#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:59:01 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266095 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707199.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_7707199 loop_ _publ_author_name 'Liang, Shuai' 'Ge, Fa-Yuan' 'Ren, Shuang-Shuang' 'Lei, Ming-Yuan' 'Gao, Xiang-Jing' 'Zheng, He-Gen' _publ_section_title ; Molecular engineering in a family of pillared-layered metal-organic frameworks for tuning gas adsorption behavior. ; _journal_issue 21 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7409 _journal_page_last 7416 _journal_paper_doi 10.1039/d1dt00431j _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C54 Co2 N8 O8' _chemical_formula_sum 'C54 H36 Co2 N8 O8' _chemical_formula_weight 1042.77 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _audit_creation_date 2020-08-04 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2021-02-01 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.92(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.079(4) _cell_length_b 10.058(2) _cell_length_c 31.296(6) _cell_measurement_reflns_used 9837 _cell_measurement_temperature 190.07 _cell_measurement_theta_max 53.80 _cell_measurement_theta_min 2.42 _cell_volume 5998(2) _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 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 190.07 _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_unetI/netI 0.0604 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 36906 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.922 _diffrn_reflns_theta_min 2.309 _exptl_absorpt_coefficient_mu 3.272 _exptl_absorpt_correction_T_max 0.7506 _exptl_absorpt_correction_T_min 0.5378 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1404 before and 0.0754 after correction. The Ratio of minimum to maximum transmission is 0.7165. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.155 _exptl_crystal_description block _exptl_crystal_F_000 2136 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.766 _refine_diff_density_min -0.607 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 760 _refine_ls_number_reflns 10693 _refine_ls_number_restraints 330 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0882 _refine_ls_R_factor_gt 0.0679 _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^)+(0.1130P)^2^+9.5003P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1870 _refine_ls_wR_factor_ref 0.2024 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7835 _reflns_number_total 10693 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00431j2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 7707197--7707200.cif.' _cod_database_code 7707199 _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 0.828 _shelx_estimated_absorpt_t_min 0.590 _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints C48' \\sim C46 \\sim C45 \\sim C45' \\sim C49' \\sim C48 \\sim C46' \\sim C49 \\sim C53' \\sim C54' \\sim C54 \\sim C53 \\sim C51' \\sim C50' \\sim C50 \\sim C51: within 2.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.8A 2. Others Sof(C50')=Sof(C51')=Sof(C53')=Sof(C54')=1-FVAR(1) Sof(C50)=Sof(C51)=Sof(C53)=Sof(C54)=FVAR(1) Sof(C45')=Sof(C46')=Sof(C48')=Sof(C49')=1-FVAR(2) Sof(C45)=Sof(C46)=Sof(C48)=Sof(C49)=FVAR(2) Sof(C29')=Sof(C30')=Sof(C32')=Sof(C33')=1-FVAR(3) Sof(C29)=Sof(C30)=Sof(C32)=Sof(C33)=FVAR(3) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in P2/n 11.res created by SHELXL-2018/3 at 10:36:54 on 04-Aug-2020 CELL 1.34139 19.0792 10.0578 31.2962 90 92.915 90 ZERR 4 0.004 0.002 0.006 0 0.03 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H Co N O DISP C 0.0148 0.007 57.7477 DISP Co -0.6671 2.8827 21740.9299 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 UNIT 216 144 8 32 32 SIMU 0.01 0.02 2.8 C48' C46 C45 C45' C49' C48 C46' C49 C53' C54' C54 C53 = C51' C50' C50 C51 L.S. 15 0 121 PLAN 69 SIZE 0.18 0.1 0.06 TEMP -83.08 CONF BOND $H MORE -1 ABIN fmap 2 acta OMIT 5 3 0 OMIT -12 3 25 REM REM REM WGHT 0.113000 9.500300 FVAR 0.24599 0.64889 0.71931 0.45630 CO1 3 0.399026 0.247325 0.192462 11.00000 0.01205 0.01028 = 0.02712 0.00011 0.00304 -0.00030 CO2 3 0.900286 0.796094 0.192718 11.00000 0.01217 0.01129 = 0.02707 0.00026 0.00157 0.00088 O1 5 0.905657 0.008403 0.195104 11.00000 0.01119 0.01759 = 0.04429 -0.00021 0.00360 0.00258 O2 5 0.803105 -0.088780 0.190713 11.00000 0.01693 0.01477 = 0.04356 -0.00136 0.00187 -0.00021 O3 5 0.922922 0.482258 0.226343 11.00000 0.03586 0.03143 = 0.08842 0.01187 -0.01747 -0.00778 O4 5 0.848102 0.616173 0.189941 11.00000 0.02505 0.01262 = 0.03418 0.00029 0.00116 -0.00138 O5 5 0.415583 0.560374 0.152911 11.00000 0.02916 0.02981 = 0.07926 0.01196 0.01833 0.00836 O6 5 0.349636 0.429045 0.192779 11.00000 0.02333 0.00763 = 0.03868 0.00247 0.00482 0.00233 O7 5 0.405997 1.033881 0.192307 11.00000 0.01660 0.01399 = 0.04176 -0.00060 0.00451 -0.00044 O8 5 0.302680 1.131327 0.191857 11.00000 0.01873 0.00865 = 0.04569 0.00021 0.00138 0.00077 N1 4 0.508066 0.286794 0.188592 11.00000 0.01967 0.01417 = 0.04501 0.00201 0.00568 -0.00071 N2 4 0.522425 0.405400 0.169531 11.00000 0.02438 0.02214 = 0.06110 0.00616 0.01028 -0.00105 N3 4 0.027778 0.636073 0.215683 11.00000 0.02497 0.02348 = 0.04837 0.00432 0.00090 0.00143 N4 4 0.009973 0.754669 0.197783 11.00000 0.01706 0.01610 = 0.04351 0.00606 0.00188 0.00033 N5 4 0.899169 0.797364 0.261109 11.00000 0.01353 0.01526 = 0.03272 0.00065 0.00298 0.00037 N6 4 0.891561 0.760792 0.623323 11.00000 0.02369 0.02454 = 0.03132 -0.00093 0.00762 -0.00401 N7 4 0.401363 0.242217 0.260787 11.00000 0.01601 0.01664 = 0.03047 -0.00100 0.00228 -0.00087 N8 4 0.399503 0.196506 0.623810 11.00000 0.02549 0.02643 = 0.02999 -0.00058 0.00175 -0.00107 C1 1 0.839521 0.015622 0.193260 11.00000 0.01528 0.01291 = 0.02795 0.00168 -0.00058 0.00298 C2 1 0.866569 0.504466 0.204821 11.00000 0.02159 0.02336 = 0.05065 0.00189 0.00188 0.00090 C3 1 0.804998 0.149067 0.194297 11.00000 0.01579 0.01303 = 0.02891 0.00123 0.00195 -0.00176 C4 1 0.847401 0.261126 0.198639 11.00000 0.01561 0.01564 = 0.04834 0.00173 0.00529 0.00180 C5 1 0.817699 0.387152 0.197751 11.00000 0.01589 0.01508 = 0.04705 0.00392 0.00285 -0.00077 C6 1 0.746362 0.401399 0.192962 11.00000 0.01903 0.01339 = 0.03749 -0.00097 0.00431 -0.00165 C7 1 0.702140 0.289374 0.189672 11.00000 0.01328 0.01497 = 0.03589 0.00005 0.00422 -0.00371 C8 1 0.732673 0.162861 0.190422 11.00000 0.01655 0.01334 = 0.03748 -0.00168 0.00472 0.00342 C9 1 0.592952 0.422984 0.167084 11.00000 0.01686 0.02953 = 0.07200 0.00885 0.00884 0.00173 C10 1 0.625825 0.308903 0.184950 11.00000 0.01709 0.01513 = 0.05179 0.00090 0.00298 0.00307 C11 1 0.569960 0.227709 0.195679 11.00000 0.01221 0.01717 = 0.04088 -0.00084 0.00263 -0.00008 C12 1 0.364744 0.538809 0.176178 11.00000 0.01808 0.02167 = 0.05570 -0.00814 0.00298 0.00327 C13 1 0.339951 1.027554 0.191808 11.00000 0.01745 0.01177 = 0.03385 -0.00203 0.00398 -0.00243 C14 1 0.317411 0.656252 0.184311 11.00000 0.01743 0.01013 = 0.05318 0.00218 0.00325 0.00022 C15 1 0.347130 0.782713 0.184301 11.00000 0.01695 0.01229 = 0.05695 -0.00029 0.00078 0.00246 C16 1 0.305528 0.893459 0.190515 11.00000 0.01722 0.01229 = 0.03605 0.00279 0.00157 0.00082 C17 1 0.233900 0.879161 0.195443 11.00000 0.01993 0.01406 = 0.03442 0.00052 0.00200 -0.00030 C18 1 0.203618 0.751597 0.195403 11.00000 0.01608 0.01694 = 0.04159 0.00283 0.00257 0.00329 C19 1 0.247007 0.640920 0.190796 11.00000 0.01861 0.01672 = 0.04286 0.00212 -0.00076 0.00180 C20 1 0.097882 0.618815 0.217515 11.00000 0.02050 0.02299 = 0.05799 0.00459 0.00275 0.00018 C21 1 0.127707 0.731496 0.200099 11.00000 0.01934 0.01417 = 0.04950 0.00319 0.00564 -0.00495 C22 1 0.071170 0.813996 0.190729 11.00000 0.01891 0.01676 = 0.03803 0.00307 0.00447 0.00404 C23 1 0.951700 0.846975 0.286395 11.00000 0.02303 0.02736 = 0.03217 -0.00409 0.00235 -0.00578 C24 1 0.948712 0.853494 0.330363 11.00000 0.02890 0.03758 = 0.03653 -0.00473 0.00303 -0.00547 C25 1 0.889026 0.807276 0.350056 11.00000 0.02801 0.02104 = 0.03089 -0.00182 0.00569 0.00392 C26 1 0.833976 0.761071 0.323644 11.00000 0.02442 0.02201 = 0.03481 0.00247 0.00166 0.00481 C27 1 0.841228 0.756867 0.279881 11.00000 0.01667 0.02916 = 0.03345 0.00295 0.00076 0.00212 C28 1 0.885186 0.806782 0.397125 11.00000 0.03894 0.03167 = 0.03318 -0.00205 0.00686 -0.00094 PART 1 C29 1 0.950088 0.816857 0.422545 41.00000 0.04027 0.07768 = 0.02285 