#------------------------------------------------------------------------------ #$Date: 2018-04-07 02:05:28 +0300 (Sat, 07 Apr 2018) $ #$Revision: 207255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045976.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_7045976 loop_ _publ_author_name 'Brook, David James Rawsthorne' 'Fleming, Connor' 'Chung, Dorothy' 'Richardson, Cardius L.' 'Ponce, Servando' 'Das, Raja' 'Srikanth, Hariharan' 'Heindl, Ranko' 'Noll, Bruce C.' _publ_section_title ; An Electron Transfer Driven Magnetic Switch: Ferromagnetic Exchange and Spin Delocalization in Iron Verdazyl Complexes. ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C8DT00805A _journal_year 2018 _chemical_absolute_configuration unk _chemical_formula_moiety 'C30 H30 Fe N12 O2, 2(F6 P)' _chemical_formula_sum 'C30 H30 F12 Fe N12 O2 P2' _chemical_formula_weight 936.45 _space_group_crystal_system tetragonal _space_group_IT_number 114 _space_group_name_Hall 'P -4 2n' _space_group_name_H-M_alt 'P -4 21 c' _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _atom_sites_solution_primary direct _audit_creation_date 2018-02-06 _audit_creation_method ; Olex2 1.2 (compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2018-02-15 deposited with the CCDC. 2018-04-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.8913(15) _cell_length_b 15.8913(15) _cell_length_c 14.8198(16) _cell_measurement_reflns_used 4496 _cell_measurement_temperature 150 _cell_measurement_theta_max 21.16 _cell_measurement_theta_min 2.79 _cell_volume 3742.5(6) _computing_cell_refinement 'Bruker SAINT v8.34A' _computing_data_collection 'Bruker APEX2 v2014.11.0' _computing_data_reduction 'Bruker SAINT v8.34A' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 150 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_measured_fraction_theta_full 0.9960 _diffrn_measured_fraction_theta_max 0.9960 _diffrn_measurement_device_type 'Bruker PHOTON100 CMOS' _diffrn_measurement_method 'omega-phi scans' _diffrn_radiation_monochromator 'Si-<111> channel cut crystal' _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7749 _diffrn_reflns_av_R_equivalents 0.1032 _diffrn_reflns_av_unetI/netI 0.0477 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 27667 _diffrn_reflns_theta_full 22.9012 _diffrn_reflns_theta_max 22.90 _diffrn_reflns_theta_min 2.05 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Mo _diffrn_source_type 'ALS beamline 11.3.1' _exptl_absorpt_coefficient_mu 0.757 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS v2014.5 (Sheldrick)' _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.6618 _exptl_crystal_description needle _exptl_crystal_F_000 1900.0303 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_recrystallization_method 'Recystallized from acetone/ether' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.002 _exptl_crystal_size_min 0.002 _refine_diff_density_max 0.4147 _refine_diff_density_min -0.3647 _refine_diff_density_rms 0.0831 _refine_ls_abs_structure_details 'Flack, H. D. (1983). Acta Cryst. A39, 876-881.' _refine_ls_abs_structure_Flack 0.06(6) _refine_ls_d_res_high 0.9956 _refine_ls_d_res_low 10.8382 _refine_ls_goodness_of_fit_ref 1.1493 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 44 _refine_ls_number_parameters 277 _refine_ls_number_reflns 1985 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.1473 _refine_ls_R_factor_all 0.0792 _refine_ls_R_factor_gt 0.0539 _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1403 _refine_ls_wR_factor_ref 0.1589 _reflns_Friedel_coverage 0.993 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 11 _reflns_limit_k_min -11 _reflns_limit_l_max 14 _reflns_limit_l_min -14 _reflns_number_gt 1530 _reflns_number_total 1985 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL sjsu001_0m_tet in P-421c #114 REM reset to P-421c #114 CELL 0.7749 15.8913 15.8913 14.8198 90 90 90 ZERR 1 0.0015 0.0015 0.0016 0 0 0 LATT -1 SYMM +Y,-X,-Z SYMM -X,-Y,+Z SYMM -Y,+X,-Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM 0.5-X,0.5+Y,0.5-Z SYMM 0.5-Y,0.5-X,0.5+Z SYMM 0.5+Y,0.5+X,0.5+Z SFAC C H N O P F Fe DISP C 0.004 0.002 13.872 DISP F 0.022 0.013 65.454 DISP Fe 0.368 0.995 4430.405 DISP H -0 0 0.627 DISP N 0.008 0.004 24.297 DISP O 0.014 0.007 40.889 DISP P 0.12 0.115 527.287 UNIT 30 30 12 2 2 12 1 DFIX 1.5 C13A C14A DFIX 1.5 C13A C15A DFIX 1.5 C13B C14B DFIX 1.5 C13B C15B DANG 2.44 C14B C15B DANG 2.44 C14A C15A EADP C2A N2B EADP C2B n2a EADP C1B N4A EADP C1A n4b EXYZ C1B N4A EXYZ n4b C1A EXYZ C2B n2a EXYZ N2B C2A L.S. 10 PLAN 20 SIZE 0.14 0.002 0.002 TEMP -123.15 BOND nameREM please do not modify atom names inside the instructions - they will be nameREM updated fmap 2 acta WGHT 0.1 FVAR 0.350167 REM REM REM Fe1 7 0.00000 0.00000 0.25144 10.50000 0.02937 0.04738 0.03722 = -0.00000 0.00000 -0.00559 P1 5 0.18838 0.31695 0.34224 11.00000 0.08257 0.06136 0.04868 = -0.00421 0.00558 -0.00535 N1 3 0.11415 0.02864 0.25098 11.00000 0.02945 0.04605 0.03956 = 0.00007 0.00833 -0.00085 F6 6 0.17148 0.21933 0.33605 11.00000 0.11844 0.07945 0.08380 = -0.02596 0.02400 -0.03968 F1 6 0.26477 0.30481 0.27711 11.00000 0.16084 0.08832 0.11369 = -0.01407 0.07104 -0.03775 C9 1 -0.05697 0.19132 0.05684 11.00000 0.05103 0.06817 0.05120 = 0.00731 -0.01064 0.02276 AFIX 43 H9 2 -0.10529 0.21173 0.02608 11.00000 -1.20000 AFIX 0 N6 3 -0.00059 0.09078 0.15971 11.00000 0.03702 0.04843 0.03846 = -0.00592 -0.00132 -0.01295 C6 1 0.04048 -0.19675 0.44424 11.00000 0.03659 0.06008 0.05547 = 0.00165 0.00585 -0.00086 AFIX 43 H6 2 0.00740 -0.23803 0.47411 11.00000 -1.20000 AFIX 0 N3 3 0.27694 0.06982 0.24839 11.00000 0.02671 0.07361 0.08697 = -0.01476 