#------------------------------------------------------------------------------ #$Date: 2024-12-07 01:28:20 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296727 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249671.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_7249671 loop_ _publ_author_name 'Li, Qiuyu' 'Cao, Qiuyue' 'Xi, Jing' 'Zhang, Ziyi' 'Binling, Yao' 'Shao, Dong' 'Deng, Yi-Fei' 'Zhang, Yuan-Zhu' _publ_section_title ; Structural regulation of three Fe-Co cyanometallate complexes: reactant ratio issue ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01049C _journal_year 2025 _chemical_formula_moiety 'C54 H46 B2 Co2 Fe2 N32, 2(Cl O4), 2(H2 O), 2(C2 H3 N)' _chemical_formula_sum 'C58 H56 B2 Cl2 Co2 Fe2 N34 O10' _chemical_formula_weight 1711.44 _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2023-07-30 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2024-10-12 deposited with the CCDC. 2024-12-03 downloaded from the CCDC. ; _cell_angle_alpha 69.317(3) _cell_angle_beta 75.823(3) _cell_angle_gamma 69.273(3) _cell_formula_units_Z 1 _cell_length_a 10.9427(11) _cell_length_b 13.2533(14) _cell_length_c 14.3559(15) _cell_measurement_reflns_used 9954 _cell_measurement_temperature 101.42 _cell_measurement_theta_max 25.41 _cell_measurement_theta_min 2.35 _cell_volume 1804.5(3) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 101.42 _diffrn_detector 'Bruker PHOTO 100 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0583 _diffrn_reflns_av_unetI/netI 0.0339 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 43382 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.444 _diffrn_reflns_theta_min 2.353 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.001 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6433 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1631 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.8633. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.575 _exptl_crystal_description block _exptl_crystal_F_000 872 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.495 _refine_diff_density_min -0.508 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 509 _refine_ls_number_reflns 6641 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0302 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.3140P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0772 _refine_ls_wR_factor_ref 0.0819 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5690 _reflns_number_total 6641 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01049c2.cif _cod_data_source_block 1 _cod_database_code 7249671 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.833 _shelx_estimated_absorpt_t_min 0.788 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C7(H7), B1(H1A) 2.b Aromatic/amide H refined with riding coordinates: C17(H17), C1(H1), C2(H2), C20(H20), C25(H25), C3(H3), C23(H23), C18(H18), C10(H10), C13(H13), C11(H11), C9(H9), C19(H19), C21(H21), C4(H4), C6(H6), C14(H14), C24(H24), C22(H22), C5(H5) 2.c Idealised Me refined as rotating group: C28(H28A,H28B,H28C) ; _shelx_res_file ; 1.res created by SHELXL-2014/7 TITL 1_a.res in P-1 REM Old TITL 1 in P-1 REM SHELXT solution in P-1 REM R1 0.183, Rweak 0.008, Alpha 0.053, Orientation as input REM Formula found by SHELXT: C39 N14 Fe Co CELL 0.71073 10.9427 13.2533 14.3559 69.317 75.823 69.273 ZERR 1 0.0011 0.0014 0.0015 0.003 0.003 0.003 LATT 1 SFAC C H B Cl Co Fe N O UNIT 58 56 2 2 2 2 34 10 L.S. 20 PLAN 5 SIZE 0.25 0.23 0.19 TEMP -171.73 CONF list 4 fmap 2 53 acta MORE -1 BOND $H OMIT 1 1 0 REM REM REM WGHT 0.041000 1.314000 FVAR 0.46175 CO1 5 0.257906 0.766613 0.397891 11.00000 0.01228 0.00846 = 0.00995 -0.00340 -0.00228 -0.00232 FE1 6 0.387811 0.372441 0.373154 11.00000 0.01276 0.00856 = 0.00873 -0.00192 -0.00317 -0.00367 CL1 4 0.088483 0.278039 0.986936 11.00000 0.03251 0.01760 = 0.01868 -0.00437 -0.00004 -0.00764 O1 8 0.196570 0.407992 0.697578 11.00000 0.03621 0.03037 = 0.02909 -0.01499 -0.00310 -0.00786 N1 7 0.388182 0.829969 0.269446 11.00000 0.01493 0.01133 = 0.01482 -0.00254 -0.00428 -0.00231 N12 7 0.507538 0.436862 0.259014 11.00000 0.01605 0.01163 = 0.01067 -0.00239 -0.00296 -0.00405 N14 7 0.265669 0.404960 0.279376 11.00000 0.01757 0.01283 = 0.01207 -0.00362 -0.00437 -0.00520 N9 7 0.478321 0.223637 0.346791 11.00000 0.01730 0.01232 = 0.01039 -0.00291 -0.00226 -0.00537 N8 7 0.265370 0.607551 0.403367 11.00000 0.01747 0.01277 = 0.01519 -0.00401 -0.00524 -0.00388 N11 7 0.531200 0.410485 0.171423 11.00000 0.01916 0.01535 = 0.01000 -0.00232 -0.00225 -0.00616 N16 7 0.574516 0.305027 0.526983 11.00000 0.01549 0.01370 = 0.01327 -0.00321 -0.00361 -0.00398 N5 7 0.195689 0.935629 0.406922 11.00000 0.01047 0.01136 = 0.01707 -0.00578 -0.00353 -0.00129 N3 7 0.113038 0.945928 0.228749 11.00000 0.01429 0.01395 = 0.01197 -0.00202 -0.00376 -0.00275 N6 7 0.165867 0.852299 0.576185 11.00000 0.01429 0.01761 = 0.01544 -0.01001 -0.00195 -0.00221 N2 7 0.340993 0.933767 0.203921 11.00000 0.01421 0.01170 = 0.01402 -0.00059 -0.00269 -0.00363 N10 7 0.505851 0.218717 0.250397 11.00000 0.02106 0.01496 = 0.01077 -0.00495 -0.00087 -0.00683 N13 7 0.314548 0.379823 0.190401 11.00000 0.02320 0.01489 = 0.01080 -0.00216 -0.00541 -0.00824 N4 7 0.113025 0.843347 0.297554 11.00000 0.01360 0.01436 = 0.01350 -0.00496 -0.00064 -0.00443 O5 8 0.076626 0.391227 0.977923 11.00000 0.05882 0.02125 = 0.04495 -0.00577 -0.03504 -0.00709 N7 7 0.166845 0.760013 0.552799 11.00000 0.01498 0.01441 = 0.01428 -0.00573 -0.00191 -0.00200 O3 8 0.204093 0.205081 1.034148 11.00000 0.05212 0.03539 = 0.03274 0.00668 -0.00771 0.01199 O2 8 0.103488 0.266818 0.888677 11.00000 0.07752 0.04368 = 0.02985 -0.01899 -0.00044 -0.02199 N15 7 0.209538 0.276240 0.560240 11.00000 0.03479 0.04161 = 0.02028 -0.01235 0.00567 -0.02615 C17 1 0.525663 0.118495 0.405405 11.00000 0.01702 0.01250 = 0.01523 -0.00051 -0.00408 -0.00512 AFIX 43 H17 2 0.520202 0.097165 0.476464 11.00000 -1.20000 AFIX 0 C16 1 0.306977 0.517368 0.395568 11.00000 0.01437 0.01568 = 0.00949 -0.00068 -0.00467 -0.00589 C1 1 0.517124 0.797775 0.236926 11.00000 0.01357 0.01494 = 0.02028 -0.00720 -0.00270 -0.00117 