#------------------------------------------------------------------------------ #$Date: 2023-01-28 01:39:13 +0200 (Sat, 28 Jan 2023) $ #$Revision: 280644 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246202.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_7246202 loop_ _publ_author_name 'Wang, Xiuli' 'Wang, Yue' 'Xu, Na' 'Ma, Jianxin' 'Liu, Guocheng' _publ_section_title ; Electrochemical and fluorescence sensing performance of four new coordination polymers tuned by different metal ions and dicarboxylic acids ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D2CE01484J _journal_year 2023 _chemical_formula_moiety 'C64 H48 Co2 N8 O12 S2, 3(H2 O)' _chemical_formula_sum 'C64 H54 Co2 N8 O15 S2' _chemical_formula_weight 1357.13 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-09-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2022-03-02 deposited with the CCDC. 2023-01-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.4327(11) _cell_length_b 9.4880(6) _cell_length_c 35.303(2) _cell_measurement_reflns_used 8571 _cell_measurement_temperature 294.72 _cell_measurement_theta_max 66.51 _cell_measurement_theta_min 3.38 _cell_volume 6509.1(7) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015a)' _diffrn_ambient_temperature 294.72 _diffrn_detector 'charge-coupled device (CCD) area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker APEX II' _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_detector 'Bruker APEX II' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_unetI/netI 0.0892 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 17565 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 67.009 _diffrn_reflns_theta_max 67.009 _diffrn_reflns_theta_min 2.503 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.191 _exptl_absorpt_correction_T_max 0.87 _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. ; _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.385 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2800 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.772 _refine_diff_density_min -0.892 _refine_diff_density_rms 0.132 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 421 _refine_ls_number_reflns 5655 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.1424 _refine_ls_R_factor_gt 0.1054 _refine_ls_shift/su_max 0.640 _refine_ls_shift/su_mean 0.017 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1568P)^2^+36.0389P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2906 _refine_ls_wR_factor_ref 0.3188 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3869 _reflns_number_total 5655 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ce01484j2.cif _cod_data_source_block 1 _cod_original_cell_volume 6509.2(7) _cod_database_code 7246202 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.423 _shelx_estimated_absorpt_t_min 0.369 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All O(H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3. Others Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5) 4.a Free rotating group: O7(H7A,H7B), O8(H8A,H8B) 4.b Secondary CH2 refined with riding coordinates: C26(H26A,H26B), C32(H32A,H32B) 4.c Aromatic/amide H refined with riding coordinates: N3(H3), N4(H4), C5(H5), C7(H7), C10(H10), C13(H13), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31) ; _shelx_res_file ; TITL 1_a.res in Pbca 1.res created by SHELXL-2018/3 at 08:11:51 on 14-Sep-2021 REM Old TITL 1 in Pbca REM SHELXT solution in Pbca: R1 0.236, Rweak 0.029, Alpha 0.075 REM 0.713 for 652 systematic absences, Orientation as input REM Formula found by SHELXT: C33 N4 O8 Co CELL 1.54178 19.4327 9.488 35.3034 90 90 90 ZERR 4 0.0011 0.0006 0.0021 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Co N O S UNIT 256 216 8 32 60 8 ISOR 0.01 0.02 O8 L.S. 5 0 0 PLAN 2 SIZE 0.2 0.22 0.24 TEMP 21.57 CONF BOND MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.156800 36.038898 FVAR 0.22226 CO1 3 0.228197 0.473177 0.840925 11.00000 0.03756 0.02196 = 0.01936 -0.00106 -0.00057 0.00098 S1 6 0.439743 0.249641 0.596025 11.00000 0.05610 0.08623 = 0.09216 -0.02995 -0.00776 0.00143 O1 5 0.350704 0.120343 0.829654 11.00000 0.03803 0.02154 = 0.03062 0.00068 0.00568 0.00059 O2 5 0.301075 0.316686 0.850979 11.00000 0.03698 0.02241 = 0.02828 0.00123 0.00291 0.00582 O3 5 0.348968 0.823446 0.852658 11.00000 0.04058 0.02297 = 0.03109 0.00066 -0.00486 -0.00104 O4 5 0.302792 0.625653 0.830191 11.00000 0.03761 0.02449 = 0.02670 -0.00228 -0.00066 -0.00379 O5 5 0.205016 0.144339 0.631149 11.00000 0.06695 0.03672 = 0.04000 -0.00219 0.00404 -0.00354 N1 4 0.217196 0.433971 0.780008 11.00000 0.04748 0.02500 = 0.02120 -0.01130 -0.00246 0.00119 N2 4 0.218951 -0.001836 0.402707 11.00000 0.04780 0.02759 = 0.01932 0.00873 -0.00129 -0.00099 O6 5 0.298018 -0.083608 0.547432 11.00000 0.10877 0.05354 = 0.04538 -0.01031 -0.00038 -0.00771 C1 1 0.342658 0.692531 0.851542 11.00000 0.02954 0.02941 = 0.02541 -0.00248 0.00467 -0.00268 N3 4 0.227588 0.377645 0.637713 11.00000 0.06615 0.03522 = 0.02107 -0.00229 0.00357 -0.00508 AFIX 43 H3 2 0.254166 0.446074 0.631296 11.00000 -1.20000 AFIX 0 C2 1 0.344781 0.252492 0.831736 11.00000 0.03984 0.02545 = 0.01988 0.00020 0.00131 0.00734 N4 4 0.220424 0.093191 0.544525 11.00000 0.05872 0.07915 = 0.02916 -0.01239 -0.00375 -0.00864 AFIX 43 H4 2 0.210270 0.178015 0.551042 11.00000 -1.20000 AFIX 0 C3 1 0.395663 0.339067 0.809040 11.00000 0.03858 0.02467 = 0.04595 0.00681 0.01506 0.00995 C4 1 0.385724 0.607637 0.878764 11.00000 0.03876 0.02750 = 0.03868 0.00483 -0.00951 -0.00844 C5 1 0.167296 -0.073625 0.417364 11.00000 0.06134 0.04374 = 0.02351 -0.00931 0.00342 -0.02185 AFIX 43 H5 2 0.140276 -0.128565 0.401404 11.00000 -1.20000 AFIX 0 C6 1 0.242509 0.248225 0.625560 11.00000 0.06333 