#------------------------------------------------------------------------------ #$Date: 2024-12-07 01:28:20 +0200 (Sat, 07 Dec 2024) $ #$Revision: 296727 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249672.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_7249672 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 'C27 H23 B Co Fe N16, B F4, 2(C H4 O)' _chemical_formula_sum 'C29 H31 B2 Co F4 Fe N16 O2' _chemical_formula_weight 848.10 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-09-22 _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 90 _cell_angle_beta 106.52 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.1471(8) _cell_length_b 26.0291(14) _cell_length_c 12.1470(8) _cell_measurement_reflns_used 7738 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 53.81 _cell_measurement_theta_min 2.95 _cell_volume 3682.1(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.987 _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 GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0828 _diffrn_reflns_av_unetI/netI 0.0840 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 22017 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.964 _diffrn_reflns_theta_min 2.954 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 3.57 _diffrn_source_power 0.24947159999999996 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.88 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.074 _exptl_absorpt_correction_T_max 0.7506 _exptl_absorpt_correction_T_min 0.5500 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1248 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.7327. 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 1.530 _exptl_crystal_description plate _exptl_crystal_F_000 1728 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.337 _refine_diff_density_min -0.882 _refine_diff_density_rms 0.115 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 498 _refine_ls_number_reflns 6682 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.1083 _refine_ls_R_factor_gt 0.0826 _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^)+(0.0721P)^2^+26.4093P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2033 _refine_ls_wR_factor_ref 0.2145 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4894 _reflns_number_total 6682 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01049c2.cif _cod_data_source_block 1_CCDC1 _cod_original_cell_volume 3682.2(4) _cod_database_code 7249672 _shelx_shelxl_version_number 2017/1 _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 0.786 _shelx_estimated_absorpt_t_min 0.415 _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, All O(H) groups 2.a Riding coordinates: O2(H2A), O1(H1B) 2.b Ternary CH refined with riding coordinates: C9(H9), B1(H1A) 2.c Aromatic/amide H refined with riding coordinates: C15(H15), C14(H14), C24(H24), C6(H6), C27(H27), C26(H26), C23(H23), C5(H5), C11(H11), C22(H22), C12(H12), C13(H13), C25(H25), C20(H20), C10(H10), C7(H7), C1(H1), C3(H3), C21(H21), C2(H2), C19(H19) 2.d Idealised Me refined as rotating group: C29(H29A,H29B,H29C), C28(H28A,H28B,H28C) ; _shelx_res_file ; TITL 1_a.res in P2(1)/c 1.res created by SHELXL-2017/1 at 15:23:32 on 22-Sep-2023 REM Old TITL 1 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.178, Rweak 0.016, Alpha 0.081 REM 0.255 for 174 systematic absences, Orientation as input REM Formula found by SHELXT: C40 N13 O Fe Co CELL 1.34139 12.1471 26.0291 12.147 90 106.516 90 ZERR 4 0.0008 0.0014 0.0008 0 0 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B Co F Fe N O DISP B 0.007 0.0029 26.6 DISP C 0.0137 0.0067 57.1 DISP Co -0.6628 2.9049 22109.5 DISP F 0.0583 0.04 317.7 DISP Fe -0.2673 2.555 19450.3 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 UNIT 116 124 8 4 16 4 64 8 L.S. 4 PLAN 5 SIZE 0.21 0.18 0.05 TEMP -173.15 CONF list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.072100 26.409300 FVAR 0.32137 CO1 4 0.579636 0.828186 0.805905 11.00000 0.02671 0.01169 = 0.03104 0.00041 0.00740 -0.00206 FE1 6 0.434559 0.653165 0.869251 11.00000 0.02692 0.01210 = 0.03363 0.00085 0.00713 -0.00137 N5 7 0.648621 0.830145 0.989606 11.00000 0.02744 0.02118 = 0.02834 -0.00362 0.00860 -0.00244 F4 5 0.200294 0.477973 0.310018 11.00000 0.07147 0.06072 = 0.10108 0.02798 0.05203 0.03536 N1 7 0.395462 0.839782 0.756031 11.00000 0.02937 0.02152 = 0.02873 0.00145 0.00914 -0.00364 N2 7 0.366901 0.890865 0.733611 11.00000 0.02928 0.02514 = 0.03994 0.00740 0.01371 0.00264 N3 7 0.551557 0.907051 0.834938 11.00000 0.03123 0.01620 = 0.03832 0.00245 0.01018 0.00021 N4 7 0.720743 0.869826 1.036834 11.00000 0.03568 0.01877 = 0.02816 -0.00024 0.00712 -0.00387 N8 7 0.552490 0.750890 0.819904 11.00000 0.03006 0.02028 = 0.03668 0.00229 0.00493 -0.00256 N7 7 0.748395 0.849978 0.809819 11.00000 0.02967 0.02848 = 0.02911 0.00027 0.01206 -0.00812 N6 7 0.801883 0.887561 0.883200 11.00000 0.03389 0.02254 = 0.03413 -0.00424 0.01072 -0.00872 N16 7 0.361164 0.642000 0.705686 11.00000 0.03316 0.01830 = 0.04254 0.00416 0.00615 -0.00440 N9 7 0.546774 0.672148 1.126696 11.00000 0.03167 0.01933 = 0.03753 -0.00237 0.00898 0.00109 N13 7 0.296907 0.691382 0.876441 11.00000 0.03405 0.01819 = 0.04716 0.00335 0.00703 -0.00404 N11 7 0.360000 0.589757 0.902159 11.00000 0.02867 0.01720 = 0.04566 -0.00092 0.00877 -0.00008 N15 7 0.248928 0.627274 0.668212 11.00000 0.03327 0.02308 = 0.04241 -0.00280 0.00013 -0.00509 O2 8 0.886884 0.622340 0.921781 11.00000 0.03639 0.06638 = 0.06710 0.01703 0.00718 -0.00200 AFIX 3 H2A 2 0.815284 0.609990 0.905091 11.00000 -1.50000 AFIX 0 N14 7 0.190696 0.671685 0.824112 11.00000 0.02482 0.02579 = 0.05614 0.00129 0.00674 -0.00168 N10 7 0.651535 0.594803 0.864401 11.00000 0.03764 0.01843 = 0.04835 0.00222 0.01784 -0.00035 N12 7 0.248705 0.580088 0.844926 11.00000 0.02759 0.01962 = 0.05774 -0.00149 0.00817 -0.00410 F3 5 0.032191 0.517648 0.218245 11.00000 0.07332 0.12580 = 0.08597 0.00119 -0.01004 0.01525 O1 8 0.942420 0.707982 1.056093 11.00000 0.06755 0.06970 = 0.06547 0.01963 0.01363 0.00314 AFIX 3 H1B 2 0.934690 0.679772 1.011493 11.00000 -1.50000 AFIX 0 C17 1 0.506408 0.665256 1.029715 11.00000 0.02316 0.01159 = 0.04206 -0.00081 0.00884 0.00336 C16 1 0.508466 0.713547 0.837954 11.00000 0.02875 0.01518 = 0.02678 0.00304 0.00822 0.00169 C18 1 0.569858 0.616065 0.864911 11.00000 0.03297 0.01102 = 0.02792 -0.00001 0.01216 -0.00118 C8 1 0.636180 0.937678 0.897955 11.00000 0.04526 0.01579 = 0.03617 -0.00155 0.01646 -0.00439 C15 1 0.655483 0.798049 1.077356 11.00000 0.03353 0.01739 = 0.03323 0.00396 0.01195 -0.00032 AFIX 43 H15 2 0.614632 0.766561 1.071211 11.00000 -1.20000 AFIX 0 C14 1 0.730048 0.816631 1.178787 11.00000 0.03258 0.02618 = 0.02871 0.00666 0.00778 0.00007 AFIX 43 H14 2 0.748198 0.801128 1.252578 11.00000 -1.20000 AFIX 0 C4 1 0.450413 0.927272 0.784481 11.00000 0.03450 0.02495 = 0.03747 0.00560 0.01486 -0.00097 C24 1 0.398807 0.644773 0.609445 11.00000 0.04085 0.01514 = 0.04084 0.00117 0.00660 -0.00245 AFIX 43 H24 2 0.474052 0.654310 0.608595 