AFIX 43 H1 2 0.577003 0.727778 0.267100 11.00000 -1.20000 AFIX 0 C12 1 0.170818 0.951136 0.496766 11.00000 0.00821 0.01685 = 0.02057 -0.00977 -0.00471 -0.00008 C2 1 0.552403 0.880937 0.152381 11.00000 0.01637 0.02390 = 0.01979 -0.00764 0.00295 -0.00757 AFIX 43 H2 2 0.637815 0.878381 0.115542 11.00000 -1.20000 AFIX 0 C20 1 0.575626 0.508001 0.245763 11.00000 0.02295 0.01392 = 0.01692 -0.00213 -0.00515 -0.00930 AFIX 43 H20 2 0.577256 0.539557 0.295298 11.00000 -1.20000 AFIX 0 C25 1 0.134584 0.446154 0.282708 11.00000 0.01689 0.01391 = 0.01792 -0.00076 -0.00509 -0.00508 AFIX 43 H25 2 0.075470 0.470822 0.336351 11.00000 -1.20000 AFIX 0 C3 1 0.438176 0.966367 0.134138 11.00000 0.02230 0.01895 = 0.01341 -0.00050 0.00079 -0.01015 AFIX 43 H3 2 0.428849 1.035845 0.082007 11.00000 -1.20000 AFIX 0 C23 1 0.213459 0.405514 0.140158 11.00000 0.02914 0.01983 = 0.01267 0.00213 -0.01003 -0.01408 AFIX 43 H23 2 0.220999 0.396088 0.076185 11.00000 -1.20000 AFIX 0 C26 1 0.274106 0.312402 0.488456 11.00000 0.01834 0.01635 = 0.01938 -0.00813 -0.00614 -0.00632 O4 8 -0.026487 0.248774 1.045066 11.00000 0.05611 0.06788 = 0.05963 -0.02153 0.02443 -0.03758 C7 1 0.206922 1.001810 0.226527 11.00000 0.01465 0.01198 = 0.01673 0.00081 -0.00379 -0.00401 AFIX 13 H7 2 0.190421 1.075214 0.171909 11.00000 -1.20000 AFIX 0 C18 1 0.584164 0.044934 0.346730 11.00000 0.02221 0.01074 = 0.02119 -0.00393 -0.00049 -0.00473 AFIX 43 H18 2 0.625167 -0.034133 0.369036 11.00000 -1.20000 AFIX 0 C27 1 0.504450 0.334871 0.468163 11.00000 0.01501 0.01103 = 0.01244 -0.00369 0.00014 -0.00516 C10 1 0.147843 1.145988 0.426033 11.00000 0.01538 0.01522 = 0.04304 -0.01516 -0.01005 -0.00140 AFIX 43 H10 2 0.134548 1.218207 0.432411 11.00000 -1.20000 AFIX 0 C8 1 0.189218 1.026433 0.324933 11.00000 0.00846 0.01260 = 0.02151 -0.00403 -0.00270 -0.00260 C13 1 0.155857 0.830258 0.677166 11.00000 0.01509 0.03129 = 0.01616 -0.01339 -0.00198 -0.00194 AFIX 43 H13 2 0.153490 0.880855 0.711224 11.00000 -1.20000 AFIX 0 C15 1 0.157254 0.681776 0.640692 11.00000 0.01482 0.02036 = 0.01832 -0.00223 -0.00098 -0.00341 C11 1 0.148152 1.054789 0.511101 11.00000 0.01528 0.02166 = 0.03113 -0.01661 -0.00790 -0.00042 AFIX 43 H11 2 0.133492 1.062709 0.576514 11.00000 -1.20000 AFIX 0 C9 1 0.166835 1.132795 0.331275 11.00000 0.01434 0.01364 = 0.03292 -0.00426 -0.00755 -0.00419 AFIX 43 H9 2 0.164433 1.195454 0.272513 11.00000 -1.20000 AFIX 0 C19 1 0.569563 0.111982 0.249117 11.00000 0.02063 0.01510 = 0.02066 -0.01057 0.00319 -0.00701 AFIX 43 H19 2 0.599553 0.086796 0.190911 11.00000 -1.20000 AFIX 0 C21 1 0.643799 0.529198 0.148951 11.00000 0.02400 0.02239 = 0.01956 0.00057 -0.00118 -0.01434 AFIX 43 H21 2 0.699241 0.576864 0.119756 11.00000 -1.20000 AFIX 0 C4 1 0.017217 0.816867 0.279026 11.00000 0.01409 0.02210 = 0.02176 -0.01289 0.00019 -0.00614 AFIX 43 H4 2 -0.006216 0.749416 0.314910 11.00000 -1.20000 AFIX 0 C6 1 0.018693 0.981975 0.168477 11.00000 0.01598 0.02456 = 0.01579 -0.00791 -0.00661 0.00145 AFIX 43 H6 2 0.000595 1.050135 0.115006 11.00000 -1.20000 AFIX 0 C14 1 0.149847 0.722636 0.720569 11.00000 0.01583 0.03407 = 0.01367 -0.00581 -0.00087 -0.00069 AFIX 43 H14 2 0.142233 0.683230 0.790302 11.00000 -1.20000 AFIX 0 C24 1 0.097572 0.447593 0.196419 11.00000 0.02240 0.02064 = 0.02176 0.00185 -0.01241 -0.00913 AFIX 43 H24 2 0.010749 0.472352 0.179780 11.00000 -1.20000 AFIX 0 C22 1 0.613268 0.465765 0.104489 11.00000 0.02463 0.02252 = 0.01224 -0.00156 0.00056 -0.01013 AFIX 43 H22 2 0.644961 0.461804 0.037686 11.00000 -1.20000 AFIX 0 C5 1 -0.045082 0.901898 0.199203 11.00000 0.01715 0.03212 = 0.02516 -0.01613 -0.00763 -0.00371 AFIX 43 H5 2 -0.116914 0.903198 0.172253 11.00000 -1.20000 AFIX 0 N17 7 0.283973 0.892410 -0.008117 11.00000 0.07125 0.04373 = 0.03483 -0.01930 0.01730 -0.02159 C29 1 0.278663 0.806270 0.044017 11.00000 0.03552 0.03890 = 0.02636 -0.02136 0.00754 -0.00932 C28 1 0.271170 0.695717 0.110989 11.00000 0.03699 0.03229 = 0.02728 -0.01196 0.00059 -0.00443 AFIX 137 H28A 2 0.347698 0.636962 0.091808 11.00000 -1.50000 H28B 2 0.190069 0.683656 0.105750 11.00000 -1.50000 H28C 2 0.270712 0.692284 0.180389 11.00000 -1.50000 AFIX 0 B1 3 0.463898 0.328922 0.165350 11.00000 0.02518 0.01512 = 0.01119 -0.00473 -0.00344 -0.00724 AFIX 13 H1A 2 0.487731 0.315520 0.097978 11.00000 -1.20000 AFIX 0 H15 2 0.160078 0.610007 0.640684 11.00000 0.02087 H1B 2 0.166421 0.365754 0.761306 11.00000 0.06624 H1C 2 0.199217 0.371858 0.654247 11.00000 0.06737 HKLF 4 REM 1_a.res in P-1 REM R1 = 0.0302 for 5690 Fo > 4sig(Fo) and 0.0396 for all 6641 data REM 509 parameters refined using 0 restraints END WGHT 0.0235 2.1076 REM Highest difference peak 0.495, deepest hole -0.508, 1-sigma level 0.064 Q1 1 0.1655 0.1629 1.0030 11.00000 0.05 0.49 Q2 1 0.1220 0.2524 1.0887 11.00000 0.05 0.41 Q3 1 0.1448 0.3536 0.9131 11.00000 0.05 0.28 Q4 1 0.5606 0.0651 0.2956 11.00000 0.05 0.27 Q5 1 0.0297 0.2455 1.0848 11.00000 0.05 0.27 ; _shelx_res_checksum 33491 _shelx_hkl_file ; -2 0 0 278.87 15.30 -2 0 0 270.07 15.40 -2 0 0 305.67 17.50 -2 0 0 293.47 16.10 -2 0 0 282.97 17.00 2 0 0 276.67 15.30 2 0 0 319.97 15.50 2 0 0 309.97 17.60 2 0 0 283.87 17.00 -3 0 0 2679.03 162.98 -3 0 0 3330.37 165.68 -3 0 0 3181.38 166.18 -3 0 0 3333.97 164.38 -3 0 0 2909.01 163.18 3 0 0 3298.47 163.28 3 0 0 3023.60 165.28 3 0 0 3441.96 166.38 3 0 0 3407.96 164.38 -4 0 0 11.70 4.50 -4 0 0 0.50 1.20 -4 0 0 -1.80 2.00 -4 0 0 5.50 3.90 4 0 0 2.70 1.10 4 0 0 4.30 4.10 4 0 0 11.60 5.30 4 0 0 0.50 2.00 4 0 0 0.70 1.40 -5 0 0 14.00 2.40 -5 0 0 7.20 5.70 -5 0 0 15.90 2.20 -5 0 0 15.30 4.00 -5 0 0 16.10 6.00 5 0 0 15.00 3.90 5 0 0 8.50 5.60 5 0 0 16.60 2.20 5 0 0 15.00 2.50 5 0 0 28.30 7.50 -6 0 0 42.90 4.30 -6 0 0 43.50 9.20 -6 0 0 46.10 6.70 -6 0 0 46.20 4.30 -6 0 0 62.19 9.80 6 0 0 50.89 4.20 6 0 0 54.19 6.70 6 0 0 43.80 9.40 6 0 0 69.89 12.00 -7 0 0 60.99 5.20 -7 0 0 70.09 11.70 -7 0 0 65.19 9.00 -7 0 0 63.69 5.50 -7 0 0 58.99 12.10 7 0 0 66.59 8.10 7 0 0 72.29 12.30 7 0 0 56.79 4.90 7 0 0 50.29 12.80 -8 0 0 321.27 29.80 -8 0 0 298.87 23.30 -8 0 0 362.26 20.20 -8 0 0 396.86 30.10 -8 0 0 381.86 20.30 8 0 0 317.57 22.80 8 0 0 402.66 20.20 8 0 0 326.67 