0.04322 = 0.01558 -0.00094 -0.00628 0.00206 C7 1 0.256628 0.073453 0.426054 11.00000 0.05319 0.04684 = 0.02657 0.00568 0.00329 -0.01609 AFIX 43 H7 2 0.293400 0.124278 0.416172 11.00000 -1.20000 AFIX 0 C8 1 0.279579 0.036678 0.555621 11.00000 0.07367 0.04706 = 0.02140 -0.00939 0.00910 -0.00423 C9 1 0.186210 0.417744 0.702509 11.00000 0.05171 0.03033 = 0.02490 -0.00396 0.00427 0.00777 AFIX 6 O7 5 0.476054 0.971891 0.845443 11.00000 0.04993 0.07754 = 0.13086 0.01464 -0.00596 -0.00672 H7A 2 0.512215 1.019091 0.840860 11.00000 -1.50000 H7B 2 0.445067 0.992978 0.829373 11.00000 -1.50000 AFIX 0 C10 1 0.146721 0.351498 0.729508 11.00000 0.05755 0.06831 = 0.02741 0.00535 -0.00585 -0.01456 AFIX 43 H10 2 0.108681 0.298640 0.722179 11.00000 -1.20000 AFIX 0 C11 1 0.310494 0.233643 0.606444 11.00000 0.06322 0.03614 = 0.02816 0.00518 -0.00522 0.00606 C12 1 0.326767 0.131094 0.577316 11.00000 0.05765 0.04128 = 0.02919 0.00062 0.00080 0.00345 C13 1 0.152029 -0.070271 0.455087 11.00000 0.05868 0.06443 = 0.02894 0.00097 0.00549 -0.02246 AFIX 43 H13 2 0.114893 -0.121800 0.464271 11.00000 -1.20000 AFIX 0 C14 1 0.191063 0.008543 0.479536 11.00000 0.04642 0.06131 = 0.02447 -0.00526 0.00073 -0.01030 C15 1 0.163285 0.363056 0.767556 11.00000 0.06329 0.06969 = 0.02255 0.00757 0.00365 -0.01713 AFIX 43 H15 2 0.135060 0.318714 0.785179 11.00000 -1.20000 AFIX 0 C16 1 0.256045 0.498008 0.754408 11.00000 0.05771 0.06020 = 0.02723 -0.00872 0.00450 -0.02091 AFIX 43 H16 2 0.293935 0.549943 0.762417 11.00000 -1.20000 AFIX 0 C17 1 0.428062 0.457174 0.825656 11.00000 0.03206 0.02319 = 0.07318 0.00598 0.01120 0.00198 C18 1 0.421474 0.489698 0.866483 11.00000 0.03316 0.03341 = 0.05313 0.00730 -0.00843 -0.00167 C19 1 0.385726 0.643054 0.916901 11.00000 0.06549 0.05276 = 0.03010 0.00514 -0.01819 -0.01151 AFIX 43 H19 2 0.363500 0.724845 0.924716 11.00000 -1.20000 AFIX 0 C20 1 0.405076 0.305798 0.771053 11.00000 0.06683 0.03805 = 0.05492 -0.00143 0.02514 0.00415 AFIX 43 H20 2 0.384136 0.226632 0.760640 11.00000 -1.20000 AFIX 0 C21 1 0.468443 0.538168 0.801610 11.00000 0.04941 0.03970 = 0.09091 0.00347 0.02642 -0.00592 AFIX 43 H21 2 0.490649 0.616938 0.811428 11.00000 -1.20000 AFIX 0 C22 1 0.367206 0.302435 0.618151 11.00000 0.06864 0.04568 = 0.05261 -0.01416 -0.01996 0.00561 AFIX 43 H22 2 0.366491 0.372263 0.636634 11.00000 -1.20000 AFIX 0 C23 1 0.244510 0.080848 0.464127 11.00000 0.05496 0.06865 = 0.03010 -0.00544 -0.01334 -0.02462 AFIX 43 H23 2 0.272847 0.135370 0.479487 11.00000 -1.20000 AFIX 0 C24 1 0.454635 0.405766 0.893867 11.00000 0.05524 0.02779 = 0.10428 0.01811 -0.02535 0.00000 AFIX 43 H24 2 0.478711 0.325900 0.886277 11.00000 -1.20000 AFIX 0 C25 1 0.394827 0.132009 0.569395 11.00000 0.06553 0.06531 = 0.06133 -0.01717 -0.00136 0.01248 AFIX 43 H25 2 0.415010 0.074233 0.551245 11.00000 -1.20000 AFIX 0 C26 1 0.167883 0.407887 0.661501 11.00000 0.06467 0.04616 = 0.02653 -0.00225 0.00105 0.00639 AFIX 23 H26A 2 0.133892 0.334102 0.658092 11.00000 -1.20000 H26B 2 0.147361 0.496141 0.653455 11.00000 -1.20000 AFIX 0 C27 1 0.446221 0.392522 0.748859 11.00000 0.08927 0.05787 = 0.06710 0.00778 0.05454 0.00247 AFIX 43 H27 2 0.452874 0.372294 0.723345 11.00000 -1.20000 AFIX 0 C28 1 0.241664 0.489621 0.715872 11.00000 0.07805 0.06549 = 0.02446 -0.00364 0.00715 -0.03184 AFIX 43 H28 2 0.270781 0.534409 0.698778 11.00000 -1.20000 AFIX 0 C29 1 0.476768 0.507515 0.764783 11.00000 0.07779 0.04738 = 0.10026 0.01489 0.04692 -0.01399 AFIX 43 H29 2 0.503933 0.565918 0.749816 11.00000 -1.20000 AFIX 0 C30 1 0.451915 0.440169 0.931549 11.00000 0.08096 0.06274 = 0.08090 0.04084 -0.05164 -0.02565 AFIX 43 H30 2 0.473280 0.381969 0.949184 11.00000 -1.20000 AFIX 0 C31 1 0.418311 0.558669 0.943687 11.00000 0.08719 0.06891 = 0.05458 0.01170 -0.03157 -0.01138 AFIX 43 H31 2 0.417284 0.582231 0.969251 11.00000 -1.20000 AFIX 0 C32 1 0.172803 0.012468 0.521441 11.00000 0.07554 0.12010 = 0.02400 -0.01226 0.00582 -0.03529 AFIX 23 H32A 2 0.127130 0.052415 0.524204 11.00000 -1.20000 H32B 2 0.171227 -0.083400 0.530945 11.00000 -1.20000 AFIX 6 O8 5 0.562587 1.129906 0.897160 10.50000 0.05742 0.04697 = 0.14472 -0.01934 -0.02311 0.02026 H8A 2 0.538219 1.063587 0.906200 10.50000 -1.50000 H8B 2 0.550533 1.135062 0.874050 10.50000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in Pbca REM wR2 = 0.3188, GooF = S = 1.074, Restrained GooF = 1.075 for all data REM R1 = 0.1054 for 3869 Fo > 4sig(Fo) and 0.1424 for all 5655 data REM 421 parameters refined using 6 restraints END WGHT 0.1567 36.0919 REM Highest difference peak 1.772, deepest hole -0.892, 1-sigma level 0.132 Q1 1 0.0818 0.2590 0.5399 11.00000 0.05 1.77 Q2 1 0.0009 -0.1431 0.5068 11.00000 0.05 0.84 ; _shelx_res_checksum 75086 _shelx_hkl_file ; 0 -1 0 1.10 0.80 0 1 0 -0.30 0.70 0 2 0 7532.85 583.04 0 3 0 -0.70 2.70 0 4 0 45.40 9.20 0 -5 0 -0.40 2.40 0 -6 0 37.70 5.90 0 -8 0 289.37 24.10 0 -10 0 -0.80 4.00 -1 -1 0 -0.10 0.80 1 1 0 0.10 0.80 -1 -2 0 -0.20 1.70 -1 2 0 -1.80 1.90 1 2 0 0.30 1.70 -1 3 0 -3.30 2.60 1 3 0 0.20 2.50 -1 -3 0 1.80 2.10 -1 4 0 5.10 4.60 1 4 0 -1.50 4.20 -1 -5 0 -0.30 2.60 1 -5 0 -0.40 2.50 1 -6 0 -4.10 2.80 -1 -6 0 -3.20 2.80 -1 -7 0 -5.50 3.20 1 -8 0 -6.00 4.30 -1 -10 0 -7.50 4.00 1 -10 0 -3.80 3.90 -1 -11 0 -0.60 3.60 2 1 0 131.19 10.80 -2 -1 0 138.09 10.90 2 2 0 2361.66 181.18 -2 -2 0 2311.67 181.28 2 3 0 1936.61 141.19 -2 3 0 1815.82 141.19 -2 -3 0 1690.03 141.09 2 4 0 98.09 11.10 -2 4 0 74.39 12.10 -2 -4 0 84.49 9.70 2 -5 0 231.38 18.80 2 -6 0 127.09 11.80 -2 -6 0 136.09 11.80 2 -7 0 46.80 7.10 -2 -7 0 48.90 6.90 2 -8 0 25.10 5.50 -2 -8 0 23.80 5.30 -2 -10 0 2.20 4.30 2 -10 0 5.60 4.00 -2 -11 0 2.20 3.70 3 1 0 1.40 1.20 -3 -1 0 0.30 1.70 3 2 0 0.60 2.20 -3 -2 0 1.90 2.20 -3 -3 0 2.40 2.80 3 3 0 5.20 2.70 -3 -4 0 0.30 2.00 -3 -4 