11.00000 -1.20000 AFIX 0 C6 1 0.517270 1.010531 0.844173 11.00000 0.06768 0.01569 = 0.04438 0.00153 0.01496 0.00406 AFIX 43 H6 2 0.506628 1.046696 0.843801 11.00000 -1.20000 AFIX 0 C27 1 0.398110 0.549049 0.971747 11.00000 0.03953 0.01520 = 0.04653 0.00276 0.01393 0.00062 AFIX 43 H27 2 0.473262 0.545400 1.022505 11.00000 -1.20000 AFIX 0 C9 1 0.744535 0.909945 0.962160 11.00000 0.03850 0.01637 = 0.03171 -0.00097 0.01166 -0.00586 AFIX 13 H9 2 0.797776 0.935522 1.011469 11.00000 -1.20000 AFIX 0 C26 1 0.310480 0.513607 0.957355 11.00000 0.04443 0.01492 = 0.05985 0.00937 0.02364 -0.00143 AFIX 43 H26 2 0.314126 0.481342 0.994780 11.00000 -1.20000 AFIX 0 C23 1 0.311161 0.631674 0.514919 11.00000 0.05746 0.02495 = 0.02956 0.00037 0.00396 -0.00243 AFIX 43 H23 2 0.314010 0.630051 0.437646 11.00000 -1.20000 AFIX 0 C5 1 0.428856 0.980012 0.784061 11.00000 0.05036 0.02444 = 0.05040 0.00600 0.01850 0.01032 AFIX 43 H5 2 0.356303 0.994004 0.743968 11.00000 -1.20000 AFIX 0 C11 1 0.917505 0.870853 0.779096 11.00000 0.02785 0.05320 = 0.05112 0.00470 0.01776 -0.00362 AFIX 43 H11 2 0.980637 0.871156 0.747520 11.00000 -1.20000 AFIX 0 C22 1 0.217682 0.621290 0.554773 11.00000 0.04309 0.02309 = 0.04774 -0.00620 -0.00180 -0.00118 AFIX 43 H22 2 0.143487 0.611510 0.508833 11.00000 -1.20000 AFIX 0 C12 1 0.819554 0.839664 0.746153 11.00000 0.03645 0.04370 = 0.03384 -0.00317 0.01452 -0.00200 AFIX 43 H12 2 0.805506 0.814643 0.686837 11.00000 -1.20000 AFIX 0 C13 1 0.771814 0.862085 1.149669 11.00000 0.03277 0.02995 = 0.03218 -0.00609 0.00712 -0.00449 AFIX 43 H13 2 0.826382 0.883965 1.199551 11.00000 -1.20000 AFIX 0 C25 1 0.217834 0.534202 0.878760 11.00000 0.03634 0.02401 = 0.06154 -0.00078 0.02017 -0.01045 AFIX 43 H25 2 0.144014 0.518889 0.852233 11.00000 -1.20000 AFIX 0 C20 1 0.280286 0.735945 0.926459 11.00000 0.03829 0.02161 = 0.05298 -0.00145 0.01541 0.00403 AFIX 43 H20 2 0.339750 0.757575 0.970162 11.00000 -1.20000 AFIX 0 C10 1 0.902690 0.900975 0.867037 11.00000 0.03115 0.03764 = 0.04763 0.00082 0.00702 -0.00943 AFIX 43 H10 2 0.954129 0.926413 0.908363 11.00000 -1.20000 AFIX 0 C7 1 0.620480 0.990281 0.904718 11.00000 0.05861 0.01757 = 0.04177 -0.00349 0.01365 -0.00413 AFIX 43 H7 2 0.679712 1.011555 0.950075 11.00000 -1.20000 AFIX 0 C1 1 0.301287 0.814314 0.702608 11.00000 0.03861 0.02701 = 0.04175 -0.00213 0.01345 -0.00500 AFIX 43 H1 2 0.295777 0.777900 0.701106 11.00000 -1.20000 AFIX 0 C3 1 0.256802 0.895674 0.669470 11.00000 0.03486 0.04187 = 0.06464 0.01259 0.00828 0.00760 AFIX 43 H3 2 0.217585 0.926887 0.643174 11.00000 -1.20000 AFIX 0 C21 1 0.112095 0.704233 0.840637 11.00000 0.02827 0.03698 = 0.08721 0.00226 0.00860 0.00452 AFIX 43 H21 2 0.031417 0.699531 0.812035 11.00000 -1.20000 AFIX 0 F1 5 0.150187 0.553743 0.352501 11.00000 0.09223 0.08862 = 0.24929 -0.10719 0.01857 -0.00166 C2 1 0.211682 0.846637 0.649149 11.00000 0.02374 0.05181 = 0.05749 0.01187 0.00309 -0.00248 AFIX 43 H2 2 0.135687 0.837217 0.607531 11.00000 -1.20000 AFIX 0 F2 5 0.064687 0.489047 0.396026 11.00000 0.15672 0.28916 = 0.27895 0.24778 0.17575 0.17182 C19 1 0.164348 0.745452 0.904801 11.00000 0.03998 0.03076 = 0.06788 -0.00881 0.01709 0.00939 AFIX 43 H19 2 0.128706 0.774125 0.928930 11.00000 -1.20000 AFIX 0 B2 3 0.110376 0.507029 0.320838 11.00000 0.04158 0.02821 = 0.04701 0.01086 0.01082 0.00936 C29 1 0.897980 0.751782 0.992025 11.00000 0.07264 0.05649 = 0.07409 0.01255 0.02821 0.02457 AFIX 137 H29A 2 0.923641 0.752755 0.922513 11.00000 -1.50000 H29B 2 0.925275 0.782555 1.038205 11.00000 -1.50000 H29C 2 0.813901 0.750714 0.970488 11.00000 -1.50000 AFIX 0 B1 3 0.182471 0.620070 0.757998 11.00000 0.02765 0.02683 = 0.05872 0.00645 0.00553 -0.00662 AFIX 13 H1A 2 0.101027 0.609510 0.721875 11.00000 -1.20000 AFIX 0 C28 1 0.950825 0.578660 0.971241 11.00000 0.05954 0.05822 = 0.09305 -0.01917 -0.00509 0.01141 AFIX 137 H28A 2 0.926018 0.549005 0.920538 11.00000 -1.50000 H28B 2 0.938207 0.571600 1.045972 11.00000 -1.50000 H28C 2 1.032650 0.585041 0.981558 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in P2(1)/c REM R1 = 0.0826 for 4894 Fo > 4sig(Fo) and 0.1083 for all 6682 data REM 498 parameters refined using 0 restraints END WGHT 0.0710 27.2729 REM Highest difference peak 1.337, deepest hole -0.882, 1-sigma level 0.115 Q1 1 0.4384 0.6522 0.7965 11.00000 0.05 1.34 Q2 1 0.0586 0.4712 0.2699 11.00000 0.05 1.00 Q3 1 0.1191 0.5135 0.4345 11.00000 0.05 1.00 Q4 1 0.5815 0.8265 0.7330 11.00000 0.05 0.93 Q5 1 0.0951 0.5523 0.2614 11.00000 0.05 0.76 ; _shelx_res_checksum 61505 _shelx_hkl_file ; -1 0 -1 1.30 2.80 -1 0 -1 5.80 7.30 1 0 1 3.40 6.70 1 0 1 1.10 2.20 1 0 1 0.10 0.60 -2 0 -2 86.99 19.60 2 0 2 87.29 6.30 2 0 2 114.39 20.90 2 0 2 87.19 9.10 -3 0 -3 -3.40 17.00 3 0 3 4.90 18.00 3 0 3 2.20 5.30 -4 0 -4 15.20 25.10 4 0 4 3.90 21.00 4 0 4 9.40 7.70 -5 0 -5 -0.10 35.00 5 0 5 1.60 8.90 5 0 5 3.30 33.20 6 0 6 30.90 7.70 6 0 6 45.60 13.60 7 0 7 5.90 6.60 7 0 7 -10.10 14.20 8 0 8 -15.70 17.80 8 0 9 7.60 15.20 7 0 8 99.09 29.40 6 0 7 -5.50 6.00 6 0 7 -10.80 12.10 5 0 6 552.14 41.80 5 0 6 643.24 44.70 4 0 5 -34.90 23.90 4 0 5 -1.30 6.60 -4 0 -5 11.10 29.40 3 0 4 2604.34 189.78 3 0 4 2516.75 170.68 -3 0 -4 2492.15 189.18 2 0 3 10.70 14.80 2 0 3 -1.30 5.20 -2 0 -3 9.90 13.90 1 0 2 1859.31 129.69 1 0 2 1589.84 122.19 -1 0 -2 2085.89 130.79 0 0 1 -1.90 3.60 0 0 1 1.00 1.70 0 0 -1 3.30 4.10 0 0 -1 0.30 1.50 -2 0 -1 5.40 11.00 2 0 1 -1.80 3.90 2 0 1 -2.50 12.20 -3 0 -2 280.37 37.10 3 0 2 337.97 38.40 3 0 2 324.47 23.20 -4 0 -3 8.50 19.30 4 0 3 -17.40 19.60 4 0 3 -4.20 5.60 -5 0 -4 118.19 39.10 5 0 4 107.39 43.40 5 0 4 113.49 14.10 6 0 5 5.90 10.30 7 0 6 73.59 16.30 8 0 7 -6.40 14.50 8 0 7 9.20 23.10 9 0 8 10.40 16.30 7 0 9 13.80 18.00 6 0 8 100.19 20.40 5 0 7 -5.20 5.00 5 0 7 7.30 10.90 4 0 6 1039.80 121.49 4 0 6 1242.68 81.79 4 0 6 1288.97 79.99 -4 0 -6 930.51 116.29 3 0 5 2.60 6.30 3 0 5 -10.70 20.60 -3 0 -5 -7.70 22.70 2 0 4 2367.06 166.68 2 0 4 2115.59 150.88 -2 0 -4 2277.97 166.98 1 0 3 5.20 12.30 1 0 3 2.40 4.30 -1 0 -3 7.50 12.90 0 0 2 3114.09 206.18 0 0 2 3001.20 200.58 0 0 -2 2914.61 201.08 -1 0 1 0.50 3.60 -1 0 1 3.80 1.80 1 0 -1 0.00 4.30 1 0 -1 0.40 1.80 -2 0 0 208.48 14.60 -2 0 0 205.18 15.10 -2 0 0 194.78 13.90 -2 0 0 245.28 23.60 2 0 0 222.38 15.00 2 0 0 199.28 14.80 2 0 0 195.38 23.10 -3 0 -1 9.80 13.60 -3 0 -1 3.90 1.20 3 0 1 -0.10 1.10 3 0 1 -4.10 12.30 3 0 1 -1.60 4.70 -4 0 -2 28.60 21.00 4 0 2 37.30 6.80 4 0 2 29.80 22.60 -5 0 -3 5.50 21.60 5 0 3 -3.00 6.10 5 0 3 -1.10 26.80 -6 0 -4 12.00 46.80 6 0 4 30.50 35.60 7 0 5 2.10 11.00 8 0 6 80.69 12.20 8 0 6 79.99 18.90 9 0 7 -4.60 16.80 7 0 10 35.50 18.00 6 0 9 0.20 18.80 5 0 8 8.20 14.80 4 0 7 -11.70 9.70 4 0 7 -0.50 4.80 3 0 6 1252.27 81.49 3 0 6 1158.78 82.99 3 0 6 1273.57 117.19 -3 0 -6 1140.19 112.19 2 0 5 -5.40 5.90 2 0 5 0.00 3.10 2 0 5 -5.20 18.50 -2 0 -5 6.20 20.60 1 0 4 1677.33 110.79 1 0 4 1767.12 124.39 1 0 4 1510.55 109.99 -1 0 -4 1651.13 124.19 0 0 3 -0.20 1.40 0 0 3 -0.90 4.60 0 0 -3 -0.70 12.60 -1 0 2 537.35 36.20 -1 0 2 542.05 39.50 1 0 -2 