#------------------------------------------------------------------------------ #$Date: 2022-03-03 20:25:17 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273246 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519339.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_4519339 loop_ _publ_author_name 'Linford-Wood, Thomas G.' 'Mahon, Mary F.' 'Grayson, Matthew N.' 'Webster, Ruth L.' _publ_section_title ; Iron-Catalyzed H/D Exchange of Primary Silanes, Secondary Silanes, and Tertiary Siloxanes ; _journal_name_full 'ACS Catalysis' _journal_page_first 2979 _journal_page_last 2985 _journal_paper_doi 10.1021/acscatal.2c00224 _journal_year 2022 _chemical_formula_moiety 'C42 H52 Fe2 N4' _chemical_formula_sum 'C42 H52 Fe2 N4' _chemical_formula_weight 724.57 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-11-15 _audit_creation_method ; Olex2 1.5 (compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.9805(5) _cell_length_b 16.4818(4) _cell_length_c 10.6196(2) _cell_measurement_reflns_used 7134 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 72.1260 _cell_measurement_theta_min 4.5730 _cell_volume 3847.25(15) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0642 _diffrn_reflns_av_unetI/netI 0.0277 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 43158 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.586 _diffrn_reflns_theta_min 4.624 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 6.290 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.96853 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.251 _exptl_crystal_description block _exptl_crystal_F_000 1536 _exptl_crystal_size_max 0.162 _exptl_crystal_size_mid 0.119 _exptl_crystal_size_min 0.085 _refine_diff_density_max 1.060 _refine_diff_density_min -0.319 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 283 _refine_ls_number_reflns 3952 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0390 _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^)+(0.0511P)^2^+1.7443P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0969 _refine_ls_wR_factor_ref 0.1002 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3497 _reflns_number_total 3952 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs2c00224_si_002.cif _cod_data_source_block s21rlw36 _cod_database_code 4519339 _shelxl_version_number 2014-3 _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. ; _shelx_estimated_absorpt_t_max 0.617 _shelx_estimated_absorpt_t_min 0.429 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C17-C12 \\sim C18-C16 with sigma of 0.02 C11-C13 \\sim C11-C15 with sigma of 0.04 C12-C11 \\sim C16-C11 with sigma of 0.02 C12-C13 \\sim C16-C15 with sigma of 0.02 C17-C11 \\sim C18-C11 with sigma of 0.04 C17-C13 \\sim C18-C15 with sigma of 0.04 3. Others Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C11(0.5) C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) 4.a Aromatic/amide H refined with riding coordinates: C3(H3), C8(H8), C9(H9), C21(H21), C24(H24), C25(H25), C26(H26), C13(H13), C14(H14), C15(H15) 4.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C18(H18A,H18B, H18C) ; _shelx_res_file ; TITL s21rlw36 CELL 1.54184 21.9805 16.4818 10.6196 90 90 90 ZERR 4 0.0005 0.0004 0.0002 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H Fe N UNIT 168 208 8 16 SADI C17 C12 C18 C16 SADI 0.04 C11 C13 C11 C15 SADI C12 C11 C16 C11 SADI C12 C13 C16 C15 SADI 0.04 C17 C11 C18 C11 SADI 0.04 C17 C13 C18 C15 L.S. 17 0 0 PLAN 5 SIZE 0.085 0.119 0.162 TEMP -123 CONF list 4 MORE -1 BOND $H fmap 2 53 acta TEMP -123 REM REM REM WGHT 0.051100 1.744300 FVAR 0.28456 FE1 3 0.647576 0.250000 0.765137 10.50000 0.04005 0.02530 = 0.03537 0.00000 0.01485 0.00000 H1 2 0.683684 0.189021 0.674714 11.00000 0.12019 FE2 3 0.711019 0.250000 0.577461 10.50000 0.02526 0.04941 = 0.02741 0.00000 0.00279 0.00000 N1 4 0.798799 0.250000 0.552640 10.50000 0.02395 0.03854 = 0.03626 0.00000 0.00066 0.00000 N2 4 0.692506 0.250000 0.398152 10.50000 0.02893 0.02832 = 0.02898 0.00000 0.00000 0.00000 N3 4 0.609034 0.336499 0.859714 11.00000 0.03062 0.02704 = 0.03198 -0.00126 0.00194 0.00115 C1 1 0.895760 0.250000 0.438558 10.50000 0.02981 0.09529 = 0.05036 0.00000 0.00773 0.00000 PART -1 AFIX 137 H1A 2 0.909648 0.223942 0.360750 10.50000 -1.50000 H1B 2 0.911542 0.220044 0.511273 10.50000 -1.50000 H1C 2 0.910661 0.306014 0.441248 10.50000 -1.50000 AFIX 0 PART 0 C2 1 0.826843 0.250000 0.442273 10.50000 0.02890 0.03828 = 0.04041 0.00000 0.00422 0.00000 C3 1 0.795718 0.250000 0.327293 10.50000 0.03670 0.03191 = 0.03456 0.00000 0.00879 0.00000 AFIX 43 H3 2 0.820571 0.250000 0.254104 10.50000 -1.20000 AFIX 0 C4 1 0.733423 0.250000 0.305801 10.50000 0.03601 0.02379 = 0.03043 0.00000 0.00263 0.00000 C5 1 0.712023 0.250000 0.170781 10.50000 0.04789 0.06291 = 0.03101 0.00000 0.00537 0.00000 PART -1 AFIX 137 H5A 2 0.679518 0.209849 0.160479 10.50000 -1.50000 H5B 2 0.746102 0.236196 0.115267 10.50000 -1.50000 H5C 2 0.696553 0.303956 0.148912 10.50000 -1.50000 AFIX 0 PART 0 C6 1 0.831622 0.250000 0.669336 10.50000 0.02237 0.05529 = 0.03573 0.00000 -0.00194 0.00000 C7 1 0.844282 0.324551 0.727015 11.00000 0.03387 0.06549 = 0.04589 -0.00568 -0.00006 -0.01517 C8 1 0.869725 0.322743 0.847493 11.00000 0.05168 0.09856 = 0.04764 -0.01384 -0.00755 -0.02298 AFIX 43 H8 2 0.878407 0.372319 0.889440 11.00000 -1.20000 AFIX 0 C9 1 0.882492 0.250000 0.906740 10.50000 0.04348 0.14352 = 0.04224 0.00000 -0.01463 0.00000 AFIX 43 H9 2 0.900096 0.250000 0.988441 10.50000 -1.20000 AFIX 0 C10 1 0.829420 0.402889 0.662660 11.00000 0.08809 0.05077 = 0.06444 -0.00708 -0.00006 -0.02643 AFIX 137 H10A 2 0.848021 0.403543 0.578799 11.00000 -1.50000 H10B 2 0.845325 0.448224 0.712476 11.00000 -1.50000 H10C 2 0.785184 0.408184 0.654576 11.00000 -1.50000 AFIX 0 C19 1 0.546636 0.399832 1.023898 11.00000 0.04655 0.03905 = 0.04158 -0.00683 0.01069 0.00818 AFIX 137 H19A 2 0.579249 0.437662 1.046531 11.00000 -1.50000 H19B 2 0.525026 0.382863 1.100197 11.00000 -1.50000 H19C 2 0.518121 0.426667 0.966469 11.00000 -1.50000 AFIX 0 C20 1 0.573610 0.326370 0.959969 11.00000 0.02749 0.03405 = 0.03069 -0.00339 -0.00003 0.00232 C21 1 0.558763 0.250000 1.009118 10.50000 0.02768 0.04190 = 0.02793 0.00000 0.00506 0.00000 AFIX 43 H21 2 0.535851 0.250000 1.084971 10.50000 -1.20000 AFIX 0 C22 1 0.617409 0.416384 0.808648 11.00000 0.03728 0.02488 = 0.03399 -0.00106 0.00524 0.00493 C23 1 0.668306 0.462617 0.844011 11.00000 0.04319 0.02758 = 0.04433 -0.00153 0.00206 -0.00064 C24 1 0.677620 0.537173 0.785508 11.00000 0.06484 0.03210 = 0.06010 0.00001 0.00212 -0.01016 AFIX 43 H24 2 0.711523 0.569490 0.809233 11.00000 -1.20000 AFIX 0 C25 1 0.638537 0.564799 0.693927 11.00000 0.08984 0.02837 = 0.05502 0.00776 -0.00205 0.00076 AFIX 43 H25 2 0.645835 0.615503 0.654156 11.00000 -1.20000 AFIX 0 C26 1 0.589103 0.519198 0.660090 11.00000 0.07942 0.03640 = 0.04055 0.00104 -0.00813 0.01588 AFIX 43 H26 2 0.562487 0.538745 0.596472 11.00000 -1.20000 AFIX 0 C27 1 0.577012 0.444864 0.716855 11.00000 0.04778 0.03371 = 0.03707 -0.00352 -0.00142 0.00869 C28 1 0.712250 0.430983 0.940498 11.00000 0.04331 0.04005 = 0.06478 0.00263 -0.00967 -0.00580 AFIX 137 H28A 2 0.690679 0.420958 1.019747 11.00000 -1.50000 H28B 2 0.744446 0.471119 0.954453 11.00000 -1.50000 H28C 2 0.730304 0.380226 0.910265 11.00000 -1.50000 AFIX 0 C29 1 0.523040 0.394207 0.678695 11.00000 0.05454 0.05883 = 0.05397 -0.00274 -0.01934 0.00508 AFIX 137 H29A 2 0.537234 0.343683 0.639910 11.00000 -1.50000 H29B 2 0.498216 0.424445 0.618084 11.00000 -1.50000 H29C 2 0.498553 0.381533 