#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:59:39 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266098 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707361.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_7707361 loop_ _publ_author_name 'Rajah, Divya' 'Pfrunder, Michael C.' 'Chong, Bowie S. K.' 'Ireland, Alexander R.' 'Etchells, Isaac M.' 'Moore, Evan G.' _publ_section_title ; Sensitised lanthanide luminescence using a RuII polypyridyl functionalised dipicolinic acid chelate. ; _journal_issue 21 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7400 _journal_page_last 7408 _journal_paper_doi 10.1039/d1dt00982f _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C45 H33 F12 K N7 O4 P2 Ru, F6 P' _chemical_formula_sum 'C45 H33 F18 K N7 O4 P3 Ru' _chemical_formula_weight 1310.86 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2020-06-29 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2021-02-25 deposited with the CCDC. 2021-04-26 downloaded from the CCDC. ; _cell_angle_alpha 89.234(5) _cell_angle_beta 85.686(5) _cell_angle_gamma 79.545(5) _cell_formula_units_Z 2 _cell_length_a 9.1630(5) _cell_length_b 11.2045(6) _cell_length_c 24.0190(18) _cell_measurement_reflns_used 6018 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 29.2650 _cell_measurement_theta_min 2.7650 _cell_volume 2418.1(3) _computing_cell_refinement 'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.17a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'silicon plate' _diffrn_detector_type 'Pilatus 300K' _diffrn_measured_fraction_theta_full 0.964 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -14.00 81.00 0.50 90.00 -- 4.93 19.00 30.00 190 2 \w -19.00 72.00 0.50 90.00 -- -6.80 37.00 150.00 182 3 \w -52.00 0.00 0.50 90.00 -- -6.80 113.00 105.00 104 4 \w -69.00 23.00 0.50 90.00 -- 4.93 -57.00-120.00 184 5 \w -74.00 -11.50 0.50 90.00 -- -6.80 -77.00 0.00 125 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, Pilatus 300K' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0236606000 _diffrn_orient_matrix_UB_12 -0.0540371000 _diffrn_orient_matrix_UB_13 0.0148588000 _diffrn_orient_matrix_UB_21 -0.0362516000 _diffrn_orient_matrix_UB_22 0.0278660000 _diffrn_orient_matrix_UB_23 0.0248304000 _diffrn_orient_matrix_UB_31 -0.0659097000 _diffrn_orient_matrix_UB_32 -0.0208625000 _diffrn_orient_matrix_UB_33 -0.0057320000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0914 _diffrn_reflns_av_unetI/netI 0.1005 _diffrn_reflns_Laue_measured_fraction_full 0.964 _diffrn_reflns_Laue_measured_fraction_max 0.964 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 21954 _diffrn_reflns_point_group_measured_fraction_full 0.964 _diffrn_reflns_point_group_measured_fraction_max 0.964 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.123 _diffrn_reflns_theta_min 2.479 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.633 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40176 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.17a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.800 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1308 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.01 _refine_diff_density_max 2.912 _refine_diff_density_min -1.545 _refine_diff_density_rms 0.213 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 682 _refine_ls_number_reflns 8324 _refine_ls_number_restraints 851 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.1614 _refine_ls_R_factor_gt 0.1280 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1974P)^2^+66.0229P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3302 _refine_ls_wR_factor_ref 0.3709 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6456 _reflns_number_total 8324 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00982f2.cif _cod_data_source_block Rutpycaphtpy _cod_depositor_comments 'Adding full bibliography for 7707361.cif.' _cod_original_cell_volume 2418.2(3) _cod_database_code 7707361 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Ru C30 H22 N4 O4 P2 F12' _chemical_oxdiff_usercomment 'Acetonitrile and water' _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. ; _reflns_odcompleteness_completeness 98.79 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.821(3) 0.179(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 3. Shared sites {P2B, P2A} {F6, F12A} {F2, F11A} {F3A, F3B} {P1B, P1A} {F1B, F1A} 4. Restrained distances F4B-F6B 2.3 with sigma of 0.02 F2B-F5B 2.3 with sigma of 0.02 F4B-F5B 2.3 with sigma of 0.02 F2B-F6B 2.3 with sigma of 0.02 F5B-F6B 3.2 with sigma of 0.02 F4B-F2B 3.2 with sigma of 0.02 P1A-F5B 1.6 with sigma of 0.02 P1B-F5B 1.6 with sigma of 0.02 P1A-F4B 1.6 with sigma of 0.02 P1B-F4B 1.6 with sigma of 0.02 F13-F18 \\sim F13-F17 \\sim F13-F14 \\sim F13-F16 \\sim F15-F18 \\sim F15-F17 \\sim F15-F14 \\sim F15-F16 with sigma of 0.04 P3-F13 \\sim P3-F18 \\sim P3-F15 \\sim P3-F17 \\sim P3-F14 \\sim P3-F16 with sigma of 0.02 F13-F15 \\sim F18-F17 \\sim F16-F14 with sigma of 0.05 5. Uiso/Uaniso restraints and constraints P3 \\sim F13 \\sim F18 \\sim F15 \\sim F17 \\sim F14 \\sim F16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02 Uanis(C39) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02 Uanis(N2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 Uanis(N5) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02 Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 Uanis(N7) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2 Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 Uanis(N3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02 Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 Uanis(P2B) = Uanis(P2A) Uanis(F2) = Uanis(F11A) Uiso(F6) = Uiso(F12A) Uanis(P1B) = Uanis(P1A) Uanis(F3A) = Uanis(F3B) Uiso(F1B) = Uiso(F1A) 6. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 7. Others Fixed Sof: P1A(0.6667) F4A(0.6667) F6A(0.6667) F1A(0.6667) F2A(0.6667) F5A(0.6667) F3A(0.6667) P2A(0.5) F7A(0.5) F12A(0.5) F11A(0.5) F8A(0.5) F10A(0.5) P2B(0.5) F6(0.5) F2(0.5) F9B(0.5) F10B(0.5) F7B(0.5) F8B(0.5) F9A(0.5) F5B(0.33333) F2B(0.33333) F6B(0.33333) F4B(0.33333) F3B(0.33333) P1B(0.33333) F1B(0.33333) 8.a Free rotating group: P3(F13,F18,F15,F17,F14,F16) 8.b Aromatic/amide H refined with riding coordinates: C44(H44), C15(H15), C42(H42), C38(H38), C35(H35), C21(H21), C14(H14), C43(H43), C3(H3), C25(H25), C7(H7), C12(H12), C13(H13), C2(H2), C4(H4), C45(H45), C9(H9), C23(H23), C18(H18), C34(H34), C32(H32), C17(H17), C5(H5), C37(H37), C33(H33), C20(H20), C39(H39) 8.c Idealised Me refined as rotating group: C30(H30A,H30B,H30C), C28(H28A,H28B,H28C) ; _shelx_res_file ; TITL dr-2-188_a.res in P-1 dr-2-188.res created by SHELXL-2018/3 at 15:49:27 on 29-Jun-2020 REM Old TITL DR-2-188 in P3 REM SHELXT solution in P-1: R1 0.283, Rweak 0.115, Alpha 0.244 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C49 N14 O11 F9b P4 Ru CELL 0.71073 9.163048 11.204549 24.018987 89.2337 85.6855 79.5451 ZERR 2 0.00049 0.000618 0.001751 0.0054 0.0052 0.0046 LATT 1 SFAC C H F K N O P Ru UNIT 90 66 36 2 14 8 6 2 RIGU EADP P2b P2a ISOR 0.02 0.02 C1 EADP F2 F11a EADP F6 F12a ISOR 0.02 0.02 C39 ISOR 0.01 0.2 N2 C19 C29 C35 C44 ISOR 0.01 0.2 C34 ISOR 0.01 0.2 C37 ISOR 0.005 0.02 N5 N1 ISOR 0.01 0.2 C43 ISOR 0.005 0.2 N7 C16 ISOR 0.01 0.2 C31 ISOR 0.005 0.02 N3 C15 C14 C13 C12 C11 ISOR 0.01 0.2 C20 SADI 0.04 F13 F18 F13 F17 F13 F14 F13 F16 F15 F18 F15 F17 F15 F14 F15 F16 SADI P3 F13 P3 F18 P3 F15 P3 F17 P3 F14 P3 F16 SADI 0.05 F13 F15 F18 F17 F16 F14 SIMU P3 F13 F18 F15 F17 F14 F16 EADP P1b P1a EADP F3a F3b EADP F1b F1a DFIX 2.3 F4b F6b DFIX 2.3 F2b F5b DFIX 2.3 F4b F5b DFIX 2.3 F2b F6b DFIX 3.2 F5b F6b DFIX 3.2 F4b F2b DFIX 1.6 P1a F5b DFIX 1.6 P1b F5b DFIX 1.6 P1a F4b DFIX 1.6 P1b F4b EXYZ P2b P2a EXYZ F6 F12a EXYZ F2 F11a EXYZ F3a F3b EXYZ P1b P1a EXYZ F1b F1a L.S. 10 PLAN 50 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta 50 SHEL 10 0.837 TWIN -1 0 0 0 -1 0 -0.4 0 1 2 REM REM REM WGHT 0.197400 66.022896 BASF 0.17867 FVAR 0.20178 RU1 8 0.147408 0.248376 0.709834 11.00000 0.01395 0.00549 = 0.04103 -0.00308 -0.00306 -0.00004 K1 4 0.479136 0.258919 0.040325 11.00000 0.03107 0.03195 = 0.03717 0.00159 -0.00665 -0.00592 PART 1 P1A 7 0.624293 0.532309 0.091996 10.66670 0.02026 0.03244 = 0.05683 -0.01416 0.00325 -0.00795 F4A 3 0.787311 0.550477 0.101102 10.66670 0.04180 F6A 3 0.615218 0.612135 0.041961 10.66670 0.04865 F1A 3 0.696537 0.416274 0.054395 10.66670 0.04278 F2A 3 0.465257 0.496224 0.088815 10.66670 0.03897 F5A 3 0.638205 0.437251 0.149542 10.66670 0.04122 F3A 3 0.552308 0.646047 0.130187 10.66670 0.04516 0.04188 = 0.09846 -0.03688 0.02063 -0.02541 PART 0 O3 6 0.769486 0.124837 0.197869 11.00000 0.02344 0.04730 = 0.04764 0.00115 -0.00637 0.01844 O2 6 0.204492 0.372347 0.094165 11.00000 0.01614 0.03738 = 0.04429 0.00972 -0.01328 0.00261 O1 6 0.029807 0.386439 0.163702 11.00000 0.01682 0.11113 = 0.05379 -0.00321 -0.00799 0.01746 O4 6 0.686826 0.171530 0.113851 11.00000 0.02767 0.02634 = 0.03389 -0.00432 -0.00632 0.01180 N5 5 0.364763 0.176693 0.726368 11.00000 0.01607 0.01232 = 0.02977 -0.00158 0.00169 -0.00092 N4 5 0.410395 0.256716 0.157187 11.00000 0.01740 0.01178 = 0.04045 -0.00124 -0.00486 0.00038 N7 5 -0.077267 0.315947 0.726824 11.00000 0.02006 0.01424 = 0.03346 -0.00094 -0.00506 -0.00799 N2 5 0.172858 0.254016 0.628447 11.00000 0.01982 0.00939 = 0.04176 -0.00344 -0.00419 -0.00638 N6 5 0.128215 0.234988 0.792293 11.00000 0.01967 0.01660 = 0.03798 -0.00495 -0.00332 -0.00009 N3 5 0.093291 0.083687 0.687629 11.00000 0.02223 0.01561 = 0.03236 0.00107 -0.00089 -0.00567 N1 5 0.202977 0.417759 0.697733 11.00000 0.01661 0.01540 = 0.02995 -0.00276 -0.00572 0.00157 C44 1 -0.329530 0.398923 0.705498 11.00000 0.02165 0.01837 = 0.04831 0.00064 -0.00249 0.00053 AFIX 43 H44 2 -0.398387 0.420111 0.678898 11.00000 -1.20000 AFIX 0 C29 1 0.666990 0.162430 0.167602 11.00000 0.02292 0.01327 = 0.03391 -0.00311 -0.00449 0.00430 C15 1 0.043784 0.002377 0.723081 11.00000 0.02200 0.01665 = 0.02692 0.00055 -0.00016 -0.00210 AFIX 43 H15 2 0.035933 0.015810 0.761404 11.00000 -1.20000 AFIX 0 C42 1 -0.269939 0.367605 0.799698 11.00000 0.01211 0.02504 = 0.05113 -0.00165 0.00282 0.00063 AFIX 43 H42 2 -0.299857 0.371304 0.837598 11.00000 -1.20000 AFIX 0 C36 1 0.246367 0.183972 0.820195 11.00000 0.01473 0.01890 = 0.03617 -0.00047 -0.00062 0.00198 C38 1 0.093509 0.200185 0.904973 11.00000 0.02472 0.01689 = 0.03508 0.00075 0.00288 -0.00713 AFIX 43 H38 2 0.081964 0.186604 0.943200 11.00000 -1.20000 AFIX 0 C35 1 0.488477 0.152086 0.689151 11.00000 0.01389 0.01506 = 0.02905 -0.00037 -0.00117 -0.00188 AFIX 43 H35 2 0.478309 0.167822 0.651389 11.00000 -1.20000 AFIX 0 C27 1 0.160138 0.359525 0.145431 11.00000 0.01622 0.03379 = 0.04241 0.00154 -0.01175 0.00509 C21 1 0.194189 0.352950 0.419505 11.00000 0.02926 0.01150 = 0.03710 -0.00324 0.00289 -0.00587 AFIX 43 H21 2 0.132845 0.419572 0.436707 11.00000 -1.20000 AFIX 0 C14 1 0.004599 -0.101735 0.701771 11.00000 0.02248 0.01843 = 0.03039 0.00083 -0.00221 -0.00468 AFIX 43 H14 2 -0.027847 -0.157736 0.726457 11.00000 -1.20000 AFIX 0 C19 1 0.319988 0.254568 0.335714 11.00000 0.02511 0.01159 = 0.03850 -0.00152 0.00039 -0.00623 C16 1 0.260159 0.256407 0.452469 11.00000 0.02644 0.02101 = 0.03379 -0.00097 -0.00391 -0.00882 C11 1 0.107519 0.061984 0.632374 11.00000 0.02261 0.01880 = 0.03033 0.00037 -0.00090 -0.00413 C43 1 -0.371448 0.408775 0.760895 11.00000 0.01962 0.02293 = 0.04821 -0.00621 -0.00196 0.00126 AFIX 43 H43 2 -0.468709 0.443311 0.772771 11.00000 -1.20000 AFIX 0 C40 1 -0.010873 0.270293 0.821470 