0.00376 -0.00201 -0.02174 PART 2 C29' 1 0.912323 0.905326 0.422317 -41.00000 0.08111 0.04887 = 0.03819 0.00307 0.01160 -0.03272 C30' 1 0.909513 0.903735 0.466331 -41.00000 0.06485 0.04336 = 0.03900 0.00125 0.00565 -0.02231 PART 1 C30 1 0.949203 0.815451 0.466053 41.00000 0.04667 0.09955 = 0.02932 0.01011 -0.00084 -0.02149 PART 0 C31 1 0.881390 0.797101 0.486632 11.00000 0.04410 0.04425 = 0.03396 -0.00171 0.00907 -0.00032 PART 2 C32' 1 0.844688 0.696626 0.461528 -41.00000 0.03508 0.02761 = 0.03426 -0.00522 0.01104 -0.00316 PART 1 C32 1 0.824625 0.794304 0.460744 41.00000 0.04111 0.11999 = 0.03509 -0.01062 0.01123 -0.01613 PART 2 C33' 1 0.846717 0.702545 0.417621 -41.00000 0.03331 0.02255 = 0.02843 -0.00048 0.00470 0.00227 PART 1 C33 1 0.827722 0.801218 0.417035 41.00000 0.03718 0.12148 = 0.02793 0.00662 0.00281 -0.00345 PART 0 C34 1 0.842935 0.696636 0.599045 11.00000 0.03629 0.04862 = 0.03888 -0.00370 0.00350 -0.01317 C35 1 0.837229 0.707224 0.555356 11.00000 0.04723 0.06406 = 0.03887 -0.00074 0.00236 -0.01718 C36 1 0.883327 0.788365 0.534196 11.00000 0.04189 0.03783 = 0.03381 0.00047 0.00757 0.00083 C37 1 0.932487 0.856382 0.559445 11.00000 0.08164 0.06176 = 0.03166 0.00083 0.00496 -0.03508 C38 1 0.935544 0.837889 0.603446 11.00000 0.07215 0.05629 = 0.03305 -0.00215 0.01098 -0.03046 C39 1 0.456864 0.195446 0.283733 11.00000 0.02397 0.05371 = 0.03393 0.00590 0.00258 0.00794 C40 1 0.458481 0.180535 0.327678 11.00000 0.02643 0.05873 = 0.03614 0.00328 0.00174 0.01320 C41 1 0.399917 0.215920 0.349901 11.00000 0.02495 0.03796 = 0.02844 -0.00430 0.00317 -0.00233 C42 1 0.341770 0.258506 0.325578 11.00000 0.02098 0.04218 = 0.03739 -0.00292 0.00478 -0.00014 C43 1 0.344567 0.270927 0.282177 11.00000 0.01916 0.04193 = 0.03087 -0.00201 0.00281 0.00291 C44 1 0.399816 0.202331 0.396917 11.00000 0.03093 0.05187 = 0.03212 0.00138 0.00275 0.00100 PART 1 C45 1 0.462101 0.212931 0.422468 31.00000 0.03587 0.12673 = 0.03555 -0.00094 0.00296 -0.00405 PART 2 C45' 1 0.438875 0.112901 0.421372 -31.00000 0.04239 0.12015 = 0.03360 0.00083 0.00449 0.00263 PART 1 C46 1 0.461777 0.206249 0.466396 31.00000 0.03765 0.12857 = 0.03599 0.00007 0.00570 -0.00304 PART 2 C46' 1 0.438295 0.111870 0.465103 -31.00000 0.04401 0.12067 = 0.03555 0.00247 0.00597 0.00171 PART 0 C47 1 0.398907 0.188174 0.486895 11.00000 0.03946 0.07378 = 0.03403 0.00226 0.00620 0.00681 PART 1 C48 1 0.341363 0.156863 0.460974 31.00000 0.03884 0.11898 = 0.03384 0.00274 0.00497 -0.00866 PART 2 C48' 1 0.357112 0.292283 0.464843 -31.00000 0.04004 0.12059 = 0.03281 0.00058 0.00449 0.00322 PART 1 C49 1 0.340418 0.164582 0.417096 31.00000 0.03884 0.11796 = 0.03279 0.00437 0.00431 -0.00609 PART 2 C49' 1 0.356916 0.298288 0.419433 -31.00000 0.03872 0.12077 = 0.03224 -0.00114 0.00706 0.00292 PART 1 C50 1 0.352279 0.258266 0.599771 21.00000 0.08765 0.11988 = 0.03782 0.00644 0.00729 0.05465 PART 2 C50' 1 0.408995 0.307975 0.601020 -21.00000 0.09749 0.11248 = 0.03643 0.00431 0.00551 0.03987 PART 1 C51 1 0.348706 0.251661 0.555368 21.00000 0.09124 0.12390 = 0.04034 0.00742 0.00589 0.05227 PART 2 C51' 1 0.407541 0.320159 0.558092 -21.00000 0.09803 0.11199 = 0.03880 0.00503 0.00708 0.04153 PART 0 C52 1 0.399077 0.187751 0.533792 11.00000 0.03911 0.06839 = 0.03002 0.00018 0.00152 -0.00239 PART 1 C53 1 0.445412 0.116219 0.559980 21.00000 0.09048 0.11045 = 0.03648 -0.00183 0.00924 0.05096 PART 2 C53' 1 0.382610 0.084763 0.555165 -21.00000 0.09562 0.11255 = 0.03676 0.00040 0.00851 0.04400 PART 1 C54 1 0.443328 0.121981 0.603239 21.00000 0.08782 0.10692 = 0.03322 0.00114 0.00728 0.05407 PART 2 C54' 1 0.384632 0.093472 0.600350 -21.00000 0.09581 0.11076 = 0.03415 0.00478 0.00885 0.04371 HKLF 4 REM 1_a.res in P2/n REM wR2 = 0.2024, GooF = S = 1.044, Restrained GooF = 1.031 for all data REM R1 = 0.0679 for 7835 Fo > 4sig(Fo) and 0.0882 for all 10693 data REM 760 parameters refined using 330 restraints END WGHT 0.1178 7.5541 REM Highest difference peak 0.766, deepest hole -0.607, 1-sigma level 0.098 Q1 1 0.5264 0.3968 0.2171 11.00000 0.05 0.77 Q2 1 0.4248 0.5547 0.2263 11.00000 0.05 0.74 Q3 1 0.8630 0.5003 0.1696 11.00000 0.05 0.72 Q4 1 0.5969 0.4147 0.2206 11.00000 0.05 0.70 Q5 1 0.1190 0.5279 0.2271 11.00000 0.05 0.68 Q6 1 0.0219 0.6384 0.1718 11.00000 0.05 0.67 Q7 1 0.8013 0.7260 0.2618 11.00000 0.05 0.67 Q8 1 0.4437 0.2470 0.2120 11.00000 0.05 0.66 Q9 1 0.2959 0.2747 0.3428 11.00000 0.05 0.65 Q10 1 0.7221 0.4890 0.1926 11.00000 0.05 0.64 Q11 1 0.2062 0.9623 0.1958 11.00000 0.05 0.63 Q12 1 0.7883 0.7249 0.3327 11.00000 0.05 0.63 Q13 1 0.0963 0.6081 0.1729 11.00000 0.05 0.60 Q14 1 0.5721 0.1443 0.2119 11.00000 0.05 0.59 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31.00 3.90 11 4 -9 34.10 7.80 -11 4 9 30.70 5.30 11 4 -9 39.00 16.70 10 -4 -9 51.79 16.10 -10 -4 9 73.29 8.80 -10 4 9 71.59 7.40 -10 4 9 77.19 6.30 10 4 -9 81.59 10.70 10 4 -9 87.69 21.50 -9 -4 9 6.10 4.30 9 -4 -9 -1.60 7.50 -9 -4 9 2.60 2.40 9 4 -9 1.20 9.50 9 4 -9 4.70 4.40 -9 4 9 5.80 2.90 -9 4 9 3.40 3.30 -8 -4 9 77.79 7.90 -8 -4 9 59.39 5.20 8 -4 -9 50.79 14.60 -8 4 9 69.39 5.50 -8 4 9 64.99 6.20 8 4 -9 64.49 10.10 7 -4 -9 24.80 10.60 -7 -4 9 19.80 2.90 -7 -4 9 22.30 4.70 7 4 -9 20.90 2.10 7 4 -9 20.50 5.40 -7 4 9 16.30 3.10 6 -4 -9 41.90 10.50 -6 -4 9 63.79 5.00 -6 -4 9 74.09 7.60 -6 4 9 74.09 4.70 -6 4 9 65.99 4.50 -6 4 9 71.59 5.70 6 4 -9 87.19 8.80 -6 4 9 70.99 5.60 -5 -4 9 8.50 3.80 -5 -4 9 7.80 2.60 5 -4 -9 10.30 9.00 -5 4 9 7.90 1.90 -5 4 9 9.10 4.00 -5 4 9 7.30 2.30 5 4 -9 7.40 4.10 -4 -4 9 104.69 6.80 4 -4 -9 109.69 17.90 -4 -4 9 108.89 8.50 -4 4 9 96.89 6.80 4 4 -9 114.79 9.90 -4 4 9 101.79 7.60 -4 4 9 113.89 7.20 -3 -4 9 89.09 7.60 -3 -4 9 87.09 5.80 3 -4 -9 93.69 16.90 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-4 -9 62.59 5.40 8 -4 9 59.39 12.40 -8 4 -9 61.99 5.30 8 4 9 42.40 9.60 -8 4 -9 59.59 5.50 9 -4 9 -4.70 7.20 -9 -4 -9 -0.80 2.60 9 4 9 6.10 5.10 -9 4 -9 1.50 2.70 -9 4 -9 -0.60 2.80 -10 -4 -9 90.39 7.40 -10 4 -9 82.89 6.90 -10 4 -9 83.69 7.40 -11 -4 -9 24.40 3.70 -11 -4 -9 18.30 4.30 -11 4 -9 22.10 3.60 -11 4 -9 20.20 4.60 11 4 9 21.70 6.60 -12 -4 -9 49.99 6.20 -12 -4 -9 46.30 5.00 -12 4 -9 37.60 4.80 -13 -4 -9 36.70 5.50 -13 -4 -9 35.80 4.70 -13 4 -9 32.90 5.20 -13 4 -9 37.90 5.70 -14 -4 -9 61.09 7.00 -14 4 -9 54.89 5.50 -14 4 -9 41.60 6.50 -15 -4 -9 11.30 5.00 -15 4 -9 5.70 3.20 -15 4 -9 3.10 5.00 -16 -4 -9 115.69 10.60 -16 4 -9 108.99 12.60 -16 4 -9 107.29 8.20 -16 4 -9 111.89 10.90 -17 -4 -9 23.70 5.60 -17 4 -9 9.30 10.40 -17 4 -9 29.10 10.20 -18 -4 -9 63.79 7.70 -18 4 -9 74.19 10.30 -18 4 -9 40.70 7.50 -19 -4 -9 -4.20 4.20 -19 4 -9 3.80 6.70 -19 4 -9 -1.40 5.50 -20 4 -9 43.70 7.50 -20 4 -9 25.80 7.40 -20 5 9 29.10 6.30 -19 5 9 17.50 6.30 -18 5 9 5.50 5.80 -16 5 9 283.27 18.50 -16 5 9 260.27 16.20 -15 5 9 46.70 5.20 -15 5 9 39.40 6.80 -14 5 9 40.80 5.10 -14 5 9 41.40 6.50 -13 5 9 183.78 12.20 -13 5 9 194.38 13.70 -12 -5 9 304.07 20.40 -12 5 9 259.47 16.90 -12 5 9 296.07 18.30 -11 -5 9 10.70 6.00 -11 -5 9 -5.70 3.20 11 5 -9 13.00 5.50 -11 5 9 5.70 3.50 -11 5 9 5.40 4.30 10 -5 -9 -16.40 11.50 -10 -5 9 -2.60 2.60 -10 -5 9 8.10 5.70 -10 5 9 6.30 3.60 10 5 -9 9.50 5.60 -10 5 9 5.00 3.90 -9 -5 9 60.29 7.90 -9 -5 9 44.90 5.10 9 -5 -9 38.60 15.40 9 5 -9 64.39 10.20 -9 5 9 68.29 6.50 -9 5 9 65.39 6.10 8 -5 -9 17.40 12.40 -8 -5 9 27.30 6.00 -8 -5 9 21.80 3.30 8 5 -9 29.60 7.40 -8 5 9 34.00 4.30 -8 5 9 28.00 4.30 -7 -5 9 173.38 10.90 -7 -5 9 208.18 13.90 7 -5 -9 182.98 27.20 -7 5 9 172.78 11.00 7 5 -9 199.78 15.90 -7 5 9 189.98 11.70 -7 5 9 191.08 11.80 7 5 -9 178.98 10.70 -6 -5 9 99.49 9.00 -6 -5 9 100.29 6.20 6 5 -9 95.59 6.20 6 5 -9 110.99 11.20 -6 5 9 92.79 7.00 -6 5 9 88.09 7.50 -6 5 9 81.89 6.00 -6 5 9 93.59 6.90 -6 5 9 100.19 7.20 5 -5 -9 -0.50 7.30 -5 -5 9 -0.80 4.10 -5 5 9 1.90 2.70 5 5 -9 3.10 4.20 5 5 -9 3.40 2.00 -5 5 9 3.40 2.10 -5 5 9 1.70 2.10 -4 -5 9 299.77 15.50 4 -5 -9 269.17 28.90 -4 -5 9 276.07 17.60 -4 5 9 278.37 16.20 4 5 -9 295.37 20.00 -4 5 9 262.07 17.70 4 5 -9 279.57 15.80 -4 5 9 253.37 15.80 3 -5 -9 95.39 19.70 -3 -5 9 112.49 9.20 -3 5 9 122.09 7.60 -3 5 9 104.59 6.90 3 5 -9 128.99 16.40 -3 5 9 109.59 9.00 3 5 -9 95.49 17.30 2 5 -9 23.20 6.10 -2 5 9 23.20 2.70 2 5 -9 18.20 8.10 -2 5 9 31.80 3.60 -2 5 9 28.30 5.20 -1 -5 9 60.69 6.40 -1 5 9 63.59 5.10 -1 5 9 54.69 7.00 1 5 -9 49.50 10.60 0 -5 9 254.27 15.60 0 5 -9 236.88 23.40 0 5 9 268.67 14.70 0 5 9 245.48 17.60 1 -5 9 114.89 8.50 1 5 9 