27.30 8 0 0 349.37 31.20 -9 0 0 504.15 31.40 -9 0 0 489.25 26.50 -9 0 0 453.35 35.30 -9 0 0 467.75 38.60 -9 0 0 495.15 26.50 -9 0 0 425.56 25.60 9 0 0 469.75 30.00 9 0 0 456.25 26.40 9 0 0 540.15 40.90 -10 0 0 17.20 3.50 -10 0 0 25.60 5.00 -10 0 0 22.60 4.40 -10 0 0 12.30 9.50 -10 0 0 21.60 14.90 10 0 0 24.70 4.40 10 0 0 12.00 13.60 10 0 0 -0.30 17.60 10 0 0 11.30 7.30 -11 0 0 89.49 20.00 -11 0 0 77.89 7.40 -11 0 0 103.89 16.30 -11 0 0 89.39 8.80 11 0 0 91.99 13.00 11 0 0 59.39 25.00 11 0 0 96.89 8.40 -12 0 0 23.10 19.70 12 0 0 48.30 7.10 12 0 0 62.29 14.30 11 -1 0 283.67 25.40 11 -1 0 328.17 19.60 11 -1 0 321.37 46.90 -11 1 0 327.17 28.30 -11 1 0 290.17 32.20 -11 1 0 295.77 19.60 -11 1 0 294.77 19.20 10 -1 0 109.49 13.90 10 -1 0 119.69 9.10 10 -1 0 92.49 24.10 -10 1 0 77.09 8.80 -10 1 0 106.79 9.60 -10 1 0 134.49 22.60 -10 1 0 81.99 7.90 9 -1 0 76.29 19.20 9 -1 0 75.39 6.90 9 -1 0 80.79 10.90 -9 1 0 69.89 7.60 -9 1 0 63.89 6.90 -9 1 0 80.59 12.50 -9 1 0 65.19 6.30 -9 1 0 56.09 14.30 8 -1 0 919.71 55.49 8 -1 0 900.61 59.09 8 -1 0 912.11 51.79 8 -1 0 998.50 48.60 -8 1 0 993.80 56.89 -8 1 0 902.41 48.40 -8 1 0 838.62 48.70 -8 1 0 869.71 52.09 -8 1 0 827.32 57.39 7 -1 0 106.29 7.10 7 -1 0 86.79 9.90 7 -1 0 121.89 17.40 7 -1 0 86.59 14.00 -7 1 0 94.39 7.40 -7 1 0 109.69 11.30 -7 1 0 97.19 13.50 -7 1 0 102.99 7.90 -7 1 0 130.49 16.70 6 -1 0 1029.70 50.79 6 -1 0 955.40 57.59 6 -1 0 1028.60 53.39 6 -1 0 834.02 61.69 -6 1 0 971.60 50.79 -6 1 0 960.40 57.79 -6 1 0 957.10 53.39 -6 1 0 948.31 51.29 -6 1 0 952.80 55.99 5 -1 0 7.10 2.50 5 -1 0 1.40 5.20 5 -1 0 4.10 1.50 5 -1 0 -1.40 2.50 5 -1 0 8.40 6.60 -5 1 0 3.00 4.70 -5 1 0 19.20 6.30 -5 1 0 3.20 1.70 -5 1 0 1.10 2.10 -5 1 0 4.70 3.50 4 -1 0 38.90 4.10 4 -1 0 27.10 7.00 4 -1 0 39.70 7.00 4 -1 0 31.90 2.90 4 -1 0 36.80 4.70 -4 1 0 40.60 7.80 -4 1 0 38.90 5.00 -4 1 0 33.80 3.50 -4 1 0 33.40 6.20 -4 1 0 35.00 3.10 3 -1 0 76.99 7.90 3 -1 0 68.89 8.80 3 -1 0 71.79 6.00 3 -1 0 77.29 5.40 3 -1 0 66.89 4.50 -3 1 0 63.79 8.30 -3 1 0 81.39 5.30 -3 1 0 75.19 6.10 -3 1 0 93.69 7.80 -3 1 0 69.79 4.60 2 -1 0 146.79 8.70 2 -1 0 156.98 10.30 2 -1 0 152.08 9.10 2 -1 0 143.49 11.10 -2 1 0 167.98 10.40 -2 1 0 132.19 10.60 -2 1 0 145.69 9.10 -2 1 0 140.99 8.10 -2 1 0 144.19 8.60 1 -1 0 334.57 17.00 1 -1 0 346.57 17.00 1 -1 0 288.07 16.50 1 -1 0 327.57 17.60 -1 1 0 332.07 17.10 -1 1 0 308.87 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146.99 12.50 1 -6 0 140.69 9.00 -1 6 0 140.09 9.50 -1 6 0 132.69 8.80 -1 6 0 127.59 10.10 -1 6 0 129.79 11.00 0 -6 0 769.02 39.80 0 -6 0 814.52 40.80 0 -6 0 715.03 39.90 0 -6 0 813.32 41.30 0 -6 0 738.73 41.60 0 6 0 760.82 39.80 0 6 0 726.03 39.70 0 6 0 692.23 41.00 0 6 0 711.83 40.90 -1 -6 0 64.69 4.60 1 6 0 65.49 4.40 1 6 0 66.49 5.90 1 6 0 61.89 5.00 1 6 0 72.29 6.30 -2 -6 0 1671.83 85.49 2 6 0 1652.83 86.19 2 6 0 1591.44 86.49 2 6 0 1783.92 86.49 2 6 0 1570.34 85.79 2 6 0 1663.53 88.19 2 6 0 1625.04 84.89 -3 -6 0 14.70 2.60 3 6 0 12.40 4.90 3 6 0 15.50 2.20 3 6 0 15.90 2.90 3 6 0 19.90 2.80 -4 -6 0 53.39 4.90 -4 -6 0 53.09 6.00 -4 -6 0 50.79 7.50 4 6 0 50.89 3.90 4 6 0 51.39 7.70 4 6 0 51.29 4.30 4 6 0 47.70 4.20 4 6 0 50.49 4.50 4 6 0 59.39 5.90 -5 -6 0 936.11 50.59 -5 -6 0 896.11 51.29 -5 -6 0 928.11 48.60 -5 -6 0 918.31 48.40 5 6 0 871.91 47.80 5 6 0 933.61 48.40 5 6 0 934.11 48.20 5 6 0 882.41 51.39 5 6 0 885.31 47.30 5 6 0 929.51 50.09 -6 -6 0 -0.70 2.50 -6 -6 0 2.70 2.50 -6 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17.80 1 -7 0 305.07 17.90 -1 7 0 314.67 19.30 -1 7 0 307.57 17.70 -1 7 0 285.27 19.90 -1 7 0 293.77 18.20 0 -7 0 63.59 8.10 0 -7 0 67.79 5.50 0 -7 0 80.49 7.20 0 7 0 80.19 7.60 0 7 0 65.89 5.60 0 7 0 71.99 5.70 0 7 0 68.09 6.90 -1 -7 0 1498.25 76.49 -1 -7 0 1457.55 75.39 1 7 0 1473.15 74.99 1 7 0 1378.96 76.59 1 7 0 1417.76 75.49 1 7 0 1444.16 76.79 -2 -7 0 13.70 2.30 2 7 0 12.20 1.70 2 7 0 12.00 2.60 2 7 0 9.50 2.70 2 7 0 9.80 3.00 2 7 0 11.30 5.40 2 7 0 13.10 2.90 -3 -7 0 99.49 7.00 3 7 0 90.49 10.90 3 7 0 97.49 7.70 3 7 0 119.89 8.00 3 7 0 114.79 7.60 -4 -7 0 92.39 7.30 4 7 0 99.39 6.90 4 7 0 90.79 7.00 4 7 0 72.09 10.30 4 7 0 81.49 6.10 4 7 0 100.49 5.80 4 7 0 91.09 6.50 -5 -7 0 455.25 25.00 -5 -7 0 450.35 28.10 -5 -7 0 472.05 26.60 5 7 0 442.16 23.80 5 7 0 420.86 24.50 5 7 0 406.36 28.10 5 7 0 448.26 24.30 5 7 0 447.26 25.90 5 7 0 466.35 24.70 -6 -7 0 289.97 17.00 -6 -7 0 276.57 19.60 -6 -7 0 267.67 20.50 6 7 0 301.17 15.30 6 7 0 277.17 21.50 6 7 0 285.97 16.70 6 7 0 303.97 19.50 6 7 0 254.47 15.80 6 7 0 291.17 16.40 -7 -7 0 7.70 3.90 -7 -7 0 5.90 7.20 -7 -7 0 1.50 3.10 -7 -7 0 4.20 6.70 7 7 0 3.60 2.30 7 7 0 1.60 1.20 7 7 0 6.70 9.80 7 7 0 6.50 3.40 7 7 0 2.50 1.20 7 7 0 7.30 6.40 -8 -7 0 124.09 16.70 -8 -7 0 125.59 11.10 -8 -7 0 134.79 10.40 -8 -7 0 136.19 17.40 8 7 0 135.19 11.20 8 7 0 130.49 17.00 8 7 0 125.79 18.00 8 7 0 148.99 9.30 -9 -7 0 8.60 10.10 -9 -7 0 4.00 4.40 -9 -7 0 3.20 5.70 9 7 0 4.10 2.80 9 7 0 13.20 11.10 9 7 0 6.70 4.70 -10 -7 0 20.50 5.60 -10 -7 0 24.50 7.50 -10 -7 0 23.40 14.50 -10 -7 0 14.10 13.40 10 7 0 24.60 7.40 10 7 0 27.70 14.30 10 7 0 20.50 4.10 -11 -7 0 256.47 17.70 -11 -7 0 247.88 29.70 -11 -7 0 291.07 32.00 -11 -7 0 207.98 20.60 11 7 0 211.28 28.20 11 7 0 271.77 16.10 11 7 0 279.47 20.80 -12 -7 0 53.09 22.40 12 7 0 70.49 8.50 8 -8 0 -8.00 8.70 8 -8 0 13.90 6.20 -8 8 0 44.10 17.80 -8 8 0 0.80 8.70 7 -8 0 88.39 22.20 7 -8 0 45.10 11.20 7 -8 0 50.39 7.20 -7 8 0 75.39 19.00 -7 8 0 44.70 10.70 -7 8 0 97.09 18.10 6 -8 0 142.29 14.40 6 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454.65 26.00 1 8 0 432.86 27.30 -2 -8 0 296.27 16.50 -2 -8 0 280.87 16.00 2 8 0 265.67 17.40 2 8 0 280.97 15.00 2 8 0 262.07 16.90 2 8 0 326.37 20.60 2 8 0 282.87 17.40 -3 -8 0 1449.55 73.99 3 8 0 1523.45 75.79 3 8 0 1373.06 75.29 3 8 0 1376.86 77.99 3 8 0 1391.66 74.99 3 8 0 1446.56 75.79 -4 -8 0 150.08 9.80 4 8 0 147.59 10.20 4 8 0 139.89 10.30 4 8 0 157.58 14.40 4 8 0 134.99 9.40 4 8 0 165.88 8.10 -5 -8 0 1.00 3.60 5 8 0 8.10 3.00 5 8 0 12.10 6.60 5 8 0 4.10 2.00 5 8 0 5.30 1.90 5 8 0 8.10 2.80 5 8 0 8.10 2.60 -6 -8 0 391.46 24.30 -6 -8 0 394.46 22.50 -6 -8 0 383.16 26.00 6 8 0 397.86 21.70 