0.00245 -0.01688 C12 1 0.07545 0.12783 0.14476 11.00000 0.06525 0.03630 0.04223 = -0.00589 0.01032 0.00776 F4 6 0.11495 0.32590 0.41258 11.00000 0.10132 0.13397 0.13533 = -0.03065 0.04757 0.00591 N5 3 0.04517 -0.07960 0.34366 11.00000 0.03752 0.04085 0.03985 = -0.00179 0.00022 -0.00799 F2 6 0.24726 0.29607 0.42486 11.00000 0.09323 0.10052 0.09739 = 0.00171 -0.03070 -0.00811 C8 1 -0.06421 0.12349 0.11385 11.00000 0.05312 0.05913 0.04778 = 0.00234 -0.01458 0.00782 AFIX 43 H8 2 -0.11814 0.09854 0.12079 11.00000 -1.20000 AFIX 0 PART 2 C2B 1 0.14306 0.09045 0.19561 10.50000 0.05050 0.05075 0.03903 = -0.01148 0.01061 -0.01501 N2B 3 0.17000 -0.00961 0.30682 10.50000 0.02285 0.05379 0.04697 = -0.00754 -0.00100 -0.01027 PART 0 F5 6 0.13155 0.33488 0.26377 11.00000 0.19981 0.25923 0.10182 = -0.00130 -0.09548 0.02716 PART 2 C1B 1 0.25118 0.01241 0.31136 10.50000 0.04638 0.06379 0.06603 = -0.00658 -0.00050 -0.01466 PART 0 C5 1 0.12565 -0.19299 0.45785 11.00000 0.08218 0.04513 0.04666 = 0.01120 0.00079 0.01670 AFIX 43 H5 2 0.15258 -0.23262 0.49619 11.00000 -1.20000 AFIX 0 PART 2 n4b 3 0.22699 0.10901 0.18851 10.50000 0.03833 0.06454 0.04988 = 0.00377 0.01025 -0.00304 PART 0 C10 1 0.01883 0.22958 0.04403 11.00000 0.05680 0.06390 0.06760 = 0.01131 0.01586 0.01036 AFIX 43 H10 2 0.02390 0.27653 0.00472 11.00000 -1.20000 AFIX 0 C4 1 0.17242 -0.13058 0.41501 11.00000 0.04735 0.07080 0.04878 = -0.00947 -0.01991 0.02909 AFIX 43 H4 2 0.23147 -0.12656 0.42409 11.00000 -1.20000 AFIX 0 F3 6 0.21678 0.41368 0.35484 11.00000 0.18238 0.05839 0.07946 = 0.00206 0.02025 -0.00683 C7 1 0.00340 -0.13943 0.38625 11.00000 0.03961 0.05981 0.04656 = 0.00145 0.00105 0.00468 AFIX 43 H7 2 -0.05556 -0.14337 0.37651 11.00000 -1.20000 AFIX 0 PART 2 O1B 4 0.30420 -0.02076 0.36456 10.50000 0.05465 0.10069 0.06274 = -0.00009 -0.00534 -0.02189 PART 0 PART 1 C13A 1 0.36625 0.09905 0.25664 10.50000 0.07825 AFIX 13 H13A 2 0.36959 0.16076 0.24393 10.50000 -1.20000 AFIX 0 PART 0 C11 1 0.08671 0.19924 0.08848 11.00000 0.06315 0.05721 0.06991 = -0.01294 0.03583 -0.01098 AFIX 43 H11 2 0.14035 0.22498 0.08222 11.00000 -1.20000 AFIX 0 C3 1 0.13108 -0.07449 0.35888 11.00000 0.04019 0.05934 0.03760 = -0.02144 0.00835 0.00805 PART 1 O1A 4 0.25199 0.16024 0.13461 10.50000 0.05303 0.08135 0.06429 = -0.00500 0.00884 -0.00044 PART 0 PART 2 C15B 1 0.39781 0.08910 0.13572 10.50000 0.05803 AFIX 137 H15a 2 0.39683 0.03339 0.10737 10.50000 -1.50000 H15b 2 0.35782 0.12621 0.10489 10.50000 -1.50000 H15c 2 0.45456 0.11285 0.13122 10.50000 -1.50000 AFIX 0 C14B 1 0.39324 0.16065 0.28188 10.50000 0.13028 AFIX 137 H14a 2 0.34065 0.18632 0.30276 10.50000 -1.50000 H14b 2 0.42902 0.14775 0.33394 10.50000 -1.50000 H14c 2 0.42267 0.19990 0.24181 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C15A 1 0.39838 0.08141 0.34998 10.50000 0.12050 AFIX 137 H15d 2 0.40320 0.13436 0.38349 10.50000 -1.50000 H15e 2 0.35914 0.04383 0.38126 10.50000 -1.50000 H15f 2 0.45376 0.05454 0.34613 10.50000 -1.50000 AFIX 0 C14A 1 0.42109 0.05161 0.19118 10.50000 0.13336 AFIX 137 H14d 2 0.47694 0.07768 0.18904 10.50000 -1.50000 H14e 2 0.42640 -0.00700 0.21092 10.50000 -1.50000 H14f 2 0.39560 0.05330 0.13100 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C13B 1 0.37400 0.08132 0.23178 10.50000 0.08585 AFIX 13 H13B 2 0.40534 0.03338 0.25972 10.50000 -1.20000 AFIX 0 PART 0 PART 1 N4A 3 0.25118 0.01241 0.31136 10.50000 0.04638 0.06379 0.06603 = -0.00658 -0.00050 -0.01466 C1A 1 0.22699 0.10901 0.18851 10.50000 0.03833 0.06454 0.04988 = 0.00377 0.01025 -0.00304 n2a 3 0.14306 0.09045 0.19561 10.50000 0.05050 0.05075 0.03903 = -0.01148 0.01061 -0.01501 C2A 1 0.17000 -0.00961 0.30682 10.50000 0.02285 0.05379 0.04697 = -0.00754 -0.00100 -0.01027 HKLF 4 END Q1 1 0 0 0.5 11 0.05 0.41 REM The information below was added by Olex2. REM REM R1 = 0.0539 for 1530 Fo > 4sig(Fo) and 0.0792 for all 1985 data REM 277 parameters refined using 6 restraints REM Highest difference peak 0.4147, deepest hole -0.3647 REM Mean Shift 0.0001, Max Shift 0.0005. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0792 REM R1_gt = 0.0539 REM wR_ref = 0.1589 REM GOOF = 1.1493 REM Shift_max = 0.0005 REM Shift_mean = 0.0001 REM Reflections_all = 1985 REM Reflections_gt = 1530 REM Parameters = 277 REM Hole = -0.3647 REM Peak = 0.4147 REM Flack = 0.06(6) ; _cod_data_source_file c8dt00805a2.cif _cod_data_source_block sjsu001_0m_tet _cod_database_code 7045976 _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. Shared sites {C1B, N4A} {n4b, C1A} {C2B, n2a} {N2B, C2A} 3. Restrained distances C13A-C14A 1.5 with sigma of 0.02 C13A-C15A 1.5 with sigma of 0.02 C13B-C14B 1.5 with sigma of 0.02 C13B-C15B 1.5 with sigma of 0.02 C14B-C15B 2.44 with sigma of 0.04 C14A-C15A 2.44 with sigma of 0.04 4. Uiso/Uaniso restraints and constraints Uanis(C2A) = Uanis(N2B) Uanis(C2B) = Uanis(n2a) Uanis(C1B) = Uanis(N4A) Uanis(C1A) = Uanis(n4b) 5. Others Fixed Sof: C2B(0.5) N2B(0.5) C1B(0.5) n4b(0.5) O1B(0.5) C13A(0.5) H13A(0.5) O1A(0.5) C15B(0.5) H15a(0.5) H15b(0.5) H15c(0.5) C14B(0.5) H14a(0.5) H14b(0.5) H14c(0.5) C15A(0.5) H15d(0.5) H15e(0.5) H15f(0.5) C14A(0.5) H14d(0.5) H14e(0.5) H14f(0.5) C13B(0.5) H13B(0.5) N4A(0.5) C1A(0.5) n2a(0.5) C2A(0.5) 6.a Ternary CH refined with riding coordinates: C13A(H13A), C13B(H13B) 6.b Aromatic/amide H refined with riding coordinates: C9(H9), C6(H6), C8(H8), C5(H5), C10(H10), C4(H4), C7(H7), C11(H11) 6.c Idealised Me refined as rotating group: C15B(H15a,H15b,H15c), C14B(H14a,H14b,H14c), C15A(H15d,H15e,H15f), C14A(H14d, H14e,H14f) ; _iucr_refine_fcf_details ; data_sjsu001_0m_tet_CCDC1 _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 y,-x,-z 3 -y,x,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x+1/2,y+1/2,-z+1/2 6 -x,-y,z 7 -y+1/2,-x+1/2,z+1/2 8 y+1/2,x+1/2,z+1/2 _space_group_crystal_system tetragonal _space_group_IT_number 114 _space_group_name_H-M_alt 'P -4 21 c' _space_group_name_Hall ' P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _symmetry_space_group_name_Hall ' P -4 2n' _symmetry_Int_Tables_number 114 _cell_length_a 15.8913(15) _cell_length_b 15.8913(15) _cell_length_c 14.8198(16) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3742.5(6) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -15 -5 -2 414.579 310.643 196.303 10.922 o -15 -5 -1 107.031 -71.741 77.989 71.194 o -15 -4 -3 87.375 61.777 66.972 96.019 o -15 -4 -2 84.856 70.679 63.226 107.502 o -15 -4 -1 9.273 -32.701 70.205 88.585 o -15 -3 -4 743.842 748.518 69.433 42.077 o -15 -3 -3 35.450 16.567 54.621 145.939 o -15 -3 -2 619.371 658.065 59.747 57.701 o -15 -3 -1 147.886 96.803 57.350 126.186 o -15 -2 -4 153.585 126.028 66.790 93.512 o -15 -2 -3 157.084 49.793 57.721 125.511 o -15 -2 -2 59.366 6.802 54.226 147.617 o -15 -2 -1 87.202 43.928 56.034 136.758 o -15 -1 -5 2.636 -177.463 218.893 9.113 o -15 -1 -4 49.901 -74.020 70.770 86.991 o -15 -1 -3 119.857 48.023 58.756 123.198 o -15 -1 -2 439.882 479.538 62.149 73.814 o -15 -1 -1 58.080 -48.505 60.406 119.177 o -14 -7 -2 15.927 35.252 72.548 82.883 o -14 -7 -1 382.015 475.453 75.449 59.010 o -14 -6 -4 628.500 779.875 100.764 29.576 o -14 -6 -3 59.408 29.910 68.399 92.844 o -14 -6 -2 126.173 101.319 69.343 88.256 o -14 -6 -1 373.772 275.414 72.536 67.969 o -14 -5 -5 20.389 34.826 64.558 104.610 o -14 -5 -4 172.151 123.532 61.371 108.900 o -14 -5 -3 269.705 271.573 60.821 98.567 o -14 -5 -2 93.531 28.207 59.693 120.794 o -14 -5 -1 47.899 104.882 70.325 87.499 o -14 -4 -6 1102.010 1162.200 132.724 14.455 o -14 -4 -5 93.376 26.448 51.547 161.269 o -14 -4 -4 887.405 849.499 60.114 38.758 o -14 -4 -3 12.229 32.543 55.423 141.983 o -14 -4 -2 251.084 209.065 69.789 80.376 o -14 -4 -1 398.429 347.055 63.018 80.485 o -14 -3 -6 237.453 185.785 54.630 125.855 o -14 -3 -5 89.858 71.659 53.462 149.107 o -14 -3 -4 325.558 238.627 61.416 93.871 o -14 -3 -3 42.599 43.268 52.419 157.854 o -14 -3 -2 272.795 254.153 54.904 117.218 o -14 -3 -1 1.667 -34.581 52.587 157.896 o -14 -2 -6 261.110 213.836 57.314 112.337 o -14 -2 -5 211.744 235.917 55.824 121.310 o -14 -2 -4 152.015 186.926 53.785 138.151 o -14 -2 -3 81.037 125.320 53.533 147.636 o -14 -2 -2 587.782 596.501 57.690 64.049 o -14 -2 -1 29.045 3.814 52.139 160.373 o -14 -1 -7 126.756 -113.533 106.894 37.977 o -14 -1 -6 51.561 68.732 58.217 127.597 o -14 -1 -5 395.254 397.126 69.546 68.185 o -14 -1 -4 299.618 226.633 57.090 108.695 o -14 -1 -3 91.033 67.001 54.842 141.925 o -14 -1 -2 497.514 420.547 57.215 79.388 o -14 -1 -1 143.566 97.769 55.209 135.915 o -13 -9 -2 348.957 -57.822 210.085 9.773 o -13 -9 -1 413.934 423.839 98.386 38.233 o -13 -8 -4 135.651 220.524 80.781 64.266 o -13 -8 -3 14.729 -6.986 70.358 88.190 o -13 -8 -2 628.549 522.579 75.852 47.089 o -13 -8 -1 70.484 -1.170 67.897 94.264 o -13 -7 -5 27.914 43.147 69.037 91.407 o -13 -7 -4 243.858 283.674 71.126 76.336 o -13 -7 -3 3.930 -16.515 61.253 116.375 o -13 -7 -2 726.552 724.921 72.789 41.313 o -13 -7 -1 45.158 42.228 77.245 72.941 o -13 -6 -6 14.310 100.746 60.202 119.864 o -13 -6 -5 56.266 92.435 58.508 125.839 o -13 -6 -4 12.014 3.957 54.716 145.806 o -13 -6 -3 281.695 183.322 54.663 121.034 o -13 -6 -2 106.374 151.213 60.014 116.472 o -13 -6 -1 74.469 195.300 58.438 123.116 o -13 -5 -7 107.637 149.349 64.783 100.503 o -13 -5 -6 376.762 332.232 59.910 89.129 o -13 -5 -5 241.174 280.399 50.123 138.233 o -13 -5 -4 351.593 321.445 57.498 97.628 o -13 -5 -3 63.951 111.641 51.755 159.221 o -13 -5 -2 1067.960 1066.400 93.371 21.710 o -13 -5 -1 126.193 209.900 53.249 142.095 o -13 -4 -7 20.784 45.419 58.511 127.227 o -13 -4 -6 258.212 302.925 51.336 129.133 o -13 -4 -5 242.741 88.323 46.705 171.424 o -13 -4 -4 621.840 587.843 48.439 71.892 o -13 -4 -3 193.728 187.080 40.352 218.860 o -13 -4 -2 301.853 200.227 51.791 128.406 o -13 -4 -1 277.592 293.900 54.804 114.768 o -13 -3 -8 465.888 727.094 92.842 37.393 o -13 -3 -7 123.518 160.085 57.344 125.743 o -13 -3 -6 1154.190 1351.460 71.232 21.880 o -13 -3 -5 144.583 62.274 49.716 167.368 o -13 -3 -4 1805.050 1872.240 70.356 11.387 o -13 -3 -3 51.223 9.762 39.124 282.682 o -13 -3 -2 295.690 258.471 40.893 176.442 o -13 -3 -1 257.811 426.290 42.933 154.343 o -13 -2 -8 56.510 90.674 60.180 119.050 o -13 -2 -7 11.657 88.159 61.099 116.535 o -13 -2 -6 282.252 338.354 53.032 117.438 o -13 -2 -5 247.687 210.608 52.369 132.463 o -13 -2 -4 91.078 47.876 51.534 160.854 o -13 -2 -3 105.062 90.369 40.615 249.527 o -13 -2 -2 212.886 283.961 42.493 184.602 o -13 -2 -1 97.308 158.300 53.949 143.213 o -13 -1 -8 320.518 320.698 70.056 73.564 o -13 -1 -7 10.948 44.535 56.655 135.826 o -13 -1 -6 7.928 -38.279 61.135 116.820 o -13 -1 -5 188.618 186.441 56.679 122.462 o -13 -1 -4 252.482 234.830 51.372 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15970.900 355.528 0.178 o 10 0 1 3037.750 2713.900 64.686 4.850 o 10 0 2 4220.010 4004.460 84.605 2.436 o 10 0 3 229.020 215.582 35.807 244.434 o 10 0 4 180.278 189.803 34.698 283.447 o 10 0 5 223.466 195.606 39.319 217.810 o 10 0 6 115.289 125.439 43.569 214.133 o 10 0 7 1746.210 1952.830 66.178 11.698 o 10 0 8 1026.530 857.817 48.914 36.981 o 10 0 9 559.832 596.035 46.015 81.038 o 10 0 10 1798.630 1971.200 90.970 10.219 o 10 0 11 29.636 103.726 70.860 86.454 o 10 1 0 2737.660 3307.280 73.371 4.794 o 10 1 1 317.421 310.665 35.227 195.428 o 10 1 2 942.203 1037.980 41.206 