#------------------------------------------------------------------------------ #$Date: 2021-04-28 04:48:03 +0300 (Wed, 28 Apr 2021) $ #$Revision: 264606 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707198.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_7707198 loop_ _publ_author_name 'Liang, Shuai' 'Ge, Fa-Yuan' 'Ren, Shuang-Shuang' 'Lei, Ming-Yuan' 'Gao, Xiang-Jing' 'Zheng, Hegen' _publ_section_title ; Molecular Engineering in a Family of Pillared-Layered Metal Organic Frameworks for Tuning Gas Adsorption Behavior ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00431J _journal_year 2021 _chemical_formula_moiety 'C25 H16 Co N6 O4' _chemical_formula_sum 'C25 H16 Co N6 O4' _chemical_formula_weight 523.37 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-02-01 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.593(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.5398(13) _cell_length_b 10.0374(9) _cell_length_c 19.0268(19) _cell_measurement_reflns_used 7124 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 2.29 _cell_volume 2967.6(5) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0860 _diffrn_reflns_av_unetI/netI 0.0834 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 24348 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.534 _diffrn_reflns_theta_min 2.029 _exptl_absorpt_coefficient_mu 0.614 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5847 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1163 before and 0.0868 after correction. The Ratio of minimum to maximum transmission is 0.7842. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.171 _exptl_crystal_description block _exptl_crystal_F_000 1068 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.718 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 400 _refine_ls_number_reflns 6795 _refine_ls_number_restraints 170 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0877 _refine_ls_R_factor_gt 0.0617 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+3.9872P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1540 _refine_ls_wR_factor_ref 0.1699 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4937 _reflns_number_total 6795 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00431j2.cif _cod_data_source_block 4 _cod_original_sg_symbol_H-M 'P 2/c' _cod_database_code 7707198 _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_min 0.867 _shelx_estimated_absorpt_t_max 0.941 _shelx_res_file ; TITL 20201217bb_0m_a.res in P2/c 2N.res created by SHELXL-2018/3 at 22:45:13 on 03-Jan-2021 REM Old TITL 