6 8 0 396.56 21.40 6 8 0 343.87 21.30 6 8 0 375.46 20.60 6 8 0 377.26 23.50 6 8 0 380.36 26.80 -7 -8 0 145.39 10.90 -7 -8 0 104.69 13.80 -7 -8 0 137.89 15.30 7 8 0 148.59 9.60 7 8 0 128.39 10.00 7 8 0 159.28 8.20 7 8 0 126.59 18.70 7 8 0 126.39 8.70 7 8 0 141.59 14.10 -8 -8 0 82.49 13.10 -8 -8 0 72.69 11.90 -8 -8 0 76.49 8.50 8 8 0 76.39 6.50 8 8 0 67.59 8.20 8 8 0 89.69 14.10 -9 -8 0 5.20 4.90 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5 32.40 18.60 -10 -8 5 14.90 8.20 9 8 -5 163.78 11.40 9 8 -5 146.59 12.00 9 8 -5 168.68 14.70 9 8 -5 150.68 10.30 -9 -8 5 167.28 24.50 -9 -8 5 182.98 14.70 8 8 -5 1.60 3.90 8 8 -5 -2.30 4.40 8 8 -5 -1.30 2.50 8 8 -5 6.00 4.30 8 8 -5 5.00 5.10 8 8 -5 14.60 19.00 -8 -8 5 -5.10 15.20 -8 -8 5 9.30 4.70 7 8 -5 793.92 41.90 7 8 -5 724.73 54.79 7 8 -5 763.02 42.80 7 8 -5 810.92 42.20 7 8 -5 769.92 44.80 7 8 -5 779.32 43.60 7 8 -5 820.72 43.10 -7 -8 5 808.22 42.90 6 8 -5 24.00 15.10 6 8 -5 39.00 4.80 6 8 -5 45.50 5.20 6 8 -5 39.50 5.60 6 8 -5 44.40 6.60 -6 -8 5 47.30 5.00 5 8 -5 0.60 4.20 5 8 -5 -0.20 12.40 5 8 -5 1.50 2.70 5 8 -5 -0.20 3.30 5 8 -5 -0.70 2.80 4 8 -5 35.00 13.50 4 8 -5 24.50 6.10 4 8 -5 7.20 3.20 4 8 -5 17.80 3.80 4 8 -5 11.00 3.20 3 8 -5 1.50 2.70 3 8 -5 -0.10 5.00 3 8 -5 -11.00 10.80 3 8 -5 1.10 3.00 3 8 -5 -10.00 4.40 3 8 -5 -2.60 3.10 2 8 -5 20.40 6.60 2 8 -5 20.20 3.70 2 8 -5 15.40 3.90 2 8 -5 21.60 4.20 2 8 -5 13.50 6.30 2 8 -5 24.80 11.70 1 8 -5 1236.58 69.19 1 8 -5 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11 15 21.00 6.70 5 11 15 12.50 6.80 -6 -11 -15 57.99 20.90 6 11 15 31.60 6.50 6 11 15 10.90 17.00 6 11 15 47.20 8.40 -7 -11 -15 71.39 25.30 7 11 15 66.79 9.50 7 11 15 80.79 20.20 7 11 15 82.19 9.10 -3 -12 -15 84.09 25.60 3 12 15 81.69 12.40 3 12 15 71.89 26.30 3 12 15 86.69 10.10 -4 -12 -15 27.30 24.00 4 12 15 7.90 7.90 4 12 15 25.10 6.50 -5 -12 -15 12.80 22.00 5 12 15 -8.80 5.00 5 12 15 2.40 7.30 -6 -12 -15 117.89 25.30 6 12 15 101.99 12.30 6 12 15 106.19 11.40 0 0 -16 14.00 9.60 -1 0 -16 48.50 11.80 -2 0 -16 133.09 17.90 2 0 16 130.79 11.40 -3 0 -16 117.79 17.50 1 -1 -16 199.78 20.10 -1 1 16 161.48 15.50 0 -1 -16 24.30 9.70 0 1 16 5.90 5.90 -1 -1 -16 40.50 10.10 1 1 16 28.40 6.40 -2 -1 -16 49.80 11.90 2 1 16 39.60 6.70 2 1 16 25.30 3.90 -3 -1 -16 0.80 9.70 3 1 16 -3.00 5.30 3 1 16 2.00 3.60 -4 -1 -16 31.50 5.80 -4 -1 -16 35.50 12.80 4 1 16 17.90 6.00 4 1 16 26.50 4.90 -5 -1 -16 92.89 10.80 -5 -1 -16 98.69 16.90 5 1 16 83.89 14.70 5 1 16 102.49 9.50 1 -2 -16 82.69 12.90 -1 2 16 99.69 10.70 0 -2 -16 5.00 8.50 0 2 16 -3.70 5.70 -1 -2 -16 -8.60 9.10 1 2 16 10.10 3.00 1 2 16 -12.10 5.20 -2 -2 -16 182.58 20.20 2 2 16 211.58 11.90 2 2 16 166.08 14.50 -3 -2 -16 15.60 11.00 -3 -2 -16 3.30 4.30 3 2 16 3.60 5.70 3 2 16 4.10 3.20 -4 -2 -16 54.59 7.00 -4 -2 -16 70.89 15.10 4 2 16 76.49 7.10 4 2 16 54.59 8.50 -5 -2 -16 22.60 12.60 -5 -2 -16 7.80 5.50 5 2 16 9.10 11.90 5 2 16 8.70 4.40 5 2 16 11.00 6.10 -6 -2 -16 5.90 6.30 -6 -2 -16 20.40 14.00 6 2 16 4.40 12.30 6 2 16 -1.40 5.70 6 2 16 10.80 5.30 1 -3 -16 210.08 20.40 -1 3 16 224.38 17.10 0 -3 -16 -25.50 30.80 0 -3 -16 -1.10 8.20 0 3 16 2.50 5.60 -1 -3 -16 13.20 10.00 -1 -3 -16 -17.40 19.20 1 3 16 10.50 2.40 1 3 16 5.90 5.50 -2 -3 -16 1.60 19.50 -2 -3 -16 42.10 11.40 -2 -3 -16 32.00 5.20 2 3 16 39.50 4.90 2 3 16 31.40 6.70 -3 -3 -16 16.30 4.90 -3 -3 -16 -1.90 10.00 -3 -3 -16 12.50 19.70 3 3 16 22.40 3.80 3 3 16 13.40 5.60 -4 -3 -16 54.39 13.60 -4 -3 -16 54.29 19.90 -4 -3 -16 51.99 6.90 4 3 16 57.69 6.60 4 3 16 47.40 7.60 -5 -3 -16 425.46 34.80 -5 -3 -16 444.66 41.00 -5 -3 -16 429.16 26.80 5 3 16 472.15 28.20 5 3 16 481.55 26.00 -6 -3 -16 12.70 13.30 6 3 16 -14.40 13.00 6 3 16 20.20 6.00 6 3 16 3.00 4.80 -1 4 16 103.79 12.70 0 -4 -16 86.09 13.10 0 -4 -16 54.79 23.40 0 4 16 64.69 8.80 -1 -4 -16 31.00 30.30 -1 -4 -16 2.90 8.10 1 4 16 -1.50 5.10 1 4 16 -2.00 2.30 1 4 16 -11.60 17.70 -2 -4 -16 161.58 23.30 -2 -4 -16 135.09 10.60 -2 -4 -16 148.69 15.80 2 4 16 137.99 9.20 2 4 16 137.99 12.10 2 4 16 105.49 17.50 -3 -4 -16 150.18 12.50 -3 -4 -16 183.58 18.40 -3 -4 -16 199.58 29.20 3 4 16 176.28 13.40 3 4 16 140.09 20.40 3 4 16 173.98 11.10 -4 -4 -16 23.30 16.50 -4 -4 -16 26.30 10.00 -4 -4 -16 23.20 5.80 4 4 16 28.80 6.30 4 4 16 37.70 16.40 -5 -4 -16 224.38 15.90 -5 -4 -16 193.08 21.10 -5 -4 -16 198.28 32.20 5 4 16 225.38 16.00 5 4 16 226.78 14.40 -6 -4 -16 86.49 28.30 -6 -4 -16 63.19 8.70 -6 -4 -16 78.99 16.90 6 4 16 92.19 10.00 6 4 16 81.39 8.60 6 4 16 40.50 15.40 -7 -4 -16 -13.10 17.70 -7 -4 -16 0.60 14.00 7 4 16 -2.30 5.00 7 4 16 17.30 6.10 7 4 16 4.00 14.90 1 -5 -16 -26.90 21.30 -1 5 16 6.80 6.40 0 -5 -16 14.90 8.60 0 5 16 14.30 6.60 -1 -5 -16 355.36 24.10 -1 -5 -16 226.38 32.80 1 5 16 305.87 29.10 1 5 16 345.97 18.10 1 5 16 310.27 21.30 -2 -5 -16 51.49 9.70 -2 -5 -16 48.40 16.50 -2 -5 -16 60.69 19.70 2 5 16 67.69 16.00 2 5 16 39.80 4.50 2 5 16 28.80 6.90 -3 -5 -16 254.57 20.70 -3 -5 -16 211.78 29.10 -3 -5 -16 216.38 15.70 -3 -5 -16 193.68 31.80 3 5 16 281.17 27.80 3 5 16 251.27 17.30 3 5 16 234.48 14.30 -4 -5 -16 45.10 17.00 -4 -5 -16 43.70 18.30 -4 -5 -16 53.79 7.10 -4 -5 -16 60.59 10.70 4 5 16 46.00 7.20 4 5 16 38.70 5.20 4 5 16 37.20 15.80 -5 -5 -16 337.47 21.90 -5 -5 -16 321.67 38.30 -5 -5 -16 313.97 26.80 -5 -5 -16 367.76 35.20 5 5 16 345.47 34.30 5 5 16 352.96 22.00 5 5 16 359.76 20.50 -6 -5 -16 47.10 12.60 -6 -5 -16 43.60 7.90 -6 -5 -16 7.40 16.40 -6 -5 -16 31.50 20.00 6 5 16 51.89 6.30 6 5 16 30.50 24.30 6 5 16 37.60 6.80 -7 -5 -16 -0.70 11.70 7 5 16 2.80 5.20 7 5 16 31.20 14.30 7 5 16 1.30 4.60 1 -6 -16 24.40 24.30 -1 6 16 17.20 8.40 0 -6 -16 -8.70 7.60 0 -6 -16 -4.80 16.60 0 6 16 -2.30 6.30 -1 -6 -16 62.59 21.70 -1 -6 -16 73.59 18.70 -1 -6 -16 78.29 12.30 1 6 16 50.79 8.50 1 6 16 47.50 14.70 1 6 16 63.09 5.90 -2 -6 -16 6.00 7.10 -2 -6 -16 0.80 5.80 -2 -6 -16 -1.60 17.70 -2 -6 -16 2.70 15.10 2 6 16 -0.50 5.50 2 6 16 0.20 3.30 2 6 16 13.70 13.50 -3 -6 -16 33.30 6.50 -3 -6 -16 45.80 9.20 -3 -6 -16 53.99 18.70 -3 -6 -16 26.60 18.40 3 6 16 40.50 5.20 3 6 16 53.09 7.60 3 6 16 33.20 14.70 -4 -6 -16 24.90 16.90 -4 -6 -16 36.80 6.80 -4 -6 -16 30.90 9.30 -4 -6 -16 50.09 17.70 4 6 16 25.80 16.30 