0 0.70 3.70 3 4 0 -6.50 3.90 -3 4 0 -3.60 4.80 -3 -5 0 3.40 4.90 3 -5 0 0.20 4.00 -3 -5 0 1.00 2.40 3 -6 0 -5.90 3.20 -3 -6 0 0.40 2.90 3 -7 0 -4.70 3.40 3 -9 0 -8.70 4.30 -3 -9 0 -7.80 4.60 3 -10 0 -0.80 3.70 -3 -10 0 -4.80 4.10 -4 0 0 2429.36 188.18 -4 -1 0 5013.30 379.96 4 1 0 4800.02 379.76 -4 -2 0 8679.63 656.93 4 2 0 8289.57 656.63 4 -3 0 1043.90 75.39 -4 -3 0 890.11 75.09 -4 -4 0 1867.31 161.28 -4 -4 0 2264.97 160.38 -4 -5 0 36.70 5.10 -4 -5 0 41.40 7.30 -4 -6 0 6.30 3.40 4 -6 0 7.70 3.30 -4 -7 0 -2.90 3.70 4 -7 0 -1.30 3.60 -4 -8 0 30.60 5.90 4 -8 0 39.40 6.00 -4 -9 0 14.80 5.10 4 -9 0 17.50 4.80 -4 -10 0 2.90 4.20 4 -10 0 7.90 3.80 -4 -11 0 5.20 3.60 -5 0 0 2.20 1.90 -5 -1 0 2.20 2.50 5 2 0 8.90 2.60 -5 -2 0 8.10 3.30 -5 -3 0 5.60 3.70 5 3 0 -3.60 3.70 -5 -3 0 7.40 1.80 5 -3 0 3.20 2.20 -5 -4 0 2.20 4.60 5 -4 0 4.50 4.60 -5 -4 0 2.10 2.00 5 -5 0 -1.20 2.60 -5 -5 0 0.00 2.30 -5 -5 0 -4.10 6.10 -5 -6 0 -2.10 3.20 5 -6 0 -0.80 3.30 -5 -7 0 -0.90 4.00 5 -7 0 -2.10 4.00 -5 -8 0 -5.90 4.70 -5 -9 0 -5.30 4.40 5 -9 0 0.80 4.20 5 -10 0 6.60 3.90 -5 -10 0 -5.20 4.00 -5 -11 0 -7.20 3.40 -6 0 0 587.44 46.10 -6 -1 0 44.00 6.50 6 2 0 630.34 53.19 -6 -2 0 728.73 53.99 6 -3 0 2253.87 160.78 -6 -3 0 1940.51 160.28 6 -3 0 2013.80 160.48 -6 -4 0 1210.48 89.19 -6 -4 0 968.30 90.79 6 -4 0 1094.19 89.89 6 -4 0 1308.07 89.59 -6 -5 0 75.39 15.00 6 -5 0 90.09 13.80 6 -6 0 5.00 3.50 -6 -6 0 27.40 10.40 6 -7 0 63.69 8.60 -6 -7 0 56.69 8.00 6 -8 0 27.50 5.00 -6 -8 0 26.80 5.40 6 -9 0 139.09 13.30 -6 -9 0 142.29 13.70 -6 -10 0 19.60 4.70 -7 0 0 4.90 2.50 -7 -1 0 2.70 3.00 7 2 0 -2.30 3.00 -7 -2 0 3.40 1.60 -7 -2 0 -3.30 4.20 7 -3 0 -1.10 3.00 -7 -3 0 2.90 5.30 -7 -3 0 3.90 1.70 7 -3 0 6.80 2.50 -7 -4 0 0.10 2.00 7 -4 0 -3.40 4.30 -7 -4 0 -9.80 6.60 7 -4 0 0.90 2.50 7 -5 0 1.70 6.60 -7 -5 0 -4.00 8.60 7 -5 0 -0.10 2.90 -7 -5 0 -0.30 2.40 -7 -6 0 0.20 12.80 -7 -6 0 -5.40 3.20 7 -6 0 -0.80 3.50 -7 -7 0 -4.40 3.80 7 -7 0 -4.30 4.00 -7 -8 0 -6.30 4.70 7 -8 0 4.00 4.00 7 -9 0 11.30 5.80 -7 -9 0 -4.70 4.70 -7 -10 0 8.70 4.30 -8 0 0 339.17 27.60 -8 1 0 206.08 17.10 -8 -2 0 266.27 22.60 -8 -2 0 315.77 25.40 8 -3 0 897.01 75.69 -8 -3 0 922.91 75.49 8 -3 0 1097.69 76.19 -8 -4 0 22.30 3.80 8 -4 0 24.20 5.60 -8 -4 0 22.70 9.20 8 -4 0 32.20 5.20 -8 -5 0 313.97 27.00 8 -5 0 326.27 27.30 8 -5 0 379.36 29.50 -8 -5 0 356.16 35.10 -8 -6 0 237.08 19.60 8 -6 0 237.38 19.80 8 -7 0 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5.80 1 -4 -30 65.99 11.40 -1 -4 -30 53.49 8.10 1 -5 -30 86.29 12.90 -1 -5 -30 76.79 12.70 1 -6 -30 44.20 8.60 -1 -6 -30 47.60 8.70 1 -7 -30 15.40 6.60 -1 -7 -30 16.50 6.90 2 0 -30 18.00 5.00 -2 0 -30 7.40 4.50 2 -1 -30 23.00 5.60 2 1 -30 24.60 5.60 -2 -1 -30 24.50 5.70 2 -2 30 35.90 12.00 2 -3 -30 56.09 9.80 -2 -3 -30 48.30 7.50 2 -4 -30 92.99 11.90 -2 -4 -30 69.29 11.60 2 -5 -30 14.20 6.30 -2 -5 -30 4.80 6.10 2 -6 -30 0.10 6.80 -2 -6 -30 12.50 7.30 2 -7 -30 9.00 6.30 -2 -7 -30 10.90 6.80 3 0 -30 185.38 17.00 -3 0 -30 181.58 16.60 3 -1 -30 23.40 5.50 3 1 -30 23.50 6.50 -3 -1 -30 16.90 5.70 3 -1 30 19.00 10.10 3 -2 -30 180.48 16.60 3 -2 30 158.78 22.10 3 -3 -30 65.39 10.40 3 -3 30 103.99 18.40 -3 -3 -30 50.59 10.20 3 -4 -30 118.99 13.40 -3 -4 -30 97.29 12.60 3 -4 30 80.99 14.60 3 -5 -30 48.50 8.10 -3 -5 -30 67.69 12.60 -3 -6 -30 32.50 9.80 3 -7 -30 14.40 6.40 4 0 30 27.00 11.20 4 -1 -30 69.89 13.90 4 1 -30 93.59 13.80 4 -2 -30 5.30 5.10 4 -2 30 10.10 10.40 4 -3 -30 41.40 7.10 4 -3 30 39.90 12.00 4 -4 -30 7.40 6.00 4 -4 30 9.80 10.30 4 -5 -30 16.20 6.30 -4 -5 -30 26.20 7.60 4 -6 -30 10.80 6.50 4 -7 -30 6.30 5.90 5 0 -30 196.68 18.10 5 0 30 199.68 25.50 5 1 30 37.20 11.00 5 -1 -30 18.00 5.40 5 1 -30 14.10 5.70 5 -1 30 35.10 11.00 5 -2 -30 129.89 14.00 5 2 -30 145.99 14.30 5 -2 30 128.29 20.80 5 -3 -30 92.99 12.10 5 -3 30 123.39 20.10 5 -4 -30 12.90 5.80 5 -4 30 13.80 10.30 5 -5 -30 39.50 7.50 5 -5 30 66.49 12.50 5 -6 -30 47.70 7.80 5 -7 -30 97.79 12.00 6 0 30 30.60 10.80 6 0 -30 27.70 6.00 6 1 30 90.09 14.60 6 -1 -30 113.09 12.10 6 1 -30 106.39 12.10 6 -1 30 76.59 14.40 6 -2 -30 7.90 5.20 6 -2 30 0.40 10.20 6 2 -30 7.20 5.00 6 -3 -30 20.40 5.70 6 -3 30 24.20 11.60 6 3 -30 27.50 6.20 6 -4 -30 16.30 6.10 6 -4 30 13.10 11.00 6 -5 -30 86.39 11.50 6 -5 30 55.19 12.30 6 -6 -30 18.00 6.30 6 -7 -30 2.10 4.70 6 7 -30 2.20 4.20 7 0 30 152.18 22.70 7 0 -30 174.78 16.30 7 -1 -30 28.70 5.80 7 1 30 50.19 11.80 7 -1 30 35.20 11.40 7 -2 -30 56.19 9.40 7 -2 30 31.60 11.60 7 2 -30 66.09 10.10 7 -3 -30 96.89 12.30 7 3 -30 120.39 12.70 7 -3 30 106.39 19.60 7 -4 -30 10.20 5.60 7 -4 30 12.50 10.40 7 4 -30 10.90 5.10 7 -5 -30 98.59 12.30 7 5 -30 110.99 12.00 7 -5 30 99.49 17.60 7 -6 -30 41.90 6.80 7 6 -30 22.50 7.30 7 -7 -30 109.09 10.30 7 7 -30 76.19 9.60 8 0 -30 15.90 5.00 8 0 30 23.70 11.50 8 1 30 6.50 11.80 8 -1 -30 18.10 5.50 8 1 -30 19.70 5.50 8 -1 30 11.90 10.40 8 -2 -30 13.40 5.10 8 2 -30 10.30 4.80 8 -2 30 -10.00 9.50 8 -3 -30 52.79 10.00 8 -3 30 61.59 12.80 8 3 -30 70.49 10.30 8 -4 -30 8.70 5.50 8 4 -30 9.50 5.00 8 -4 30 6.00 10.20 8 -5 -30 5.20 5.00 8 5 -30 5.00 4.40 8 -5 30 18.00 10.00 8 -6 -30 4.50 5.50 8 6 -30 1.20 4.30 9 0 -30 117.79 13.00 9 0 30 120.69 20.60 9 1 30 8.60 12.50 9 -1 -30 13.30 5.00 9 1 -30 8.80 4.90 9 -1 30 13.70 10.50 9 -2 -30 12.00 4.80 9 -2 30 12.80 10.40 9 2 -30 14.00 4.80 9 -3 -30 134.99 14.50 9 3 -30 149.88 14.10 9 -3 30 133.79 20.20 9 -4 -30 5.50 5.00 9 -4 30 4.10 10.30 9 4 -30 7.40 4.60 9 -5 -30 63.99 9.80 9 -5 30 57.19 11.60 9 5 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5 -2 31 21.70 11.00 5 -3 -31 8.70 5.30 5 -3 31 14.40 10.90 5 -4 -31 12.20 5.80 5 -4 31 10.90 10.10 5 -5 -31 68.59 10.90 5 -6 -31 28.50 6.80 5 -7 -31 27.50 5.10 5 7 -31 7.80 4.20 6 0 -31 7.00 5.00 6 0 31 -2.40 9.60 6 -1 -31 200.48 19.40 6 1 -31 226.08 19.20 6 -2 -31 21.60 5.80 6 -2 31 25.10 10.90 6 2 -31 25.50 6.00 6 -3 -31 22.90 5.70 6 3 -31 34.70 6.10 6 -3 31 26.00 11.40 6 -4 -31 4.10 5.20 6 -4 31 1.00 10.10 6 -5 -31 10.00 5.40 6 -5 31 27.00 10.10 6 -6 -31 14.60 9.90 6 6 -31 20.70 7.20 6 -7 -31 15.10 4.60 6 7 -31 7.40 4.00 7 0 31 0.30 10.70 7 0 -31 6.20 4.50 7 1 31 247.88 30.30 7 -1 -31 289.57 24.40 7 -1 31 247.88 28.90 7 1 -31 319.67 24.30 7 -2 -31 62.49 9.50 7 2 -31 57.79 9.70 7 -2 31 53.19 12.70 7 -3 -31 59.29 9.70 7 -3 31 43.50 12.30 7 3 -31 66.69 10.20 7 -4 -31 1.80 5.00 7 -4 31 13.10 10.30 7 4 -31 0.50 4.70 7 -5 -31 40.10 6.90 7 -5 31 23.40 10.30 7 5 -31 46.00 8.40 7 -6 -31 15.10 5.40 7 6 -31 13.80 4.60 8 0 -31 10.50 4.70 8 0 31 9.00 11.20 8 -1 -31 90.19 11.70 8 1 31 154.48 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-2 34 27.50 9.90 10 -3 -34 12.30 4.50 10 3 -34 14.70 4.30 10 -3 34 20.20 9.00 10 -4 -34 5.30 4.30 10 -4 34 2.10 8.50 10 4 -34 5.70 4.10 11 0 -34 9.50 4.90 11 1 -34 23.40 8.60 11 -1 34 28.60 11.00 11 -2 -34 7.50 4.40 11 2 -34 6.10 4.10 11 -2 34 13.70 9.50 11 -3 -34 6.00 4.50 11 -3 34 15.20 8.60 11 3 -34 14.00 4.20 12 0 -34 4.90 4.40 12 -1 -34 5.80 4.40 12 1 -34 1.10 4.10 12 -1 34 -11.10 10.40 12 -2 -34 1.10 4.50 12 -2 34 0.10 9.20 12 -3 -34 33.40 5.80 12 -3 34 22.30 9.10 13 0 -34 0.60 4.90 13 -1 -34 34.20 5.80 13 -1 34 -19.80 15.30 0 0 -35 -0.90 4.60 0 1 -35 2.40 4.50 0 -1 -35 -1.40 4.60 0 2 -35 15.80 4.70 0 -2 -35 8.40 5.20 0 -3 -35 1.30 5.20 0 -4 -35 67.39 12.20 0 -5 -35 21.80 7.90 1 0 -35 1.60 4.70 -1 0 -35 0.10 4.70 -1 1 -35 14.70 4.90 1 -1 -35 15.90 5.20 -1 -1 -35 15.40 5.20 1 1 -35 13.20 4.90 1 -2 -35 187.38 17.10 -1 2 -35 181.28 16.20 1 2 -35 180.78 16.20 -1 -2 -35 167.98 18.30 1 -3 -35 10.60 5.40 -1 -3 -35 6.10 5.70 1 3 -35 8.40 4.50 1 -4 -35 50.19 7.90 1 -5 -35 3.40 7.20 1 -6 -35 95.99 13.20 -2 0 -35 4.10 5.10 2 0 -35 4.10 4.70 -2 1 -35 13.50 4.80 2 -1 -35 9.80 5.00 -2 -1 -35 19.20 5.70 2 1 -35 14.90 5.10 2 -2 -35 7.10 5.10 -2 2 -35 7.10 4.30 2 2 -35 8.70 4.70 -2 -2 -35 4.50 5.50 2 -3 -35 0.40 5.20 2 3 -35 9.70 4.60 -2 -3 -35 12.80 6.20 2 -4 -35 39.30 7.50 -2 -4 -35 59.69 9.60 2 -5 -35 1.70 6.70 2 -6 -35 35.00 7.20 2 6 -35 23.30 4.70 -3 0 -35 -1.20 5.30 3 0 -35 5.80 4.90 -3 1 -35 41.80 6.80 3 -1 -35 48.80 8.70 3 1 -35 55.39 8.90 3 -2 -35 22.60 5.60 -3 2 -35 22.20 5.20 3 2 -35 27.60 5.60 3 -3 -35 6.70 5.20 3 3 -35 8.80 4.60 3 -4 -35 48.70 7.60 3 4 -35 49.00 8.00 3 -5 -35 22.30 6.90 3 5 -35 15.20 4.50 3 6 -35 15.60 4.20 4 0 -35 4.30 4.80 4 -1 -35 48.40 9.00 4 1 -35 50.99 8.90 4 -2 -35 19.00 5.50 4 2 -35 19.00 5.20 4 -3 -35 1.30 5.10 4 3 -35 6.10 4.50 4 -4 -35 13.70 5.60 4 4 -35 13.40 4.50 4 -5 -35 0.50 5.70 4 5 -35 0.40 4.00 5 0 -35 9.20 4.90 5 -1 -35 124.79 12.70 5 1 -35 123.39 13.10 5 -2 -35 12.90 4.80 5 2 -35 13.80 5.00 5 -3 -35 23.50 5.80 5 3 -35 26.90 5.50 5 -4 -35 38.50 6.80 5 4 -35 44.50 7.70 5 -5 -35 15.70 5.70 5 5 -35 14.00 4.30 6 0 -35 7.80 4.80 6 -1 -35 44.70 8.30 6 1 -35 29.20 5.60 6 -2 -35 53.79 8.60 6 2 -35 55.59 8.70 6 -3 -35 3.80 4.70 6 3 -35 -0.30 4.30 6 -4 -35 3.50 7.20 6 4 -35 5.50 4.30 6 -5 -35 30.40 5.80 6 5 -35 27.20 4.90 7 0 -35 6.30 4.50 7 -1 -35 201.58 18.60 7 1 -35 225.38 18.80 7 -2 -35 7.00 4.50 7 2 -35 4.10 4.50 7 -3 -35 22.20 5.20 7 3 -35 25.70 5.10 7 -4 -35 11.70 4.80 7 4 -35 6.40 4.20 7 -5 -35 10.00 4.70 7 5 -35 11.10 4.10 8 0 -35 1.00 4.00 8 -1 -35 22.30 4.70 8 1 -35 25.80 5.30 8 -2 -35 11.10 4.30 8 2 -35 8.10 4.30 8 -3 -35 12.90 4.70 8 3 -35 6.60 4.30 8 -4 -35 2.60 4.30 8 4 -35 -0.50 3.80 9 0 -35 2.20 4.00 9 -1 -35 165.28 15.20 9 1 -35 171.88 15.40 9 -2 -35 8.10 4.30 9 2 -35 -0.80 3.90 9 -2 35 9.30 10.80 9 -3 -35 35.30 5.60 9 3 -35 29.30 5.20 9 -4 -35 -0.80 4.20 9 4 -35 -4.30 3.80 10 0 -35 4.20 3.90 10 -1 -35 15.00 6.30 10 1 -35 17.70 7.30 10 -2 -35 -1.60 4.10 10 2 -35 0.00 3.90 10 -2 35 4.90 9.00 10 -3 -35 26.10 5.00 10 3 -35 16.60 4.50 10 -3 35 12.60 8.80 11 0 -35 -2.50 4.00 11 -1 -35 69.29 9.20 11 1 -35 59.99 8.20 11 -2 -35 15.00 4.60 11 2 -35 4.10 4.10 11 -2 35 7.00 8.90 11 -3 -35 53.59 8.30 11 3 -35 49.90 7.80 12 0 -35 -1.60 4.30 12 -1 -35 17.30 4.70 12 1 -35 13.80 4.60 12 -2 -35 -0.80 4.40 12 2 -35 -2.00 4.70 0 0 -36 3.00 4.60 0 -1 -36 -6.40 4.70 0 1 -36 3.20 4.50 0 -2 -36 11.30 5.10 0 2 -36 4.10 4.20 0 -3 -36 9.30 5.30 0 3 -36 2.50 4.10 0 -4 -36 48.80 8.50 0 -5 -36 37.20 9.50 1 0 -36 27.80 5.70 -1 0 -36 35.30 5.90 1 -1 -36 4.00 4.80 -1 1 -36 -2.90 4.40 1 1 -36 2.20 4.50 -1 -1 -36 2.90 5.10 1 -2 -36 224.08 19.30 -1 2 -36 207.58 18.60 -1 -2 -36 207.68 19.80 1 2 -36 222.68 18.80 -1 3 -36 2.30 3.90 1 -3 -36 3.50 5.20 1 3 -36 0.20 4.00 -1 -3 -36 2.70 6.60 1 -4 -36 194.48 19.20 1 4 -36 166.18 16.60 -1 -4 -36 227.58 20.60 -2 0 -36 -2.30 4.90 2 0 -36 5.70 4.60 -2 1 -36 -0.60 4.80 2 -1 -36 4.70 4.80 2 1 -36 12.00 4.70 -2 -1 -36 2.60 5.40 -2 2 -36 1.40 4.20 2 -2 -36 8.90 4.80 2 2 -36 8.70 4.60 -2 -2 -36 9.20 5.80 2 -3 -36 -1.00 4.90 -2 3 -36 -1.60 3.80 2 3 -36 2.90 4.20 2 -4 -36 0.00 7.30 2 4 -36 8.40 4.20 2 -5 -36 -0.90 6.60 2 5 -36 -5.90 3.70 3 0 -36 54.79 9.20 3 -1 -36 1.60 4.50 -3 1 -36 1.20 5.00 3 1 -36 -0.70 4.30 -3 2 -36 125.69 12.90 3 -2 -36 129.09 13.60 3 2 -36 142.99 13.40 -3 3 -36 3.50 6.70 3 -3 -36 10.00 5.10 3 3 -36 2.10 4.20 3 -4 -36 96.19 17.20 3 4 -36 78.69 9.30 3 -5 -36 34.70 7.20 3 5 -36 26.20 4.70 4 0 -36 18.00 5.20 4 -1 -36 19.10 5.10 4 1 -36 21.30 5.10 4 -2 -36 6.70 4.70 4 2 -36 10.80 4.50 4 -3 -36 2.10 4.90 4 3 -36 6.00 4.30 4 -4 -36 17.80 6.00 4 4 -36 20.70 5.30 4 -5 -36 36.20 7.00 4 5 -36 36.60 6.70 5 0 -36 169.78 15.70 5 -1 -36 3.90 4.60 5 1 -36 5.60 4.50 5 -2 -36 28.50 5.60 5 2 -36 31.20 5.40 5 -3 -36 3.30 4.60 5 3 -36 3.70 4.20 5 -4 -36 36.60 6.40 5 4 -36 27.70 5.30 5 -5 -36 36.40 6.30 5 5 -36 35.20 5.10 6 0 -36 4.90 4.40 6 -1 -36 10.30 4.40 6 1 -36 8.40 4.60 6 -2 -36 11.20 4.70 6 2 -36 4.20 4.30 6 -3 -36 7.10 4.60 6 3 -36 2.90 4.10 6 -4 -36 8.60 4.90 6 4 -36 11.20 4.10 6 -5 -36 -4.20 4.50 6 5 -36 6.20 3.90 7 0 -36 126.09 12.40 7 -1 -36 5.70 4.30 7 1 -36 9.10 4.30 7 -2 -36 13.70 4.40 7 2 -36 9.40 4.10 7 3 -36 3.30 5.10 7 -4 -36 5.30 4.60 7 4 -36 5.90 4.00 8 0 -36 2.40 3.90 8 -1 -36 20.80 4.70 8 1 -36 22.20 4.70 8 -2 -36 -2.90 3.90 8 2 -36 4.80 4.10 8 -3 -36 6.20 4.40 8 3 -36 8.00 4.00 8 -4 -36 0.50 4.10 8 4 -36 -1.10 3.80 9 0 -36 43.00 7.70 9 -1 -36 0.50 6.60 9 -2 -36 3.50 4.20 9 2 -36 3.30 3.90 9 -3 -36 16.00 4.50 9 3 -36 11.40 4.10 10 0 -36 7.50 3.90 10 -1 -36 -2.30 4.00 10 1 -36 1.00 3.80 10 -2 -36 5.00 4.20 10 2 -36 -0.90 3.80 10 -3 -36 1.60 3.90 10 3 -36 0.10 3.80 11 0 -36 8.50 4.40 11 -1 -36 7.20 4.20 11 1 -36 2.80 3.90 11 -2 -36 11.50 4.20 11 2 -36 -4.90 3.80 12 0 -36 13.30 4.90 0 0 -37 0.80 4.50 0 -1 -37 0.10 4.80 0 1 -37 -1.70 4.20 0 -2 -37 0.00 5.10 0 2 -37 2.10 4.10 0 3 -37 1.20 3.90 0 -3 -37 17.50 6.10 0 -4 -37 65.19 10.20 0 4 -37 46.70 7.30 0 5 -37 -0.70 3.50 -1 0 -37 -1.10 4.60 1 0 -37 2.30 4.50 -1 1 -37 2.20 4.30 1 -1 -37 0.60 4.70 1 1 -37 5.20 4.50 -1 -1 -37 0.70 5.00 -1 2 -37 4.00 4.20 1 -2 -37 7.30 5.10 1 2 -37 5.40 4.20 -1 -2 -37 4.80 8.30 1 3 -37 3.20 4.00 -1 -3 -37 10.80 6.90 1 -4 -37 69.29 9.60 -1 5 -37 2.50 3.50 1 5 -37 -1.60 3.40 -2 0 -37 -2.10 5.00 2 0 -37 6.50 4.60 2 -1 -37 14.90 5.00 -2 1 -37 12.50 5.20 -2 -1 -37 11.70 6.70 2 1 -37 15.90 4.80 -2 2 -37 2.70 4.40 2 -2 -37 7.30 5.00 2 2 -37 5.10 4.20 -2 3 -37 -2.70 3.80 2 -3 -37 0.20 6.10 2 3 -37 -2.30 3.90 2 -4 -37 18.70 6.50 -2 4 -37 12.80 4.00 2 4 -37 10.40 4.00 2 -5 -37 25.20 7.40 -2 5 -37 -3.50 3.70 2 5 -37 -1.20 3.50 3 0 -37 8.00 4.60 3 -1 -37 5.00 4.70 3 1 -37 1.20 4.40 -3 2 -37 -3.80 4.80 3 -2 -37 5.40 4.70 3 2 -37 10.00 4.50 3 -3 -37 7.30 5.80 -3 3 -37 -2.40 4.20 3 3 -37 4.80 4.20 -3 4 -37 28.10 5.30 3 -4 -37 50.19 7.50 3 4 -37 40.20 7.20 3 -5 -37 22.50 6.60 3 5 -37 2.00 3.70 4 0 -37 -0.80 4.30 4 -1 -37 9.70 4.90 4 1 -37 17.30 4.70 4 -2 -37 0.80 4.40 4 2 -37 7.50 4.30 4 3 -37 20.60 4.60 4 -4 -37 11.70 5.50 -4 4 -37 -7.80 5.20 4 4 -37 9.90 4.00 4 -5 -37 19.10 5.80 4 5 -37 0.20 3.60 5 0 -37 5.30 4.30 5 -1 -37 21.10 4.80 5 1 -37 21.10 4.80 5 -2 -37 -0.60 4.30 5 2 -37 5.60 4.20 5 -3 -37 9.00 5.30 5 3 -37 1.80 5.80 5 -4 -37 21.80 5.60 5 4 -37 15.50 4.30 6 0 -37 2.00 4.10 6 -1 -37 23.80 4.90 6 1 -37 26.30 5.00 6 -2 -37 4.70 4.40 6 2 -37 3.70 3.90 6 -3 -37 29.60 5.50 6 3 -37 25.70 4.80 6 -4 -37 5.50 4.90 6 4 -37 2.40 3.80 7 0 -37 1.90 3.80 7 -1 -37 18.50 4.80 7 1 -37 24.40 4.80 7 -2 -37 11.70 8.80 7 2 -37 10.10 8.60 7 -3 -37 12.40 4.60 7 3 -37 6.60 3.90 7 -4 -37 7.10 4.60 7 4 -37 1.80 3.70 8 -1 -37 20.70 5.90 8 1 -37 24.90 6.10 8 -2 -37 10.20 4.20 8 2 -37 -0.30 3.80 8 -3 -37 32.60 5.30 8 3 -37 29.80 5.00 9 0 -37 0.70 3.80 9 -1 -37 14.40 4.40 9 1 -37 15.00 4.20 9 -2 -37 -0.70 4.00 9 2 -37 2.40 3.70 9 -3 -37 14.90 4.30 9 3 -37 8.70 4.90 10 0 -37 -1.70 3.90 10 -1 -37 16.90 4.40 10 1 -37 9.40 4.00 10 -2 -37 1.00 4.10 10 2 -37 -3.20 3.90 11 0 -37 -2.30 4.00 0 0 -38 35.40 5.90 0 1 -38 0.60 4.30 0 -1 -38 -3.40 5.80 0 -2 -38 181.88 16.60 0 2 -38 155.88 17.70 0 3 -38 2.50 3.80 0 -3 -38 2.70 6.70 0 4 -38 59.59 7.40 1 0 -38 22.20 5.10 1 -1 -38 -3.60 4.50 -1 -1 -38 2.30 5.20 1 1 -38 3.80 4.20 1 -2 -38 5.30 5.50 -1 2 -38 -1.60 4.00 1 2 -38 3.60 4.00 -1 -2 -38 2.50 6.00 -1 3 -38 2.70 3.90 1 -3 -38 13.80 6.00 1 3 -38 9.20 3.90 1 -4 -38 23.50 8.00 1 4 -38 4.20 3.70 -2 0 -38 93.99 12.00 2 0 -38 100.29 10.60 2 -1 -38 3.80 4.50 -2 1 -38 0.10 4.90 2 1 -38 0.80 4.20 -2 2 -38 53.59 9.10 2 2 -38 68.39 8.20 -2 3 -38 -4.40 4.10 2 -3 -38 -1.00 5.40 2 3 -38 1.30 3.70 -2 4 -38 42.80 5.80 2 4 -38 51.29 6.80 3 0 -38 2.40 4.20 3 -1 -38 5.20 4.40 3 1 -38 2.60 4.10 3 -2 -38 0.70 7.40 3 2 -38 5.70 4.00 3 -3 -38 10.80 5.30 -3 3 -38 7.30 4.90 3 3 -38 10.50 4.10 3 -4 -38 12.40 6.10 3 4 -38 -0.30 3.60 4 0 -38 104.59 10.90 4 -1 -38 5.10 4.30 4 1 -38 7.50 4.30 4 2 -38 24.10 5.50 4 -3 -38 7.30 4.90 4 3 -38 5.00 3.90 4 -4 -38 38.70 6.60 4 4 -38 27.20 4.80 5 0 -38 8.80 4.30 5 -1 -38 13.60 4.60 5 1 -38 11.80 4.40 5 -2 -38 4.40 4.60 5 2 -38 6.70 6.00 5 -3 -38 15.30 5.10 5 3 -38 11.00 4.00 5 -4 -38 20.00 5.30 5 4 -38 3.30 3.70 6 0 -38 34.50 6.00 6 1 -38 4.70 5.90 6 -2 -38 15.20 4.50 6 2 -38 15.40 4.30 6 -3 -38 7.80 4.50 6 3 -38 2.50 3.70 7 0 -38 5.30 3.90 7 -1 -38 42.80 7.40 7 1 -38 36.00 6.70 7 -2 -38 4.20 4.20 7 2 -38 4.50 3.80 7 -3 -38 18.90 4.70 7 3 -38 14.30 4.10 8 0 -38 6.40 3.80 8 -1 -38 4.60 4.10 8 1 -38 0.10 3.50 8 -2 -38 10.70 4.30 8 2 -38 7.70 3.80 9 0 -38 3.10 3.60 9 -1 -38 28.10 5.00 9 1 -38 31.20 4.70 9 -2 -38 11.70 4.10 9 2 -38 0.30 3.60 0 0 -39 0.00 4.50 0 -1 -39 1.80 5.10 0 1 -39 3.20 4.10 0 2 -39 19.60 4.50 0 -2 -39 24.00 6.30 0 -3 -39 16.50 8.40 0 3 -39 -0.90 3.50 0 4 -39 44.00 6.80 -1 0 -39 -4.80 5.10 1 0 -39 -3.90 4.20 -1 1 -39 -1.40 4.50 1 -1 -39 1.70 4.40 -1 -1 -39 -10.40 5.50 1 1 -39 0.30 4.00 1 -2 -39 20.30 5.60 -1 2 -39 20.00 4.80 1 2 -39 20.40 4.50 -1 3 -39 -7.20 3.80 1 -3 -39 7.50 6.60 1 3 -39 1.10 3.70 -1 4 -39 -6.60 5.30 1 4 -39 3.70 3.50 2 0 -39 3.80 5.20 2 -1 -39 9.20 4.50 -2 1 -39 0.30 6.40 2 1 -39 6.20 4.20 2 -2 -39 20.60 5.40 -2 2 -39 13.70 5.10 2 2 -39 14.60 4.20 2 -3 -39 16.50 6.20 2 4 -39 28.70 4.60 3 0 -39 -4.20 4.40 3 -1 -39 1.80 4.20 3 1 -39 0.60 3.90 3 -2 -39 3.10 4.60 3 2 -39 2.30 3.70 3 -3 -39 6.40 5.40 3 3 -39 -1.40 3.70 3 4 -39 -0.80 3.50 4 0 -39 4.40 4.10 4 -1 -39 48.10 7.70 4 1 -39 37.10 7.10 4 -2 -39 0.50 4.50 4 2 -39 6.80 3.80 4 -3 -39 17.20 5.30 4 3 -39 0.50 3.60 5 0 -39 -0.20 3.90 5 -1 -39 10.60 4.30 5 1 -39 8.70 4.00 5 -2 -39 1.50 4.20 5 2 -39 1.80 3.70 5 -3 -39 7.50 4.80 5 3 -39 1.10 3.60 6 0 -39 1.60 3.70 6 -1 -39 75.99 9.40 6 1 -39 71.49 8.60 6 -2 -39 4.20 4.20 6 2 -39 -1.40 3.50 6 -3 -39 10.60 4.60 6 3 -39 6.10 3.60 7 0 -39 2.50 3.70 7 -1 -39 3.60 