39.031 o 10 1 3 714.920 694.417 39.684 66.272 o 10 1 4 902.020 853.938 42.831 45.088 o 10 1 5 96.238 112.870 38.696 272.737 o 10 1 6 1950.930 1830.510 62.743 10.795 o 10 1 7 250.950 271.400 45.923 157.443 o 10 1 8 716.736 556.999 47.903 65.201 o 10 1 9 141.562 132.356 51.162 155.427 o 10 1 10 1159.430 1341.030 77.870 20.845 o 10 1 11 209.074 183.454 74.375 73.587 o 10 2 0 514.063 545.440 33.942 111.866 o 10 2 1 2190.000 2187.180 59.271 8.490 o 10 2 2 652.060 650.107 37.650 77.134 o 10 2 3 1090.650 1054.420 44.250 32.127 o 10 2 4 3649.730 3136.390 79.832 3.428 o 10 2 5 223.617 277.777 39.378 204.550 o 10 2 6 4906.270 4547.300 109.487 1.811 o 10 2 7 273.884 257.655 50.818 132.185 o 10 2 8 1888.240 2106.240 98.958 9.051 o 10 2 9 96.853 137.454 69.744 87.572 o 10 2 10 2101.460 1931.080 87.061 8.841 o 10 2 11 84.332 142.082 78.550 69.558 o 10 3 0 17.088 12.714 30.373 472.056 o 10 3 1 295.576 314.466 37.474 188.570 o 10 3 2 365.067 467.550 39.967 136.826 o 10 3 3 309.437 279.596 41.797 165.149 o 10 3 4 251.071 162.158 38.233 223.679 o 10 3 5 44.993 2.731 51.494 164.077 o 10 3 6 726.458 842.016 61.563 45.286 o 10 3 7 57.814 102.103 54.638 143.730 o 10 3 8 1100.240 1091.820 64.877 26.866 o 10 3 9 47.485 161.936 70.171 87.374 o 10 3 10 713.434 549.147 82.485 39.188 o 10 3 11 23.304 -73.226 79.262 69.475 o 10 4 0 3128.430 3106.080 82.619 4.189 o 10 4 1 341.271 333.435 43.545 143.487 o 10 4 2 4015.820 4066.490 105.773 2.512 o 10 4 3 80.616 90.765 46.428 196.143 o 10 4 4 4213.680 4643.810 117.773 2.143 o 10 4 5 251.508 259.833 55.030 118.818 o 10 4 6 2023.230 2127.780 122.855 7.600 o 10 4 7 280.348 354.556 63.978 86.913 o 10 4 8 1896.360 1995.060 92.994 9.520 o 10 4 9 388.703 506.465 84.247 48.901 o 10 4 10 1147.050 1210.910 95.152 19.232 o 10 5 0 47.979 36.088 38.154 296.008 o 10 5 1 28.181 38.089 42.000 246.146 o 10 5 2 99.188 137.689 45.191 201.427 o 10 5 3 18.226 82.557 54.414 146.692 o 10 5 4 81.344 95.828 55.249 139.649 o 10 5 5 124.278 189.238 55.410 132.992 o 10 5 6 70.337 63.090 57.516 130.176 o 10 5 7 576.277 700.420 68.555 51.280 o 10 5 8 146.164 -60.776 62.854 107.931 o 10 5 9 101.888 138.765 79.956 66.936 o 10 5 10 134.121 140.964 84.247 59.949 o 10 6 0 1310.620 1380.770 56.823 20.768 o 10 6 1 194.219 151.740 43.811 194.613 o 10 6 2 3485.520 3425.360 97.122 3.371 o 10 6 3 149.621 197.636 54.782 133.313 o 10 6 4 1479.750 1459.270 79.475 15.588 o 10 6 5 122.242 100.843 56.660 130.618 o 10 6 6 350.746 272.398 62.344 88.378 o 10 6 7 648.156 688.003 69.708 47.285 o 10 6 8 1196.040 1161.840 89.056 19.879 o 10 6 9 314.113 324.040 81.000 57.692 o 10 6 10 707.287 730.096 144.315 16.834 o 10 7 0 199.177 283.452 48.783 150.760 o 10 7 1 93.394 56.204 43.461 223.406 o 10 7 2 709.114 688.662 51.428 57.627 o 10 7 3 4.519 79.068 58.200 128.581 o 10 7 4 584.740 558.384 67.029 55.907 o 10 7 5 97.885 28.270 60.589 117.163 o 10 7 6 1812.860 1630.820 82.181 11.658 o 10 7 7 30.442 92.398 78.251 71.006 o 10 7 8 502.855 736.933 91.430 37.213 o 10 7 9 171.251 221.264 89.170 52.580 o 10 8 0 904.839 789.663 59.158 39.670 o 10 8 1 140.416 139.931 60.093 114.668 o 10 8 2 1022.950 916.575 70.130 29.765 o 10 8 3 147.674 213.560 71.115 81.691 o 10 8 4 2706.550 2477.560 113.533 5.320 o 10 8 5 52.431 4.315 68.661 92.362 o 10 8 6 1658.250 1634.190 98.529 11.820 o 10 8 7 25.936 -65.327 81.282 66.061 o 10 8 8 860.012 843.237 92.757 27.455 o 10 9 0 620.270 631.741 59.935 58.319 o 10 9 1 355.831 379.137 68.160 73.167 o 10 9 2 355.351 497.592 78.801 55.752 o 10 9 3 238.150 199.702 76.185 69.178 o 10 9 4 133.030 243.802 80.744 64.132 o 10 9 5 379.918 582.427 88.753 44.199 o 10 9 6 40.543 42.834 81.816 65.064 o 10 9 7 18.149 45.616 83.880 61.994 o 10 10 0 309.213 175.362 99.079 41.519 o 10 10 2 708.836 726.375 120.527 22.239 o 10 10 4 151.306 10.204 112.091 34.454 o 10 10 6 40.520 168.332 120.421 29.968 o 11 0 1 541.210 726.782 44.463 77.779 o 11 0 2 1698.800 1615.090 67.450 13.448 o 11 0 3 259.512 241.358 40.148 193.698 o 11 0 4 1611.110 1669.240 68.490 13.961 o 11 0 5 169.798 264.726 45.029 179.437 o 11 0 6 12.385 -54.973 45.050 215.072 o 11 0 7 396.537 421.010 47.042 113.392 o 11 0 8 91.300 76.336 59.317 121.525 o 11 0 9 286.803 293.733 54.411 115.014 o 11 0 10 287.615 250.850 68.917 79.277 o 11 1 0 902.326 901.611 47.245 42.108 o 11 1 1 243.203 204.096 36.335 236.026 o 11 1 2 2148.960 1952.860 64.374 9.181 o 11 1 3 86.531 26.035 39.002 278.970 o 11 1 4 3908.580 3537.530 98.233 2.856 o 11 1 5 249.615 322.500 50.387 132.754 o 11 1 6 2377.090 2465.660 93.625 6.548 o 11 1 7 978.526 1115.170 62.320 30.384 o 11 1 8 574.286 453.713 57.206 71.288 o 11 1 9 93.757 70.984 65.981 98.614 o 11 1 10 392.516 464.957 66.438 70.998 o 11 2 0 240.898 117.199 34.094 279.703 o 11 2 1 198.232 191.130 35.692 263.422 o 11 2 2 1473.770 1469.290 52.464 17.874 o 11 2 3 203.370 178.908 42.595 198.890 o 11 2 4 999.746 1020.270 54.588 33.301 o 11 2 5 126.351 106.470 46.269 191.160 o 11 2 6 916.021 1001.370 56.876 35.922 o 11 2 7 375.573 322.012 58.956 91.819 o 11 2 8 734.995 738.997 67.828 43.567 o 11 2 9 76.970 151.945 74.116 78.011 o 11 2 10 111.212 170.580 79.075 67.965 o 11 3 0 6338.430 5734.560 118.538 1.118 o 11 3 1 470.176 410.209 38.616 124.120 o 11 3 2 3588.710 3370.640 87.809 3.325 o 11 3 3 246.987 138.194 48.422 156.573 o 11 3 4 746.759 883.704 58.521 44.997 o 11 3 5 563.488 526.720 65.186 59.915 o 11 3 6 29.090 39.372 59.278 123.891 o 11 3 7 364.652 414.852 65.025 76.836 o 11 3 8 271.278 331.314 68.925 77.983 o 11 3 9 163.601 131.609 79.721 66.265 o 11 3 10 2149.200 2256.730 143.247 6.396 o 11 4 0 143.826 178.716 43.203 207.121 o 11 4 1 106.962 148.092 46.902 186.167 o 11 4 2 14.449 96.240 