587.64 35.70 1 0 -2 468.55 36.30 -2 0 1 0.80 2.10 -2 0 1 2.30 10.10 2 0 -1 -2.80 2.50 2 0 -1 -4.50 8.00 2 0 -1 3.50 2.50 -3 0 0 207.78 14.60 -3 0 0 274.67 29.40 3 0 0 238.08 29.20 3 0 0 205.68 16.50 -4 0 -1 -8.00 16.00 4 0 1 2.20 15.20 4 0 1 0.20 5.70 -5 0 -2 1247.88 104.99 5 0 2 1304.87 106.29 5 0 2 1120.99 82.39 -6 0 -3 -6.40 35.40 6 0 3 -1.30 6.70 6 0 3 11.40 36.00 7 0 4 63.69 12.30 8 0 5 -2.60 12.70 9 0 6 139.79 21.80 9 0 6 70.49 17.90 10 0 7 -3.60 13.70 6 0 10 173.68 25.00 5 0 9 0.30 16.00 4 0 8 26.50 21.80 3 0 7 -4.90 3.60 3 0 7 -4.20 9.10 2 0 6 407.16 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64.49 14.80 12 6 -1 24.40 20.80 12 6 -1 9.90 15.70 13 6 0 148.89 19.90 13 6 0 131.99 17.80 -3 -6 11 3.80 12.00 -4 -6 10 62.59 11.80 -5 -6 9 3.60 8.60 6 6 -8 77.29 62.79 6 6 -8 150.08 16.10 -7 -6 7 5.10 7.70 -7 -6 7 9.60 31.30 7 6 -7 11.40 8.70 7 6 -7 92.39 58.09 -8 -6 6 35.70 38.10 -8 -6 6 12.80 7.50 8 6 -6 16.10 60.49 8 6 -6 11.30 9.80 8 6 -6 1.40 6.40 -9 -6 5 6.00 7.80 -9 -6 5 4.00 49.10 9 6 -5 2.70 10.30 10 6 -4 117.09 16.60 11 6 -3 32.80 13.10 11 6 -3 25.80 11.10 12 6 -2 339.27 32.50 12 6 -2 371.06 32.80 13 6 -1 12.30 13.90 13 6 -1 25.10 11.80 -4 -6 11 2.40 11.30 -5 -6 10 45.00 12.40 -6 -6 9 18.80 9.70 6 6 -9 15.00 9.90 -7 -6 8 25.10 8.60 7 6 -8 32.40 9.90 -8 -6 7 27.60 8.50 8 6 -7 7.80 4.00 8 6 -7 21.20 9.80 -9 -6 6 114.99 15.10 9 6 -6 121.19 17.30 9 6 -6 123.79 16.10 10 6 -5 26.70 12.90 11 6 -4 62.09 12.70 11 6 -4 65.89 14.40 12 6 -3 4.00 14.30 12 6 -3 -5.70 11.00 13 6 -2 294.27 28.80 13 6 -2 289.17 28.80 14 6 -1 16.00 12.70 -5 -6 11 30.10 13.60 -6 -6 10 60.29 13.50 6 6 -10 57.99 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102.59 11.90 -6 11 5 83.09 9.50 4 -11 -7 322.97 72.89 -4 11 7 279.77 22.70 3 -11 -8 393.76 86.09 -3 11 8 319.07 26.30 -2 11 9 63.19 11.70 -1 11 10 32.20 13.80 0 11 11 27.20 23.90 1 11 12 0.40 12.50 12 -11 2 18.70 17.60 11 -11 1 -18.20 18.10 10 -11 0 14.50 15.10 9 -11 -1 20.10 10.80 -9 11 1 9.10 3.50 8 -11 -2 16.30 10.50 -8 11 2 27.40 4.00 7 -11 -3 287.57 26.80 -7 11 3 349.96 23.40 -7 11 3 358.46 25.30 6 -11 -4 145.89 14.50 -6 11 4 126.39 11.00 -6 11 4 140.19 13.00 5 -11 -5 165.48 14.50 5 -11 -5 100.49 60.39 -5 11 5 157.18 13.80 -5 11 5 96.09 32.90 -4 11 6 91.59 11.50 3 -11 -7 103.19 47.10 -3 11 7 146.09 14.70 2 -11 -8 470.55 93.99 -2 11 8 480.55 35.70 -1 11 9 38.50 12.00 0 11 10 2.60 12.60 1 11 11 10.90 14.30 2 11 12 5.50 11.40 11 -11 2 30.50 17.30 10 -11 1 26.50 17.60 9 -11 0 41.60 14.20 -9 11 0 35.20 4.30 8 -11 -1 7.40 8.70 -8 11 1 -0.10 3.20 7 -11 -2 196.78 19.90 -7 11 2 215.88 15.20 6 -11 -3 35.00 37.30 6 -11 -3 117.19 12.50 -6 11 3 103.69 8.90 -6 11 3 84.69 27.10 -6 11 3 108.79 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1 13.90 11.80 12 12 2 3.10 9.20 12 12 2 18.20 11.60 3 12 -8 80.49 10.30 4 12 -7 505.05 35.30 5 12 -6 600.14 39.50 5 12 -6 489.45 71.79 6 12 -5 268.27 52.49 6 12 -5 260.37 21.40 6 12 -5 286.97 20.40 -7 -12 4 49.40 26.80 7 12 -4 101.69 52.39 7 12 -4 65.09 8.90 7 12 -4 54.49 8.60 8 12 -3 10.90 8.10 8 12 -3 7.90 7.60 9 12 -2 79.59 12.00 10 12 -1 7.40 11.00 10 12 -1 -12.30 10.20 11 12 0 9.00 11.50 11 12 0 17.80 12.80 12 12 1 1.10 13.50 12 12 1 -8.50 11.60 3 12 -9 127.09 13.80 4 12 -8 41.90 7.70 5 12 -7 27.30 7.10 5 12 -7 36.30 48.00 6 12 -6 193.58 16.20 6 12 -6 203.48 16.40 7 12 -5 232.88 18.80 7 12 -5 256.67 19.90 7 12 -5 126.49 86.99 8 12 -4 10.50 7.90 8 12 -4 12.40 7.30 9 12 -3 6.20 8.90 9 12 -3 3.90 9.40 10 12 -2 7.60 10.70 10 12 -2 6.90 10.10 11 12 -1 71.29 15.50 11 12 -1 68.79 16.70 12 12 0 88.69 14.20 12 12 0 55.29 12.90 3 12 -10 218.78 19.00 4 12 -9 45.00 8.80 5 12 -8 138.09 13.90 6 12 -7 2.60 6.90 7 12 -6 7.20 6.80 7 12 -6 5.50 5.10 8 12 -5 54.89 9.00 8 12 -5 53.19 8.80 9 12 -4 108.49 13.70 9 12 -4 97.89 16.90 10 12 -3 54.09 11.60 10 12 -3 51.79 11.60 11 12 -2 44.20 12.60 11 12 -2 44.90 12.80 12 12 -1 64.09 13.40 12 12 -1 74.99 14.20 3 12 -11 80.19 11.20 4 12 -10 63.69 10.20 5 12 -9 45.10 9.10 6 12 -8 107.79 13.50 7 12 -7 24.40 8.40 8 12 -6 75.59 11.80 8 12 -6 107.89 13.40 9 12 -5 57.69 10.50 9 12 -5 53.89 10.00 10 12 -4 25.20 10.40 10 12 -4 51.99 11.60 11 12 -3 222.78 25.10 11 12 -3 233.98 22.00 12 12 -2 28.00 12.00 12 12 -2 36.10 12.20 13 12 -1 40.20 10.80 4 12 -11 97.69 13.10 5 12 -10 54.89 10.00 6 12 -9 189.58 17.60 7 12 -8 129.39 14.20 8 12 -7 6.00 9.30 8 12 -7 2.60 4.20 9 12 -6 14.30 8.30 9 12 -6 12.80 7.90 10 12 -5 36.30 10.70 10 12 -5 13.60 9.90 11 12 -4 45.80 11.80 11 12 -4 68.19 12.70 12 12 -3 7.10 11.00 12 12 -3 14.40 11.00 13 12 -2 18.20 10.80 7 12 -9 27.60 8.90 8 12 -8 11.60 8.40 9 12 -7 27.50 8.70 10 12 -6 27.70 9.60 10 12 -6 31.90 10.00 11 12 -5 57.89 13.00 11 12 -5 48.10 11.50 12 12 -4 14.10 11.10 12 12 -4 21.60 10.70 13 12 -3 9.30 10.50 9 12 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26.90 -2 13 10 9.70 11.90 -1 13 11 12.00 13.70 0 13 12 41.50 7.90 0 13 12 90.29 16.60 11 -13 0 59.79 21.90 10 -13 -1 64.49 19.60 -10 13 1 56.79 5.80 9 -13 -2 5.40 11.20 8 -13 -3 11.50 11.80 -8 13 3 17.80 4.20 7 -13 -4 175.68 18.90 -7 13 4 185.08 16.70 -7 13 4 187.78 14.20 6 -13 -5 23.90 9.00 -6 13 5 13.60 4.50 -6 13 5 25.00 7.40 -5 13 6 30.10 7.60 -5 13 6 19.20 4.70 4 -13 -7 68.19 53.89 -4 13 7 81.69 10.60 -3 13 8 180.18 27.40 -2 13 9 139.89 18.10 -1 13 10 -0.90 11.70 0 13 11 62.29 15.00 1 13 12 38.80 12.60 11 -13 1 252.77 37.40 10 -13 0 124.59 21.70 9 -13 -1 -1.50 11.70 8 -13 -2 4.40 9.30 -8 13 2 7.70 3.90 7 -13 -3 19.50 9.90 -7 13 3 16.00 4.10 -7 13 3 18.00 6.50 -6 13 4 179.98 15.60 -6 13 4 177.88 13.80 5 -13 -5 227.28 18.00 -5 13 5 196.78 17.00 -5 13 5 182.78 15.40 4 -13 -6 6.20 37.80 -4 13 6 11.50 6.50 -4 13 6 3.90 4.60 3 -13 -7 290.27 71.59 -3 13 7 238.78 20.20 -2 13 8 820.72 62.59 -1 13 9 51.29 12.10 0 13 10 46.90 13.90 1 13 11 16.80 7.00 1 13 11 18.20 13.00 2 13 12 48.40 13.30 10 -13 1 20.30 18.90 9 -13 0 77.19 26.20 -9 13 0 88.59 8.30 8 -13 -1 297.97 28.80 -8 13 1 356.56 23.50 7 -13 -2 43.80 11.10 -7 13 2 63.39 6.00 6 -13 -3 464.85 34.90 -6 13 3 436.56 33.30 -6 13 3 501.15 32.20 5 -13 -4 189.28 16.30 -5 13 4 170.68 13.60 -5 13 4 170.88 14.70 -4 13 5 346.07 24.00 -4 13 5 293.57 22.80 3 -13 -6 464.15 68.69 -3 13 6 406.26 30.30 2 -13 -7 14.20 48.90 0 13 9 11.70 11.80 1 13 10 74.59 15.40 1 13 10 95.89 9.70 2 13 11 70.59 15.50 10 -13 2 37.80 21.60 9 -13 1 25.80 16.40 -9 13 -1 49.00 5.40 8 -13 0 1.20 11.30 -8 13 0 10.70 3.80 7 -13 -1 27.20 10.00 -7 13 1 36.50 4.80 6 -13 -2 440.56 34.00 -6 13 2 464.55 31.20 5 -13 -3 287.37 51.29 5 -13 -3 281.17 23.30 -5 13 3 323.27 22.50 -5 13 3 278.37 38.50 -5 13 3 311.77 21.30 4 -13 -4 272.67 46.90 4 -13 -4 257.87 21.60 -4 13 4 281.77 37.90 -4 13 4 303.87 20.30 -4 13 4 291.27 21.10 3 -13 -5 602.84 66.99 3 -13 -5 579.54 71.49 -3 13 5 683.43 44.10 -3 13 5 615.54 43.20 2 -13 -6 535.15 77.29 -2 13 6 632.54 42.70 -2 13 6 624.04 43.30 1 -13 -7 87.49 56.59 -1 13 7 128.79 12.10 -1 13 7 138.19 14.50 0 13 8 19.70 9.90 0 13 8 8.40 5.60 1 13 9 1.60 11.50 2 13 10 262.37 26.20 3 13 11 23.70 11.40 9 -13 2 185.98 27.50 8 -13 1 11.50 13.90 -8 13 -1 10.00 3.50 