4.10 7 1 -39 6.30 3.70 7 -2 -39 4.50 3.90 7 2 -39 0.10 3.60 8 0 -39 -1.40 3.60 8 -1 -39 36.60 6.90 8 1 -39 40.70 6.60 0 0 -40 38.40 6.30 0 1 -40 -5.50 4.10 0 -1 -40 5.70 5.60 0 -2 -40 47.80 9.40 0 2 -40 32.10 5.30 0 3 -40 -0.60 3.80 1 0 -40 17.40 4.80 -1 0 -40 9.30 6.60 -1 1 -40 -0.40 4.90 1 -1 -40 -4.00 4.70 1 1 -40 -5.60 3.90 1 -2 -40 44.20 6.90 -1 2 -40 37.80 5.80 1 2 -40 27.90 5.00 1 3 -40 -6.00 3.50 2 0 -40 9.90 4.30 2 -1 -40 -2.90 4.30 2 1 -40 2.50 3.90 2 -2 -40 27.40 5.70 2 2 -40 23.70 4.50 2 3 -40 -2.10 3.40 3 0 -40 7.20 4.10 3 -1 -40 5.60 4.30 3 1 -40 4.90 3.70 3 -2 -40 23.60 5.30 3 2 -40 17.40 4.10 3 -3 -40 10.10 5.90 3 3 -40 6.80 3.60 4 0 -40 22.20 4.70 4 -1 -40 1.50 4.00 4 1 -40 4.10 3.60 4 -2 -40 21.30 5.00 4 2 -40 13.60 4.10 5 0 -40 89.59 9.50 5 -1 -40 13.60 4.30 5 1 -40 3.60 3.80 5 -2 -40 9.30 4.40 5 2 -40 6.40 3.70 6 0 -40 43.20 7.00 6 -1 -40 12.90 4.40 6 1 -40 13.10 4.00 7 0 -40 67.19 8.10 0 1 -41 -4.90 5.50 1 0 -41 -0.90 4.40 1 -1 -41 -6.10 6.20 1 1 -41 0.20 4.20 1 2 -41 0.60 4.00 2 0 -41 7.70 4.20 2 -1 -41 1.20 4.80 2 1 -41 3.50 4.00 2 2 -41 -4.50 3.70 3 0 -41 4.90 3.90 3 -1 -41 1.80 4.40 3 1 -41 -2.90 3.70 3 2 -41 -1.10 3.50 4 0 -41 1.80 3.80 4 -1 -41 4.70 4.20 4 1 -41 -2.20 3.60 5 0 -41 5.10 3.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 80181 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 0.22820(6) 0.47318(12) 0.84092(3) 0.0263(4) Uani 1 1 d . . . . . S1 S 0.43974(14) 0.2496(3) 0.59602(10) 0.0782(9) Uani 1 1 d . . . . . O1 O 0.3507(3) 0.1203(5) 0.82965(14) 0.0301(11) Uani 1 1 d . . . . . O2 O 0.3011(3) 0.3167(5) 0.85098(13) 0.0292(11) Uani 1 1 d . . . . . O3 O 0.3490(3) 0.8234(5) 0.85266(14) 0.0315(11) Uani 1 1 d . . . . . O4 O 0.3028(3) 0.6257(5) 0.83019(13) 0.0296(11) Uani 1 1 d . . . . . O5 O 0.2050(3) 0.1443(6) 0.63115(16) 0.0479(15) Uani 1 1 d . . . . . N1 N 0.2172(3) 0.4340(6) 0.78001(17) 0.0312(14) Uani 1 1 d . . . . . N2 N 0.2190(3) -0.0018(6) 0.40271(17) 0.0316(14) Uani 1 1 d . . . . . O6 O 0.2980(4) -0.0836(8) 0.54743(19) 0.069(2) Uani 1 1 d . . . . . C1 C 0.3427(4) 0.6925(8) 0.85154(19) 0.0281(15) Uani 1 1 d . . . . . N3 N 0.2276(4) 0.3776(7) 0.63771(17) 0.0408(17) Uani 1 1 d . . . . . H3 H 0.254166 0.446074 0.631296 0.049 Uiso 1 1 calc R U . . . C2 C 0.3448(4) 0.2525(7) 0.83174(19) 0.0284(15) Uani 1 1 d . . . . . N4 N 0.2204(4) 0.0932(10) 0.5445(2) 0.056(2) Uani 1 1 d . . . . . H4 H 0.210270 0.178015 0.551042 0.067 Uiso 1 1 calc R U . . . C3 C 0.3957(4) 0.3391(8) 0.8090(2) 0.0364(18) Uani 1 1 d . . . . . C4 C 0.3857(4) 0.6076(8) 0.8788(2) 0.0350(18) Uani 1 1 d . . . . . C5 C 0.1673(5) -0.0736(9) 0.4174(2) 0.043(2) Uani 1 1 d . . . . . H5 H 0.140276 -0.128565 0.401404 0.051 Uiso 1 1 calc R U . . . C6 C 0.2425(5) 0.2482(9) 0.6256(2) 0.041(2) Uani 1 1 d . . . . . C7 C 0.2566(5) 0.0735(9) 0.4261(2) 0.042(2) Uani 1 1 d . . . . . H7 H 0.293400 0.124278 0.416172 0.051 Uiso 1 1 calc R U . . . C8 C 0.2796(5) 0.0367(10) 0.5556(2) 0.047(2) Uani 1 1 d . . . . . C9 C 0.1862(4) 0.4177(8) 0.7025(2) 0.0356(18) Uani 1 1 d . . . . . O7 O 0.4761(4) 0.9719(9) 0.8454(3) 0.086(3) Uani 1 1 d G . . . . H7A H 0.512215 1.019091 0.840860 0.129 Uiso 1 1 d G U . . . H7B H 0.445067 0.992978 0.829373 0.129 Uiso 1 1 d G U . . . C10 C 0.1467(5) 0.3515(11) 0.7295(2) 0.051(2) Uani 1 1 d . . . . . H10 H 0.108681 0.298640 0.722179 0.061 Uiso 1 1 calc R U . . . C11 C 0.3105(5) 0.2336(9) 0.6064(2) 0.043(2) Uani 1 1 d . . . . . C12 C 0.3268(5) 0.1311(9) 0.5773(2) 0.043(2) Uani 1 1 d . . . . . C13 C 0.1520(5) -0.0703(11) 0.4551(2) 0.051(2) Uani 1 1 d . . . . . H13 H 0.114893 -0.121800 0.464271 0.061 Uiso 1 1 calc R U . . . C14 C 0.1911(4) 0.0085(10) 0.4795(2) 0.044(2) Uani 1 1 d . . . . . C15 C 0.1633(5) 0.3631(11) 0.7676(2) 0.052(2) Uani 1 1 d . . . . . H15 H 0.135060 0.318714 0.785179 0.062 Uiso 1 1 calc R U . . . C16 C 0.2560(5) 0.4980(10) 0.7544(2) 0.048(2) Uani 1 1 d . . . . . H16 H 0.293935 0.549943 0.762417 0.058 Uiso 1 1 calc R U . . . C17 C 0.4281(4) 0.4572(8) 0.8257(3) 0.043(2) Uani 1 1 d . . . . . C18 C 0.4215(4) 0.4897(8) 0.8665(3) 0.0399(19) Uani 1 1 d . . . . . C19 C 0.3857(5) 0.6431(10) 0.9169(2) 0.049(2) Uani 1 1 d . . . . . H19 H 0.363500 0.724845 0.924716 0.059 Uiso 1 1 calc R U . . . C20 C 0.4051(5) 0.3058(10) 0.7711(3) 0.053(2) Uani 1 1 d . . . . . H20 H 0.384136 0.226632 0.760640 0.064 Uiso 1 1 calc R U . . . C21 C 0.4684(5) 0.5382(10) 0.8016(3) 0.060(3) Uani 1 1 d . . . . . H21 H 0.490649 0.616938 0.811428 0.072 Uiso 1 1 calc R U . . . C22 C 0.3672(5) 0.3024(10) 0.6182(3) 0.056(2) Uani 1 1 d . . . . . H22 H 0.366491 0.372263 0.636634 0.067 Uiso 1 1 calc R U . . . C23 C 0.2445(5) 0.0808(11) 0.4641(2) 0.051(2) Uani 1 1 d . . . . . H23 H 0.272847 0.135370 0.479487 0.061 Uiso 1 1 calc R U . . . C24 C 0.4546(5) 0.4058(9) 0.8939(4) 0.062(3) Uani 1 1 d . . . . . H24 H 0.478711 0.325900 0.886277 0.075 Uiso 1 1 calc R U . . . C25 C 0.3948(6) 0.1320(12) 0.5694(3) 0.064(3) Uani 1 1 d . . . . . H25 H 0.415010 0.074233 0.551245 0.077 Uiso 1 1 calc R U . . . C26 C 0.1679(5) 0.4079(10) 0.6615(2) 0.046(2) Uani 1 1 d . . . . . H26A H 0.133892 0.334102 0.658092 0.055 Uiso 1 1 calc R U . . . H26B H 0.147361 0.496141 0.653455 0.055 Uiso 1 1 calc R U . . . C27 C 0.4462(6) 0.3925(11) 0.7489(3) 0.071(3) Uani 1 1 d . . . . . H27 H 0.452874 0.372294 0.723345 0.086 Uiso 1 1 calc R U . . . C28 C 0.2417(6) 0.4896(11) 0.7159(2) 0.056(3) Uani 1 1 d . . . . . H28 H 0.270781 0.534409 0.698778 0.067 Uiso 1 1 calc R U . . . C29 C 0.4768(6) 0.5075(11) 0.7648(4) 0.075(4) Uani 1 1 d . . . . . H29 H 0.503933 0.565918 0.749816 0.090 Uiso 1 1 calc R U . . . C30 C 0.4519(6) 0.4402(12) 0.9315(4) 0.075(4) Uani 1 1 d . . . . . H30 H 0.473280 0.381969 0.949184 0.090 Uiso 1 1 calc R U . . . C31 C 0.4183(6) 0.5587(13) 0.9437(3) 0.070(3) Uani 1 1 d . . . . . H31 H 0.417284 0.582231 0.969251 0.084 Uiso 1 1 calc R U . . . C32 C 0.1728(6) 0.0125(14) 0.5214(2) 0.073(3) Uani 1 1 d . . . . . H32A H 0.127130 0.052415 0.524204 0.088 Uiso 1 1 calc R U . . . H32B H 0.171227 -0.083400 0.530945 0.088 Uiso 1 1 calc R U . . . O8 O 0.5626(8) 1.1299(16) 0.8972(6) 0.083(5) Uani 0.5 1 d G U P . . H8A H 0.538219 1.063587 0.906200 0.125 Uiso 0.5 1 d G U P . . H8B H 0.550533 1.135062 0.874050 0.125 Uiso 0.5 1 d G U P . . 