121.99 11.10 -1 5 -9 104.99 15.90 2 -5 9 89.89 6.90 2 5 9 91.59 6.00 -2 5 -9 78.79 13.40 2 5 9 82.29 9.80 3 -5 9 7.20 2.30 -3 -5 -9 2.80 1.90 -3 5 -9 15.20 5.90 3 5 9 6.30 2.10 3 5 9 6.40 4.60 4 -5 9 124.89 7.60 -4 -5 -9 113.69 7.40 -4 5 -9 116.39 7.30 4 5 9 116.99 7.20 4 5 9 99.49 12.10 -6 -5 -9 187.78 11.40 6 -5 9 206.28 22.10 -6 5 -9 191.48 11.50 -6 5 -9 187.18 11.70 6 5 9 197.78 11.00 6 5 9 155.58 16.60 7 -5 9 99.69 17.50 -7 -5 -9 110.59 7.30 7 5 9 103.29 6.40 7 5 9 82.89 12.10 -7 5 -9 110.29 7.90 -7 5 -9 110.89 8.00 -8 -5 -9 2.60 2.50 -8 5 -9 2.50 2.90 -8 5 -9 0.00 3.10 8 5 9 0.90 5.30 9 -5 9 48.10 13.70 -9 -5 -9 62.59 6.00 9 5 9 42.30 12.60 -9 5 -9 59.29 6.20 -9 5 -9 66.09 6.20 10 -5 9 -4.40 9.80 -10 -5 -9 14.60 3.70 -10 5 -9 16.70 3.80 10 5 9 23.90 7.10 -10 5 -9 17.20 4.10 -11 -5 -9 14.50 4.20 -11 5 -9 10.80 4.00 -11 5 -9 19.30 4.70 -12 -5 -9 110.89 10.70 -12 5 -9 91.19 8.90 -12 5 -9 96.79 8.20 -13 -5 -9 196.88 13.90 -13 5 -9 194.88 14.00 -13 5 -9 208.98 13.20 -14 -5 -9 58.49 6.70 -14 5 -9 76.19 8.70 -14 5 -9 70.99 7.20 -15 -5 -9 19.90 5.20 -15 5 -9 8.40 6.60 -15 5 -9 8.50 5.40 -15 5 -9 16.00 4.00 -16 -5 -9 58.19 6.60 -16 5 -9 60.59 6.40 -16 5 -9 30.90 9.90 -16 5 -9 55.09 7.70 -17 -5 -9 26.70 5.30 -17 5 -9 16.20 6.80 -17 5 -9 13.90 5.70 -17 5 -9 11.20 3.30 -18 -5 -9 10.90 4.20 -18 5 -9 10.50 6.40 -18 5 -9 14.60 6.20 -19 -5 -9 30.30 4.50 -19 5 -9 12.10 5.90 -19 5 -9 9.10 7.00 -19 6 9 14.80 5.50 -18 6 9 5.80 5.40 -17 6 9 53.59 5.80 -17 6 9 52.39 7.60 -16 6 9 49.99 5.30 -16 6 9 48.70 7.20 -15 6 9 20.60 6.00 -15 6 9 21.50 4.50 -14 6 9 8.10 5.20 -14 6 9 9.10 4.00 -13 6 9 24.50 5.40 -13 6 9 21.30 4.50 -12 6 9 30.20 4.80 -12 6 9 32.10 5.80 -11 6 9 80.19 8.30 -11 6 9 77.29 7.70 -10 -6 9 145.49 13.60 -10 6 9 147.89 11.00 -10 6 9 145.29 10.60 -9 -6 9 7.90 6.20 -9 6 9 5.30 3.60 9 6 -9 8.70 5.90 -9 6 9 5.20 3.80 8 -6 -9 24.80 14.40 -8 -6 9 23.90 6.50 -8 6 9 27.30 4.60 8 6 -9 32.30 8.50 -8 6 9 24.50 4.30 -7 -6 9 121.59 12.00 7 6 -9 135.39 8.00 -7 6 9 112.59 8.10 -7 6 9 140.29 9.50 -7 6 9 137.49 9.10 7 6 -9 139.89 14.50 -6 -6 9 6.50 5.30 6 -6 -9 -1.40 9.30 -6 6 9 8.20 3.60 6 6 -9 10.10 2.40 6 6 -9 1.80 4.70 -6 6 9 3.20 2.60 -6 6 9 17.80 3.60 5 -6 -9 1.10 9.10 -5 -6 9 3.90 4.80 5 6 -9 5.50 5.90 -5 6 9 6.20 2.40 5 6 -9 7.60 2.50 -5 6 9 10.30 3.50 -5 6 9 8.80 2.90 4 -6 -9 42.30 12.70 -4 -6 9 59.69 7.30 -4 6 9 68.19 6.30 4 6 -9 70.39 9.90 4 6 -9 72.59 5.50 -4 6 9 66.39 7.10 -4 6 9 61.89 4.90 -3 -6 9 68.09 7.90 3 6 -9 67.39 5.80 3 6 -9 73.79 10.30 -3 6 9 66.09 7.70 -3 6 9 77.39 6.40 -2 -6 9 7.90 4.10 -2 6 9 10.50 3.20 -2 6 9 6.80 3.80 2 6 -9 10.50 5.20 2 6 -9 6.40 2.80 -1 -6 9 9.00 3.90 -1 6 9 9.30 4.30 -1 6 9 11.00 3.30 1 6 -9 9.70 5.30 1 6 -9 8.30 3.10 0 -6 9 294.97 18.30 0 6 -9 311.47 17.50 0 6 9 271.07 20.80 0 6 9 314.67 17.30 1 6 9 63.79 9.40 1 6 9 68.19 5.60 -1 6 -9 69.09 6.20 2 -6 9 0.60 2.80 -2 -6 -9 -3.00 1.80 -2 6 -9 2.10 3.00 2 6 9 1.40 2.50 2 6 9 1.60 3.50 -3 -6 -9 154.28 9.80 3 -6 9 161.88 10.60 -3 6 -9 173.48 10.70 3 6 9 144.99 14.90 3 6 9 168.08 9.90 -4 -6 -9 47.80 4.30 4 -6 9 57.39 4.50 4 6 9 31.60 7.50 4 6 9 41.10 4.10 -4 6 -9 41.30 5.10 -5 -6 -9 34.90 3.90 5 6 9 19.10 6.20 -5 6 -9 27.10 4.30 5 6 9 28.90 3.10 -6 -6 -9 9.00 2.40 -6 6 -9 -1.50 3.30 -6 6 -9 5.00 2.10 6 6 9 8.30 2.00 6 6 9 4.80 4.50 7 -6 9 108.49 21.10 -7 -6 -9 150.48 9.00 -7 6 -9 149.69 9.70 -7 6 -9 135.29 9.00 7 6 9 120.29 8.30 7 6 9 126.69 17.30 8 -6 9 -10.90 8.80 -8 -6 -9 5.80 2.70 -8 6 -9 0.30 2.80 -9 -6 -9 6.70 3.10 -9 6 -9 -0.10 3.00 -9 6 -9 1.60 3.80 -10 -6 -9 86.29 8.10 -10 6 -9 62.29 7.00 -10 6 -9 62.79 6.80 -11 -6 -9 203.58 13.40 -11 6 -9 198.38 13.40 -11 6 -9 192.88 13.50 -12 -6 -9 7.50 3.40 -12 6 -9 5.40 4.30 -12 6 -9 -2.00 3.90 -13 -6 -9 39.20 4.70 -13 6 -9 39.40 5.80 -13 6 -9 33.40 6.00 -14 6 -9 10.80 4.30 -14 6 -9 18.00 5.50 -14 6 -9 12.30 5.90 -15 6 -9 4.50 7.20 -16 6 -9 15.50 6.90 -16 6 -9 18.00 6.00 -16 6 -9 13.90 4.20 -17 6 -9 106.09 8.10 -17 6 -9 106.59 10.70 -18 6 -9 4.30 5.60 -18 6 -9 1.70 5.70 -18 7 9 9.00 5.20 -17 7 9 16.50 5.50 -17 7 9 25.30 4.50 -16 7 9 9.70 3.90 -16 7 9 6.50 5.40 -15 7 9 2.40 4.80 -15 7 9 3.10 3.90 -14 7 9 111.49 12.90 -14 7 9 93.89 10.50 -13 7 9 6.70 4.50 -13 7 9 5.50 4.40 -12 7 9 0.20 4.00 -12 7 9 0.30 4.20 -11 7 9 2.80 4.10 -11 7 9 1.20 4.20 -10 7 9 49.90 6.00 -10 7 9 46.90 5.90 -9 7 9 29.30 5.20 -8 7 9 -3.80 3.00 -8 7 9 5.10 4.20 -7 -7 9 27.20 7.40 -7 7 9 30.10 5.20 -7 7 9 23.90 3.90 -6 -7 9 178.48 15.30 -6 7 9 176.48 11.60 -6 7 9 209.18 12.70 6 7 -9 188.08 11.40 -5 -7 9 29.40 7.20 5 7 -9 36.00 4.20 -5 7 9 50.89 6.40 5 7 -9 44.70 10.00 -5 7 9 29.60 5.10 -4 -7 9 28.90 6.70 -4 7 9 46.30 6.60 -4 7 9 36.70 5.20 4 7 -9 38.40 4.40 4 7 -9 33.30 8.30 -3 -7 9 89.79 10.00 -3 7 9 85.89 7.50 3 7 -9 94.29 12.30 3 7 -9 91.79 7.30 -2 -7 9 31.60 6.20 -2 7 9 56.39 8.20 2 7 -9 48.40 9.50 -2 7 9 48.30 5.50 2 7 -9 45.70 5.20 -1 -7 9 -3.90 3.90 -1 7 9 7.10 3.40 1 7 -9 1.20 3.30 1 7 -9 1.20 5.20 -1 7 9 9.30 4.20 0 -7 9 21.30 4.70 0 7 -9 17.70 4.10 0 7 9 15.30 3.60 0 7 -9 14.10 6.70 0 7 9 18.20 5.30 1 -7 9 36.40 5.30 -1 -7 -9 29.20 3.50 1 7 9 39.40 4.50 -1 7 -9 37.30 8.20 1 7 9 42.50 8.70 -1 7 -9 42.90 5.30 -2 -7 -9 24.50 3.20 -2 7 -9 27.20 4.90 2 7 9 30.90 4.20 2 7 9 41.40 8.40 -3 -7 -9 36.20 3.70 3 7 9 24.70 3.80 -3 7 -9 26.60 4.90 3 7 9 24.20 6.60 -4 -7 -9 97.99 6.70 4 7 9 75.39 6.40 -5 7 -9 91.09 8.60 5 7 9 82.59 6.70 5 7 9 111.69 12.40 6 7 9 99.39 7.00 -6 7 -9 117.79 8.90 7 7 9 24.90 3.00 -7 7 -9 28.20 5.10 -8 7 -9 15.20 4.80 -9 7 -9 8.20 2.80 -9 7 -9 3.70 4.40 -10 7 -9 68.49 6.40 -10 7 -9 59.99 6.80 -11 7 -9 13.30 4.70 -11 7 -9 9.30 3.80 -12 7 -9 17.70 5.60 -12 7 -9 26.40 5.10 -12 7 -9 26.00 4.90 -13 7 -9 3.90 5.20 -13 7 -9 -1.00 4.40 -13 7 -9 4.50 4.20 -14 7 -9 38.40 5.60 -14 7 -9 40.40 7.10 -15 7 -9 5.20 4.40 -15 7 -9 -0.50 5.60 -16 7 -9 8.40 3.70 -16 7 -9 3.60 5.70 -17 7 -9 17.70 6.40 -17 7 -9 14.50 3.60 -16 8 9 6.40 5.20 -16 8 9 1.70 5.10 -15 8 9 0.20 4.90 -15 8 9 4.30 4.00 -14 8 9 41.60 6.30 -14 8 9 44.50 5.50 -13 8 9 135.99 11.10 -13 8 9 150.68 10.70 -12 8 9 39.80 7.10 -12 8 9 25.60 5.30 -11 8 9 209.68 14.20 -11 8 9 215.78 14.10 -10 8 9 42.00 8.30 -10 8 9 46.80 6.10 -9 8 9 158.18 11.80 -8 8 9 6.00 4.80 -7 8 9 164.18 11.80 6 8 -9 -0.30 2.20 -6 8 9 0.50 4.70 5 8 -9 70.59 6.20 -5 8 9 75.79 7.60 -4 8 9 46.10 6.00 3 8 -9 38.30 5.10 -3 8 9 30.70 5.30 1 8 -9 27.00 5.00 -1 8 9 26.50 4.80 0 8 -9 976.10 51.09 0 8 9 948.81 50.69 0 8 9 829.62 55.59 1 8 9 108.29 8.70 -1 8 -9 111.99 9.50 -2 8 -9 126.59 9.90 2 8 9 97.99 8.20 3 8 9 54.59 6.00 -3 8 -9 59.39 7.10 -4 8 -9 14.40 5.10 4 8 9 9.50 3.30 5 8 9 51.69 5.00 -5 8 -9 54.99 6.80 6 8 9 5.60 2.40 -6 8 -9 4.40 4.80 -7 8 -9 261.67 16.90 -7 8 -9 290.07 17.80 -8 8 -9 5.20 4.70 -8 8 -9 4.60 3.70 -9 8 -9 62.99 7.30 -9 8 -9 63.09 7.70 -10 8 -9 101.59 9.70 -10 8 -9 85.99 9.20 -11 8 -9 255.67 17.50 -12 8 -9 46.60 6.50 -12 8 -9 40.70 6.60 -13 8 -9 68.89 8.20 -13 8 -9 61.29 7.00 -14 8 -9 26.90 6.50 -14 8 -9 23.20 5.20 -15 8 -9 8.80 3.90 -15 8 -9 1.30 6.00 -16 8 -9 11.50 5.90 -16 8 -9 13.10 3.90 -14 9 9 51.69 5.80 -13 9 9 11.20 4.20 -12 9 9 60.09 6.80 -11 9 9 1.20 4.70 -10 9 9 232.58 15.50 -9 9 9 121.79 10.50 -8 9 9 69.69 7.70 -7 9 9 98.19 9.60 -6 9 9 174.48 13.00 -5 9 9 17.70 5.50 5 9 -9 18.80 3.50 -4 9 9 255.87 16.50 4 9 -9 246.28 15.40 3 9 -9 197.18 12.90 -3 9 9 190.78 13.70 -2 9 9 13.60 4.80 2 9 -9 14.10 4.60 1 9 -9 54.59 6.60 -1 9 9 49.40 6.70 0 9 -9 195.68 13.80 0 9 9 202.28 13.50 1 9 9 21.10 4.80 -1 9 -9 15.80 5.00 -2 9 -9 9.70 5.00 2 9 9 4.20 4.00 -3 9 -9 228.68 15.20 3 9 9 210.18 13.80 4 9 9 252.27 15.80 -4 9 -9 273.47 17.50 -5 9 -9 9.40 5.20 5 9 9 10.10 3.20 -6 9 -9 151.48 12.30 -7 9 -9 55.79 7.20 -9 9 -9 29.30 6.50 -10 9 -9 242.78 16.50 -11 9 -9 -2.50 4.60 -12 9 -9 12.00 4.80 -13 9 -9 13.00 4.90 -14 9 -9 62.99 8.40 -11 10 9 82.89 8.10 -10 10 9 8.70 4.50 -9 10 9 39.70 5.80 -8 10 9 -0.60 4.50 -7 10 9 119.39 10.60 -6 10 9 4.10 4.80 -5 10 9 4.90 4.80 4 10 -9 26.50 4.30 -4 10 9 44.60 6.60 -3 10 9 188.98 13.50 3 10 -9 185.58 13.80 -2 10 9 5.90 6.10 2 10 9 5.00 5.00 -2 10 -9 2.90 5.70 -3 10 -9 148.59 12.20 3 10 9 151.28 10.70 -4 10 -9 41.80 6.80 4 10 9 35.10 4.60 -5 10 -9 19.50 6.10 -6 10 -9 3.50 5.40 -7 10 -9 179.98 13.70 -8 10 -9 9.80 5.90 -9 10 -9 17.10 5.30 -10 10 -9 8.80 4.90 -11 10 -9 100.19 9.60 -8 11 9 11.80 5.00 -7 11 9 10.00 4.50 -6 11 9 179.78 13.00 -5 11 9 15.30 4.90 -4 11 9 146.09 11.60 3 11 -9 2.20 3.50 -3 11 9 11.20 5.20 -2 11 9 18.10 5.20 2 11 -9 8.90 4.30 -1 11 9 0.70 4.60 