) 0.023(14) C16 0.107(18) 0.069(15) 0.075(17) -0.025(14) -0.006(16) -0.025(14) C27 0.048(8) 0.052(11) 0.048(8) 0.000(6) 0.004(9) 0.000(6) C29 0.033(7) 0.028(10) 0.033(7) 0.009(6) -0.008(9) -0.009(6) C28 0.040(13) 0.037(11) 0.031(13) 0.002(10) -0.029(12) -0.008(10) C12 0.045(13) 0.045(13) 0.07(3) -0.018(15) -0.018(15) 0.017(18) C8 0.045(9) 0.042(9) 0.048(9) 0.012(8) 0.012(8) -0.009(8) C7 0.049(16) 0.061(18) 0.08(2) -0.010(19) -0.034(17) -0.018(13) C21 0.09(2) 0.046(18) 0.045(19) 0.016(14) -0.02(2) -0.023(18) C10 0.048(13) 0.055(14) 0.051(15) 0.021(12) -0.004(12) -0.007(11) C25 0.069(14) 0.055(11) 0.070(12) 0.003(11) 0.002(14) -0.004(13) C26 0.069(15) 0.053(12) 0.041(14) -0.023(12) 0.022(14) 0.002(12) C33 0.05(2) 0.081(13) 0.081(13) -0.021(19) 0.014(11) 0.014(11) C6 0.062(11) 0.060(10) 0.065(10) -0.017(9) -0.012(9) 0.002(9) O6W 0.136(18) 0.107(10) 0.107(10) 0.024(14) 0.020(11) 0.020(11) C22 0.059(9) 0.059(9) 0.053(12) 0.006(6) 0.006(6) 0.001(9) C9 0.063(12) 0.063(12) 0.07(2) 0.023(11) 0.023(11) -0.026(17) C23 0.042(7) 0.042(7) 0.024(11) -0.003(6) -0.003(6) 0.009(9) C3 0.072(17) 0.107(17) 0.093(18) -0.012(14) 0.038(16) -0.002(15) C11 0.038(11) 0.038(11) 0.06(2) -0.010(11) -0.010(11) -0.009(14) C5 0.091(17) 0.074(14) 0.081(16) -0.028(14) 0.022(17) 0.003(14) C17 0.13(2) 0.071(19) 0.069(19) -0.029(16) -0.03(2) 0.017(17) C2 0.070(12) 0.09(2) 0.070(12) 0.022(13) 0.020(19) 0.022(13) C4 0.088(14) 0.034(17) 0.088(14) -0.007(12) 0.01(2) -0.007(12) C1 0.101(14) 0.10(2) 0.101(14) 0.023(14) 0.00(2) 0.023(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0024 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3050 0.8876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0086 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O17L Fe01 O1W 84.7(4) 110 . ? O17L Fe01 O1W 84.7(4) . . ? O17L Fe01 O17L 88.0(6) . 110 ? O16L Fe01 O1W 85.1(4) 110 . ? O16L Fe01 O1W 85.1(4) . . ? O16L Fe01 O17L 91.3(5) 110 110 ? O16L Fe01 O17L 169.8(5) . 110 ? O16L Fe01 O17L 169.8(5) 110 . ? O16L Fe01 O17L 91.3(5) . . ? O16L Fe01 O16L 87.5(7) . 110 ? O4B Fe01 O1W 179.2(9) . . ? O4B Fe01 O17L 94.7(6) . . ? O4B Fe01 O17L 94.7(6) . 110 ? O4B Fe01 O16L 95.4(6) . 