11.00000 0.01446 0.01824 = 0.03747 -0.00537 -0.00309 -0.00271 C31 1 0.381279 0.155061 0.781269 11.00000 0.01991 0.00897 = 0.03154 -0.00017 -0.00002 -0.00226 C22 1 0.275981 0.303868 0.183705 11.00000 0.01435 0.00928 = 0.04161 -0.00207 -0.00866 0.00359 C3 1 0.287688 0.636691 0.670612 11.00000 0.02883 0.01011 = 0.04711 -0.00066 -0.01388 -0.00842 AFIX 43 H3 2 0.319498 0.709124 0.661291 11.00000 -1.20000 AFIX 0 C24 1 0.345857 0.253686 0.275637 11.00000 0.01371 0.01032 = 0.04212 0.00072 -0.00375 -0.00253 C25 1 0.489927 0.202360 0.248843 11.00000 0.01607 0.01511 = 0.04018 -0.00578 -0.00746 0.00210 AFIX 43 H25 2 0.565988 0.165433 0.270250 11.00000 -1.20000 AFIX 0 C7 1 0.245225 0.356153 0.545926 11.00000 0.03041 0.00999 = 0.03961 -0.00581 0.00126 -0.00462 AFIX 43 H7 2 0.272748 0.424777 0.529098 11.00000 -1.20000 AFIX 0 C6 1 0.217165 0.352398 0.602554 11.00000 0.02150 0.01010 = 0.03455 -0.00150 -0.00260 -0.00563 C12 1 0.066586 -0.041584 0.609719 11.00000 0.02676 0.02373 = 0.03006 -0.00008 -0.00320 -0.00664 AFIX 43 H12 2 0.075503 -0.054819 0.571373 11.00000 -1.20000 AFIX 0 C8 1 0.232594 0.257628 0.513682 11.00000 0.04975 0.00894 = 0.03814 -0.00156 -0.00010 -0.00840 C13 1 0.012384 -0.123600 0.646366 11.00000 0.02599 0.02090 = 0.03276 0.00083 -0.00406 -0.00644 AFIX 43 H13 2 -0.017803 -0.191992 0.632928 11.00000 -1.20000 AFIX 0 C41 1 -0.122690 0.320542 0.781945 11.00000 0.01857 0.01499 = 0.04033 0.00041 -0.00165 0.00067 C10 1 0.158435 0.157335 0.596940 11.00000 0.01842 0.00614 = 0.04069 -0.00148 -0.00319 0.00137 C2 1 0.279386 0.553142 0.628661 11.00000 0.02497 0.01645 = 0.04044 -0.00219 -0.00618 -0.00988 AFIX 43 H2 2 0.303904 0.569244 0.591382 11.00000 -1.20000 AFIX 0 C4 1 0.249879 0.612925 0.724482 11.00000 0.02481 0.01166 = 0.04357 -0.00291 -0.01201 0.00497 AFIX 43 H4 2 0.250763 0.670044 0.752136 11.00000 -1.20000 AFIX 0 C45 1 -0.175232 0.354670 0.689323 11.00000 0.01921 0.01541 = 0.04556 -0.00042 -0.00705 0.00180 AFIX 43 H45 2 -0.142850 0.353005 0.651658 11.00000 -1.20000 AFIX 0 C9 1 0.187287 0.153756 0.541831 11.00000 0.02734 0.00946 = 0.03882 -0.00197 -0.00212 -0.00357 AFIX 43 H9 2 0.178482 0.085476 0.521653 11.00000 -1.20000 AFIX 0 C23 1 0.243137 0.305664 0.238234 11.00000 0.01997 0.01467 = 0.04205 -0.00404 -0.00717 0.00483 AFIX 43 H23 2 0.148537 0.342756 0.252127 11.00000 -1.20000 AFIX 0 C18 1 0.386133 0.158068 0.368878 11.00000 0.03029 0.01382 = 0.03975 0.00065 -0.00367 0.00193 AFIX 43 H18 2 0.449446 0.092258 0.351838 11.00000 -1.20000 AFIX 0 C1 1 0.233657 0.446185 0.644438 11.00000 0.01487 0.01342 = 0.03615 -0.00599 -0.00646 -0.00066 C34 1 0.625906 0.104999 0.706606 11.00000 0.01473 0.01281 = 0.05018 -0.00457 -0.00376 -0.00226 AFIX 43 H34 2 0.708008 0.088159 0.680886 11.00000 -1.20000 AFIX 0 C32 1 0.524013 0.106857 0.799626 11.00000 0.02360 0.02154 = 0.04733 -0.00371 -0.01023 0.00600 AFIX 43 H32 2 0.536021 0.091968 0.837342 11.00000 -1.20000 AFIX 0 C17 1 0.358725 0.159261 0.426393 11.00000 0.03973 0.02323 = 0.04287 0.00450 -0.00126 0.00031 AFIX 43 H17 2 0.405587 0.095762 0.447699 11.00000 -1.20000 AFIX 0 C5 1 0.209012 0.500081 0.738156 11.00000 0.01884 0.01547 = 0.04011 -0.00796 -0.00052 -0.00022 AFIX 43 H5 2 0.185909 0.481774 0.775290 11.00000 -1.20000 AFIX 0 C37 1 0.232267 0.167832 0.875931 11.00000 0.01533 0.02194 = 0.03530 -0.00008 -0.00496 -0.00978 AFIX 43 H37 2 0.315030 0.135157 0.894957 11.00000 -1.20000 AFIX 0 C33 1 0.641489 0.083022 0.761849 11.00000 0.02454 0.01092 = 0.05256 -0.00556 -0.00799 0.00324 AFIX 43 H33 2 0.734898 0.050990 0.773703 11.00000 -1.20000 AFIX 0 C20 1 0.218212 0.350874 0.363137 11.00000 0.03003 0.01478 = 0.03670 0.00083 -0.00009 -0.00256 AFIX 43 H20 2 0.167628 0.413093 0.342092 11.00000 -1.20000 AFIX 0 C39 1 -0.028232 0.253425 0.875752 11.00000 0.02402 0.02134 = 0.04248 -0.00157 -0.00154 -0.00820 AFIX 43 H39 2 -0.121249 0.276858 0.894635 11.00000 -1.20000 AFIX 0 C30 1 0.841734 0.140791 0.090641 11.00000 0.02633 0.04117 = 0.03501 0.00039 -0.00786 0.01068 AFIX 137 H30A 2 0.874385 0.054474 0.092023 11.00000 -1.50000 H30B 2 0.903637 0.180000 0.112126 11.00000 -1.50000 H30C 2 0.848532 0.167787 0.052589 11.00000 -1.50000 AFIX 0 C26 1 0.514014 0.208017 0.192861 11.00000 0.02294 0.01576 = 0.03881 -0.00458 -0.00688 0.00748 C28 1 0.089654 0.422912 0.057149 11.00000 0.02425 0.05751 = 0.04573 0.02602 -0.01741 -0.00952 AFIX 137 H28A 2 0.135668 0.442522 0.021803 11.00000 -1.50000 H28B 2 0.030361 0.495073 0.073586 11.00000 -1.50000 H28C 2 0.027387 0.364405 0.051709 11.00000 -1.50000 AFIX 0 PART 1 P2A 7 0.730959 0.000892 -0.060189 10.50000 0.01548 0.02298 = 0.05367 0.00627 -0.00746 -0.00169 F7A 3 0.661948 0.023022 0.008000 10.50000 0.04159 F12A 3 0.880534 0.030780 -0.040130 10.50000 0.04038 F11A 3 0.577457 -0.029667 -0.078972 10.50000 0.01958 0.02681 = 0.09485 0.00305 -0.02026 -0.00595 F8A 3 0.657883 0.145164 -0.065821 10.50000 0.04211 F10A 3 0.789623 -0.133165 -0.045048 10.50000 0.04999 PART 2 P2B 7 0.730959 0.000892 -0.060189 10.50000 0.01548 0.02298 = 0.05367 0.00627 -0.00746 -0.00169 F6 3 0.880534 0.030780 -0.040130 10.50000 0.04038 F2 3 0.577457 -0.029667 -0.078972 10.50000 0.01958 0.02681 = 0.09485 0.00305 -0.02026 -0.00595 F9B 3 0.824843 -0.106539 -0.105013 10.50000 0.05054 F10B 3 0.721253 -0.105449 -0.016541 10.50000 0.04230 F7B 3 0.641177 0.099225 -0.024002 10.50000 0.04030 F8B 3 0.747183 0.091827 -0.111873 10.50000 0.04982 PART 1 F9A 3 0.787354 -0.005332 -0.119524 10.50000 0.04164 PART 0 AFIX 6 P3 7 0.278658 0.746413 0.468583 11.00000 0.05076 0.02925 = 0.07785 -0.00182 -0.02215 0.00070 F13 3 0.163972 0.770522 0.525054 11.00000 0.17687 0.24214 = 0.15179 -0.09829 0.03966 0.04634 F18 3 0.169936 0.853064 0.435674 11.00000 0.09179 0.15490 = 0.41322 0.17569 -0.12730 -0.05595 F15 3 0.393295 0.722304 0.412152 11.00000 0.17364 0.24968 = 0.10342 0.01696 0.03733 -0.07358 F17 3 0.387410 0.639682 0.501521 11.00000 0.09394 0.15902 = 0.18014 0.11493 -0.00080 0.03304 F14 3 0.371211 0.848102 0.489803 11.00000 0.18948 0.11842 = 0.35916 -0.06753 -0.14518 -0.04652 F16 3 0.186096 0.644694 0.447403 11.00000 0.20695 0.12997 = 0.14036 -0.02869 -0.00616 -0.11405 AFIX 0 PART 2 F5B 3 0.535080 0.461611 0.131324 10.33333 0.05161 F2B 3 0.481130 0.557091 0.048667 10.33333 0.06937 F6B 3 0.697842 0.630027 0.045282 10.33333 0.02830 F4B 3 0.756564 0.536049 0.127740 10.33333 0.03184 F3B 3 0.552308 0.646047 0.130187 10.33333 0.04516 0.04188 = 0.09846 -0.03688 0.02063 -0.02541 P1B 7 0.624293 0.532309 0.091996 10.33333 0.02026 0.03244 = 0.05683 -0.01416 0.00325 -0.00795 F1B 3 0.696537 0.416274 0.054395 10.33333 0.04278 HKLF 4 REM dr-2-188_a.res in P-1 REM wR2 = 0.3709, GooF = S = 1.069, Restrained GooF = 1.033 for all data REM R1 = 0.1280 for 6456 Fo > 4sig(Fo) and 0.1614 for all 8324 data REM 682 parameters refined using 851 restraints END WGHT 0.1974 66.0606 REM Highest difference peak 2.912, deepest hole -1.545, 1-sigma level 0.213 Q1 1 -0.2416 0.2524 0.7099 11.00000 0.05 2.91 Q2 1 0.5502 0.2366 0.7089 11.00000 0.05 2.44 Q3 1 0.1589 0.2420 0.6623 11.00000 0.05 2.18 Q4 1 0.1363 0.2523 0.7560 11.00000 0.05 1.90 Q5 1 0.1632 0.7230 0.5186 11.00000 0.05 1.85 Q6 1 0.2012 0.2281 0.7097 11.00000 0.05 1.81 Q7 1 0.1640 0.8663 0.4805 11.00000 0.05 1.80 Q8 1 0.2483 0.8224 0.4048 11.00000 0.05 1.77 Q9 1 0.4105 0.8324 0.4517 11.00000 0.05 1.68 Q10 1 0.1181 0.2175 0.7091 11.00000 0.05 1.35 Q11 1 0.0953 0.2767 0.7098 11.00000 0.05 1.31 Q12 1 0.3679 0.7039 0.5109 11.00000 0.05 1.19 Q13 1 0.3109 0.7230 0.5175 11.00000 0.05 1.05 Q14 1 0.9191 0.2655 0.0423 11.00000 0.05 1.05 Q15 1 0.3011 0.7576 0.4197 11.00000 0.05 1.04 Q16 1 0.2539 0.7771 0.4688 11.00000 0.05 1.00 Q17 1 0.3785 0.2586 0.5328 11.00000 0.05 0.99 Q18 1 0.4039 0.6615 0.4239 11.00000 0.05 0.95 Q19 1 0.0657 0.2596 0.0430 11.00000 0.05 0.89 Q20 1 0.1748 0.2254 0.5305 11.00000 0.05 0.86 Q21 1 0.3131 0.2381 0.0419 11.00000 0.05 0.85 Q22 1 0.8521 0.0368 -0.0955 11.00000 0.05 0.84 Q23 1 0.2417 0.8560 0.4981 11.00000 0.05 0.83 Q24 1 0.4056 0.6369 0.4513 11.00000 0.05 0.83 Q25 1 0.3281 0.7600 0.4723 11.00000 0.05 0.83 Q26 1 0.5029 0.4695 0.1117 11.00000 0.05 0.81 Q27 1 0.2780 0.3233 0.5973 11.00000 0.05 0.78 Q28 1 0.3956 0.2963 0.7066 11.00000 0.05 0.77 Q29 1 0.8631 0.0078 0.0666 11.00000 0.05 0.77 Q30 1 0.4852 0.6958 0.1261 11.00000 0.05 0.75 Q31 1 0.3577 0.7769 0.5162 11.00000 0.05 0.75 Q32 1 0.3265 0.7767 0.5365 11.00000 0.05 0.73 Q33 1 0.8811 0.4914 0.0660 11.00000 0.05 0.73 Q34 1 0.4733 0.2698 0.0832 11.00000 0.05 0.73 Q35 1 0.2194 0.4130 0.6596 11.00000 0.05 0.72 Q36 1 0.2724 0.2740 0.6677 11.00000 0.05 0.72 Q37 1 0.5266 0.2280 0.7827 11.00000 0.05 0.72 Q38 1 0.2242 0.2812 0.1400 11.00000 0.05 0.72 Q39 1 0.0288 0.5137 0.0910 11.00000 0.05 0.72 Q40 1 0.1716 0.6782 0.4621 11.00000 0.05 0.72 Q41 1 0.2260 0.2746 0.6269 11.00000 0.05 0.72 Q42 1 0.1917 0.6674 0.4734 11.00000 0.05 0.71 Q43 1 0.7068 0.2499 0.0366 11.00000 0.05 0.71 Q44 1 0.8144 -0.1392 -0.0845 11.00000 0.05 0.71 Q45 1 -0.0295 0.2504 0.7115 11.00000 0.05 0.70 Q46 1 0.5269 0.2339 0.0389 11.00000 0.05 0.70 Q47 1 0.2645 0.2251 0.5383 11.00000 0.05 0.70 Q48 1 0.6008 0.2025 -0.1268 11.00000 0.05 0.69 Q49 1 0.0296 0.6016 0.0340 11.00000 0.05 0.67 Q50 1 -0.0713 0.2846 0.8032 11.00000 0.05 0.67 ; _shelx_res_checksum 38085 _shelx_hkl_file ; 0 0 3 6.41074 1.27959 4 0 0 4 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4.78764 1 0 6 1 26.8369 5.60675 5 0 -6 -2 110.810 7.77789 1 0 6 2 97.8864 8.37335 5 0 6 2 121.955 8.43284 2 0 -6 -3 237.083 13.8502 1 0 6 3 227.241 14.2516 5 0 6 3 266.996 14.1660 2 0 -6 -4 224.717 13.7929 1 0 -6 -4 263.262 14.1221 5 0 6 4 217.947 14.1493 5 0 6 4 262.539 13.9612 2 0 6 5 99.6152 7.70544 2 0 6 5 108.409 8.47338 5 0 6 6 250.774 13.6408 2 0 6 6 225.880 14.0776 5 0 -6 -6 225.372 13.6177 5 0 -6 -7 137.269 8.65333 2 0 6 8 136.958 9.13825 2 0 6 8 150.746 9.21351 1 0 -6 -8 145.837 9.43556 5 0 6 8 152.231 9.94635 4 0 -6 -8 144.695 9.85783 4 0 -6 -8 137.417 8.89602 2 0 6 9 175.261 11.1908 2 0 6 9 202.927 11.3370 1 0 -6 -9 177.073 11.8910 4 0 -6 -9 196.820 11.4008 5 0 6 9 192.337 11.6317 4 0 -6 -9 183.139 10.9037 2 0 6 10 29.4394 4.56892 2 0 -6 -10 23.7056 4.33438 2 0 6 10 14.2807 5.00387 4 0 -6 -10 19.7619 5.26592 5 0 6 10 18.3771 3.87878 1 0 -6 -11 7.10553 4.26565 2 0 6 11 6.25483 4.33939 2 0 6 11 4.27286 3.72363 1 0 -6 -11 4.13518 4.75732 5 0 6 11 7.07965 4.96880 4 0 6 12 362.679 18.2321 2 0 6 12 295.165 18.2311 1 0 6 12 321.436 18.4750 4 0 -6 -12 340.087 18.2146 2 0 6 13 65.5846 6.09552 1 0 6 13 64.1659 6.85619 4 0 6 14 25.2509 4.88573 1 0 6 14 26.1288 6.25553 4 0 -6 -15 65.3984 8.49959 4 0 -6 -15 86.7790 7.12931 5 0 6 15 75.5197 7.95462 4 0 -6 -16 59.6231 6.31409 5 0 6 16 58.2337 7.33227 4 0 6 17 73.0848 6.96063 2 0 -6 -17 54.2256 6.36852 5 0 6 17 72.1811 8.07572 4 0 -6 -17 61.5282 6.46441 2 0 6 18 13.9437 5.67532 2 0 -6 -18 10.6583 4.85420 2 0 6 18 8.06878 6.74085 4 0 -6 -19 30.9407 5.53874 2 0 6 19 32.4259 6.14576 2 0 6 19 31.9853 7.44812 4 0 -6 -20 20.5368 5.15646 2 0 6 20 22.6654 6.47428 2 0 -6 -20 20.0116 5.34990 5 0 6 20 27.5893 7.37583 4 0 -6 -21 64.9830 6.88678 2 0 6 21 82.4716 8.91507 4 0 -6 -21 72.6638 6.81072 5 0 -6 -22 51.2495 6.37412 2 0 -6 -22 59.5234 6.37180 5 0 -6 -23-1.98831 5.05180 2 0 -6 -23-3.75712 7.77902 4 0 -6 -24 46.6961 6.54805 2 0 -6 -24 50.9037 9.06168 4 0 -6 -25 0.57053 5.17654 2 0 6 25 1.63958 3.54948 3 0 -6 -26 8.43823 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7 -13 31.6171 8.12194 5 0 -7 13 44.8382 5.92252 1 0 7 -12 68.2098 6.53269 1 0 7 -12 43.8283 8.42658 5 0 -7 12 68.3311 6.64013 1 0 7 -11 116.998 8.55487 1 0 7 -11 119.480 9.98045 5 0 -7 11 119.189 8.84109 1 0 7 -10 129.408 8.71125 1 