1 11 -9 2.70 4.30 0 11 -9 106.29 9.50 0 11 9 106.49 9.40 -1 11 -9 6.40 4.80 1 11 9 7.20 4.20 2 11 9 0.10 3.70 -2 11 -9 5.60 5.00 -3 11 -9 8.00 5.50 3 11 9 2.80 3.40 -5 11 -9 -3.30 5.10 -6 11 -9 109.59 10.70 -7 11 -9 3.70 5.10 -22 0 10 76.59 8.60 -21 0 10 1.10 5.90 -20 0 10 350.66 22.70 -19 0 10 3.00 8.50 -18 0 10 319.57 21.30 -17 0 10 5.60 6.30 -16 0 10 205.78 15.20 -15 0 10 2.80 5.30 -14 0 10 32.90 5.20 14 0 -10 40.90 12.50 -14 0 10 24.60 5.90 -13 0 10 2.00 4.40 -13 0 10 0.10 3.20 13 0 -10 7.60 9.80 -12 0 10 483.65 27.90 12 0 -10 432.46 45.70 -12 0 10 514.45 29.90 11 0 -10 -8.60 7.50 11 0 -10 -3.00 3.10 -11 0 10 8.50 3.70 -11 0 10 3.50 2.70 -10 0 10 228.28 13.20 10 0 -10 239.08 30.20 -10 0 10 238.28 14.70 -10 0 10 237.88 14.30 9 0 -10 -5.20 5.50 -9 0 10 -0.10 2.30 -9 0 10 0.00 1.40 9 0 -10 0.20 1.80 -9 0 10 1.40 3.00 -8 0 10 22.30 3.60 -8 0 10 20.80 2.20 8 0 -10 11.50 2.70 -8 0 10 15.60 2.90 8 0 -10 18.90 9.10 -7 0 10 0.60 2.60 -7 0 10 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8.40 1.90 -2 3 -10 8.20 3.80 -3 -3 -10 106.79 9.10 3 -3 10 101.89 6.80 3 3 10 77.89 13.60 -3 3 -10 92.29 6.10 3 3 10 93.79 6.10 -3 3 -10 105.69 13.60 -4 -3 -10 48.80 4.40 4 -3 10 55.29 4.70 4 -3 10 62.89 9.40 -4 -3 -10 67.29 7.60 -4 3 -10 49.50 4.10 -4 3 -10 70.39 12.50 4 3 10 36.30 7.60 4 3 10 52.99 3.90 4 3 10 39.70 8.70 -5 -3 -10 2.90 2.20 -5 -3 -10 9.60 4.30 5 -3 10 5.30 4.80 5 -3 10 11.50 2.10 -5 3 -10 0.50 5.90 5 3 10 5.10 1.60 5 3 10 4.20 5.60 -5 3 -10 4.60 2.00 5 3 10 -1.30 3.80 -6 -3 -10 51.79 4.90 6 -3 10 63.39 13.40 -6 3 -10 47.30 4.60 6 3 10 54.29 3.80 7 -3 10 786.52 49.80 -7 -3 -10 733.53 40.90 -7 3 -10 713.93 40.80 8 -3 10 -0.10 5.70 -8 -3 -10 3.00 2.50 8 3 10 -0.60 4.00 -8 3 -10 2.80 2.60 9 -3 10 15.70 8.60 -9 -3 -10 25.20 3.80 9 3 10 7.60 5.40 -9 3 -10 15.90 3.50 -10 -3 -10 1.70 3.00 10 -3 10 -6.60 6.30 10 3 10 1.80 4.00 -10 3 -10 3.80 3.20 -10 3 -10 3.70 2.60 11 -3 10 189.68 27.30 -11 -3 -10 212.28 13.60 -11 3 -10 210.38 12.70 -11 3 -10 210.48 13.50 -12 -3 -10 171.68 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3.10 2.50 -1 5 10 -6.80 2.60 -1 5 10 1.20 2.80 1 5 -10 -6.70 4.80 0 -5 10 430.66 24.50 0 5 -10 424.66 32.50 0 5 10 378.36 26.50 0 5 10 451.15 23.60 1 -5 10 536.35 29.70 1 5 10 552.04 28.80 -1 5 -10 541.55 38.30 1 5 10 454.95 32.20 2 -5 10 9.40 2.80 2 5 10 8.30 4.60 2 5 10 11.40 2.40 -2 5 -10 10.60 5.20 -3 -5 -10 120.89 7.50 3 -5 10 120.79 8.10 3 5 10 97.99 11.80 -4 -5 -10 403.86 22.80 4 -5 10 422.46 23.10 -4 5 -10 368.66 22.80 4 5 10 425.76 22.60 -7 -5 -10 436.26 25.00 7 -5 10 441.16 35.80 -7 5 -10 461.85 25.20 7 5 10 432.76 24.40 -7 5 -10 440.76 25.10 8 -5 10 38.40 11.60 -8 -5 -10 45.60 4.70 -8 5 -10 34.80 4.60 -8 5 -10 36.80 4.50 8 5 10 34.70 9.10 -9 -5 -10 10.50 3.40 9 5 10 19.30 5.80 -9 5 -10 14.70 3.90 -9 5 -10 16.20 3.90 -10 -5 -10 12.60 3.70 -10 5 -10 -0.40 3.70 -10 5 -10 2.30 3.80 11 -5 10 136.19 25.60 -11 -5 -10 194.98 13.10 -11 5 -10 192.08 12.10 -12 -5 -10 146.09 11.60 -12 5 -10 141.09 10.90 -12 5 -10 129.29 10.10 -13 -5 -10 124.79 10.70 -13 5 -10 97.69 8.90 -13 5 -10 113.79 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13.90 -13 -3 28 159.48 17.10 -13 3 28 162.38 14.80 -12 -3 28 64.39 8.90 -12 -3 28 47.80 9.90 -12 3 28 44.40 8.40 -11 -3 28 23.10 7.50 -11 -3 28 17.40 8.60 -11 3 28 43.90 7.10 -11 3 28 25.20 7.60 -10 -3 28 104.09 12.20 -10 -3 28 80.49 11.80 -10 3 28 119.59 11.70 -10 3 28 104.09 12.70 -9 -3 28 387.66 28.30 -9 3 28 375.26 28.10 -8 -3 28 15.60 8.10 -8 -3 28 7.00 7.10 -8 3 28 11.90 6.70 -8 3 28 16.00 6.70 -7 -3 28 56.79 8.50 -7 -3 28 41.10 9.50 7 3 -28 45.60 5.30 -7 3 28 50.79 9.00 -7 3 28 61.09 9.10 -6 -3 28 17.50 8.50 -6 -3 28 15.50 6.50 -6 3 28 20.80 7.10 6 3 -28 17.20 3.80 -6 3 28 14.60 7.60 -5 -3 28 182.98 15.20 -5 -3 28 185.58 17.90 5 3 -28 171.88 12.00 -5 3 28 187.48 16.10 -5 3 28 193.28 14.80 -4 -3 28 -7.80 5.80 -4 -3 28 -4.80 7.20 -4 3 28 -2.70 6.00 -4 3 28 2.40 5.70 4 3 -28 3.70 3.20 -3 -3 28 16.50 6.60 -3 -3 28 13.60 8.40 3 3 -28 18.20 3.90 -3 3 28 18.00 6.30 -3 3 28 17.60 6.60 -2 -3 28 4.20 7.50 -2 -3 28 -6.00 6.10 -2 3 28 0.60 5.80 2 3 -28 3.80 3.40 -2 3 28 2.10 4.90 -1 -3 28 8.20 6.20 -1 -3 28 14.60 7.80 -1 3 28 26.00 6.20 -1 3 28 4.00 5.80 1 3 -28 19.30 4.10 0 -3 28 -5.10 5.80 0 -3 -28 7.30 5.40 0 -3 28 5.30 7.70 0 3 28 2.90 5.70 0 3 -28 1.30 3.70 0 3 28 -6.20 5.60 1 -3 28 87.29 11.50 -1 -3 -28 126.59 10.70 1 -3 28 114.19 11.90 1 3 28 106.29 11.50 -1 3 -28 102.89 9.20 1 3 28 94.59 11.70 2 -3 28 2.00 7.00 -2 -3 -28 12.40 6.00 -2 3 -28 13.60 4.60 2 3 28 3.00 5.80 2 3 28 4.60 5.60 3 -3 28 76.99 10.40 -3 -3 -28 72.39 8.40 3 3 28 58.59 8.40 -3 3 -28 89.49 8.80 4 -3 28 7.20 7.40 -4 -3 -28 6.00 5.80 4 3 28 9.70 6.60 -4 3 -28 7.70 5.10 5 -3 28 36.90 8.50 -5 -3 -28 27.30 6.90 5 3 28 37.80 7.90 -5 3 -28 45.30 6.70 -6 -3 -28 12.90 6.60 6 -3 28 13.60 7.00 -6 3 -28 18.10 5.80 6 3 28 13.90 6.80 7 -3 28 423.56 27.00 -7 -3 -28 406.16 27.10 -7 3 -28 427.96 25.60 7 3 28 407.76 27.30 8 -3 28 29.80 6.70 -8 -3 -28 14.30 6.30 8 3 28 20.70 7.20 -8 3 -28 28.60 6.50 -9 -3 -28 -5.60 5.80 9 -3 28 19.00 4.70 -9 3 -28 -1.50 5.50 9 3 28 3.70 6.50 -10 -3 -28 48.10 8.10 10 3 28 77.59 9.20 -10 3 -28 48.10 7.60 -11 -3 -28 136.49 14.20 11 3 28 149.59 14.40 -11 3 -28 160.98 13.60 -12 -3 -28 4.70 6.20 -12 3 -28 14.60 5.00 -12 3 -28 5.80 6.10 12 3 28 14.90 6.30 -13 -3 -28 18.80 6.50 -13 3 -28 28.00 5.00 13 3 28 28.70 7.60 -14 -4 28 4.60 11.00 -14 -4 28 22.00 5.40 -14 4 28 15.70 12.80 -13 -4 28 12.90 8.00 -13 -4 28 18.80 6.20 -13 4 28 10.20 7.60 -12 -4 28 59.49 8.20 -12 -4 28 29.60 8.90 -12 4 28 37.00 7.80 -11 -4 28 5.00 7.90 -11 -4 28 6.80 5.90 -11 4 28 5.60 6.70 -10 -4 28 105.39 12.00 -10 -4 28 105.39 12.70 -10 4 28 115.59 11.70 -9 -4 28 12.90 8.60 -9 -4 28 13.30 6.50 -9 4 28 28.80 8.70 -9 4 28 9.10 7.10 -8 -4 28 46.00 9.80 -8 -4 28 64.59 8.50 -8 4 28 72.89 9.50 -8 4 28 62.59 9.20 -7 -4 28 56.79 13.80 -7 -4 28 56.49 8.20 -7 4 28 62.09 9.00 -7 4 28 65.69 9.30 -6 -4 28 277.57 21.80 -6 -4 28 275.37 19.90 -6 4 28 289.67 19.40 -6 4 28 276.27 20.80 -5 -4 28 -3.60 6.60 -5 -4 28 -1.50 8.10 -5 4 28 -2.50 6.10 -5 4 28 1.60 5.70 -4 -4 28 0.20 6.90 -4 -4 28 1.10 7.60 -4 4 28 -1.20 5.20 -4 4 28 -5.30 6.00 -3 -4 28 54.69 8.90 -3 -4 28 51.59 9.80 -3 4 28 47.60 7.00 -3 4 28 39.10 7.80 -2 -4 28 272.57 18.80 -2 -4 28 243.88 20.60 -2 4 28 223.68 17.90 -2 4 28 250.07 16.90 -1 -4 28 -2.50 7.40 -1 -4 28 -1.40 6.10 -1 4 28 3.90 5.90 -1 4 28 2.80 5.70 0 -4 28 103.39 12.70 0 -4 -28 122.79 11.10 0 4 28 103.89 12.20 0 4 28 110.79 12.20 0 4 -28 145.09 11.50 -1 -4 -28 19.50 5.90 1 -4 28 17.70 8.20 -1 4 -28 26.50 4.00 1 4 28 12.70 5.90 1 4 28 25.00 6.40 -2 -4 -28 27.40 6.50 2 -4 28 20.50 7.90 2 4 28 16.00 6.40 -2 4 -28 23.90 4.20 3 -4 28 -7.00 6.60 -3 -4 -28 -3.30 5.60 -3 4 -28 7.60 3.60 3 4 28 2.20 5.80 -4 -4 -28 285.17 19.10 4 -4 28 270.47 20.70 4 4 28 279.57 20.10 -4 4 -28 290.87 17.70 5 -4 28 101.29 11.20 -5 -4 -28 97.89 11.40 5 4 28 120.39 12.70 -5 4 -28 105.19 9.20 -6 -4 -28 20.40 6.90 6 4 28 15.80 6.60 -7 -4 -28 44.00 7.90 7 -4 28 96.59 10.50 7 4 28 75.49 9.40 -7 4 -28 56.89 6.90 -8 -4 -28 110.29 12.00 8 4 28 158.38 14.30 -8 4 -28 126.49 11.10 -9 -4 -28 -1.90 5.70 9 4 28 3.10 6.40 -9 4 -28 -0.90 4.80 -10 -4 -28 106.69 12.00 -10 4 -28 105.09 10.70 10 4 28 115.29 12.90 -11 -4 -28 5.30 6.50 11 4 28 3.70 6.50 -11 4 -28 3.10 5.00 -11 4 -28 5.80 5.40 -12 -4 -28 1.80 5.90 12 4 28 7.80 6.10 -12 4 -28 7.80 5.40 -11 -5 28 1.00 7.50 -11 5 28 5.70 6.60 -10 -5 28 25.70 9.20 -10 5 28 38.60 8.00 -8 -5 28 8.80 8.60 -8 -5 28 24.60 7.40 -8 5 28 41.40 7.50 -8 5 28 8.80 6.90 -7 -5 28 53.09 11.20 -7 5 28 86.19 9.80 -7 5 28 51.59 7.90 -6 -5 28 161.58 17.30 -6 -5 28 223.48 16.70 -6 5 28 159.08 13.70 -6 5 28 187.38 15.90 -5 -5 28 70.79 10.60 -5 -5 28 32.20 9.80 -5 5 28 53.59 7.40 -5 5 28 45.50 9.00 -4 -5 28 68.79 19.50 -3 -5 28 83.99 13.40 -3 -5 28 125.89 12.60 -3 5 28 119.69 11.30 -2 -5 28 126.19 15.40 -2 5 28 117.89 12.30 -1 -5 28 -3.00 7.30 1 -5 -28 6.00 6.00 -1 5 28 3.10 5.40 0 -5 -28 43.80 7.10 0 -5 28 41.40 9.20 0 5 28 34.50 6.60 1 -5 28 42.40 9.80 -1 -5 -28 58.39 8.00 1 5 28 50.69 8.00 2 -5 28 55.59 16.30 3 -5 28 1.50 9.90 -3 -5 -28 7.00 6.20 3 5 28 7.10 6.50 4 -5 28 139.59 13.90 -4 -5 -28 115.69 12.10 4 5 28 111.49 12.50 -5 -5 -28 3.60 5.50 5 -5 28 10.50 6.00 5 5 28 10.00 6.20 6 -5 28 7.00 4.60 -6 -5 -28 -1.50 5.50 6 5 28 12.50 6.40 -7 -5 -28 76.99 8.80 7 5 28 56.99 8.40 -8 -5 -28 5.10 6.10 8 5 28 10.80 6.40 -9 -5 -28 -4.70 6.40 -9 5 -28 