4 6 16 53.29 6.80 4 6 16 54.79 7.30 -5 -6 -16 49.10 17.80 -5 -6 -16 45.00 10.90 -5 -6 -16 44.80 7.70 -5 -6 -16 38.70 19.20 5 6 16 57.19 7.30 5 6 16 59.49 7.90 -6 -6 -16 421.86 44.20 -6 -6 -16 505.35 35.60 -6 -6 -16 500.05 40.40 -6 -6 -16 487.95 30.80 6 6 16 556.44 29.20 6 6 16 521.35 30.60 6 6 16 536.15 46.70 -7 -6 -16 154.38 23.10 -7 -6 -16 114.99 13.90 -7 -6 -16 152.08 21.00 -7 -6 -16 107.59 24.50 7 6 16 147.59 12.70 7 6 16 193.58 34.00 7 6 16 125.29 11.80 7 6 16 119.89 18.70 0 -7 -16 56.69 18.20 0 -7 -16 31.80 22.20 0 7 16 41.00 8.00 0 7 16 45.80 6.10 -1 -7 -16 209.08 27.90 -1 -7 -16 233.08 34.00 -1 -7 -16 235.58 18.70 1 7 16 228.98 17.60 1 7 16 229.68 13.80 1 7 16 200.58 27.20 -2 -7 -16 35.80 17.80 -2 -7 -16 94.29 12.40 -2 -7 -16 45.30 18.80 2 7 16 50.49 8.20 2 7 16 67.99 18.70 2 7 16 67.79 6.90 -3 -7 -16 82.49 10.30 -3 -7 -16 65.29 18.80 -3 -7 -16 65.99 10.70 -3 -7 -16 77.09 20.00 3 7 16 61.79 8.60 3 7 16 53.69 8.70 3 7 16 80.39 18.10 -4 -7 -16 139.99 13.00 -4 -7 -16 119.09 20.80 -4 -7 -16 169.98 26.40 4 7 16 140.29 10.30 4 7 16 107.69 20.10 4 7 16 131.49 12.20 -5 -7 -16 0.40 15.90 -5 -7 -16 12.30 16.70 -5 -7 -16 -4.90 5.80 5 7 16 7.60 5.70 5 7 16 -13.80 15.00 5 7 16 -2.80 4.20 -6 -7 -16 19.00 11.00 -6 -7 -16 4.10 6.70 -6 -7 -16 0.60 18.70 -6 -7 -16 12.70 15.40 6 7 16 19.20 18.00 6 7 16 17.00 6.10 6 7 16 13.80 5.70 -7 -7 -16 227.88 28.30 -7 -7 -16 145.09 20.00 -7 -7 -16 156.78 27.50 7 7 16 165.68 14.30 7 7 16 170.08 13.50 7 7 16 190.48 27.80 0 -8 -16 2.10 17.20 0 -8 -16 33.30 20.10 0 8 16 2.90 4.00 -1 -8 -16 91.19 12.90 -1 -8 -16 68.69 19.30 -1 -8 -16 48.50 18.90 1 8 16 56.49 9.60 1 8 16 109.79 9.80 1 8 16 94.19 7.80 1 8 16 68.59 16.60 -2 -8 -16 93.39 21.30 -2 -8 -16 118.49 17.80 -2 -8 -16 126.49 21.50 2 8 16 124.49 19.20 2 8 16 104.89 12.40 2 8 16 106.79 12.40 -3 -8 -16 41.10 17.20 -3 -8 -16 49.10 8.70 -3 -8 -16 46.40 7.90 -3 -8 -16 37.60 18.50 3 8 16 48.30 8.40 3 8 16 65.39 7.10 3 8 16 46.00 15.40 -4 -8 -16 274.07 32.20 -4 -8 -16 265.97 37.20 -4 -8 -16 312.07 21.70 -4 -8 -16 311.57 23.10 4 8 16 353.06 22.10 4 8 16 349.37 19.60 4 8 16 345.47 33.10 -5 -8 -16 24.10 7.40 -5 -8 -16 41.60 17.40 -5 -8 -16 29.30 18.60 -5 -8 -16 35.30 9.50 5 8 16 42.50 16.40 5 8 16 31.60 5.60 5 8 16 34.00 7.30 -6 -8 -16 42.30 9.60 -6 -8 -16 16.70 7.70 -6 -8 -16 26.90 15.40 6 8 16 29.50 6.20 6 8 16 31.70 7.00 6 8 16 59.79 18.20 -7 -8 -16 -19.60 19.70 -7 -8 -16 26.00 10.30 -7 -8 -16 24.00 22.20 7 8 16 46.80 21.40 7 8 16 5.90 6.20 7 8 16 14.00 5.50 -1 -9 -16 89.79 30.70 -1 -9 -16 72.59 20.70 1 9 16 98.69 18.30 1 9 16 89.39 10.70 1 9 16 111.59 11.70 -2 -9 -16 -8.80 15.80 -2 -9 -16 19.50 6.50 -2 -9 -16 15.80 18.60 2 9 16 0.70 6.80 2 9 16 0.20 4.30 2 9 16 8.60 14.40 -3 -9 -16 -6.50 18.10 -3 -9 -16 4.10 16.50 -3 -9 -16 4.30 6.80 3 9 16 4.20 4.50 3 9 16 -12.20 6.30 3 9 16 -5.20 13.90 -4 -9 -16 2.80 6.80 -4 -9 -16 3.00 18.10 -4 -9 -16 5.30 19.50 -4 -9 -16 7.50 6.90 4 9 16 11.60 15.00 4 9 16 5.50 6.20 4 9 16 5.60 4.40 -5 -9 -16 13.70 19.90 -5 -9 -16 37.80 8.60 -5 -9 -16 27.10 8.40 5 9 16 17.20 6.60 5 9 16 33.20 5.70 5 9 16 64.89 17.50 -6 -9 -16 18.40 7.90 -6 -9 -16 11.00 8.10 -6 -9 -16 31.60 23.00 6 9 16 17.60 6.20 6 9 16 3.70 6.40 6 9 16 -39.60 16.50 -7 -9 -16 526.65 53.89 7 9 16 677.03 36.40 7 9 16 600.94 35.20 -2 -10 -16 108.99 24.40 2 10 16 177.28 12.60 2 10 16 145.59 14.30 -3 -10 -16 65.89 20.70 3 10 16 42.40 6.40 3 10 16 10.90 15.70 3 10 16 38.40 8.10 -4 -10 -16 69.89 10.20 -4 -10 -16 81.19 22.70 4 10 16 100.09 9.60 4 10 16 43.10 17.20 4 10 16 80.19 10.40 -5 -10 -16 49.00 9.10 -5 -10 -16 28.10 21.70 5 10 16 39.40 7.90 5 10 16 -11.10 15.90 5 10 16 33.60 6.90 -6 -10 -16 41.30 21.30 6 10 16 1.80 6.30 6 10 16 -9.40 5.20 4 11 16 16.00 7.40 -2 -3 -17 3.80 10.00 -3 -3 -17 21.90 12.30 3 3 17 46.20 6.00 -1 -4 -17 136.89 18.40 -2 -4 -17 6.30 10.80 -2 -4 -17 -6.20 21.00 -3 -4 -17 13.80 20.60 -3 -4 -17 17.10 12.90 3 4 17 21.10 4.10 -4 -4 -17 12.70 13.00 -4 -4 -17 -9.40 20.40 4 4 17 17.10 4.30 -1 -5 -17 -1.10 9.80 -1 -5 -17 50.09 23.60 -2 -5 -17 87.89 27.50 -2 -5 -17 114.59 15.10 2 5 17 109.59 8.50 -3 -5 -17 233.98 22.70 3 5 17 230.38 14.10 3 5 17 205.98 17.50 -4 -5 -17 58.49 8.00 -4 -5 -17 57.19 13.40 4 5 17 64.29 8.60 4 5 17 80.49 7.90 -5 -5 -17 150.98 23.70 -5 -5 -17 196.78 15.40 5 5 17 219.38 13.70 5 5 17 181.08 14.90 -1 -6 -17 16.40 9.80 -2 -6 -17 18.30 9.10 2 6 17 8.50 3.40 -3 -6 -17 -27.50 17.70 -3 -6 -17 3.40 9.30 3 6 17 -14.90 6.30 -4 -6 -17 13.50 10.20 -4 -6 -17 -4.60 5.90 -4 -6 -17 -10.30 18.70 4 6 17 -1.60 5.40 4 6 17 8.20 4.50 -5 -6 -17 108.69 16.90 -5 -6 -17 123.99 13.50 5 6 17 130.59 12.00 5 6 17 138.29 10.90 -2 -7 -17 -12.80 8.10 -2 -7 -17 13.70 21.70 2 7 17 -1.00 3.60 -3 -7 -17 208.98 28.60 -3 -7 -17 231.08 21.00 3 7 17 239.48 14.80 -4 -7 -17 22.70 25.20 -4 -7 -17 43.00 8.10 -4 -7 -17 86.09 22.60 -4 -7 -17 47.60 11.40 4 7 17 46.60 7.80 4 7 17 65.89 7.80 -5 -7 -17 20.30 21.50 -5 -7 -17 18.20 10.60 -5 -7 -17 31.50 31.50 -5 -7 -17 10.50 7.00 5 7 17 7.70 5.00 5 7 17 -5.00 5.80 -3 -8 -17 118.79 25.30 -3 -8 -17 97.39 15.00 3 8 17 113.29 9.80 -4 -8 -17 55.49 22.30 -4 -8 -17 99.49 12.90 -4 -8 -17 64.19 13.20 4 8 17 91.99 12.40 4 8 17 76.19 9.00 -5 -8 -17 0.50 7.60 5 8 17 3.70 5.90 5 8 17 -7.80 4.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 85238 _olex2_submission_special_instructions 'No special instructions were received' 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 Co1 Co 0.25791(3) 0.76661(2) 0.39789(2) 0.01010(8) Uani 1 1 d . . . . . Fe1 Fe 0.38781(3) 0.37244(2) 0.37315(2) 0.00972(9) Uani 1 1 d . . . . . Cl1 Cl 0.08848(6) 0.27804(5) 0.98694(4) 0.02379(14) Uani 1 1 d . . . . . O1 O 0.19657(19) 0.40799(16) 0.69758(15) 0.0309(4) Uani 1 1 d . . . . . N1 N 0.38818(17) 0.82997(14) 0.26945(13) 0.0141(4) Uani 1 1 d . . . . . N12 N 0.50754(17) 0.43686(14) 0.25901(12) 0.0128(4) Uani 1 1 d . . . . . N14 N 0.26567(17) 0.40496(14) 0.27938(13) 0.0135(4) Uani 1 1 d . . . . . N9 N 0.47832(17) 0.22364(14) 0.34679(12) 0.0131(4) Uani 1 1 d . . . . . N8 N 0.26537(17) 0.60755(15) 0.40337(13) 0.0148(4) Uani 1 1 d . . . . . N11 N 0.53120(17) 0.41048(15) 0.17142(13) 0.0149(4) Uani 1 1 d . . . . . N16 N 0.57452(17) 0.30503(14) 