20201217bB_0m in P2/c REM SHELXT solution in P2/c REM R1 0.184, Rweak 0.011, Alpha 0.062, Orientation as input REM Formula found by SHELXT: C25 N8 O5 Co CELL 0.71073 15.5398 10.0374 19.0268 90 90.593 90 ZERR 4 0.0013 0.0009 0.0019 0 0.003 0 LATT 1 SYMM -X,+Y,0.5-Z SFAC C H Co N O UNIT 100 64 4 24 16 SIMU 0.01 0.02 2.8 N4' C20' C20 N4 C18' C18 N5 N5' DFIX 1.38 0.01 N4 C17 C17 N4' L.S. 15 0 73 PLAN 2 TEMP 23 CONF size 0.24 0.16 0.1 BOND $H MORE -1 ABIN fmap 2 53 acta OMIT 1 2 4 OMIT -1 2 5 OMIT 2 1 3 OMIT -1 2 3 REM REM REM WGHT 0.068000 3.987200 FVAR 0.30706 0.55514 0.51180 0.61961 CO1 3 -0.108330 0.228550 0.899419 11.00000 0.02085 0.01295 = 0.01546 -0.00094 0.00087 -0.00018 O1 5 -0.107454 0.408826 0.848355 11.00000 0.03351 0.01359 = 0.02678 0.00242 0.00188 0.00103 PART 1 O2 5 -0.181846 0.543924 0.920574 21.00000 0.07612 0.02601 = 0.02091 0.00281 0.01731 0.00631 PART 2 O2' 5 -0.048650 0.542568 0.923187 -21.00000 0.07421 0.02326 = 0.02197 0.00811 -0.02152 -0.01662 PART 0 O3 5 -0.109154 1.015724 0.906780 11.00000 0.03889 0.01954 = 0.01585 0.00039 0.00317 -0.00295 O4 5 -0.109997 1.112323 0.803502 11.00000 0.03687 0.01362 = 0.01960 0.00190 -0.00102 -0.00072 N1 4 -0.110961 0.734149 0.509397 11.00000 0.04900 0.01742 = 0.01660 0.00299 0.00412 0.00017 PART 2 N2' 4 -0.071712 0.615492 0.526509 -31.00000 0.04125 0.01816 = 0.01737 -0.00078 0.00243 0.00652 AFIX 43 H2' 2 -0.051600 0.559770 0.496528 -31.00000 -1.20000 AFIX 0 PART 1 N2 4 -0.158992 0.618250 0.525810 31.00000 0.06120 0.01558 = 0.01452 -0.00434 0.00661 -0.00991 AFIX 43 H2 2 -0.181232 0.564983 0.495233 31.00000 -1.20000 AFIX 0 PART 0 N3 4 0.029917 0.221925 0.898532 11.00000 0.02149 0.01886 = 0.01989 -0.00088 -0.00035 -0.00093 PART 2 N4' 4 0.350573 0.129580 0.938232 41.00000 0.03576 0.07601 = 0.07576 0.03845 0.00108 0.00632 PART 1 N4 4 0.347237 0.182857 0.956396 -41.00000 0.02902 0.06919 = 0.06072 0.02815 -0.00135 0.00097 PART 2 N5' 4 0.432393 0.298700 0.846100 41.00000 0.03391 0.06645 = 0.06212 0.03387 -0.00277 -0.00312 PART 1 N5 4 0.436462 0.222082 0.836600 -41.00000 0.03289 0.07444 = 0.06273 0.03135 0.00166 0.00247 PART 0 N6 4 0.752471 0.226581 0.896193 11.00000 0.02001 0.02240 = 0.02491 0.00199 0.00061 -0.00176 PART 1 C1 1 -0.137602 0.520867 0.868052 21.00000 0.04313 0.02292 = 0.02321 0.00141 -0.00192 -0.00476 PART 0 C2 1 -0.112666 0.636978 0.818787 11.00000 0.07718 0.01277 = 0.01847 -0.00059 0.00064 -0.00108 C3 1 -0.112140 0.763813 0.848100 11.00000 0.07353 0.01973 = 0.01583 -0.00342 0.00026 -0.00306 AFIX 43 H3 2 -0.112576 0.773475 0.896707 11.00000 -1.20000 AFIX 0 C4 1 -0.110982 0.875210 0.806006 11.00000 0.02914 0.01352 = 0.01934 0.00057 0.00146 -0.00205 C5 1 -0.110670 0.860543 0.733604 11.00000 0.04092 0.01516 = 0.01885 -0.00042 0.00231 -0.00093 AFIX 43 H5 2 -0.109653 0.935719 0.705054 11.00000 -1.20000 AFIX 0 C6 1 -0.111859 0.734728 0.703220 11.00000 0.04157 0.02128 = 0.01431 0.00045 0.00273 -0.00023 C7 1 -0.112398 0.623230 0.747315 11.00000 0.04054 0.01511 = 0.01990 -0.00411 0.00239 -0.00057 AFIX 43 H7 2 -0.112577 0.538374 0.727688 11.00000 -1.20000 AFIX 0 C8 1 -0.109682 1.008851 0.840029 11.00000 0.02074 0.01937 = 0.01596 -0.00217 0.00136 0.00108 PART 2 C9' 1 -0.069178 0.598872 0.595960 -31.00000 0.04494 0.01904 = 0.01133 0.00340 0.00016 0.00893 AFIX 43 H9' 2 -0.043891 0.528159 0.620071 -31.00000 -1.20000 AFIX 0 PART 1 C9 1 -0.164871 0.603361 0.595379 31.00000 0.07121 0.02663 = 0.01746 0.00065 0.01040 -0.00847 AFIX 43 H9 2 -0.195084 0.537493 0.619057 31.00000 -1.20000 AFIX 0 PART 0 C10 1 -0.113647 0.712735 0.627318 11.00000 0.11294 0.01389 = 0.01232 -0.00177 0.00548 -0.00248 C11 1 -0.109413 0.794072 0.570486 11.00000 0.04332 0.01848 = 0.02052 -0.00116 0.00241 -0.00042 AFIX 43 H11 2 -0.105663 0.886208 0.574668 11.00000 -1.20000 AFIX 0 C12 1 0.076271 0.177930 0.952629 11.00000 0.02923 0.05058 = 0.02404 0.00953 0.00373 0.00365 AFIX 43 H12 2 0.047295 0.150204 0.992573 11.00000 -1.20000 AFIX 0 C13 1 0.164717 0.170859 0.953178 11.00000 0.02695 0.06196 = 0.03202 0.01413 0.00002 0.00324 AFIX 43 H13 2 0.194128 0.139045 0.992548 11.00000 -1.20000 AFIX 0 C14 1 0.209376 0.211713 0.894365 11.00000 0.02106 0.03445 = 0.02858 0.00209 0.00155 -0.00010 C15 1 0.161450 0.252124 0.836790 11.00000 0.02904 0.04997 = 0.02502 0.00419 0.00400 -0.00179 AFIX 43 H15 2 0.188634 0.276612 0.795435 11.00000 -1.20000 AFIX 0 C16 1 0.073261 0.255953 0.840956 11.00000 0.02532 0.04170 = 0.01849 0.00253 -0.00050 -0.00038 AFIX 43 H16 2 0.042086 0.283696 0.801619 11.00000 -1.20000 AFIX 0 C17 1 0.304674 0.210684 0.893525 11.00000 0.02117 0.04811 = 0.04168 0.00826 0.00089 -0.00233 PART 2 C18' 1 0.345426 0.299036 0.847116 41.00000 0.02616 0.05910 = 0.05465 0.03697 -0.00223 -0.00162 AFIX 43 H18' 2 0.313660 0.355676 0.818155 41.00000 -1.20000 AFIX 0 PART 1 C18 1 0.349145 0.233060 0.839083 -41.00000 0.02259 0.07168 = 0.05518 0.03556 -0.00040 0.00474 AFIX 43 H18 2 0.320173 0.258611 0.798248 -41.00000 -1.20000 AFIX 0 PART 0 C19 1 0.476753 0.211644 0.892788 11.00000 0.02380 0.06050 = 0.04246 0.01441 0.00079 -0.00129 PART 2 C20' 1 0.435465 0.135759 0.936552 41.00000 0.02169 0.06973 = 0.06645 0.04073 -0.00215 0.00471 AFIX 43 H20' 2 