0 7 -10 100.824 9.57395 5 0 -7 10 132.407 8.93820 1 0 7 -9 102.074 7.65143 1 0 -7 9 98.4796 7.73606 1 0 7 -8 21.6501 4.72986 1 0 -7 8 20.8626 4.64993 1 0 7 -7 19.8927 4.51019 1 0 -7 7 14.3028 4.34615 1 0 7 -7 21.8572 5.68546 5 0 -7 6 121.160 8.58239 1 0 7 -6 134.849 8.68423 1 0 7 -6 111.190 8.78242 5 0 -7 5-1.41574 3.87496 1 0 7 -5 0.44189 3.69518 1 0 7 -5 2.99817 5.10777 5 0 7 -4 3.78409 3.81067 1 0 -7 4 5.01558 3.96860 1 0 7 -4 8.47715 4.67692 5 0 7 -3 111.078 7.46907 1 0 -7 3 96.4793 7.46813 1 0 -7 3 88.9387 7.75544 5 0 7 -3 109.974 7.86825 5 0 7 -2 63.6048 6.24758 1 0 -7 2 76.3633 6.36418 1 0 7 -1 150.860 9.27890 1 0 -7 1 142.305 9.07513 1 0 7 -1 119.113 9.27461 5 0 7 -1 146.884 9.45886 2 0 -7 0 67.1715 6.03700 1 0 7 0 65.4405 6.08783 1 0 7 0 64.8320 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6.24922 4 0 -8 -13-4.77610 6.52170 5 0 -8 -13-2.23998 4.77911 2 0 8 14 38.4284 6.06637 2 0 8 14 26.4766 5.78328 1 0 -8 -14 20.3589 6.45392 5 0 -8 -14 19.8583 7.54171 4 0 8 14 27.1792 6.76019 4 0 -8 -14 31.4073 5.31987 2 0 8 15-3.68741 5.30862 2 0 8 15 3.51329 5.11235 1 0 -8 -15 0.13282 6.87235 4 0 8 15 4.41085 6.23134 4 0 -8 -15 0.69434 6.23990 5 0 -8 -15 0.72756 4.68955 2 0 8 16 85.0977 7.48883 2 0 8 16 78.1973 7.54272 1 0 -8 -16 51.7226 7.60879 5 0 8 16 77.1968 8.23408 4 0 -8 -16 78.7730 6.89240 2 0 -8 -17 31.8561 5.59453 2 0 8 17 32.2670 6.16526 2 0 8 17 37.1175 7.24415 4 0 8 17 38.4431 6.17774 1 0 -8 -18 4.53254 4.92085 2 0 8 18 3.58207 5.52775 2 0 8 18 9.62274 6.72903 4 0 8 18 8.40178 5.44693 1 0 8 19 18.4618 6.30605 2 0 -8 -19 11.9027 5.14396 2 0 8 19 6.00564 5.47883 1 0 8 20 22.5208 6.84064 2 0 -8 -20 10.2367 5.41522 2 0 -8 -20 14.9249 6.14311 5 0 8 20 15.0526 6.04052 1 0 8 21 20.0419 7.26400 2 0 -8 -21 36.5450 5.95116 2 0 8 21 19.8589 6.74052 1 0 8 22 19.9934 7.93560 2 0 -8 -22 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1 -7 1 18.5075 4.32363 1 -1 7 -2 12.5719 5.22923 2 1 -7 2 5.73082 4.15461 1 -1 7 -2 3.26931 4.11029 1 1 -7 3 239.167 14.0842 1 -1 7 -3 248.370 14.1514 1 -1 7 -3 219.460 14.2228 5 -1 7 -3 256.201 14.5522 2 -1 7 -4 8.84002 4.58101 1 1 -7 4 4.68287 4.16126 1 -1 7 -4 12.2105 5.80726 5 1 -7 4 16.2503 5.51265 5 -1 7 -4 20.5364 5.35455 2 -1 7 -5 21.4601 5.86688 5 -1 7 -5 11.1687 4.69383 1 1 -7 5 12.7715 4.36076 1 -1 7 -6 66.7865 7.25973 5 -1 7 -6 89.3933 6.88688 1 1 -7 6 87.9391 6.76294 1 -1 7 -7 84.9395 7.95614 5 1 -7 7 82.0186 7.00807 1 -1 7 -7 86.8272 7.28410 1 -1 7 -8 64.0209 7.25300 5 1 -7 8 76.6540 6.33897 1 -1 7 -8 74.4717 6.65586 1 1 -7 9 19.9205 4.99616 1 -1 7 -9 22.6217 5.23804 1 -1 7 -10 3.84438 6.43212 5 1 -7 10 6.28547 4.56069 1 -1 7 -10 5.93124 4.53838 1 -1 7 -11 131.498 9.10680 1 -1 7 -11 101.106 10.1358 5 1 -7 11 138.402 9.30520 1 -1 7 -12 80.7714 7.36577 1 -1 7 -12 85.0566 9.26816 5 1 -7 12 90.8493 7.67467 1 -1 7 -13 25.4959 7.55278 5 1 -7 13 26.7565 5.46109 1 -1 7 -13 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1 -6 -3 50.3337 5.35396 1 1 -6 -3 48.0666 6.37300 5 -1 6 3 34.2776 5.97946 4 -1 6 3 46.8840 5.50678 2 1 -6 -2 9.76612 3.97454 1 -1 6 2 23.8871 5.22711 2 1 -6 -1 152.001 9.43299 1 -1 6 1 134.917 10.0037 5 1 -6 -1 151.320 9.91908 5 -1 6 1 140.474 9.91963 2 1 -6 0 47.9308 5.49176 1 -1 6 0 56.0095 6.51444 5 -1 6 0 57.4498 6.40905 2 1 -6 1 39.0903 4.99404 1 1 -6 2 167.411 9.59557 1 -1 6 -2 130.726 9.98414 5 -1 6 -2 155.558 10.0976 2 1 -6 3 2.13074 3.85869 1 -1 6 -3 11.5320 5.54776 5 -1 6 -3 7.47563 4.87520 2 -1 6 -4 322.760 16.2604 5 1 -6 4 249.916 15.8852 1 -1 6 -6 26.0143 5.76355 5 -1 6 -6 45.3796 5.00739 1 -1 6 -7 21.0920 5.21673 5 1 -6 7 16.7443 5.47297 5 1 -6 7 21.4884 4.24259 1 -1 6 -7 23.1683 4.51374 1 -1 6 -8-2.63355 5.39686 5 1 -6 8-0.08301 3.71212 1 -1 6 -8 3.22934 4.01459 1 -1 6 -9 141.590 9.07331 1 1 -6 9 127.562 8.87785 1 -1 6 -10 26.2729 4.50257 1 1 -6 10 23.3476 4.65729 1 -1 6 -11 36.8326 4.92832 1 -1 6 -11 37.2477 6.40653 5 1 -6 11 32.5228 4.97121 1 -1 6 -12 5.47027 6.20016 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104.786 7.95520 1 -2 7 -13 0.97365 8.20970 5 -2 7 -13 11.6639 5.43366 1 2 -7 13 17.8118 5.51011 1 -2 7 -14 131.764 9.58432 1 -2 7 -14 97.0714 11.0550 5 2 -7 14 129.445 9.68661 1 -2 7 -15 7.77046 5.53072 1 2 -7 15 9.99489 5.59689 1 -2 7 -15 9.18185 8.37298 5 2 -7 16 52.5165 6.92184 1 -2 7 -16 52.8710 6.75389 4 2 -7 17 16.9544 5.86757 1 -2 7 -17 15.2922 5.91006 4 2 -7 18 11.7619 5.86989 1 -2 7 -18 21.1648 6.09288 4 -2 7 -19 12.9064 10.3983 5 -2 7 -19 22.2096 6.70803 4 -2 7 -20-7.27606 10.8971 5 -2 7 -20 2.75673 6.40803 4 -2 7 -21 33.6248 7.00060 4 -2 7 -22 26.2796 7.20821 4 -2 7 -23 30.0415 7.46628 4 -2 7 -24 6.31927 7.40334 4 -2 7 -25 5.30661 7.72566 4 -2 7 -25 7.02714 5.49883 3 -2 7 -26 31.2356 8.73980 4 -2 7 -26 35.0119 5.56547 3 -2 7 -27 9.67146 4.38198 3 2 -6 -26 4.19850 5.70005 5 -2 6 26 6.88316 3.32897 3 2 -6 -25 5.42193 5.91650 5 -2 6 25 4.21773 3.73594 3 2 -6 -24 2.75783 5.87958 5 -2 6 24 1.57178 4.13790 3 2 -6 -23 25.1464 6.32375 5 -2 6 23 20.5714 4.76070 3 -2 6 22 7.20991 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454.586 22.6201 4 2 -6 -11 426.503 23.0752 2 -2 6 10 83.5340 7.58698 2 -2 6 10 97.2098 7.23518 1 2 -6 -10 80.4378 8.46497 5 -2 6 10 101.040 7.43760 4 2 -6 -10 70.5222 7.87688 4 2 -6 -10 89.5570 7.52919 2 -2 6 9 108.617 7.54909 2 -2 6 9 80.4083 6.95232 1 2 -6 -9 81.9023 8.33053 5 -2 6 9 81.2634 6.90390 4 2 -6 -9 57.9216 7.55158 4 2 -6 -9 97.2988 7.50326 2 -2 6 8 62.8355 6.89108 2 -2 6 8 77.1923 6.29226 1 -2 6 8 79.6049 6.47453 4 2 -6 -8 60.7143 7.47412 5 2 -6 -8 79.6241 6.87288 2 2 -6 -7 0.54382 4.75905 2 -2 6 7-0.34610 4.68257 2 -2 6 7 3.37404 4.16416 1 2 -6 -7 3.46345 5.92347 5 -2 6 7 5.89874 4.52846 4 -2 6 6 295.044 17.2132 2 -2 6 6 301.957 16.9955 1 -2 6 6 319.792 16.9903 4 2 -6 -6 287.276 17.4771 5 2 -6 -6 314.024 17.2314 2 -2 6 5 263.064 15.6508 1 2 -6 -5 248.972 15.9495 5 2 -6 -5 272.096 15.6857 2 -2 6 4 385.051 21.7385 2 -2 6 4 434.348 21.7940 1 2 -6 -4 394.031 21.8832 5 2 -6 -4 380.266 21.4776 2 -2 6 3 145.957 9.81825 2 -2 6 3 155.048 9.82963 1 2 -6 -3 148.138 9.50140 1 2 -6 -3 166.653 10.4827 5 2 -6 -3 136.815 9.50905 2 -2 6 2 212.332 12.9792 2 2 -6 -2 205.806 13.0928 5 -2 6 2 234.441 12.9700 1 2 -6 -2 204.225 12.3991 1 -2 6 1 28.1866 5.54894 2 -2 6 1 31.1505 4.96124 1 2 -6 -1 28.5552 4.59130 1 -2 6 1 28.2781 5.84421 4 -2 6 0 293.447 17.2174 1 2 -6 0 294.280 17.0569 1 -2 6 0 334.397 17.5263 2 -2 6 -1 748.848 36.1260 1 2 -6 1 662.641 35.7473 1 -2 6 -1 655.740 35.9584 2 -2 6 -2 12.0681 4.27489 1 2 -6 2 15.7865 3.77010 1 -2 6 -2 20.1585 5.24893 2 2 -6 3 114.245 8.42732 1 -2 6 -3 120.621 8.45235 1 2 -6 3 133.329 9.06280 5 -2 6 -3 142.028 9.37581 2 -2 6 -4 149.561 9.57677 1 2 -6 4 136.212 9.36015 1 2 -6 4 155.568 10.1890 5 -2 6 -4 142.134 9.94912 2 2 -6 5 245.928 13.8146 1 -2 6 -5 228.083 13.7816 1 2 -6 5 224.534 14.0272 5 -2 6 -5 245.276 14.0830 2 -2 6 -6 421.118 21.1535 1 2 -6 6 417.507 21.0984 1 -2 6 -6 371.321 21.1849 5 -2 6 -6 385.742 21.1824 2 -2 6 -7 106.770 8.33532 1 2 -6 7 115.117 8.23921 1 -2 6 -7 127.700 9.19685 5 -2 6 -7 122.177 8.51253 2 2 -6 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38.3029 7.52400 4 2 -2 -24 8.43122 5.47868 2 2 -2 -24 1.70921 6.54636 4 2 -2 -23 55.5683 7.59626 4 -2 2 23 51.1144 6.78052 4 2 -2 -22 13.4040 6.24800 4 -2 2 22 12.8417 5.53904 4 2 -2 -21 29.8873 6.45993 4 -2 2 21 27.6336 5.94978 4 2 -2 -20 53.2578 6.39743 2 2 -2 -20 48.0762 6.90733 4 -2 2 20 46.9338 6.51007 4 2 -2 -19 116.262 7.91373 2 2 -2 -19 145.215 8.52434 4 -2 2 19 139.496 8.13146 4 2 -2 -18-4.26847 4.65803 2 2 -2 -18 0.07503 5.34449 4 -2 2 18-2.53668 4.94599 4 -2 2 18-0.54320 2.36077 3 2 -2 -17 5.37601 4.69400 2 2 -2 -17 19.9504 5.19591 4 -2 2 17 18.5827 4.98514 4 -2 2 17 12.7121 2.74886 3 2 -2 -16 141.190 9.01633 2 -2 2 16 134.721 8.71492 4 2 -2 -16 126.135 8.87817 4 -2 2 16 124.717 7.47513 3 2 -2 -15 36.7833 4.94187 2 2 -2 -15 44.7020 5.24484 4 -2 2 15 44.2715 5.14793 4 -2 2 15 33.7517 3.61231 3 2 -2 -14 8.97590 4.02941 2 -2 2 14 19.2711 4.55831 2 2 -2 -14 9.99423 4.18835 4 -2 2 14 9.55373 4.13834 4 2 -2 -13 30.8344 4.57416 4 -2 2 13 22.7141 4.45879 4 2 -2 -11 476.827 25.5906 2 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56.7440 6.16350 2 3 -5 0 172.409 10.6865 1 -3 5 0 175.504 10.9207 1 -3 5 0 193.329 11.4158 2 -3 5 -1 152.404 9.69596 1 3 -5 1 147.078 9.32941 1 -3 5 -1 150.275 9.98343 2 -3 5 -2 28.2059 4.77359 1 3 -5 2 31.1283 4.31868 1 -3 5 -2 39.2431 5.62091 2 3 -5 3 114.766 8.15967 1 -3 5 -3 107.865 8.28723 1 3 -5 3 150.248 9.53631 5 -3 5 -3 137.246 8.84508 2 3 -5 4 341.044 18.6489 1 -3 5 -4 326.293 18.6524 1 3 -5 4 351.169 19.0939 5 -3 5 -4 347.289 18.9788 2 -3 5 -5 23.5299 5.18609 2 3 -5 5 9.78674 4.07059 1 -3 5 -5 8.25051 4.20463 1 3 -5 5 19.5377 5.52831 5 -3 5 -6 52.0175 5.67453 1 3 -5 6 54.3717 5.67756 1 3 -5 6 75.8501 7.11059 5 -3 5 -6 78.0005 6.64124 2 -3 5 -7 42.5897 4.97687 1 3 -5 7 40.6331 4.94874 1 3 -5 7 28.6930 6.15239 5 -3 5 -7 35.2827 5.25402 2 -3 5 -8 30.7577 4.97442 2 -3 5 -8 37.2982 4.86319 1 3 -5 8 37.8208 4.77903 1 3 -5 8 28.8167 6.08215 5 -3 5 -9 287.107 16.4675 1 3 -5 9 314.435 16.7696 1 3 -5 9 289.443 16.8802 5 -3 5 -9 290.588 16.7655 2 3 -5 10 133.980 8.75485 1 -3 5 -10 129.129 8.59852 1 -3 5 -10 120.001 8.94565 2 -3 5 -11 71.0599 6.43142 1 3 -5 11 81.8377 6.72161 1 3 -5 11 77.0915 8.02698 5 -3 5 -11 75.4185 6.71943 2 -3 5 -12 9.78394 4.26602 1 3 -5 12 7.09686 4.31891 1 3 -5 12 5.30758 6.39268 5 -3 5 -12 5.16999 4.56486 4 3 -5 13 134.998 9.62181 1 -3 5 -13 138.431 9.70891 1 -3 5 -13 150.184 9.32656 4 3 -5 15 108.079 8.66667 1 -3 5 -15 110.150 8.64075 4 3 -5 16 40.2685 6.59258 1 -3 5 -16 64.1095 7.09264 4 3 -5 16 63.5518 8.04163 5 3 -5 17-1.55290 5.32849 1 -3 5 -17 11.4109 5.97317 4 3 -5 18 8.63344 5.40248 1 -3 5 -18 11.6955 6.14796 4 3 -5 19 14.8432 5.57503 1 -3 5 -19 21.5016 6.45904 4 -3 5 -19 18.2647 6.05826 3 3 -5 20 15.2274 5.74555 1 -3 5 -20 24.7548 6.12984 3 -3 5 -20 16.9044 6.69011 4 3 -5 21 37.0168 6.79858 1 -3 5 -21 53.2777 6.61196 3 -3 5 -21 52.2548 8.01743 4 -3 5 -22 56.5325 6.35391 3 -3 5 -22 50.5290 8.46424 4 -3 5 -23 12.6533 7.44652 4 -3 5 -23 14.4267 4.91585 3 -3 5 -24 2.62122 7.62390 4 -3 5 -24 7.53382 4.47260 3 -3 5 -25 29.1439 8.53441 4 -3 5 -25 35.2578 4.84761 3 -3 5 -26 10.6009 3.65352 3 -3 5 -26 10.4959 8.25226 4 -3 5 -27 6.17600 8.29919 4 -3 5 -27 1.49603 2.98641 3 -3 5 -28 0.16038 2.31897 3 3 -4 -28-6.15747 8.23745 4 3 -4 -27-4.86555 7.97899 4 3 -4 -27 0.40694 6.86153 5 3 -4 -26 8.56628 8.06438 4 3 -4 -26 20.3129 7.20137 5 3 -4 -25 17.0700 7.87411 4 -3 4 24 30.1058 3.40684 3 -3 4 23-0.30911 3.41662 3 3 -4 -22-3.02488 5.99922 2 -3 4 22 0.71505 3.69630 3 -3 4 21 72.6495 6.13494 3 -3 4 20 3.42916 4.13911 3 -3 4 19 8.00552 6.33814 2 3 -4 -19 15.0725 6.01185 2 -3 4 19 5.84887 4.40617 3 3 -4 -18 76.8760 7.86471 2 -3 4 18 55.5127 7.69873 2 -3 4 18 73.4302 6.31520 3 -3 4 17-10.5721 6.08771 2 3 -4 -17 7.23721 5.68004 2 -3 4 17-0.32952 4.68962 3 -3 4 16 7.02135 6.18034 2 3 -4 -16 10.6785 5.62103 2 -3 4 16 7.21807 5.44218 4 -3 4 16 5.75119 5.06587 3 3 -4 -15 113.023 8.58605 2 -3 4 15 100.073 7.87892 4 3 -4 -14 52.2239 6.84054 4 -3 4 14 59.0364 6.30118 4 3 -4 -13 61.2808 6.91011 2 -3 4 13 56.5829 6.59764 2 -3 4 13 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351.201 18.0463 1 -3 4 0 297.716 18.0524 2 -3 4 -1 185.509 11.3801 2 3 -4 2 13.9197 3.93064 1 -3 4 -2 15.2041 4.41298 1 -3 4 -2 27.2694 5.01872 2 -3 4 -3 649.886 31.7554 1 3 -4 3 588.663 31.7625 1 -3 4 -3 594.290 31.9685 2 3 -4 4 276.284 15.1217 1 -3 4 -4 275.259 15.1185 1 3 -4 4 270.225 15.9148 5 -3 4 -4 269.079 15.4743 2 -3 4 -5 135.354 9.29244 1 3 -4 5 130.680 9.25861 1 3 -4 5 