110 ? O4B Fe01 O16L 95.4(6) . . ? O15L Fe02 O10L 170.0(5) . . ? O15L Fe02 O12L 90.9(4) . . ? O15L Fe02 O2W 84.8(4) . . ? O15L Fe02 O11L 85.9(4) . . ? O10L Fe02 O12L 87.3(4) . . ? O10L Fe02 O2W 85.4(4) . . ? O10L Fe02 O11L 95.0(4) . . ? O12L Fe02 O2W 88.5(5) . . ? O11L Fe02 O12L 174.1(5) . . ? O11L Fe02 O2W 86.2(4) . . ? O3B Fe02 O15L 94.4(5) . . ? O3B Fe02 O10L 95.4(5) . . ? O3B Fe02 O12L 89.8(5) . . ? O3B Fe02 O2W 178.1(5) . . ? O3B Fe02 O11L 95.4(5) . . ? O13L Fe03 O13L 85.9(8) 110 . ? O13L Fe03 O3W 82.2(6) . . ? O13L Fe03 O3W 82.2(6) 110 . ? O13L Fe03 O14L 167.3(6) . 110 ? O13L Fe03 O14L 91.2(6) 110 110 ? O13L Fe03 O14L 167.3(6) 110 . ? O13L Fe03 O14L 91.2(6) . . ? O3B Fe03 O13L 97.7(6) . . ? O3B Fe03 O13L 97.7(6) . 110 ? O3B Fe03 O3W 179.8(8) . . ? O3B Fe03 O14L 95.0(5) . . ? O3B Fe03 O14L 95.0(5) . 110 ? O14L Fe03 O3W 85.2(5) . . ? O14L Fe03 O3W 85.2(5) 110 . ? O14L Fe03 O14L 88.9(8) . 110 ? O7L Fe04 O4W 82.8(5) . . ? O7L Fe04 O4L 165.1(6) . 19_666 ? O7L Fe04 O5L 85.4(5) . . ? O4L Fe04 O4W 82.5(5) 19_666 . ? O5L Fe04 O4W 86.3(5) . . ? O5L Fe04 O4L 91.1(5) . 19_666 ? O3L Fe04 O4W 84.2(5) . . ? O3L Fe04 O7L 95.7(5) . . ? O3L Fe04 O4L 85.3(5) . 19_666 ? O3L Fe04 O5L 170.2(6) . . ? O1B Fe04 O4W 177.8(6) . . ? O1B Fe04 O7L 98.7(5) . . ? O1B Fe04 O4L 95.9(6) . 19_666 ? O1B Fe04 O5L 92.2(5) . . ? O1B Fe04 O3L 97.2(5) . . ? O2B Fe05 O8L 92.8(5) . 110 ? O2B Fe05 O8L 92.8(5) . 26_554 ? O2B Fe05 O1L 94.3(5) . 101_666 ? O2B Fe05 O1L 94.3(5) . 41_445 ? O2B Fe05 O5W 178.3(8) . . ? O8L Fe05 O8L 91.3(7) 110 26_554 ? O1L Fe05 O8L 172.4(6) 41_445 110 ? O1L Fe05 O8L 85.7(5) 41_445 26_554 ? O1L Fe05 O8L 172.4(6) 101_666 26_554 ? O1L Fe05 O8L 85.7(5) 101_666 110 ? O1L Fe05 O1L 96.5(8) 41_445 101_666 ? O1L Fe05 O5W 86.9(5) 41_445 . ? O1L Fe05 O5W 86.9(5) 101_666 . ? O5W Fe05 O8L 86.0(5) . 110 ? O5W Fe05 O8L 86.0(5) . 26_554 ? O2L Fe06 O2L 176.7(8) 19_666 . ? O6L Fe06 O2L 95.6(5) 19_666 19_666 ? O6L Fe06 O2L 84.1(5) . 19_666 ? O6L Fe06 O2L 95.6(5) . . ? O6L Fe06 O2L 84.1(5) 19_666 . ? O6L Fe06 O6L 172.5(9) 19_666 . ? O1B Fe06 O2L 91.7(4) . . ? O1B Fe06 O2L 91.7(4) . 19_666 ? O1B Fe06 O6L 93.8(4) . . ? O1B Fe06 O6L 93.8(4) . 19_666 ? O1B Fe06 O6W 180.0(7) . . ? O6W Fe06 O2L 88.3(4) . . ? O6W Fe06 O2L 88.3(4) . 19_666 ? O6W Fe06 O6L 86.2(4) . 19_666 ? O6W Fe06 O6L 86.2(4) . . ? O2B Fe07 O9L 95.2(5) . 26_554 ? O2B Fe07 O9L 95.2(5) . 