50.316 171.292 o 11 4 3 58.142 26.470 50.324 170.890 o 11 4 4 226.341 274.217 59.872 104.666 o 11 4 5 156.043 222.872 66.729 91.525 o 11 4 6 96.681 -32.412 61.657 113.615 o 11 4 7 41.089 126.971 68.174 92.976 o 11 4 8 307.026 243.839 81.678 58.304 o 11 4 9 58.160 118.431 82.222 64.008 o 11 4 10 157.569 118.961 87.909 55.011 o 11 5 0 202.642 97.173 44.036 196.712 o 11 5 1 509.790 569.779 49.888 82.455 o 11 5 2 2278.570 1984.990 77.175 8.160 o 11 5 3 202.512 186.526 54.658 129.325 o 11 5 4 1942.930 1981.160 90.501 9.403 o 11 5 5 199.243 194.300 64.405 96.211 o 11 5 6 996.646 970.450 73.760 28.726 o 11 5 7 83.211 166.752 66.803 95.212 o 11 5 8 539.471 582.243 81.765 44.776 o 11 5 9 86.113 92.929 85.436 59.187 o 11 6 0 7.883 50.851 43.910 225.885 o 11 6 1 1.037 18.376 47.316 194.997 o 11 6 2 1706.440 1705.820 71.076 12.781 o 11 6 3 69.032 114.051 57.898 127.571 o 11 6 4 1330.910 1316.540 79.703 18.240 o 11 6 5 4.501 1.958 61.533 115.317 o 11 6 6 892.662 1079.900 71.366 30.718 o 11 6 7 0.694 -7.171 73.581 80.649 o 11 6 8 762.476 738.153 83.525 34.471 o 11 6 9 53.830 -45.521 94.999 48.313 o 11 7 0 3545.940 3577.230 95.106 3.222 o 11 7 1 10.222 -33.282 46.893 198.524 o 11 7 2 1639.490 1696.640 72.163 13.347 o 11 7 3 106.925 168.673 57.769 124.762 o 11 7 4 63.639 117.133 66.516 97.231 o 11 7 5 170.667 119.768 86.126 57.048 o 11 7 6 149.689 249.032 74.675 73.875 o 11 7 7 3.640 -111.913 74.508 78.654 o 11 7 8 484.179 532.788 91.715 40.002 o 11 8 0 328.260 237.078 60.239 96.689 o 11 8 1 271.427 360.629 65.645 83.709 o 11 8 2 279.866 269.525 64.797 87.985 o 11 8 3 61.445 136.025 75.576 75.463 o 11 8 4 232.582 376.808 82.494 57.507 o 11 8 5 45.418 232.627 83.643 61.392 o 11 8 6 83.013 -3.087 84.031 61.570 o 11 8 7 49.180 117.319 88.803 55.009 o 11 9 0 1148.480 1147.670 76.350 22.965 o 11 9 1 140.428 131.698 70.587 84.430 o 11 9 2 820.000 954.029 87.775 28.762 o 11 9 3 275.650 136.102 79.656 63.558 o 11 9 4 157.900 163.401 81.465 63.358 o 11 9 5 3.604 -73.449 83.879 62.060 o 11 9 6 50.146 15.709 85.108 60.158 o 11 10 0 0.303 -68.825 65.816 100.802 o 11 10 1 279.730 162.115 74.897 70.563 o 11 10 2 440.730 368.258 83.227 50.408 o 11 10 3 56.072 15.198 80.665 66.920 o 11 10 4 415.558 393.552 85.192 48.928 o 11 10 5 284.933 360.559 95.525 43.288 o 11 11 0 33.087 32.590 98.524 44.932 o 11 11 2 795.950 813.082 129.881 18.744 o 12 0 0 3143.750 2996.520 115.137 4.005 o 12 0 1 37.906 73.597 38.085 295.974 o 12 0 2 3847.670 3526.640 90.682 2.947 o 12 0 3 448.450 530.226 43.339 105.437 o 12 0 4 105.449 21.983 41.454 245.484 o 12 0 5 148.571 133.157 50.895 156.163 o 12 0 6 14.687 -19.640 51.312 165.778 o 12 0 7 165.416 163.184 54.135 136.376 o 12 0 8 363.832 474.435 57.648 88.588 o 12 0 9 487.328 513.445 68.750 60.754 o 12 1 0 2154.430 1987.110 64.631 9.055 o 12 1 1 33.657 -73.823 40.330 267.628 o 12 1 2 340.467 398.236 45.382 130.205 o 12 1 3 80.540 86.342 47.968 184.316 o 12 1 4 208.322 184.385 48.493 158.609 o 12 1 5 29.471 29.535 49.370 178.504 o 12 1 6 651.707 574.528 60.617 57.507 o 12 1 7 150.540 153.112 63.571 102.249 o 12 1 8 329.550 565.442 98.702 38.275 o 12 1 9 126.524 222.671 67.520 90.769 o 12 2 0 543.203 626.721 44.317 83.570 o 12 2 1 23.559 24.831 43.386 231.267 o 12 2 2 1455.610 1447.310 63.586 17.361 o 12 2 3 142.910 173.664 47.491 175.358 o 12 2 4 1869.540 1823.880 71.086 11.072 o 12 2 5 434.483 417.917 52.299 95.435 o 12 2 6 504.084 581.095 62.693 64.814 o 12 2 7 120.624 187.583 72.961 78.992 o 12 2 8 7.918 22.226 73.196 81.475 o 12 2 9 145.309 175.385 77.815 69.348 o 12 3 0 463.511 608.286 41.002 101.539 o 12 3 1 33.303 37.466 39.580 276.607 o 12 3 2 383.201 449.817 46.895 113.628 o 12 3 3 321.405 247.031 54.296 114.069 o 12 3 4 218.958 254.797 57.151 114.925 o 12 3 5 72.518 122.604 64.695 102.376 o 12 3 6 144.027 91.932 68.787 89.256 o 12 3 7 812.389 694.168 78.993 35.747 o 12 3 8 56.969 -28.639 79.013 69.780 o 12 3 9 310.435 352.675 85.751 51.942 o 12 4 0 1336.030 1520.060 62.128 18.671 o 12 4 1 74.713 175.232 51.644 156.829 o 12 4 2 3763.920 4197.620 117.776 2.620 o 12 4 3 148.332 84.359 55.294 135.658 o 12 4 4 1814.540 1918.350 96.601 10.032 o 12 4 5 157.706 245.297 69.708 83.832 o 12 4 6 164.588 161.348 73.257 77.501 o 12 4 7 84.829 43.034 78.376 70.506 o 12 4 8 742.896 981.039 119.261 20.808 o 12 4 9 362.628 281.100 234.138 7.805 o 12 5 0 73.849 112.895 46.758 193.056 o 12 5 1 95.532 80.080 55.811 136.599 o 12 5 2 271.982 326.146 55.351 111.817 o 12 5 3 482.594 542.935 58.532 73.347 o 12 5 4 715.712 804.991 69.786 41.875 o 12 5 5 871.187 925.348 78.701 30.965 o 12 5 6 756.792 850.082 82.172 33.692 o 12 5 7 74.375 65.362 76.434 74.094 o 12 5 8 294.740 240.034 82.426 57.768 o 12 6 0 3452.030 3583.980 100.534 3.300 o 12 6 1 83.074 46.407 52.370 156.344 o 12 6 2 2405.270 2567.670 114.010 5.942 o 12 6 3 33.087 68.235 61.961 113.142 o 12 6 4 941.403 995.603 72.274 30.261 o 12 6 5 145.364 -7.214 71.492 83.888 o 12 6 6 397.152 507.059 79.362 53.380 o 12 6 7 174.332 136.432 77.842 69.080 o 12 6 8 348.433 734.730 217.880 8.777 o 12 7 0 2230.290 2480.230 91.787 7.048 o 12 7 1 38.518 77.724 51.334 164.039 o 12 7 2 1737.010 1722.620 92.131 11.343 o 12 7 3 63.123 102.325 67.097 95.754 o 12 7 4 205.572 340.177 71.900 75.325 o 12 7 5 16.307 -22.715 71.507 85.374 o 12 7 6 323.477 395.388 86.237 50.514 o 12 7 7 171.607 79.620 97.828 44.697 o 12 8 0 4031.120 4085.020 122.866 2.439 o 12 8 1 116.220 74.662 70.926 85.029 o 12 8 2 1032.940 1253.080 88.594 21.736 o 12 8 3 139.211 104.167 81.481 64.195 o 12 8 4 504.339 429.087 84.202 46.516 o 12 8 5 40.535 10.809 88.991 55.070 o 12 8 6 280.082 343.813 96.802 42.481 o 12 9 0 353.066 509.992 70.852 65.530 o 12 9 1 