0.50 5.50 9 5 28 10.20 6.10 -10 -5 -28 9.60 7.00 10 5 28 6.00 6.30 -10 5 -28 7.20 5.20 11 5 28 57.99 8.10 -11 -6 28 -0.20 7.30 -11 6 28 -0.60 6.40 -10 -6 28 31.10 8.60 -10 6 28 33.60 7.30 -9 -6 28 3.20 7.70 -9 6 28 17.30 6.70 -8 -6 28 0.80 8.10 -8 6 28 7.30 5.40 -7 -6 28 7.30 8.30 7 6 -28 5.50 3.40 -7 6 28 26.60 5.60 -6 -6 28 45.00 11.00 -6 6 28 76.29 9.30 -6 6 28 81.89 8.30 -5 -6 28 69.89 12.10 -5 6 28 96.09 11.20 -4 -6 28 -5.70 7.80 -4 6 28 5.10 5.80 2 -6 -28 106.09 10.80 -2 -6 28 69.49 11.20 -2 6 28 72.49 8.70 1 -6 -28 9.70 5.60 -1 -6 28 2.40 8.20 -1 6 28 1.80 5.10 0 -6 -28 48.40 7.00 0 -6 28 42.20 9.30 0 6 28 30.00 6.30 1 -6 28 78.69 10.90 -1 -6 -28 71.99 8.30 1 6 28 77.59 8.90 2 -6 28 8.80 6.90 -2 -6 -28 16.00 5.60 2 6 28 9.30 5.60 3 -6 28 14.10 6.60 -3 -6 -28 0.30 5.90 3 6 28 3.40 5.90 -4 -6 -28 10.80 5.50 4 -6 28 32.60 6.60 4 6 28 15.40 6.30 -5 -6 -28 41.90 7.30 5 6 28 60.69 8.50 -6 -6 -28 7.50 5.70 6 6 28 9.80 6.00 -6 6 -28 0.70 5.30 -7 -6 -28 65.49 8.30 7 6 28 73.09 9.30 -7 6 -28 66.89 8.50 -8 -6 -28 38.10 7.40 -8 6 -28 31.80 6.40 8 6 28 34.20 7.60 -9 -6 -28 3.40 10.50 9 6 28 15.80 6.60 -9 6 -28 11.90 5.50 -8 -7 28 -2.00 7.70 -7 -7 28 -1.20 8.30 -6 -7 28 49.50 10.20 6 7 -28 33.40 5.20 -4 -7 28 25.60 9.60 4 -7 -28 10.20 6.00 -4 7 28 35.60 6.40 3 -7 -28 63.09 7.50 -3 -7 28 48.90 10.70 -3 7 28 52.29 6.80 3 7 -28 63.49 7.00 2 -7 -28 46.40 7.10 -2 -7 28 30.60 9.10 2 7 -28 45.10 6.40 -2 7 28 49.99 6.80 1 -7 -28 6.90 5.30 -1 -7 28 0.90 7.90 -1 7 28 8.70 5.20 1 7 -28 3.30 4.90 0 -7 -28 -2.30 4.70 0 -7 28 -4.70 7.10 0 7 28 0.90 5.10 0 7 -28 1.10 5.10 -1 -7 -28 -3.30 4.80 1 -7 28 0.70 7.00 1 7 28 2.40 5.00 -1 7 -28 9.70 5.40 2 -7 28 -0.20 6.60 -2 -7 -28 1.60 5.30 -2 7 -28 -2.80 5.20 2 7 28 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8.80 1 2 -30 69.59 7.50 -1 2 30 44.70 8.60 0 -2 30 -5.90 6.00 0 -2 -30 4.20 5.90 0 -2 30 1.70 7.30 0 2 -30 2.00 4.90 0 2 30 -3.40 6.10 0 2 30 -5.40 6.30 1 -2 30 39.30 7.70 -1 -2 -30 63.59 8.30 1 -2 30 42.80 9.50 1 2 30 39.00 8.60 1 2 30 35.80 7.10 -1 2 -30 47.40 6.60 2 -2 30 170.48 16.50 -2 -2 -30 174.18 14.10 -2 2 -30 179.18 13.50 2 2 30 155.18 15.60 2 2 30 157.68 14.20 -3 -2 -30 5.10 5.90 3 -2 30 6.20 7.20 -3 2 -30 4.50 5.20 3 2 30 6.50 6.60 4 -2 30 90.89 11.50 -4 -2 -30 54.69 8.30 -4 2 -30 71.19 8.20 4 2 30 56.69 9.00 5 -2 30 29.40 8.60 -5 -2 -30 16.80 7.10 -5 2 -30 25.90 6.50 5 2 30 14.80 7.10 6 -2 30 79.39 11.10 -6 -2 -30 52.69 8.20 -6 2 -30 55.19 8.20 6 2 30 54.69 9.20 7 -2 30 62.09 9.10 -7 -2 -30 48.10 8.20 -7 2 -30 53.19 8.20 7 2 30 44.60 8.40 8 -2 30 113.89 11.60 -8 -2 -30 68.89 9.50 8 2 30 89.39 10.60 -8 2 -30 101.29 10.40 9 -2 30 20.10 6.80 -9 -2 -30 3.10 6.60 -9 2 -30 8.50 6.40 9 2 30 0.80 6.10 -10 -2 -30 1.50 6.40 10 2 30 -0.70 6.00 -10 2 -30 -1.60 5.90 -11 -2 -30 2.70 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-0.3421 -1.0062 14 5 23 -0.1390 -0.7692 14 5 24 0.7333 -1.2918 14 6 14 0.2522 -0.1396 14 6 15 0.7516 -0.1880 14 6 16 -2.6571 -0.1343 14 6 17 1.3842 0.0761 14 6 18 -1.5918 -0.2978 14 6 19 0.9802 0.0277 14 6 20 1.2716 -0.5014 14 6 21 0.8913 0.0629 14 6 22 1.0255 -0.6823 14 7 14 0.3502 -0.8452 14 7 15 -0.3877 0.2563 14 7 16 0.6316 0.0523 14 7 17 -1.7806 -0.0143 14 7 18 0.3733 1.7390 14 7 19 -0.1568 -1.1578 14 8 14 -3.6108 -1.0228 14 8 15 2.3486 0.1803 15 0 15 4.8868 0.7176 15 0 17 0.4459 -0.6839 15 0 19 -3.3768 -0.3815 15 0 21 -0.3624 0.7754 15 0 23 1.7169 0.2728 15 0 25 -1.2872 -0.2671 15 0 27 -3.9413 0.0044 15 1 15 -0.6862 -0.4187 15 1 16 1.8180 -1.4173 15 1 17 1.2904 0.6748 15 1 18 2.2612 -0.2022 15 1 19 2.3806 0.1508 15 1 20 -0.1564 0.6833 15 1 21 1.8210 -0.6049 15 1 22 -2.1958 0.8762 15 1 23 1.2047 0.1363 15 1 24 -1.6060 1.3846 15 1 25 0.9670 0.5290 15 1 26 -0.2840 0.6921 15 1 27 1.1890 -0.0699 15 2 15 0.0721 0.1305 15 2 16 -1.5728 0.4250 15 2 17 -0.8659 0.0181 15 2 18 0.7107 -0.0686 15 2 19 0.1268 0.0835 15 2 20 1.5452 -0.3691 15 2 21 1.5750 0.0157 15 2 22 0.6505 0.1886 15 2 23 1.7610 -0.2118 15 2 24 -0.7021 0.3877 15 2 25 1.3235 -0.1948 15 2 26 -0.9983 0.3121 15 3 15 -2.2462 0.0359 15 3 16 -0.5740 -0.2417 15 3 17 -1.0581 -0.0028 15 3 18 -0.4051 -0.1923 15 3 19 1.6332 0.1060 15 3 20 -0.1836 0.0717 15 3 21 1.9469 0.2973 15 3 22 1.0260 0.1459 15 3 23 0.6949 0.0615 15 3 24 1.1551 0.1597 15 3 25 0.0701 -0.3422 15 4 15 0.2467 0.1261 15 4 16 1.0188 0.0437 15 4 17 1.2253 -0.0002 15 4 18 2.1029 -0.0663 15 4 19 1.2787 -0.3648 15 4 20 2.4764 -0.5054 15 4 21 0.6070 -0.5188 15 4 22 1.1633 -0.4856 15 4 23 0.2844 -0.0450 15 4 24 0.1410 0.1123 15 5 15 1.6939 -0.0296 15 5 16 0.2984 -0.0271 15 5 17 1.8405 0.2484 15 5 18 0.3594 -0.1766 15 5 19 -0.3891 0.4288 15 5 20 -0.2674 0.0668 15 5 21 -1.3596 0.5463 15 5 22 -0.0894 0.3709 15 6 15 -0.0501 0.8227 15 6 16 0.1039 0.6296 15 6 17 1.4413 -0.1510 15 6 18 0.4323 -0.3843 15 6 19 2.2959 -1.1274 15 6 20 0.4828 -1.8197 15 7 15 -2.4792 -0.1014 15 7 16 -1.8751 0.3510 15 7 17 -0.1191 -0.9088 16 0 16 -1.4263 4.2436 16 0 18 -2.5165 0.3737 16 0 20 0.9796 -0.1036 16 0 22 3.1921 0.2885 16 0 24 1.9375 -1.5481 16 1 16 -0.7074 -1.3989 16 1 17 1.5192 -0.4323 16 1 18 -1.5095 0.1329 16 1 19 -1.4746 0.2194 16 1 20 -3.7445 0.1868 16 1 21 -2.1099 0.3015 16 1 22 -4.9319 -0.1725 16 1 23 -0.5360 -0.1698 16 1 24 -3.3333 0.0477 16 1 25 -0.0224 -0.0973 16 2 16 2.2495 0.7443 16 2 17 -0.1786 0.5056 16 2 18 2.4080 0.0671 16 2 19 -0.0277 -0.2403 16 2 20 2.0616 -0.0011 16 2 21 -1.0709 0.0080 16 2 22 0.0389 0.7872 16 2 23 -1.2522 0.5981 16 2 24 -1.2464 1.4540 16 3 16 -2.6866 -0.2657 16 3 17 1.7128 -0.3658 16 3 18 -1.8231 -0.2760 16 3 19 -0.6054 0.0697 16 3 20 -1.3255 -0.1373 16 3 21 -0.7453 0.3856 16 3 22 -1.0505 0.0803 16 3 23 0.0606 0.1484 16 3 24 -0.7686 0.1707 16 4 16 -0.3351 -0.1346 16 4 17 -1.4825 0.4361 16 4 18 -0.6570 -0.0383 16 4 19 1.8882 0.7618 16 4 20 -0.6480 0.6172 16 4 21 2.2805 0.7679 16 4 22 -0.9189 1.2049 16 5 16 -0.5792 0.2986 16 5 17 0.3380 -0.7443 16 5 18 0.7443 -0.3415 16 5 19 -0.7559 -0.2527 16 5 20 1.2311 -0.7449 16 6 16 1.4015 -0.4629 16 6 17 0.8978 0.3747 16 6 18 1.1017 -0.7535 17 0 17 -2.1479 -0.5677 17 0 19 -1.8979 -0.7143 17 0 21 -0.1126 0.4882 17 0 23 -0.4988 0.3867 17 1 17 0.0854 0.3383 17 1 18 -1.7067 0.0418 17 1 19 -0.6070 0.5491 17 1 20 -1.0033 1.5326 17 1 21 -1.3643 -0.4392 17 1 22 0.5791 1.0167 17 1 23 -0.4822 -0.5268 17 2 17 -2.5035 -0.3154 17 2 18 -1.3046 0.0195 17 2 19 -2.0612 0.3654 17 2 20 -3.3754 -0.2350 17 2 21 -0.2394 0.5501 17 2 22 -3.6056 0.1746 17 2 23 0.4758 -0.0195 17 3 17 -0.3097 0.3253 17 3 18 0.9907 0.1053 17 3 19 -2.2897 0.0312 17 3 20 0.1932 -0.3652 17 3 21 -3.8879 -0.1105 17 3 22 0.3541 -0.7365 17 4 17 1.8401 -0.3655 17 4 18 -1.7183 0.2626 17 4 19 1.1500 0.2491 17 4 20 -2.2506 0.8325 17 5 17 -1.9788 1.0256 17 5 18 -1.5345 0.5354 18 0 18 -0.2595 -0.4518 18 0 20 1.3776 -2.6004 18 1 18 1.1248 -0.0707 18 1 19 -0.3071 -0.0224 18 1 20 2.4361 -0.0464 18 1 21 -0.8379 0.5728 18 2 18 0.1076 0.8918 18 2 19 0.4246 -0.1764 18 2 20 0.8090 1.5380 18 2 21 1.2917 -0.9067 18 3 18 0.0817 -1.1748 18 3 19 -2.8549 0.2597 18 4 18 1.4625 1.1268 19 0 19 -0.7848 -1.1046 19 1 19 3.0537 0.2699 0 0 0 0.0 0.0 ; _shelx_fab_checksum 95956 _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, -z' 'x-1/2, -y, 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 0.39903(3) 0.24732(5) 0.19246(2) 0.01642(17) Uani 1 1 d . . . . . Co2 Co 0.90029(3) 0.79609(5) 0.19272(2) 0.01682(17) Uani 1 1 d . . . . . O1 O 0.90566(13) 0.0084(3) 0.19510(9) 0.0243(6) Uani 1 1 d . . . . . O2 O 0.80310(14) -0.0888(3) 0.19071(9) 0.0251(6) Uani 1 1 d . . . . . O3 O 0.92292(17) 0.4823(3) 0.22634(13) 0.0526(10) Uani 1 1 d . . . . . O4 O 0.84810(14) 0.6162(3) 0.18994(9) 0.0240(6) Uani 1 1 d . . . . . O5 O 0.41558(16) 0.5604(3) 0.15291(12) 0.0455(9) Uani 1 1 d . . . . . O6 O 0.34964(14) 0.4290(2) 0.19278(9) 0.0231(6) Uani 1 1 d . . . . . O7 O 0.40600(13) 1.0339(3) 0.19231(9) 0.0240(6) Uani 1 1 d . . . . . O8 O 0.30268(14) 1.1313(2) 0.19186(9) 0.0244(6) Uani 1 1 d . . . . . N1 N 0.50807(17) 0.2868(3) 0.18859(12) 0.0261(8) Uani 1 1 d . . . . . N2 N 0.52243(19) 0.4054(4) 0.16953(13) 0.0356(9) Uani 1 1 d . . . . . N3 N 0.02778(18) 0.6361(4) 0.21568(12) 0.0323(9) Uani 1 1 d . . . . . N4 N 0.00997(17) 0.7547(3) 0.19778(12) 0.0255(8) Uani 1 1 d . . . . . N5 N 0.89917(16) 0.7974(3) 0.26111(11) 0.0204(7) Uani 1 1 d . . . . . N6 N 0.89156(18) 0.7608(3) 0.62332(11) 0.0263(8) Uani 1 1 d . . . . . N7 N 0.40136(17) 0.2422(3) 0.26079(11) 0.0210(7) Uani 1 1 d . . . . . N8 N 