157_665 ? O2B Fe07 O9L 95.2(5) . . ? O2B Fe07 O9L 95.2(5) . 110 ? O2B Fe07 O7W 180.0 . . ? O9L Fe07 O9L 95.0(8) 110 26_554 ? O9L Fe07 O9L 84.0(8) 26_554 157_665 ? O9L Fe07 O9L 84.0(8) 110 . ? O9L Fe07 O9L 169.6(9) 26_554 . ? O9L Fe07 O9L 95.1(8) 157_665 . ? O9L Fe07 O9L 169.6(9) 110 157_665 ? O9L Fe07 O7W 84.8(5) 157_665 . ? O9L Fe07 O7W 84.8(5) 26_554 . ? O9L Fe07 O7W 84.8(5) . . ? O9L Fe07 O7W 84.8(5) 110 . ? C25 O15L Fe02 130.0(12) . . ? C12 O10L Fe02 132.0(15) . . ? C21 O13L Fe03 131.7(15) . . ? Fe05 O2B Fe05 117.3(10) 26_554 . ? Fe07 O2B Fe05 121.4(5) . . ? Fe07 O2B Fe05 121.4(5) . 26_554 ? C31 O17L Fe01 132.0(12) . . ? C21 O12L Fe02 133.7(12) . . ? C17 O8L Fe05 134.8(13) . 26_554 ? C30 O16L Fe01 133.4(13) . . ? C6 O2L Fe06 130.5(12) . . ? C7 O7L Fe04 130.2(11) . . ? C13 O4L Fe04 127.9(13) . 19_666 ? C22 O11L Fe02 130.9(11) . . ? Fe01 O4B Fe01 120.00(2) . 32_645 ? Fe01 O4B Fe01 120.00(2) 83_456 32_645 ? Fe01 O4B Fe01 120.00(2) . 83_456 ? C13 O5L Fe04 130.9(15) . . ? C6 O3L Fe04 133.7(13) . . ? C33 C32 C31 119.9(4) . . ? C33 C32 C31 119.9(4) 58_545 . ? C33 C32 C33 120.2(7) 58_545 . ? Fe02 O3B Fe02 117.0(7) . 110 ? Fe03 O3B Fe02 121.5(4) . . ? Fe03 O3B Fe02 121.5(4) . 110 ? C25 O14L Fe03 132.4(14) . . ? C7 O6L Fe06 131.3(16) . . ? C17 O9L Fe07 134.8(13) . . ? C1 O1L Fe05 138.7(15) . 105_666 ? Fe04 O1B Fe04 123.5(9) 19_666 . ? Fe04 O1B Fe06 118.3(5) . . ? Fe04 O1B Fe06 118.3(5) 19_666 . ? C23 C24 H24 120.0 . . ? C23 C24 H24 120.0 83_456 . ? C23 C24 C23 119.9(7) 83_456 . ? O17L C31 O17L 127(2) . 190_657 ? O17L C31 C32 115.1(10) 190_657 . ? O17L C31 C32 115.1(10) . . ? O4L C13 C14 108.1(19) . . ? O5L C13 O4L 130(2) . . ? O5L C13 C14 120(2) . . ? O16L C30 O16L 124(2) 190_657 . ? O16L C30 C29 117.3(11) 190_657 . ? O16L C30 C29 117.3(11) . . ? C20 C18 H18 120.0 . . ? C20 C18 C16 120.0 . . ? C16 C18 H18 120.0 . . ? C18 C20 C21 113.2(18) . . ? C19 C20 C18 120.0 . . ? C19 C20 C21 126.7(18) . . ? C20 C19 H19 120.0 . . ? C20 C19 C14 120.0 . . ? C14 C19 H19 120.0 . . ? C19 C14 C13 112.0(17) . . ? C19 C14 C15 120.0 . . ? C15 C14 C13 127.9(17) . . ? C14 C15 H15 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C18 C16 C17 123.0(17) . . ? C15 C16 C18 120.0 . . ? C15 C16 C17 117.0(17) . . ? C26 C27 H27 119.8 . . ? C26 C27 H27 119.8 190_657 . ? C26 C27 C26 120.4(13) . 