0.467070 0.083717 0.967950 41.00000 -1.20000 AFIX 0 PART 1 C20 1 0.435564 0.175487 0.956125 -41.00000 0.02257 0.06557 = 0.05686 0.03396 -0.00132 0.00204 AFIX 43 H20 2 0.466749 0.148140 0.995533 -41.00000 -1.20000 AFIX 0 PART 0 C21 1 0.708538 0.150356 0.940306 11.00000 0.02697 0.04689 = 0.06573 0.03342 0.00043 0.00180 AFIX 43 H21 2 0.739019 0.099231 0.972845 11.00000 -1.20000 AFIX 0 C22 1 0.620343 0.143568 0.940086 11.00000 0.02460 0.06595 = 0.07976 0.04338 0.00523 -0.00133 AFIX 43 H22 2 0.592793 0.089196 0.972413 11.00000 -1.20000 AFIX 0 C23 1 0.572654 0.215441 0.893129 11.00000 0.01862 0.05106 = 0.04115 0.00324 0.00110 0.00011 C24 1 0.617441 0.295571 0.847640 11.00000 0.02742 0.06055 = 0.03868 0.01613 -0.00103 0.00130 AFIX 43 H24 2 0.588127 0.347686 0.814833 11.00000 -1.20000 AFIX 0 C25 1 0.706081 0.298054 0.851042 11.00000 0.02439 0.05087 = 0.03588 0.01327 0.00268 -0.00190 AFIX 43 H25 2 0.735048 0.353050 0.819859 11.00000 -1.20000 AFIX 0 PART 2 C26 1 -0.085744 0.517989 0.866405 -21.00000 0.03346 0.02187 = 0.01378 0.00290 0.00936 -0.00307 PART 0 HKLF 4 REM 20201217bb_0m_a.res in P2/c REM wR2 = 0.1699, GooF = S = 1.039, Restrained GooF = 1.031 for all data REM R1 = 0.0617 for 4937 Fo > 4sig(Fo) and 0.0877 for all 6795 data REM 400 parameters refined using 170 restraints END WGHT 0.0680 3.9870 REM Highest difference peak 0.718, deepest hole -0.610, 1-sigma level 0.088 Q1 1 -0.0355 0.2180 0.9060 11.00000 0.05 0.72 Q2 1 -0.1775 0.2191 0.8973 11.00000 0.05 0.71 ; _shelx_res_checksum 21248 _shelx_hkl_file ; 2 0 0 884.21 53.79 2 0 0 826.32 53.99 2 0 0 831.12 54.09 -2 0 0 827.02 54.09 -2 0 0 865.01 54.49 -2 0 0 833.72 53.69 3 0 0 1370.26 87.89 -3 0 0 1405.46 88.59 3 0 0 1323.07 88.39 3 0 0 1487.95 88.59 -3 0 0 1343.37 88.39 -3 0 0 1374.36 87.89 -5 0 0 9001.10 594.64 5 0 0 9293.97 594.74 5 0 0 9999.00 595.04 -5 0 0 9500.55 593.84 5 0 0 9311.07 593.94 6 0 0 1291.97 83.29 -6 0 0 1266.17 82.19 -6 0 0 1299.97 83.39 6 0 0 1347.67 82.39 6 0 0 1189.48 83.19 -7 0 0 45.50 5.50 7 0 0 50.49 4.90 7 0 0 46.70 5.50 7 0 0 47.40 6.00 -7 0 0 43.70 4.70 8 0 0 516.95 37.10 -8 0 0 546.15 36.00 -8 0 0 528.65 37.50 8 0 0 561.94 39.30 8 0 0 528.35 37.50 9 0 0 2002.50 141.49 -9 0 0 2260.77 143.59 9 0 0 2105.39 143.29 -9 0 0 2312.87 141.59 9 0 0 2359.76 143.39 10 0 0 978.20 71.19 10 0 0 1123.39 71.29 10 0 0 1076.69 69.59 -10 0 0 1046.50 71.29 -10 0 0 1049.99 69.09 11 0 0 210.48 16.70 11 0 0 179.98 17.20 -11 0 0 191.88 15.10 12 0 0 178.18 15.60 12 0 0 151.58 15.70 13 0 0 536.75 41.60 -13 0 0 568.94 38.80 13 0 0 562.24 40.60 14 0 0 601.14 44.20 14 0 0 