0.39950(18) 0.1965(4) 0.62381(11) 0.0273(8) Uani 1 1 d . . . . . C1 C 0.83952(19) 0.0156(4) 0.19326(12) 0.0188(8) Uani 1 1 d . . . . . C2 C 0.8666(2) 0.5045(4) 0.20482(15) 0.0319(10) Uani 1 1 d . . . . . C3 C 0.80500(19) 0.1491(4) 0.19430(12) 0.0192(8) Uani 1 1 d . . . . . C4 C 0.8474(2) 0.2611(4) 0.19864(15) 0.0264(10) Uani 1 1 d . . . . . C5 C 0.8177(2) 0.3872(4) 0.19775(15) 0.0260(9) Uani 1 1 d . . . . . C6 C 0.7464(2) 0.4014(4) 0.19296(14) 0.0232(9) Uani 1 1 d . . . . . C7 C 0.7021(2) 0.2894(4) 0.18967(13) 0.0213(9) Uani 1 1 d . . . . . C8 C 0.7327(2) 0.1629(4) 0.19042(13) 0.0223(9) Uani 1 1 d . . . . . C9 C 0.5930(2) 0.4230(5) 0.16708(18) 0.0392(12) Uani 1 1 d . . . . . C10 C 0.6258(2) 0.3089(4) 0.18495(15) 0.0280(10) Uani 1 1 d . . . . . C11 C 0.5700(2) 0.2277(4) 0.19568(14) 0.0234(9) Uani 1 1 d . . . . . C12 C 0.3647(2) 0.5388(4) 0.17618(16) 0.0318(11) Uani 1 1 d . . . . . C13 C 0.3400(2) 1.0276(4) 0.19181(13) 0.0209(8) Uani 1 1 d . . . . . C14 C 0.3174(2) 0.6563(4) 0.18431(15) 0.0269(10) Uani 1 1 d . . . . . C15 C 0.3471(2) 0.7827(4) 0.18430(16) 0.0288(10) Uani 1 1 d . . . . . C16 C 0.3055(2) 0.8935(4) 0.19052(13) 0.0218(9) Uani 1 1 d . . . . . C17 C 0.2339(2) 0.8792(4) 0.19544(13) 0.0228(9) Uani 1 1 d . . . . . C18 C 0.2036(2) 0.7516(4) 0.19540(14) 0.0248(9) Uani 1 1 d . . . . . C19 C 0.2470(2) 0.6409(4) 0.19080(14) 0.0261(9) Uani 1 1 d . . . . . C20 C 0.0979(2) 0.6188(4) 0.21752(16) 0.0338(11) Uani 1 1 d . . . . . C21 C 0.1277(2) 0.7315(4) 0.20010(15) 0.0275(10) Uani 1 1 d . . . . . C22 C 0.0712(2) 0.8140(4) 0.19073(14) 0.0245(9) Uani 1 1 d . . . . . C23 C 0.9517(2) 0.8470(4) 0.28640(14) 0.0275(9) Uani 1 1 d . . . . . C24 C 0.9487(2) 0.8535(5) 0.33036(15) 0.0343(11) Uani 1 1 d . . . . . C25 C 0.8890(2) 0.8073(4) 0.35006(14) 0.0265(9) Uani 1 1 d . . . . . C26 C 0.8340(2) 0.7611(4) 0.32364(14) 0.0271(9) Uani 1 1 d . . . . . C27 C 0.8412(2) 0.7569(4) 0.27988(14) 0.0264(9) Uani 1 1 d . . . . . C28 C 0.8852(3) 0.8068(5) 0.39712(15) 0.0344(11) Uani 1 1 d . . . . . C29 C 0.9501(7) 0.8169(17) 0.4225(3) 0.047(4) Uani 0.456(12) 1 d . . P A 1 C29' C 0.9123(7) 0.9053(13) 0.4223(3) 0.056(4) Uani 0.544(12) 1 d . . P A 2 C30' C 0.9095(7) 0.9037(11) 0.4663(3) 0.049(3) Uani 0.544(12) 1 d . . P A 2 C30 C 0.9492(7) 0.8155(19) 0.4661(4) 0.059(5) Uani 0.456(12) 1 d . . P A 1 C31 C 0.8814(3) 0.7971(5) 0.48663(16) 0.0405(12) Uani 1 1 d . . . . . C32' C 0.8447(5) 0.6966(10) 0.4615(3) 0.032(2) Uani 0.544(12) 1 d . . P A 2 C32 C 0.8246(7) 0.794(2) 0.4607(4) 0.065(5) Uani 0.456(12) 1 d . . P A 1 C33' C 0.8467(5) 0.7025(9) 0.4176(3) 0.028(2) Uani 0.544(12) 1 d . . P A 2 C33 C 0.8277(7) 0.801(2) 0.4170(4) 0.062(5) Uani 0.456(12) 1 d . . P A 1 C34 C 0.8429(3) 0.6966(5) 0.59904(16) 0.0412(12) Uani 1 1 d . . . . . C35 C 0.8372(3) 0.7072(6) 0.55536(17) 0.0500(14) Uani 1 1 d . . . . . C36 C 0.8833(3) 0.7884(5) 0.53420(15) 0.0377(11) Uani 1 1 d . . . . . C37 C 0.9325(3) 0.8564(6) 0.55945(16) 0.0583(17) Uani 1 1 d . . . . . C38 C 0.9355(3) 0.8379(6) 0.60345(16) 0.0535(15) Uani 1 1 d . . . . . C39 C 0.4569(2) 0.1954(5) 0.28373(15) 0.0372(11) Uani 1 1 d . . . . . C40 C 0.4585(2) 0.1805(6) 0.32768(15) 0.0404(12) Uani 1 1 d . . . . . C41 C 0.3999(2) 0.2159(5) 0.34990(14) 0.0304(10) Uani 1 1 d . . . . . C42 C 0.3418(2) 0.2585(5) 0.32558(15) 0.0334(11) Uani 1 1 d . . . . . C43 C 0.3446(2) 0.2709(5) 0.28218(14) 0.0306(10) Uani 1 1 d . . . . . C44 C 0.3998(2) 0.2023(5) 0.39692(15) 0.0383(11) Uani 1 1 d . . . . . C45 C 0.4621(4) 0.2129(12) 0.4225(3) 0.0660(19) Uani 0.719(6) 1 d . U P B 1 C45' C 0.4389(12) 0.113(3) 0.4214(7) 0.065(2) Uani 0.281(6) 1 d . U P B 2 C46 C 0.4618(4) 0.2062(12) 0.4664(3) 0.067(2) Uani 0.719(6) 1 d . U P B 1 C46' C 0.4383(12) 0.112(3) 0.4651(7) 0.067(3) Uani 0.281(6) 1 d . U P B 2 C47 C 0.3989(3) 0.1882(6) 0.48689(16) 0.0489(14) Uani 1 1 d . . . . . C48 C 0.3414(4) 0.1569(11) 0.4610(2) 0.0638(19) Uani 0.719(6) 1 d . U P B 1 C48' C 0.3571(11) 0.292(3) 0.4648(6) 0.064(2) Uani 0.281(6) 1 d . U P B 2 C49 C 0.3404(4) 0.1646(11) 0.4171(2) 0.0631(19) Uani 0.719(6) 1 d . U P B 1 C49' C 0.3569(11) 0.298(3) 0.4194(6) 0.064(3) Uani 0.281(6) 1 d . U P B 2 C50 C 0.3523(7) 0.2583(13) 0.5998(3) 0.082(2) Uani 0.649(6) 1 d . U P C 1 C50' C 0.4090(13) 0.308(2) 0.6010(6) 0.082(3) Uani 0.351(6) 1 d . U P C 2 C51 C 0.3487(7) 0.2517(14) 0.5554(3) 0.085(2) Uani 0.649(6) 1 d . U P C 1 C51' C 0.4075(13) 0.320(2) 0.5581(6) 0.083(3) Uani 0.351(6) 1 d . U P C 2 C52 C 0.3991(3) 0.1878(6) 0.53379(16) 0.0458(13) Uani 1 1 d . . . . . C53 C 0.4454(6) 0.1162(13) 0.5600(3) 0.079(2) Uani 0.649(6) 1 d . U P C 1 C53' C 0.3826(12) 0.085(2) 0.5552(6) 0.081(3) Uani 0.351(6) 1 d . U P C 2 C54 C 0.4433(6) 0.1220(12) 0.6032(3) 0.076(2) Uani 0.649(6) 1 d . U P C 1 C54' C 0.3846(12) 0.093(2) 0.6004(6) 0.080(3) Uani 0.351(6) 1 d . U P C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0121(3) 0.0103(3) 0.0271(3) 0.0001(2) 0.0030(2) -0.0003(2) Co2 0.0122(3) 0.0113(3) 0.0271(3) 0.0003(2) 0.0016(2) 0.0009(2) O1 0.0112(13) 0.0176(15) 0.0443(17) -0.0002(12) 0.0036(12) 0.0026(11) O2 0.0169(14) 0.0148(14) 0.0436(17) -0.0014(12) 0.0019(12) -0.0002(11) O3 0.0359(19) 0.0314(19) 0.088(3) 0.0119(19) -0.0175(19) -0.0078(15) O4 0.0250(15) 0.0126(14) 0.0342(16) 0.0003(12) 0.0012(12) -0.0014(11) O5 0.0292(17) 0.0298(18) 0.079(3) 0.0120(17) 0.0183(17) 0.0084(14) O6 0.0233(14) 0.0076(13) 0.0387(16) 0.0025(11) 0.0048(12) 0.0023(11) O7 0.0166(14) 0.0140(14) 0.0418(17) -0.0006(12) 0.0045(12) -0.0004(11) O8 0.0187(14) 0.0087(13) 0.0457(17) 0.0002(12) 0.0014(12) 0.0008(11) N1 0.0197(18) 0.0142(17) 0.045(2) 0.0020(15) 0.0057(16) -0.0007(14) N2 0.0244(19) 0.022(2) 0.061(3) 0.0062(18) 0.0103(18) -0.0010(15) N3 0.0250(19) 0.023(2) 0.048(2) 0.0043(17) 0.0009(17) 0.0014(15) N4 0.0171(17) 0.0161(18) 0.044(2) 0.0061(15) 0.0019(15) 0.0003(13) N5 0.0135(16) 0.0153(17) 0.0327(19) 0.0006(14) 0.0030(14) 0.0004(13) N6 0.0237(19) 0.0245(19) 0.031(2) -0.0009(15) 0.0076(15) -0.0040(14) N7 0.0160(17) 0.0166(17) 0.0305(19) -0.0010(14) 0.0023(14) -0.0009(13) N8 0.0255(19) 0.026(2) 0.0300(19) -0.0006(16) 0.0018(15) -0.0011(15) C1 0.0153(19) 0.013(2) 0.028(2) 0.0017(15) -0.0006(16) 0.0030(15) C2 0.022(2) 0.023(2) 0.051(3) 0.002(2) 0.002(2) 0.0009(18) C3 0.0158(19) 0.0130(19) 0.029(2) 0.0012(16) 0.0020(16) -0.0018(15) C4 0.016(2) 0.016(2) 0.048(3) 0.0017(18) 0.0053(19) 0.0018(16) C5 0.016(2) 0.015(2) 0.047(3) 0.0039(18) 0.0028(18) -0.0008(16) C6 0.019(2) 0.013(2) 0.037(2) -0.0010(17) 0.0043(17) -0.0017(16) C7 0.0133(19) 0.015(2) 0.036(2) 0.0001(17) 0.0042(17) -0.0037(15) C8 0.0165(19) 0.013(2) 0.037(2) -0.0017(17) 0.0047(17) 0.0034(16) C9 0.017(2) 0.030(3) 0.072(4) 0.009(2) 0.009(2) 0.0017(19) C10 0.017(2) 0.015(2) 0.052(3) 0.0009(18) 0.0030(19) 0.0031(16) C11 0.0122(19) 0.017(2) 0.041(2) -0.0008(18) 0.0026(17) -0.0001(15) C12 0.018(2) 0.022(2) 0.056(3) -0.008(2) 0.003(2) 0.0033(17) C13 0.017(2) 0.012(2) 0.034(2) -0.0020(16) 0.0040(16) -0.0024(15) C14 0.017(2) 0.010(2) 0.053(3) 0.0022(18) 0.0032(19) 0.0002(16) C15 0.017(2) 0.012(2) 0.057(3) -0.0003(19) 0.001(2) 0.0025(16) C16 0.0172(19) 0.012(2) 0.036(2) 0.0028(16) 0.0016(17) 0.0008(15) C17 0.020(2) 0.014(2) 0.034(2) 0.0005(17) 0.0020(17) -0.0003(16) C18 0.016(2) 0.017(2) 0.042(3) 0.0028(17) 0.0026(18) 0.0033(16) C19 0.019(2) 0.017(2) 0.043(3) 0.0021(18) -0.0008(18) 0.0018(16) C20 0.020(2) 0.023(2) 0.058(3) 0.005(2) 0.003(2) 0.0002(18) C21 0.019(2) 0.014(2) 0.049(3) 0.0032(18) 0.0056(19) -0.0049(16) C22 0.019(2) 0.017(2) 0.038(2) 0.0031(17) 0.0045(18) 0.0040(16) C23 0.023(2) 0.027(2) 0.032(2) -0.0041(18) 0.0024(18) -0.0058(18) C24 0.029(2) 0.038(3) 0.037(3) -0.005(2) 0.003(2) -0.005(2) C25 0.028(2) 0.021(2) 0.031(2) -0.0018(17) 0.0057(18) 0.0039(17) C26 0.024(2) 0.022(2) 0.035(2) 0.0025(18) 0.0017(19) 0.0048(17) C27 0.017(2) 0.029(2) 0.033(2) 0.0030(18) 0.0008(18) 0.0021(17) C28 0.039(3) 0.032(3) 0.033(3) -0.002(2) 0.007(2) -0.001(2) C29 0.040(7) 0.078(11) 0.023(5) 0.004(6) -0.002(5) -0.022(7) C29' 0.081(9) 0.049(7) 0.038(6) 0.003(5) 0.012(6) -0.033(7) C30' 0.065(8) 0.043(7) 0.039(6) 0.001(5) 0.006(5) -0.022(6) C30 0.047(8) 0.100(13) 0.029(6) 0.010(7) -0.001(5) -0.021(8) C31 0.044(3) 0.044(3) 0.034(3) -0.002(2) 0.009(2) 0.000(2) C32' 0.035(5) 0.028(5) 0.034(5) -0.005(4) 0.011(4) -0.003(4) C32 0.041(8) 0.120(17) 0.035(7) -0.011(8) 0.011(6) -0.016(9) C33' 0.033(5) 0.023(5) 0.028(4) 0.000(3) 0.005(4) 0.002(4) C33 0.037(7) 0.121(17) 0.028(6) 0.007(7) 0.003(5) -0.003(8) C34 0.036(3) 