190_657 ? C28 C29 C30 119.9(7) 190_657 . ? C28 C29 C30 119.9(6) . . ? C28 C29 C28 120.1(13) 190_657 . ? C29 C28 H28 120.0 . . ? C26 C28 C29 119.9(9) . . ? C26 C28 H28 120.0 . . ? O10L C12 O10L 126(3) . 110 ? O10L C12 C11 117.1(13) . . ? O10L C12 C11 117.1(13) 110 . ? C10 C8 C7 121.9(14) . . ? C9 C8 C7 118.1(15) . . ? C9 C8 C10 120.0(9) . . ? O7L C7 C8 111.3(19) . . ? O6L C7 O7L 126.9(19) . . ? O6L C7 C8 121(2) . . ? O13L C21 O12L 126.4(19) . . ? O13L C21 C20 125(2) . . ? O12L C21 C20 107(2) . . ? C8 C10 H10 119.9 . . ? C11 C10 C8 120.2(9) . . ? C11 C10 H10 119.9 . . ? O15L C25 C26 115(2) . . ? O14L C25 O15L 128.8(18) . . ? O14L C25 C26 116(2) . . ? C27 C26 C28 119.6(9) . . ? C27 C26 C25 121.8(15) . . ? C28 C26 C25 117.9(14) . . ? C32 C33 C32 119.8(7) 79 . ? C32 C33 H33 120.1 . . ? C32 C33 H33 120.1 79 . ? O2L C6 C5 114(2) . . ? O3L C6 O2L 124.8(18) . . ? O3L C6 C5 120(2) . . ? O11L C22 O11L 125.0(18) 110 . ? O11L C22 C23 117.5(9) . . ? O11L C22 C23 117.5(9) 110 . ? C8 C9 C8 119.8(14) 110 . ? C8 C9 H9 120.1 110 . ? C8 C9 H9 120.1 . . ? C24 C23 C24 120.1(7) 32_645 . ? C24 C23 C22 120.0(3) . . ? C24 C23 C22 120.0(3) 32_645 . ? C5 C3 H3 120.3 . . ? C5 C3 C2 119.5(9) . . ? C2 C3 H3 120.3 . . ? C10 C11 C12 120.1(7) . . ? C10 C11 C12 120.1(7) 110 . ? C10 C11 C10 119.8(13) 110 . ? C3 C5 C6 116.6(14) . . ? C4 C5 C6 123.7(16) . . ? C4 C5 C3 119.6(9) . . ? O8L C17 O9L 121.8(18) . . ? O8L C17 C16 120(2) . . ? O9L C17 C16 115.5(19) . . ? C3 C2 C3 120.5(14) 120 . ? C3 C2 C1 119.7(7) . . ? C3 C2 C1 119.7(7) 120 . ? C5 C4 C5 120.9(14) 120 . ? C5 C4 H4 119.5 120 . ? C5 C4 H4 119.5 . . ? O1L C1 O1L 113(2) 120 . ? O1L C1 C2 123.3(12) 120 . ? O1L C1 C2 123.3(12) . . ? 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 Fe01 O1W 2.12(2) . ? Fe01 O17L 2.04(2) . ? Fe01 O17L 2.04(2) 110 ? Fe01 O16L 1.966(19) 110 ? Fe01 O16L 1.966(19) . ? Fe01 O4B 1.927(15) . ? Fe02 O15L 2.004(19) . ? Fe02 O10L 2.04(2) . ? Fe02 O12L 2.06(2) . ? Fe02 O2W 2.058(19) . ? Fe02 O11L 2.055(19) . ? Fe02 O3B 1.945(17) . ? Fe03 O13L 1.92(2) 110 ? Fe03 O13L 1.92(2) . ? Fe03 O3W 2.11(2) . ? Fe03 O3B 1.89(2) . ? Fe03 O14L 1.96(2) . ? Fe03 O14L 1.96(2) 110 ? Fe04 O4W 2.14(2) . ? Fe04 O7L 1.95(2) . ? Fe04 O4L 2.00(2) 19_666 ? Fe04 O5L 1.99(2) . ? Fe04 