0.753262 11.00000 -1.50000 AFIX 0 PART -1 C11 1 0.628853 0.236865 0.372028 10.50000 0.02929 0.03141 = 0.02601 -0.00483 -0.00020 0.00364 C12 1 0.591294 0.304502 0.360286 10.50000 0.04386 0.03103 = 0.02728 -0.00498 -0.00175 0.00599 C13 1 0.528806 0.291502 0.346651 10.50000 0.02877 0.07694 = 0.02989 -0.00173 0.00480 0.01714 AFIX 43 H13 2 0.502068 0.336532 0.339181 10.50000 -1.20000 AFIX 0 C14 1 0.505350 0.212482 0.343929 10.50000 0.02512 0.08254 = 0.03301 -0.00613 0.00542 -0.00331 AFIX 43 H14 2 0.462728 0.204131 0.336703 10.50000 -1.20000 AFIX 0 C15 1 0.544052 0.146789 0.351728 10.50000 0.04260 0.05690 = 0.03533 -0.00798 0.00548 -0.01637 AFIX 43 H15 2 0.528159 0.093321 0.345876 10.50000 -1.20000 AFIX 0 C16 1 0.605893 0.158363 0.368026 10.50000 0.03842 0.02663 = 0.03311 0.00102 0.00382 -0.00557 C17 1 0.616144 0.387848 0.368026 10.50000 0.05596 0.03676 = 0.04807 -0.00445 -0.00224 0.01468 AFIX 137 H17A 2 0.634750 0.396149 0.450892 10.50000 -1.50000 H17B 2 0.583195 0.427147 0.355982 10.50000 -1.50000 H17C 2 0.646934 0.395415 0.302325 10.50000 -1.50000 AFIX 0 C18 1 0.648111 0.086461 0.383572 10.50000 0.05091 0.02900 = 0.06526 -0.00135 0.00462 -0.00387 AFIX 137 H18A 2 0.679313 0.087807 0.317689 10.50000 -1.50000 H18B 2 0.624692 0.036060 0.376662 10.50000 -1.50000 H18C 2 0.667650 0.088979 0.466428 10.50000 -1.50000 AFIX 0 HKLF 4 REM s21rlw36 REM R1 = 0.0390 for 3497 Fo > 4sig(Fo) and 0.0453 for all 3952 data REM 283 parameters refined using 6 restraints END WGHT 0.0511 1.7443 REM Highest difference peak 1.060, deepest hole -0.319, 1-sigma level 0.045 Q1 1 0.7827 0.2500 0.7875 10.50000 0.05 1.06 Q2 1 0.6624 0.4154 0.6852 11.00000 0.05 0.58 Q3 1 0.7007 0.1948 0.5777 11.00000 0.05 0.30 Q4 1 0.6857 0.2500 0.8019 10.50000 0.05 0.28 Q5 1 0.7172 0.2012 0.6842 11.00000 0.05 0.23 ; _shelx_res_checksum 49091 _shelx_hkl_file ; 0 -6 0 9999.00 153.80 0 -5 0 1.54 1.26 0 -4 0 4200.56 66.69 0 -3 0 1.33 0.79 0 -2 0 7443.80 111.64 0 2 0 7713.04 115.02 0 2 0 7642.78 118.82 0 3 0 2.28 1.60 0 3 0 1.88 0.83 0 4 0 4089.09 73.79 0 4 0 4277.51 66.58 0 5 0 1.15 1.06 0 5 0 2.08 2.85 0 6 0 9559.21 146.79 0 6 0 9638.49 149.42 0 6 0 9565.77 159.73 0 7 0 2.23 3.08 0 7 0 3.49 3.71 0 7 0 1.37 1.63 0 8 0 853.79 29.95 0 8 0 913.46 31.24 0 9 0 2.51 4.44 0 9 0 2.16 5.24 0 10 0 2322.89 61.81 0 10 0 2285.80 62.57 0 11 0 5.28 5.36 0 12 0 2151.42 65.38 0 13 0 0.28 2.74 0 13 0 -2.41 3.06 0 13 0 1.47 3.18 0 13 0 1.12 3.10 0 14 0 1473.67 32.48 0 14 0 1451.49 31.98 0 14 0 1500.11 32.01 0 14 0 1475.77 32.27 0 15 0 -0.30 3.40 0 15 0 4.82 3.59 0 15 0 2.09 3.55 0 15 0 -1.66 3.55 0 16 0 255.03 11.15 0 16 0 234.20 10.60 0 16 0 257.29 11.13 0 16 0 232.29 10.73 0 17 0 3.10 3.71 0 17 0 -0.74 3.70 0 17 0 -0.88 3.52 0 17 0 0.90 3.40 0 18 0 234.23 9.50 0 18 0 222.88 9.26 0 18 0 207.62 8.81 0 18 0 221.40 9.27 0 19 0 1.03 2.52 0 19 0 -1.06 2.45 0 19 0 -0.44 2.32 0 19 0 2.39 2.55 0 19 0 0.45 2.59 0 20 0 141.59 5.11 0 20 0 134.89 5.17 0 20 0 139.90 5.26 0 20 0 137.64 5.35 0 -6 1 0.96 1.17 0 -5 1 28.41 2.67 0 -1 1 1744.76 28.46 0 0 1 0.51 0.48 0 0 1 0.01 0.59 0 1 -1 1814.80 30.19 0 1 1 1815.41 31.78 0 2 1 -0.18 0.98 0 2 -1 0.07 1.10 0 2 -1 1.76 0.75 0 3 1 78.86 4.80 0 3 -1 83.03 2.86 0 3 -1 80.84 4.66 0 4 1 0.45 1.49 0 4 -1 2.41 1.59 0 4 -1 0.03 0.46 0 5 -1 27.26 4.51 0 5 -1 31.45 3.76 0 5 1 31.18 3.67 0 6 1 -0.93 3.37 0 6 1 0.32 1.66 0 6 -1 2.68 2.86 0 6 -1 1.44 1.83 0 7 1 206.51 9.89 0 7 -1 192.33 9.98 0 7 -1 216.43 13.57 0 7 1 211.82 14.02 0 8 1 -1.94 3.93 0 8 -1 -0.90 2.23 0 8 -1 0.60 3.94 0 9 -1 25.81 6.60 0 9 1 37.62 7.70 0 10 1 -1.07 4.91 0 10 1 3.38 5.67 0 10 -1 -0.30 4.63 0 11 1 432.64 26.36 0 11 -1 490.76 26.99 0 11 1 487.85 26.70 0 12 1 6.06 5.87 0 12 1 -1.73 5.80 0 12 -1 15.45 7.41 0 13 1 320.85 11.73 0 13 1 311.64 11.90 0 13 -1 325.31 12.00 0 13 -1 318.09 12.23 0 13 -1 301.12 11.77 0 13 1 300.01 11.54 0 13 1 308.65 11.57 0 13 -1 333.29 12.32 0 13 -1 313.10 11.87 0 13 1 326.97 11.82 0 14 1 8.02 3.70 0 14 1 -0.82 3.49 0 14 -1 0.44 3.33 0 14 -1 0.08 3.56 0 14 1 -0.08 3.28 0 14 -1 0.81 3.11 0 14 -1 4.74 4.12 0 14 1 0.74 2.99 0 15 1 127.90 8.19 0 15 -1 131.24 8.45 0 15 -1 140.43 8.54 0 15 1 158.12 8.34 0 15 -1 139.07 8.42 0 15 1 145.08 8.32 0 15 -1 135.48 8.34 0 15 -1 132.60 8.07 0 16 -1 -3.17 3.80 0 16 1 0.40 3.68 0 16 -1 -2.79 3.61 0 16 1 2.01 3.54 0 16 -1 3.40 3.94 0 16 1 -0.81 4.11 0 16 -1 -1.37 3.58 0 17 -1 10.22 4.12 0 17 1 9.22 4.00 0 17 1 8.21 3.39 0 17 1 5.56 3.55 0 17 -1 13.25 3.84 0 17 -1 10.61 3.78 0 17 1 10.85 4.22 0 17 -1 5.69 3.15 0 18 1 1.01 2.91 0 18 -1 1.12 3.39 0 18 -1 -3.54 3.10 0 18 1 -3.56 2.87 0 18 -1 -2.51 3.24 0 18 1 -1.07 2.95 0 18 -1 -0.01 2.86 0 18 1 1.28 3.28 0 18 -1 -6.43 3.38 0 19 1 34.96 3.78 0 19 1 31.74 3.28 0 19 -1 29.51 3.43 0 19 1 34.75 3.52 0 19 -1 23.73 3.45 0 19 1 28.30 3.48 0 19 -1 29.12 3.24 0 19 -1 25.70 3.50 0 20 -1 0.02 1.63 0 20 1 0.64 1.71 0 20 -1 0.73 1.75 0 20 1 -0.73 1.78 0 -3 2 2.52 1.03 0 -2 2 267.30 7.98 0 -1 2 0.76 1.32 0 -1 2 1.80 1.03 0 0 -2 2953.99 52.25 0 0 2 3044.47 52.22 0 1 2 -0.87 1.52 0 2 2 280.28 10.78 0 3 -2 2.43 2.01 0 3 2 -0.17 1.83 0 4 2 58.66 5.38 0 4 -2 64.80 6.07 0 4 -2 57.92 5.26 0 5 -2 -0.93 2.66 0 5 -2 0.96 2.00 0 5 2 3.95 2.65 0 5 -2 1.77 3.53 0 6 -2 6.05 2.54 0 6 -2 3.58 3.27 0 6 2 8.67 3.20 0 7 -2 1.22 3.55 0 7 2 2.37 3.03 0 7 -2 4.92 4.16 0 8 -2 49.67 7.86 0 8 -2 50.67 6.25 0 8 2 43.26 7.74 0 8 2 51.65 6.45 0 9 -2 -1.22 3.93 0 9 2 -4.15 5.42 0 10 -2 110.00 12.91 0 10 2 106.54 13.13 0 11 -2 4.75 5.28 0 11 2 5.64 6.71 0 11 2 -1.22 5.29 0 12 2 -0.99 6.47 0 12 -2 6.54 6.50 0 12 2 5.52 7.00 0 13 -2 4.25 3.55 0 13 2 -0.09 3.22 0 13 -2 0.97 3.27 0 13 -2 2.69 3.47 0 13 -2 3.32 3.32 0 13 2 1.00 2.89 0 13 2 -0.10 2.76 0 13 -2 -1.93 2.72 0 13 -2 -2.86 3.13 0 13 -2 1.56 3.04 0 14 -2 30.73 5.04 0 14 -2 25.32 5.05 0 14 2 27.45 4.45 0 14 -2 30.98 4.64 0 14 2 24.18 4.46 0 14 -2 30.80 4.50 0 14 2 36.72 4.43 0 14 -2 28.52 4.72 0 15 2 1.15 3.31 0 15 -2 1.91 4.01 0 15 -2 -0.62 3.84 0 15 2 2.87 3.85 0 15 -2 1.77 3.71 0 15 -2 4.03 3.35 0 15 2 -2.48 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3.65 0 5 -3 3.71 3.46 0 5 -3 0.80 2.88 0 5 -3 3.76 3.92 0 6 -3 -0.39 3.82 0 6 -3 -0.74 3.05 0 6 -3 -0.16 3.52 0 6 3 0.84 3.04 0 7 -3 228.15 15.14 0 7 -3 237.83 13.91 0 7 3 230.47 13.89 0 8 -3 -0.64 3.24 0 8 3 -0.10 3.38 0 8 -3 0.47 4.79 0 9 3 7.73 6.74 0 9 -3 14.70 4.93 0 9 3 -2.17 4.16 0 9 -3 10.63 6.34 0 10 -3 -0.62 5.71 0 10 3 0.13 6.01 0 11 -3 4.53 5.78 0 11 3 6.59 7.47 0 12 -3 1.17 2.89 0 12 -3 -2.33 3.03 0 12 3 -2.07 6.37 0 12 -3 1.03 2.84 0 12 3 2.81 2.92 0 12 -3 -0.82 2.97 0 12 -3 -0.51 2.73 0 12 -3 4.69 3.24 0 12 -3 -1.38 2.96 0 12 3 -2.67 2.88 0 12 -3 1.17 2.76 0 13 -3 21.30 4.12 0 13 3 22.98 3.93 0 13 -3 20.07 4.11 0 13 -3 17.86 4.06 0 13 -3 22.65 3.98 0 13 -3 24.41 4.20 0 13 3 14.75 3.89 0 13 -3 11.38 3.63 0 13 3 19.70 3.98 0 13 -3 17.14 4.29 0 14 3 -0.17 3.07 0 14 -3 -1.10 3.55 0 14 -3 -0.78 3.56 0 14 -3 -5.06 4.01 0 14 3 0.56 3.35 0 14 -3 -2.28 3.73 0 14 -3 -2.58 3.54 0 15 -3 6.48 3.64 0 15 3 2.83 3.11 0 15 -3 5.00 3.97 0 15 3 6.83 4.64 0 15 -3 6.26 3.76 0 15 3 11.91 4.20 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11.33 6.18 0 8 4 18.43 6.14 0 8 -4 9.63 5.09 0 9 -4 4.50 6.76 0 9 -4 1.42 4.68 0 9 4 6.41 5.72 0 10 4 53.35 10.74 0 10 -4 56.71 10.20 0 11 -4 8.02 7.44 0 11 4 3.66 7.17 0 11 -4 -3.27 3.29 0 11 -4 -1.32 3.03 0 12 -4 18.33 3.83 0 12 -4 16.38 3.57 0 12 -4 21.54 4.14 0 12 -4 10.09 3.36 0 12 -4 12.42 3.28 0 12 -4 16.44 4.29 0 12 4 19.24 4.21 0 12 -4 10.41 3.22 0 12 4 18.13 3.95 0 12 -4 13.58 3.93 0 12 -4 11.03 3.59 0 12 -4 14.31 3.93 0 12 -4 17.26 3.62 0 13 -4 4.81 