179.231 10.5217 5 -3 4 -5 169.666 9.95860 2 -3 4 -6 28.6493 5.01663 2 3 -4 6 35.0723 5.99606 5 3 -4 6 18.4574 4.12358 1 -3 4 -6 17.3790 4.04223 1 -3 4 -7 23.6132 4.26270 1 3 -4 7 19.9742 4.17488 1 -3 4 -8 21.7875 3.80373 1 3 -4 8 19.7488 3.82173 1 3 -4 8 26.5548 5.70522 5 -3 4 -8 21.8344 4.55743 2 -3 4 -9 126.932 8.20663 1 3 -4 9 134.410 8.52409 1 3 -4 9 128.861 9.05005 5 -3 4 -9 135.451 8.67113 2 -3 4 -10 233.267 14.4601 1 3 -4 10 230.087 14.5279 1 3 -4 10 305.227 15.1638 5 -3 4 -10 249.269 14.1200 4 -3 4 -10 300.177 14.8617 2 -3 4 -11 41.6877 5.07236 1 3 -4 11 47.9377 4.89626 1 3 -4 11 42.0428 5.91749 5 -3 4 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2.56339 3 -3 4 -27 42.8122 9.12941 4 -3 4 -28 22.7275 8.82395 4 -3 4 -29 3.72547 8.51293 4 3 -3 -29 0.32618 7.72901 4 3 -3 -28 3.67542 7.31736 4 3 -3 -23 13.3063 6.08445 2 -3 3 22 24.9329 3.23691 3 -3 3 21 4.35541 3.18671 3 3 -3 -20 60.7047 7.27502 2 -3 3 20 57.7640 4.93827 3 3 -3 -19 16.8000 5.81749 2 3 -3 -19 1.31593 5.62043 4 -3 3 19 4.10297 3.91643 3 -3 3 19 5.52456 5.50061 4 3 -3 -18 11.0985 5.62417 2 -3 3 18 6.31260 6.18774 2 3 -3 -18 7.41141 5.63607 4 -3 3 18 13.0645 4.29866 3 -3 3 18 12.2627 5.42352 4 3 -3 -17 114.841 9.22262 2 -3 3 17 109.524 9.42296 2 -3 3 17 129.923 8.75732 4 3 -3 -17 127.899 9.19180 4 -3 3 17 121.525 7.93954 3 3 -3 -16 69.5782 7.29379 2 -3 3 16 74.8163 7.60433 2 3 -3 -16 77.0786 7.20493 4 -3 3 16 67.8849 6.50242 4 -3 3 16 63.8713 5.98210 3 3 -3 -15 422.786 24.0641 2 -3 3 15 417.968 24.0288 2 3 -3 -15 475.456 23.7141 4 -3 3 15 443.566 23.3286 4 -3 3 15 432.613 23.1453 3 -3 3 14 49.6433 6.37422 2 3 -3 -14 49.5804 6.11800 2 3 -3 -14 47.4755 5.83586 4 -3 3 14 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2 120.517 8.51507 1 -3 3 1 41.9069 5.54288 2 -3 3 1 39.4735 4.81344 1 3 -3 -1 35.7455 4.30979 1 -3 3 0 30.1596 5.32439 2 -3 3 0 25.5761 3.73959 4 -3 3 0 30.3435 4.14651 1 3 -3 0 25.4132 3.89033 1 3 -3 1 22.6047 3.80017 1 -3 3 -1 20.9627 4.49829 1 3 -3 1 23.2425 5.02369 2 -3 3 -1 20.1387 5.34688 2 3 -3 2 39.0904 4.49943 1 -3 3 -2 39.6841 4.70840 1 -3 3 -2 44.6852 5.46023 2 3 -3 2 44.9775 5.16642 2 3 -3 3 169.806 9.79083 1 -3 3 -3 148.463 9.62274 1 -3 3 -3 175.543 10.1762 2 3 -3 3 170.374 10.1439 2 3 -3 4 204.018 12.7722 1 -3 3 -4 200.027 12.6598 1 3 -3 4 277.631 14.2542 5 -3 3 -4 274.150 13.2758 2 -3 3 -6 215.694 12.2945 1 3 -3 6 216.410 12.2747 1 3 -3 6 215.131 13.2831 5 -3 3 -6 228.999 12.8156 2 3 -3 7 26.3602 4.00903 1 -3 3 -8 164.719 10.1643 1 3 -3 8 158.992 10.2329 1 3 -3 8 217.680 11.3555 5 -3 3 -8 170.245 10.1016 4 -3 3 -8 200.678 10.7242 2 -3 3 -9 140.453 8.79447 1 3 -3 9 156.839 9.02011 1 3 -3 9 142.224 9.42990 5 -3 3 -9 133.878 9.11480 2 -3 3 -9 151.908 8.79857 4 3 -3 11 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26.0389 6.78049 1 -5 8 4 2.09646 6.82542 2 -5 8 4 3.49990 6.15489 1 5 -8 -4 5.28187 8.21255 5 -5 8 4 3.01959 4.51887 4 -5 8 3 34.2899 7.35338 2 -5 8 3 29.3784 6.64291 1 -5 8 3 20.3973 5.28036 4 5 -8 -3 21.6688 8.58802 5 5 -8 -3 28.4542 6.66995 2 -5 8 2 63.3488 8.25949 2 -5 8 2 38.9177 6.13469 4 5 -8 -2 58.1122 9.42448 5 -5 8 2 36.2855 6.94203 1 -5 8 1 117.359 10.7505 2 5 -8 -1 96.7933 11.4055 5 -5 8 0 14.8102 7.32579 2 5 -8 0 14.5103 8.04752 5 -5 8 0 21.8331 6.12085 1 -5 8 -1 7.76105 6.92672 2 5 -8 1 15.6400 8.26386 5 -5 8 -1 17.2262 5.71980 1 -5 8 -2 27.0685 7.42771 2 5 -8 2 20.9672 8.30625 5 -5 8 -2 14.3491 5.67725 1 -5 8 -3 90.1596 9.32099 2 5 -8 3 73.8762 9.74021 5 -5 8 -3 65.6929 7.70853 1 -5 8 -4 48.5923 7.77585 2 5 -8 4 45.5241 9.02920 5 -5 8 -4 63.4180 7.05786 1 -5 8 -5 28.1448 7.51430 2 5 -8 5 36.1610 8.74286 5 -5 8 -5 35.1775 6.40512 1 -5 8 -6 4.33879 6.85360 2 5 -8 6 11.3452 8.32957 5 -5 8 -6 4.47784 5.42694 1 -5 8 -7 26.2219 7.32982 2 5 -8 7 24.3212 8.71545 5 -5 8 -7 33.5518 6.40005 1 -5 8 -8-0.44413 6.60850 2 5 -8 8 9.44375 8.37457 5 -5 8 -8 9.46219 5.70962 1 5 -8 8 6.55316 5.41019 1 -5 8 -9 13.6429 5.91087 1 5 -8 9 10.5940 5.84007 1 -5 8 -9 7.88086 6.66341 2 5 -8 10 21.5917 6.21564 1 -5 8 -10 17.5695 5.81559 1 -5 8 -10 22.4501 6.84003 2 5 -8 11 11.9298 6.00813 1 -5 8 -11 15.2166 6.64632 2 5 -8 12 4.72281 6.07097 1 -5 8 -12 2.44719 6.10648 2 5 -8 13 88.1077 8.86997 1 -5 8 -13 73.8162 8.73545 2 -5 8 -13 66.7224 7.12197 4 -5 8 -14 3.32988 6.19168 2 -5 8 -14 0.32823 5.72898 4 -5 8 -15 28.7400 6.99764 2 -5 8 -15 39.0180 6.46348 4 -5 8 -16 45.0465 6.89157 4 -5 8 -16 55.5583 7.68738 2 -5 8 -17 0.37582 6.17773 4 -5 8 -18 16.6820 6.71595 4 -5 8 -19-0.52991 6.57240 4 -5 8 -19 6.97657 8.30453 3 -5 8 -20 10.7416 6.58248 2 -5 8 -20 6.97104 7.07907 4 -5 8 -20 13.8440 8.28132 3 -5 8 -21 0.33262 6.36798 2 -5 8 -21 5.04374 7.37696 4 -5 8 -21 13.4315 8.13005 3 -5 8 -22-4.94981 6.68192 2 -5 8 -22 0.78162 7.60312 4 -5 8 -22 5.64790 7.69910 3 -5 8 -23 11.5842 7.04507 2 -5 8 -23 26.3864 8.06380 3 -5 8 -24-3.78605 7.03187 2 -5 8 -24 0.94329 7.51034 3 -5 8 -24 6.82171 8.24571 4 -5 8 -25 11.6590 7.22416 3 -5 8 -26 1.01976 6.90358 3 -5 7 24 20.3206 6.40455 3 -5 7 23 5.14761 6.06469 3 -5 7 22 3.08057 8.11038 2 -5 7 22 7.37849 6.07314 3 -5 7 21 18.5263 8.49410 1 5 -7 -21 15.1029 7.24624 4 -5 7 21 16.6336 6.18159 3 -5 7 20 5.79145 7.94387 1 5 -7 -20 9.33854 6.84648 4 -5 7 20 12.1828 6.24930 3 -5 7 19 27.2840 7.97971 1 5 -7 -19 22.1044 6.81332 4 -5 7 19 8.62474 5.53089 4 -5 7 19 30.3426 6.78455 3 -5 7 18-0.62934 7.28425 1 -5 7 18 10.8194 7.33745 2 -5 7 18 1.65102 5.24228 4 -5 7 18 9.71665 6.35918 3 -5 7 17 9.61088 7.13935 1 -5 7 17 15.3039 7.32664 2 -5 7 17 5.96332 5.37439 4 -5 7 17 9.98632 6.46322 3 -5 7 16 3.23626 6.75507 1 -5 7 16 6.45154 6.98451 2 -5 7 16-0.31092 5.18991 4 -5 7 16 1.72894 6.40931 3 -5 7 15 11.6552 6.77988 1 -5 7 15 26.3613 7.58805 2 -5 7 15 6.91163 5.34874 4 -5 7 15 17.0838 6.95933 3 -5 7 14 35.0467 7.46725 2 -5 7 14 33.8447 7.38536 1 5 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6.53525 4 -5 6 18 16.7499 6.11031 3 -5 6 18 9.16297 5.08458 4 -5 6 17 7.54472 6.55751 1 -5 6 17 6.37442 7.04163 2 -5 6 17-1.22552 4.92081 4 -5 6 17 0.19250 5.96203 3 -5 6 16 17.5943 6.66366 1 -5 6 16 12.5885 6.77270 2 -5 6 16 0.62629 5.01775 4 -5 6 16 11.6220 6.48231 3 -5 6 15 9.19474 6.34669 1 -5 6 15 15.8700 6.95762 2 -5 6 15 2.82129 5.00021 4 -5 6 15 10.9290 6.39305 3 -5 6 14 33.2309 7.19041 1 5 -6 -14 25.5499 6.44779 4 -5 6 14 26.1147 5.44018 4 -5 6 14 40.0119 7.26549 3 -5 6 13 55.6507 7.79636 2 -5 6 13 60.9146 7.78112 1 -5 6 13 42.4336 5.69525 4 5 -6 -13 29.2387 6.51104 4 -5 6 13 41.7271 7.51395 3 -5 6 12 16.3235 6.15155 1 5 -6 -12 12.5175 6.50471 2 -5 6 12 8.42637 6.57505 2 -5 6 12 8.58484 4.79172 4 -5 6 11 64.2060 7.73713 1 -5 6 11 48.2960 5.79288 4 5 -6 -11 59.9652 7.73215 2 -5 6 10 7.85044 6.02610 1 5 -6 -10 6.82499 6.01174 2 -5 6 10 11.6903 6.44897 2 -5 6 10 11.6687 4.41738 4 -5 6 9 61.6121 7.54195 1 -5 6 9 51.7407 5.73491 4 5 -6 -9 75.5746 7.98230 2 5 -6 -8 29.8946 6.57414 2 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17.1792 6.39510 2 -5 6 -1 17.9292 5.34900 1 5 -6 1 27.6711 8.00962 5 5 -6 1 20.7836 6.20250 2 -5 6 -2 37.1089 6.77585 2 5 -6 2 37.8801 8.70011 5 -5 6 -2 32.7906 5.59191 1 5 -6 3 49.7936 8.87111 5 -5 6 -3 38.0333 5.78388 1 -5 6 -4 25.3829 6.44756 2 5 -6 4 24.8250 8.26579 5 -5 6 -4 22.2372 5.31744 1 -5 6 -5-0.93307 5.95094 2 5 -6 5 14.6530 8.28652 5 -5 6 -5 3.01155 5.02797 1 -5 6 -6 86.2253 8.49498 2 5 -6 6 74.9774 10.0405 5 -5 6 -6 105.323 7.94187 1 -5 6 -7 2.30920 5.67593 2 5 -6 7-2.10410 7.72084 5 -5 6 -7 3.36449 5.02256 1 -5 6 -8 33.9344 6.39311 2 -5 6 -8 25.8958 5.55090 1 5 -6 8 29.7800 8.41132 5 -5 6 -9 27.8613 6.08394 2 -5 6 -9 8.74351 4.93050 1 5 -6 9 16.6474 7.85270 5 -5 6 -9 8.25344 4.33096 4 -5 6 -10 10.1647 5.18350 1 -5 6 -10 18.2329 6.00169 2 -5 6 -10 12.4071 4.77555 4 -5 6 -11 98.9427 8.03356 1 -5 6 -11 101.938 8.81310 2 -5 6 -11 92.4620 7.40231 4 -5 6 -12 1.65046 5.14508 1 5 -6 12 6.53785 5.76078 1 -5 6 -12 3.99019 5.49121 2 -5 6 -12 1.45336 4.78585 4 -5 6 -13 65.3703 7.29180 1 5 -6 13 65.4997 7.44017 1 -5 6 -13 59.1844 6.45680 4 5 -6 13 52.0767 8.78730 5 -5 6 -13 69.5434 7.55984 2 -5 6 -14 10.8850 5.78394 2 5 -6 14 13.3193 5.76921 1 5 -6 14 8.18603 7.63053 5 -5 6 -14 12.7496 5.14940 4 5 -6 15 30.1679 6.47022 1 -5 6 -15 35.1638 6.44614 2 -5 6 -15 33.1142 6.04941 4 5 -6 16 38.2984 6.63685 1 5 -6 16 30.2777 8.07656 5 -5 6 -16 39.8641 6.37200 4 5 -6 17 11.3885 5.79718 1 -5 6 -17 20.9325 6.19133 4 -5 6 -17 28.0271 7.44690 3 5 -6 18 0.60716 5.62769 1 5 -6 18-5.54770 7.46531 5 -5 6 -18 5.66990 6.18157 4 -5 6 -18-3.82520 7.03269 3 -5 6 -19-2.32445 5.41722 2 -5 6 -19-3.46413 6.39089 4 -5 6 -19 6.66483 7.02947 3 -5 6 -20 19.6843 5.95090 2 5 -6 20 14.4693 7.83903 5 -5 6 -20 15.5877 7.21861 3 -5 6 -20 20.6437 6.88395 4 -5 6 -21 3.71290 5.63931 2 -5 6 -21 11.0904 6.71635 3 -5 6 -21 2.60820 6.98633 4 -5 6 -22 18.4822 6.12741 2 -5 6 -22 21.7356 6.93635 3 -5 6 -22 16.8440 7.42765 4 -5 6 -23 13.2506 5.99108 2 -5 6 -23 19.1642 6.64932 3 -5 6 -23 15.4262 7.73178 4 -5 6 -24 5.66481 5.92821 2 -5 6 -24-3.17620 7.81944 4 -5 6 -24 2.18759 6.33439 3 -5 6 -25 33.8308 8.46906 4 -5 6 -25 21.4232 6.81652 2 -5 6 -25 28.7288 6.78272 3 -5 6 -26 4.15264 8.07878 4 -5 6 -26 1.49250 5.72544 3 -5 6 -26 10.8075 6.36433 2 -5 6 -27 13.5998 6.84879 2 -5 6 -27 16.7413 5.65191 3 -5 6 -28 14.4786 7.04775 2 -5 6 -29 6.47086 7.27805 2 -5 5 25 17.3062 4.86982 3 -5 5 24 21.1491 5.34606 3 -5 5 23 6.49568 5.17713 3 -5 5 22 22.9981 5.68752 3 -5 5 21 6.37392 7.88077 1 -5 5 21 9.23238 7.78750 2 -5 5 21 6.05536 5.56061 3 -5 5 21 3.84561 5.21432 4 -5 5 20 9.03919 7.70609 1 -5 5 20 11.4268 7.69345 2 -5 5 20 15.0515 6.05600 3 -5 5 20 4.99584 5.37762 4 -5 5 19 19.4861 7.88195 1 -5 5 19 35.8563 7.89107 2 -5 5 19 34.3181 6.19528 3 -5 5 19 16.2457 5.50668 4 -5 5 18 17.3242 7.14815 1 -5 5 18 20.9151 7.68036 2 -5 5 18 17.2354 5.74732 3 -5 5 18 8.83181 5.12518 4 -5 5 17 13.1450 6.72515 1 -5 5 17 29.0908 7.61588 2 -5 5 17 21.6097 5.80505 3 -5 5 17 8.41904 5.06914 4 -5 5 16 5.01808 5.98062 1 -5 5 16 2.78316 6.75049 2 -5 5 16-1.04211 5.81521 3 -5 5 16 1.03203 4.76667 4 5 -5 -15 69.7394 7.66621 2 -5 5 15 60.3209 7.72909 2 -5 5 15 32.7243 6.98913 1 -5 5 15 16.0089 5.25963 4 -5 5 15 38.8064 6.74655 3 -5 5 14 16.8830 6.35530 1 -5 5 14 27.4738 6.77066 2 5 -5 -14 18.2325 6.42037 2 -5 5 14 18.5329 4.69061 4 -5 5 13 25.4779 6.28916 1 -5 5 13 25.9312 6.73412 2 5 -5 -13 27.1403 6.54938 2 -5 5 13 23.2982 4.87568 4 -5 5 12 52.1605 7.48863 2 5 -5 -12 53.4908 7.34366 2 -5 5 12 49.1690 5.52916 4 -5 5 12 62.5307 7.08938 1 5 -5 -11 33.9965 6.63190 2 -5 5 11 28.7662 7.05557 2 -5 5 11 41.1274 6.57102 1 -5 5 11 38.2232 4.86896 4 -5 5 10 60.6683 7.60208 2 5 -5 -10 55.6554 7.11684 2 -5 5 10 55.9776 7.03825 1 -5 5 10 49.1845 5.40605 4 -5 5 10 50.4335 7.86687 3 -5 5 9 29.6328 5.93393 1 5 -5 -9 25.9951 6.33727 2 -5 5 9 25.3423 6.78775 2 -5 5 9 21.4224 4.22163 4 5 -5 -8 32.2719 6.54584 2 -5 5 8 36.3988 6.49753 2 -5 5 8 30.3539 4.56592 4 -5 5 8 33.5713 6.15568 1 5 -5 -7 45.7297 6.65116 2 -5 5 7 43.0021 6.66079 2 -5 5 7 35.2753 5.94726 1 -5 5 7 30.0135 4.41251 4 -5 5 6 88.5380 8.37523 2 -5 5 6 117.587 8.08682 1 -5 5 6 93.1810 6.34169 4 5 -5 -6 82.6739 8.42878 2 -5 5 5 119.278 10.0534 2 -5 5 5 161.739 9.98053 1 -5 5 5 135.560 8.00574 4 5 -5 -5 135.021 10.1847 2 -5 5 4 46.1378 6.73349 2 5 -5 -4 47.6234 6.47938 2 -5 5 4 45.0780 5.96920 1 -5 5 4 45.2094 4.10846 4 -5 5 3 75.9862 7.27596 2 -5 5 3 56.6686 4.43528 4 5 -5 -3 70.1406 7.07952 2 -5 5 2 100.961 8.72059 2 -5 5 2 114.257 8.33398 1 -5 5 2 102.981 6.42325 4 5 -5 -2 116.612 9.06332 2 5 -5 -1 41.9336 6.39391 2 -5 5 1 52.1012 6.50898 2 -5 5 1 39.3000 5.65878 1 -5 5 1 44.1494 4.13113 4 -5 5 0 156.046 9.68299 1 -5 5 0 133.403 