O3L 1.94(2) . ? Fe04 O1B 1.889(17) . ? Fe05 O2B 1.941(19) . ? Fe05 O8L 2.06(2) 26_554 ? Fe05 O8L 2.06(2) 110 ? Fe05 O1L 2.01(2) 101_666 ? Fe05 O1L 2.01(2) 41_445 ? Fe05 O5W 2.03(2) . ? Fe06 O2L 2.14(2) . ? Fe06 O2L 2.14(2) 19_666 ? Fe06 O6L 2.09(2) 19_666 ? Fe06 O6L 2.09(2) . ? Fe06 O1B 1.98(2) . ? Fe06 O6W 2.09(2) . ? Fe07 O2B 1.90(2) . ? Fe07 O9L 1.97(2) . ? Fe07 O9L 1.97(2) 110 ? Fe07 O9L 1.97(2) 157_665 ? Fe07 O9L 1.97(2) 26_554 ? Fe07 O7W 2.08(3) . ? O15L C25 1.26(2) . ? O10L C12 1.246(17) . ? O13L C21 1.21(2) . ? O17L C31 1.243(16) . ? O12L C21 1.29(3) . ? O8L C17 1.27(2) . ? O16L C30 1.297(16) . ? O2L C6 1.31(2) . ? O7L C7 1.34(2) . ? O4L C13 1.30(2) . ? O11L C22 1.250(15) . ? O5L C13 1.22(2) . ? O3L C6 1.25(2) . ? C32 C31 1.48(2) . ? C32 C33 1.398(12) . ? C32 C33 1.398(11) 58_545 ? O14L C25 1.25(2) . ? O6L C7 1.19(2) . ? O9L C17 1.30(2) . ? O1L C1 1.316(19) . ? C24 H24 0.9500 . ? C24 C23 1.398(12) 83_456 ? C24 C23 1.398(11) . ? C13 C14 1.510(19) . ? C30 C29 1.49(2) . ? C18 H18 0.9500 . ? C18 C20 1.3900 . ? C18 C16 1.3900 . ? C20 C19 1.3900 . ? C20 C21 1.494(19) . ? C19 H19 0.9500 . ? C19 C14 1.3900 . ? C14 C15 1.3900 . ? C15 H15 0.9500 . ? C15 C16 1.3900 . ? C16 C17 1.50(2) . ? C27 H27 0.9500 . ? C27 C26 1.393(14) 190_657 ? C27 C26 1.393(14) . ? C29 C28 1.395(14) . ? C29 C28 1.395(14) 190_657 ? C28 H28 0.9500 . ? C28 C26 1.393(15) . ? C12 C11 1.50(2) . ? C8 C7 1.496(19) . ? C8 C10 1.397(15) . ? C8 C9 1.396(14) . ? C10 H10 0.9500 . ? C10 C11 1.391(14) . ? C25 C26 1.486(19) . ? C33 H33 0.9500 . ? C6 C5 1.495(19) . ? C22 C23 1.49(2) . ? C9 H9 0.9500 . ? C3 H3 0.9500 . ? C3 C5 1.398(16) . ? C3 C2 1.400(14) . ? C5 C4 1.391(15) . ? C2 C1 1.48(2) . ? C4 H4 0.9500 . ? 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 Fe01 O17L C31 O17L -7(3) . . . 190_657 ? Fe01 O17L C31 C32 154.0(9) . . . . ? Fe01 O16L C30 O16L 10(3) . . . 190_657 ? Fe01 O16L C30 C29 -154.4(9) . . . . ? Fe02 O15L C25 O14L 10(3) . . . . ? Fe02 O15L C25 C26 -159.5(11) . . . . ? Fe02 O10L C12 O10L 17(3) . . . 110 ? Fe02 O10L C12 C11 -157.5(9) . . . . ? Fe02 O12L C21 O13L -8(3) . . . . ? Fe02 O12L C21 C20 158.6(10) . . . . ? Fe02 O11L C22 O11L -26(3) . . . 