7 -13 0 10.00 8.90 -7 13 0 5.50 3.30 6 -13 -1 128.69 15.90 -6 13 1 146.99 11.10 5 -13 -2 484.25 37.20 -5 13 2 529.05 35.30 -5 13 2 533.15 36.10 4 -13 -3 113.79 12.20 -4 13 3 131.09 10.20 -4 13 3 118.69 10.90 -4 13 3 166.28 41.00 3 -13 -4 506.25 57.09 -3 13 4 430.76 30.10 -3 13 4 417.66 30.60 2 -13 -5 239.68 41.20 -2 13 5 236.68 18.40 -2 13 5 258.27 19.00 -2 13 5 269.17 19.60 1 -13 -6 1038.20 112.09 -1 13 6 1303.27 82.99 -1 13 6 1247.68 83.59 0 -13 -7 169.78 66.39 0 13 7 261.27 20.10 0 13 7 278.27 22.10 1 13 8 122.49 13.20 1 13 8 147.19 17.50 2 13 9 42.30 5.60 2 13 9 -0.50 11.80 3 13 10 103.49 17.50 4 13 11 9.70 11.60 8 -13 2 201.08 26.00 7 -13 1 43.70 13.10 -7 13 -1 37.30 4.70 6 -13 0 54.99 11.50 -6 13 0 55.59 5.50 5 -13 -1 17.70 26.30 5 -13 -1 27.30 8.40 -5 13 1 22.60 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14 -5 40.50 11.00 11 14 -4 13.60 10.70 12 14 -3 9.70 10.30 10 14 -6 11.30 8.80 11 14 -5 9.90 10.20 12 14 -4 27.20 11.00 13 14 -3 -1.70 9.60 11 14 -6 54.09 11.40 13 14 -4 12.70 10.10 11 -15 -9 6.40 22.00 -11 15 9 3.20 6.10 10 -15 -10 13.90 18.20 -10 15 10 16.40 5.80 -10 15 10 19.90 11.70 9 -15 -11 11.20 19.30 -9 15 11 7.50 5.50 -9 15 11 -2.00 11.70 11 -15 -8 -25.20 17.90 -11 15 8 24.80 5.90 10 -15 -9 -3.50 21.80 -10 15 9 -5.70 10.80 -10 15 9 8.40 6.60 9 -15 -10 89.99 24.80 -9 15 10 58.59 7.70 -9 15 10 69.69 14.40 8 -15 -11 1.80 16.70 -8 15 11 19.80 14.70 -8 15 11 9.80 5.70 7 -15 -12 46.40 18.40 -7 15 12 22.80 6.20 -7 15 12 43.20 12.10 11 -15 -7 24.90 25.10 10 -15 -8 10.40 17.80 -10 15 8 -6.10 11.30 -10 15 8 1.40 5.90 9 -15 -9 29.10 17.20 -9 15 9 8.80 5.80 -9 15 9 19.20 12.90 -8 15 10 125.89 13.70 -8 15 10 159.78 18.40 7 -15 -11 -29.60 18.80 -7 15 11 1.00 11.40 -7 15 11 3.80 6.20 6 -15 -12 19.30 16.60 -6 15 12 40.80 12.90 -6 15 12 23.60 7.10 11 -15 -6 34.00 19.80 -11 15 6 35.20 5.90 10 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7.70 6.00 -7 22 6 1.90 6.50 -6 22 7 24.00 7.00 -5 22 8 45.70 7.80 -5 22 8 27.50 7.10 -4 22 9 -1.10 6.40 -3 22 10 21.00 6.50 -10 22 2 24.40 5.30 -9 22 3 89.59 8.80 -8 22 4 81.39 8.70 -7 22 5 82.19 9.40 -6 22 6 26.20 6.90 -5 22 7 309.07 23.90 -4 22 8 41.30 7.90 -4 22 8 25.30 7.00 -3 22 9 43.70 7.60 -2 22 10 10.80 6.30 -9 22 2 42.30 6.60 -8 22 3 2.60 5.50 -7 22 4 125.89 12.10 -6 22 5 75.19 8.70 -5 22 6 0.20 6.80 -4 22 7 417.36 32.30 -4 22 7 449.76 33.20 -3 22 8 18.30 8.40 -3 22 8 -2.90 6.30 -2 22 9 22.30 6.70 -9 22 1 12.50 5.40 -8 22 2 1.00 5.50 -7 22 3 35.10 7.70 -6 22 4 51.59 8.00 -5 22 5 53.19 7.50 -4 22 6 5.60 6.20 -3 22 7 345.37 26.70 -2 22 8 6.30 6.40 -1 22 9 6.80 9.00 -9 22 0 39.20 7.10 -8 22 1 296.27 22.00 -7 22 2 43.10 6.70 -6 22 3 247.38 19.50 -5 22 4 19.00 7.00 -4 22 5 298.37 22.90 -3 22 6 30.10 7.10 -2 22 7 11.70 6.90 -1 22 8 16.70 6.60 -9 22 -1 20.00 5.30 -8 22 0 122.19 11.80 -7 22 1 471.65 33.50 -6 22 2 57.19 7.40 -5 22 3 140.59 13.60 -4 22 4 51.89 7.40 -3 22 5 490.15 34.80 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115.79 12.40 -5 25 4 32.50 7.10 -4 25 5 6.40 6.50 -3 25 6 123.09 13.70 -2 25 7 2.20 6.70 -1 25 8 5.70 6.70 -8 25 0 11.10 5.40 -7 25 1 0.00 5.90 -6 25 2 7.20 6.50 -5 25 3 176.88 15.70 -4 25 4 42.70 7.90 -3 25 5 0.90 6.60 -2 25 6 227.48 19.00 -1 25 7 -6.50 6.70 -8 25 -1 4.00 5.10 -7 25 0 -1.30 5.70 -6 25 1 24.60 6.60 -5 25 2 64.79 8.80 -4 25 3 65.79 8.60 -3 25 4 89.69 10.00 -2 25 5 34.70 7.20 -1 25 6 253.87 20.50 0 25 7 28.10 8.20 -7 25 -1 88.79 10.80 -6 25 0 124.39 12.70 -5 25 1 19.00 6.60 -4 25 2 595.04 41.60 -3 25 3 0.80 6.50 -2 25 4 246.28 19.60 -1 25 5 12.80 6.60 0 25 6 444.36 31.70 -7 25 -2 43.00 6.80 -6 25 -1 77.89 8.60 -5 25 0 490.35 34.70 -4 25 1 8.30 6.50 -3 25 2 428.36 30.70 -2 25 3 23.60 6.50 -1 25 4 73.29 8.30 0 25 5 8.10 5.90 0 25 5 7.60 8.30 1 25 6 157.58 17.60 2 25 7 5.80 7.50 -6 25 -2 25.80 6.50 -5 25 -1 61.09 7.90 -4 25 0 289.57 22.10 -3 25 1 58.79 8.40 -2 25 2 271.07 20.80 -1 25 3 20.10 6.20 0 25 4 184.78 15.20 0 25 4 167.18 18.50 1 25 5 24.10 6.00 1 25 5 25.90 8.90 2 25 6 -1.30 8.60 3 25 7 9.20 8.80 -5 25 -2 3.10 6.40 -4 25 -1 27.40 8.20 -3 25 0 678.83 47.00 -2 25 1 13.70 6.50 -1 25 2 22.40 6.30 0 25 3 190.18 19.20 0 25 3 177.18 15.20 1 25 4 28.60 16.40 1 25 4 29.10 6.00 2 25 5 13.50 8.60 3 25 6 2.80 9.90 -5 25 -3 17.20 6.50 -4 25 -2 20.50 6.90 -3 25 -1 178.08 15.50 -2 25 0 840.72 57.49 -1 25 1 138.69 12.80 0 25 2 12.30 5.60 0 25 2 1.50 7.70 1 25 3 47.60 6.70 1 25 3 56.39 10.10 2 25 4 6.00 8.30 3 25 5 6.70 8.30 4 25 6 73.69 11.10 -4 25 -3 4.80 6.60 -3 25 -2 142.19 13.60 -2 25 -1 123.69 12.50 -1 25 0 195.28 15.90 0 25 1 145.69 13.30 0 25 1 170.98 18.00 1 25 2 9.50 8.00 1 25 2 0.60 4.90 2 25 3 19.80 8.60 2 25 3 19.30 5.10 3 25 4 13.60 8.80 4 25 5 8.50 9.20 -4 25 -4 87.99 9.40 -3 25 -3 7.70 6.60 -2 25 -2 162.08 14.60 -1 25 -1 10.90 5.60 0 25 0 -1.20 5.10 1 25 1 6.70 7.80 1 25 1 13.90 4.80 2 25 2 146.89 17.40 2 25 2 157.28 12.60 3 25 3 8.30 8.20 4 25 4 64.79 10.20 5 25 5 -2.90 7.70 -3 25 -4 5.30 6.50 -2 25 -3 18.60 6.50 -1 25 -2 0.40 5.50 0 25 -1 163.28 14.00 1 25 0 163.48 18.50 1 25 0 194.08 14.70 2 25 1 118.49 10.80 2 25 1 123.49 16.00 3 25 2 120.39 13.70 4 25 3 2.50 8.40 5 25 4 140.29 17.10 -2 25 -4 4.70 6.60 -1 25 -3 41.20 6.90 0 25 -2 8.30 5.40 1 25 -1 117.69 11.40 1 25 -1 128.09 16.30 2 25 0 796.02 56.69 2 25 0 801.52 54.29 4 25 2 10.20 8.60 5 25 3 -7.70 8.10 6 25 4 87.99 11.70 -1 25 -4 39.90 9.60 0 25 -3 173.88 14.90 1 25 -2 31.40 6.20 2 25 -1 18.50 5.10 2 25 -1 16.60 7.90 3 25 0 615.44 47.10 3 25 0 675.53 44.20 4 25 1 16.90 9.60 5 25 2 1.90 8.30 6 25 3 82.69 18.00 0 25 -4 194.08 16.10 1 25 -3 37.80 6.50 2 25 -2 261.67 19.20 2 25 -2 256.27 22.80 3 25 -1 52.19 6.10 3 25 -1 66.19 10.10 4 25 0 261.27 23.20 5 25 1 60.89 10.40 6 25 2 13.60 9.00 7 25 3 46.10 9.90 2 25 -3 36.30 6.00 3 25 -2 449.56 32.70 3 25 -2 409.46 29.60 4 25 -1 5.00 7.30 5 25 0 434.16 33.90 6 25 1 68.49 11.40 7 25 2 24.70 8.60 3 25 -3 -1.80 7.40 4 25 -2 552.14 40.80 5 25 -1 6.90 8.20 6 25 0 133.09 15.40 7 25 1 61.29 10.90 4 25 -3 69.29 10.40 5 25 -2 85.09 13.10 6 25 -1 17.50 9.40 7 25 0 3.80 8.10 8 25 1 -6.10 7.70 4 25 -4 31.90 13.80 5 25 -3 191.88 19.30 6 25 -2 10.60 8.70 7 25 -1 7.80 8.60 8 25 0 10.80 8.80 5 25 -4 34.10 8.80 6 25 -3 119.39 16.10 7 25 -2 1.10 8.40 8 25 -1 7.60 8.50 6 25 -4 5.30 7.40 7 25 -3 14.30 8.30 8 25 -2 87.59 12.30 7 25 -4 2.30 14.30 8 25 -3 6.20 8.00 8 25 -4 119.19 15.00 -7 26 6 15.10 6.10 -6 26 7 9.70 6.30 -7 26 5 33.20 6.80 -6 26 6 10.20 6.00 -5 26 7 6.50 6.10 -8 26 3 -2.10 5.70 -7 26 4 141.19 13.40 -6 26 5 -8.10 6.20 -5 26 6 4.60 7.20 -4 26 7 4.30 6.30 -3 26 8 22.90 7.00 -8 26 2 63.19 7.50 -7 26 3 9.00 9.20 -6 26 4 55.99 7.90 -5 26 5 12.70 6.80 -4 26 6 31.70 7.40 -3 26 7 1.50 8.40 -2 26 8 116.59 11.90 -8 26 1 44.70 6.70 -7 26 2 59.59 10.90 -6 26 3 -4.50 6.10 -5 26 4 50.49 8.10 -4 26 5 43.50 7.80 -3 26 6 5.10 6.60 -2 26 7 -0.70 7.60 -7 26 1 7.10 7.10 -6 26 2 13.50 6.50 -5 26 3 8.40 6.50 -4 26 4 118.59 12.80 -3 26 5 90.29 10.00 -2 26 6 9.40 6.90 -1 26 7 2.60 6.10 -7 26 0 8.00 5.70 -6 26 1 10.50 6.10 -5 26 2 28.40 7.20 -4 26 3 5.70 6.70 -3 26 4 270.17 21.30 -2 26 5 3.60 