8.791 79.249 73.139 81.466 o 12 9 2 343.522 387.565 84.005 52.355 o 12 9 3 44.696 132.630 82.851 63.107 o 12 9 4 402.791 178.626 85.149 52.439 o 12 9 5 211.100 336.659 215.876 9.243 o 12 10 0 363.899 415.337 71.578 66.406 o 12 10 1 69.225 84.885 79.662 68.210 o 12 10 2 601.607 381.214 87.193 42.018 o 13 0 1 92.154 63.763 46.190 198.302 o 13 0 2 2724.270 2763.060 88.479 5.277 o 13 0 3 18.341 58.422 42.328 242.349 o 13 0 4 1140.200 865.583 57.662 30.488 o 13 0 5 8.780 -14.086 52.057 161.109 o 13 0 6 12.777 -13.151 56.163 138.397 o 13 0 7 3.151 -31.777 58.246 128.701 o 13 0 8 197.453 82.651 79.752 66.019 o 13 1 0 1853.350 1930.220 75.861 10.634 o 13 1 1 140.121 111.682 51.458 154.915 o 13 1 2 1472.300 1591.990 73.209 15.469 o 13 1 3 167.507 202.523 53.003 139.485 o 13 1 4 144.145 254.304 64.722 96.687 o 13 1 5 175.086 95.884 56.134 129.488 o 13 1 6 43.135 7.693 62.735 110.668 o 13 1 7 11.239 2.892 66.427 98.939 o 13 1 8 409.081 428.794 93.060 42.034 o 13 2 0 80.374 86.734 45.718 202.315 o 13 2 1 97.868 164.973 47.939 178.751 o 13 2 2 206.395 308.925 53.210 128.045 o 13 2 3 102.558 120.189 51.895 155.353 o 13 2 4 85.824 54.756 54.453 144.487 o 13 2 5 240.222 255.169 57.653 111.244 o 13 2 6 278.587 284.098 64.346 88.626 o 13 2 7 10.054 50.224 73.683 80.345 o 13 2 8 53.703 128.051 76.781 73.299 o 13 3 0 67.163 7.658 42.770 235.813 o 13 3 1 260.893 353.646 48.170 137.660 o 13 3 2 262.575 250.279 50.292 136.561 o 13 3 3 44.420 54.229 54.424 146.292 o 13 3 4 1815.470 1910.050 77.360 10.889 o 13 3 5 133.555 61.285 73.239 79.624 o 13 3 6 1096.830 1106.890 96.742 20.344 o 13 3 7 131.039 51.089 75.579 75.009 o 13 3 8 491.797 541.127 100.449 34.454 o 13 4 0 111.142 215.094 49.613 163.293 o 13 4 1 278.897 241.832 57.999 107.168 o 13 4 2 298.931 330.442 61.760 91.504 o 13 4 3 198.876 122.626 61.478 107.008 o 13 4 4 625.342 663.375 67.341 50.740 o 13 4 5 241.752 269.305 74.718 70.285 o 13 4 6 253.499 144.480 78.684 65.536 o 13 4 7 23.178 -82.063 84.082 61.740 o 13 5 0 1929.900 2065.250 78.309 9.673 o 13 5 1 119.519 178.474 56.264 129.978 o 13 5 2 979.707 942.170 65.037 32.143 o 13 5 3 62.910 -93.403 55.896 138.972 o 13 5 4 299.198 199.683 72.742 72.785 o 13 5 5 254.263 266.432 77.293 65.745 o 13 5 6 393.391 306.616 77.950 58.970 o 13 5 7 108.075 95.879 92.888 49.980 o 13 6 0 14.537 123.859 58.968 124.642 o 13 6 1 72.933 176.438 62.387 108.955 o 13 6 2 111.002 50.277 61.883 111.618 o 13 6 3 286.770 173.711 72.134 74.976 o 13 6 4 10.597 -9.470 71.271 85.954 o 13 6 5 59.197 159.320 76.839 72.897 o 13 6 6 13.454 102.912 78.790 70.126 o 13 7 0 3264.330 3248.480 118.991 3.627 o 13 7 1 45.490 115.067 69.259 90.141 o 13 7 2 732.252 765.558 77.249 37.991 o 13 7 3 5.154 -50.502 81.945 65.025 o 13 7 4 318.006 282.217 84.464 54.100 o 13 7 5 27.836 -73.725 83.936 61.947 o 13 8 0 6.259 137.305 69.396 90.202 o 13 8 1 71.887 96.161 72.069 83.045 o 13 8 2 637.446 565.358 75.752 45.957 o 13 8 3 14.644 -52.324 82.961 63.434 o 13 8 4 142.095 218.238 98.270 43.939 o 13 9 0 266.744 284.282 80.383 60.607 o 13 9 1 417.411 265.667 85.961 49.988 o 14 0 0 509.081 551.757 72.444 54.672 o 14 0 1 21.658 -2.638 53.754 151.003 o 14 0 2 783.680 700.243 60.620 46.510 o 14 0 3 181.479 275.497 57.950 114.570 o 14 0 4 485.913 715.521 62.375 61.899 o 14 0 5 9.196 42.672 58.634 126.854 o 14 0 6 597.340 763.224 71.424 46.647 o 14 0 7 15.332 55.261 66.069 99.844 o 14 1 0 52.742 21.847 55.791 139.474 o 14 1 1 143.048 147.550 54.353 138.037 o 14 1 2 489.078 454.678 59.303 75.310 o 14 1 3 89.770 -19.160 57.047 132.712 o 14 1 4 303.239 341.620 61.218 91.996 o 14 1 5 400.531 457.488 66.312 70.915 o 14 1 6 53.817 -28.226 60.468 119.001 o 14 1 7 121.007 247.696 103.493 39.777 o 14 2 0 1571.720 1499.930 79.254 14.440 o 14 2 1 34.866 116.080 55.404 140.492 o 14 2 2 560.579 651.625 63.844 57.695 o 14 2 3 71.433 13.133 63.143 108.777 o 14 2 4 154.516 197.332 63.736 100.443 o 14 2 5 200.960 180.414 64.734 95.602 o 14 2 6 297.208 163.339 68.692 81.516 o 14 3 0 2.202 -91.114 58.080 129.442 o 14 3 1 1.900 -0.436 55.004 144.325 o 14 3 2 265.230 323.829 59.072 101.536 o 14 3 3 40.969 -35.269 57.799 130.411 o 14 3 4 330.934 229.614 62.994 90.005 o 14 3 5 84.737 136.806 64.920 101.101 o 14 3 6 234.905 213.363 75.663 69.936 o 14 4 0 174.356 142.674 61.070 109.220 o 14 4 1 396.266 485.908 65.880 70.927 o 14 4 2 254.884 236.137 67.701 83.943 o 14 4 3 16.099 31.089 65.062 103.043 o 14 4 4 911.495 935.191 71.715 32.116 o 14 4 5 102.181 178.956 80.044 66.457 o 14 4 6 1117.940 1477.560 256.289 5.390 o 14 5 0 25.611 9.064 60.099 120.757 o 14 5 1 50.512 15.861 64.271 105.318 o 14 5 2 94.585 131.577 64.493 102.172 o 14 5 3 274.485 69.183 65.061 93.751 o 14 5 4 169.227 -30.600 72.070 82.056 o 14 5 5 18.385 58.950 77.781 72.052 o 14 6 0 32.183 43.981 68.814 91.957 o 14 6 1 367.933 372.495 74.535 63.095 o 14 6 2 107.350 178.957 73.091 79.181 o 14 6 3 54.642 8.528 76.123 75.152 o 14 6 4 576.241 558.014 93.467 36.427 o 14 7 0 76.433 146.497 71.673 83.383 o 14 7 1 383.065 453.252 77.903 56.553 o 14 7 2 15.094 -30.218 78.486 70.872 o 15 0 1 0.089 52.273 57.894 130.157 o 15 0 2 387.012 376.801 75.451 60.946 o 15 0 3 1.738 -175.264 57.719 131.066 o 15 0 4 8.800 27.596 60.469 119.342 o 15 0 5 23.027 -94.566 134.961 23.969 o 15 1 0 1492.570 1419.350 85.449 15.132 o 15 1 1 67.237 168.279 60.478 116.147 o 15 1 2 546.461 584.212 64.182 60.271 o 15 1 3 118.591 88.683 60.400 115.938 o 15 1 4 75.834 196.008 62.821 107.001 o 15 1 5 1.046 245.888 226.560 8.495 o 15 2 0 617.765 452.980 61.727 62.573 o 15 2 1 87.417 -31.416 57.789 129.431 o 15 2 2 59.694 86.106 63.492 107.070 o 15 2 3 154.560 187.992 69.736 84.988 o 15 2 4 152.174 149.963 