3.48 0 13 -4 0.35 3.42 0 13 -4 6.00 3.19 0 13 4 5.71 3.65 0 13 -4 2.99 3.49 0 13 -4 0.34 3.25 0 13 -4 8.91 3.68 0 13 -4 4.97 4.06 0 13 4 -5.51 3.99 0 13 -4 -3.22 3.55 0 13 -4 -0.64 3.49 0 14 -4 33.07 4.93 0 14 -4 21.65 4.48 0 14 -4 20.97 3.87 0 14 -4 21.34 4.34 0 14 4 30.63 4.70 0 14 -4 29.48 4.92 0 14 4 25.46 4.63 0 14 -4 17.63 4.42 0 14 -4 25.27 4.63 0 14 -4 21.59 4.74 0 15 -4 0.27 3.50 0 15 -4 0.43 3.37 0 15 4 3.06 4.18 0 15 -4 4.17 4.06 0 15 4 4.42 3.62 0 15 -4 -0.88 3.67 0 15 -4 3.01 3.78 0 16 -4 83.44 6.26 0 16 -4 83.15 6.13 0 16 4 93.45 6.92 0 16 4 72.13 5.84 0 16 -4 78.73 6.00 0 16 4 81.60 6.39 0 16 -4 83.50 6.62 0 17 4 2.81 3.49 0 17 -4 2.11 3.27 0 17 -4 4.62 2.68 0 17 -4 0.60 3.15 0 17 4 0.44 2.95 0 18 4 8.73 3.02 0 18 -4 7.10 2.60 0 18 -4 0.61 2.35 0 18 4 7.44 2.84 0 18 -4 -0.17 2.48 0 19 4 5.62 1.96 0 19 -4 1.00 1.72 0 19 -4 -2.51 1.65 0 19 -4 2.88 1.87 0 19 4 -2.32 1.76 0 -18 -5 -2.59 1.73 0 -17 -5 178.07 7.20 0 -11 -5 281.68 10.48 0 -3 5 1344.00 34.60 0 -2 5 3.16 3.17 0 -1 5 1484.68 39.01 0 0 5 0.59 3.17 0 1 5 1631.04 43.37 0 2 5 2.77 3.90 0 2 -5 -0.39 3.74 0 3 -5 1428.34 41.40 0 3 5 1464.20 42.66 0 3 -5 1538.79 42.69 0 4 -5 4.50 4.83 0 4 -5 -1.03 4.12 0 4 5 0.15 4.37 0 5 -5 805.98 30.76 0 5 5 736.23 30.25 0 5 -5 812.84 31.18 0 6 -5 0.86 4.49 0 6 5 -2.90 5.01 0 6 -5 1.28 4.15 0 7 5 196.84 16.11 0 7 -5 226.91 16.83 0 7 -5 224.44 17.49 0 8 -5 -1.82 5.01 0 8 5 6.01 5.76 0 8 -5 11.21 6.57 0 9 -5 289.27 20.41 0 9 5 268.88 20.14 0 10 -5 -2.82 2.60 0 10 5 -2.11 6.78 0 10 -5 4.28 3.23 0 10 -5 2.28 3.04 0 10 5 -2.78 3.05 0 11 -5 305.71 11.53 0 11 -5 311.89 11.18 0 11 -5 294.35 11.29 0 11 -5 318.24 12.21 0 11 -5 325.73 11.87 0 11 -5 310.08 11.89 0 11 5 270.95 11.97 0 11 -5 310.83 11.59 0 12 -5 -4.08 3.30 0 12 -5 -1.18 2.97 0 12 -5 -1.24 3.17 0 12 -5 -0.61 3.36 0 12 -5 0.26 3.84 0 12 -5 -0.49 3.00 0 12 -5 2.12 3.20 0 12 -5 0.76 3.04 0 12 5 5.63 3.73 0 12 -5 0.71 3.76 0 13 -5 57.57 5.54 0 13 -5 56.36 5.44 0 13 -5 59.34 5.43 0 13 -5 54.97 5.13 0 13 -5 49.45 5.13 0 13 5 55.84 5.58 0 13 -5 61.50 5.77 0 13 -5 59.76 5.52 0 13 -5 55.85 5.92 0 13 5 39.90 5.61 0 13 -5 49.60 5.07 0 14 -5 -1.21 3.13 0 14 -5 1.81 3.53 0 14 5 1.67 4.44 0 14 -5 0.34 3.07 0 14 5 5.65 3.77 0 14 -5 2.57 3.00 0 14 5 1.12 3.40 0 14 -5 5.50 4.22 0 14 -5 -0.47 3.47 0 14 -5 5.28 3.49 0 14 -5 -0.24 3.18 0 15 -5 89.89 5.92 0 15 -5 95.10 6.40 0 15 5 103.26 7.59 0 15 -5 85.25 6.03 0 15 5 93.42 6.66 0 15 -5 77.97 5.84 0 15 -5 93.56 6.97 0 15 -5 86.49 6.33 0 16 5 1.60 3.88 0 16 5 -2.37 2.96 0 16 -5 4.85 3.09 0 16 5 1.77 2.95 0 16 -5 5.83 3.40 0 16 -5 5.06 3.56 0 16 -5 -5.12 3.02 0 17 5 204.54 8.64 0 17 -5 198.73 7.55 0 17 -5 191.63 7.16 0 17 -5 186.15 7.53 0 17 5 199.36 7.97 0 17 -5 199.60 8.07 0 18 5 -2.39 2.37 0 18 -5 4.48 1.93 0 18 -5 -1.11 2.14 0 18 5 0.13 1.95 0 18 -5 1.78 1.96 0 -17 -6 2.57 2.11 0 -16 -6 143.51 6.94 0 -12 -6 95.44 6.35 0 -11 -6 0.01 2.88 0 -10 -6 422.92 13.67 0 -9 -6 0.63 2.59 0 -2 6 647.40 25.65 0 -1 6 0.92 4.37 0 0 6 143.38 12.55 0 1 6 0.95 4.43 0 2 6 690.23 29.47 0 3 -6 6.51 5.12 0 3 6 -2.72 4.31 0 4 6 728.58 31.93 0 4 -6 702.23 30.69 0 5 -6 9.25 6.84 0 5 6 -3.49 4.98 0 5 -6 2.60 6.08 0 6 6 432.50 26.17 0 6 -6 487.89 26.61 0 6 -6 457.27 25.64 0 7 6 -5.24 5.62 0 7 -6 -2.32 5.19 0 8 -6 336.86 23.60 0 8 6 290.05 22.61 0 9 6 1.84 5.92 0 9 -6 -0.40 3.10 0 9 -6 -2.77 2.96 0 9 6 2.29 3.21 0 9 -6 2.32 2.80 0 9 -6 1.19 2.86 0 9 -6 0.68 2.99 0 10 -6 444.60 14.48 0 10 -6 402.60 13.74 0 10 -6 427.48 13.90 0 10 -6 451.29 14.46 0 10 6 392.24 14.77 0 10 -6 429.83 14.19 0 11 -6 -2.62 3.51 0 11 -6 -3.27 3.49 0 11 -6 7.14 4.16 0 11 -6 -6.87 3.57 0 11 -6 -1.24 3.77 0 11 6 4.43 3.91 0 11 -6 -1.94 3.47 0 12 -6 97.36 7.01 0 12 -6 113.65 7.23 0 12 -6 96.18 6.76 0 12 -6 89.52 6.76 0 12 6 101.47 7.72 0 12 -6 106.93 7.20 0 12 -6 109.65 7.12 0 12 -6 102.39 7.07 0 13 -6 -1.54 3.32 0 13 6 0.86 3.98 0 13 6 -4.28 4.11 0 13 -6 3.90 3.47 0 13 -6 -3.49 3.33 0 13 -6 1.36 3.90 0 13 -6 1.25 3.91 0 13 6 -2.58 3.75 0 13 -6 1.78 3.30 0 13 -6 1.34 3.29 0 13 -6 -0.53 3.73 0 14 -6 42.61 5.08 0 14 -6 47.54 4.54 0 14 6 60.12 6.48 0 14 -6 44.65 4.68 0 14 -6 34.28 4.32 0 14 6 43.55 4.95 0 14 -6 40.73 5.09 0 14 -6 47.88 5.56 0 14 -6 40.61 4.63 0 14 -6 42.34 5.05 0 14 -6 42.41 4.90 0 15 6 -1.54 3.81 0 15 -6 2.93 2.94 0 15 6 -5.22 3.34 0 15 -6 6.78 3.44 0 15 -6 1.25 3.45 0 15 -6 1.48 2.58 0 15 -6 3.67 3.45 0 16 6 165.71 8.19 0 16 6 160.34 6.98 0 16 6 160.67 6.93 0 16 -6 157.46 6.97 0 16 -6 153.85 7.06 0 16 -6 151.64 7.34 0 17 6 2.75 2.77 0 17 -6 1.72 2.37 0 17 -6 1.02 2.09 0 17 -6 -0.03 1.83 0 17 6 0.04 1.89 0 18 6 27.36 2.75 0 18 -6 31.62 2.67 0 -17 -7 30.52 2.57 0 -16 -7 0.54 2.24 0 -15 -7 36.49 4.18 0 -13 -7 12.68 3.40 0 -12 -7 -1.17 3.00 0 -11 -7 45.72 5.00 0 -10 -7 -4.39 3.63 0 -10 -7 2.07 2.86 0 -10 -7 3.16 3.06 0 -9 -7 186.67 9.39 0 -9 -7 178.57 8.93 0 -9 -7 166.79 8.31 0 -8 -7 -0.22 2.94 0 -8 -7 -2.52 2.99 0 -8 -7 -0.71 2.77 0 -7 -7 114.51 7.36 0 -7 -7 107.39 6.71 0 -1 7 96.81 11.46 0 0 7 1.74 4.74 0 1 7 125.31 13.59 0 2 7 1.68 5.19 0 3 7 416.24 25.43 0 3 -7 443.31 25.83 0 4 7 -4.45 5.56 0 4 -7 3.44 5.83 0 5 -7 209.00 18.71 0 5 7 223.70 19.79 0 6 7 -7.02 5.55 0 6 -7 2.88 6.34 0 7 -7 112.08 6.90 0 7 7 90.32 6.60 0 7 -7 97.06 6.55 0 7 -7 104.95 6.36 0 7 -7 90.96 6.23 0 7 -7 106.37 6.69 0 7 -7 104.82 6.70 0 8 -7 -0.52 3.11 0 8 -7 1.39 2.82 0 8 -7 1.88 3.66 0 8 -7 -0.75 3.43 0 8 -7 -1.19 3.07 0 8 7 3.57 3.44 0 8 -7 0.17 3.14 0 9 -7 167.61 8.91 0 9 -7 196.02 8.99 0 9 -7 178.41 9.08 0 9 7 176.46 9.73 0 9 -7 178.83 8.94 0 9 -7 182.60 9.29 0 9 -7 192.06 9.42 0 10 -7 5.50 3.82 0 10 -7 3.48 3.78 0 10 7 2.87 3.83 0 10 -7 2.42 3.08 0 10 -7 3.77 3.56 0 10 -7 -1.84 3.75 0 10 -7 -7.27 3.92 0 11 -7 50.56 5.75 0 11 7 66.24 6.29 0 11 -7 51.68 5.44 0 11 -7 51.96 5.77 0 11 -7 45.05 5.36 0 11 -7 43.07 5.23 0 11 7 42.14 5.79 0 11 -7 60.14 5.91 0 11 -7 58.44 5.38 0 12 -7 1.12 3.68 0 12 7 2.21 3.77 0 12 -7 -1.83 3.86 0 12 -7 3.69 3.34 0 12 -7 -2.76 3.66 0 12 -7 -0.55 3.95 0 12 -7 -0.11 3.60 0 12 -7 9.50 3.59 0 12 -7 -0.64 3.70 0 13 -7 9.67 3.88 0 13 7 21.08 4.64 0 13 -7 10.54 3.57 0 13 -7 15.80 3.90 0 13 7 19.52 4.13 0 13 -7 14.21 4.34 0 13 -7 11.87 3.34 0 13 -7 16.35 4.10 0 13 -7 12.09 4.11 0 13 -7 14.25 3.95 0 14 7 -0.14 3.45 0 14 -7 6.17 2.86 0 14 -7 0.48 2.95 0 14 7 -1.14 2.99 0 14 -7 4.75 3.28 0 14 -7 2.73 2.64 0 14 -7 7.79 3.60 0 14 -7 1.94 3.33 0 14 -7 4.48 3.39 0 15 7 43.83 4.61 0 15 -7 41.76 3.72 0 15 7 37.29 3.96 0 15 -7 35.94 4.13 0 15 -7 35.43 4.15 0 15 -7 39.63 3.95 0 15 -7 40.70 4.46 0 16 7 1.35 2.61 0 16 7 -0.45 1.83 0 16 -7 0.91 2.15 0 16 -7 6.95 2.79 0 16 -7 -1.55 2.23 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3.09 0 5 -8 -2.42 2.87 0 5 -8 0.40 2.88 0 6 -8 201.25 9.31 0 6 -8 201.93 9.16 0 6 -8 198.56 9.09 0 6 -8 194.76 9.16 0 6 -8 209.99 9.64 0 6 -8 192.60 8.78 0 6 -8 206.09 9.39 0 7 -8 1.75 3.36 0 7 -8 4.16 3.31 0 7 -8 -3.99 2.92 0 7 -8 3.87 3.58 0 7 -8 -0.75 2.86 0 7 -8 -0.17 3.41 0 7 -8 8.33 4.39 0 8 -8 6.70 3.80 0 8 -8 1.82 3.03 0 8 -8 0.86 3.72 0 8 -8 5.61 4.13 0 8 -8 6.82 4.05 0 9 -8 -4.53 3.60 0 9 -8 -1.43 3.49 0 9 -8 0.93 3.96 0 9 -8 -0.83 3.06 0 9 -8 -2.37 3.80 0 9 -8 1.53 3.90 0 10 8 11.53 3.88 0 10 -8 10.20 4.08 0 10 -8 7.81 3.63 0 10 -8 2.93 3.01 0 10 -8 6.11 4.14 0 10 -8 7.81 4.06 0 10 -8 14.63 4.18 0 11 -8 3.51 3.82 0 11 8 -1.40 3.22 0 11 -8 -4.95 3.50 0 11 -8 0.50 3.49 0 11 -8 6.87 3.96 0 11 -8 -1.33 3.11 0 11 -8 1.49 3.76 0 11 -8 -0.12 3.80 0 12 -8 12.17 4.06 0 12 8 11.53 3.84 0 12 -8 5.60 3.19 0 12 -8 8.81 3.64 0 12 -8 6.50 2.96 0 12 -8 6.15 3.70 0 12 -8 5.65 3.95 0 12 -8 5.59 2.74 0 12 -8 9.07 3.79 0 12 -8 8.34 3.80 0 