6.30 -1 26 6 96.69 10.10 -7 26 -1 -1.70 5.60 -6 26 0 12.50 6.00 -5 26 1 67.09 8.30 -4 26 2 80.79 9.30 -3 26 3 23.30 7.10 -2 26 4 230.18 18.60 -1 26 5 15.50 6.50 0 26 6 153.88 14.70 -7 26 -2 14.20 5.60 -6 26 -1 4.30 5.90 -5 26 0 -0.70 6.30 -4 26 1 37.60 7.60 -3 26 2 333.97 26.80 -2 26 3 10.30 8.10 -1 26 4 234.58 18.80 0 26 5 11.40 6.10 -6 26 -2 309.27 23.70 -5 26 -1 5.40 6.20 -4 26 0 45.60 7.20 -3 26 1 37.80 7.40 -2 26 2 895.61 61.19 -1 26 3 68.59 8.40 0 26 4 151.68 13.70 1 26 5 2.30 5.60 1 26 5 -1.40 7.90 2 26 6 9.50 8.20 -6 26 -3 7.40 5.90 -5 26 -2 448.46 32.10 -4 26 -1 2.20 6.30 -3 26 0 16.40 7.80 -2 26 1 237.58 19.00 -1 26 2 153.08 14.20 0 26 3 30.20 12.90 0 26 3 29.20 7.00 1 26 4 21.30 8.60 1 26 4 11.50 5.80 2 26 5 3.40 8.50 3 26 6 41.50 9.70 -5 26 -3 7.00 6.40 -4 26 -2 129.59 13.50 -3 26 -1 1.60 6.90 -2 26 0 28.40 6.80 -1 26 1 31.80 6.40 0 26 2 8.20 5.40 0 26 2 20.70 8.30 1 26 3 50.79 10.90 2 26 4 64.59 10.30 3 26 5 6.30 8.80 -4 26 -3 55.19 7.80 -3 26 -2 163.08 15.10 -2 26 -1 4.70 5.90 -1 26 0 19.10 5.70 0 26 1 0.80 5.30 1 26 2 2.60 5.00 1 26 2 4.30 8.20 2 26 3 3.60 8.10 2 26 3 40.60 5.40 3 26 4 206.88 20.40 4 26 5 5.10 7.90 -3 26 -3 111.69 12.70 -2 26 -2 47.10 10.00 -1 26 -1 -1.50 5.90 0 26 0 125.09 12.00 1 26 1 0.10 7.80 1 26 1 0.60 4.80 2 26 2 51.49 15.40 2 26 2 79.09 8.10 3 26 3 110.09 12.90 4 26 4 37.90 9.60 -3 26 -4 234.98 19.10 -2 26 -3 5.90 6.60 -1 26 -2 9.60 6.40 0 26 -1 4.80 5.40 1 26 0 31.70 9.10 1 26 0 23.70 5.90 2 26 1 9.90 4.90 2 26 1 4.00 7.50 3 26 2 136.39 16.60 4 26 3 26.10 8.50 5 26 4 157.08 17.40 -2 26 -4 72.39 8.70 -1 26 -3 49.80 9.20 0 26 -2 16.40 6.20 1 26 -1 31.90 5.80 1 26 -1 20.70 8.50 2 26 0 33.40 8.90 2 26 0 23.90 5.40 3 26 1 17.50 9.40 4 26 2 117.89 13.60 5 26 3 1.50 7.70 -1 26 -4 15.70 6.40 0 26 -3 36.10 9.20 1 26 -2 135.49 12.40 2 26 -1 216.68 21.20 2 26 -1 237.28 17.30 3 26 0 10.40 9.20 3 26 0 32.10 4.70 4 26 1 3.90 7.90 5 26 2 378.66 29.90 6 26 3 1.90 7.20 1 26 -3 47.90 6.90 2 26 -2 802.42 54.59 2 26 -2 803.62 56.89 3 26 -1 42.40 5.60 3 26 -1 43.80 10.10 4 26 0 58.69 10.10 5 26 1 -2.80 7.30 6 26 2 270.97 31.10 3 26 -2 548.45 43.20 4 26 -1 30.20 8.90 5 26 0 6.10 8.40 6 26 1 13.50 8.20 3 26 -3 13.40 10.60 4 26 -2 72.49 10.80 5 26 -1 56.59 9.70 6 26 0 14.00 8.70 7 26 1 1.70 7.50 4 26 -3 1.40 7.70 5 26 -2 11.70 8.30 6 26 -1 17.80 9.00 7 26 0 12.70 8.10 4 26 -4 118.09 15.20 5 26 -3 8.90 7.90 6 26 -2 2.90 8.00 7 26 -1 21.90 10.80 5 26 -4 72.99 10.50 6 26 -3 6.20 7.70 7 26 -2 52.19 10.90 8 26 -1 38.20 9.20 6 26 -4 27.70 13.90 7 26 -3 2.10 7.40 8 26 -2 65.29 10.30 7 26 -4 161.18 17.30 8 26 -3 -2.20 9.60 -7 27 4 16.20 6.20 -6 27 5 -9.10 5.80 -5 27 6 22.60 7.10 -4 27 7 18.30 6.90 -7 27 3 130.19 12.70 -6 27 4 -0.50 6.10 -5 27 5 21.10 10.00 -4 27 6 21.60 6.90 -3 27 7 5.70 6.30 -7 27 2 63.19 8.00 -6 27 3 126.29 14.60 -5 27 4 30.40 6.80 -4 27 5 23.60 7.10 -3 27 6 180.38 18.90 -2 27 7 24.40 6.70 -7 27 1 7.10 5.40 -6 27 2 7.50 7.00 -5 27 3 110.09 12.20 -4 27 4 -4.60 6.30 -3 27 5 10.90 6.70 -2 27 6 175.58 16.60 -1 27 7 65.89 11.10 -7 27 0 3.40 5.50 -6 27 1 141.79 13.60 -5 27 2 21.90 6.40 -4 27 3 25.10 6.80 -3 27 4 13.20 6.80 -2 27 5 8.10 6.60 -1 27 6 293.97 22.00 -6 27 0 55.59 9.80 -5 27 1 33.60 6.90 -4 27 2 69.09 8.80 -3 27 3 6.90 6.50 -2 27 4 158.08 14.40 -1 27 5 0.70 6.30 0 27 6 83.69 9.00 -6 27 -1 12.70 6.30 -5 27 0 219.88 17.90 -4 27 1 -0.60 6.50 -3 27 2 12.60 6.50 -2 27 3 28.60 6.70 -1 27 4 145.49 13.90 0 27 5 35.70 6.80 -6 27 -2 68.09 8.10 -5 27 -1 -0.50 6.20 -4 27 0 212.78 17.70 -3 27 1 27.80 6.80 -2 27 2 12.30 6.60 -1 27 3 96.29 9.70 0 27 4 95.99 9.50 1 27 5 60.29 10.60 2 27 6 22.30 8.40 -5 27 -2 40.20 8.20 -4 27 -1 6.20 6.10 -3 27 0 262.87 20.50 -2 27 1 1.90 6.30 -1 27 2 13.50 6.10 0 27 3 140.09 13.20 1 27 4 24.20 6.00 1 27 4 12.80 8.60 2 27 5 7.40 12.30 -5 27 -3 13.20 6.40 -4 27 -2 66.59 8.30 -3 27 -1 15.80 6.40 -2 27 0 244.88 19.20 -1 27 1 18.20 7.50 0 27 2 55.79 7.40 1 27 3 275.97 20.10 1 27 3 248.18 23.70 2 27 4 18.70 8.60 3 27 5 5.30 8.20 -4 27 -3 37.40 7.40 -3 27 -2 107.29 12.60 -2 27 -1 6.90 6.00 -1 27 0 270.07 21.30 0 27 1 75.79 9.80 1 27 2 2.40 5.10 1 27 2 -0.10 8.20 2 27 3 203.48 19.90 3 27 4 0.90 7.80 -3 27 -3 147.59 14.30 -2 27 -2 29.50 7.10 -1 27 -1 91.69 9.50 1 27 1 93.69 12.90 1 27 1 110.29 10.20 2 27 2 34.00 8.80 2 27 2 28.80 5.70 3 27 3 135.09 15.50 4 27 4 24.60 8.20 -2 27 -3 219.08 18.20 -1 27 -2 3.50 6.50 0 27 -1 113.39 12.50 1 27 0 232.08 24.30 1 27 0 203.68 19.80 2 27 1 3.80 8.20 2 27 1 3.00 5.00 3 27 2 75.69 11.00 4 27 3 31.70 8.40 -1 27 -3 271.47 20.80 0 27 -2 54.69 7.40 1 27 -1 18.80 8.30 2 27 0 232.78 17.70 2 27 0 242.48 21.90 3 27 1 5.00 7.60 4 27 2 54.59 9.30 5 27 3 11.20 7.60 0 27 -3 119.79 12.20 1 27 -2 19.40 5.70 2 27 -1 3.80 8.00 2 27 -1 9.50 4.90 3 27 0 243.38 22.10 4 27 1 0.60 7.20 5 27 2 54.39 16.20 1 27 -3 74.59 8.10 2 27 -2 14.50 5.10 3 27 -1 23.60 8.60 4 27 0 170.08 18.10 5 27 1 5.80 7.70 6 27 2 58.09 9.80 3 27 -2 22.50 8.60 4 27 -1 -5.80 7.70 5 27 0 179.98 18.70 6 27 1 11.70 7.60 4 27 -2 65.09 10.50 5 27 -1 23.20 8.50 6 27 0 67.89 14.00 4 27 -3 22.90 8.50 5 27 -2 37.10 9.20 7 27 0 7.30 7.50 5 27 -3 122.29 13.60 6 27 -2 24.10 16.40 7 27 -1 23.90 8.50 5 27 -4 39.40 9.40 6 27 -3 169.28 17.80 7 27 -2 66.09 10.30 6 27 -4 3.30 8.50 7 27 -3 145.19 16.10 -6 28 4 1.50 6.20 -5 28 5 95.99 11.00 -4 28 6 5.80 6.20 -6 28 3 14.80 6.30 -5 28 4 10.60 6.20 -4 28 5 156.28 14.50 -3 28 6 5.60 6.20 -6 28 2 -0.20 6.00 -5 28 3 13.10 9.50 -4 28 4 0.80 9.30 -3 28 5 157.68 14.70 -2 28 6 14.20 6.30 -6 28 1 332.77 24.20 -5 28 2 6.10 6.70 -4 28 3 6.80 6.50 -3 28 4 5.90 6.50 -2 28 5 11.20 8.20 -1 28 6 -1.00 5.90 -6 28 0 -0.40 5.50 -5 28 1 128.49 13.10 -4 28 2 7.10 6.50 -3 28 3 69.89 8.90 -2 28 4 18.70 6.90 -1 28 5 101.99 10.00 -5 28 0 8.60 7.00 -4 28 1 10.40 6.30 -3 28 2 13.10 6.60 -2 28 3 34.00 7.00 -1 28 4 1.50 6.30 0 28 5 83.99 8.90 -5 28 -1 8.80 6.40 -4 28 0 -7.20 6.30 -3 28 1 13.20 6.80 -2 28 2 55.29 7.60 -1 28 3 35.60 7.10 0 28 4 2.20 7.60 -5 28 -2 5.40 6.10 -4 28 -1 -1.10 6.20 -3 28 0 0.20 6.40 -2 28 1 147.69 13.90 -1 28 2 168.68 14.80 0 28 3 12.30 6.20 2 28 5 194.88 19.00 -4 28 -2 4.50 7.90 -3 28 -1 11.70 6.40 -2 28 0 19.60 6.50 -1 28 1 413.76 29.60 0 28 2 95.99 9.50 1 28 3 12.60 8.00 1 28 3 8.80 5.30 2 28 4 4.40 12.10 -4 28 -3 26.50 6.80 -3 28 -2 103.69 12.10 -2 28 -1 473.65 33.70 -1 28 0 4.70 6.10 0 28 1 293.37 21.90 1 28 2 27.90 5.90 1 28 2 17.70 8.20 2 28 3 8.20 8.10 3 28 4 64.69 10.10 -3 28 -3 76.19 9.50 -2 28 -2 101.39 11.90 -1 28 -1 333.97 24.70 0 28 0 31.30 6.60 1 28 1 332.17 24.00 2 28 2 114.59 13.50 3 28 3 52.49 11.30 -2 28 -3 5.20 6.30 -1 28 -2 30.90 7.00 0 28 -1 268.87 20.40 1 28 0 0.10 5.50 2 28 1 382.76 32.70 2 28 1 452.35 29.80 3 28 2 102.39 12.50 4 28 3 22.80 8.30 -1 28 -3 12.30 6.40 0 28 -2 79.89 8.60 1 28 -1 384.46 27.40 2 28 0 27.40 5.40 2 28 0 26.30 8.60 3 28 1 17.90 8.40 4 28 2 12.90 8.70 0 28 -3 17.90 6.30 1 28 -2 161.98 13.80 2 28 -1 152.78 12.80 3 28 0 18.90 8.80 4 28 1 3.00 7.50 5 28 2 1.90 6.60 3 28 -1 25.50 8.80 4 28 0 -10.20 7.60 5 28 1 13.50 7.60 3 28 -2 17.60 8.40 4 28 -1 24.80 8.60 