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 0.0376(7) 0.0220(6) 0.0194(6) -0.0011(4) -0.0006(5) 0.0010(5) S1 0.0561(15) 0.086(2) 0.092(2) -0.0299(17) -0.0078(14) 0.0014(15) O1 0.038(3) 0.022(2) 0.031(3) 0.001(2) 0.006(2) 0.001(2) O2 0.037(3) 0.022(2) 0.028(3) 0.001(2) 0.003(2) 0.006(2) O3 0.041(3) 0.023(2) 0.031(3) 0.001(2) -0.005(2) -0.001(2) O4 0.038(3) 0.024(2) 0.027(2) -0.002(2) -0.001(2) -0.004(2) O5 0.067(4) 0.037(3) 0.040(3) -0.002(3) 0.004(3) -0.004(3) N1 0.047(4) 0.025(3) 0.021(3) -0.011(3) -0.002(3) 0.001(3) N2 0.048(4) 0.028(3) 0.019(3) 0.009(3) -0.001(3) -0.001(3) O6 0.109(6) 0.054(4) 0.045(4) -0.010(3) 0.000(4) -0.008(4) C1 0.030(4) 0.029(4) 0.025(4) -0.002(3) 0.005(3) -0.003(3) N3 0.066(5) 0.035(4) 0.021(3) -0.002(3) 0.004(3) -0.005(3) C2 0.040(4) 0.025(4) 0.020(3) 0.000(3) 0.001(3) 0.007(3) N4 0.059(5) 0.079(6) 0.029(4) -0.012(4) -0.004(3) -0.009(4) C3 0.039(4) 0.025(4) 0.046(5) 0.007(3) 0.015(4) 0.010(3) C4 0.039(4) 0.027(4) 0.039(4) 0.005(3) -0.010(3) -0.008(3) C5 0.061(5) 0.044(5) 0.024(4) -0.009(4) 0.003(4) -0.022(4) C6 0.063(5) 0.043(5) 0.016(3) -0.001(3) -0.006(3) 0.002(5) C7 0.053(5) 0.047(5) 0.027(4) 0.006(4) 0.003(4) -0.016(4) C8 0.074(7) 0.047(5) 0.021(4) -0.009(4) 0.009(4) -0.004(5) C9 0.052(5) 0.030(4) 0.025(4) -0.004(3) 0.004(3) 0.008(4) O7 0.050(4) 0.078(6) 0.131(8) 0.015(5) -0.006(5) -0.007(4) C10 0.058(5) 0.068(6) 0.027(4) 0.005(4) -0.006(4) -0.015(5) C11 0.063(5) 0.036(4) 0.028(4) 0.005(3) -0.005(4) 0.006(4) C12 0.058(5) 0.041(5) 0.029(4) 0.001(4) 0.001(4) 0.003(4) C13 0.059(6) 0.064(6) 0.029(4) 0.001(4) 0.005(4) -0.022(5) C14 0.046(5) 0.061(5) 0.024(4) -0.005(4) 0.001(4) -0.010(4) C15 0.063(6) 0.070(6) 0.023(4) 0.008(4) 0.004(4) -0.017(5) C16 0.058(5) 0.060(5) 0.027(4) -0.009(4) 0.004(4) -0.021(5) C17 0.032(4) 0.023(4) 0.073(6) 0.006(4) 0.011(4) 0.002(3) C18 0.033(4) 0.033(4) 0.053(5) 0.007(4) -0.008(4) -0.002(3) C19 0.065(6) 0.053(5) 0.030(4) 0.005(4) -0.018(4) -0.012(5) C20 0.067(6) 0.038(5) 0.055(6) -0.001(4) 0.025(5) 0.004(4) C21 0.049(5) 0.040(5) 0.091(8) 0.003(5) 0.026(5) -0.006(4) C22 0.069(6) 0.046(5) 0.053(6) -0.014(4) -0.020(5) 0.006(5) C23 0.055(5) 0.069(6) 0.030(4) -0.005(4) -0.013(4) -0.025(5) C24 0.055(6) 0.028(4) 0.104(9) 0.018(5) -0.025(6) 0.000(4) C25 0.066(7) 0.065(7) 0.061(6) -0.017(5) -0.001(5) 0.012(6) C26 0.065(6) 0.046(5) 0.027(4) -0.002(4) 0.001(4) 0.006(4) C27 0.089(8) 0.058(6) 0.067(7) 0.008(5) 0.055(6) 0.002(6) C28 0.078(7) 0.065(6) 0.024(4) -0.004(4) 0.007(4) -0.032(5) C29 0.078(8) 0.047(6) 0.100(9) 0.015(6) 0.047(7) -0.014(6) C30 0.081(8) 0.063(7) 0.081(8) 0.041(6) -0.052(7) -0.026(6) C31 0.087(8) 0.069(7) 0.055(6) 0.012(6) -0.032(6) -0.011(7) C32 0.076(7) 0.120(10) 0.024(4) -0.012(5) 0.006(5) -0.035(7) O8 0.057(8) 0.047(8) 0.145(13) -0.019(9) -0.023(9) 0.020(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 O1 Co1 N1 81.8(2) 8_665 . ? O1 Co1 N2 92.6(2) 8_665 7_566 ? O2 Co1 O1 175.9(2) . 8_665 ? O2 Co1 O3 88.3(2) . 8_655 ? O2 Co1 O4 93.0(2) . . ? O2 Co1 N1 96.5(2) . . ? O2 Co1 N2 88.6(2) . 7_566 ? O3 Co1 O1 88.06(19) 8_655 8_665 ? O3 Co1 N1 90.5(2) 8_655 . ? O3 Co1 N2 80.3(2) 8_655 7_566 ? O4 Co1 O1 90.7(2) . 8_665 ? O4 Co1 O3 178.3(2) . 8_655 ? O4 Co1 N1 90.4(2) . . ? O4 Co1 N2 98.7(2) . 7_566 ? N1 Co1 N2 169.4(2) . 7_566 ? C22 S1 C25 91.3(5) . . ? C2 O1 Co1 125.5(5) . 8_655 ? C2 O2 Co1 136.0(5) . . ? C1 O3 Co1 126.5(5) . 8_665 ? C1 O4 Co1 132.3(5) . . ? C15 N1 Co1 119.4(5) . . ? C15 N1 C16 117.3(7) . . ? C16 N1 Co1 122.4(5) . . ? C5 N2 Co1 120.9(5) . 7_565 ? C7 N2 Co1 120.5(5) . 7_565 ? C7 N2 C5 117.3(7) . . ? O3 C1 O4 125.7(7) . . ? O3 C1 C4 117.2(6) . . ? O4 C1 C4 117.1(6) . . ? C6 N3 H3 118.7 . . ? C6 N3 C26 122.6(8) . . ? C26 N3 H3 118.7 . . ? O1 C2 C3 116.7(6) . . ? O2 C2 O1 125.4(7) . . ? O2 C2 C3 117.9(6) . . ? C8 N4 H4 119.8 . . ? C8 N4 C32 120.3(10) . . ? C32 N4 H4 119.9 . . ? C17 C3 C2 120.1(7) . . ? C20 C3 C2 118.2(7) . . ? C20 C3 C17 121.5(8) . . ? C18 C4 C1 120.7(7) . . ? C18 C4 C19 119.9(8) . . ? C19 C4 C1 119.3(7) . . ? N2 C5 H5 118.8 . . ? N2 C5 C13 122.4(7) . . ? C13 C5 H5 118.8 . . ? O5 C6 N3 123.6(8) . . ? O5 C6 C11 121.2(8) . . ? N3 C6 C11 115.1(8) . . ? N2 C7 H7 118.3 . . ? N2 C7 C23 123.3(8) . . ? C23 C7 H7 118.3 . . ? O6 C8 N4 123.9(9) . . ? O6 C8 C12 119.9(9) . . ? N4 C8 C12 116.2(8) . . ? C10 C9 C26 120.7(8) . . ? C28 C9 C10 115.5(7) . . ? C28 C9 C26 123.8(8) . . ? H7A O7 H7B 109.5 . . ? C9 C10 H10 119.8 . . ? C9 C10 C15 120.4(8) . . ? C15 C10 H10 119.8 . . ? C12 C11 C6 125.2(8) . . ? C22 C11 C6 122.8(8) . . ? C22 C11 C12 111.4(8) . . ? C11 C12 C8 129.2(8) . . ? C25 C12 C8 119.9(8) . . ? C25 C12 C11 110.8(8) . . ? C5 C13 H13 119.8 . . ? C5 C13 C14 120.4(8) . . ? C14 C13 H13 119.8 . . ? C13 C14 C32 119.8(8) . . ? C23 C14 C13 116.5(8) . . ? C23 C14 C32 123.7(8) . . ? N1 C15 C10 123.2(8) . . ? N1 C15 H15 118.4 . . ? C10 C15 H15 118.4 . . ? N1 C16 H16 119.1 . . ? N1 C16 C28 121.8(8) . . ? C28 C16 H16 119.1 . . ? C3 C17 C18 122.1(7) . . ? C21 C17 C3 115.9(9) . . ? C21 C17 C18 122.0(8) . . ? C4 C18 C17 121.1(7) . . ? C4 C18 C24 118.1(9) . . ? C24 C18 C17 120.7(8) . . ? C4 C19 H19 119.3 . . ? C4 C19 C31 121.3(10) . . ? C31 C19 H19 119.3 . . ? C3 C20 H20 120.5 . . ? C27 C20 C3 119.0(9) . . ? C27 C20 H20 120.5 . . ? C17 C21 H21 118.6 . . ? C29 C21 C17 122.7(10) . . ? C29 C21 H21 118.6 . . ? S1 C22 