13 8 -1.46 3.11 0 13 -8 -2.45 2.89 0 13 8 -4.33 3.04 0 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4 43.50 3.95 10 16 -4 42.64 3.57 10 16 4 37.58 4.22 -10 16 -4 35.68 4.24 10 16 -4 37.99 3.82 -10 16 4 38.04 3.78 -10 16 -4 39.55 3.92 -10 16 4 37.48 3.47 -10 17 -4 1.51 2.22 -10 17 4 0.94 1.83 10 17 -4 5.59 2.25 10 17 4 -4.90 2.37 10 17 -4 2.94 2.12 10 17 -4 0.02 1.72 -10 17 -4 1.39 1.87 -10 -13 -5 3.55 3.12 -10 -13 -5 2.03 2.72 10 -13 -5 -0.66 2.72 -10 -12 -5 -2.45 3.74 -10 -12 -5 -0.28 2.99 10 -12 -5 6.99 3.48 -10 -11 -5 32.81 4.79 -10 -11 -5 29.95 4.47 10 -11 -5 29.56 4.48 -10 -10 -5 17.08 4.18 -10 -10 -5 25.02 4.13 10 -10 -5 19.82 3.93 -10 -9 -5 5.34 3.34 -10 -9 -5 0.68 3.19 -10 -9 -5 -1.20 3.37 10 -9 -5 -2.25 2.90 10 -9 -5 3.38 3.34 -10 -8 -5 29.25 4.53 -10 -8 -5 27.37 4.21 10 -8 -5 35.39 4.40 -10 -8 -5 23.80 4.39 10 -8 -5 33.57 4.23 10 -8 -5 31.83 4.36 10 -7 5 9.59 5.75 -10 -7 -5 6.99 2.89 -10 -7 -5 7.19 3.37 -10 -7 -5 7.17 2.98 10 -7 -5 0.09 2.71 10 -7 -5 4.71 3.09 -10 -6 5 20.32 8.23 -10 -5 5 59.60 10.25 -10 -4 -5 137.99 14.94 -10 -4 5 176.94 16.44 -10 -3 5 15.01 6.80 -10 -3 -5 8.60 6.10 -10 -2 -5 27.62 8.65 -10 -2 5 24.79 7.77 -10 -2 5 27.20 7.10 -10 -1 -5 -3.82 6.24 -10 -1 5 11.94 7.06 -10 -1 5 1.10 4.45 10 0 -5 63.73 8.86 -10 0 -5 54.02 10.17 -10 0 5 62.83 10.61 -10 0 5 61.16 10.31 -10 1 -5 4.97 4.99 10 1 -5 3.86 5.29 -10 1 5 12.92 6.92 -10 1 5 1.07 4.99 -10 2 -5 30.71 8.12 10 2 -5 34.04 8.21 -10 2 -5 37.31 7.65 -10 2 5 20.01 7.57 10 3 5 5.14 5.11 10 3 -5 4.71 5.58 -10 3 -5 7.97 5.15 -10 3 5 13.05 8.15 -10 3 -5 14.34 6.49 -10 4 5 173.21 17.37 10 4 5 151.20 15.87 -10 4 -5 149.92 15.41 10 4 -5 145.21 15.23 -10 4 -5 174.88 15.55 -10 5 -5 54.99 9.71 10 5 5 62.92 11.13 10 5 -5 34.77 8.23 -10 5 -5 52.73 9.55 -10 5 5 48.82 10.82 10 6 5 15.95 6.72 10 6 -5 5.27 5.68 -10 6 -5 11.14 6.72 -10 6 5 -0.18 6.36 -10 7 5 10.24 3.60 10 7 -5 3.66 2.82 10 7 5 11.11 3.52 -10 7 -5 2.55 5.95 -10 7 -5 0.68 3.23 10 7 -5 3.13 2.71 -10 7 -5 8.86 3.55 -10 7 -5 -1.14 2.89 -10 7 -5 7.01 2.78 -10 7 -5 3.09 2.69 -10 7 5 11.76 3.68 -10 7 -5 5.61 2.78 10 8 -5 28.03 3.93 10 8 5 34.33 5.17 10 8 -5 26.18 3.80 -10 8 -5 34.19 4.75 10 8 -5 34.20 4.69 -10 8 -5 30.86 4.50 -10 8 -5 30.66 4.36 -10 8 -5 29.73 4.25 -10 8 -5 38.02 4.56 -10 8 5 33.49 4.93 10 8 -5 40.31 4.61 -10 8 -5 24.32 3.89 -10 8 -5 36.15 4.54 10 9 5 3.38 3.67 -10 9 -5 -0.48 3.47 10 9 -5 2.40 2.64 10 9 -5 3.57 3.58 10 9 5 0.11 3.25 -10 9 -5 -0.40 3.34 -10 9 -5 5.90 3.04 -10 9 -5 1.52 3.30 -10 9 -5 2.13 3.10 -10 9 5 -3.72 3.87 -10 9 -5 -1.28 2.90 10 9 -5 5.92 3.04 10 9 -5 1.76 3.10 -10 9 -5 4.57 3.67 10 10 5 22.13 4.98 -10 10 -5 17.48 4.38 -10 10 -5 20.32 4.48 10 10 -5 17.17 4.41 -10 10 -5 24.73 4.37 10 10 5 13.99 3.44 -10 10 -5 16.11 3.92 10 10 -5 21.19 3.83 10 10 -5 20.36 4.57 -10 10 5 16.20 4.72 -10 10 -5 14.46 3.96 10 10 -5 20.56 3.97 10 11 5 36.52 5.75 10 11 -5 31.83 5.44 10 11 -5 35.41 4.50 -10 11 -5 42.13 5.18 -10 11 -5 34.82 4.67 10 11 5 37.27 5.19 -10 11 -5 28.51 5.15 -10 11 5 38.48 5.54 10 11 -5 33.78 4.46 10 11 -5 36.88 4.48 10 11 -5 34.63 5.01 -10 11 -5 39.39 5.27 10 12 5 2.67 4.31 10 12 -5 4.93 3.84 -10 12 -5 4.32 3.65 10 12 5 -1.32 3.38 10 12 -5 8.37 3.43 -10 12 -5 1.00 3.30 10 12 -5 0.88 2.89 -10 12 5 4.63 4.22 10 12 -5 -3.48 3.78 -10 12 -5 5.58 3.93 10 13 5 6.68 4.33 -10 13 -5 0.18 2.98 10 13 5 6.98 3.61 -10 13 -5 3.19 3.87 10 13 -5 -1.39 3.09 10 13 -5 -1.55 2.88 -10 13 5 0.26 3.88 -10 13 -5 7.44 3.02 -10 13 -5 -3.28 3.79 10 14 -5 1.85 3.09 10 14 5 0.02 3.74 10 14 -5 2.22 2.98 -10 14 -5 -2.12 3.60 10 14 5 3.85 3.22 -10 14 -5 0.41 2.69 10 14 -5 -1.63 2.76 -10 14 5 -0.65 3.38 -10 14 -5 2.01 2.58 -10 14 -5 2.42 3.09 -10 15 -5 -1.07 2.92 10 15 -5 3.16 2.79 10 15 -5 -1.67 2.98 10 15 5 3.07 3.31 -10 15 -5 4.10 3.08 10 15 5 5.22 3.07 10 15 -5 0.35 2.33 10 15 -5 1.00 2.30 -10 15 5 -1.21 3.01 -10 15 -5 1.14 2.35 -10 16 -5 9.45 2.82 10 16 -5 6.79 2.19 -10 16 5 6.70 2.02 10 16 -5 1.00 2.19 10 16 5 4.81 2.64 -10 16 -5 0.10 2.33 10 16 -5 5.68 2.20 10 16 -5 0.84 1.89 -10 16 5 4.89 2.26 -10 16 -5 3.77 1.92 10 17 5 -1.38 1.87 -10 17 5 3.96 1.96 -10 17 -5 3.48 1.70 10 17 -5 0.15 1.48 10 -14 -6 0.99 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10 11 -6 32.49 4.39 -10 11 6 25.58 4.90 10 11 -6 28.17 4.54 -10 11 -6 30.72 4.65 10 12 -6 -0.58 3.12 10 12 6 4.29 4.23 -10 12 -6 5.92 3.95 10 12 6 2.94 3.55 -10 12 -6 1.75 3.09 10 12 -6 0.00 2.95 10 12 -6 -1.11 3.06 -10 12 6 3.93 4.05 -10 12 -6 2.54 3.61 10 13 -6 -0.22 3.25 10 13 -6 2.14 2.98 10 13 6 4.72 3.81 -10 13 -6 3.87 3.01 -10 13 -6 3.22 3.45 10 13 6 2.05 3.11 10 13 -6 -7.05 2.84 -10 13 6 -3.73 4.01 -10 13 -6 -1.10 3.23 10 13 -6 0.37 2.43 -10 14 -6 7.30 3.26 10 14 -6 1.97 2.83 10 14 -6 -0.03 2.47 10 14 6 -3.84 3.23 -10 14 -6 5.42 3.37 10 14 6 -1.19 2.90 -10 14 -6 2.80 2.30 -10 14 6 0.89 2.98 -10 14 -6 4.87 2.98 10 14 -6 -4.67 2.59 -10 15 -6 27.14 3.34 10 15 -6 28.37 3.32 10 15 -6 26.91 3.06 10 15 6 20.95 3.34 -10 15 -6 23.29 3.23 10 15 6 27.82 3.35 -10 15 6 29.95 3.56 10 15 -6 24.14 2.79 10 16 6 -1.87 2.08 -10 16 -6 4.01 1.87 10 16 -6 0.95 1.45 10 16 -6 0.79 1.54 10 16 -6 -3.24 1.95 -10 16 6 -0.93 1.75 10 -14 -7 29.47 2.92 -10 -14 -7 20.89 2.51 10 -13 -7 14.45 3.03 -10 -13 -7 14.85 3.02 -10 -12 -7 1.57 2.79 -10 -11 -7 25.50 4.36 10 -11 -7 30.84 4.06 -10 -11 -7 26.29 4.32 -10 -10 -7 21.70 4.08 -10 -10 -7 23.30 4.49 10 -10 -7 29.82 4.34 10 -10 -7 20.10 4.19 -10 -9 -7 2.64 3.64 -10 -9 -7 1.44 3.57 -10 -9 -7 11.80 4.37 10 -9 -7 0.55 3.43 10 -9 -7 0.01 3.11 10 -9 -7 1.03 3.63 -10 -8 -7 1.76 3.89 -10 -8 -7 8.31 4.15 -10 -8 -7 4.57 3.90 10 -8 -7 9.97 3.82 10 -8 -7 3.74 3.09 -10 -7 -7 36.46 5.34 10 -7 -7 49.39 5.09 -10 -7 -7 40.73 5.12 -10 -7 -7 49.91 5.68 10 -7 -7 44.60 5.18 10 -7 -7 45.65 5.40 -10 -6 -7 47.86 5.80 10 -6 -7 50.72 5.27 -10 -6 -7 44.74 5.37 -10 -6 -7 48.89 5.41 10 -6 -7 47.47 5.21 10 -6 -7 52.64 5.54 -10 -5 -7 15.20 4.18 10 -5 -7 9.85 3.64 -10 -5 -7 11.11 3.50 10 -5 -7 18.65 4.24 10 -5 -7 15.82 3.74 10 -5 -7 13.77 4.06 -10 -4 -7 64.98 5.85 10 -4 -7 58.58 5.53 -10 -4 -7 73.52 6.37 10 -4 -7 57.43 5.47 -10 -4 -7 55.63 5.28 10 -4 -7 59.77 5.45 -10 -3 -7 7.51 3.19 10 -3 -7 0.36 3.28 10 -3 -7 6.20 3.16 10 -3 -7 2.94 3.14 -10 -3 -7 10.97 3.41 -10 -3 -7 6.37 3.11 -10 -3 -7 7.77 2.88 10 -3 -7 7.15 3.27 10 -2 -7 72.81 5.60 10 -2 -7 61.80 5.72 -10 -2 -7 76.93 5.75 10 -2 -7 74.23 5.98 -10 -2 -7 60.54 5.58 -10 -2 -7 66.40 5.42 -10 -2 -7 60.43 5.58 -10 -2 -7 69.52 5.52 10 -2 -7 67.11 5.16 10 -1 -7 55.33 5.46 10 -1 -7 53.70 4.98 10 -1 -7 57.86 5.45 -10 -1 -7 54.43 5.13 -10 -1 -7 54.39 5.22 -10 -1 -7 64.71 5.62 -10 -1 -7 61.78 5.32 10 0 -7 6.20 3.35 10 0 -7 7.06 2.88 10 0 -7 19.36 4.64 -10 0 -7 7.60 2.99 -10 0 -7 6.03 3.44 -10 0 -7 8.55 3.29 -10 0 -7 5.67 3.10 10 1 -7 52.16 5.36 -10 1 7 51.89 4.97 10 1 -7 50.86 5.33 -10 1 -7 56.99 5.30 -10 1 -7 58.71 5.36 -10 1 -7 59.01 5.36 -10 1 -7 53.58 5.09 -10 2 7 71.00 5.77 10 2 -7 79.34 6.07 10 2 -7 62.89 5.63 -10 2 -7 74.66 6.02 -10 2 -7 69.58 6.07 -10 2 -7 78.98 6.03 -10 2 -7 77.42 5.69 -10 2 -7 71.37 5.86 10 3 -7 11.72 3.75 -10 3 7 6.40 3.48 10 3 -7 5.26 3.33 -10 3 -7 1.91 3.17 -10 3 -7 4.24 3.19 -10 3 -7 9.15 3.78 -10 3 -7 5.89 3.06 10 4 -7 65.85 5.91 -10 4 7 55.85 5.75 10 4 -7 65.18 5.48 -10 4 -7 70.99 6.09 -10 4 -7 68.41 6.24 -10 4 -7 65.28 5.75 -10 4 -7 69.97 6.02 10 5 -7 15.17 3.63 10 5 -7 13.13 3.40 10 5 -7 16.55 3.63 -10 5 -7 15.39 4.20 -10 5 -7 13.02 3.83 -10 5 -7 12.75 3.35 -10 5 -7 15.92 3.91 10 6 -7 56.27 5.57 10 6 -7 56.13 5.72 10 6 -7 46.63 4.61 10 6 -7 46.84 5.02 -10 6 -7 51.84 5.19 -10 6 -7 41.19 4.46 -10 6 -7 45.89 5.88 -10 6 -7 61.17 6.04 -10 6 -7 49.26 5.25 -10 6 7 50.68 5.38 10 7 -7 42.13 5.00 -10 7 -7 36.12 4.92 10 7 -7 33.80 4.77 -10 7 -7 39.73 4.63 -10 7 -7 44.65 5.13 -10 7 7 43.39 5.59 -10 7 -7 40.41 5.00 10 7 -7 42.78 5.39 -10 7 -7 37.60 5.17 10 8 -7 3.48 3.13 10 8 -7 1.30 2.90 10 8 7 0.87 3.60 -10 8 -7 4.44 3.29 10 8 -7 8.60 3.77 -10 8 -7 8.15 3.95 -10 8 -7 3.15 3.48 -10 8 -7 3.76 2.94 -10 8 -7 3.59 3.40 -10 8 -7 5.08 3.57 10 8 -7 2.60 3.83 -10 8 7 7.16 4.15 -10 8 -7 6.18 4.01 10 9 -7 -0.27 2.92 10 9 -7 4.44 3.14 10 9 7 9.21 4.80 -10 9 -7 4.64 3.90 -10 9 -7 3.65 3.72 -10 9 -7 6.00 3.89 -10 9 -7 5.62 3.84 -10 9 7 14.42 4.39 -10 9 -7 -0.13 2.85 10 9 -7 3.67 3.62 -10 9 -7 -4.74 3.91 10 10 -7 23.91 3.95 10 10 7 18.97 4.49 -10 10 -7 27.08 4.80 -10 10 -7 26.30 4.72 10 10 7 30.87 4.21 -10 10 -7 24.06 4.46 -10 10 7 28.02 5.03 -10 10 -7 24.72 4.44 10 10 -7 29.17 4.61 10 11 -7 30.59 4.51 10 11 -7 31.84 4.08 10 11 7 37.55 4.77 -10 11 -7 31.99 4.80 10 11 7 30.73 3.90 10 11 -7 33.22 4.48 -10 11 7 28.85 4.91 -10 11 -7 31.32 4.94 10 11 -7 30.64 3.77 10 12 -7 10.91 3.87 10 12 -7 8.57 3.06 10 12 7 11.08 3.45 -10 12 -7 8.54 3.69 -10 12 -7 8.92 3.73 10 12 7 9.55 3.41 -10 12 -7 3.99 2.90 10 12 -7 7.53 3.01 -10 12 7 -2.65 3.63 -10 12 -7 1.09 3.19 10 12 -7 9.01 2.85 10 13 -7 17.89 2.86 -10 13 -7 14.22 3.26 10 13 -7 12.85 3.37 10 13 7 13.46 3.38 -10 13 -7 19.81 3.76 -10 13 -7 12.79 2.88 10 13 7 16.26 3.34 10 13 -7 14.92 2.99 -10 13 7 8.04 3.17 -10 13 -7 10.32 3.08 10 13 -7 17.89 2.80 10 14 -7 23.93 2.64 -10 14 -7 20.50 2.89 10 14 -7 28.82 3.30 10 14 7 22.75 3.27 -10 14 -7 23.00 3.17 10 14 7 26.85 3.24 10 14 -7 18.87 2.83 -10 14 7 16.18 3.10 -10 14 -7 20.59 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50.84 5.32 -11 -4 -7 51.35 5.21 11 -4 -7 46.57 5.31 11 -4 -7 55.86 5.39 -11 -3 -7 268.55 11.48 11 -3 -7 284.93 11.67 11 -3 -7 244.51 10.96 -11 -3 -7 275.38 11.08 11 -3 -7 273.55 10.95 -11 -3 -7 291.02 10.74 11 -3 -7 267.40 10.49 11 -2 -7 3.35 3.36 -11 -2 -7 4.21 3.12 -11 -2 -7 -1.73 2.76 11 -2 -7 2.31 3.31 11 -2 -7 -1.00 3.47 -11 -2 -7 1.23 2.63 11 -2 -7 3.52 2.62 -11 -1 -7 97.17 6.73 11 -1 -7 93.23 6.77 11 -1 -7 93.36 6.36 11 -1 -7 91.26 6.94 -11 -1 -7 98.88 6.56 11 0 -7 4.34 3.58 11 0 -7 -0.54 2.68 11 0 -7 0.95 3.27 -11 0 -7 0.85 2.90 11 1 -7 97.23 7.15 -11 1 7 99.62 6.55 11 1 -7 101.65 7.11 -11 1 -7 98.74 6.73 -11 1 -7 105.63 6.95 11 2 -7 5.05 3.43 -11 2 7 4.49 3.07 11 2 -7 0.87 3.30 -11 2 -7 1.83 3.13 -11 2 -7 6.38 3.29 -11 2 -7 -0.16 3.11 11 3 -7 294.01 11.88 -11 3 7 276.53 11.29 11 3 -7 258.63 11.08 -11 3 -7 267.48 11.52 -11 3 -7 286.32 11.31 -11 3 -7 279.81 11.27 11 4 -7 56.54 5.76 -11 4 7 47.42 5.46 -11 4 -7 47.42 5.40 -11 4 -7 55.47 5.56 -11 4 -7 47.28 5.15 11 5 -7 43.68 5.35 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180.85 16.00 -12 -4 -2 138.92 13.02 -12 -3 2 124.46 12.90 12 -3 -2 144.58 14.11 -12 -3 -2 130.10 13.82 12 -3 2 143.60 13.70 -12 -3 -2 122.87 12.53 12 -2 -2 5.60 5.64 -12 -2 -2 6.85 5.23 12 -2 2 9.72 5.89 -12 -2 -2 9.26 5.25 -12 -2 2 1.67 4.97 12 -1 -2 18.29 5.93 -12 -1 -2 27.48 7.83 12 -1 2 7.62 4.39 -12 -1 -2 20.33 6.50 -12 -1 2 16.91 6.47 12 0 -2 520.72 24.23 12 0 2 538.39 25.20 -12 0 2 471.30 24.58 -12 0 -2 486.94 21.15 -12 0 -2 511.11 25.47 12 1 -2 21.22 5.29 12 1 2 24.38 6.31 -12 1 -2 8.64 5.64 -12 1 2 19.38 6.94 12 2 -2 12.27 4.69 -12 2 -2 14.14 6.39 12 2 2 10.32 4.82 -12 2 2 2.58 4.43 12 3 2 128.87 11.35 -12 3 -2 135.32 13.83 -12 3 2 129.50 13.51 -12 4 -2 150.65 14.43 -12 5 -2 209.07 17.18 -12 6 -2 147.27 14.54 -12 7 -2 71.16 10.72 12 9 2 195.71 9.75 -12 9 -2 194.10 9.39 -12 9 2 188.69 9.07 -12 9 -2 181.73 8.90 12 9 2 186.87 8.20 -12 9 2 197.87 9.37 12 9 2 196.44 8.77 12 9 -2 185.54 9.04 -12 9 -2 191.33 9.23 -12 9 -2 190.15 8.51 -12 9 -2 194.67 8.88 -12 9 2 197.14 9.80 12 10 2 61.16 6.25 -12 10 -2 58.12 5.79 12 10 2 53.97 5.07 -12 10 2 58.40 5.74 -12 10 -2 51.12 5.51 -12 10 -2 63.56 5.91 -12 10 2 54.69 5.74 12 10 -2 47.76 5.49 -12 10 -2 59.44 5.38 -12 10 2 63.66 6.23 12 10 2 56.52 5.09 12 11 2 7.95 3.99 -12 11 -2 22.95 4.39 12 11 2 17.97 3.56 -12 11 -2 17.74 4.00 12 11 -2 9.74 3.60 12 11 2 18.09 3.57 -12 11 2 20.35 4.48 -12 11 -2 19.83 4.43 -12 11 2 14.66 4.34 12 11 -2 14.60 4.42 -12 11 2 16.87 4.59 -12 11 -2 19.78 3.71 12 11 2 17.40 3.99 12 12 2 -2.19 3.84 -12 12 -2 1.49 3.69 12 12 -2 3.45 3.52 12 12 2 4.35 3.51 -12 12 2 3.71 3.77 -12 12 -2 4.41 3.60 -12 12 2 3.00 3.74 12 12 2 0.67 3.06 12 12 -2 -1.35 3.83 -12 12 -2 -1.21 3.59 12 12 -2 4.28 4.13 -12 12 2 0.00 3.62 -12 12 -2 6.77 3.38 12 12 2 4.20 3.37 12 13 2 8.99 4.03 12 13 -2 10.08 3.55 -12 13 -2 7.40 3.98 -12 13 -2 11.98 4.12 12 13 -2 6.54 3.66 -12 13 2 0.49 3.47 12 13 2 3.25 3.12 -12 13 2 2.62 3.57 12 13 -2 8.53 4.34 -12 13 -2 4.52 3.17 -12 13 -2 2.73 3.63 12 13 -2 6.08 3.68 -12 13 2 11.49 4.24 12 14 2 47.31 5.46 12 14 -2 43.84 4.51 12 14 -2 49.84 5.31 -12 14 -2 42.08 4.94 12 14 -2 40.22 4.71 12 14 2 40.69 4.47 -12 14 -2 41.02 5.00 12 14 -2 46.91 5.28 -12 14 -2 35.65 4.26 -12 14 2 49.19 5.30 12 14 -2 34.55 5.16 -12 14 -2 41.33 5.01 -12 15 -2 18.53 3.64 -12 15 -2 16.79 3.59 12 15 2 11.22 3.27 12 15 -2 20.95 3.53 12 15 -2 22.07 3.89 -12 15 -2 16.04 3.50 12 15 -2 26.07 4.40 12 15 -2 18.05 3.40 12 15 2 21.10 3.30 -12 15 -2 21.05 3.48 -12 15 2 24.40 4.08 -12 15 2 26.75 3.86 12 15 -2 20.16 4.26 -12 15 2 24.29 3.80 -12 15 -2 30.49 4.47 -12 16 -2 6.07 2.76 12 16 -2 3.68 2.74 -12 16 -2 5.73 2.55 12 16 2 0.92 2.73 12 16 -2 10.75 2.93 12 16 2 0.95 2.12 12 16 2 9.61 2.73 -12 16 -2 2.75 2.11 12 16 -2 6.01 2.93 12 16 -2 1.43 2.18 12 16 2 9.27 2.89 -12 16 -2 5.35 3.04 12 16 -2 3.68 2.89 -12 16 2 1.68 2.30 -12 16 -2 4.98 2.81 -12 16 2 6.65 2.79 -12 17 2 20.40 3.05 -12 17 -2 16.56 2.62 12 17 -2 11.49 2.38 -12 17 -2 15.24 2.43 12 17 2 11.33 2.21 12 17 -2 18.55 2.63 12 17 2 13.49 2.31 12 17 -2 18.03 2.95 -12 17 2 11.37 2.13 -12 17 -2 18.15 2.95 12 17 -2 25.08 3.22 12 17 2 15.75 2.52 -12 17 2 19.02 2.77 -12 18 2 0.31 1.44 12 18 2 3.93 1.66 12 18 -2 3.32 1.59 -12 18 -2 5.00 1.67 -12 -12 -3 21.51 3.84 12 -12 -3 24.10 3.98 -12 -11 -3 147.02 8.00 12 -11 -3 147.76 7.83 -12 -10 -3 40.71 4.82 12 -10 -3 39.78 4.86 12 -9 -3 70.61 5.24 -12 -9 -3 61.97 5.50 12 -9 -3 70.24 5.57 12 -8 3 29.84 8.92 12 -8 -3 32.25 3.93 -12 -8 -3 29.35 4.16 -12 -7 -3 109.91 14.84 12 -7 -3 94.60 13.69 12 -7 3 102.19 14.12 12 -6 -3 94.23 13.48 12 -6 3 103.64 13.74 -12 -6 -3 100.51 13.70 -12 -5 -3 264.15 18.96 12 -5 -3 340.97 23.46 -12 -5 3 294.57 20.11 -12 -5 -3 310.51 22.17 12 -5 3 320.47 22.71 -12 -4 -3 51.14 9.64 12 -4 -3 44.96 9.00 -12 -4 3 46.19 8.67 12 -4 3 54.81 9.90 -12 -4 -3 35.39 7.82 -12 -4 3 46.53 9.27 12 -3 -3 294.33 20.80 -12 -3 -3 285.10 20.18 12 -3 3 293.56 20.64 -12 -3 3 286.88 20.43 -12 -3 -3 260.43 18.90 -12 -2 -3 19.38 6.54 12 -2 -3 19.92 6.79 -12 -2 -3 5.36 5.09 12 -2 3 11.19 5.96 -12 -2 3 13.37 6.11 12 -1 -3 439.92 21.14 12 -1 -3 449.87 24.13 -12 -1 -3 458.32 24.68 12 -1 3 535.03 26.43 -12 -1 3 468.58 25.73 -12 -1 -3 431.45 24.49 -12 0 -3 8.07 5.76 12 0 -3 -2.42 4.21 -12 0 3 15.25 6.87 12 1 -3 435.32 22.34 -12 1 3 450.93 25.16 -12 1 -3 425.34 24.25 12 2 -3 16.31 5.49 -12 2 3 13.23 6.25 -12 2 -3 25.04 7.88 -12 3 3 293.81 20.66 -12 3 -3 283.24 20.00 -12 4 -3 59.26 10.54 -12 5 -3 271.68 19.89 12 6 -3 82.89 12.35 -12 6 -3 90.31 11.87 12 7 -3 87.07 13.10 -12 7 -3 76.13 11.87 -12 8 3 38.81 4.60 12 8 3 44.66 9.51 12 8 3 40.84 5.06 12 8 -3 41.70 4.68 -12 8 -3 38.18 5.24 12 8 3 38.03 4.36 -12 8 3 38.06 4.81 12 8 -3 40.10 4.88 -12 8 3 40.11 4.98 -12 8 -3 40.77 4.71 -12 8 -3 38.82 4.31 -12 8 -3 52.38 5.06 12 8 -3 38.63 4.53 -12 8 3 36.26 4.89 12 9 3 86.42 7.11 12 9 -3 77.25 6.29 -12 9 -3 73.01 6.11 -12 9 3 68.63 6.02 -12 9 -3 70.64 5.79 12 9 3 71.34 5.58 -12 9 -3 70.88 6.11 -12 9 3 70.66 6.03 12 9 -3 65.23 5.79 -12 9 -3 65.27 5.32 -12 9 -3 69.57 5.58 -12 9 3 70.51 6.49 12 9 -3 74.22 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18.43 3.83 -12 13 -3 13.63 3.92 12 14 3 -4.06 3.72 12 14 -3 0.15 2.85 12 14 -3 0.17 3.67 -12 14 -3 4.38 3.30 -12 14 -3 4.73 3.51 12 14 -3 3.72 3.43 12 14 -3 2.88 2.90 -12 14 3 2.04 3.33 12 14 -3 1.36 3.64 -12 14 -3 6.53 3.55 -12 15 -3 26.53 4.10 12 15 3 37.19 4.69 -12 15 -3 33.20 4.48 12 15 -3 34.64 3.94 12 15 -3 42.57 4.51 -12 15 -3 34.50 3.69 -12 15 3 35.52 4.22 -12 15 3 43.78 4.58 12 15 -3 30.76 4.37 -12 15 -3 32.69 4.28 -12 15 -3 34.06 4.27 -12 16 -3 12.37 2.95 12 16 -3 10.11 2.78 12 16 3 9.89 2.77 12 16 -3 8.52 2.37 12 16 -3 14.62 3.10 -12 16 -3 10.91 2.39 -12 16 3 5.74 2.39 -12 16 -3 11.71 2.93 12 16 -3 10.91 3.17 12 16 3 15.67 2.97 -12 16 3 7.08 2.60 -12 17 3 40.10 3.24 -12 17 -3 37.82 3.16 12 17 -3 34.29 3.00 12 17 3 30.30 2.92 12 17 -3 38.79 3.25 12 17 3 41.53 3.08 12 17 -3 25.04 2.34 -12 17 -3 31.80 3.02 -12 17 3 32.69 2.92 -12 -15 -4 36.96 3.47 -12 -13 -4 52.03 4.58 12 -13 -4 59.67 4.81 -12 -12 -4 25.31 4.02 12 -12 -4 11.62 3.48 -12 -11 -4 72.99 6.03 12 -11 -4 85.98 6.26 12 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17.23 -12 2 4 219.32 18.95 -12 2 -4 180.45 17.02 -12 3 4 154.53 16.34 -12 3 -4 110.25 13.54 12 3 -4 144.60 14.71 -12 4 -4 12.47 5.93 12 4 -4 10.05 6.41 -12 4 4 12.10 7.46 -12 5 -4 31.48 8.54 12 5 -4 48.63 10.28 -12 5 4 45.71 10.51 12 6 4 10.37 7.10 12 6 -4 17.41 9.03 -12 6 -4 3.09 6.06 -12 6 4 2.63 6.16 12 7 -4 20.43 3.55 -12 7 4 35.51 4.47 12 7 4 35.76 4.97 12 7 -4 32.17 4.44 -12 7 -4 26.45 4.22 12 7 -4 30.97 4.13 12 7 4 27.05 3.84 -12 7 4 17.36 3.86 -12 7 -4 32.88 4.33 -12 7 4 37.09 4.83 -12 7 -4 34.79 4.13 12 8 -4 4.76 3.50 -12 8 4 7.87 3.61 12 8 4 5.17 3.53 12 8 -4 5.55 3.37 -12 8 -4 14.46 4.01 12 8 -4 3.25 3.07 -12 8 -4 8.57 3.20 12 8 -4 10.02 3.50 12 8 4 4.56 2.93 -12 8 -4 13.22 3.66 -12 8 4 5.97 3.25 -12 8 -4 10.00 3.38 12 8 -4 8.11 3.44 -12 8 -4 7.72 3.38 -12 8 4 10.75 3.96 -12 8 -4 10.57 3.23 12 9 4 132.32 8.58 12 9 -4 112.76 7.30 -12 9 -4 132.61 7.84 12 9 4 128.31 7.32 12 9 -4 140.09 8.28 -12 9 -4 117.59 7.24 12 9 -4 130.07 7.51 -12 9 -4 115.44 7.80 -12 9 -4 116.33 6.95 -12 9 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5.53 -12 13 -4 59.69 5.40 -12 13 -4 53.51 4.99 12 14 -4 7.35 3.54 12 14 4 7.73 3.80 12 14 -4 9.17 2.64 -12 14 -4 8.59 3.80 12 14 -4 10.57 3.34 12 14 4 8.92 3.23 12 14 -4 4.89 3.08 -12 14 -4 8.50 3.18 -12 14 4 11.07 3.34 12 14 -4 10.26 3.97 -12 14 4 16.40 4.25 -12 14 -4 10.96 3.45 -12 14 -4 11.35 3.20 -12 14 -4 8.14 3.24 -12 15 -4 55.41 4.73 12 15 -4 42.48 3.98 12 15 -4 52.02 4.51 12 15 4 47.26 4.79 12 15 -4 44.85 3.70 -12 15 -4 54.06 4.77 12 15 -4 56.24 4.59 -12 15 -4 48.62 3.98 -12 15 4 48.43 4.11 12 15 -4 44.37 3.72 -12 15 4 48.38 4.56 -12 15 -4 42.14 3.93 -12 16 4 7.96 2.31 -12 16 -4 13.08 2.67 12 16 -4 14.86 2.36 12 16 -4 12.12 2.63 12 16 4 12.78 2.72 12 16 -4 16.57 2.78 12 16 -4 14.19 2.21 12 16 4 16.30 2.44 -12 16 4 10.78 2.30 -12 16 -4 14.98 2.73 -12 16 4 10.06 2.19 12 17 4 1.94 1.60 -12 17 -4 3.75 1.59 12 17 -4 -0.76 1.55 -12 -16 -5 12.36 1.82 -12 -15 -5 13.02 2.53 -12 -13 -5 2.15 2.66 12 -13 -5 4.81 2.70 -12 -12 -5 93.79 6.26 12 -12 -5 91.99 6.18 -12 -11 -5 50.81 5.23 12 -11 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10.70 -12 4 -5 59.12 10.81 12 5 -5 445.10 13.70 -12 5 5 403.80 13.96 12 5 5 372.86 13.44 -12 5 -5 394.10 26.37 12 5 -5 420.62 13.49 -12 5 -5 403.62 13.79 12 5 -5 410.27 13.47 -12 5 -5 403.87 13.39 -12 5 5 456.23 14.45 12 6 -5 34.02 4.41 -12 6 5 40.03 5.10 12 6 5 33.21 4.59 12 6 -5 35.88 4.43 12 6 -5 38.45 4.75 -12 6 -5 38.07 4.85 -12 6 -5 31.75 3.98 12 6 5 34.05 4.44 -12 6 -5 32.46 4.20 -12 6 5 42.92 5.04 -12 6 -5 36.38 4.47 12 7 -5 251.94 10.49 -12 7 5 254.78 11.15 12 7 5 237.56 10.87 12 7 -5 260.36 10.75 -12 7 -5 255.83 11.09 -12 7 -5 245.38 9.91 -12 7 -5 254.21 10.36 12 7 5 239.43 10.34 12 7 -5 236.76 10.31 -12 7 -5 251.69 10.45 -12 7 5 258.57 11.26 -12 7 -5 257.05 10.50 12 8 -5 60.60 5.77 12 8 -5 61.62 5.72 12 8 5 57.10 6.02 12 8 -5 66.70 5.81 -12 8 -5 59.76 6.16 -12 8 -5 67.06 5.99 12 8 -5 50.65 5.33 -12 8 -5 68.60 5.67 12 8 5 64.55 5.88 -12 8 -5 66.19 5.95 -12 8 -5 60.90 5.47 -12 8 5 62.77 6.16 -12 8 -5 63.89 5.48 12 8 -5 67.04 5.73 -12 8 -5 65.24 5.57 12 9 -5 195.37 9.39 12 9 5 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4 2 20.00 2.62 -25 4 2 19.74 2.80 -25 5 2 4.81 1.67 25 5 -2 6.22 2.08 -25 5 2 3.80 2.15 25 6 -2 21.99 2.37 -25 6 2 19.84 2.56 25 7 -2 7.90 1.83 -25 7 2 7.40 1.79 -25 7 -2 7.24 1.82 -25 -6 -3 3.66 1.69 -25 -6 3 2.60 1.42 25 -6 -3 6.05 1.66 25 -6 -3 6.27 1.64 -25 -5 3 1.20 1.64 -25 -5 -3 2.42 1.97 -25 -5 -3 1.61 1.51 25 -5 -3 3.89 1.94 25 -5 3 1.00 1.45 25 -5 -3 2.17 1.66 -25 -4 3 -0.52 1.92 -25 -4 -3 0.81 1.54 -25 -4 -3 0.06 2.15 25 -4 -3 3.20 2.02 25 -4 3 0.12 1.73 25 -4 -3 1.20 1.72 -25 -3 3 1.65 2.20 -25 -3 -3 -0.08 1.58 -25 -3 -3 -0.63 2.22 25 -3 -3 0.15 1.98 25 -3 3 -2.17 2.07 25 -3 -3 0.47 1.69 -25 -2 3 -0.30 2.33 -25 -2 -3 3.70 2.60 -25 -2 3 -0.18 2.04 25 -2 -3 2.24 2.04 25 -2 3 -0.89 2.07 25 -2 -3 0.25 1.59 -25 -1 3 2.41 2.38 -25 -1 -3 1.31 2.33 -25 -1 3 -0.56 2.20 25 -1 -3 2.60 2.20 25 -1 3 -0.08 2.21 -25 0 -3 2.83 2.42 -25 0 3 -1.22 2.31 -25 0 3 3.31 2.46 25 0 -3 5.15 2.14 25 0 3 1.34 2.18 -25 1 3 2.50 2.20 25 1 -3 1.18 1.80 -25 1 -3 1.26 2.11 25 1 3 0.19 2.25 -25 2 -3 1.70 2.11 25 2 3 2.12 2.13 -25 2 3 2.30 2.25 -25 2 -3 1.87 1.82 -25 3 -3 -0.29 1.70 25 3 3 0.79 1.77 -25 3 3 -1.88 1.94 -25 3 -3 -1.93 1.70 25 4 3 0.12 1.55 -25 4 3 1.51 1.69 -25 4 -3 1.51 1.51 -25 4 3 1.23 1.71 -25 5 3 1.30 1.52 -25 -5 -4 3.22 1.58 25 -5 -4 2.96 1.52 -25 -4 4 7.39 1.85 -25 -4 -4 5.93 1.96 25 -4 -4 0.84 1.55 25 -4 4 3.03 1.44 -25 -3 4 12.15 2.13 -25 -3 -4 16.66 2.65 25 -3 -4 17.28 2.31 25 -3 4 16.61 2.34 -25 -2 4 13.55 2.30 -25 -2 -4 15.41 2.58 25 -2 -4 9.50 2.01 25 -2 4 9.41 2.16 -25 -1 4 0.56 1.89 -25 -1 -4 2.23 2.00 25 -1 -4 1.02 1.64 25 -1 4 2.17 1.91 -25 0 -4 18.99 2.56 25 0 -4 16.38 2.11 25 0 4 14.50 2.41 -25 0 4 16.12 2.60 25 0 -4 18.47 2.27 -25 1 -4 -0.96 1.73 25 1 4 -0.98 1.83 -25 1 4 2.76 2.22 25 1 -4 -3.10 1.78 25 2 4 14.82 2.24 -25 2 4 15.32 2.48 -25 2 -4 7.61 1.99 25 2 -4 7.94 1.88 25 3 4 14.98 2.02 -25 3 4 11.56 2.19 -25 3 -4 14.39 2.05 25 -1 5 5.72 1.65 -25 -1 5 5.75 1.66 25 0 5 4.32 1.56 -25 0 5 4.07 1.67 25 1 5 4.16 1.55 -25 1 5 9.40 1.85 -25 2 5 2.32 1.52 26 -6 0 35.44 2.64 -26 -5 0 0.71 1.61 26 -5 0 0.62 1.51 -26 -4 0 45.22 3.41 26 -4 0 47.33 3.30 -26 -4 0 49.90 3.46 -26 -3 0 22.90 2.95 -26 -3 0 20.21 2.60 26 -3 0 18.98 2.61 -26 -2 0 4.54 2.21 -26 -2 0 3.22 1.98 26 -2 0 8.67 2.38 -26 -1 0 22.08 3.08 -26 -1 0 30.39 2.96 26 -1 0 31.93 3.14 -26 0 0 7.37 2.52 -26 0 0 3.37 1.86 26 0 0 8.52 2.16 -26 1 0 29.62 2.67 26 1 0 31.85 2.95 -26 1 0 36.09 3.58 26 2 0 10.24 2.04 -26 2 0 3.70 1.97 -26 3 0 25.35 2.80 -26 5 0 7.57 2.03 -26 -5 1 1.91 1.66 -26 -5 -1 0.85 1.49 -26 -5 -1 1.47 1.53 26 -5 -1 0.68 1.56 26 -5 1 2.21 1.53 26 -5 -1 -0.29 1.51 -26 -4 1 7.79 2.14 -26 -4 -1 6.05 1.82 -26 -4 -1 3.39 1.97 26 -4 -1 3.84 1.84 26 -4 1 3.03 1.68 -26 -4 1 7.42 2.00 26 -4 -1 3.99 1.71 -26 -3 1 -1.18 1.99 -26 -3 -1 2.25 1.81 -26 -3 -1 2.23 2.03 26 -3 -1 0.67 1.83 26 -3 1 1.42 1.86 -26 -3 1 -0.19 1.81 -26 -2 1 39.28 3.36 -26 -2 -1 30.25 2.75 -26 -2 -1 34.52 3.48 26 -2 -1 32.94 3.02 26 -2 1 31.59 3.03 -26 -2 1 29.58 3.23 -26 -1 1 -0.43 1.91 -26 -1 -1 2.85 1.77 -26 -1 -1 -1.97 2.15 26 -1 -1 0.02 1.99 26 -1 1 1.98 2.14 -26 -1 1 -0.23 2.16 -26 0 1 42.72 3.38 -26 0 -1 37.25 2.87 -26 0 -1 42.02 3.71 26 0 -1 42.08 3.33 26 0 1 37.58 3.21 -26 0 1 40.24 3.68 -26 1 1 1.01 1.74 -26 1 -1 2.07 2.13 -26 1 1 -1.61 2.28 26 1 -1 1.48 1.82 26 1 1 5.54 2.18 -26 2 1 31.33 3.22 26 2 -1 31.97 2.58 26 2 1 29.92 2.71 -26 2 -1 32.41 3.16 -26 2 1 32.51 2.79 -26 3 1 0.03 1.84 -26 3 -1 -1.00 1.81 26 3 1 -4.49 1.62 -26 4 1 5.85 2.00 -26 5 1 -0.40 1.57 -26 -5 2 2.61 1.41 26 -5 -2 4.68 1.50 -26 -4 2 28.82 2.67 -26 -4 -2 21.49 2.46 26 -4 -2 22.23 2.32 26 -4 2 24.84 2.35 26 -4 -2 21.90 2.17 -26 -3 2 6.54 2.03 -26 -3 2 9.23 2.08 -26 -3 -2 8.51 2.21 26 -3 -2 12.20 2.11 26 -3 2 12.36 2.11 26 -3 -2 10.46 1.86 -26 -2 2 23.13 2.72 -26 -2 2 16.21 2.52 -26 -2 -2 23.23 2.85 26 -2 -2 24.43 2.72 26 -2 2 23.84 2.64 26 -2 -2 21.41 2.16 -26 -1 2 16.06 2.51 -26 -1 -2 11.50 2.56 -26 -1 2 9.28 2.32 26 -1 -2 13.02 2.22 26 -1 2 15.38 2.43 -26 0 2 36.45 3.15 -26 0 -2 31.63 3.20 -26 0 2 36.88 3.45 26 0 -2 37.77 2.87 26 0 2 41.14 3.21 -26 1 2 15.81 2.47 -26 1 -2 15.23 2.48 -26 1 2 13.61 2.59 26 1 -2 10.69 1.91 26 1 2 13.54 2.22 -26 2 -2 20.73 2.59 26 2 2 23.39 2.44 -26 2 2 21.15 2.42 -26 3 2 8.53 1.77 -26 -3 3 13.04 1.98 26 -3 -3 9.37 1.81 -26 -3 -3 7.74 1.95 26 -3 3 7.51 1.66 -26 -2 3 -0.50 1.69 26 -2 -3 1.46 1.50 -26 -2 -3 1.71 1.70 26 -2 3 0.85 1.68 -26 -1 3 36.31 2.97 -26 -1 -3 35.23 2.95 26 -1 -3 35.86 2.65 26 -1 3 37.84 2.94 -26 0 -3 1.57 1.60 26 0 3 1.84 1.72 -26 0 3 1.77 1.73 -26 1 -3 34.03 2.78 26 1 3 39.44 2.86 -26 1 3 37.32 2.99 26 2 3 5.79 1.70 -26 2 3 3.79 1.66 27 -2 0 0.38 1.43 -27 -2 0 0.58 1.49 27 -1 0 -0.27 1.40 -27 -1 0 -0.06 1.61 -27 0 0 -0.49 1.73 -27 1 0 -0.72 1.63 -27 -1 1 12.24 1.99 27 -1 1 13.35 1.93 -27 -1 -1 13.24 2.06 -27 0 1 7.50 1.95 -27 0 -1 3.87 1.72 -27 1 1 13.16 2.06 0 0 0 0.00 0.00 TITL s21rlw36_rint in Pna2(1) REM Pna2(1) (#33, found as Pc2(1)n in cab setting) CELL 1.54184 21.980490 10.619612 16.481770 90.0000 90.0000 90.0000 ZERR 9.00 0.000477 0.000220 0.000368 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y+1/2, z SYMM -x+1/2, y+1/2, z+1/2 SFAC C H N Fe UNIT 189.00 243.00 18.00 9.00 REM CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0 TEMP -123 SIZE 0.09 0.12 0.16 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 78911 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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 0.64758(2) 0.2500 0.76514(4) 0.03357(13) Uani 1 2 d S T P . . H1 H 0.684(2) 0.189(3) 0.675(4) 0.120(16) Uiso 1 1 d . . . . . Fe2 Fe 0.71102(2) 0.2500 0.57746(4) 0.03403(13) Uani 1 2 d S T P C . N1 N 0.79880(10) 0.2500 0.5526(2) 0.0329(5) Uani 1 2 d S T P . . N2 N 0.69251(10) 0.2500 0.3982(2) 0.0287(5) Uani 1 2 d S T P . . N3 N 0.60903(7) 0.33650(10) 0.85971(16) 0.0299(3) Uani 1 1 d . . . . . C1 C 0.89576(15) 0.2500 0.4386(4) 0.0585(10) Uani 1 2 d S T P . . H1A H 0.9096 0.2239 0.3607 0.088 Uiso 0.5 1 calc R U P A -1 H1B H 0.9115 0.2200 0.5113 0.088 Uiso 0.5 1 calc R U P A -1 H1C H 0.9107 0.3060 0.4412 0.088 Uiso 0.5 1 calc R U P A -1 C2 C 0.82684(13) 0.2500 0.4423(3) 0.0359(6) Uani 1 2 d S T P C . C3 C 0.79572(13) 0.2500 0.3273(3) 0.0344(6) Uani 1 2 d S T P . . H3 H 0.8206 0.2500 0.2541 0.041 Uiso 1 2 calc R U P C . C4 C 0.73342(13) 0.2500 0.3058(3) 0.0301(5) Uani 1 2 d S T P C . C5 C 0.71202(16) 0.2500 0.1708(3) 0.0473(8) Uani 1 2 d S T P . . H5A H 0.6795 0.2098 0.1605 0.071 Uiso 0.5 1 calc R U P B -1 H5B H 0.7461 0.2362 0.1153 0.071 Uiso 0.5 1 calc R U P B -1 H5C H 0.6966 0.3040 0.1489 0.071 Uiso 0.5 1 calc R U P B -1 C6 C 0.83162(12) 0.2500 0.6693(3) 0.0378(6) Uani 1 2 d S T P . . C7 C 0.84428(10) 0.32455(18) 0.7270(2) 0.0484(6) Uani 1 1 d . . . . . C8 C 0.86973(13) 0.3227(2) 0.8475(3) 0.0660(8) Uani 1 1 d . . . . . H8 H 0.8784 0.3723 0.8894 0.079 Uiso 1 1 calc R U . . . C9 C 0.88249(19) 0.2500 0.9067(4) 0.0764(15) Uani 1 2 d S T P . . H9 H 0.9001 0.2500 0.9884 0.092 Uiso 1 2 calc R U P . . C10 C 0.82942(16) 0.40289(18) 0.6627(3) 0.0678(8) Uani 1 1 d . . . . . H10A H 0.8480 0.4035 0.5788 0.102 Uiso 1 1 calc R U . . . H10B H 0.8453 0.4482 0.7125 0.102 Uiso 1 1 calc R U . . . H10C H 0.7852 0.4082 0.6546 0.102 Uiso 1 1 calc R U . . . C19 C 0.54664(11) 0.39983(14) 1.0239(2) 0.0424(5) Uani 1 1 d . . . . . H19A H 0.5792 0.4377 1.0465 0.064 Uiso 1 1 calc R U . . . H19B H 0.5250 0.3829 1.1002 0.064 Uiso 1 1 calc R U . . . H19C H 0.5181 0.4267 0.9665 0.064 Uiso 1 1 calc R U . . . C20 C 0.57361(9) 0.32637(12) 0.95997(18) 0.0307(4) Uani 1 1 d . . . . . C21 C 0.55876(12) 0.2500 1.0091(3) 0.0325(6) Uani 1 2 d S T P . . H21 H 0.5359 0.2500 1.0850 0.039 Uiso 1 2 calc R U P . . C22 C 0.61741(9) 0.41638(12) 0.80865(19) 0.0320(4) Uani 1 1 d . . . . . C23 C 0.66831(10) 0.46262(13) 0.8440(2) 0.0384(5) Uani 1 1 d . . . . . C24 C 0.67762(13) 0.53717(15) 0.7855(3) 0.0523(6) Uani 1 1 d . . . . . H24 H 0.7115 0.5695 0.8092 0.063 Uiso 1 1 calc R U . . . C25 C 0.63854(15) 0.56480(15) 0.6939(3) 0.0577(7) Uani 1 1 d . . . . . H25 H 0.6458 0.6155 0.6542 0.069 Uiso 1 1 calc R U . . . C26 C 0.58910(14) 0.51920(15) 0.6601(2) 0.0521(6) Uani 1 1 d . . . . . H26 H 0.5625 0.5387 0.5965 0.063 Uiso 1 1 calc R U . . . C27 C 0.57701(11) 0.44486(13) 0.7169(2) 0.0395(5) Uani 1 1 d . . . . . C28 C 0.71225(11) 0.43098(15) 0.9405(3) 0.0494(6) Uani 1 1 d . . . . . H28A H 0.6907 0.4210 1.0197 0.074 Uiso 1 1 calc R U . . . H28B H 0.7444 0.4711 0.9545 0.074 Uiso 1 1 calc R U . . . H28C H 0.7303 0.3802 0.9103 0.074 Uiso 1 1 calc R U . . . C29 C 0.52304(13) 0.39421(17) 0.6787(3) 0.0558(6) Uani 1 1 d . . . . . H29A H 0.5372 0.3437 0.6399 0.084 Uiso 1 1 calc R U . . . H29B H 0.4982 0.4244 0.6181 0.084 Uiso 1 1 calc R U . . . H29C H 0.4986 0.3815 0.7533 0.084 Uiso 1 1 calc R U . . . C11 C 0.62885(19) 0.2369(5) 0.3720(3) 0.0289(19) Uani 0.5 1 d D . P C -1 C12 C 0.5913(3) 0.3045(4) 0.3603(5) 0.0341(12) Uani 0.5 1 d D . P C -1 C13 C 0.5288(3) 0.2915(6) 0.3467(8) 0.0452(18) Uani 0.5 1 d D . P C -1 H13 H 0.5021 0.3365 0.3392 0.054 Uiso 0.5 1 calc R U P C -1 C14 C 0.5053(3) 0.2125(6) 0.3439(9) 0.0469(18) Uani 0.5 1 d . . P C -1 H14 H 0.4627 0.2041 0.3367 0.056 Uiso 0.5 1 calc R U P C -1 C15 C 0.5441(2) 0.1468(4) 0.3517(4) 0.0449(11) Uani 0.5 1 d D . P C -1 H15 H 0.5282 0.0933 0.3459 0.054 Uiso 0.5 1 calc R U P C -1 C16 C 0.6059(3) 0.1584(5) 0.3680(5) 0.0327(12) Uani 0.5 1 d D . P C -1 C17 C 0.6161(3) 0.3878(4) 0.3680(5) 0.0469(13) Uani 0.5 1 d D . P C -1 H17A H 0.6348 0.3961 0.4509 0.070 Uiso 0.5 1 calc R U P C -1 H17B H 0.5832 0.4271 0.3560 0.070 Uiso 0.5 1 calc R U P C -1 H17C H 0.6469 0.3954 0.3023 0.070 Uiso 0.5 1 calc R U P C -1 C18 C 0.6481(3) 0.0865(3) 0.3836(6) 0.0484(12) Uani 0.5 1 d D . P C -1 H18A H 0.6793 0.0878 0.3177 0.073 Uiso 0.5 1 calc R U P C -1 H18B H 0.6247 0.0361 0.3767 0.073 Uiso 0.5 1 calc R U P C -1 H18C H 0.6677 0.0890 0.4664 0.073 Uiso 0.5 1 calc R U P C -1 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 0.0401(3) 0.0253(2) 0.0354(2) 0.000 0.01485(18) 0.000 Fe2 0.0253(2) 0.0494(3) 0.0274(2) 0.000 0.00279(16) 0.000 N1 0.0239(10) 0.0385(13) 0.0363(13) 0.000 0.0007(9) 0.000 N2 0.0289(11) 0.0283(11) 0.0290(11) 0.000 0.0000(9) 0.000 N3 0.0306(8) 0.0270(8) 0.0320(8) -0.0013(6) 0.0019(6) 0.0011(6) C1 0.0298(16) 0.095(3) 0.050(2) 0.000 0.0077(14) 0.000 C2 0.0289(14) 0.0383(15) 0.0404(16) 0.000 0.0042(12) 0.000 C3 0.0367(15) 0.0319(14) 0.0346(15) 0.000 0.0088(12) 0.000 C4 0.0360(14) 0.0238(12) 0.0304(13) 0.000 0.0026(11) 0.000 C5 0.0479(18) 0.063(2) 0.0310(16) 0.000 0.0054(13) 0.000 C6 0.0224(12) 0.0553(19) 0.0357(15) 0.000 -0.0019(11) 0.000 C7 0.0339(11) 0.0655(16) 0.0459(13) -0.0057(11) -0.0001(9) -0.0152(10) C8 