5 28 0 13.70 8.30 4 28 -2 9.10 8.00 5 28 -1 75.79 14.50 6 28 0 9.50 7.70 4 28 -3 2.60 9.80 5 28 -2 9.40 10.80 6 28 -1 325.27 26.40 5 28 -3 24.70 8.50 6 28 -2 0.60 8.20 6 28 -3 9.40 8.70 -5 29 3 209.38 17.10 -4 29 4 8.20 6.30 -3 29 5 23.90 6.70 -5 29 2 11.30 6.10 -4 29 3 91.99 9.80 -3 29 4 14.30 6.60 -2 29 5 3.70 6.10 -5 29 1 6.30 6.00 -4 29 2 21.70 6.50 -3 29 3 42.40 8.90 -2 29 4 3.70 6.50 -1 29 5 20.00 6.40 -5 29 0 6.90 5.70 -4 29 1 143.49 13.90 -3 29 2 90.99 9.80 -2 29 3 22.60 9.70 -1 29 4 0.70 6.10 -4 29 0 6.90 6.40 -3 29 1 194.18 16.60 -2 29 2 -1.10 5.90 -1 29 3 43.80 9.10 0 29 4 17.80 5.70 -4 29 -1 19.50 6.50 -3 29 0 25.30 6.60 -2 29 1 19.60 6.70 -1 29 2 -0.50 5.80 0 29 3 151.68 14.20 -4 29 -2 18.10 6.30 -3 29 -1 2.90 8.10 -2 29 0 25.30 6.50 -1 29 1 98.89 11.30 0 29 2 13.80 6.20 2 29 4 6.60 7.20 -3 29 -2 9.50 6.40 -2 29 -1 82.99 9.40 -1 29 0 24.30 6.30 0 29 1 138.59 13.10 1 29 2 3.30 8.20 2 29 3 438.76 33.20 -3 29 -3 62.19 7.90 -2 29 -2 0.30 6.70 -1 29 -1 192.28 16.20 0 29 0 -2.90 5.80 1 29 1 200.78 15.80 2 29 2 1.90 7.30 3 29 3 49.99 9.40 -2 29 -3 443.76 31.70 -1 29 -2 5.20 6.10 0 29 -1 125.89 12.30 1 29 0 31.30 6.10 2 29 1 75.89 11.10 3 29 2 9.40 7.40 -1 29 -3 248.48 22.00 0 29 -2 10.00 5.90 1 29 -1 91.39 10.10 3 29 1 -3.20 8.40 4 29 2 19.60 8.10 1 29 -2 6.20 5.50 2 29 -1 12.10 7.40 3 29 0 30.70 9.00 4 29 1 18.80 8.30 3 29 -1 174.18 17.80 4 29 0 10.90 8.30 4 29 -1 106.29 14.30 5 29 0 2.50 7.40 4 29 -2 13.20 8.00 5 29 -1 4.50 7.90 5 29 -2 18.20 8.00 -4 30 2 0.00 6.30 -3 30 3 5.30 6.30 -2 30 4 108.09 11.40 -4 30 1 11.00 6.00 -3 30 2 125.09 12.90 -2 30 3 5.80 6.20 -1 30 4 120.79 13.30 -4 30 0 3.60 5.90 -3 30 1 18.80 6.90 -2 30 2 108.59 12.00 -1 30 3 7.10 5.90 -3 30 0 32.50 7.00 -2 30 1 -1.90 6.20 -1 30 2 -1.20 5.90 0 30 3 11.50 5.90 -3 30 -1 5.10 6.10 -2 30 0 8.90 6.20 -1 30 1 106.89 11.80 0 30 2 12.70 5.80 -3 30 -2 63.79 8.10 -2 30 -1 39.80 6.90 -1 30 0 17.60 6.60 0 30 1 114.09 10.40 -2 30 -2 24.30 6.40 -1 30 -1 64.49 8.00 0 30 0 49.00 7.10 1 30 1 53.89 6.70 -1 30 -2 9.10 5.80 0 30 -1 98.69 9.60 1 30 0 19.40 5.50 0 30 -2 8.30 5.90 1 30 -1 83.69 9.40 3 30 1 5.90 7.00 3 30 0 33.10 8.40 4 30 0 20.00 8.10 4 30 -1 17.40 7.80 -2 31 1 8.60 5.80 -1 31 2 121.69 11.90 -2 31 0 195.28 16.30 -1 31 1 4.90 5.80 0 31 2 74.19 8.10 -1 31 0 44.10 6.90 0 31 1 19.50 6.80 -1 31 -1 16.00 5.90 0 31 0 -1.10 5.20 0 31 -1 6.10 5.50 1 31 0 41.60 9.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 10266 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.57964(8) 0.82819(3) 0.80590(9) 0.0233(3) Uani 1 1 d . . . . . Fe1 Fe 0.43456(8) 0.65317(3) 0.86925(9) 0.0245(3) Uani 1 1 d . . . . . N5 N 0.6486(5) 0.83014(19) 0.9896(5) 0.0255(12) Uani 1 1 d . . . . . F4 F 0.2003(5) 0.4780(2) 0.3100(5) 0.0721(17) Uani 1 1 d . . . . . N1 N 0.3955(5) 0.83978(19) 0.7560(5) 0.0264(12) Uani 1 1 d . . . . . N2 N 0.3669(5) 0.8909(2) 0.7336(5) 0.0307(13) Uani 1 1 d . . . . . N3 N 0.5516(5) 0.90705(19) 0.8349(5) 0.0285(13) Uani 1 1 d . . . . . N4 N 0.7207(5) 0.86983(19) 1.0368(5) 0.0279(13) Uani 1 1 d . . . . . N8 N 0.5525(5) 0.7509(2) 0.8199(5) 0.0299(13) Uani 1 1 d . . . . . N7 N 0.7484(5) 0.8500(2) 0.8098(5) 0.0283(13) Uani 1 1 d . . . . . N6 N 0.8019(5) 0.8876(2) 0.8832(5) 0.0300(13) Uani 1 1 d . . . . . N16 N 0.3612(5) 0.64200(19) 0.7057(5) 0.0323(14) Uani 1 1 d . . . . . N9 N 0.5468(5) 0.6721(2) 1.1267(6) 0.0297(13) Uani 1 1 d . . . . . N13 N 0.2969(5) 0.6914(2) 0.8764(6) 0.0341(14) Uani 1 1 d . . . . . N11 N 0.3600(5) 0.58976(19) 0.9022(5) 0.0309(13) Uani 1 1 d . . . . . N15 N 0.2489(5) 0.6273(2) 0.6682(6) 0.0351(14) Uani 1 1 d . . . . . O2 O 0.8869(5) 0.6223(2) 0.9218(6) 0.0582(17) Uani 1 1 d . . . . . H2A H 0.815284 0.609990 0.905091 0.087 Uiso 1 1 d R U . . . N14 N 0.1907(5) 0.6717(2) 0.8241(6) 0.0366(15) Uani 1 1 d . . . . . N10 N 0.6515(5) 0.5948(2) 0.8644(6) 0.0336(14) Uani 1 1 d . . . . . N12 N 0.2487(5) 0.5801(2) 0.8449(6) 0.0358(15) Uani 1 1 d . . . . . F3 F 0.0322(6) 0.5176(3) 0.2182(6) 0.102(2) Uani 1 1 d . . . . . O1 O 0.9424(6) 0.7080(3) 1.0561(6) 0.0687(19) Uani 1 1 d . . . . . H1B H 0.934690 0.679772 1.011493 0.103 Uiso 1 1 d R U . . . C17 C 0.5064(5) 0.6653(2) 1.0297(7) 0.0257(15) Uani 1 1 d . . . . . C16 C 0.5085(6) 0.7135(2) 0.8380(6) 0.0235(14) Uani 1 1 d . . . . . C18 C 0.5699(6) 0.6161(2) 0.8649(6) 0.0232(14) Uani 1 1 d . . . . . C8 C 0.6362(6) 0.9377(2) 0.8980(6) 0.0314(16) Uani 1 1 d . . . . . C15 C 0.6555(6) 0.7980(2) 1.0774(6) 0.0275(15) Uani 1 1 d . . . . . H15 H 0.614632 0.766561 1.071211 0.033 Uiso 1 1 calc R U . . . C14 C 0.7300(6) 0.8166(2) 1.1788(6) 0.0293(15) Uani 1 1 d . . . . . H14 H 0.748198 0.801128 1.252578 0.035 Uiso 1 1 calc R U . . . C4 C 0.4504(6) 0.9273(2) 0.7845(6) 0.0314(16) Uani 1 1 d . . . . . C24 C 0.3988(7) 0.6448(2) 0.6094(7) 0.0333(17) Uani 1 1 d . . . . . H24 H 0.474052 0.654310 0.608595 0.040 Uiso 1 1 calc R U . . . C6 C 0.5173(8) 1.0105(3) 0.8442(7) 0.043(2) Uani 1 1 d . . . . . H6 H 0.506628 1.046696 0.843801 0.051 Uiso 1 1 calc R U . . . C27 C 0.3981(6) 0.5490(2) 0.9717(7) 0.0334(17) Uani 1 1 d . . . . . H27 H 0.473262 0.545400 1.022505 0.040 Uiso 1 1 calc R U . . . C9 C 0.7445(6) 0.9099(2) 0.9622(6) 0.0285(15) Uani 1 1 d . . . . . H9 H 0.797776 0.935522 1.011469 0.034 Uiso 1 1 calc R U . . . C26 C 0.3105(7) 0.5136(2) 0.9574(7) 0.0379(18) Uani 1 1 d . . . . . H26 H 0.314126 0.481342 0.994780 0.045 Uiso 1 1 calc R U . . . C23 C 0.3112(7) 0.6317(3) 0.5149(7) 0.0391(19) Uani 1 1 d . . . . . H23 H 0.314010 0.630051 0.437646 0.047 Uiso 1 1 calc R U . . . C5 C 0.4289(7) 0.9800(3) 0.7841(7) 0.0409(19) Uani 1 1 d . . . . . H5 H 0.356303 0.994004 0.743968 0.049 Uiso 1 1 calc R U . . . C11 C 0.9175(6) 0.8709(3) 0.7791(7) 0.0427(19) Uani 1 1 d . . . . . H11 H 0.980637 0.871156 0.747520 0.051 Uiso 1 1 calc R U . . . C22 C 0.2177(7) 0.6213(3) 0.5548(7) 0.0410(19) Uani 1 1 d . . . . . H22 H 0.143487 0.611510 0.508833 0.049 Uiso 1 1 calc R U . . . C12 C 0.8196(6) 0.8397(3) 0.7462(7) 0.0371(17) Uani 1 1 d . . . . . H12 H 0.805506 0.814643 0.686837 0.044 Uiso 1 1 calc R U . . . C13 C 0.7718(6) 0.8621(3) 1.1497(6) 0.0321(16) Uani 1 1 d . . . . . H13 H 0.826382 0.883965 1.199551 0.038 Uiso 1 1 calc R U . . . C25 C 0.2178(7) 0.5342(3) 0.8788(7) 0.0393(19) Uani 1 1 d . . . . . H25 H 0.144014 0.518889 0.852233 0.047 Uiso 1 1 calc R U . . . C20 C 0.2803(6) 0.7359(3) 0.9265(7) 0.0371(18) Uani 1 1 d . . . . . H20 H 0.339750 0.757575 0.970162 0.045 Uiso 1 1 calc R U . . . C10 C 0.9027(6) 0.9010(3) 0.8670(7) 0.0397(18) Uani 1 1 d . . . . . H10 H 0.954129 0.926413 0.908363 0.048 Uiso 1 1 calc R U . . . C7 C 0.6205(7) 0.9903(2) 0.9047(7) 0.0394(18) Uani 1 1 d . . . . . H7 H 0.679712 1.011555 0.950075 0.047 Uiso 1 1 calc R U . . . C1 C 0.3013(6) 0.8143(3) 0.7026(7) 0.0354(17) Uani 1 1 d . . . . . H1 H 0.295777 0.777900 0.701106 0.042 Uiso 1 1 calc R U . . . C3 C 0.2568(7) 0.8957(3) 0.6695(8) 0.048(2) Uani 1 1 d . . . . . H3 H 0.217585 0.926887 0.643174 0.058 Uiso 1 1 calc R U . . . C21 C 0.1121(7) 0.7042(3) 0.8406(9) 0.052(2) Uani 1 1 d . . . . . H21 H 0.031417 0.699531 