110 ? Fe02 O11L C22 C23 151.7(8) . . . . ? Fe03 O13L C21 O12L 11(3) . . . . ? Fe03 O13L C21 C20 -152.8(13) . . . . ? Fe03 O14L C25 O15L -11(3) . . . . ? Fe03 O14L C25 C26 159.0(12) . . . . ? Fe04 O7L C7 O6L -21(3) . . . . ? Fe04 O7L C7 C8 146.3(12) . . . . ? Fe04 O4L C13 O5L -8(3) 19_666 . . . ? Fe04 O4L C13 C14 156.2(10) 19_666 . . . ? Fe04 O5L C13 O4L -9(3) . . . . ? Fe04 O5L C13 C14 -171.5(10) . . . . ? Fe04 O3L C6 O2L 11(3) . . . . ? Fe04 O3L C6 C5 -155.5(10) . . . . ? Fe05 O8L C17 O9L 9(3) 26_554 . . . ? Fe05 O8L C17 C16 -152.6(10) 26_554 . . . ? Fe05 O1L C1 O1L -20(4) 105_666 . . 120 ? Fe05 O1L C1 C2 151.1(18) 105_666 . . . ? Fe06 O2L C6 O3L -12(2) . . . . ? Fe06 O2L C6 C5 154.9(8) . . . . ? Fe06 O6L C7 O7L 15(3) . . . . ? Fe06 O6L C7 C8 -151.6(13) . . . . ? Fe07 O9L C17 O8L -7(3) . . . . ? Fe07 O9L C17 C16 156.0(10) . . . . ? O15L C25 C26 C27 1(3) . . . . ? O15L C25 C26 C28 172.0(14) . . . . ? O10L C12 C11 C10 177.4(17) . . . 110 ? O10L C12 C11 C10 -177.5(17) 110 . . . ? O10L C12 C11 C10 -2.2(16) . . . . ? O10L C12 C11 C10 2.2(16) 110 . . 110 ? O13L Fe03 O3B Fe02 47.0(9) 110 . . 110 ? O13L Fe03 O3B Fe02 133.9(8) . . . 110 ? O13L Fe03 O3B Fe02 -133.9(8) 110 . . . ? O13L Fe03 O3B Fe02 -47.0(9) . . . . ? O16L C30 C29 C28 8.1(15) 190_657 . . 190_657 ? O16L C30 C29 C28 173.5(16) . . . 190_657 ? O16L C30 C29 C28 -8.1(15) . . . . ? O16L C30 C29 C28 -173.5(16) 190_657 . . . ? O2L C6 C5 C3 -178.6(15) . . . . ? O2L C6 C5 C4 3.8(16) . . . . ? O7L Fe04 O1B Fe04 -135.5(4) . . . 19_666 ? O7L Fe04 O1B Fe06 44.5(4) . . . . ? O4L Fe04 O1B Fe04 41.6(4) 19_666 . . 19_666 ? O4L Fe04 O1B Fe06 -138.4(4) 19_666 . . . ? O4L C13 C14 C19 178.1(11) . . . . ? O4L C13 C14 C15 -3.8(19) . . . . ? O11L C22 C23 C24 1.3(13) . . . 32_645 ? O11L C22 C23 C24 -1.3(13) 110 . . . ? O11L C22 C23 C24 179.1(15) 110 . . 32_645 ? O11L C22 C23 C24 -179.1(15) . . . . ? O5L Fe04 O1B Fe04 -49.8(4) . . . 19_666 ? O5L Fe04 O1B Fe06 130.2(4) . . . . ? O5L C13 C14 C19 -16(2) . . . . ? O5L C13 C14 C15 162.1(15) . . . . ? O3L Fe04 O1B Fe04 127.6(4) . . . 19_666 ? O3L Fe04 O1B Fe06 -52.4(4) . . . . ? O3L C6 C5 C3 -10.9(13) . . . . ? O3L C6 C5 C4 171.5(19) . . . . ? O14L Fe03 O3B Fe02 -134.2(8) . . . 110 ? O14L Fe03 O3B Fe02 -44.9(9) 110 . . 