0.0517(15) 0.099(2) 0.0476(15) -0.0138(15) -0.0075(12) -0.0230(16) C9 0.043(2) 0.144(5) 0.042(2) 0.000 -0.0146(16) 0.000 C10 0.088(2) 0.0508(16) 0.0644(17) -0.0071(13) -0.0001(16) -0.0264(15) C19 0.0466(12) 0.0391(11) 0.0416(11) -0.0068(9) 0.0107(9) 0.0082(9) C20 0.0275(9) 0.0341(10) 0.0307(9) -0.0034(8) 0.0000(7) 0.0023(7) C21 0.0277(13) 0.0419(15) 0.0279(13) 0.000 0.0051(10) 0.000 C22 0.0373(10) 0.0249(9) 0.0340(10) -0.0011(8) 0.0052(8) 0.0049(8) C23 0.0432(11) 0.0276(10) 0.0443(11) -0.0015(8) 0.0021(9) -0.0006(8) C24 0.0648(16) 0.0321(11) 0.0601(15) 0.0000(11) 0.0021(13) -0.0102(11) C25 0.090(2) 0.0284(11) 0.0550(15) 0.0078(10) -0.0020(14) 0.0008(12) C26 0.0794(18) 0.0364(12) 0.0406(12) 0.0010(10) -0.0081(12) 0.0159(12) C27 0.0478(12) 0.0337(10) 0.0371(11) -0.0035(8) -0.0014(9) 0.0087(9) C28 0.0433(12) 0.0400(12) 0.0648(16) 0.0026(11) -0.0097(11) -0.0058(10) C29 0.0545(14) 0.0588(16) 0.0540(15) -0.0027(12) -0.0193(12) 0.0051(12) C11 0.0293(15) 0.031(6) 0.0260(14) -0.0048(17) -0.0002(11) 0.004(2) C12 0.044(4) 0.031(3) 0.027(2) -0.005(2) -0.0017(19) 0.006(3) C13 0.029(4) 0.077(4) 0.030(2) -0.002(2) 0.005(3) 0.017(4) C14 0.025(4) 0.083(4) 0.033(3) -0.006(2) 0.005(3) -0.003(4) C15 0.043(3) 0.057(3) 0.035(2) -0.008(2) 0.0055(18) -0.016(2) C16 0.038(3) 0.027(4) 0.033(2) 0.001(3) 0.0038(19) -0.006(3) C17 0.056(4) 0.037(4) 0.048(3) -0.004(3) -0.002(3) 0.015(4) C18 0.051(3) 0.029(3) 0.065(3) -0.001(2) 0.005(3) -0.004(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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 Fe2 Fe1 H1 39.1(16) . . ? N3 Fe1 H1 93.8(16) 7_565 . ? N3 Fe1 H1 171.5(16) . . ? N3 Fe1 Fe2 132.45(5) . . ? N3 Fe1 Fe2 132.45(5) 7_565 . ? N3 Fe1 N3 94.67(10) . 7_565 ? Fe1 Fe2 H1 40.3(16) . . ? N1 Fe2 Fe1 132.76(8) . . ? N1 Fe2 H1 118.1(16) . . ? N2 Fe2 Fe1 132.96(7) . . ? N2 Fe2 H1 124.5(16) . . ? N2 Fe2 N1 94.28(10) . . ? C2 N1 Fe2 125.5(2) . . ? C2 N1 C6 122.1(2) . . ? C6 N1 Fe2 112.43(18) . . ? C4 N2 Fe2 125.42(19) . . ? C4 N2 C11 120.9(3) . . ? C11 N2 Fe2 113.00(19) . . ? C20 N3 Fe1 125.34(14) . . ? C20 N3 C22 119.52(16) . . ? C22 N3 Fe1 115.00(12) . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? N1 C2 C1 119.2(3) . . ? N1 C2 C3 123.0(3) . . ? C3 C2 C1 117.8(3) . . ? C2 C3 H3 115.6 . . ? C4 C3 C2 128.7(3) . . ? C4 C3 H3 115.6 . . ? N2 C4 C3 123.1(3) . . ? N2 C4 C5 119.3(3) . . ? C3 C4 C5 117.6(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 N1 118.54(16) . . ? C7 C6 N1 118.55(16) 7_565 . ? C7 C6 C7 122.6(3) 7_565 . ? C6 C7 C10 120.9(2) . . ? C8 C7 C6 117.5(3) . . ? C8 C7 C10 121.6(3) . . ? C7 C8 H8 119.4 . . ? C9 C8 C7 121.1(3) . . ? C9 C8 H8 119.4 . . ? C8 C9 C8 120.2(4) 7_565 . ? C8 C9 H9 119.9 . . ? C8 C9 H9 119.9 7_565 . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? N3 C20 C19 119.31(18) . . ? N3 C20 C21 123.19(19) . . ? C21 C20 C19 117.49(19) . . ? C20 C21 C20 127.9(3) 7_565 . ? C20 C21 H21 116.1 7_565 . ? C20 C21 H21 116.1 . . ? C23 C22 N3 119.90(19) . . ? C27 C22 N3 119.29(19) . . ? C27 C22 C23 120.6(2) . . ? C22 C23 C28 120.4(2) . . ? C24 C23 C22 118.5(2) . . ? C24 C23 C28 121.1(2) . . ? C23 C24 H24 119.5 . . ? C25 C24 C23 121.1(2) . . ? C25 C24 H24 119.5 . . ? C24 C25 H25 120.0 . . ? C26 C25 C24 120.0(2) . . ? C26 C25 H25 120.0 . . ? C25 C26 H26 119.3 . . ? C25 C26 C27 121.4(2) . . ? C27 C26 H26 119.3 . . ? C22 C27 C29 120.1(2) . . ? C26 C27 C22 118.4(2) . . ? C26 C27 C29 121.5(2) . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C12 C11 N2 118.2(6) . . ? C16 C11 N2 119.9(6) . . ? C16 C11 C12 121.8(6) . . ? C11 C12 C13 118.0(7) . . ? C11 C12 C17 121.3(5) . . ? C13 C12 C17 120.7(7) . . ? C12 C13 H13 119.8 . . ? C12 C13 C14 120.4(6) . . ? C14 C13 H13 119.8 . . ? C13 C14 H14 120.0 . . ? C15 C14 C13 120.1(5) . . ? C15 C14 H14 120.0 . . ? C14 C15 H15 119.8 . . ? C14 C15 C16 120.3(6) . . ? C16 C15 H15 119.8 . . ? C11 C16 C18 120.2(5) . . ? C15 C16 C11 119.3(7) . . ? C15 C16 C18 120.5(6) . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? 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 H1 1.60(4) . ? Fe1 Fe2 2.4325(6) . ? Fe1 N3 1.9388(16) 7_565 ? Fe1 N3 1.9388(16) . ? Fe2 H1 1.56(4) . ? Fe2 N1 1.947(2) . ? Fe2 N2 1.947(2) . ? N1 C2 1.324(4) . ? N1 C6 1.434(4) . ? N2 C4 1.331(4) . ? N2 C11 1.443(5) . ? N3 C20 1.330(3) . ? N3 C22 1.436(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C1 C2 1.515(4) . ? C2 C3 1.400(4) . ? C3 H3 0.9500 . ? C3 C4 1.388(4) . ? C4 C5 1.509(4) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.401(3) . ? C6 C7 1.401(3) 7_565 ? C7 C8 1.397(4) . ? C7 C10 1.497(4) . ? C8 H8 0.9500 . ? C8 C9 1.383(4) . ? C9 C8 1.383(4) 7_565 ? C9 H9 0.9500 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 C20 1.509(3) . ? C20 C21 1.401(2) . ? C21 C20 1.401(2) 7_565 ? C21 H21 0.9500 . ? C22 C23 1.405(3) . ? C22 C27 1.400(3) . ? C23 C24 1.392(3) . ? C23 C28 1.502(3) . ? C24 H24 0.9500 . ? C24 C25 1.375(4) . ? C25 H25 0.9500 . ? C25 C26 1.369(4) . ? C26 H26 0.9500 . ? C26 C27 1.391(3) . ? C27 C29 1.506(3) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C11 C12 1.393(8) . ? C11 C16 1.389(9) . ? C12 C13 1.398(8) . ? C12 C17 1.481(8) . ? C13 H13 0.9500 . ? C13 C14 1.401(8) . ? C14 H14 0.9500 . ? C14 C15 1.379(11) . ? C15 H15 0.9500 . ? C15 C16 1.383(7) . ? C16 C18 1.514(8) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? 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 Fe1 N3 C20 C19 -179.91(15) . . . . ? Fe1 N3 C20 C21 -1.1(3) . . . . ? Fe1 N3 C22 C23 -88.4(2) . . . . ? Fe1 N3 C22 C27 86.8(2) . . . . ? Fe2 N1 C2 C1 180.000(0) . . . . ? Fe2 N1 C2 C3 0.000(0) . . . . ? Fe2 N1 C6 C7 86.8(2) . . . 7_565 ? Fe2 N1 C6 C7 -86.8(2) . . . . ? Fe2 N2 C4 C3 0.000(0) . . . . ? Fe2 N2 C4 C5 180.000(0) . . . . ? Fe2 N2 C11 C12 91.9(4) . . . . ? Fe2 N2 C11 C16 -83.6(4) . . . . ? N1 C2 C3 C4 0.000(0) . . . . ? N1 C6 C7 C8 172.5(2) . . . . ? N1 C6 C7 C10 -5.9(4) . . . . ? N2 C11 C12 C13 -174.2(5) . . . . ? N2 C11 C12 C17 3.0(7) . . . . ? N2 C11 C16 C15 175.5(4) . . . . ? N2 C11 C16 C18 -3.5(6) . . . . ? N3 C20 C21 C20 -4.9(5) . . . 7_565 ? N3 C22 C23 C24 175.1(2) . . . . ? N3 C22 C23 C28 -3.5(3) . . . . ? N3 C22 C27 C26 -174.10(19) . . . . ? N3 C22 C27 C29 4.0(3) . . . . ? C1 C2 C3 C4 180.000(0) . . . . ? C2 N1 C6 C7 -93.2(2) . . . 7_565 ? C2 N1 C6 C7 93.2(2) . . . . ? C2 C3 C4 N2 0.000(0) . . . . ? C2 C3 C4 C5 180.000(0) . . . . ? C4 N2 C11 C12 -97.0(4) . . . . ? C4 N2 C11 C16 87.5(4) . . . . ? C6 N1 C2 C1 0.000(0) . . . . ? C6 N1 C2 C3 180.000(0) . . . . ? C6 C7 C8 C9 0.7(5) . . . . ? C7 C6 C7 C8 -0.9(5) 7_565 . . . ? C7 C6 C7 C10 -179.3(2) 7_565 . . . ? C7 C8 C9 C8 -0.5(7) . . . 7_565 ? C10 C7 C8 C9 179.1(3) . . . . ? C19 C20 C21 C20 173.9(2) . . . 7_565 ? C20 N3 C22 C23 95.7(2) . . . . ? C20 N3 C22 C27 -89.0(2) . . . . ? C22 N3 C20 C19 -4.5(3) . . . . ? C22 N3 C20 C21 174.3(2) . . . . ? C22 C23 C24 C25 -0.9(4) . . . . ? C23 C22 C27 C26 1.1(3) . . . . ? C23 C22 C27 C29 179.3(2) . . . . ? C23 C24 C25 C26 0.8(4) . . . . ? C24 C25 C26 C27 0.3(4) . . . . ? C25 C26 C27 C22 -1.2(4) . . . . ? C25 C26 C27 C29 -179.3(3) . . . . ? C27 C22 C23 C24 -0.1(3) . . . . ? C27 C22 C23 C28 -178.7(2) . . . . ? C28 C23 C24 C25 177.7(3) . . . . ? C11 N2 C4 C3 -169.9(3) . . . . ? C11 N2 C4 C5 10.1(3) . . . . ? C11 C12 C13 C14 -0.5(13) . . . . ? C12 C11 C16 C15 0.1(6) . . . . ? C12 C11 C16 C18 -178.9(5) . . . . ? C12 C13 C14 C15 -1.5(16) . . . . ? C13 C14 C15 C16 2.9(13) . . . . ? C14 C15 C16 C11 -2.2(8) . . . . ? C14 C15 C16 C18 176.7(6) . . . . ? C16 C11 C12 C13 1.3(7) . . . . ? C16 C11 C12 C17 178.4(5) . . . . ? C17 C12 C13 C14 -177.7(9) . . . . ?