0.812035 0.063 Uiso 1 1 calc R U . . . F1 F 0.1502(7) 0.5537(3) 0.3525(10) 0.150(4) Uani 1 1 d . . . . . C2 C 0.2117(6) 0.8466(3) 0.6491(8) 0.046(2) Uani 1 1 d . . . . . H2 H 0.135687 0.837217 0.607531 0.055 Uiso 1 1 calc R U . . . F2 F 0.0647(8) 0.4890(5) 0.3960(11) 0.218(7) Uani 1 1 d . . . . . C19 C 0.1643(7) 0.7455(3) 0.9048(8) 0.046(2) Uani 1 1 d . . . . . H19 H 0.128706 0.774125 0.928930 0.055 Uiso 1 1 calc R U . . . B2 B 0.1104(8) 0.5070(3) 0.3208(8) 0.039(2) Uani 1 1 d . . . . . C29 C 0.8980(9) 0.7518(4) 0.9920(9) 0.066(3) Uani 1 1 d . . . . . H29A H 0.923641 0.752755 0.922513 0.099 Uiso 1 1 calc R U . . . H29B H 0.925275 0.782555 1.038205 0.099 Uiso 1 1 calc R U . . . H29C H 0.813901 0.750714 0.970488 0.099 Uiso 1 1 calc R U . . . B1 B 0.1825(7) 0.6201(3) 0.7580(9) 0.039(2) Uani 1 1 d . . . . . H1A H 0.101027 0.609510 0.721875 0.047 Uiso 1 1 calc R U . . . C28 C 0.9508(9) 0.5787(4) 0.9712(10) 0.076(3) Uani 1 1 d . . . . . H28A H 0.926018 0.549005 0.920538 0.114 Uiso 1 1 calc R U . . . H28B H 0.938207 0.571600 1.045972 0.114 Uiso 1 1 calc R U . . . H28C H 1.032650 0.585041 0.981558 0.114 Uiso 1 1 calc R U . . . 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 0.0267(5) 0.0117(4) 0.0310(6) 0.0004(4) 0.0074(4) -0.0021(3) Fe1 0.0269(5) 0.0121(4) 0.0336(6) 0.0008(4) 0.0071(4) -0.0014(4) N5 0.027(3) 0.021(3) 0.028(3) -0.004(2) 0.009(2) -0.002(2) F4 0.071(4) 0.061(3) 0.101(5) 0.028(3) 0.052(3) 0.035(3) N1 0.029(3) 0.022(3) 0.029(3) 0.001(2) 0.009(2) -0.004(2) N2 0.029(3) 0.025(3) 0.040(4) 0.007(3) 0.014(3) 0.003(2) N3 0.031(3) 0.016(3) 0.038(4) 0.002(2) 0.010(3) 0.000(2) N4 0.036(3) 0.019(3) 0.028(3) 0.000(2) 0.007(3) -0.004(2) N8 0.030(3) 0.020(3) 0.037(4) 0.002(2) 0.005(3) -0.003(2) N7 0.030(3) 0.028(3) 0.029(3) 0.000(2) 0.012(3) -0.008(2) N6 0.034(3) 0.023(3) 0.034(4) -0.004(2) 0.011(3) -0.009(2) N16 0.033(3) 0.018(3) 0.043(4) 0.004(2) 0.006(3) -0.004(2) N9 0.032(3) 0.019(3) 0.038(4) -0.002(3) 0.009(3) 0.001(2) N13 0.034(3) 0.018(3) 0.047(4) 0.003(3) 0.007(3) -0.004(2) N11 0.029(3) 0.017(3) 0.046(4) -0.001(2) 0.009(3) 0.000(2) N15 0.033(3) 0.023(3) 0.042(4) -0.003(3) 0.000(3) -0.005(2) O2 0.036(3) 0.066(4) 0.067(4) 0.017(3) 0.007(3) -0.002(3) N14 0.025(3) 0.026(3) 0.056(4) 0.001(3) 0.007(3) -0.002(2) N10 0.038(4) 0.018(3) 0.048(4) 0.002(3) 0.018(3) 0.000(2) N12 0.028(3) 0.020(3) 0.058(4) -0.001(3) 0.008(3) -0.004(2) F3 0.073(4) 0.126(6) 0.086(5) 0.001(4) -0.010(4) 0.015(4) O1 0.068(5) 0.070(4) 0.065(5) 0.020(4) 0.014(4) 0.003(3) C17 0.023(3) 0.012(3) 0.042(5) -0.001(3) 0.009(3) 0.003(2) C16 0.029(3) 0.015(3) 0.027(4) 0.003(3) 0.008(3) 0.002(3) C18 0.033(4) 0.011(3) 0.028(4) 0.000(2) 0.012(3) -0.001(3) C8 0.045(4) 0.016(3) 0.036(4) -0.002(3) 0.016(3) -0.004(3) C15 0.034(4) 0.017(3) 0.033(4) 0.004(3) 0.012(3) 0.000(3) C14 0.033(4) 0.026(3) 0.029(4) 0.007(3) 0.008(3) 0.000(3) C4 0.034(4) 0.025(3) 0.037(4) 0.006(3) 0.015(3) -0.001(3) C24 0.041(4) 0.015(3) 0.041(5) 0.001(3) 0.007(3) -0.002(3) C6 0.068(6) 0.016(3) 0.044(5) 0.002(3) 0.015(4) 0.004(3) C27 0.040(4) 0.015(3) 0.047(5) 0.003(3) 0.014(4) 0.001(3) C9 0.038(4) 0.016(3) 0.032(4) -0.001(3) 0.012(3) -0.006(3) C26 0.044(5) 0.015(3) 0.060(5) 0.009(3) 0.024(4) -0.001(3) C23 0.057(5) 0.025(3) 0.030(4) 0.000(3) 0.004(4) -0.002(3) C5 0.050(5) 0.024(4) 0.050(5) 0.006(3) 0.018(4) 0.010(3) C11 0.028(4) 0.053(5) 0.051(5) 0.005(4) 0.018(4) -0.004(3) C22 0.043(5) 0.023(3) 0.048(5) -0.006(3) -0.002(4) -0.001(3) C12 0.036(4) 0.044(4) 0.034(4) -0.003(3) 0.015(3) -0.002(3) C13 0.033(4) 0.030(3) 0.032(4) -0.006(3) 0.007(3) -0.004(3) C25 0.036(4) 0.024(3) 0.062(6) -0.001(3) 0.020(4) -0.010(3) C20 0.038(4) 0.022(3) 0.053(5) -0.001(3) 0.015(4) 0.004(3) C10 0.031(4) 0.038(4) 0.048(5) 0.001(4) 0.007(4) -0.009(3) C7 0.059(5) 0.018(3) 0.042(5) -0.003(3) 0.014(4) -0.004(3) C1 0.039(4) 0.027(3) 0.042(5) -0.002(3) 0.013(4) -0.005(3) C3 0.035(4) 0.042(4) 0.065(6) 0.013(4) 0.008(4) 0.008(3) C21 0.028(4) 0.037(4) 0.087(7) 0.002(4) 0.009(4) 0.005(3) F1 0.092(5) 0.089(5) 0.249(11) -0.107(6) 0.019(6) -0.002(4) C2 0.024(4) 0.052(5) 0.057(6) 0.012(4) 0.003(4) -0.002(3) F2 0.157(8) 0.289(13) 0.279(13) 0.248(11) 0.176(9) 0.172(9) C19 0.040(5) 0.031(4) 0.068(6) -0.009(4) 0.017(4) 0.009(3) B2 0.042(5) 0.028(4) 0.047(6) 0.011(4) 0.011(4) 0.009(4) C29 0.073(7) 0.056(6) 0.074(7) 0.013(5) 0.028(6) 0.025(5) B1 0.028(4) 0.027(4) 0.059(6) 0.006(4) 0.006(4) -0.007(3) C28 0.060(6) 0.058(6) 0.093(9) -0.019(6) -0.005(6) 0.011(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 '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 Co1 N1 110.7(2) . . ? N3 Co1 N5 80.7(2) . . ? N3 Co1 N1 73.2(2) . . ? N8 Co1 N5 87.8(2) . . ? N8 Co1 N1 89.0(2) . . ? N8 Co1 N3 153.5(2) . . ? N8 Co1 N7 116.0(2) . . ? N8 Co1 N9 95.4(2) . 4_575 ? N7 Co1 N5 83.2(2) . . ? N7 Co1 N1 152.4(2) . . ? N7 Co1 N3 86.4(2) . . ? N9 Co1 N5 168.5(2) 4_575 . ? N9 Co1 N1 80.4(2) 4_575 . ? N9 Co1 N3 100.6(2) 4_575 . ? N9 Co1 N7 85.5(2) 4_575 . ? N16 Fe1 N13 88.4(3) . . ? N16 Fe1 N11 88.8(2) . . ? N13 Fe1 N11 88.2(2) . . ? C17 Fe1 N16 179.1(2) . . ? C17 Fe1 N13 91.1(3) . . ? C17 Fe1 N11 91.9(3) . . ? C16 Fe1 N16 91.4(3) . . ? C16 Fe1 N13 92.7(2) . . ? C16 Fe1 N11 179.1(3) . . ? C16 Fe1 C17 87.9(3) . . ? C16 Fe1 C18 87.3(3) . . ? C18 Fe1 N16 92.5(3) . . ? C18 Fe1 N13 179.1(3) . . ? C18 Fe1 N11 91.8(2) . . ? C18 Fe1 C17 88.0(3) . . ? N4 N5 Co1 117.8(4) . . ? C15 N5 Co1 136.9(4) . . ? C15 N5 N4 104.4(5) . . ? N2 N1 Co1 111.8(4) . . ? C1 N1 Co1 138.4(5) . . ? C1 N1 N2 104.6(5) . . ? N1 N2 C4 117.1(5) . . ? C3 N2 N1 110.8(6) . . ? C3 N2 C4 132.0(6) . . ? C8 N3 Co1 122.0(4) . . ? C4 N3 Co1 118.8(4) . . ? C4 N3 C8 119.1(6) . . ? N5 N4 C9 119.6(5) . . ? C13 N4 N5 111.6(5) . . ? C13 N4 C9 128.4(6) . . ? C16 N8 Co1 158.5(5) . . ? N6 N7 Co1 119.2(4) . . ? C12 N7 Co1 135.5(5) . . ? C12 N7 N6 104.8(5) . . ? N7 N6 C9 119.4(5) . . ? C10 N6 N7 112.2(6) . . ? C10 N6 C9 128.3(6) . . ? N15 N16 Fe1 120.3(5) . . ? N15 N16 C24 105.9(6) . . ? C24 N16 Fe1 133.8(5) . . ? C17 N9 Co1 163.4(5) . 