0.049(3) 0.039(3) -0.004(2) 0.003(2) -0.013(2) C35 0.047(3) 0.064(4) 0.039(3) -0.001(3) 0.002(2) -0.017(3) C36 0.042(3) 0.038(3) 0.034(3) 0.000(2) 0.008(2) 0.001(2) C37 0.082(4) 0.062(4) 0.032(3) 0.001(3) 0.005(3) -0.035(3) C38 0.072(4) 0.056(4) 0.033(3) -0.002(3) 0.011(3) -0.030(3) C39 0.024(2) 0.054(3) 0.034(3) 0.006(2) 0.0026(19) 0.008(2) C40 0.026(2) 0.059(3) 0.036(3) 0.003(2) 0.002(2) 0.013(2) C41 0.025(2) 0.038(3) 0.028(2) -0.0043(19) 0.0032(18) -0.0023(19) C42 0.021(2) 0.042(3) 0.037(3) -0.003(2) 0.0048(19) -0.0001(19) C43 0.019(2) 0.042(3) 0.031(2) -0.002(2) 0.0028(18) 0.0029(19) C44 0.031(3) 0.052(3) 0.032(3) 0.001(2) 0.003(2) 0.001(2) C45 0.036(3) 0.127(5) 0.036(3) -0.001(4) 0.003(3) -0.004(3) C45' 0.042(4) 0.120(6) 0.034(4) 0.001(5) 0.004(4) 0.003(4) C46 0.038(3) 0.129(5) 0.036(3) 0.000(4) 0.006(3) -0.003(4) C46' 0.044(5) 0.121(6) 0.036(4) 0.002(5) 0.006(4) 0.002(5) C47 0.039(3) 0.074(4) 0.034(3) 0.002(3) 0.006(2) 0.007(3) C48 0.039(3) 0.119(5) 0.034(3) 0.003(3) 0.005(3) -0.009(3) C48' 0.040(4) 0.121(6) 0.033(4) 0.001(4) 0.004(4) 0.003(4) C49 0.039(3) 0.118(5) 0.033(3) 0.004(3) 0.004(3) -0.006(3) C49' 0.039(4) 0.121(6) 0.032(4) -0.001(5) 0.007(4) 0.003(5) C50 0.088(5) 0.120(6) 0.038(3) 0.006(4) 0.007(4) 0.055(5) C50' 0.097(5) 0.112(6) 0.036(4) 0.004(4) 0.006(5) 0.040(5) C51 0.091(5) 0.124(6) 0.040(4) 0.007(4) 0.006(4) 0.052(5) C51' 0.098(5) 0.112(6) 0.039(4) 0.005(4) 0.007(5) 0.042(5) C52 0.039(3) 0.068(4) 0.030(3) 0.000(3) 0.002(2) -0.002(3) C53 0.090(5) 0.110(5) 0.036(3) -0.002(4) 0.009(4) 0.051(5) C53' 0.096(5) 0.113(6) 0.037(4) 0.000(4) 0.009(5) 0.044(5) C54 0.088(5) 0.107(5) 0.033(3) 0.001(4) 0.007(4) 0.054(5) C54' 0.096(5) 0.111(6) 0.034(4) 0.005(4) 0.009(5) 0.044(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 '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 -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 '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 O6 Co1 O7 156.26(10) . 1_545 ? O6 Co1 O8 95.13(10) . 1_545 ? O6 Co1 N1 106.50(12) . . ? O6 Co1 N6 91.80(12) . 4_565 ? O6 Co1 N7 90.16(12) . . ? O6 Co1 C13 125.72(12) . 1_545 ? O7 Co1 O8 61.13(10) 1_545 1_545 ? O7 Co1 N6 87.76(12) 1_545 4_565 ? O7 Co1 C13 30.55(11) 1_545 1_545 ? O8 Co1 C13 30.59(11) 1_545 1_545 ? N1 Co1 O7 97.20(11) . 1_545 ? N1 Co1 O8 158.04(12) . 1_545 ? N1 Co1 N6 87.99(14) . 4_565 ? N1 Co1 N7 95.21(14) . . ? N1 Co1 C13 127.66(13) . 1_545 ? N6 Co1 O8 87.62(12) 4_565 1_545 ? N6 Co1 C13 87.21(13) 4_565 1_545 ? N7 Co1 O7 88.86(11) . 1_545 ? N7 Co1 O8 88.31(12) . 1_545 ? N7 Co1 N6 175.62(13) . 4_565 ? N7 Co1 C13 88.46(13) . 1_545 ? O1 Co2 O2 60.71(10) 1_565 1_565 ? O1 Co2 N5 87.83(12) 1_565 . ? O1 Co2 N8 89.90(12) 1_565 4_665 ? O1 Co2 C1 30.40(11) 1_565 1_565 ? O2 Co2 C1 30.31(11) 1_565 1_565 ? O4 Co2 O1 153.95(10) . 1_565 ? O4 Co2 O2 93.24(11) . 1_565 ? O4 Co2 N4 107.53(12) . 1_655 ? O4 Co2 N5 91.03(12) . . ? O4 Co2 N8 90.54(12) . 4_665 ? O4 Co2 C1 123.55(12) . 1_565 ? N4 Co2 O1 98.48(11) 1_655 1_565 ? N4 Co2 O2 159.14(12) 1_655 1_565 ? N4 Co2 N5 89.23(13) 1_655 . ? N4 Co2 N8 92.17(14) 1_655 4_665 ? N4 Co2 C1 128.86(13) 1_655 1_565 ? N5 Co2 O2 88.51(12) . 1_565 ? N5 Co2 N8 177.49(13) . 4_665 ? N5 Co2 C1 87.69(12) . 1_565 ? N8 Co2 O2 89.44(12) 4_665 1_565 ? N8 Co2 C1 89.81(13) 4_665 1_565 ? C1 O1 Co2 90.6(2) . 1_545 ? C1 O2 Co2 88.6(2) . 1_545 ? C2 O4 Co2 129.9(3) . . ? C12 O6 Co1 131.5(3) . . ? C13 O7 Co1 89.3(2) . 1_565 ? C13 O8 Co1 88.1(2) . 1_565 ? N2 N1 Co1 113.9(3) . . ? C11 N1 Co1 140.3(3) . . ? C11 N1 N2 105.5(3) . . ? C9 N2 N1 111.0(4) . . ? C20 N3 N4 111.0(3) . . ? N3 N4 Co2 115.3(2) . 1_455 ? C22 N4 Co2 139.6(3) . 1_455 ? C22 N4 N3 105.0(3) . . ? C23 N5 Co2 123.1(3) . . ? C23 N5 C27 117.5(4) . . ? C27 N5 Co2 119.1(3) . . ? C34 N6 Co1 124.0(3) . 4_666 ? C38 N6 Co1 118.8(3) . 4_666 ? C38 N6 C34 117.1(4) . . ? C39 N7 Co1 121.5(3) . . ? C43 N7 Co1 121.4(3) . . ? C43 N7 C39 116.7(4) . . ? C50 N8 Co2 122.1(5) . 4_566 ? C50 N8 C54 115.3(7) . . ? C54 N8 Co2 122.5(5) . 4_566 ? C54' N8 C50' 113.5(13) . . ? O1 C1 Co2 59.04(19) . 1_545 ? O1 C1 C3 119.4(3) . . ? O2 C1 Co2 61.09(19) . 1_545 ? O2 C1 O1 120.1(3) . . ? O2 C1 C3 120.5(3) . . ? C3 C1 Co2 178.3(3) . 1_545 ? O3 C2 C5 116.3(4) . . ? O4 C2 O3 124.8(4) . . ? O4 C2 C5 118.9(4) . . ? C4 C3 C1 118.3(3) . . ? C8 C3 C1 121.7(3) . . ? C8 C3 C4 120.0(4) . . ? C5 C4 C3 120.2(4) . . ? C4 C5 C2 117.5(4) . . ? C6 C5 C2 122.4(4) . . ? C6 C5 C4 120.0(4) . . ? C5 C6 C7 120.9(4) . . ? C6 C7 C10 119.2(4) . . ? C8 C7 C6 118.6(4) . . ? C8 C7 C10 122.2(4) . . ? C3 C8 C7 120.3(4) . . ? N2 C9 C10 107.0(4) . . ? C9 C10 C7 124.6(4) . . ? C11 C10 C7 131.4(4) . . ? C11 C10 C9 104.0(4) . . ? N1 C11 C10 112.4(4) . . ? O5 C12 C14 116.4(4) . . ? O6 C12 O5 126.0(4) . . ? O6 C12 C14 117.6(4) . . ? O7 C13 Co1 60.11(19) . 1_565 ? O7 C13 O8 121.4(3) . . ? O7 C13 C16 118.8(3) . . ? O8 C13 Co1 61.27(19) . 1_565 ? O8 C13 C16 119.8(3) . . ? C16 C13 Co1 178.5(3) . 1_565 ? C15 C14 C12 117.7(4) . . ? C19 C14 C12 122.1(4) . . ? C19 C14 C15 120.2(4) . . ? C16 C15 C14 119.8(4) . . ? C15 C16 C13 118.2(3) . . ? C15 C16 C17 120.3(4) . . ? C17 C16 C13 121.4(3) . . ? C16 C17 C18 120.0(4) . . ? C17 C18 C21 122.0(4) . . ? C19 C18 C17 118.7(4) . . ? C19 C18 C21 119.3(4) . . ? C14 C19 C18 120.8(4) . . ? N3 C20 C21 107.7(4) . . ? C20 C21 C18 125.0(4) . . ? C22 C21 C18 131.0(4) . . ? C22 C21 C20 104.0(4) . . ? N4 C22 C21 112.1(4) . . ? N5 C23 C24 122.5(4) . . ? C23 C24 C25 119.9(4) . . ? C24 C25 C28 121.5(4) . . ? C26 C25 C24 117.2(4) . . ? C26 C25 C28 121.3(4) . . ? C27 C26 C25 119.4(4) . . ? N5 C27 C26 123.4(4) . . ? C29 C28 C25 117.7(6) . . ? C29' C28 C25 122.8(6) . . ? C29' C28 C33' 117.4(6) . . ? C33' C28 C25 119.7(5) . . ? C33 C28 C25 124.6(7) . . ? C33 C28 C29 117.7(8) . . ? C30 C29 C28 119.8(10) . . ? C28 C29' C30' 122.7(8) . . ? C31 C30' C29' 120.5(9) . . ? C29 C30 C31 119.3(10) . . ? C30' C31 C32' 119.2(7) . . ? C30' C31 C36 121.3(6) . . ? C30 C31 C36 117.6(6) . . ? C32' C31 C36 119.4(5) . . ? C32 C31 C30 116.2(8) . . ? C32 C31 C36 126.2(7) . . ? C33' C32' C31 118.4(7) . . ? C31 C32 C33 122.3(11) . . ? C32' C33' C28 120.9(7) . . ? C28 C33 C32 124.3(11) . . ? N6 C34 C35 123.2(5) . . ? C34 C35 C36 120.0(5) . . ? C35 C36 C31 121.7(5) . . ? C37 C36 C31 121.7(5) . . ? C37 C36 C35 116.5(5) . . ? C36 C37 C38 119.7(5) . . ? N6 C38 C37 123.4(5) . . ? N7 C39 C40 123.4(4) . . ? C39 C40 C41 119.4(4) . . ? C40 C41 C44 121.0(4) . . ? C42 C41 C40 116.5(4) . . ? C42 C41 C44 122.4(4) . . ? C43 C42 C41 120.3(4) . . ? N7 C43 C42 123.5(4) . . ? C45 C44 C41 121.1(5) . . ? C45' C44 C41 125.9(10) . . ? C45' C44 C49' 117.5(13) . . ? C49 C44 C41 121.6(5) . . ? C49 C44 C45 116.9(6) . . ? C49' C44 C41 116.5(9) . . ? C46 C45 C44 121.3(7) . . ? C44 C45' C46' 122(2) . . ? C45 C46 C47 120.7(7) . . ? C47 C46' C45' 124(2) . . ? C46 C47 C52 120.0(6) . . ? C46' C47 C48' 119.5(14) . . ? C46' C47 C52 123.7(11) . . ? C48 C47 C46 116.0(6) . . ? C48 C47 C52 123.6(5) . . ? C52 C47 C48' 116.5(9) . . ? C47 C48 C49 123.3(7) . . ? C49' C48' C47 118.3(19) . . ? C48 C49 C44 120.3(7) . . ? C48' C49' C44 119(2) . . ? N8 C50 C51 123.5(9) . . ? N8 C50' C51' 127(2) . . ? C52 C51 C50 121.2(9) . . ? C50' C51' C52 114(2) . . ? C47 C52 C51' 119.1(9) . . ? C51 C52 C47 121.9(6) . . ? C51 C52 C53 113.5(7) . . ? C53 C52 C47 124.4(6) . . ? C53' C52 C47 122.4(10) . . ? C53' C52 C51' 117.7(12) . . ? C54 C53 C52 121.4(8) . . ? C52 C53' C54' 118(2) . . ? N8 C54 C53 124.3(9) . . ? N8 C54' C53' 128(2) . . ? 