553.94 42.30 -14 0 0 595.84 40.50 -15 0 0 510.95 34.70 15 0 0 482.15 37.10 15 0 0 467.85 38.60 16 0 0 73.29 11.00 -16 0 0 49.99 7.60 17 0 0 115.29 15.60 -17 0 0 149.29 12.80 -18 0 0 229.28 19.60 18 0 0 216.28 23.60 18 0 0 281.57 23.30 19 0 0 117.79 16.20 -19 0 0 106.99 13.40 19 0 0 146.89 16.90 -20 0 0 12.70 7.40 0 -1 0 12.90 1.30 1 -1 0 7.30 1.60 -1 -1 0 7.10 1.10 1 -1 0 8.60 1.00 1 1 0 6.30 0.90 1 1 0 9.30 1.10 -1 1 0 4.10 1.40 2 -1 0 16.60 2.50 -2 -1 0 14.40 1.80 -2 -1 0 15.00 1.90 -2 1 0 18.40 1.50 -2 1 0 13.00 2.20 2 1 0 13.10 1.80 2 1 0 12.70 1.70 -3 -1 0 9.80 2.00 -3 -1 0 8.50 1.90 3 -1 0 12.30 1.50 3 -1 0 11.60 2.60 -3 1 0 15.80 1.70 3 1 0 12.90 2.00 -3 1 0 12.50 2.80 3 1 0 12.40 2.00 4 -1 0 115.59 10.50 -4 -1 0 126.79 10.00 4 -1 0 139.29 10.20 -4 -1 0 127.29 9.70 4 -1 0 132.59 9.20 4 1 0 130.79 9.80 -4 1 0 136.39 10.90 4 1 0 118.19 9.90 -4 1 0 139.89 9.20 -5 -1 0 97.69 8.10 5 -1 0 100.09 8.60 5 -1 0 98.39 7.60 -5 -1 0 108.19 8.80 5 -1 0 99.99 9.20 -5 1 0 99.89 9.30 5 1 0 105.19 7.80 -5 1 0 110.59 7.60 5 1 0 94.59 8.60 5 1 0 104.09 8.30 -6 -1 0 99.29 8.90 -6 -1 0 95.29 9.50 6 -1 0 104.09 9.50 6 -1 0 109.69 10.20 -6 -1 0 108.59 8.90 6 -1 0 128.09 8.60 6 1 0 119.89 9.40 6 1 0 106.49 8.60 -6 1 0 115.09 8.30 -6 1 0 110.69 10.50 6 1 0 106.39 9.60 -7 -1 0 25.10 3.90 -7 -1 0 22.90 4.00 7 -1 0 19.30 4.30 7 1 0 24.30 4.00 -7 1 0 17.20 4.40 7 1 0 31.10 3.80 -7 1 0 31.80 3.20 8 -1 0 85.29 9.50 8 -1 0 90.79 7.50 -8 -1 0 88.09 7.90 8 -1 0 84.99 8.80 -8 -1 0 80.79 8.20 -8 1 0 92.79 7.30 8 1 0 92.99 7.90 -8 1 0 80.49 9.40 8 1 0 80.89 8.70 8 1 0 80.79 8.00 9 -1 0 226.78 18.40 9 -1 0 232.48 19.10 -9 -1 0 239.48 17.20 -9 -1 0 235.68 17.90 9 -1 0 224.58 16.60 9 1 0 233.38 17.60 -9 1 0 215.88 18.80 9 1 0 225.68 16.90 -9 1 0 224.88 16.20 9 1 0 193.68 18.00 10 -1 0 39.40 5.80 10 -1 0 53.49 7.30 -10 -1 0 53.49 7.20 10 -1 0 47.70 7.60 10 1 0 55.99 7.50 -10 1 0 59.69 5.60 10 1 0 54.19 6.10 11 -1 0 18.00 3.70 11 -1 0 11.70 4.30 11 -1 0 19.20 4.80 -11 -1 0 15.00 3.70 11 1 0 25.00 4.60 11 1 0 14.60 5.10 -11 1 0 25.90 3.60 12 -1 0 9.00 3.70 -12 -1 0 7.30 2.80 12 -1 0 14.80 4.60 12 -1 0 7.10 3.30 12 1 0 14.80 4.90 -12 1 0 11.30 2.70 13 -1 0 47.70 8.40 -13 -1 0 43.80 6.30 13 -1 0 33.80 7.60 -13 1 0 37.60 5.10 13 1 0 41.30 8.50 13 1 0 53.89 6.50 -14 -1 0 13.70 4.00 14 -1 0 11.10 4.40 14 1 0 16.20 5.20 14 1 0 20.10 4.80 -15 -1 0 50.79 6.80 15 -1 0 40.20 8.00 15 -1 0 40.20 8.80 -15 1 0 42.50 5.90 15 1 0 32.90 6.70 15 1 0 21.60 6.80 16 -1 0 1.00 3.70 -16 -1 0 -1.00 3.50 16 1 0 -4.30 2.80 -16 1 0 5.60 3.20 17 -1 0 8.90 6.50 -17 -1 0 4.70 4.20 17 -1 