4_576 ? N14 N13 Fe1 119.4(4) . . ? C20 N13 Fe1 133.7(5) . . ? C20 N13 N14 106.8(6) . . ? N12 N11 Fe1 119.9(4) . . ? C27 N11 Fe1 133.3(5) . . ? C27 N11 N12 106.8(5) . . ? N16 N15 B1 118.2(6) . . ? C22 N15 N16 110.0(6) . . ? C22 N15 B1 131.8(7) . . ? C28 O2 H2A 100.9 . . ? N13 N14 B1 118.6(6) . . ? C21 N14 N13 108.3(6) . . ? C21 N14 B1 133.1(7) . . ? N11 N12 B1 118.5(5) . . ? C25 N12 N11 109.3(6) . . ? C25 N12 B1 132.2(6) . . ? C29 O1 H1B 111.8 . . ? N9 C17 Fe1 178.1(6) . . ? N8 C16 Fe1 178.8(6) . . ? N10 C18 Fe1 178.4(6) . . ? N3 C8 C9 114.9(5) . . ? N3 C8 C7 121.3(7) . . ? C7 C8 C9 123.7(7) . . ? N5 C15 H15 124.3 . . ? N5 C15 C14 111.4(6) . . ? C14 C15 H15 124.3 . . ? C15 C14 H14 127.3 . . ? C13 C14 C15 105.5(6) . . ? C13 C14 H14 127.3 . . ? N3 C4 N2 113.5(6) . . ? N3 C4 C5 122.9(7) . . ? C5 C4 N2 123.6(7) . . ? N16 C24 H24 125.3 . . ? C23 C24 N16 109.5(7) . . ? C23 C24 H24 125.3 . . ? C5 C6 H6 119.2 . . ? C7 C6 H6 119.2 . . ? C7 C6 C5 121.6(6) . . ? N11 C27 H27 125.4 . . ? N11 C27 C26 109.2(7) . . ? C26 C27 H27 125.4 . . ? N4 C9 C8 111.4(5) . . ? N4 C9 H9 108.2 . . ? N6 C9 N4 109.7(5) . . ? N6 C9 C8 111.2(6) . . ? N6 C9 H9 108.2 . . ? C8 C9 H9 108.2 . . ? C27 C26 H26 126.9 . . ? C25 C26 C27 106.2(6) . . ? C25 C26 H26 126.9 . . ? C24 C23 H23 127.0 . . ? C24 C23 C22 106.0(7) . . ? C22 C23 H23 127.0 . . ? C4 C5 H5 121.6 . . ? C6 C5 C4 116.8(7) . . ? C6 C5 H5 121.6 . . ? C12 C11 H11 127.4 . . ? C10 C11 H11 127.4 . . ? C10 C11 C12 105.3(7) . . ? N15 C22 C23 108.6(7) . . ? N15 C22 H22 125.7 . . ? C23 C22 H22 125.7 . . ? N7 C12 C11 110.7(7) . . ? N7 C12 H12 124.6 . . ? C11 C12 H12 124.6 . . ? N4 C13 C14 107.1(6) . . ? N4 C13 H13 126.5 . . ? C14 C13 H13 126.5 . . ? N12 C25 C26 108.4(6) . . ? N12 C25 H25 125.8 . . ? C26 C25 H25 125.8 . . ? N13 C20 H20 125.0 . . ? N13 C20 C19 110.1(7) . . ? C19 C20 H20 125.0 . . ? N6 C10 C11 106.9(6) . . ? N6 C10 H10 126.5 . . ? C11 C10 H10 126.5 . . ? C8 C7 H7 121.0 . . ? C6 C7 C8 118.0(7) . . ? C6 C7 H7 121.0 . . ? N1 C1 H1 123.8 . . ? N1 C1 C2 112.4(6) . . ? C2 C1 H1 123.8 . . ? N2 C3 H3 126.4 . . ? N2 C3 C2 107.2(7) . . ? C2 C3 H3 126.4 . . ? N14 C21 H21 124.8 . . ? N14 C21 C19 110.3(7) . . ? C19 C21 H21 124.8 . . ? C1 C2 C3 105.0(7) . . ? C1 C2 H2 127.5 . . ? C3 C2 H2 127.5 . . ? C20 C19 H19 127.7 . . ? C21 C19 C20 104.5(7) . . ? C21 C19 H19 127.7 . . ? F3 B2 F4 113.1(8) . . ? F1 B2 F4 107.5(8) . . ? F1 B2 F3 100.4(8) . . ? F2 B2 F4 112.7(7) . . ? F2 B2 F3 113.2(9) . . ? F2 B2 F1 108.9(11) . . ? O1 C29 H29A 109.5 . . ? O1 C29 H29B 109.5 . . ? O1 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N15 B1 N14 106.9(6) . . ? N15 B1 H1A 112.0 . . ? N14 B1 H1A 112.0 . . ? N12 B1 N15 106.9(6) . . ? N12 B1 N14 106.6(7) . . ? N12 B1 H1A 112.0 . . ? 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 . . ? 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 N5 2.150(6) . ? Co1 N1 2.166(6) . ? Co1 N3 2.127(5) . ? Co1 N8 2.054(5) . ? Co1 N7 2.114(5) . ? Co1 N9 2.099(7) 4_575 ? Fe1 N16 1.954(6) . ? Fe1 N13 1.969(6) . ? Fe1 N11 1.977(5) . ? Fe1 C17 1.922(8) . ? Fe1 C16 1.901(6) . ? Fe1 C18 1.920(6) . ? N5 N4 1.370(7) . ? N5 C15 1.338(8) . ? F4 B2 1.365(10) . ? N1 N2 1.382(7) . ? N1 C1 1.322(9) . ? N2 C4 1.397(9) . ? N2 C3 1.349(9) . ? N3 C8 1.353(9) . ? N3 C4 1.317(9) . ? N4 C9 1.465(8) . ? N4 C13 1.349(9) . ? N8 C16 1.160(8) . ? N7 N6 1.358(8) . ? N7 C12 1.341(9) . ? N6 C9 1.458(9) . ? N6 C10 1.340(9) . ? N16 N15 1.364(8) . ? N16 C24 1.373(10) . ? N9 C17 1.154(9) . ? N13 N14 1.366(8) . ? N13 C20 1.351(9) . ? N11 N12 1.356(8) . ? N11 C27 1.352(9) . ? N15 C22 1.330(10) . ? N15 B1 1.542(11) . ? O2 H2A 0.8948 . ? O2 C28 1.411(11) . ? N14 C21 1.334(10) . ? N14 B1 1.554(10) . ? N10 C18 1.138(8) . ? N12 C25 1.350(9) . ? N12 B1 1.537(10) . ? F3 B2 1.363(11) . ? O1 H1B 0.9014 . ? O1 C29 1.399(10) . ? C8 C9 1.509(10) . ? C8 C7 1.388(9) . ? C15 H15 0.9500 . ? C15 C14 1.392(10) . ? C14 H14 0.9500 . ? C14 C13 1.373(9) . ? C4 C5 1.397(9) . ? C24 H24 0.9500 . ? C24 C23 1.369(10) . ? C6 H6 0.9500 . ? C6 C5 1.368(11) . ? C6 C7 1.366(11) . ? C27 H27 0.9500 . ? C27 C26 1.382(10) . ? C9 H9 1.0000 . ? C26 H26 0.9500 . ? C26 C25 1.362(11) . ? C23 H23 0.9500 . ? C23 C22 1.382(12) . ? C5 H5 0.9500 . ? C11 H11 0.9500 . ? C11 C12 1.401(10) . ? C11 C10 1.377(11) . ? C22 H22 0.9500 . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C25 H25 0.9500 . ? C20 H20 0.9500 . ? C20 C19 1.380(10) . ? C10 H10 0.9500 . ? C7 H7 0.9500 . ? C1 H1 0.9500 . ? C1 C2 1.383(10) . ? C3 H3 0.9500 . ? C3 C2 1.383(11) . ? C21 H21 0.9500 . ? C21 C19 1.371(11) . ? F1 B2 1.325(11) . ? C2 H2 0.9500 . ? F2 B2 1.284(11) . ? C19 H19 0.9500 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? B1 H1A 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 N5 N4 C9 2.3(7) . . . . ? Co1 N5 N4 C13 -170.1(4) . . . . ? Co1 N5 C15 C14 168.5(5) . . . . ? Co1 N1 N2 C4 -23.1(7) . . . . ? Co1 N1 N2 C3 160.5(5) . . . . ? Co1 N1 C1 C2 -152.4(6) . . . . ? Co1 N3 C8 C9 -10.1(8) . . . . ? Co1 N3 C8 C7 172.1(6) . . . . ? Co1 N3 C4 N2 11.0(8) . . . . ? Co1 N3 C4 C5 -170.1(6) . . . . ? Co1 N7 N6 C9 3.5(8) . . . . ? Co1 N7 N6 C10 -173.2(5) . . . . ? Co1 N7 C12 C11 171.6(5) . . . . ? Fe1 N16 N15 C22 -179.1(4) . . . . ? Fe1 N16 N15 B1 0.3(7) . . . . ? Fe1 N16 C24 C23 178.4(5) . . . . ? Fe1 N13 N14 C21 -179.9(6) . . . . ? Fe1 N13 N14 B1 -1.4(8) . . . . ? Fe1 N13 C20 C19 -179.9(6) . . . . ? Fe1 N11 N12 C25 178.0(5) . . . . ? Fe1 N11 N12 B1 -1.9(9) . . . . ? Fe1 N11 C27 C26 -176.9(5) . . . . ? N5 N4 C9 N6 -62.7(8) . . . . ? N5 N4 C9 C8 60.8(7) . . . . ? N5 N4 C13 C14 -1.6(8) . . . . ? N5 C15 C14 C13 -1.1(8) . . . . ? N1 N2 C4 N3 8.8(9) . . . . ? N1 N2 C4 C5 -170.1(7) . . . . ? N1 N2 C3 C2 0.0(9) . . . . ? N1 C1 C2 C3 1.8(10) . . . . ? N2 N1 C1 C2 -1.7(8) . . . . ? N2 C4 C5 C6 175.6(7) . . . . ? N2 C3 C2 C1 -1.0(10) . . . . ? N3 C8 C9 N4 -55.8(8) . . . . ? N3 C8 C9 N6 66.9(7) . . . . ? N3 C8 C7 C6 -1.0(11) . . . . ? N3 C4 C5 C6 -3.1(12) . . . . ? N4 N5 C15 C14 0.1(7) . . . . ? N7 N6 C9 N4 59.6(8) . . . . ? N7 N6 C9 C8 -64.0(7) . . . . ? N7 N6 C10 C11 -0.2(9) . . . . ? N6 N7 C12 C11 -0.2(8) . . . . ? N16 N15 C22 C23 0.6(8) . . . . ? N16 N15 B1 N14 56.6(8) . . . . ? N16 N15 B1 N12 -57.3(8) . . . . ? N16 C24 C23 C22 0.7(8) . . . . ? N13 N14 C21 C19 -0.7(10) . . . . ? N13 N14 B1 N15 -55.9(8) . . . . ? N13 N14 B1 N12 58.2(8) . . . . ? N13 C20 C19 C21 0.7(10) . . . . ? N11 N12 C25 C26 -0.9(9) . . . . ? N11 N12 B1 N15 58.0(8) . . . . ? N11 N12 B1 N14 -56.1(8) . . . . ? N11 C27 C26 C25 -1.0(9) . . . . ? N15 N16 C24 C23 -0.3(7) . . . . ? N14 N13 C20 C19 -1.1(9) . . . . ? N14 C21 C19 C20 0.0(11) . . . . ? N12 N11 C27 C26 0.4(8) . . . . ? C8 N3 C4 N2 -172.9(6) . . . . ? C8 N3 C4 C5 6.0(11) . . . . ? C15 N5 N4 C9 173.3(6) . . . . ? C15 N5 N4 C13 0.9(7) . . . . ? C15 C14 C13 N4 1.6(8) . . . . ? C4 N2 C3 C2 -175.6(8) . . . . ? C4 N3 C8 C9 173.9(6) . . . . ? C4 N3 C8 C7 -3.9(10) . . . . ? C24 N16 N15 C22 -0.2(7) . . . . ? C24 N16 N15 B1 179.2(6) . . . . ? C24 C23 C22 N15 -0.8(8) . . . . ? C27 N11 N12 C25 0.3(8) . . . . ? C27 N11 N12 B1 -179.6(7) . . . . ? C27 C26 C25 N12 1.1(9) . . . . ? C9 N4 C13 C14 -173.2(6) . . . . ? C9 N6 C10 C11 -176.5(7) . . . . ? C9 C8 C7 C6 -178.6(7) . . . . ? C5 C6 C7 C8 4.0(12) . . . . ? C22 N15 B1 N14 -124.1(8) . . . . ? C22 N15 B1 N12 122.0(8) . . . . ? C12 N7 N6 C9 177.0(6) . . . . ? C12 N7 N6 C10 0.3(8) . . . . ? C12 C11 C10 N6 0.1(9) . . . . ? C13 N4 C9 N6 108.3(7) . . . . ? C13 N4 C9 C8 -128.2(7) . . . . ? C25 N12 B1 N15 -121.8(8) . . . . ? C25 N12 B1 N14 124.1(8) . . . . ? C20 N13 N14 C21 1.1(9) . . . . ? C20 N13 N14 B1 179.6(7) . . . . ? C10 N6 C9 N4 -124.3(7) . . . . ? C10 N6 C9 C8 112.1(8) . . . . ? C10 C11 C12 N7 0.1(9) . . . . ? C7 C8 C9 N4 121.9(7) . . . . ? C7 C8 C9 N6 -115.4(8) . . . . ? C7 C6 C5 C4 -2.0(12) . . . . ? C1 N1 N2 C4 177.4(6) . . . . ? C1 N1 N2 C3 1.0(8) . . . . ? C3 N2 C4 N3 -175.8(8) . . . . ? C3 N2 C4 C5 5.3(13) . . . . ? C21 N14 B1 N15 122.2(9) . . . . ? C21 N14 B1 N12 -123.7(9) . . . . ? B1 N15 C22 C23 -178.7(7) . . . . ? B1 N14 C21 C19 -178.9(8) . . . . ? B1 N12 C25 C26 179.0(8) . . . . ?