110 ? O14L Fe03 O3B Fe02 44.9(9) . . . . ? O14L Fe03 O3B Fe02 134.2(8) 110 . . . ? O14L C25 C26 C27 -169.6(18) . . . . ? O14L C25 C26 C28 1(2) . . . . ? O9L Fe07 O2B Fe05 47.8(4) 26_554 . . . ? O9L Fe07 O2B Fe05 132.2(4) 157_665 . . . ? O9L Fe07 O2B Fe05 -132.2(4) . . . . ? O9L Fe07 O2B Fe05 -47.8(4) 110 . . . ? O9L Fe07 O2B Fe05 -47.8(4) 157_665 . . 26_554 ? O9L Fe07 O2B Fe05 132.2(4) 110 . . 26_554 ? O9L Fe07 O2B Fe05 47.8(4) . . . 26_554 ? O9L Fe07 O2B Fe05 -132.2(4) 26_554 . . 26_554 ? C31 C32 C33 C32 -179.8(10) . . . 79 ? C13 C14 C15 C16 -178.0(12) . . . . ? C30 C29 C28 C26 -179.2(11) . . . . ? C18 C20 C19 C14 0.0 . . . . ? C18 C20 C21 O13L -6(2) . . . . ? C18 C20 C21 O12L -172.9(11) . . . . ? C18 C16 C17 O8L 174.5(13) . . . . ? C18 C16 C17 O9L 11.6(15) . . . . ? C20 C18 C16 C15 0.0 . . . . ? C20 C18 C16 C17 -179.9(6) . . . . ? C20 C19 C14 C13 178.3(11) . . . . ? C20 C19 C14 C15 0.0 . . . . ? C19 C20 C21 O13L 170.4(17) . . . . ? C19 C20 C21 O12L 3.6(19) . . . . ? C19 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C18 0.0 . . . . ? C14 C15 C16 C17 179.9(6) . . . . ? C15 C16 C17 O8L -5.4(15) . . . . ? C15 C16 C17 O9L -168.3(13) . . . . ? C16 C18 C20 C19 0.0 . . . . ? C16 C18 C20 C21 176.8(11) . . . . ? C29 C28 C26 C27 -3(2) . . . . ? C29 C28 C26 C25 -173.8(12) . . . . ? C28 C29 C28 C26 -0.8(18) 190_657 . . . ? C8 C10 C11 C12 -179.9(11) . . . . ? C8 C10 C11 C10 0.5(19) . . . 110 ? C7 C8 C10 C11 -178.9(12) . . . . ? C7 C8 C9 C8 179.0(12) . . . 110 ? C21 C20 C19 C14 -176.3(13) . . . . ? C10 C8 C7 O7L 1(2) . . . . ? C10 C8 C7 O6L 169.0(18) . . . . ? C10 C8 C9 C8 1(3) . . . 110 ? C26 C27 C26 C28 7(3) 190_657 . . . ? C26 C27 C26 C25 177.3(13) 190_657 . . . ? C33 C32 C31 O17L 171.5(16) 58_545 . . 190_657 ? C33 C32 C31 O17L 7.9(13) 58_545 . . . ? C33 C32 C31 O17L -171.5(16) . . . . ? C33 C32 C31 O17L -7.9(13) . . . 190_657 ? C33 C32 C33 C32 1(2) 58_545 . . 79 ? C6 C5 C4 C5 -177.2(12) . . . 120 ? C9 C8 C7 O7L -177.8(16) . . . . ? C9 C8 C7 O6L -9(3) . . . . ? C9 C8 C10 C11 -1(2) . . . . ? C23 C24 C23 C24 -1.3(19) 83_456 . . 32_645 ? C23 C24 C23 C22 179.1(9) 83_456 . . . ? C3 C5 C4 C5 5(3) . . . 120 ? C3 C2 C1 O1L 3(4) . . . . ? C3 C2 C1 O1L -173(2) 120 . . . ? C3 C2 C1 O1L 173(2) . . . 120 ? C3 C2 C1 O1L -3(4) 120 . . 120 ? C5 C3 C2 C3 -4(3) . . . 120 ? C5 C3 C2 C1 179.8(18) . . . . ? C2 C3 C5 C6 -178.3(15) . . . . ? C2 C3 C5 C4 -1(2) . . . . ?