0.52698(13) 0.0141(4) Uani 1 1 d . . . . . N5 N 0.19569(16) 0.93563(14) 0.40692(13) 0.0127(4) Uani 1 1 d . . . . . N3 N 0.11304(17) 0.94593(14) 0.22875(13) 0.0139(4) Uani 1 1 d . . . . . N6 N 0.16587(17) 0.85230(15) 0.57618(13) 0.0150(4) Uani 1 1 d . . . . . N2 N 0.34099(17) 0.93377(14) 0.20392(13) 0.0141(4) Uani 1 1 d . . . . . N10 N 0.50585(18) 0.21872(15) 0.25040(13) 0.0151(4) Uani 1 1 d . . . . . N13 N 0.31455(18) 0.37982(15) 0.19040(13) 0.0154(4) Uani 1 1 d . . . . . N4 N 0.11302(17) 0.84335(14) 0.29755(13) 0.0137(4) Uani 1 1 d . . . . . O5 O 0.0766(2) 0.39123(15) 0.97792(15) 0.0388(5) Uani 1 1 d . . . . . N7 N 0.16685(17) 0.76001(14) 0.55280(13) 0.0148(4) Uani 1 1 d . . . . . O3 O 0.2041(2) 0.20508(17) 1.03415(15) 0.0516(6) Uani 1 1 d . . . . . O2 O 0.1035(2) 0.26682(18) 0.88868(15) 0.0482(6) Uani 1 1 d . . . . . N15 N 0.2095(2) 0.27624(19) 0.56024(15) 0.0289(5) Uani 1 1 d . . . . . C17 C 0.5257(2) 0.11849(17) 0.40541(16) 0.0154(4) Uani 1 1 d . . . . . H17 H 0.5202 0.0972 0.4765 0.018 Uiso 1 1 calc R U . . . C16 C 0.3070(2) 0.51737(18) 0.39557(15) 0.0130(4) Uani 1 1 d . . . . . C1 C 0.5171(2) 0.79777(18) 0.23693(16) 0.0165(5) Uani 1 1 d . . . . . H1 H 0.5770 0.7278 0.2671 0.020 Uiso 1 1 calc R U . . . C12 C 0.1708(2) 0.95114(18) 0.49677(16) 0.0145(4) Uani 1 1 d . . . . . C2 C 0.5524(2) 0.88094(19) 0.15238(17) 0.0202(5) Uani 1 1 d . . . . . H2 H 0.6378 0.8784 0.1155 0.024 Uiso 1 1 calc R U . . . C20 C 0.5756(2) 0.50800(18) 0.24576(16) 0.0171(5) Uani 1 1 d . . . . . H20 H 0.5773 0.5396 0.2953 0.020 Uiso 1 1 calc R U . . . C25 C 0.1346(2) 0.44615(18) 0.28271(16) 0.0167(5) Uani 1 1 d . . . . . H25 H 0.0755 0.4708 0.3364 0.020 Uiso 1 1 calc R U . . . C3 C 0.4382(2) 0.96637(19) 0.13414(16) 0.0189(5) Uani 1 1 d . . . . . H3 H 0.4288 1.0358 0.0820 0.023 Uiso 1 1 calc R U . . . C23 C 0.2135(2) 0.40551(19) 0.14016(16) 0.0192(5) Uani 1 1 d . . . . . H23 H 0.2210 0.3961 0.0762 0.023 Uiso 1 1 calc R U . . . C26 C 0.2741(2) 0.31240(18) 0.48846(16) 0.0162(5) Uani 1 1 d . . . . . O4 O -0.0265(2) 0.2488(2) 1.04507(18) 0.0611(7) Uani 1 1 d . . . . . C7 C 0.2069(2) 1.00181(18) 0.22653(16) 0.0156(4) Uani 1 1 d . . . . . H7 H 0.1904 1.0752 0.1719 0.019 Uiso 1 1 calc R U . . . C18 C 0.5842(2) 0.04493(18) 0.34673(17) 0.0188(5) Uani 1 1 d . . . . . H18 H 0.6252 -0.0341 0.3690 0.023 Uiso 1 1 calc R U . . . C27 C 0.5045(2) 0.33487(17) 0.46816(15) 0.0128(4) Uani 1 1 d . . . . . C10 C 0.1478(2) 1.14599(19) 0.42603(19) 0.0224(5) Uani 1 1 d . . . . . H10 H 0.1345 1.2182 0.4324 0.027 Uiso 1 1 calc R U . . . C8 C 0.1892(2) 1.02643(17) 0.32493(16) 0.0145(4) Uani 1 1 d . . . . . C13 C 0.1559(2) 0.8303(2) 0.67717(16) 0.0204(5) Uani 1 1 d . . . . . H13 H 0.1535 0.8809 0.7112 0.025 Uiso 1 1 calc R U . . . C15 C 0.1573(2) 0.6818(2) 0.64069(17) 0.0196(5) Uani 1 1 d . . . . . C11 C 0.1482(2) 1.05479(19) 0.51110(18) 0.0207(5) Uani 1 1 d . . . . . H11 H 0.1335 1.0627 0.5765 0.025 Uiso 1 1 calc R U . . . C9 C 0.1668(2) 1.13279(19) 0.33127(18) 0.0202(5) Uani 1 1 d . . . . . H9 H 0.1644 1.1955 0.2725 0.024 Uiso 1 1 calc R U . . . C19 C 0.5696(2) 0.11198(18) 0.24912(17) 0.0179(5) Uani 1 1 d . . . . . H19 H 0.5996 0.0868 0.1909 0.022 Uiso 1 1 calc R U . . . C21 C 0.6438(2) 0.5292(2) 0.14895(17) 0.0221(5) Uani 1 1 d . . . . . H21 H 0.6992 0.5769 0.1198 0.027 Uiso 1 1 calc R U . . . C4 C 0.0172(2) 0.81687(19) 0.27903(17) 0.0178(5) Uani 1 1 d . . . . . H4 H -0.0062 0.7494 0.3149 0.021 Uiso 1 1 calc R U . . . C6 C 0.0187(2) 0.9820(2) 0.16848(16) 0.0195(5) Uani 1 1 d . . . . . H6 H 0.0006 1.0501 0.1150 0.023 Uiso 1 1 calc R U . . . C14 C 0.1498(2) 0.7226(2) 0.72057(17) 0.0237(5) Uani 1 1 d . . . . . H14 H 0.1422 0.6832 0.7903 0.028 Uiso 1 1 calc R U . . . C24 C 0.0976(2) 0.44759(19) 0.19642(17) 0.0213(5) Uani 1 1 d . . . . . H24 H 0.0107 0.4724 0.1798 0.026 Uiso 1 1 calc R U . . . C22 C 0.6133(2) 0.46577(19) 0.10449(17) 0.0205(5) Uani 1 1 d . . . . . H22 H 0.6450 0.4618 0.0377 0.025 Uiso 1 1 calc R U . . . C5 C -0.0451(2) 0.9019(2) 0.19920(18) 0.0227(5) Uani 1 1 d . . . . . H5 H -0.1169 0.9032 0.1723 0.027 Uiso 1 1 calc R U . . . N17 N 0.2840(3) 0.8924(2) -0.00812(19) 0.0511(7) Uani 1 1 d . . . . . C29 C 0.2787(3) 0.8063(2) 0.0440(2) 0.0330(6) Uani 1 1 d . . . . . C28 C 0.2712(3) 0.6957(2) 0.1110(2) 0.0339(6) Uani 1 1 d . . . . . H28A H 0.3477 0.6370 0.0918 0.051 Uiso 1 1 calc R U . . . H28B H 0.1901 0.6837 0.1058 0.051 Uiso 1 1 calc R U . . . H28C H 0.2707 0.6923 0.1804 0.051 Uiso 1 1 calc R U . . . B1 B 0.4639(3) 0.3289(2) 0.16535(18) 0.0164(5) Uani 1 1 d . . . . . H1A H 0.4877 0.3155 0.0980 0.020 Uiso 1 1 calc R U . . . H15 H 0.160(2) 0.610(2) 0.6407(18) 0.021(6) Uiso 1 1 d . . . . . H1B H 0.166(4) 0.366(3) 0.761(3) 0.066(11) Uiso 1 1 d . . . . . H1C H 0.199(4) 0.372(3) 0.654(3) 0.067(12) Uiso 1 1 d . . . . . 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 Co1 0.01228(15) 0.00846(15) 0.00995(15) -0.00340(11) -0.00228(11) -0.00232(11) Fe1 0.01276(16) 0.00856(15) 0.00873(15) -0.00192(11) -0.00317(11) -0.00367(12) Cl1 0.0325(3) 0.0176(3) 0.0187(3) -0.0044(2) 0.0000(2) -0.0076(2) O1 0.0362(11) 0.0304(10) 0.0291(10) -0.0150(9) -0.0031(8) -0.0079(8) N1 0.0149(9) 0.0113(9) 0.0148(9) -0.0025(7) -0.0043(7) -0.0023(7) N12 0.0160(9) 0.0116(9) 0.0107(9) -0.0024(7) -0.0030(7) -0.0041(7) N14 0.0176(9) 0.0128(9) 0.0121(9) -0.0036(7) -0.0044(7) -0.0052(7) N9 0.0173(9) 0.0123(9) 0.0104(9) -0.0029(7) -0.0023(7) -0.0054(7) N8 0.0175(9) 0.0128(10) 0.0152(9) -0.0040(7) -0.0052(7) -0.0039(8) N11 0.0192(10) 0.0153(9) 0.0100(9) -0.0023(7) -0.0022(7) -0.0062(8) N16 0.0155(9) 0.0137(9) 0.0133(9) -0.0032(7) -0.0036(8) -0.0040(7) N5 0.0105(9) 0.0114(9) 0.0171(9) -0.0058(7) -0.0035(7) -0.0013(7) N3 0.0143(9) 0.0140(9) 0.0120(9) -0.0020(7) -0.0038(7) -0.0027(7) N6 0.0143(9) 0.0176(10) 0.0154(9) -0.0100(7) -0.0019(7) -0.0022(7) N2 0.0142(9) 0.0117(9) 0.0140(9) -0.0006(7) -0.0027(7) -0.0036(7) N10 0.0211(10) 0.0150(9) 0.0108(9) -0.0050(7) -0.0009(7) -0.0068(8) N13 0.0232(10) 0.0149(9) 0.0108(9) -0.0022(7) -0.0054(8) -0.0082(8) N4 0.0136(9) 0.0144(9) 0.0135(9) -0.0050(7) -0.0006(7) -0.0044(7) O5 0.0588(13) 0.0213(9) 0.0449(11) -0.0058(8) -0.0350(10) -0.0071(9) N7 