10.0561 2 5 -5 0 129.501 9.95621 2 -5 5 -1 2.46712 5.35082 2 -5 5 -1 4.47286 4.33738 1 5 -5 1 10.7980 7.35078 5 5 -5 1 1.95045 5.19779 2 -5 5 -2 107.849 8.14749 2 -5 5 -2 68.5939 6.87238 1 5 -5 2 95.9878 9.52768 5 5 -5 2 86.6470 7.74589 2 -5 5 -3 63.2762 7.18757 2 5 -5 3 64.3082 8.97367 5 -5 5 -3 78.6399 6.35519 1 -5 5 -4 97.3073 8.24236 2 5 -5 4 98.7048 9.86530 5 -5 5 -4 91.7898 7.37024 1 -5 5 -5 93.2065 8.40184 2 5 -5 5 105.535 10.3920 5 -5 5 -5 109.839 7.76321 1 -5 5 -6 45.9766 6.63779 2 -5 5 -6 45.7543 5.52908 1 5 -5 6 36.0605 8.64460 5 -5 5 -7 60.5220 6.33267 1 5 -5 7 87.3837 9.42931 5 -5 5 -7 78.2799 7.34599 2 -5 5 -7 55.6996 5.05642 4 -5 5 -8 43.2266 5.76422 1 5 -5 8 66.0176 8.74827 5 -5 5 -8 53.9021 5.09058 4 -5 5 -8 62.5429 6.86896 2 -5 5 -9 51.3436 5.66675 1 -5 5 -9 49.5461 5.17934 4 5 -5 9 45.2216 8.37430 5 -5 5 -9 47.6427 6.54155 2 -5 5 -10 50.5112 5.74735 1 -5 5 -10 44.3902 5.16543 4 5 -5 10 39.1218 8.10474 5 -5 5 -10 41.5629 6.51010 2 -5 5 -11 16.2998 4.87334 1 -5 5 -11 16.4481 5.77411 2 -5 5 -11 13.7284 4.52252 4 -5 5 -12 53.0407 6.42855 1 -5 5 -12 44.5795 5.67793 4 -5 5 -12 61.6456 6.75993 2 -5 5 -12 46.3040 7.94247 3 -5 5 -13 15.6171 5.60217 2 5 -5 13 11.4327 5.55944 1 5 -5 13 20.8327 7.34591 5 -5 5 -13 13.5831 7.27172 3 -5 5 -13 10.9864 5.10896 4 -5 5 -14 25.5320 5.93431 2 5 -5 14 24.2941 6.02821 1 5 -5 14 29.1373 7.68140 5 -5 5 -14 26.0256 5.70912 4 -5 5 -14 39.5210 7.79197 3 5 -5 15 15.0941 5.60738 1 -5 5 -15 17.0805 5.81987 2 -5 5 -15 27.6733 5.91206 4 5 -5 16 14.1637 5.65098 1 -5 5 -16 9.49959 5.88749 4 5 -5 17 67.2284 7.47845 1 -5 5 -17 76.7547 7.82819 4 -5 5 -17 92.0629 8.71410 3 5 -5 18-1.46054 5.15582 1 5 -5 18-0.70440 7.05513 5 -5 5 -18-4.63085 6.58179 3 -5 5 -18 5.38899 6.24415 4 5 -5 19 17.1314 5.58801 1 -5 5 -19 24.6369 5.49367 2 -5 5 -19 22.8105 6.82905 3 -5 5 -19 19.5896 6.71463 4 -5 5 -20 11.6835 5.31420 2 5 -5 20 8.12276 5.36297 1 5 -5 20 9.15648 7.33670 5 -5 5 -20 11.9517 6.60362 4 -5 5 -20 7.78376 6.35432 3 -5 5 -21 38.0655 6.25239 2 -5 5 -21 33.9021 6.93342 3 -5 5 -21 36.2262 7.42446 4 -5 5 -22 16.8313 7.44238 4 -5 5 -22 24.7484 6.72443 3 -5 5 -22 29.2723 5.99189 2 -5 5 -23 5.97871 7.14972 4 -5 5 -23 8.95119 6.31660 3 -5 5 -23 2.69050 5.44822 2 -5 5 -24 19.2288 6.02408 3 -5 5 -24 20.3129 8.03298 4 -5 5 -24 25.0739 6.09747 2 -5 5 -25 11.8852 8.03813 4 -5 5 -25 4.61259 5.38996 3 -5 5 -25 3.42967 5.74951 2 -5 5 -26 52.2815 8.94494 4 -5 5 -26 54.7860 6.16127 3 -5 5 -26 32.7562 7.02826 2 -5 5 -27-2.36875 8.16050 4 -5 5 -27 1.29909 6.03787 2 -5 5 -27 2.58285 4.64736 3 -5 5 -28 13.3890 4.34079 3 -5 5 -28 4.40286 6.39601 2 -5 5 -29 8.00490 6.70598 2 -5 5 -30-0.16949 6.95952 2 -5 5 -31 15.9586 7.76677 2 -5 5 -32 1.90215 7.44115 2 5 -4 -27 10.5323 7.87015 4 5 -4 -26 2.69944 7.52395 4 5 -4 -25 12.4685 7.50994 4 -5 4 25 17.1220 4.26399 3 5 -4 -24 3.55183 7.19260 4 -5 4 24-1.43026 4.24406 3 5 -4 -23 22.0323 7.23140 4 -5 4 23 17.4858 4.84464 3 5 -4 -22 20.0692 7.12378 4 -5 4 22 18.2509 5.07816 3 5 -4 -21 12.8526 6.73463 4 -5 4 21 4.74293 5.11777 4 -5 4 21 9.93556 5.13861 3 -5 4 20 56.6585 8.64066 2 5 -4 -20 60.7028 7.70525 4 -5 4 20 57.3919 6.27137 3 -5 4 19 6.56665 7.22990 2 -5 4 19 0.74560 4.88576 4 -5 4 19 4.34520 5.44109 3 -5 4 18 54.4713 8.22977 2 5 -4 -18 47.3254 6.93404 4 -5 4 18 55.1989 6.51165 3 -5 4 17 0.73815 6.83283 2 -5 4 17 12.7794 5.50368 3 -5 4 17 2.88004 4.85503 4 -5 4 16 24.2067 7.23999 2 5 -4 -16 26.1850 6.73312 2 5 -4 -16 19.1890 5.83980 4 -5 4 16 13.4378 5.67034 3 -5 4 16 3.54956 4.85549 4 -5 4 15 20.9540 6.92599 2 5 -4 -15 14.2967 6.34196 2 5 -4 -15 17.6084 5.81409 4 -5 4 15 16.1550 5.57171 3 -5 4 15 14.0584 4.76494 4 -5 4 14 25.6729 6.40963 1 -5 4 14 24.6741 6.82427 2 5 -4 -14 19.9659 6.27956 2 -5 4 14 20.5794 5.88829 3 -5 4 14 12.6077 4.64618 4 -5 4 13 31.1771 6.25410 1 -5 4 13 32.6086 6.70890 2 5 -4 -13 31.8264 6.42701 2 -5 4 13 31.5583 4.80011 4 -5 4 12-1.72863 5.50934 1 -5 4 12 4.11687 5.82349 2 5 -4 -12 2.21224 5.65682 2 -5 4 12 2.06578 4.04337 4 -5 4 11 97.2381 8.50982 2 5 -4 -11 100.716 8.49870 2 -5 4 11 85.0014 7.81482 1 -5 4 11 73.9860 6.13978 4 -5 4 10 34.4221 5.79390 1 -5 4 10 51.2014 6.84833 2 5 -4 -10 45.7913 6.46903 2 -5 4 10 19.2549 4.31187 4 -5 4 10 25.8132 6.68551 3 -5 4 9 2.84020 4.74024 1 5 -4 -9 7.01922 5.55268 2 -5 4 9 11.6016 5.79332 2 -5 4 9 4.28228 3.72470 4 -5 4 9 8.79945 6.44298 3 5 -4 -8 102.599 8.10251 2 -5 4 8 114.773 8.59130 2 -5 4 8 98.3820 7.69737 1 -5 4 8 80.6290 6.10501 4 5 -4 -8 73.7011 6.78011 4 5 -4 -7 79.9135 7.53643 2 -5 4 7 84.7764 7.61472 2 -5 4 7 80.2751 7.06665 1 -5 4 7 62.3051 5.26982 4 -5 4 7 75.1913 7.88052 3 5 -4 -6 96.8780 8.31285 2 -5 4 6 102.586 8.48202 2 -5 4 6 120.869 8.27323 1 -5 4 6 99.1169 6.42506 4 -5 4 6 110.764 9.07714 3 5 -4 -5 35.9489 6.00737 2 -5 4 5 55.6441 6.34302 2 -5 4 5 45.9188 5.43913 1 -5 4 5 36.5967 3.77456 4 -5 4 5 43.0318 6.92521 3 -5 4 4 51.8821 6.46669 2 -5 4 4 53.2595 5.65799 1 -5 4 4 46.8882 3.81409 4 5 -4 -4 47.8843 6.07525 2 -5 4 3 23.0347 4.84677 1 -5 4 3 20.8209 5.33528 2 5 -4 -3 19.5236 5.47536 2 -5 4 2 78.7783 6.52075 1 -5 4 2 75.1814 7.03468 2 5 -4 -2 79.2482 7.20216 2 -5 4 1 69.7100 5.89439 1 -5 4 1 58.3616 6.49204 2 5 -4 -1 58.0880 6.58065 2 -5 4 0 46.5253 4.91421 1 5 -4 0 37.7706 5.86209 2 -5 4 0 36.4893 5.76315 2 -5 4 -1 44.6449 4.92601 1 5 -4 1 35.5204 5.69847 2 -5 4 -1 49.6849 5.92281 2 -5 4 -2 22.1892 4.20067 1 5 -4 2 25.7071 5.17405 2 -5 4 -2 30.6925 5.43044 2 -5 4 -3 29.9946 4.31456 1 -5 4 -3 40.2026 5.77063 2 5 -4 3 36.0501 5.52931 2 -5 4 -4 72.9100 6.70151 2 -5 4 -4 63.9689 5.69910 1 -5 4 -5 21.3539 5.27133 2 5 -4 5 27.3148 7.45539 5 -5 4 -5 21.1262 4.18198 1 -5 4 -6 43.0391 5.69036 2 -5 4 -6 44.6263 5.03685 1 5 -4 6 49.3449 7.92554 5 -5 4 -7 52.1226 5.15970 1 -5 4 -7 41.9905 6.01853 2 5 -4 7 45.4408 8.07568 5 -5 4 -7 58.8803 7.37036 3 -5 4 -8 48.7752 5.54560 1 5 -4 8 72.0473 8.79650 5 -5 4 -8 68.1285 6.70079 2 -5 4 -8 73.7654 7.84391 3 -5 4 -9 68.3577 5.94543 1 5 -4 9 55.8154 8.54158 5 -5 4 -9 65.6250 6.73893 2 -5 4 -9 60.6877 7.98255 3 -5 4 -10 86.4313 6.98876 1 5 -4 10 89.1863 8.95378 5 -5 4 -10 81.7196 7.40259 2 -5 4 -10 90.3173 8.83651 3 -5 4 -11 17.7001 4.85038 1 -5 4 -11 18.3910 5.22546 2 -5 4 -11 18.3651 6.78511 3 -5 4 -12 58.3368 6.64390 2 -5 4 -12 66.4229 7.95878 3 5 -4 13 95.3165 9.25927 5 -5 4 -13 109.204 9.11231 3 -5 4 -14 7.27697 5.11475 2 5 -4 14 1.83971 4.66055 1 5 -4 14 1.66087 6.65043 5 -5 4 -14 5.14513 6.70240 3 5 -4 15 22.9540 5.36860 1 5 -4 15 25.4324 6.92969 5 5 -4 16 19.5153 5.27751 1 5 -4 17 4.68151 5.03756 1 5 -4 18 25.0052 5.76486 1 -5 4 -18 29.2814 5.52843 2 -5 4 -18 40.0422 6.86939 3 -5 4 -19 8.82619 4.78989 2 5 -4 19 3.77692 5.05917 1 5 -4 19 1.25762 6.78662 5 -5 4 -19 8.47720 6.32988 4 -5 4 -19 0.36199 6.14531 3 5 -4 20 23.3858 5.87180 1 -5 4 -20 35.7865 7.02691 4 -5 4 -20 34.2120 6.85901 3 -5 4 -20 28.1664 5.58326 2 5 -4 21 3.15035 5.20679 1 5 -4 21 0.19131 7.14803 5 -5 4 -21 1.62803 6.65830 4 -5 4 -21 14.5110 5.08516 2 -5 4 -21 16.4232 5.97932 3 5 -4 22 20.7332 6.16132 1 -5 4 -22 34.5612 7.62164 4 -5 4 -22 30.7099 6.30018 3 -5 4 -22 30.6434 5.62281 2 -5 4 -23 12.6283 7.11221 4 -5 4 -23 3.14217 5.11883 2 -5 4 -23 11.6188 5.31218 3 -5 4 -24 22.8365 7.50490 4 -5 4 -24 10.4405 5.34365 2 -5 4 -24 11.3689 5.22523 3 -5 4 -25 19.3631 7.58137 4 -5 4 -25 14.5763 4.85002 3 -5 4 -25 13.1923 5.53935 2 -5 4 -26 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4.88617 3.71721 4 -7 7 -8 9.31100 8.17354 3 -7 7 -9 34.9103 6.19835 1 7 -7 9 44.7701 6.85273 1 -7 7 -9 36.1256 7.55867 2 -7 7 -9 26.2796 4.46196 4 -7 7 -9 37.8455 8.92081 3 -7 7 -10 55.7979 6.79520 1 -7 7 -10 46.2599 7.92272 2 7 -7 10 71.8547 7.70275 1 -7 7 -10 45.8131 5.29656 4 -7 7 -10 55.2555 9.21882 3 -7 7 -11 17.6242 5.95205 1 7 -7 11 11.9620 6.22152 1 -7 7 -11 19.5744 4.71697 4 -7 7 -11 13.8338 8.43702 3 -7 7 -12 17.4792 6.19701 1 7 -7 12 22.7598 6.63350 1 -7 7 -12 21.6065 4.89668 4 -7 7 -12 28.7905 8.62461 3 7 -7 13 10.1178 6.41698 1 -7 7 -13 8.02015 6.17151 1 -7 7 -13 9.45881 4.88353 4 -7 7 -13 13.3365 8.59925 3 7 -7 14 12.1518 6.82278 1 -7 7 -14 3.01988 5.05217 4 -7 7 -15 18.1570 6.74283 2 -7 7 -15 20.6891 5.60057 4 -7 7 -16 0.15664 6.36953 2 -7 7 -16 2.31223 8.14207 3 -7 7 -16 2.43580 5.52555 4 -7 7 -17 6.69841 6.36395 2 -7 7 -17 19.7691 8.26449 3 -7 7 -17 9.91266 5.98934 4 -7 7 -18-4.12794 6.42994 2 -7 7 -18-2.76090 7.72987 3 -7 7 -18 8.52208 6.19590 4 -7 7 -19-1.46700 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9.15945 1 8 7 25 9.23869 9.08707 1 8 7 26 24.4559 9.62945 1 8 8 -18 3.54460 5.77229 4 8 8 -17 21.7849 6.00535 4 -8 -8 16 5.02838 6.07096 1 -8 -8 15 6.08564 5.84076 1 -8 -8 14-4.10051 5.83609 1 -8 -8 13 3.51317 5.86495 1 -8 -8 12 30.9472 6.73023 1 -8 -8 11 21.4097 6.13204 1 -8 -8 10 10.3282 5.63922 1 -8 -8 9 1.57336 5.44631 1 8 8 -8 65.3107 8.36544 2 -8 -8 8 68.3738 7.28793 1 8 8 -7 4.63626 6.51084 2 -8 -8 7 2.82544 5.00775 1 8 8 -6 20.2133 6.73768 2 -8 -8 6 12.3042 4.76022 1 8 8 -5-1.61312 6.19650 2 -8 -8 5 5.51321 4.39389 1 8 8 -4 9.35579 6.27491 2 -8 -8 4 11.1515 4.27270 1 8 8 -3 26.6553 6.61580 2 -8 -8 3 26.4282 4.75182 1 8 8 -2 18.1625 6.01559 2 8 8 -2 11.9038 9.16852 4 -8 -8 2 26.2324 4.58032 1 8 8 -1 103.982 8.65548 2 -8 -8 1 86.8109 6.86356 1 8 8 0 17.0581 6.06033 2 8 8 1 40.4415 6.63166 2 8 8 3 25.9399 6.24340 2 8 8 4 132.755 12.7681 2 8 8 4 254.534 11.9128 1 8 8 5 38.1321 11.5329 4 8 8 6 19.9428 5.53549 2 8 8 6 11.4515 10.4109 4 8 8 7 21.8188 5.06849 2 8 8 7 33.3887 10.5309 4 8 8 7 37.1792 4.20646 1 8 8 8 3.66536 3.91799 2 8 8 8 7.60772 9.70216 4 8 8 8 9.88481 3.56324 1 8 8 9 49.8648 9.82934 4 8 8 9 35.3989 4.23379 1 8 8 10 12.8802 8.45514 4 8 8 10-0.24043 3.39847 1 8 8 11 84.0267 9.71833 4 8 8 11 42.3712 4.76726 1 8 8 12 37.5075 8.87084 4 8 8 12 9.75089 3.91293 1 8 8 13 14.9287 4.20259 1 8 8 14 4.46298 4.35785 1 8 8 15 9.67995 7.24972 5 8 8 15 14.6122 4.96489 1 8 8 16 5.00043 7.20676 5 8 8 16 24.9385 5.38757 1 8 8 17 3.67396 5.42956 1 8 8 18 8.32262 6.12858 1 8 8 19-5.06363 5.94282 5 8 8 19-2.06027 6.57457 1 8 8 20 5.87551 5.45903 5 8 8 20 28.9959 8.02180 1 8 8 21-9.77555 8.03025 1 8 8 22 7.17935 8.57017 1 8 8 23 4.55889 9.55842 1 8 8 24-1.27724 9.20496 1 8 8 25 4.79365 9.74117 1 -8 -9 14 17.5605 6.71303 1 -8 -9 13-2.46824 6.21190 1 -8 -9 12 3.29911 6.14400 1 -8 -9 11 12.3662 6.33622 1 -8 -9 10-2.75561 5.99722 1 -8 -9 9 29.5962 6.52088 1 -8 -9 8 1.53814 5.69027 1 -8 -9 7 31.3154 6.04936 1 8 9 -6 20.3436 6.80379 2 -8 -9 6 14.1885 5.42746 1 8 9 -5 14.1909 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4.35935 4 -9 4 -16 7.52885 7.92603 3 -9 4 -17 14.0803 6.23813 2 9 -4 17 4.40320 6.23146 1 -9 4 -17 0.54714 4.76440 4 -9 4 -17 12.9262 8.05567 3 -9 4 -18 18.1547 6.35359 2 -9 4 -18 0.89198 4.98600 4 -9 4 -18 10.7783 8.06296 3 -9 4 -19-0.67752 5.83040 2 -9 4 -19-3.40266 5.17175 4 -9 4 -19-1.47991 7.80068 3 -9 4 -20 0.27320 6.06081 2 -9 4 -20 1.56126 5.32609 4 -9 4 -20-0.83140 8.09819 3 -9 4 -21 2.86023 6.09653 2 -9 4 -21 4.04353 5.64292 4 -9 4 -21 2.68136 8.10996 3 -9 4 -22 22.3858 6.48146 2 -9 4 -22 3.41420 5.99296 4 -9 4 -22 29.0726 8.61098 3 -9 4 -23 13.8097 6.21747 2 -9 4 -23 14.0247 8.09582 3 -9 4 -24 11.4418 7.90220 3 -9 3 20 8.90330 10.1828 1 -9 3 20 12.7638 7.26367 3 -9 3 19-6.80654 10.9918 1 -9 3 19 19.8332 7.18663 3 -9 3 18-2.08108 10.5144 1 -9 3 18 4.18817 6.83539 3 -9 3 17 19.9617 11.5125 1 -9 3 17 24.1975 7.32558 3 -9 3 16 3.25515 10.9728 1 -9 3 16 4.14035 6.81946 3 -9 3 15 8.19219 10.9032 1 -9 3 15 6.21431 6.93550 3 -9 3 14-0.57540 11.2129 1 -9 3 14 4.38980 8.30632 2 -9 3 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5.33801 4 11 7 -1 30.5421 9.35836 2 11 