0 4.10 4.00 -17 1 0 2.20 3.50 17 1 0 4.80 3.60 -18 -1 0 18.80 5.90 18 -1 0 16.60 8.00 18 -1 0 3.30 5.80 18 1 0 15.00 6.50 -18 1 0 9.80 4.90 -19 -1 0 10.80 6.00 19 -1 0 9.50 5.40 19 -1 0 37.20 10.40 19 1 0 7.70 4.90 -19 1 0 3.00 5.70 20 -1 0 1.70 5.30 20 -1 0 3.60 10.30 20 1 0 7.80 4.90 1 -2 0 390.46 25.60 -1 -2 0 370.46 26.30 -1 -2 0 449.26 25.50 -1 -2 0 403.46 26.00 -1 2 0 373.36 25.50 1 2 0 342.27 25.80 1 2 0 395.06 26.30 -2 -2 0 4.40 1.10 -2 -2 0 6.20 1.70 2 -2 0 4.20 1.20 2 -2 0 2.40 1.60 -2 -2 0 3.80 1.40 2 2 0 4.80 1.40 -2 2 0 4.00 1.10 2 2 0 5.00 1.30 -2 2 0 5.70 2.20 2 2 0 3.40 1.10 -3 -2 0 35.00 3.60 3 -2 0 32.00 4.70 -3 -2 0 35.70 3.50 -3 -2 0 31.00 3.70 3 2 0 33.50 3.20 -3 2 0 34.40 4.70 -3 2 0 37.90 3.10 3 2 0 32.90 3.50 3 2 0 32.60 3.70 4 -2 0 803.52 53.59 -4 -2 0 705.53 51.49 -4 -2 0 840.62 51.89 4 2 0 749.82 54.39 4 2 0 766.72 51.69 -4 2 0 839.92 50.69 -4 2 0 806.02 50.79 5 -2 0 499.05 34.80 -5 -2 0 476.75 32.80 5 2 0 492.75 33.00 5 2 0 472.25 32.80 -5 2 0 489.65 34.60 -5 2 0 471.45 31.70 6 -2 0 355.06 26.00 6 -2 0 341.67 24.20 -6 -2 0 341.17 23.90 -6 -2 0 349.07 24.30 -6 2 0 308.27 22.40 -6 2 0 338.17 25.80 6 2 0 314.07 24.10 6 2 0 356.36 24.10 7 -2 0 42.40 6.50 -7 -2 0 43.70 5.30 7 -2 0 35.40 3.70 7 -2 0 35.30 5.10 -7 2 0 60.19 7.90 -7 2 0 43.90 3.90 7 2 0 42.40 5.20 7 2 0 37.00 5.40 -8 -2 0 74.99 7.70 8 -2 0 76.69 7.90 8 -2 0 78.79 12.10 8 -2 0 67.89 6.00 -8 2 0 66.89 6.00 8 2 0 69.19 7.80 9 -2 0 448.36 31.50 9 -2 0 385.96 28.70 -9 -2 0 457.25 30.60 9 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259.87 20.20 9 -4 0 267.87 23.50 9 -4 0 245.18 19.70 -9 4 0 239.38 17.40 9 4 0 241.18 19.90 -9 4 0 231.18 17.00 10 -4 0 107.49 13.80 -10 -4 0 119.89 11.80 10 -4 0 107.69 11.40 10 4 0 121.49 12.00 11 -4 0 8.90 4.70 -11 -4 0 4.10 3.20 11 -4 0 7.20 3.50 11 4 0 7.20 3.40 12 -4 0 8.60 3.70 12 -4 0 3.60 4.00 -12 -4 0 3.50 3.00 12 4 0 5.70 3.50 13 -4 0 83.39 13.00 -13 -4 0 76.19 10.10 13 -4 0 90.89 11.20 13 4 0 85.49 11.20 -14 -4 0 117.49 12.10 14 -4 0 92.29 14.50 14 -4 0 87.29 12.20 14 4 0 112.39 13.40 15 -4 0 45.40 9.80 15 -4 0 61.29 13.60 -15 -4 0 51.09 9.60 15 4 0 57.69 11.20 16 -4 0 -0.10 4.10 16 -4 0 11.20 6.70 -16 -4 0 5.10 4.40 16 4 0 -0.30 4.60 -17 -4 0 7.80 3.90 17 -4 0 1.40 5.00 17 -4 0 -4.60 6.90 17 4 0 0.20 4.90 -18 -4 0 9.80 5.30 18 -4 0 11.50 5.80 18 -4 0 6.90 8.10 18 4 0 -0.60 4.20 -19 -4 0 31.20 8.90 19 -4 0 31.00 13.60 19 4 0 32.30 9.20 0 -5 0 1131.49 68.89 0 -5 0 955.70 66.69 1 -5 0 608.74 42.90 -1 -5 0 615.14 43.30 -1 -5 0 677.33 41.60 2 -5 0 22.50 5.80 -2 -5 0 25.70 3.40 