0.0150(9) 0.0144(9) 0.0143(9) -0.0057(7) -0.0019(7) -0.0020(7) O3 0.0521(13) 0.0354(12) 0.0327(11) 0.0067(9) -0.0077(10) 0.0120(10) O2 0.0775(16) 0.0437(12) 0.0298(11) -0.0190(9) -0.0004(10) -0.0220(11) N15 0.0348(12) 0.0416(13) 0.0203(11) -0.0124(10) 0.0057(10) -0.0261(11) C17 0.0170(11) 0.0125(11) 0.0152(11) -0.0005(9) -0.0041(9) -0.0051(9) C16 0.0144(10) 0.0157(12) 0.0095(10) -0.0007(8) -0.0047(8) -0.0059(9) C1 0.0136(11) 0.0149(11) 0.0203(11) -0.0072(9) -0.0027(9) -0.0012(9) C12 0.0082(10) 0.0169(11) 0.0206(11) -0.0098(9) -0.0047(8) -0.0001(8) C2 0.0164(11) 0.0239(12) 0.0198(12) -0.0076(10) 0.0029(9) -0.0076(10) C20 0.0230(12) 0.0139(11) 0.0169(11) -0.0021(9) -0.0051(9) -0.0093(9) C25 0.0169(11) 0.0139(11) 0.0179(11) -0.0008(9) -0.0051(9) -0.0051(9) C3 0.0223(12) 0.0189(12) 0.0134(11) -0.0005(9) 0.0008(9) -0.0102(10) C23 0.0291(13) 0.0198(12) 0.0127(11) 0.0021(9) -0.0100(10) -0.0141(10) C26 0.0183(11) 0.0164(11) 0.0194(12) -0.0081(9) -0.0061(10) -0.0063(9) O4 0.0561(15) 0.0679(16) 0.0596(15) -0.0215(12) 0.0244(12) -0.0376(13) C7 0.0147(11) 0.0120(10) 0.0167(11) 0.0008(8) -0.0038(9) -0.0040(9) C18 0.0222(12) 0.0107(11) 0.0212(12) -0.0039(9) -0.0005(9) -0.0047(9) C27 0.0150(11) 0.0110(10) 0.0124(10) -0.0037(8) 0.0001(9) -0.0052(8) C10 0.0154(11) 0.0152(11) 0.0430(15) -0.0152(11) -0.0101(10) -0.0014(9) C8 0.0085(10) 0.0126(11) 0.0215(11) -0.0040(9) -0.0027(9) -0.0026(8) C13 0.0151(11) 0.0313(13) 0.0162(11) -0.0134(10) -0.0020(9) -0.0019(10) C15 0.0148(11) 0.0204(12) 0.0183(12) -0.0022(9) -0.0010(9) -0.0034(9) C11 0.0153(11) 0.0217(12) 0.0311(13) -0.0166(10) -0.0079(10) -0.0004(9) C9 0.0143(11) 0.0136(11) 0.0329(13) -0.0043(10) -0.0075(10) -0.0042(9) C19 0.0206(12) 0.0151(11) 0.0207(12) -0.0106(9) 0.0032(9) -0.0070(9) C21 0.0240(13) 0.0224(12) 0.0196(12) 0.0006(9) -0.0012(10) -0.0143(10) C4 0.0141(11) 0.0221(12) 0.0218(12) -0.0129(9) 0.0002(9) -0.0061(9) C6 0.0160(11) 0.0246(12) 0.0158(11) -0.0079(9) -0.0066(9) 0.0015(9) C14 0.0158(12) 0.0341(14) 0.0137(11) -0.0058(10) -0.0009(9) -0.0007(10) C24 0.0224(12) 0.0206(12) 0.0218(12) 0.0019(9) -0.0124(10) -0.0091(10) C22 0.0246(12) 0.0225(12) 0.0122(11) -0.0016(9) 0.0006(9) -0.0101(10) C5 0.0172(12) 0.0321(14) 0.0252(12) -0.0161(11) -0.0076(10) -0.0037(10) N17 0.071(2) 0.0437(16) 0.0348(14) -0.0193(13) 0.0173(13) -0.0216(14) C29 0.0355(15) 0.0389(17) 0.0264(14) -0.0214(13) 0.0075(11) -0.0093(13) C28 0.0370(15) 0.0323(15) 0.0273(14) -0.0120(11) 0.0006(12) -0.0044(12) B1 0.0252(14) 0.0151(12) 0.0112(12) -0.0047(10) -0.0034(10) -0.0072(10) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 N1 Co1 N7 148.27(7) . . ? N8 Co1 N1 109.22(7) . . ? N8 Co1 N16 89.10(7) . 2_666 ? N8 Co1 N5 164.62(7) . . ? N8 Co1 N4 91.74(7) . . ? N8 Co1 N7 97.85(7) . . ? N16 Co1 N1 85.17(7) 2_666 . ? N16 Co1 N5 101.05(7) 2_666 . ? N16 Co1 N4 169.63(7) 2_666 . ? N16 Co1 N7 78.88(7) 2_666 . ? N5 Co1 N1 83.35(7) . . ? N5 Co1 N7 73.18(7) . . ? N4 Co1 N1 84.80(7) . . ? N4 Co1 N5 80.36(7) . . ? N4 Co1 N7 111.21(7) . . ? N12 Fe1 N9 88.15(7) . . ? N14 Fe1 N12 88.99(7) . . ? N14 Fe1 N9 88.58(7) . . ? C16 Fe1 N12 89.68(8) . . ? C16 Fe1 N14 92.21(8) . . ? C16 Fe1 N9 177.68(8) . . ? C16 Fe1 C26 88.69(9) . . ? C26 Fe1 N12 177.16(8) . . ? C26 Fe1 N14 93.40(8) . . ? C26 Fe1 N9 93.44(8) . . ? C27 Fe1 N12 93.17(8) . . ? C27 Fe1 N14 177.43(8) . . ? C27 Fe1 N9 90.10(8) . . ? C27 Fe1 C16 89.21(9) . . ? C27 Fe1 C26 84.48(9) . . ? O5 Cl1 O3 108.32(13) . . ? O5 Cl1 O2 109.17(12) . . ? O5 Cl1 O4 110.33(14) . . ? O2 Cl1 O3 109.49(13) . . ? O4 Cl1 O3 110.53(14) . . ? O4 Cl1 O2 108.98(15) . . ? H1B O1 H1C 106(3) . . ? N2 N1 Co1 119.08(13) . . ? C1 N1 Co1 135.90(14) . . ? C1 N1 N2 104.70(17) . . ? N11 N12 Fe1 119.76(13) . . ? C20 N12 Fe1 132.96(15) . . ? C20 N12 N11 107.27(17) . . ? N13 N14 Fe1 119.15(13) . . ? C25 N14 Fe1 133.81(15) . . ? C25 N14 N13 107.01(17) . . ? N10 N9 Fe1 119.24(13) . . ? C17 N9 Fe1 133.85(15) . . ? C17 N9 N10 106.89(17) . . ? C16 N8 Co1 160.12(17) . . ? N12 N11 B1 118.43(16) . . ? C22 N11 N12 108.97(17) . . ? C22 N11 B1 132.59(18) . . ? C27 N16 Co1 163.59(17) . 2_666 ? C12 N5 Co1 118.51(14) . . ? C12 N5 C8 118.54(18) . . ? C8 N5 Co1 122.79(14) . . ? N4 N3 C7 120.53(16) . . ? C6 N3 N4 111.31(18) . . ? C6 N3 C7 128.16(18) . . ? N7 N6 C12 117.97(17) . . ? C13 N6 N7 110.81(18) . . ? C13 N6 C12 131.18(19) . . ? N1 N2 C7 119.25(17) . . ? C3 N2 N1 111.59(17) . . ? C3 N2 C7 128.01(18) . . ? N9 N10 B1 118.51(17) . . ? C19 N10 N9 109.65(17) . . ? C19 N10 B1 131.83(18) . . ? N14 N13 B1 119.26(17) . . ? C23 N13 N14 108.84(18) . . ? C23 N13 B1 131.89(19) . . ? N3 N4 Co1 118.13(13) . . ? C4 N4 Co1 136.80(15) . . ? C4 N4 N3 105.03(17) . . ? N6 N7 Co1 111.10(12) . . ? C15 N7 Co1 137.74(15) . . ? C15 N7 N6 105.07(18) . . ? N9 C17 H17 125.0 . . ? N9 C17 C18 109.95(19) . . ? C18 C17 H17 125.0 . . ? N8 C16 Fe1 174.80(19) . . ? N1 C1 H1 124.5 . . ? N1 C1 C2 111.01(19) . . ? C2 C1 H1 124.5 . . ? N5 C12 N6 113.07(18) . . ? N5 C12 C11 123.5(2) . . ? C11 C12 N6 123.4(2) . . ? C1 C2 H2 127.3 . . ? C3 C2 C1 105.46(19) . . ? C3 C2 H2 127.3 . . ? N12 C20 H20 124.9 . . ? N12 C20 C21 110.1(2) . . ? C21 C20 H20 124.9 . . ? N14 C25 H25 125.0 . . ? N14 C25 C24 110.1(2) . . ? C24 C25 H25 125.0 . . ? N2 C3 C2 107.22(19) . . ? N2 C3 H3 126.4 . . ? C2 C3 H3 126.4 . . ? N13 C23 H23 125.5 . . ? N13 C23 C24 108.9(2) . . ? C24 C23 H23 125.5 . . ? N15 C26 Fe1 177.00(19) . . ? N3 C7 H7 108.2 . . ? N3 C7 C8 111.03(17) . . ? N2 C7 N3 110.49(17) . . ? N2 C7 H7 108.2 . . ? N2 C7 C8 110.53(17) . . ? C8 C7 H7 108.2 . . ? C17 C18 H18 127.5 . . ? C19 C18 C17 105.03(19) . . ? C19 C18 H18 127.5 . . ? N16 C27 Fe1 175.48(18) . . ? C11 C10 H10 119.8 . . ? C11 C10 C9 120.4(2) . . ? C9 C10 H10 119.8 . . ? N5 C8 C7 114.66(18) . . ? N5 C8 C9 122.2(2) . . ? C9 C8 C7 123.11(19) . . ? N6 C13 H13 126.3 . . ? N6 C13 C14 107.5(2) . . ? C14 C13 H13 126.3 . . ? N7 C15 C14 111.0(2) . . ? N7 C15 H15 118.3(15) . . ? C14 C15 H15 130.6(15) . . ? C12 C11 H11 121.5 . . ? C10 C11 C12 117.0(2) . . ? C10 C11 H11 121.5 . . ? C10 C9 H9 121.0 . . ? C8 C9 C10 118.1(2) . . ? C8 C9 H9 121.0 . . ? N10 C19 C18 108.48(19) . . ? N10 C19 H19 125.8 . . ? C18 C19 H19 125.8 . . ? C20 C21 H21 127.6 . . ? C22 C21 C20 104.9(2) . . ? C22 C21 H21 127.6 . . ? N4 C4 H4 124.5 . . ? N4 C4 C5 110.9(2) . . ? C5 C4 H4 124.5 . . ? N3 C6 H6 126.5 . . ? N3 C6 C5 106.9(2) . . ? C5 C6 H6 126.5 . . ? C13 C14 C15 105.6(2) . . ? C13 C14 H14 127.2 . . ? C15 C14 H14 127.2 . . ? C25 C24 H24 127.4 . . ? C23 C24 C25 105.2(2) . . ? C23 C24 H24 127.4 . . ? N11 C22 C21 108.8(2) . . ? N11 C22 H22 125.6 . . ? C21 C22 H22 125.6 . . ? C4 C5 H5 127.1 . . ? C6 C5 C4 105.8(2) . . ? C6 C5 H5 127.1 . . ? N17 C29 C28 179.7(3) . . ? C29 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? C29 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N11 B1 H1A 111.9 . . ? N10 B1 N11 106.82(17) . . ? N10 B1 H1A 111.9 . . ? N13 B1 N11 107.30(17) . . ? N13 B1 N10 106.82(17) . . ? N13 B1 H1A 111.9 . . ? 