7 -1-24.1303 12.1539 4 11 7 0 32.6546 9.37363 2 11 7 0-5.33489 11.1446 4 11 7 1 32.4077 9.38615 2 11 7 1 34.4775 10.9817 4 11 7 2 59.0436 10.7505 4 11 7 3 28.4785 8.95916 2 11 7 3 49.8014 9.69031 4 11 7 4 39.6478 8.94718 2 11 7 5 79.0754 10.5429 2 11 7 5 191.778 12.1042 4 11 7 6 144.673 12.2227 4 11 7 7 65.1511 9.09221 4 11 7 8 20.6111 7.79524 4 11 7 9 49.0547 8.62941 4 11 7 10 105.548 10.4255 4 11 7 11 14.2611 7.72695 4 11 7 12 1.46475 7.75414 4 11 8 -13-4.95851 6.26333 4 11 8 -12 10.0743 5.96979 4 11 8 -5-1.84259 10.2261 4 11 8 -1 24.1404 8.95931 2 11 8 0 19.9707 8.81545 2 11 8 0-23.4752 12.7967 4 11 8 1 20.5687 8.93161 2 11 8 1-6.63747 12.0300 4 11 8 2 5.63030 11.7267 4 11 8 3 51.7297 12.1860 4 11 8 4 109.447 13.3835 4 11 8 5 75.5654 11.7904 4 11 8 6 45.0032 10.5409 4 11 8 7 77.9383 11.4157 4 11 10 14 2.39697 8.00221 5 -12 3 -4 13.4168 7.11156 2 -12 3 -5 39.1303 7.95169 2 -12 3 -6 3.90409 6.87937 2 -12 3 -7 6.16310 6.87427 2 -12 3 -8 9.26015 7.00020 2 -12 3 -9 9.13716 6.80486 2 -12 3 -10 18.5722 7.07530 2 -12 3 -11 9.59854 6.74597 2 -12 3 -12 17.7157 6.90850 2 -12 3 -13 3.77760 6.49657 2 -12 2 0 0.93764 7.46856 2 -12 2 -1 4.58444 7.20205 2 -12 2 -2 38.8777 8.11240 2 -12 2 -3 29.2914 7.68529 2 -12 2 -4 4.87061 7.00144 2 -12 2 -5 8.98779 6.79629 2 -12 2 -6 30.0378 7.43363 2 -12 2 -7 10.7362 6.69097 2 -12 2 -8 8.02032 6.48522 2 -12 2 -9 5.45348 6.29312 2 -12 2 -10 16.5620 6.55756 2 -12 2 -11 39.7719 7.05496 2 -12 2 -12 8.20209 6.17524 2 -12 2 -13 11.1946 6.03417 2 -12 1 3 3.63171 7.57208 2 -12 1 2 21.3375 7.75082 2 -12 1 1 16.1504 7.28002 2 -12 1 0 14.0863 7.12722 2 -12 1 -1 39.3244 7.96184 2 -12 1 -2 36.7608 7.83131 2 -12 1 -3 35.6004 7.71850 2 -12 1 -4 33.8537 7.56404 2 -12 1 -5 3.16862 6.74971 2 -12 1 -6 8.60513 6.59667 2 -12 1 -7 29.6088 7.11982 2 -12 1 -8 0.14380 6.17883 2 -12 1 -9 16.9453 6.45191 2 -12 1 -10 5.90643 5.98265 2 -12 1 -11 15.1616 6.22570 2 -12 1 -12 27.9126 6.49733 2 -12 1 -13 7.85120 5.84787 2 -12 0 2-3.96637 7.59102 2 -12 0 1 21.6002 7.71209 2 -12 0 0 9.63029 7.16220 2 -12 0 -1 31.6220 7.68722 2 -12 0 -2-2.54500 6.71486 2 -12 0 -3 9.71985 6.67092 2 -12 0 -4 23.6391 6.72105 2 -12 0 -5 10.7388 6.25424 2 -12 0 -6 26.7175 6.71411 2 -12 0 -7-0.39800 5.95871 2 -12 0 -8 6.90012 5.84892 2 -12 0 -9 8.48334 5.84970 2 -12 0 -10 4.13932 5.49187 2 -12 0 -11-2.27369 5.36138 2 -12 0 -12 0.54567 5.32222 2 -12 0 -13 8.04013 5.32786 2 12 2 5 9.67133 8.11997 2 12 3 3 9.00355 8.38881 2 12 3 4 22.5967 8.38960 2 12 4 2 12.0738 8.70863 2 12 4 3 5.31834 8.63178 2 -13 2 -9 13.5893 7.37012 2 -13 1 -4 0.54057 7.17360 2 -13 1 -5 0.87175 7.08107 2 -13 1 -7 9.30505 6.98060 2 -13 1 -8 15.1489 6.81831 2 0 0 0 0.00 0.00 0 TITL Aftertwin in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 9.163048 11.204549 24.018987 89.2337 85.6855 79.5451 ZERR 2.00 0.000833 0.000888 0.002021 0.0066 0.0072 0.0071 LATT 1 SFAC C H N O F P Ru UNIT 60.00 44.00 8.00 8.00 24.00 4.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 8367 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 5.349 _oxdiff_exptl_absorpt_empirical_full_min 0.510 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Ru1 Ru 0.14741(14) 0.24838(10) 0.70983(6) 0.0203(4) Uani 1 1 d . . . . . K1 K 0.4791(4) 0.2589(4) 0.04032(17) 0.0332(9) Uani 1 1 d . . . . . P1A P 0.6243(5) 0.5323(4) 0.0920(2) 0.0363(11) Uani 0.6667 1 d . . P A 1 F4A F 0.7873(19) 0.5505(16) 0.1011(8) 0.042(4) Uiso 0.6667 1 d . . P A 1 F6A F 0.615(2) 0.6121(17) 0.0420(8) 0.049(4) Uiso 0.6667 1 d . . P A 1 F1A F 0.6965(13) 0.4163(10) 0.0544(5) 0.043(3) Uiso 0.6667 1 d . . P A 1 F2A F 0.4653(18) 0.4962(15) 0.0888(7) 0.039(4) Uiso 0.6667 1 d . . P A 1 F5A F 0.6382(19) 0.4373(15) 0.1495(7) 0.041(4) Uiso 0.6667 1 d . . P A 1 F3A F 0.5523(14) 0.6460(11) 0.1302(6) 0.061(4) Uani 0.6667 1 d . . P A 1 O3 O 0.7695(14) 0.1248(13) 0.1979(6) 0.042(3) Uani 1 1 d . . . . . O2 O 0.2045(12) 0.3723(11) 0.0942(5) 0.033(3) Uani 1 1 d . . . . . O1 O 0.0298(15) 0.3864(18) 0.1637(7) 0.064(5) Uani 1 1 d . . . . . O4 O 0.6868(13) 0.1715(10) 0.1139(5) 0.031(2) Uani 1 1 d . . . . . N5 N 0.3648(14) 0.1767(11) 0.7264(5) 0.020(2) Uani 1 1 d . U . . . N4 N 0.4104(14) 0.2567(11) 0.1572(6) 0.023(2) Uani 1 1 d . . . . . N7 N -0.0773(14) 0.3159(11) 0.7268(6) 0.022(2) Uani 1 1 d . U . . . N2 N 0.1729(15) 0.2540(12) 0.6284(6) 0.023(2) Uani 1 1 d . U . . . N6 N 0.1282(15) 0.2350(12) 0.7923(6) 0.025(2) Uani 1 1 d . . . . . N3 N 0.0933(14) 0.0837(12) 0.6876(6) 0.023(2) Uani 1 1 d . U . . . N1 N 0.2030(14) 0.4178(11) 0.6977(5) 0.021(2) Uani 1 1 d . U . . . C44 C -0.3295(18) 0.3989(14) 0.7055(8) 0.030(3) Uani 1 1 d . U . . . H44 H -0.398387 0.420111 0.678898 0.036 Uiso 1 1 calc R U . . . C29 C 0.6670(17) 0.1624(13) 0.1676(7) 0.024(3) Uani 1 1 d . U . . . C15 C 0.0438(17) 0.0024(13) 0.7231(7) 0.022(3) Uani 1 1 d . U . . . H15 H 0.035933 0.015810 0.761404 0.027 Uiso 1 1 calc R U . . . C42 C -0.2699(17) 0.3676(15) 0.7997(8) 0.030(3) Uani 1 1 d . . . . . H42 H -0.299857 0.371304 0.837598 0.036 Uiso 1 1 calc R U . . . C36 C 0.2464(17) 0.1840(14) 0.8202(7) 0.024(3) Uani 1 1 d . . . . . C38 C 0.0935(18) 0.2002(14) 0.9050(7) 0.025(3) Uani 1 1 d . . . . . H38 H 0.081964 0.186604 0.943200 0.030 Uiso 1 1 calc R U . . . C35 C 0.4885(16) 0.1521(13) 0.6892(7) 0.019(3) Uani 1 1 d . U . . . H35 H 0.478309 0.167822 0.651389 0.023 Uiso 1 1 calc R U . . . C27 C 0.1601(18) 0.3595(16) 0.1454(8) 0.032(3) Uani 1 1 d . . . . . C21 C 0.1942(19) 0.3530(14) 0.4195(7) 0.026(3) Uani 1 1 d . . . . . H21 H 0.132845 0.419572 0.436707 0.031 Uiso 1 1 calc R U . . . C14 C 0.0046(17) -0.1017(14) 0.7018(7) 0.024(3) Uani 1 1 d . U . . . H14 H -0.027847 -0.157736 0.726457 0.028 Uiso 1 1 calc R U . . . C19 C 0.3200(17) 0.2546(14) 0.3357(7) 0.025(3) Uani 1 1 d . U . . . C16 C 0.2602(19) 0.2564(15) 0.4525(7) 0.026(3) Uani 1 1 d . U . . . C11 C 0.1075(17) 0.0620(14) 0.6324(7) 0.024(3) Uani 1 1 d . U . . . C43 C -0.3714(18) 0.4088(15) 0.7609(8) 0.031(3) Uani 1 1 d . U . . . H43 H -0.468709 0.443311 0.772771 0.037 Uiso 1 1 calc R U . . . C40 C -0.0109(16) 0.2703(14) 0.8215(7) 0.023(3) Uani 1 1 d . . . . . C31 C 0.3813(17) 0.1551(13) 0.7813(7) 0.020(3) Uani 1 1 d . U . . . C22 C 0.2760(16) 0.3039(13) 0.1837(7) 0.022(3) Uani 1 1 d . . . . . C3 C 0.2877(18) 0.6367(14) 0.6706(8) 0.027(3) Uani 1 1 d . . . . . H3 H 0.319498 0.709124 0.661291 0.033 Uiso 1 1 calc R U . . . C24 C 0.3459(17) 0.2537(13) 0.2756(7) 0.022(3) Uani 1 1 d . . . . . C25 C 0.4899(17) 0.2024(13) 0.2488(7) 0.024(3) Uani 1 1 d . . . . . H25 H 0.565988 0.165433 0.270250 0.029 Uiso 1 1 calc R U . . . C7 C 0.2452(19) 0.3562(14) 0.5459(7) 0.027(3) Uani 1 1 d . . . . . H7 H 0.272748 0.424777 0.529098 0.032 Uiso 1 1 calc R U . . . C6 C 0.2172(17) 0.3524(13) 0.6026(7) 0.022(3) Uani 1 1 d . . . . . C12 C 0.0666(18) -0.0416(15) 0.6097(7) 0.027(3) Uani 1 1 d . U . . . H12 H 0.075503 -0.054819 0.571373 0.032 Uiso 1 1 calc R U . . . C8 C 0.233(2) 0.2576(14) 0.5137(8) 0.032(3) Uani 1 1 d . . . . . C13 C 0.0124(18) -0.1236(15) 0.6464(7) 0.026(3) Uani 1 1 d . U . . . H13 H -0.017803 -0.191992 0.632928 0.031 Uiso 1 1 calc R U . . . C41 C -0.1227(17) 0.3205(14) 0.7819(7) 0.025(3) Uani 1 1 d . . . . . C10 C 0.1584(17) 0.1573(13) 0.5969(7) 0.022(3) Uani 1 1 d . . . . . C2 C 0.2794(18) 0.5531(14) 0.6287(7) 0.026(3) Uani 1 1 d . . . . . H2 H 0.303904 0.569244 0.591382 0.032 Uiso 1 1 calc R U . . . C4 C 0.2499(18) 0.6129(14) 0.7245(7) 0.027(3) Uani 1 1 d . . . . . H4 H 0.250763 0.670044 0.752136 0.033 Uiso 1 1 calc R U . . . C45 C -0.1752(18) 0.3547(14) 0.6893(8) 0.027(3) Uani 1 1 d . . . . . H45 H -0.142850 0.353005 0.651658 0.033 Uiso 1 1 calc R U . . . C9 C 0.1873(18) 0.1538(13) 0.5418(7) 0.025(3) Uani 1 1 d . . . . . H9 H 0.178482 0.085476 0.521653 0.030 Uiso 1 1 calc R U . . . C23 C 0.2431(18) 0.3057(14) 0.2382(7) 0.026(3) Uani 1 1 d . . . . . H23 H 0.148537 0.342756 0.252127 0.032 Uiso 1 1 calc R U . . . C18 C 0.3861(19) 0.1581(14) 0.3689(7) 0.029(3) Uani 1 1 d . . . . . H18 H 0.449446 0.092258 0.351838 0.034 Uiso 1 1 calc R U . . . C1 C 0.2337(16) 0.4462(13) 0.6444(7) 0.021(3) Uani 1 1 d . U . . . C34 C 0.6259(17) 0.1050(13) 0.7066(8) 0.026(3) Uani 1 1 d . U . . . H34 H 0.708008 0.088159 0.680886 0.031 Uiso 1 1 calc R U . . . C32 C 0.5240(18) 0.1069(15) 0.7996(8) 0.032(3) Uani 1 1 d . . . . . H32 H 0.536021 0.091968 0.837342 0.038 Uiso 1 1 calc R U . . . C17 C 0.359(2) 0.1593(16) 0.4264(8) 0.036(4) Uani 1 1 d . . . . . H17 H 0.405587 0.095762 0.447699 0.043 Uiso 1 1 calc R U . . . C5 C 0.2090(17) 0.5001(14) 0.7382(7) 0.025(3) Uani 1 1 d . . . . . H5 H 0.185909 0.481774 0.775290 0.030 Uiso 1 1 calc R U . . . C37 C 0.2323(16) 0.1678(14) 0.8759(7) 0.023(3) Uani 1 1 d . U . . . H37 H 0.315030 0.135157 0.894957 0.028 Uiso 1 1 calc R U . . . C33 C 0.6415(19) 0.0830(14) 0.7618(8) 0.030(3) Uani 1 1 d . . . . . H33 H 0.734898 0.050990 0.773703 0.036 Uiso 1 1 calc R U . . . C20 C 0.2182(19) 0.3509(14) 0.3631(7) 0.027(3) Uani 1 1 d . U . . . H20 H 0.167628 0.413093 0.342092 0.033 Uiso 1 1 calc R U . . . C39 C -0.0282(18) 0.2534(15) 0.8758(7) 0.029(3) Uani 1 1 d . U . . . H39 H -0.121249 0.276858 0.894635 0.035 Uiso 1 1 calc R U . . . C30 C 0.8417(19) 0.1408(18) 0.0906(8) 0.036(4) Uani 1 1 d . . . . . H30A H 0.874385 0.054474 0.092023 0.054 Uiso 1 1 calc R U . . . H30B H 0.903637 0.180000 0.112126 0.054 Uiso 1 1 calc R U . . . H30C H 0.848532 0.167787 0.052589 0.054 Uiso 1 1 calc R U . . . C26 C 0.5140(18) 0.2080(14) 0.1929(7) 0.027(3) Uani 1 1 d . . . . . C28 C 0.090(2) 0.423(2) 0.0571(8) 0.042(5) Uani 1 1 d . . . . . H28A H 0.135668 0.442522 0.021803 0.063 Uiso 1 1 calc R U . . . H28B H 0.030361 0.495073 0.073586 0.063 Uiso 1 1 calc R U . . . H28C H 0.027387 0.364405 0.051709 0.063 Uiso 1 1 calc R U . . . P2A P 0.7310(5) 0.0009(4) -0.0602(2) 0.0307(10) Uani 0.5 1 d . . P A 1 F7A F 0.662(3) 0.023(2) 0.0080(9) 0.042(5) Uiso 0.5 1 d . . P A 1 F12A F 0.8805(12) 0.0308(10) -0.0401(5) 0.040(3) Uiso 0.5 1 d . . P A 1 F11A F 0.5775(11) -0.0297(9) -0.0790(6) 0.046(3) Uani 0.5 1 d . . P A 1 F8A F 0.658(2) 0.145(2) -0.0658(9) 0.042(5) Uiso 0.5 1 d . . P A 1 F10A F 0.790(3) -0.133(2) -0.0450(11) 0.050(6) Uiso 0.5 1 d . . P A 1 P2B P 0.7310(5) 0.0009(4) -0.0602(2) 0.0307(10) Uani 0.5 1 d . . P A 2 F6 F 0.8805(12) 0.0308(10) -0.0401(5) 0.040(3) Uiso 0.5 1 d . . P A 2 F2 F 0.5775(11) -0.0297(9) -0.0790(6) 0.046(3) Uani 0.5 1 d . . P A 2 F9B F 0.825(3) -0.107(2) -0.1050(10) 0.051(6) Uiso 0.5 1 d . . P A 2 F10B F 0.721(3) -0.105(2) -0.0165(10) 0.042(5) Uiso 0.5 1 d . . P A 2 F7B F 0.641(2) 0.099(2) -0.0240(9) 0.040(5) Uiso 0.5 1 d . . P A 2 F8B F 0.747(3) 0.092(2) -0.1119(10) 0.050(6) Uiso 0.5 1 d . . P A 2 F9A F 0.787(3) -0.005(2) -0.1195(9) 0.042(5) Uiso 0.5 1 d . . P A 1 P3 P 0.2787(6) 0.7464(4) 0.4686(3) 0.0527(15) Uani 1 1 d DG U . . . F13 F 0.1640(16) 0.7705(16) 0.5251(5) 0.203(11) Uani 1 1 d DG U . . . F18 F 0.1699(15) 0.8531(12) 0.4357(7) 0.212(12) Uani 1 1 d DG U . . . F15 F 0.3933(16) 0.7223(16) 0.4122(5) 0.174(10) Uani 1 1 d DG U . . . F17 F 0.3874(14) 0.6397(12) 0.5015(7) 0.153(9) Uani 1 1 d DG U . . . F14 F 0.3712(17) 0.8481(12) 0.4898(8) 0.213(12) Uani 1 1 d DG U . . . F16 F 0.1861(17) 0.6447(12) 0.4474(7) 0.149(9) Uani 1 1 d DG U . . . F5B F 0.535(3) 0.462(3) 0.1313(11) 0.052(9) Uiso 0.3333 1 d D . P A 2 F2B F 0.481(3) 0.557(4) 0.0487(13) 0.069(12) Uiso 0.3333 1 d D . P A 2 F6B F 0.698(3) 0.630(2) 0.0453(9) 0.028(6) Uiso 0.3333 1 d D . P A 2 F4B F 0.757(2) 0.536(3) 0.1277(10) 0.032(7) Uiso 0.3333 1 d D . P A 2 F3B F 0.5523(14) 0.6460(11) 0.1302(6) 0.061(4) Uani 0.3333 1 d . . P A 2 P1B P 0.6243(5) 0.5323(4) 0.0920(2) 0.0363(11) Uani 0.3333 1 d D . P A 2 F1B F 0.6965(13) 0.4163(10) 0.0544(5) 0.043(3) Uiso 0.3333 1 d . . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0139(5) 0.0055(5) 0.0410(8) -0.0031(5) -0.0031(5) 0.0000(4) K1 0.031(2) 0.032(2) 0.037(2) 0.0016(16) -0.0067(16) -0.0059(16) P1A 0.020(2) 0.032(2) 0.057(3) -0.014(2) 0.003(2) -0.0080(18) F3A 0.045(7) 0.042(6) 0.098(10) -0.037(6) 0.021(6) -0.025(5) O3 0.023(5) 0.047(8) 0.048(7) 0.001(6) -0.006(5) 0.018(5) O2 0.016(5) 0.037(7) 0.044(5) 0.010(5) -0.013(4) 0.003(5) O1 0.017(5) 0.111(14) 0.054(9) -0.003(9) -0.008(5) 0.017(7) O4 0.028(5) 0.026(6) 0.034(5) -0.004(5) -0.006(4) 0.012(5) N5 0.016(4) 0.012(4) 0.030(4) -0.002(3) 0.002(3) -0.001(3) N4 0.017(5) 0.012(6) 0.040(6) -0.001(5) -0.005(4) 0.000(4) N7 0.020(4) 0.014(4) 0.033(4) -0.001(3) -0.005(3) -0.008(3) N2 0.020(5) 0.009(4) 0.042(5) -0.003(4) -0.004(4) -0.006(4) N6 0.020(4) 0.017(6) 0.038(6) -0.005(5) -0.003(4) 0.000(4) N3 0.022(4) 0.016(4) 0.032(4) 0.001(3) -0.001(3) -0.006(3) N1 0.017(4) 0.015(4) 0.030(4) -0.003(3) -0.006(3) 0.002(3) C44 0.022(5) 0.018(6) 0.048(6) 0.001(6) -0.002(5) 0.001(5) C29 0.023(5) 0.013(6) 0.034(5) -0.003(5) -0.004(4) 0.004(5) C15 0.022(5) 0.017(4) 0.027(4) 0.001(3) 0.000(4) -0.002(4) C42 0.012(5) 0.025(8) 0.051(8) -0.002(7) 0.003(5) 0.001(5) C36 0.015(5) 0.019(7) 0.036(5) 0.000(5) -0.001(4) 0.002(5) C38 0.025(6) 0.017(7) 0.035(7) 0.001(6) 0.003(5) -0.007(5) C35 0.014(5) 0.015(6) 0.029(5) 0.000(5) -0.001(4) -0.002(4) C27 0.016(5) 0.034(9) 0.042(6) 0.002(6) -0.012(4) 0.005(6) C21 0.029(8) 0.012(6) 0.037(6) -0.003(5) 0.003(5) -0.006(5) C14 0.022(5) 0.018(4) 0.030(4) 0.001(4) -0.002(4) -0.005(4) C19 0.025(6) 0.012(5) 0.038(5) -0.002(4) 0.000(4) -0.006(4) C16 0.026(5) 0.021(4) 0.034(4) -0.001(3) -0.004(4) -0.009(4) C11 0.023(5) 0.019(4) 0.030(4) 0.000(3) -0.001(4) -0.004(4) C43 0.020(6) 0.023(7) 0.048(6) -0.006(5) -0.002(4) 0.001(5) C40 0.014(5) 0.018(7) 0.037(5) -0.005(5) -0.003(4) -0.003(5) C31 0.020(5) 0.009(5) 0.032(5) 0.000(5) 0.000(4) -0.002(4) C22 0.014(5) 0.009(6) 0.042(5) -0.002(5) -0.009(4) 0.004(5) C3 0.029(8) 0.010(6) 0.047(7) -0.001(5) -0.014(6) -0.008(6) C24 0.014(5) 0.010(6) 0.042(5) 0.001(5) -0.004(4) -0.003(5) C25 0.016(6) 0.015(7) 0.040(6) -0.006(6) -0.007(5) 0.002(5) C7 0.030(8) 0.010(6) 0.040(6) -0.006(5) 0.001(6) -0.005(6) C6 0.021(7) 0.010(5) 0.035(5) -0.001(4) -0.003(5) -0.006(5) C12 0.027(5) 0.024(4) 0.030(5) 0.000(3) -0.003(4) -0.007(4) C8 0.050(10) 0.009(6) 0.038(5) -0.002(4) 0.000(6) -0.008(6) C13 0.026(5) 0.021(4) 0.033(4) 0.001(3) -0.004(4) -0.006(4) C41 0.019(5) 0.015(7) 0.040(5) 0.000(6) -0.002(4) 0.001(5) C10 0.018(7) 0.006(5) 0.041(5) -0.001(4) -0.003(5) 0.001(5) C2 0.025(8) 0.016(6) 0.040(7) -0.002(5) -0.006(6) -0.010(5) C4 0.025(8) 0.012(6) 0.044(7) -0.003(5) -0.012(6) 0.005(5) C45 0.019(6) 0.015(7) 0.046(7) 0.000(6) -0.007(5) 0.002(5) C9 0.027(8) 0.009(6) 0.039(6) -0.002(5) -0.002(5) -0.004(5) C23 0.020(6) 0.015(7) 0.042(5) -0.004(6) -0.007(5) 0.005(5) C18 0.030(8) 0.014(6) 0.040(6) 0.001(5) -0.004(6) 0.002(6) C1 0.015(6) 0.013(5) 0.036(5) -0.006(4) -0.006(5) -0.001(5) C34 0.015(5) 0.013(6) 0.050(6) -0.005(5) -0.004(5) -0.002(4) C32 0.024(6) 0.022(8) 0.047(8) -0.004(7) -0.010(5) 0.006(6) C17 0.040(9) 0.023(7) 0.043(6) 0.004(6) -0.001(6) 0.000(6) C5 0.019(7) 0.015(6) 0.040(7) -0.008(5) -0.001(6) 0.000(5) C37 0.015(5) 0.022(6) 0.035(5) 0.000(5) -0.005(4) -0.010(5) C33 0.025(6) 0.011(7) 0.053(7) -0.006(6) -0.008(5) 0.003(6) C20 0.030(7) 0.015(5) 0.037(5) 0.001(5) 0.000(5) -0.003(5) C39 0.024(6) 0.021(7) 0.042(6) -0.002(6) -0.002(5) -0.008(6) C30 0.026(7) 0.041(10) 0.035(9) 0.000(8) -0.008(6) 0.011(7) C26 0.023(5) 0.016(7) 0.039(6) -0.005(6) -0.007(4) 0.007(5) C28 0.024(8) 0.058(12) 0.046(10) 0.026(9) -0.017(7) -0.010(8) P2A 0.015(2) 0.023(2) 0.054(3) 0.0063(19) -0.0075(18) -0.0017(16) F11A 0.020(5) 0.027(5) 0.095(9) 0.003(5) -0.020(5) -0.006(4) P2B 0.015(2) 0.023(2) 0.054(3) 0.0063(19) -0.0075(18) -0.0017(16) F2 0.020(5) 0.027(5) 0.095(9) 0.003(5) -0.020(5) -0.006(4) P3 0.051(3) 0.029(3) 0.078(4) -0.002(3) -0.022(3) 0.001(2) F13 0.18(2) 0.24(3) 0.152(16) -0.098(15) 0.040(15) 0.046(17) F18 0.092(14) 0.155(17) 0.41(3) 0.18(2) -0.127(16) -0.056(12) F15 0.17(2) 0.25(3) 0.103(13) 0.017(14) 0.037(13) -0.074(17) F17 0.094(14) 0.159(17) 0.18(2) 0.115(16) -0.001(11) 0.033(11) F14 0.19(2) 0.118(15) 0.36(3) -0.068(19) -0.15(2) -0.047(16) F16 0.21(2) 0.130(15) 0.140(18) -0.029(14) -0.006(14) -0.114(16) F3B 0.045(7) 0.042(6) 0.098(10) -0.037(6) 0.021(6) -0.025(5) P1B 0.020(2) 0.032(2) 0.057(3) -0.014(2) 0.003(2) -0.0080(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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 N5 Ru1 N3 95.5(5) . . ? N7 Ru1 N5 157.6(5) . . ? N7 Ru1 N3 88.9(5) . . ? N2 Ru1 N5 99.1(5) . . ? N2 Ru1 N7 103.3(5) . . ? N2 Ru1 N6 177.2(5) . . ? N2 Ru1 N3 78.1(5) . . ? N2 Ru1 N1 79.1(5) . . ? N6 Ru1 N5 78.8(5) . . ? N6 Ru1 N7 78.8(5) . . ? N6 Ru1 N3 100.3(5) . . ? N6 Ru1 N1 102.6(5) . . ? N1 Ru1 N5 90.4(5) . . ? N1 Ru1 N7 94.0(5) . . ? N1 Ru1 N3 157.1(5) . . ? F6A K1 F1A 89.7(5) 2_665 . ? F6A K1 F2A 81.5(5) 2_665 . ? F6A K1 O2 83.0(5) 2_665 . ? F6A K1 O4 153.7(6) 2_665 . ? F6A K1 N4 136.6(5) 2_665 . ? F6A K1 F7A 113.8(6) 2_665 . ? F6A K1 F11A 130.9(5) 2_665 2_655 ? F6A K1 F10B 87.1(7) 2_665 2_655 ? F6A K1 F6B 16.4(5) 2_665 2_665 ? F1A K1 F7A 104.2(5) . . ? F2A K1 F1A 45.4(4) . . ? F2A K1 F7A 147.6(6) . . ? O2 K1 F1A 107.7(4) . . ? O2 K1 F2A 62.4(4) . . ? O2 K1 F7A 144.0(5) . . ? O2 K1 F11A 89.7(4) . 2_655 ? O2 K1 F6B 73.6(6) . 2_665 ? O2 K1 F1B 107.7(4) . . ? O4 K1 F1A 65.9(4) . . ? O4 K1 F2A 87.5(4) . . ? O4 K1 O2 112.8(4) . . ? O4 K1 N4 57.4(4) . . ? O4 K1 F7A 66.1(5) . . ? O4 K1 F11A 72.3(4) . 2_655 ? O4 K1 F10B 116.5(6) . 2_655 ? O4 K1 F6B 170.1(5) . 2_665 ? O4 K1 F1B 65.9(4) . . ? N4 K1 F1A 90.6(4) . . ? N4 K1 F2A 68.5(4) . . ? N4 K1 O2 55.8(4) . . ? N4 K1 F7A 108.1(5) . . ? N4 K1 F11A 67.8(4) . 2_655 ? N4 K1 F6B 129.4(6) . 2_665 ? N4 K1 F1B 90.6(4) . . ? F11A K1 F1A 138.2(3) 2_655 . ? F11A K1 F2A 136.2(4) 2_655 . ? F11A K1 F7A 54.9(5) 2_655 . ? F11A K1 F6B 116.2(5) 2_655 2_665 ? F10B K1 O2 75.9(6) 2_655 . ? F10B K1 N4 94.5(6) 2_655 . ? F10B K1 F6B 71.9(7) 2_655 2_665 ? F10B K1 F1B 174.9(6) 2_655 . ? F7B K1 O2 153.2(6) . . ? F7B K1 O4 82.4(6) . . ? F7B K1 N4 130.5(6) . . ? F7B K1 F6B 94.8(8) . 2_665 ? F7B K1 F1B 98.7(6) . . ? F6B K1 F1B 105.2(5) 2_665 . ? F4A P1A K1 131.0(7) . . ? F4A P1A F1A 87.7(8) . . ? F4A P1A F2A 171.2(10) . . ? F4A P1A F5A 86.8(9) . . ? F4A P1A F3A 92.4(8) . . ? F6A P1A K1 101.7(8) . . ? F6A P1A F4A 92.5(10) . . ? F6A P1A F1A 91.2(8) . . ? F6A P1A F2A 95.9(10) . . ? F6A P1A F5A 178.7(10) . . ? F6A P1A F3A 89.7(9) . . ? F1A P1A K1 45.9(4) . . ? F1A P1A F5A 87.7(7) . . ? F2A P1A K1 44.3(6) . . ? F2A P1A F1A 89.4(7) . . ? F2A P1A F5A 84.7(8) . . ? F2A P1A F3A 90.4(8) . . ? F5A P1A K1 78.0(6) . . ? F3A P1A K1 133.7(5) . . ? F3A P1A F1A 179.0(8) . . ? F3A P1A F5A 91.4(8) . . ? P1A F6A K1 163.3(12) . 2_665 ? P1A F1A K1 111.0(6) . . ? P1A F2A K1 113.2(8) . . ? C27 O2 K1 126.3(9) . . ? C27 O2 C28 116.1(14) . . ? C28 O2 K1 115.5(11) . . ? C29 O4 K1 127.8(9) . . ? C29 O4 C30 115.5(13) . . ? C30 O4 K1 116.5(10) . . ? C35 N5 Ru1 128.2(10) . . ? C31 N5 Ru1 113.0(9) . . ? C31 N5 C35 118.8(13) . . ? C22 N4 K1 125.2(10) . . ? C26 N4 K1 121.6(10) . . ? C26 N4 C22 113.2(14) . . ? C41 N7 Ru1 114.3(10) . . ? C45 N7 Ru1 126.2(11) . . ? C45 N7 C41 119.6(14) . . ? C6 N2 Ru1 119.9(10) . . ? C10 N2 Ru1 120.9(11) . . ? C10 N2 C6 119.0(14) . . ? C36 N6 Ru1 120.3(11) . . ? C36 N6 C40 119.6(14) . . ? C40 N6 Ru1 119.9(11) . . ? C15 N3 Ru1 126.0(11) . . ? C11 N3 Ru1 114.2(10) . . ? C11 N3 C15 119.7(13) . . ? C1 N1 Ru1 114.8(10) . . ? C1 N1 C5 119.0(14) . . ? C5 N1 Ru1 126.2(11) . . ? C43 C44 H44 121.1 . . ? C43 C44 C45 117.8(17) . . ? C45 C44 H44 121.1 . . ? O3 C29 O4 123.2(15) . . ? O3 C29 C26 120.2(15) . . ? O4 C29 C26 116.5(14) . . ? N3 C15 H15 120.2 . . ? N3 C15 C14 119.6(14) . . ? C14 C15 H15 120.2 . . ? C43 C42 H42 120.1 . . ? C43 C42 C41 119.9(17) . . ? C41 C42 H42 120.1 . . ? N6 C36 C31 110.3(14) . . ? C37 C36 N6 120.7(14) . . ? C37 C36 C31 128.9(14) . . ? C37 C38 H38 120.5 . . ? C37 C38 C39 119.0(16) . . ? C39 C38 H38 120.5 . . ? N5 C35 H35 119.3 . . ? C34 C35 N5 121.4(15) . . ? C34 C35 H35 119.3 . . ? O2 C27 C22 116.8(14) . . ? O1 C27 O2 123.7(15) . . ? O1 C27 C22 119.5(17) . . ? C16 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C20 C21 C16 121.3(15) . . ? C15 C14 H14 119.0 . . ? C13 C14 C15 122.0(15) . . ? C13 C14 H14 119.0 . . ? C18 C19 C24 121.9(14) . . ? C18 C19 C20 117.6(15) . . ? C20 C19 C24 120.4(14) . . ? C21 C16 C8 121.4(15) . . ? C17 C16 C21 118.9(16) . . ? C17 C16 C8 119.6(16) . . ? N3 C11 C12 121.8(15) . . ? N3 C11 C10 115.8(14) . . ? C12 C11 C10 122.3(15) . . ? C44 C43 C42 120.2(16) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? N6 C40 C41 109.6(14) . . ? C39 C40 N6 120.8(15) . . ? C39 C40 C41 129.5(15) . . ? N5 C31 C36 117.4(13) . . ? N5 C31 C32 120.0(14) . . ? C32 C31 C36 122.6(15) . . ? N4 C22 C27 114.4(15) . . ? C23 C22 N4 125.9(14) . . ? C23 C22 C27 119.7(14) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C4 C3 C2 120.5(15) . . ? C19 C24 C25 121.0(14) . . ? C23 C24 C19 125.5(14) . . ? C23 C24 C25 113.4(14) . . ? C24 C25 H25 120.0 . . ? C26 C25 C24 120.1(14) . . ? C26 C25 H25 120.0 . . ? C6 C7 H7 120.1 . . ? C6 C7 C8 119.9(15) . . ? C8 C7 H7 120.1 . . ? N2 C6 C1 110.9(14) . . ? C7 C6 N2 121.5(14) . . ? C7 C6 C1 127.6(14) . . ? C11 C12 H12 120.9 . . ? C13 C12 C11 118.2(16) . . ? C13 C12 H12 120.9 . . ? C7 C8 C16 122.5(15) . . ? C7 C8 C9 117.9(16) . . ? C9 C8 C16 119.6(14) . . ? C14 C13 C12 118.7(15) . . ? C14 C13 H13 120.7 . . ? C12 C13 H13 120.7 . . ? N7 C41 C42 120.6(15) . . ? N7 C41 C40 117.2(13) . . ? C42 C41 C40 122.2(16) . . ? N2 C10 C11 110.7(14) . . ? C9 C10 N2 122.7(15) . . ? C9 C10 C11 126.7(14) . . ? C3 C2 H2 121.1 . . ? C1 C2 C3 117.8(16) . . ? C1 C2 H2 121.1 . . ? C3 C4 H4 120.5 . . ? C3 C4 C5 118.9(15) . . ? C5 C4 H4 120.5 . . ? N7 C45 C44 121.8(17) . . ? N7 C45 H45 119.1 . . ? C44 C45 H45 119.1 . . ? C8 C9 H9 120.5 . . ? C10 C9 C8 119.1(14) . . ? C10 C9 H9 120.5 . . ? C22 C23 C24 122.1(15) . . ? C22 C23 H23 119.0 . . ? C24 C23 H23 119.0 . . ? C19 C18 H18 119.4 . . ? C17 C18 C19 121.3(15) . . ? C17 C18 H18 119.4 . . ? N1 C1 C6 115.3(13) . . ? N1 C1 C2 122.8(14) . . ? C2 C1 C6 121.9(15) . . ? C35 C34 H34 120.3 . . ? C33 C34 C35 119.5(15) . . ? C33 C34 H34 120.3 . . ? C31 C32 H32 120.4 . . ? C33 C32 C31 119.3(17) . . ? C33 C32 H32 120.4 . . ? C16 C17 H17 120.0 . . ? C18 C17 C16 119.9(16) . . ? C18 C17 H17 120.0 . . ? N1 C5 C4 120.8(16) . . ? N1 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C36 C37 C38 119.9(15) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C34 C33 H33 119.5 . . ? C32 C33 C34 121.1(16) . . ? C32 C33 H33 119.5 . . ? C21 C20 C19 120.8(15) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C38 C39 H39 120.1 . . ? C40 C39 C38 119.9(15) . . ? C40 C39 H39 120.1 . . ? O4 C30 H30A 109.5 . . ? O4 C30 H30B 109.5 . . ? O4 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N4 C26 C29 116.6(15) . . ? C25 C26 N4 125.2(15) . . ? C25 C26 C29 118.1(14) . . ? O2 C28 H28A 109.5 . . ? O2 C28 H28B 109.5 . . ? O2 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? F7A P2A K1 79.3(8) . 2_655 ? F12A P2A K1 135.6(5) . 2_655 ? F12A P2A F7A 86.1(9) . . ? F12A P2A F11A 178.6(7) . . ? F12A P2A F8A 92.4(9) . . ? F11A P2A K1 43.7(4) . 2_655 ? F11A P2A F7A 92.5(9) . . ? F11A P2A F8A 87.7(9) . . ? F8A P2A K1 126.4(8) . 2_655 ? F8A P2A F7A 82.9(11) . . ? F10A P2A K1 50.8(10) . 2_655 ? F10A P2A F7A 87.9(13) . . ? F10A P2A F12A 87.3(10) . . ? F10A P2A F11A 92.4(10) . . ? F10A P2A F8A 170.8(13) . . ? F9A P2A K1 105.0(9) . 