H22 123.3 . . ? C11 C22 S1 113.4(7) . . ? C11 C22 H22 123.3 . . ? C7 C23 H23 120.0 . . ? C14 C23 C7 120.0(8) . . ? C14 C23 H23 120.0 . . ? C18 C24 H24 119.5 . . ? C30 C24 C18 120.9(10) . . ? C30 C24 H24 119.5 . . ? S1 C25 H25 123.5 . . ? C12 C25 S1 113.1(8) . . ? C12 C25 H25 123.5 . . ? N3 C26 C9 112.3(7) . . ? N3 C26 H26A 109.1 . . ? N3 C26 H26B 109.1 . . ? C9 C26 H26A 109.1 . . ? C9 C26 H26B 109.1 . . ? H26A C26 H26B 107.9 . . ? C20 C27 H27 120.3 . . ? C29 C27 C20 119.5(10) . . ? C29 C27 H27 120.3 . . ? C9 C28 C16 121.8(8) . . ? C9 C28 H28 119.1 . . ? C16 C28 H28 119.1 . . ? C21 C29 C27 121.4(9) . . ? C21 C29 H29 119.3 . . ? C27 C29 H29 119.3 . . ? C24 C30 H30 119.4 . . ? C31 C30 C24 121.2(9) . . ? C31 C30 H30 119.4 . . ? C19 C31 H31 120.8 . . ? C30 C31 C19 118.5(11) . . ? C30 C31 H31 120.7 . . ? N4 C32 C14 114.2(8) . . ? N4 C32 H32A 108.7 . . ? N4 C32 H32B 108.7 . . ? C14 C32 H32A 108.7 . . ? C14 C32 H32B 108.7 . . ? H32A C32 H32B 107.6 . . ? H8A O8 H8B 104.4 . . ? 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 O1 2.112(5) 8_665 ? Co1 O2 2.082(5) . ? Co1 O3 2.107(5) 8_655 ? Co1 O4 2.083(5) . ? Co1 N1 2.193(6) . ? Co1 N2 2.205(6) 7_566 ? S1 C22 1.688(11) . ? S1 C25 1.700(11) . ? O1 C2 1.261(8) . ? O2 C2 1.247(8) . ? O3 C1 1.249(8) . ? O4 C1 1.253(8) . ? O5 C6 1.241(10) . ? N1 C15 1.320(11) . ? N1 C16 1.325(11) . ? N2 C5 1.319(10) . ? N2 C7 1.314(10) . ? O6 C8 1.231(11) . ? C1 C4 1.508(10) . ? N3 H3 0.8600 . ? N3 C6 1.333(11) . ? N3 C26 1.461(11) . ? C2 C3 1.515(10) . ? N4 H4 0.8600 . ? N4 C8 1.328(12) . ? N4 C32 1.452(12) . ? C3 C17 1.413(12) . ? C3 C20 1.390(12) . ? C4 C18 1.387(12) . ? C4 C19 1.388(11) . ? C5 H5 0.9300 . ? C5 C13 1.365(11) . ? C6 C11 1.490(13) . ? C7 H7 0.9300 . ? C7 C23 1.366(11) . ? C8 C12 1.493(13) . ? C9 C10 1.376(11) . ? C9 C26 1.494(10) . ? C9 C28 1.360(12) . ? O7 H7A 0.8488 . ? O7 H7B 0.8512 . ? C10 H10 0.9300 . ? C10 C15 1.386(11) . ? C11 C12 1.451(11) . ? C11 C22 1.346(13) . ? C12 C25 1.352(14) . ? C13 H13 0.9300 . ? C13 C14 1.371(12) . ? C14 C23 1.358(13) . ? C14 C32 1.522(11) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C16 C28 1.391(12) . ? C17 C18 1.480(13) . ? C17 C21 1.388(12) . ? C18 C24 1.409(12) . ? C19 H19 0.9300 . ? C19 C31 1.391(13) . ? C20 H20 0.9300 . ? C20 C27 1.389(13) . ? C21 H21 0.9300 . ? C21 C29 1.342(16) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C24 C30 1.371(16) . ? C25 H25 0.9300 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27 0.9300 . ? C27 C29 1.363(16) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C30 C31 1.369(17) . ? C31 H31 0.9300 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? O8 H8A 0.8497 . ? O8 H8B 0.8502 . ? 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 O1 C2 O2 23.1(10) 8_655 . . . ? Co1 O1 C2 C3 -157.4(5) 8_655 . . . ? Co1 O2 C2 O1 -127.4(7) . . . . ? Co1 O2 C2 C3 53.0(10) . . . . ? Co1 O3 C1 O4 30.3(10) 8_665 . . . ? Co1 O3 C1 C4 -148.4(5) 8_665 . . . ? Co1 O4 C1 O3 -126.9(7) . . . . ? Co1 O4 C1 C4 51.8(9) . . . . ? Co1 N1 C15 C10 170.0(8) . . . . ? Co1 N1 C16 C28 -169.7(8) . . . . ? Co1 N2 C5 C13 -166.6(8) 7_565 . . . ? Co1 N2 C7 C23 167.1(8) 7_565 . . . ? O1 C2 C3 C17 -135.0(7) . . . . ? O1 C2 C3 C20 50.0(10) . . . . ? O2 C2 C3 C17 44.6(10) . . . . ? O2 C2 C3 C20 -130.4(8) . . . . ? O3 C1 C4 C18 -133.9(8) . . . . ? O3 C1 C4 C19 50.4(10) . . . . ? O4 C1 C4 C18 47.3(10) . . . . ? O4 C1 C4 C19 -128.5(8) . . . . ? O5 C6 C11 C12 32.2(12) . . . . ? O5 C6 C11 C22 -138.2(9) . . . . ? N1 C16 C28 C9 1.4(16) . . . . ? N2 C5 C13 C14 -0.6(15) . . . . ? N2 C7 C23 C14 -0.3(16) . . . . ? O6 C8 C12 C11 -143.1(9) . . . . ? O6 C8 C12 C25 40.0(13) . . . . ? C1 C4 C18 C17 10.3(11) . . . . ? C1 C4 C18 C24 -173.1(7) . . . . ? C1 C4 C19 C31 172.7(8) . . . . ? N3 C6 C11 C12 -151.3(8) . . . . ? N3 C6 C11 C22 38.3(11) . . . . ? C2 C3 C17 C18 8.4(11) . . . . ? C2 C3 C17 C21 -173.7(7) . . . . ? C2 C3 C20 C27 173.6(8) . . . . ? N4 C8 C12 C11 40.5(12) . . . . ? N4 C8 C12 C25 -136.4(9) . . . . ? C3 C17 C18 C4 -112.0(9) . . . . ? C3 C17 C18 C24 71.5(11) . . . . ? C3 C17 C21 C29 -0.1(14) . . . . ? C3 C20 C27 C29 0.4(16) . . . . ? C4 C18 C24 C30 -0.3(14) . . . . ? C4 C19 C31 C30 1.3(16) . . . . ? C5 N2 C7 C23 -0.3(13) . . . . ? C5 C13 C14 C23 -0.1(15) . . . . ? C5 C13 C14 C32 179.3(10) . . . . ? C6 N3 C26 C9 98.3(9) . . . . ? C6 C11 C12 C8 11.2(13) . . . . ? C6 C11 C12 C25 -171.7(8) . . . . ? C6 C11 C22 S1 171.3(7) . . . . ? C7 N2 C5 C13 0.8(13) . . . . ? C8 N4 C32 C14 -80.4(13) . . . . ? C8 C12 C25 S1 178.2(7) . . . . ? C9 C10 C15 N1 -1.3(16) . . . . ? C10 C9 C26 N3 -134.5(8) . . . . ? C10 C9 C28 C16 -1.6(15) . . . . ? C11 C12 C25 S1 0.8(11) . . . . ? C12 C11 C22 S1 -0.3(10) . . . . ? C13 C14 C23 C7 0.5(15) . . . . ? C13 C14 C32 N4 176.7(10) . . . . ? C15 N1 C16 C28 -1.0(14) . . . . ? C16 N1 C15 C10 1.0(14) . . . . ? C17 C3 C20 C27 -1.3(13) . . . . ? C17 C18 C24 C30 176.2(9) . . . . ? C17 C21 C29 C27 -0.8(18) . . . . ? C18 C4 C19 C31 -3.1(13) . . . . ? C18 C17 C21 C29 177.8(10) . . . . ? C18 C24 C30 C31 -1.5(16) . . . . ? C19 C4 C18 C17 -174.0(7) . . . . ? C19 C4 C18 C24 2.6(12) . . . . ? C20 C3 C17 C18 -176.7(8) . . . . ? C20 C3 C17 C21 1.1(12) . . . . ? C20 C27 C29 C21 0.6(18) . . . . ? C21 C17 C18 C4 70.3(11) . . . . ? C21 C17 C18 C24 -106.2(10) . . . . ? C22 S1 C25 C12 -0.8(9) . . . . ? C22 C11 C12 C8 -177.4(9) . . . . ? C22 C11 C12 C25 -0.3(11) . . . . ? C23 C14 C32 N4 -4.0(16) . . . . ? C24 C30 C31 C19 1.0(17) . . . . ? C25 S1 C22 C11 0.6(8) . . . . ? C26 N3 C6 O5 4.9(12) . . . . ? C26 N3 C6 C11 -171.4(7) . . . . ? C26 C9 C10 C15 -178.9(9) . . . . ? C26 C9 C28 C16 178.8(9) . . . . ? C28 C9 C10 C15 1.5(14) . . . . ? C28 C9 C26 N3 45.0(12) . . . . ? C32 N4 C8 O6 0.2(14) . . . . ? C32 N4 C8 C12 176.5(8) . . . . ? C32 C14 C23 C7 -178.8(10) . . . . ?