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 Co1 N1 2.1456(18) . ? Co1 N8 2.0545(18) . ? Co1 N16 2.1071(18) 2_666 ? Co1 N5 2.1402(17) . ? Co1 N4 2.1366(18) . ? Co1 N7 2.1874(18) . ? Fe1 N12 1.9704(17) . ? Fe1 N14 1.9617(17) . ? Fe1 N9 1.9936(18) . ? Fe1 C16 1.916(2) . ? Fe1 C26 1.919(2) . ? Fe1 C27 1.913(2) . ? Cl1 O5 1.4203(18) . ? Cl1 O3 1.444(2) . ? Cl1 O2 1.434(2) . ? Cl1 O4 1.426(2) . ? O1 H1B 0.94(4) . ? O1 H1C 0.90(4) . ? N1 N2 1.366(2) . ? N1 C1 1.335(3) . ? N12 N11 1.363(2) . ? N12 C20 1.335(3) . ? N14 N13 1.367(2) . ? N14 C25 1.337(3) . ? N9 N10 1.362(2) . ? N9 C17 1.339(3) . ? N8 C16 1.154(3) . ? N11 C22 1.346(3) . ? N11 B1 1.543(3) . ? N16 Co1 2.1072(18) 2_666 ? N16 C27 1.151(3) . ? N5 C12 1.325(3) . ? N5 C8 1.349(3) . ? N3 N4 1.369(2) . ? N3 C7 1.453(3) . ? N3 C6 1.356(3) . ? N6 N7 1.374(2) . ? N6 C12 1.408(3) . ? N6 C13 1.358(3) . ? N2 C3 1.349(3) . ? N2 C7 1.452(3) . ? N10 C19 1.342(3) . ? N10 B1 1.541(3) . ? N13 C23 1.346(3) . ? N13 B1 1.536(3) . ? N4 C4 1.325(3) . ? N7 C15 1.329(3) . ? N15 C26 1.151(3) . ? C17 H17 0.9500 . ? C17 C18 1.394(3) . ? C1 H1 0.9500 . ? C1 C2 1.401(3) . ? C12 C11 1.387(3) . ? C2 H2 0.9500 . ? C2 C3 1.365(3) . ? C20 H20 0.9500 . ? C20 C21 1.390(3) . ? C25 H25 0.9500 . ? C25 C24 1.387(3) . ? C3 H3 0.9500 . ? C23 H23 0.9500 . ? C23 C24 1.374(3) . ? C7 H7 1.0000 . ? C7 C8 1.512(3) . ? C18 H18 0.9500 . ? C18 C19 1.381(3) . ? C10 H10 0.9500 . ? C10 C11 1.382(3) . ? C10 C9 1.389(3) . ? C8 C9 1.375(3) . ? C13 H13 0.9500 . ? C13 C14 1.359(3) . ? C15 C14 1.406(3) . ? C15 H15 0.94(3) . ? C11 H11 0.9500 . ? C9 H9 0.9500 . ? C19 H19 0.9500 . ? C21 H21 0.9500 . ? C21 C22 1.381(3) . ? C4 H4 0.9500 . ? C4 C5 1.405(3) . ? C6 H6 0.9500 . ? C6 C5 1.360(3) . ? C14 H14 0.9500 . ? C24 H24 0.9500 . ? C22 H22 0.9500 . ? C5 H5 0.9500 . ? N17 C29 1.135(4) . ? C29 C28 1.459(4) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? B1 H1A 1.0000 . ? 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 Co1 N1 N2 C3 173.03(14) . . . . ? Co1 N1 N2 C7 4.3(2) . . . . ? Co1 N1 C1 C2 -172.11(16) . . . . ? Co1 N5 C12 N6 -11.2(2) . . . . ? Co1 N5 C12 C11 170.58(16) . . . . ? Co1 N5 C8 C7 9.8(2) . . . . ? Co1 N5 C8 C9 -170.83(15) . . . . ? Co1 N4 C4 C5 -177.97(16) . . . . ? Co1 N7 C15 C14 148.40(18) . . . . ? Fe1 N12 N11 C22 178.83(14) . . . . ? Fe1 N12 N11 B1 -0.8(2) . . . . ? Fe1 N12 C20 C21 -178.53(16) . . . . ? Fe1 N14 N13 C23 177.94(13) . . . . ? Fe1 N14 N13 B1 -1.1(2) . . . . ? Fe1 N14 C25 C24 -177.38(15) . . . . ? Fe1 N9 N10 C19 178.37(14) . . . . ? Fe1 N9 N10 B1 -0.8(2) . . . . ? Fe1 N9 C17 C18 -178.14(15) . . . . ? N1 N2 C3 C2 1.4(2) . . . . ? N1 N2 C7 N3 -63.3(2) . . . . ? N1 N2 C7 C8 60.0(2) . . . . ? N1 C1 C2 C3 -0.1(3) . . . . ? N12 N11 C22 C21 0.0(2) . . . . ? N12 N11 B1 N10 -57.4(2) . . . . ? N12 N11 B1 N13 56.8(2) . . . . ? N12 C20 C21 C22 -0.3(3) . . . . ? N14 N13 C23 C24 -0.1(2) . . . . ? N14 N13 B1 N11 -56.0(2) . . . . ? N14 N13 B1 N10 58.3(2) . . . . ? N14 C25 C24 C23 -0.3(2) . . . . ? N9 N10 C19 C18 0.1(2) . . . . ? N9 N10 B1 N11 58.1(2) . . . . ? N9 N10 B1 N13 -56.5(2) . . . . ? N9 C17 C18 C19 0.1(2) . . . . ? N11 N12 C20 C21 0.4(2) . . . . ? N5 C12 C11 C10 2.1(3) . . . . ? N5 C8 C9 C10 -1.3(3) . . . . ? N3 N4 C4 C5 -0.4(2) . . . . ? N3 C7 C8 N5 55.1(2) . . . . ? N3 C7 C8 C9 -124.2(2) . . . . ? N3 C6 C5 C4 -0.8(2) . . . . ? N6 N7 C15 C14 0.1(2) . . . . ? N6 C12 C11 C10 -175.90(19) . . . . ? N6 C13 C14 C15 0.2(2) . . . . ? N2 N1 C1 C2 0.9(2) . . . . ? N2 C7 C8 N5 -67.9(2) . . . . ? N2 C7 C8 C9 112.8(2) . . . . ? N10 N9 C17 C18 0.0(2) . . . . ? N13 N14 C25 C24 0.2(2) . . . . ? N13 C23 C24 C25 0.2(2) . . . . ? N4 N3 C7 N2 62.2(2) . . . . ? N4 N3 C7 C8 -60.9(2) . . . . ? N4 N3 C6 C5 0.6(2) . . . . ? N4 C4 C5 C6 0.7(3) . . . . ? N7 N6 C12 N5 -9.5(3) . . . . ? N7 N6 C12 C11 168.72(19) . . . . ? N7 N6 C13 C14 -0.2(2) . . . . ? N7 C15 C14 C13 -0.2(3) . . . . ? C17 N9 N10 C19 -0.1(2) . . . . ? C17 N9 N10 B1 -179.25(18) . . . . ? C17 C18 C19 N10 -0.2(2) . . . . ? C1 N1 N2 C3 -1.4(2) . . . . ? C1 N1 N2 C7 -170.13(18) . . . . ? C1 C2 C3 N2 -0.7(3) . . . . ? C12 N5 C8 C7 -174.72(18) . . . . ? C12 N5 C8 C9 4.6(3) . . . . ? C12 N6 N7 Co1 24.2(2) . . . . ? C12 N6 N7 C15 -178.08(18) . . . . ? C12 N6 C13 C14 177.6(2) . . . . ? C20 N12 N11 C22 -0.2(2) . . . . ? C20 N12 N11 B1 -179.86(18) . . . . ? C20 C21 C22 N11 0.2(3) . . . . ? C25 N14 N13 C23 -0.1(2) . . . . ? C25 N14 N13 B1 -179.19(18) . . . . ? C3 N2 C7 N3 130.1(2) . . . . ? C3 N2 C7 C8 -106.6(2) . . . . ? C23 N13 B1 N11 125.2(2) . . . . ? C23 N13 B1 N10 -120.5(2) . . . . ? C7 N3 N4 Co1 -1.7(2) . . . . ? C7 N3 N4 C4 -179.86(18) . . . . ? C7 N3 C6 C5 -179.7(2) . . . . ? C7 N2 C3 C2 168.9(2) . . . . ? C7 C8 C9 C10 177.96(19) . . . . ? C8 N5 C12 N6 173.16(17) . . . . ? C8 N5 C12 C11 -5.1(3) . . . . ? C13 N6 N7 Co1 -157.71(14) . . . . ? C13 N6 N7 C15 0.0(2) . . . . ? C13 N6 C12 N5 172.9(2) . . . . ? C13 N6 C12 C11 -8.9(3) . . . . ? C11 C10 C9 C8 -1.7(3) . . . . ? C9 C10 C11 C12 1.3(3) . . . . ? C19 N10 B1 N11 -120.9(2) . . . . ? C19 N10 B1 N13 124.5(2) . . . . ? C6 N3 N4 Co1 177.99(14) . . . . ? C6 N3 N4 C4 -0.2(2) . . . . ? C6 N3 C7 N2 -117.5(2) . . . . ? C6 N3 C7 C8 119.5(2) . . . . ? C22 N11 B1 N10 123.1(2) . . . . ? C22 N11 B1 N13 -122.7(2) . . . . ? B1 N11 C22 C21 179.6(2) . . . . ? B1 N10 C19 C18 179.2(2) . . . . ? B1 N13 C23 C24 178.8(2) . . . . ?