2_655 ? F9A P2A F7A 174.5(12) . . ? F9A P2A F12A 93.0(10) . . ? F9A P2A F11A 88.4(10) . . ? F9A P2A F8A 91.7(12) . . ? F9A P2A F10A 97.5(14) . . ? P2A F7A K1 118.7(11) . . ? P2A F11A K1 113.4(5) . 2_655 ? P2A F8A K1 114.7(11) . . ? P2A F10A K1 105.9(12) . 2_655 ? F6 P2B F2 178.6(7) . . ? F6 P2B F9B 91.8(10) . . ? F6 P2B F10B 94.9(9) . . ? F6 P2B F8B 88.0(10) . . ? F2 P2B F9B 89.2(10) . . ? F2 P2B F8B 93.1(10) . . ? F10B P2B F2 84.0(10) . . ? F10B P2B F9B 87.1(12) . . ? F10B P2B F8B 170.8(13) . . ? F7B P2B F6 91.1(10) . . ? F7B P2B F2 88.0(10) . . ? F7B P2B F9B 175.8(12) . . ? F7B P2B F10B 95.7(13) . . ? F7B P2B F8B 92.9(13) . . ? F8B P2B F9B 84.2(12) . . ? P2B F7B K1 176.8(14) . . ? F13 P3 F17 90.0 . . ? F18 P3 F13 90.0 . . ? F18 P3 F17 180.0 . . ? F18 P3 F14 90.0 . . ? F18 P3 F16 90.0 . . ? F15 P3 F13 180.0 . . ? F15 P3 F18 90.0 . . ? F15 P3 F17 90.0 . . ? F15 P3 F14 90.0 . . ? F15 P3 F16 90.0 . . ? F14 P3 F13 90.0 . . ? F14 P3 F17 90.0 . . ? F16 P3 F13 90.0 . . ? F16 P3 F17 90.0 . . ? F16 P3 F14 180.0 . . ? P1B F5B K1 97.5(14) . . ? K1 F2B K1 131.1(12) 2_665 . ? P1B F2B K1 91.7(15) . . ? F5B P1B K1 59.3(13) . . ? F5B P1B F2B 90.0(10) . . ? F5B P1B F6B 170.1(15) . . ? F5B P1B F4B 99.1(11) . . ? F5B P1B F3B 85.1(15) . . ? F5B P1B F1B 94.0(15) . . ? F2B P1B K1 61.6(13) . . ? F2B P1B F6B 82.3(9) . . ? F6B P1B K1 121.0(9) . . ? F4B P1B K1 129.3(11) . . ? F4B P1B F2B 168.6(15) . . ? F4B P1B F6B 87.9(9) . . ? F4B P1B F3B 81.3(13) . . ? F4B P1B F1B 98.4(12) . . ? F3B P1B K1 133.7(5) . . ? F3B P1B F2B 92.6(16) . . ? F3B P1B F6B 89.1(11) . . ? F3B P1B F1B 179.0(8) . . ? F1B P1B K1 45.9(4) . . ? F1B P1B F2B 87.8(16) . . ? F1B P1B F6B 91.8(10) . . ? P1B F1B K1 111.0(6) . . ? 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 Ru1 N5 2.073(12) . ? Ru1 N7 2.072(13) . ? Ru1 N2 1.953(14) . ? Ru1 N6 1.981(14) . ? Ru1 N3 2.082(13) . ? Ru1 N1 2.064(13) . ? K1 F6A 2.543(19) 2_665 ? K1 F1A 2.930(12) . ? K1 F2A 2.895(17) . ? K1 O2 2.831(12) . ? K1 O4 2.735(12) . ? K1 N4 2.831(15) . ? K1 F7A 2.94(2) . ? K1 F11A 2.842(12) 2_655 ? K1 F10B 2.83(2) 2_655 ? K1 F7B 2.56(2) . ? K1 F6B 2.85(2) 2_665 ? K1 F1B 2.930(12) . ? P1A F4A 1.575(17) . ? P1A F6A 1.487(19) . ? P1A F1A 1.604(12) . ? P1A F2A 1.589(17) . ? P1A F5A 1.732(18) . ? P1A F3A 1.592(12) . ? O3 C29 1.24(2) . ? O2 C27 1.28(2) . ? O2 C28 1.459(19) . ? O1 C27 1.23(2) . ? O4 C29 1.30(2) . ? O4 C30 1.47(2) . ? N5 C35 1.379(19) . ? N5 C31 1.35(2) . ? N4 C22 1.36(2) . ? N4 C26 1.36(2) . ? N7 C41 1.36(2) . ? N7 C45 1.33(2) . ? N2 C6 1.37(2) . ? N2 C10 1.36(2) . ? N6 C36 1.35(2) . ? N6 C40 1.40(2) . ? N3 C15 1.35(2) . ? N3 C11 1.34(2) . ? N1 C1 1.34(2) . ? N1 C5 1.36(2) . ? C44 H44 0.9300 . ? C44 C43 1.36(3) . ? C44 C45 1.44(2) . ? C29 C26 1.49(2) . ? C15 H15 0.9300 . ? C15 C14 1.40(2) . ? C42 H42 0.9300 . ? C42 C43 1.38(3) . ? C42 C41 1.39(2) . ? C36 C31 1.48(2) . ? C36 C37 1.35(2) . ? C38 H38 0.9300 . ? C38 C37 1.39(2) . ? C38 C39 1.40(2) . ? C35 H35 0.9300 . ? C35 C34 1.37(2) . ? C27 C22 1.50(2) . ? C21 H21 0.9300 . ? C21 C16 1.41(2) . ? C21 C20 1.36(2) . ? C14 H14 0.9300 . ? C14 C13 1.35(2) . ? C19 C24 1.44(2) . ? C19 C18 1.41(2) . ? C19 C20 1.42(2) . ? C16 C8 1.47(3) . ? C16 C17 1.40(2) . ? C11 C12 1.41(2) . ? C11 C10 1.48(2) . ? C43 H43 0.9300 . ? C40 C41 1.48(2) . ? C40 C39 1.32(2) . ? C31 C32 1.42(2) . ? C22 C23 1.32(2) . ? C3 H3 0.9300 . ? C3 C2 1.40(2) . ? C3 C4 1.35(3) . ? C24 C25 1.45(2) . ? C24 C23 1.40(2) . ? C25 H25 0.9300 . ? C25 C26 1.35(2) . ? C7 H7 0.9300 . ? C7 C6 1.37(2) . ? C7 C8 1.38(2) . ? C6 C1 1.50(2) . ? C12 H12 0.9300 . ? C12 C13 1.39(2) . ? C8 C9 1.45(2) . ? C13 H13 0.9300 . ? C10 C9 1.33(2) . ? C2 H2 0.9300 . ? C2 C1 1.38(2) . ? C4 H4 0.9300 . ? C4 C5 1.41(2) . ? C45 H45 0.9300 . ? C9 H9 0.9300 . ? C23 H23 0.9300 . ? C18 H18 0.9300 . ? C18 C17 1.39(3) . ? C34 H34 0.9300 . ? C34 C33 1.36(3) . ? C32 H32 0.9300 . ? C32 C33 1.34(3) . ? C17 H17 0.9300 . ? C5 H5 0.9300 . ? C37 H37 0.9300 . ? C33 H33 0.9300 . ? C20 H20 0.9300 . ? C39 H39 0.9300 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? P2A F7A 1.72(2) . ? P2A F12A 1.579(12) . ? P2A F11A 1.604(10) . ? P2A F8A 1.64(2) . ? P2A F10A 1.55(3) . ? P2A F9A 1.48(2) . ? P2B F6 1.579(12) . ? P2B F2 1.604(10) . ? P2B F9B 1.69(3) . ? P2B F10B 1.59(2) . ? P2B F7B 1.50(2) . ? P2B F8B 1.61(3) . ? P3 F13 1.6460 . ? P3 F18 1.6451 . ? P3 F15 1.6450 . ? P3 F17 1.6462 . ? P3 F14 1.6457 . ? P3 F16 1.6457 . ? F5B P1B 1.512(15) . ? F2B P1B 1.72(2) . ? F6B P1B 1.742(18) . ? F4B P1B 1.544(15) . ? F3B P1B 1.592(12) . ? P1B F1B 1.604(12) . ? 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 Ru1 N5 C35 C34 179.6(10) . . . . ? Ru1 N5 C31 C36 0.4(16) . . . . ? Ru1 N5 C31 C32 -179.4(11) . . . . ? Ru1 N7 C41 C42 177.9(12) . . . . ? Ru1 N7 C41 C40 -3.9(17) . . . . ? Ru1 N7 C45 C44 179.4(11) . . . . ? Ru1 N2 C6 C7 175.8(12) . . . . ? Ru1 N2 C6 C1 -2.2(17) . . . . ? Ru1 N2 C10 C11 6.0(17) . . . . ? Ru1 N2 C10 C9 -174.1(12) . . . . ? Ru1 N6 C36 C31 5.2(18) . . . . ? Ru1 N6 C36 C37 -176.0(12) . . . . ? Ru1 N6 C40 C41 -3.2(17) . . . . ? Ru1 N6 C40 C39 174.7(12) . . . . ? Ru1 N3 C15 C14 176.7(11) . . . . ? Ru1 N3 C11 C12 -175.9(12) . . . . ? Ru1 N3 C11 C10 0.0(17) . . . . ? Ru1 N1 C1 C6 2.1(16) . . . . ? Ru1 N1 C1 C2 -177.0(12) . . . . ? Ru1 N1 C5 C4 179.5(11) . . . . ? K1 P1A F6A K1 56(4) . . . 2_665 ? K1 O2 C27 O1 -162.2(16) . . . . ? K1 O2 C27 C22 15(2) . . . . ? K1 O4 C29 O3 -177.7(12) . . . . ? K1 O4 C29 C26 -2(2) . . . . ? K1 N4 C22 C27 0.2(18) . . . . ? K1 N4 C22 C23 -178.6(12) . . . . ? K1 N4 C26 C29 3.3(19) . . . . ? K1 N4 C26 C25 -179.3(12) . . . . ? K1 P2A F7A K1 -123.7(10) 2_655 . . . ? K1 P2A F8A K1 66.1(12) 2_655 . . . ? K1 F5B P1B F2B 56.4(17) . . . . ? K1 F5B P1B F4B -130.6(13) . . . . ? K1 F5B P1B F3B 149.1(10) . . . . ? K1 F5B P1B F1B -31.4(9) . . . . ? K1 F2B P1B K1 -136(2) 2_665 . . . ? K1 F2B P1B F5B -54.5(16) . . . . ? K1 F2B P1B F5B 169(2) 2_665 . . . ? K1 F2B P1B F6B 131.6(12) . . . . ? K1 F2B P1B F6B -4.9(17) 2_665 . . . ? K1 F2B P1B F4B 27(10) 2_665 . . . ? K1 F2B P1B F4B 163(8) . . . . ? K1 F2B P1B F3B 83.9(16) 2_665 . . . ? K1 F2B P1B F3B -139.6(8) . . . . ? K1 F2B P1B F1B 39.5(8) . . . . ? K1 F2B P1B F1B -97.0(16) 2_665 . . . ? K1 F6B P1B K1 55.5(15) 2_665 . . . ? K1 F6B P1B F2B 5.4(18) 2_665 . . . ? K1 F6B P1B F4B -168.7(16) 2_665 . . . ? K1 F6B P1B F3B -87.4(13) 2_665 . . . ? K1 F6B P1B F1B 92.9(12) 2_665 . . . ? F4A P1A F6A K1 -171(4) . . . 2_665 ? F4A P1A F1A K1 162.4(8) . . . . ? F6A P1A F1A K1 -105.2(9) . . . . ? F6A P1A F2A K1 100.7(9) . . . . ? F1A P1A F6A K1 101(4) . . . 2_665 ? F1A P1A F2A K1 9.6(8) . . . . ? F2A P1A F6A K1 12(4) . . . 2_665 ? F2A P1A F1A K1 -9.3(8) . . . . ? F5A P1A F1A K1 75.4(7) . . . . ? F5A P1A F2A K1 -78.2(8) . . . . ? F3A P1A F6A K1 -79(4) . . . 2_665 ? F3A P1A F2A K1 -169.5(9) . . . . ? O3 C29 C26 N4 174.9(15) . . . . ? O3 C29 C26 C25 -3(2) . . . . ? O2 C27 C22 N4 -10(2) . . . . ? O2 C27 C22 C23 169.3(16) . . . . ? O1 C27 C22 N4 168.1(18) . . . . ? O1 C27 C22 C23 -13(3) . . . . ? O4 C29 C26 N4 -1(2) . . . . ? O4 C29 C26 C25 -178.6(14) . . . . ? N5 C35 C34 C33 -1(2) . . . . ? N5 C31 C32 C33 0(2) . . . . ? N4 C22 C23 C24 -2(3) . . . . ? N2 C6 C1 N1 -0.1(18) . . . . ? N2 C6 C1 C2 179.1(14) . . . . ? N2 C10 C9 C8 -1(2) . . . . ? N6 C36 C31 N5 -3.4(19) . . . . ? N6 C36 C31 C32 176.4(14) . . . . ? N6 C36 C37 C38 2(2) . . . . ? N6 C40 C41 N7 4.6(19) . . . . ? N6 C40 C41 C42 -177.3(15) . . . . ? N6 C40 C39 C38 0(2) . . . . ? N3 C15 C14 C13 -1(2) . . . . ? N3 C11 C12 C13 -1(2) . . . . ? N3 C11 C10 N2 -3.6(19) . . . . ? N3 C11 C10 C9 176.6(15) . . . . ? C15 N3 C11 C12 3(2) . . . . ? C15 N3 C11 C10 178.4(13) . . . . ? C15 C14 C13 C12 2(2) . . . . ? C36 N6 C40 C41 -178.6(13) . . . . ? C36 N6 C40 C39 -1(2) . . . . ? C36 C31 C32 C33 -179.9(15) . . . . ? C35 N5 C31 C36 179.3(13) . . . . ? C35 N5 C31 C32 -1(2) . . . . ? C35 C34 C33 C32 0(2) . . . . ? C27 C22 C23 C24 179.0(15) . . . . ? C21 C16 C8 C7 -49(3) . . . . ? C21 C16 C8 C9 129.4(18) . . . . ? C21 C16 C17 C18 -2(3) . . . . ? C19 C24 C25 C26 -176.6(15) . . . . ? C19 C24 C23 C22 178.3(15) . . . . ? C19 C18 C17 C16 2(3) . . . . ? C16 C21 C20 C19 -5(3) . . . . ? C16 C8 C9 C10 -178.0(16) . . . . ? C11 N3 C15 C14 -2(2) . . . . ? C11 C12 C13 C14 -1(2) . . . . ? C11 C10 C9 C8 178.3(16) . . . . ? C43 C44 C45 N7 5(2) . . . . ? C43 C42 C41 N7 1(2) . . . . ? C43 C42 C41 C40 -177.3(15) . . . . ? C40 N6 C36 C31 -179.5(13) . . . . ? C40 N6 C36 C37 -1(2) . . . . ? C31 N5 C35 C34 1(2) . . . . ? C31 C36 C37 C38 -179.2(15) . . . . ? C31 C32 C33 C34 0(2) . . . . ? C22 N4 C26 C29 -175.8(13) . . . . ? C22 N4 C26 C25 2(2) . . . . ? C3 C2 C1 N1 -3(2) . . . . ? C3 C2 C1 C6 178.3(14) . . . . ? C3 C4 C5 N1 -2(2) . . . . ? C24 C19 C18 C17 -179.1(16) . . . . ? C24 C19 C20 C21 -179.5(15) . . . . ? C24 C25 C26 N4 -2(3) . . . . ? C24 C25 C26 C29 175.5(14) . . . . ? C25 C24 C23 C22 2(2) . . . . ? C7 C6 C1 N1 -177.9(15) . . . . ? C7 C6 C1 C2 1(2) . . . . ? C7 C8 C9 C10 1(2) . . . . ? C6 N2 C10 C11 -179.1(13) . . . . ? C6 N2 C10 C9 1(2) . . . . ? C6 C7 C8 C16 179.5(16) . . . . ? C6 C7 C8 C9 1(3) . . . . ? C12 C11 C10 N2 172.3(14) . . . . ? C12 C11 C10 C9 -8(2) . . . . ? C8 C16 C17 C18 -179.4(16) . . . . ? C8 C7 C6 N2 -2(2) . . . . ? C8 C7 C6 C1 176.0(16) . . . . ? C41 N7 C45 C44 -1(2) . . . . ? C41 C42 C43 C44 3(3) . . . . ? C41 C40 C39 C38 177.9(15) . . . . ? C10 N2 C6 C7 1(2) . . . . ? C10 N2 C6 C1 -177.2(13) . . . . ? C10 C11 C12 C13 -176.7(14) . . . . ? C2 C3 C4 C5 3(2) . . . . ? C4 C3 C2 C1 -1(2) . . . . ? C45 N7 C41 C42 -1(2) . . . . ? C45 N7 C41 C40 176.8(14) . . . . ? C45 C44 C43 C42 -5(2) . . . . ? C23 C24 C25 C26 0(2) . . . . ? C18 C19 C24 C25 -36(2) . . . . ? C18 C19 C24 C23 147.3(17) . . . . ? C18 C19 C20 C21 4(2) . . . . ? C1 N1 C5 C4 -1(2) . . . . ? C17 C16 C8 C7 128(2) . . . . ? C17 C16 C8 C9 -53(2) . . . . ? C5 N1 C1 C6 -177.2(13) . . . . ? C5 N1 C1 C2 4(2) . . . . ? C37 C36 C31 N5 177.9(15) . . . . ? C37 C36 C31 C32 -2(3) . . . . ? C37 C38 C39 C40 1(2) . . . . ? C20 C21 C16 C8 -179.1(16) . . . . ? C20 C21 C16 C17 3(3) . . . . ? C20 C19 C24 C25 147.6(16) . . . . ? C20 C19 C24 C23 -29(2) . . . . ? C20 C19 C18 C17 -3(2) . . . . ? C39 C38 C37 C36 -2(2) . . . . ? C39 C40 C41 N7 -173.2(16) . . . . ? C39 C40 C41 C42 5(3) . . . . ? C30 O4 C29 O3 -3(2) . . . . ? C30 O4 C29 C26 172.4(14) . . . . ? C26 N4 C22 C27 179.3(14) . . . . ? C26 N4 C22 C23 0(2) . . . . ? C28 O2 C27 O1 0(3) . . . . ? C28 O2 C27 C22 178.1(15) . . . . ? F7A P2A F11A K1 -71.7(9) . . . 2_655 ? F7A P2A F8A K1 -5.0(11) . . . . ? F7A P2A F10A K1 77.9(11) . . . 2_655 ? F12A P2A F7A K1 98.4(10) . . . . ? F12A P2A F8A K1 -90.8(10) . . . . ? F12A P2A F10A K1 164.1(9) . . . 2_655 ? F11A P2A F7A K1 -81.9(10) . . . . ? F11A P2A F8A K1 87.7(10) . . . . ? F11A P2A F10A K1 -14.5(10) . . . 2_655 ? F8A P2A F7A K1 5.5(12) . . . . ? F8A P2A F11A K1 -154.5(9) . . . 2_655 ? F10A P2A F7A K1 -174.2(13) . . . . ? F10A P2A F11A K1 16.3(11) . . . 2_655 ? F6 P2B F10B K1 -164.3(10) . . . 2_655 ? F2 P2B F10B K1 16.7(10) . . . 2_655 ? F9B P2B F2 K1 70.8(10) . . . 2_655 ? F9B P2B F10B K1 -72.8(13) . . . 2_655 ? F10B P2B F2 K1 -16.4(10) . . . 2_655 ? F7B P2B F2 K1 -112.4(10) . . . 2_655 ? F7B P2B F10B K1 104.1(13) . . . 2_655 ? F8B P2B F2 K1 154.9(10) . . . 2_655 ? F9A P2A F11A K1 113.8(10) . . . 2_655 ? F9A P2A F8A K1 176.1(12) . . . . ? F9A P2A F10A K1 -103.2(12) . . . 2_655 ? F5B P1B F1B K1 38.6(11) . . . . ? F2B P1B F1B K1 -51.2(11) . . . . ? F6B P1B F1B K1 -133.5(9) . . . . ? F4B P1B F1B K1 138.4(10) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.821(3) 2 0.179(3)