76.246 72.259 o 15 3 0 293.133 137.844 58.589 108.746 o 15 3 1 132.146 87.708 58.935 120.920 o 15 3 2 628.952 614.409 64.105 54.550 o 15 3 3 29.212 93.381 65.505 101.155 o 15 3 4 789.807 763.038 72.522 38.446 o 15 4 0 115.192 146.464 66.028 96.656 o 15 4 1 10.170 50.981 64.637 104.372 o 15 4 2 84.029 120.632 67.482 93.974 o 15 4 3 90.094 -5.043 67.661 94.632 o 15 5 0 4.132 13.727 79.918 68.359 o 15 5 1 105.650 128.876 75.387 75.131 o ; _olex2_submission_original_sample_id sjsu001 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 y,-x,-z 3 -y,x,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x+1/2,y+1/2,-z+1/2 6 -x,-y,z 7 -y+1/2,-x+1/2,z+1/2 8 y+1/2,x+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_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_group Fe1 Fe 0.0 0.0 0.251441(3) 0.0380(3) Uani 1.000000 2 S T P . P1 P 0.188377(3) 0.316949(3) 0.342237(3) 0.0642(3) Uani 1.000000 1 . . . . N1 N 0.114147(3) 0.028644(3) 0.250979(3) 0.0384(4) Uani 1.000000 1 . . . . F6 F 0.171481(3) 0.219328(3) 0.336054(3) 0.0939(4) Uani 1.000000 1 . . . . F1 F 0.264772(3) 0.304814(3) 0.277106(3) 0.1210(4) Uani 1.000000 1 . . . . C9 C -0.056974(3) 0.191321(3) 0.056840(3) 0.0568(4) Uani 1.000000 1 . . . . H9 H -0.105286(3) 0.211731(3) 0.026075(3) 0.0682(5) Uiso 1.000000 1 R . . . N6 N -0.000592(3) 0.090781(3) 0.159709(3) 0.0413(4) Uani 1.000000 1 . . . . C6 C 0.040476(3) -0.196754(3) 0.444237(3) 0.0507(4) Uani 1.000000 1 . . . . H6 H 0.007398(3) -0.238028(3) 0.474110(3) 0.0609(5) Uiso 1.000000 1 R . . . N3 N 0.276943(3) 0.069824(3) 0.248388(3) 0.0624(4) Uani 1.000000 1 . . . . C12 C 0.075448(3) 0.127832(3) 0.144757(3) 0.0479(4) Uani 1.000000 1 . . . . F4 F 0.114952(3) 0.325902(3) 0.412585(3) 0.1235(4) Uani 1.000000 1 . . . . N5 N 0.045170(3) -0.079597(3) 0.343658(3) 0.0394(4) Uani 1.000000 1 . . . . F2 F 0.247258(3) 0.296074(3) 0.424860(3) 0.0970(4) Uani 1.000000 1 . . . . C8 C -0.064205(3) 0.123492(3) 0.113849(3) 0.0533(4) Uani 1.000000 1 . . . . H8 H -0.118143(3) 0.098539(3) 0.120786(3) 0.0640(5) Uiso 1.000000 1 R . . . C2B C 0.143057(3) 0.090449(3) 0.195613(3) 0.0468(4) Uani 0.500000 1 . . . 2 N2B N 0.170004(3) -0.009611(3) 0.306818(3) 0.0412(4) Uani 0.500000 1 . . . 2 F5 F 0.131550(3) 0.334877(3) 0.263772(3) 0.1870(4) Uani 1.000000 1 . . . . C1B C 0.251180(3) 0.012411(3) 0.311359(3) 0.0587(4) Uani 0.500000 1 . . . 2 C5 C 0.125653(3) -0.192995(3) 0.457851(3) 0.0580(4) Uani 1.000000 1 . . . . H5 H 0.152585(3) -0.232622(3) 0.496187(3) 0.0696(5) Uiso 1.000000 1 R . . . n4b N 0.226994(3) 0.109010(3) 0.188506(3) 0.0509(4) Uani 0.500000 1 . . . 2 C10 C 0.018830(3) 0.229576(3) 0.044025(3) 0.0628(4) Uani 1.000000 1 . . . . H10 H 0.023901(3) 0.276531(3) 0.004724(3) 0.0753(5) Uiso 1.000000 1 R . . . C4 C 0.172425(3) -0.130579(3) 0.415008(3) 0.0556(4) Uani 1.000000 1 . . . . H4 H 0.231466(3) -0.126560(3) 0.424091(3) 0.0668(5) Uiso 1.000000 1 R . . . F3 F 0.216777(3) 0.413680(3) 0.354835(3) 0.1067(4) Uani 1.000000 1 . . . . C7 C 0.003399(3) -0.139433(3) 0.386246(3) 0.0487(4) Uani 1.000000 1 . . . . H7 H -0.055558(3) -0.143372(3) 0.376514(3) 0.0584(5) Uiso 1.000000 1 R . . . O1B O 0.304201(3) -0.020764(3) 0.364559(3) 0.0727(4) Uani 0.500000 1 . . . 2 C13A C 0.366252(3) 0.099048(3) 0.256640(3) 0.078245(3) Uiso 0.500000 1 D . . 1 H13A H 0.369586(3) 0.160759(3) 0.243925(3) 0.093894(3) Uiso 0.500000 1 R . . 1 C11 C 0.086705(3) 0.199243(3) 0.088477(3) 0.0634(4) Uani 1.000000 1 . . . . H11 H 0.140347(3) 0.224977(3) 0.082218(3) 0.0761(5) Uiso 1.000000 1 R . . . C3 C 0.131075(3) -0.074488(3) 0.358884(3) 0.0457(4) Uani 1.000000 1 . . . . O1A O 0.251988(3) 0.160235(3) 0.134611(3) 0.0662(4) Uani 0.500000 1 . . . 1 C15B C 0.397808(3) 0.089097(3) 0.135722(3) 0.058027(3) Uiso 0.500000 1 D . . 2 H15a H 0.396826(3) 0.033392(3) 0.107371(3) 0.087040(4) Uiso 0.500000 1 GR . . 2 H15b H 0.357817(3) 0.126206(3) 0.104890(3) 0.087040(4) Uiso 0.500000 1 GR . . 2 H15c H 0.454565(3) 0.112846(3) 0.131219(3) 0.087040(4) Uiso 0.500000 1 GR . . 2 C14B C 0.393243(3) 0.160655(3) 0.281883(3) 0.130283(3) Uiso 0.500000 1 D . . 2 H14a H 0.340655(3) 0.186318(3) 0.302756(3) 0.195425(4) Uiso 0.500000 1 GR . . 2 H14b H 0.429022(3) 0.147755(3) 0.333937(3) 0.195425(4) Uiso 0.500000 1 GR . . 2 H14c H 0.422669(3) 0.199903(3) 0.241808(3) 0.195425(4) Uiso 0.500000 1 GR . . 2 C15A C 0.398375(3) 0.081413(3) 0.349976(3) 0.120500(3) Uiso 0.500000 1 D . . 1 H15d H 0.403201(3) 0.134358(3) 0.383486(3) 0.180750(4) Uiso 0.500000 1 GR . . 1 H15e H 0.359138(3) 0.043829(3) 0.381255(3) 0.180750(4) Uiso 0.500000 1 GR . . 1 H15f H 0.453764(3) 0.054536(3) 0.346134(3) 0.180750(4) Uiso 0.500000 1 GR . . 1 C14A C 0.421088(3) 0.051615(3) 0.191184(3) 0.133360(3) Uiso 0.500000 1 D . . 1 H14d H 0.476942(3) 0.077679(3) 0.189044(3) 0.200039(4) Uiso 0.500000 1 GR . . 1 H14e H 0.426403(3) -0.007003(3) 0.210922(3) 0.200039(4) Uiso 0.500000 1 GR . . 1 H14f H 0.395597(3) 0.053305(3) 0.130997(3) 0.200039(4) Uiso 0.500000 1 GR . . 1 C13B C 0.374000(3) 0.081324(3) 0.231776(3) 0.085854(3) Uiso 0.500000 1 D . . 2 H13B H 0.405335(3) 0.033377(3) 0.259719(3) 0.103025(3) Uiso 0.500000 1 R . . 2 N4A N 0.251180(3) 0.012411(3) 0.311359(3) 0.0587(4) Uani 0.500000 1 . . . 1 C1A C 0.226994(3) 0.109010(3) 0.188506(3) 0.0509(4) Uani 0.500000 1 . . . 1 n2a N 0.143057(3) 0.090449(3) 0.195613(3) 0.0468(4) Uani 0.500000 1 . . . 1 C2A C 0.170004(3) -0.009611(3) 0.306818(3) 0.0412(4) Uani 0.500000 1 . . . 