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 O6 2.057(3) . ? Co1 O7 2.151(3) 1_545 ? Co1 O8 2.176(3) 1_545 ? Co1 N1 2.127(3) . ? Co1 N6 2.163(4) 4_565 ? Co1 N7 2.137(4) . ? Co1 C13 2.481(4) 1_545 ? Co2 O1 2.139(3) 1_565 ? Co2 O2 2.184(3) 1_565 ? Co2 O4 2.065(3) . ? Co2 N4 2.132(3) 1_655 ? Co2 N5 2.142(3) . ? Co2 N8 2.157(4) 4_665 ? Co2 C1 2.494(4) 1_565 ? O1 C1 1.262(4) . ? O2 C1 1.259(5) . ? O3 C2 1.259(5) . ? O4 C2 1.260(5) . ? O5 C12 1.261(5) . ? O6 C12 1.260(5) . ? O7 C13 1.261(4) . ? O8 C13 1.263(5) . ? N1 N2 1.368(5) . ? N1 C11 1.330(5) . ? N2 C9 1.363(5) . ? N3 N4 1.354(5) . ? N3 C20 1.347(5) . ? N4 C22 1.340(5) . ? N5 C23 1.341(5) . ? N5 C27 1.341(5) . ? N6 C34 1.335(6) . ? N6 C38 1.321(6) . ? N7 C39 1.335(5) . ? N7 C43 1.334(5) . ? N8 C50 1.302(11) . ? N8 C50' 1.35(2) . ? N8 C54 1.315(10) . ? N8 C54' 1.29(2) . ? C1 C3 1.496(5) . ? C2 C5 1.513(6) . ? C3 C4 1.390(5) . ? C3 C8 1.386(5) . ? C4 C5 1.388(6) . ? C5 C6 1.369(5) . ? C6 C7 1.408(5) . ? C7 C8 1.399(6) . ? C7 C10 1.469(5) . ? C9 C10 1.410(6) . ? C10 C11 1.397(6) . ? C12 C14 1.516(6) . ? C13 C16 1.500(5) . ? C14 C15 1.393(6) . ? C14 C19 1.377(6) . ? C15 C16 1.387(6) . ? C16 C17 1.390(5) . ? C17 C18 1.407(6) . ? C18 C19 1.399(6) . ? C18 C21 1.477(6) . ? C20 C21 1.392(6) . ? C21 C22 1.381(6) . ? C23 C24 1.382(6) . ? C24 C25 1.401(6) . ? C25 C26 1.384(6) . ? C25 C28 1.479(6) . ? C26 C27 1.384(6) . ? C28 C29 1.441(12) . ? C28 C29' 1.353(11) . ? C28 C33' 1.448(10) . ? C28 C33 1.290(13) . ? C29 C30 1.363(16) . ? C29' C30' 1.381(14) . ? C30' C31 1.370(11) . ? C30 C31 1.486(14) . ? C31 C32' 1.440(10) . ? C31 C32 1.319(14) . ? C31 C36 1.490(7) . ? C32' C33' 1.378(12) . ? C32 C33 1.374(17) . ? C34 C35 1.370(7) . ? C35 C36 1.392(7) . ? C36 C37 1.377(7) . ? C37 C38 1.388(7) . ? C39 C40 1.382(6) . ? C40 C41 1.392(6) . ? C41 C42 1.381(6) . ? C41 C44 1.478(6) . ? C42 C43 1.368(6) . ? C44 C45 1.402(9) . ? C44 C45' 1.38(3) . ? C44 C49 1.378(9) . ? C44 C49' 1.47(2) . ? C45 C46 1.377(11) . ? C45' C46' 1.37(3) . ? C46 C47 1.401(10) . ? C46' C47 1.29(3) . ? C47 C48 1.368(9) . ? C47 C48' 1.47(3) . ? C47 C52 1.468(7) . ? C48 C49 1.375(10) . ? C48' C49' 1.42(3) . ? C50 C51 1.389(14) . ? C50' C51' 1.35(2) . ? C51 C52 1.363(12) . ? C51' C52 1.54(2) . ? C52 C53 1.377(11) . ? C52 C53' 1.28(2) . ? C53 C54 1.358(12) . ? C53' C54' 1.42(2) . ? 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 O6 C12 O5 3.0(7) . . . . ? Co1 O6 C12 C14 -177.7(3) . . . . ? Co1 O7 C13 O8 -0.4(4) 1_565 . . . ? Co1 O7 C13 C16 178.8(3) 1_565 . . . ? Co1 O8 C13 O7 0.4(4) 1_565 . . . ? Co1 O8 C13 C16 -178.8(3) 1_565 . . . ? Co1 N1 N2 C9 -178.4(3) . . . . ? Co1 N1 C11 C10 177.6(4) . . . . ? Co1 N6 C34 C35 177.3(4) 4_666 . . . ? Co1 N6 C38 C37 -176.0(5) 4_666 . . . ? Co1 N7 C39 C40 -174.7(4) . . . . ? Co1 N7 C43 C42 174.4(4) . . . . ? Co2 O1 C1 O2 -0.6(4) 1_545 . . . ? Co2 O1 C1 C3 179.1(3) 1_545 . . . ? Co2 O2 C1 O1 0.6(4) 1_545 . . . ? Co2 O2 C1 C3 -179.1(3) 1_545 . . . ? Co2 O4 C2 O3 2.1(7) . . . . ? Co2 O4 C2 C5 -179.5(3) . . . . ? Co2 N4 C22 C21 -179.3(3) 1_455 . . . ? Co2 N5 C23 C24 176.5(3) . . . . ? Co2 N5 C27 C26 -176.3(3) . . . . ? Co2 N8 C50 C51 -177.6(11) 4_566 . . . ? Co2 N8 C50' C51' -177.6(19) 4_566 . . . ? Co2 N8 C54 C53 -178.8(11) 4_566 . . . ? Co2 N8 C54' C53' 179.1(16) 4_566 . . . ? O1 C1 C3 C4 -2.0(6) . . . . ? O1 C1 C3 C8 177.0(4) . . . . ? O2 C1 C3 C4 177.8(4) . . . . ? O2 C1 C3 C8 -3.2(6) . . . . ? O3 C2 C5 C4 -26.2(6) . . . . ? O3 C2 C5 C6 150.2(5) . . . . ? O4 C2 C5 C4 155.2(4) . . . . ? O4 C2 C5 C6 -28.4(7) . . . . ? O5 C12 C14 C15 -29.5(6) . . . . ? O5 C12 C14 C19 149.3(5) . . . . ? O6 C12 C14 C15 151.1(4) . . . . ? O6 C12 C14 C19 -30.1(7) . . . . ? O7 C13 C16 C15 -8.3(6) . . . . ? O7 C13 C16 C17 171.6(4) . . . . ? O8 C13 C16 C15 170.9(4) . . . . ? O8 C13 C16 C17 -9.2(6) . . . . ? N1 N2 C9 C10 0.9(6) . . . . ? N2 N1 C11 C10 4.9(5) . . . . ? N2 C9 C10 C7 -178.2(4) . . . . ? N2 C9 C10 C11 2.0(5) . . . . ? N3 N4 C22 C21 5.5(5) . . . . ? N3 C20 C21 C18 -178.9(4) . . . . ? N3 C20 C21 C22 3.0(5) . . . . ? N4 N3 C20 C21 0.2(5) . . . . ? N5 C23 C24 C25 -0.1(7) . . . . ? N6 C34 C35 C36 -0.3(9) . . . . ? N7 C39 C40 C41 -0.3(8) . . . . ? N8 C50 C51 C52 -6(2) . . . . ? N8 C50' C51' C52 -5(3) . . . . ? C1 C3 C4 C5 177.0(4) . . . . ? C1 C3 C8 C7 -177.2(4) . . . . ? C2 C5 C6 C7 -175.2(4) . . . . ? C3 C4 C5 C2 177.1(4) . . . . ? C3 C4 C5 C6 0.6(7) . . . . ? C4 C3 C8 C7 1.8(6) . . . . ? C4 C5 C6 C7 1.2(7) . . . . ? C5 C6 C7 C8 -1.4(6) . . . . ? C5 C6 C7 C10 179.5(4) . . . . ? C6 C7 C8 C3 -0.1(6) . . . . ? C6 C7 C10 C9 26.0(7) . . . . ? C6 C7 C10 C11 -154.1(5) . . . . ? C7 C10 C11 N1 175.8(4) . . . . ? C8 C3 C4 C5 -2.0(7) . . . . ? C8 C7 C10 C9 -153.0(5) . . . . ? C8 C7 C10 C11 26.8(8) . . . . ? C9 C10 C11 N1 -4.4(5) . . . . ? C10 C7 C8 C3 179.0(4) . . . . ? C11 N1 N2 C9 -3.5(5) . . . . ? C12 C14 C15 C16 178.4(4) . . . . ? C12 C14 C19 C18 -175.7(4) . . . . ? C13 C16 C17 C18 -178.0(4) . . . . ? C14 C15 C16 C13 177.9(4) . . . . ? C14 C15 C16 C17 -2.0(7) . . . . ? C15 C14 C19 C18 3.1(7) . . . . ? C15 C16 C17 C18 1.9(7) . . . . ? C16 C17 C18 C19 0.7(7) . . . . ? C16 C17 C18 C21 -179.4(4) . . . . ? C17 C18 C19 C14 -3.2(7) . . . . ? C17 C18 C21 C20 -152.2(5) . . . . ? C17 C18 C21 C22 25.3(8) . . . . ? C18 C21 C22 N4 176.8(5) . . . . ? C19 C14 C15 C16 -0.5(7) . . . . ? C19 C18 C21 C20 27.8(7) . . . . ? C19 C18 C21 C22 -154.7(5) . . . . ? C20 N3 N4 Co2 180.0(3) . . . 1_455 ? C20 N3 N4 C22 -3.4(5) . . . . ? C20 C21 C22 N4 -5.4(5) . . . . ? C21 C18 C19 C14 176.9(4) . . . . ? C23 N5 C27 C26 -1.5(6) . . . . ? C23 C24 C25 C26 -2.4(7) . . . . ? C23 C24 C25 C28 177.1(4) . . . . ? C24 C25 C26 C27 2.9(6) . . . . ? C24 C25 C28 C29 -18.1(10) . . . . ? C24 C25 C28 C29' 38.1(10) . . . . ? C24 C25 C28 C33' -146.5(6) . . . . ? C24 C25 C28 C33 160.1(12) . . . . ? C25 C26 C27 N5 -1.0(6) . . . . ? C25 C28 C29 C30 -179.3(12) . . . . ? C25 C28 C29' C30' -179.1(10) . . . . ? C25 C28 C33' C32' 177.3(7) . . . . ? C25 C28 C33 C32 176.7(14) . . . . ? C26 C25 C28 C29 161.4(9) . . . . ? C26 C25 C28 C29' -142.4(9) . . . . ? C26 C25 C28 C33' 33.0(8) . . . . ? C26 C25 C28 C33 -20.4(13) . . . . ? C27 N5 C23 C24 2.0(6) . . . . ? C28 C25 C26 C27 -176.6(4) . . . . ? C28 C29 C30 C31 3(2) . . . . ? C28 C29' C30' C31 3(2) . . . . ? C29 C28 C33 C32 -5(2) . . . . ? C29 C30 C31 C32 -6(2) . . . . ? C29 C30 C31 C36 176.6(12) . . . . ? C29' C28 C33' C32' -7.0(13) . . . . ? C29' C30' C31 C32' -9.9(16) . . . . ? C29' C30' C31 C36 174.8(10) . . . . ? C30' C31 C32' C33' 8.1(13) . . . . ? C30' C31 C36 C35 159.0(8) . . . . ? C30' C31 C36 C37 -23.4(10) . . . . ? C30 C31 C32 C33 3(2) . . . . ? C30 C31 C36 C35 -145.4(10) . . . . ? C30 C31 C36 C37 32.1(11) . . . . ? C31 C32' C33' C28 0.4(13) . . . . ? C31 C32 C33 C28 2(3) . . . . ? C31 C36 C37 C38 -175.4(6) . . . . ? C32' C31 C36 C35 -16.3(9) . . . . ? C32' C31 C36 C37 161.3(7) . . . . ? C32 C31 C36 C35 36.8(14) . . . . ? C32 C31 C36 C37 -145.6(13) . . . . ? C33' C28 C29' C30' 5.4(17) . . . . ? C33 C28 C29 C30 2(2) . . . . ? C34 N6 C38 C37 1.2(9) . . . . ? C34 C35 C36 C31 176.7(5) . . . . ? C34 C35 C36 C37 -1.0(9) . . . . ? C35 C36 C37 C38 2.3(9) . . . . ? C36 C31 C32' C33' -176.6(7) . . . . ? C36 C31 C32 C33 -179.1(13) . . . . ? C36 C37 C38 N6 -2.5(10) . . . . ? C38 N6 C34 C35 0.2(8) . . . . ? C39 N7 C43 C42 2.0(7) . . . . ? C39 C40 C41 C42 3.1(7) . . . . ? C39 C40 C41 C44 -179.6(5) . . . . ? C40 C41 C42 C43 -3.4(7) . . . . ? C40 C41 C44 C45 29.2(9) . . . . ? C40 C41 C44 C45' -27.2(16) . . . . ? C40 C41 C44 C49 -143.6(7) . . . . ? C40 C41 C44 C49' 149.2(12) . . . . ? C41 C42 C43 N7 0.9(7) . . . . ? C41 C44 C45 C46 177.1(9) . . . . ? C41 C44 C45' C46' 176.5(18) . . . . ? C41 C44 C49 C48 -177.9(8) . . . . ? C41 C44 C49' C48' -177.8(17) . . . . ? C42 C41 C44 C45 -153.6(7) . . . . ? C42 C41 C44 C45' 150.0(15) . . . . ? C42 C41 C44 C49 33.6(9) . . . . ? C42 C41 C44 C49' -33.5(13) . . . . ? C43 N7 C39 C40 -2.3(7) . . . . ? C44 C41 C42 C43 179.3(5) . . . . ? C44 C45 C46 C47 0.2(17) . . . . ? C44 C45' C46' C47 4(4) . . . . ? C45 C44 C49 C48 8.9(14) . . . . ? C45 C46 C47 C48 10.0(15) . . . . ? C45 C46 C47 C52 -177.0(9) . . . . ? C45' C44 C49' C48' -1(3) . . . . ? C45' C46' C47 C48' -7(4) . . . . ? C45' C46' C47 C52 -179(2) . . . . ? C46 C47 C48 C49 -11.1(15) . . . . ? C46 C47 C52 C51 137.6(11) . . . . ? C46 C47 C52 C53 -47.7(12) . . . . ? C46' C47 C48' C49' 5(3) . . . . ? C46' C47 C52 C51' 128.8(19) . . . . ? C46' C47 C52 C53' -61(2) . . . . ? C47 C48 C49 C44 1.6(16) . . . . ? C47 C48' C49' C44 -1(3) . . . . ? C47 C52 C53 C54 179.0(11) . . . . ? C47 C52 C53' C54' 179.7(14) . . . . ? C48 C47 C52 C51 -50.0(13) . . . . ? C48 C47 C52 C53 124.7(11) . . . . ? C48' C47 C52 C51' -44.1(16) . . . . ? C48' C47 C52 C53' 125.8(17) . . . . ? C49 C44 C45 C46 -9.8(14) . . . . ? C49' C44 C45' C46' 0(3) . . . . ? C50 N8 C54 C53 5.9(18) . . . . ? C50 C51 C52 C47 -175.4(11) . . . . ? C50 C51 C52 C53 9.3(18) . . . . ? C50' N8 C54' C53' 5(3) . . . . ? C50' C51' C52 C47 -178.2(15) . . . . ? C50' C51' C52 C53' 11(3) . . . . ? C51 C52 C53 C54 -5.9(18) . . . . ? C51' C52 C53' C54' -10(2) . . . . ? C52 C47 C48 C49 176.3(9) . . . . ? C52 C47 C48' C49' 178.5(17) . . . . ? C52 C53 C54 N8 -2(2) . . . . ? C52 C53' C54' N8 2(3) . . . . ? C54 N8 C50 C51 -2.3(19) . . . . ? C54' N8 C50' C51' -3(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.202 0.500 0.500 884.8 214.3 ? 2 -0.460 0.500 0.000 884.8 214.3 ?