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0294(5) 0.0474(5) 0.0372(5) -0.0056(5) -0.000000 0.000000 P1 0.0826(7) 0.0614(6) 0.0487(6) -0.0053(6) 0.0056(6) -0.0042(6) N1 0.0295(7) 0.0461(7) 0.0396(6) -0.0009(7) 0.0083(7) 0.0001(7) F6 0.1184(7) 0.0795(7) 0.0838(6) -0.0397(7) 0.0240(7) -0.0260(7) F1 0.1608(7) 0.0883(7) 0.1137(6) -0.0377(7) 0.0710(7) -0.0141(7) C9 0.0510(7) 0.0682(7) 0.0512(6) 0.0228(7) -0.0106(7) 0.0073(7) N6 0.0370(7) 0.0484(7) 0.0385(6) -0.0129(7) -0.0013(7) -0.0059(7) C6 0.0366(7) 0.0601(7) 0.0555(6) -0.0009(7) 0.0058(7) 0.0016(7) N3 0.0267(7) 0.0736(7) 0.0870(6) -0.0169(7) 0.0024(7) -0.0148(7) C12 0.0652(7) 0.0363(7) 0.0422(6) 0.0078(7) 0.0103(7) -0.0059(7) F4 0.1013(7) 0.1340(7) 0.1353(6) 0.0059(7) 0.0476(7) -0.0306(7) N5 0.0375(7) 0.0408(7) 0.0399(6) -0.0080(7) 0.0002(7) -0.0018(7) F2 0.0932(7) 0.1005(7) 0.0974(6) -0.0081(7) -0.0307(7) 0.0017(7) C8 0.0531(7) 0.0591(7) 0.0478(6) 0.0078(7) -0.0146(7) 0.0023(7) C2B 0.0505(7) 0.0507(7) 0.0390(6) -0.0150(7) 0.0106(7) -0.0115(7) N2B 0.0229(7) 0.0538(7) 0.0470(6) -0.0103(7) -0.0010(7) -0.0075(7) F5 0.1998(7) 0.2592(7) 0.1018(6) 0.0272(7) -0.0955(7) -0.0013(7) C1B 0.0464(7) 0.0638(7) 0.0660(6) -0.0147(7) -0.0005(7) -0.0066(7) C5 0.0822(7) 0.0451(7) 0.0467(6) 0.0167(7) 0.0008(7) 0.0112(7) n4b 0.0383(7) 0.0645(7) 0.0499(6) -0.0030(7) 0.0103(7) 0.0038(7) C10 0.0568(7) 0.0639(7) 0.0676(6) 0.0104(7) 0.0159(7) 0.0113(7) C4 0.0474(7) 0.0708(7) 0.0488(6) 0.0291(7) -0.0199(7) -0.0095(7) F3 0.1824(7) 0.0584(7) 0.0795(6) -0.0068(7) 0.0203(7) 0.0021(7) C7 0.0396(7) 0.0598(7) 0.0466(6) 0.0047(7) 0.0010(7) 0.0014(7) O1B 0.0546(7) 0.1007(7) 0.0627(6) -0.0219(7) -0.0053(7) -0.0001(7) C11 0.0631(7) 0.0572(7) 0.0699(6) -0.0110(7) 0.0358(7) -0.0129(7) C3 0.0402(7) 0.0593(7) 0.0376(6) 0.0080(7) 0.0083(7) -0.0214(7) O1A 0.0530(7) 0.0813(7) 0.0643(6) -0.0004(7) 0.0088(7) -0.0050(7) N4A 0.0464(7) 0.0638(7) 0.0660(6) -0.0147(7) -0.0005(7) -0.0066(7) C1A 0.0383(7) 0.0645(7) 0.0499(6) -0.0030(7) 0.0103(7) 0.0038(7) n2a 0.0505(7) 0.0507(7) 0.0390(6) -0.0150(7) 0.0106(7) -0.0115(7) C2A 0.0229(7) 0.0538(7) 0.0470(6) -0.0103(7) -0.0010(7) -0.0075(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00400 0.00200 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom F 0.02200 0.01300 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150 26.14760 0.277599990368 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom H -0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom O 0.01400 0.00700 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom N 0.00800 0.00400 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom P 0.12000 0.11500 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450 1.11489999294 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom Fe 0.36800 0.99500 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350 76.88050 1.03690004349 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom 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 N1 Fe1 N1 179.581(4) 6 . N6 Fe1 N1 99.789(2) 6 . N6 Fe1 N1 79.919(2) . . N6 Fe1 N1 99.789(2) . 6 N6 Fe1 N1 79.919(2) 6 6 N6 Fe1 N6 93.402(3) 6 . N5 Fe1 N1 101.367(2) . 6 N5 Fe1 N1 78.925(2) . . N5 Fe1 N1 78.925(2) 6 6 N5 Fe1 N1 101.367(2) 6 . N5 Fe1 N6 158.8437(19) 6 6 N5 Fe1 N6 90.3815(18) . 6 N5 Fe1 N6 158.8437(19) . . N5 Fe1 N6 90.3815(18) 6 . N5 Fe1 N5 93.563(3) 6 . F1 P1 F6 88.567(3) . . F4 P1 F6 90.068(3) . . F4 P1 F1 176.219(4) . . F2 P1 F6 86.513(3) . . F2 P1 F1 89.581(3) . . F2 P1 F4 86.816(3) . . F5 P1 F6 92.253(3) . . F5 P1 F1 90.705(3) . . F5 P1 F4 92.872(3) . . F5 P1 F2 178.726(4) . . F3 P1 F6 172.688(4) . . F3 P1 F1 88.380(3) . . F3 P1 F4 92.562(3) . . F3 P1 F2 86.822(3) . . F3 P1 F5 94.427(3) . . N2B N1 C2B 118.065(4) . . C2A N1 n2a 118.065(4) . . C10 C9 C8 120.630(4) . . C12 N6 Fe1 114.953(3) . . C8 N6 Fe1 129.882(4) . . C8 N6 C12 115.083(4) . . C7 C6 C5 118.909(4) . . n4b N3 C1B 125.657(4) . . C13B N3 C1B 118.548(4) . . C13B N3 n4b 114.971(4) . . N4A N3 C13A 115.759(4) . . C1A N3 C13A 118.024(4) . . C1A N3 N4A 125.657(4) . . C11 C12 N6 123.560(4) . . C7 N5 Fe1 127.084(4) . 6 C3 N5 Fe1 115.379(3) . 6 C3 N5 C7 117.358(4) . . N6 C8 C9 124.020(4) . . C12 C2B N1 111.197(4) . . C3 N2B N1 111.674(4) . . O1B C1B N2B 124.247(4) . . C4 C5 C6 119.426(4) . . C11 C10 C9 118.559(4) . . C3 C4 C5 118.619(4) . . N5 C7 C6 123.836(4) . . C14A C13A C15A 107.658(4) . . C10 C11 C12 118.066(4) . . C4 C3 N5 121.828(4) . . C14B C13B C15B 110.830(4) . . n2a C1A O1A 121.074(4) . . C12 n2a N1 111.197(4) . . C3 C2A N1 111.674(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 N1 1.87020(18) . Fe1 N1 1.87020(18) 6 Fe1 N6 1.98226(15) 6 Fe1 N6 1.98226(15) . Fe1 N5 1.99573(15) . Fe1 N5 1.99573(15) 6 P1 F6 1.57706(16) . P1 F1 1.56292(13) . P1 F4 1.57118(13) . P1 F2 1.57634(13) . P1 F5 1.49963(13) . P1 F3 1.61291(16) . N1 C2B 1.35976(12) . N1 N2B 1.35730(12) . N1 n2a 1.35976(12) . N1 C2A 1.35730(12) . C9 C8 1.37435(12) . C9 C10 1.36264(14) . N6 C12 1.36233(14) . N6 C8 1.32439(12) . C6 C5 1.36983(14) . C6 C7 1.38403(12) . N3 C1B 1.36782(12) . N3 n4b 1.34364(11) . N3 C13A 1.49830(15) . N3 C13B 1.57254(16) . N3 N4A 1.36782(12) . N3 C1A 1.34364(11) . C12 C2B 1.44058(12) . C12 C11 1.41966(12) . C12 n2a 1.44058(12) . N5 C7 1.32027(12) . N5 C3 1.38606(14) . C2B n4b 1.37014(14) . N2B C1B 1.33831(14) . N2B C3 1.42863(12) . C1B O1B 1.26865(11) . C5 C4 1.39262(13) . C10 C11 1.35269(12) . C4 C3 1.38495(12) . C13A C15A 1.50081(15) . C13A C14A 1.50617(12) . C3 C2A 1.42863(12) . O1A C1A 1.20763(11) . C15B C13B 1.47810(16) . C14B C13B 1.49473(13) . N4A C2A 1.33831(14) . C1A n2a 1.37014(14) . loop_ _restr_distance_atom_site_label_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param _restr_distance_diff C13A C15A 1 1.5000 0.0200 -0.0008 C13A C14A 1 1.5000 0.0200 -0.0062 C14B C15B 1 2.4400 0.0400 -0.0075 C14A C15A 1 2.4400 0.0400 0.0126 C13B C15B 1 1.5000 0.0200 0.0219 C13B C14B 1 1.5000 0.0200 0.0053