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17.40 -5 -6 0 224.48 18.40 5 -6 0 207.18 16.20 5 6 0 196.98 16.30 6 -6 0 121.69 13.90 -6 -6 0 97.39 10.40 -6 -6 0 78.49 10.10 6 6 0 71.99 8.90 -6 6 0 97.89 8.50 6 6 0 106.99 9.30 7 -6 0 -0.80 2.60 -7 -6 0 -0.60 2.10 7 6 0 2.20 2.00 -7 6 0 3.00 2.00 7 6 0 0.90 2.60 8 -6 0 67.99 8.30 -8 -6 0 73.09 9.40 8 -6 0 89.59 12.70 8 6 0 74.89 9.00 -8 6 0 75.59 7.40 -8 6 0 89.29 7.90 9 -6 0 121.39 16.40 9 -6 0 139.69 12.90 -9 -6 0 131.49 13.70 -9 6 0 149.59 11.90 9 6 0 128.39 13.30 -9 6 0 142.99 10.80 10 -6 0 45.80 7.10 -10 -6 0 47.80 8.90 10 -6 0 36.40 10.00 -10 6 0 38.90 5.70 10 6 0 67.49 8.70 -11 -6 0 0.60 2.60 11 -6 0 2.60 3.60 11 -6 0 10.70 5.80 11 6 0 1.10 3.90 12 -6 0 3.00 3.30 12 -6 0 -0.10 4.30 12 6 0 0.80 3.90 13 -6 0 62.79 8.10 13 -6 0 58.49 13.50 -13 -6 0 49.50 9.70 14 -6 0 90.89 15.70 -14 -6 0 95.29 12.10 14 6 0 76.09 13.60 -15 -6 0 25.10 7.40 15 -6 0 19.20 8.40 15 -6 0 12.50 6.10 15 6 0 15.80 7.10 16 -6 0 3.10 6.30 16 -6 0 -3.70 4.90 -16 -6 0 0.50 4.60 16 6 0 -5.40 4.40 -17 -6 0 -1.30 5.20 17 -6 0 -0.20 7.20 17 -6 0 5.50 5.50 17 6 0 8.30 6.90 0 -7 0 88.29 11.70 0 -7 0 98.29 9.90 1 -7 0 32.50 7.90 -1 -7 0 48.40 6.90 1 -7 0 57.99 6.80 -2 -7 0 9.90 3.30 2 -7 0 6.90 2.50 2 -7 0 4.30 3.50 -2 -7 0 8.30 3.60 -3 -7 0 31.30 7.70 -3 -7 0 29.20 6.30 3 -7 0 28.10 8.10 3 -7 0 36.80 5.30 -4 -7 0 11.10 4.00 4 -7 0 16.10 4.20 -4 -7 0 21.20 6.60 4 -7 0 12.40 5.70 -5 -7 0 7.50 4.00 5 -7 0 11.10 5.80 5 -7 0 16.20 3.70 -5 -7 0 11.80 4.30 -6 -7 0 20.00 5.70 6 -7 0 17.00 4.30 6 -7 0 14.30 6.50 -6 -7 0 25.20 5.90 6 7 0 20.00 4.20 6 7 0 19.60 4.90 -7 -7 0 -3.60 2.80 -7 -7 0 2.00 2.70 7 -7 0 -2.20 1.80 7 -7 0 -1.00 3.40 7 7 0 -2.00 2.90 -7 7 0 3.30 2.10 7 7 0 -1.40 1.90 8 -7 0 14.30 3.90 -8 -7 0 14.30 4.90 8 -7 0 18.90 7.40 8 7 0 19.50 5.20 -8 7 0 28.20 4.40 9 -7 0 72.79 8.20 -9 -7 0 71.79 9.60 9 -7 0 46.50 11.80 9 7 0 64.79 8.90 -9 7 0 59.09 7.40 10 -7 0 5.10 5.10 10 -7 0 13.30 4.50 -10 -7 0 8.20 5.10 10 7 0 10.50 4.50 -10 7 0 13.30 3.50 -10 7 0 7.30 3.60 -11 -7 0 9.70 5.00 11 -7 0 7.40 5.80 11 -7 0 -1.00 3.40 11 7 0 6.20 3.70 12 -7 0 2.10 3.50 -12 -7 0 2.90 3.50 12 7 0 3.20 4.20 -13 -7 0 27.10 8.00 13 -7 0 20.40 6.10 13 -7 0 29.90 11.00 13 7 0 28.60 8.20 -14 -7 0 25.60 8.00 14 -7 0 22.60 9.80 14 -7 0 34.80 8.30 14 7 0 33.00 8.70 -15 -7 0 -1.40 4.60 15 -7 0 10.10 5.70 15 -7 0 2.80 5.60 15 7 0 -1.70 5.20 16 -7 0 -4.90 5.20 16 -7 0 -11.20 6.20 -16 -7 0 9.80 3.70 16 7 0 4.10 5.30 -17 -7 0 -4.40 4.10 17 -7 0 16.60 6.80 17 -7 0 5.70 6.20 17 7 0 -6.40 4.10 0 -8 0 578.94 41.50 0 -8 0 565.44 45.10 -1 -8 0 518.65 38.10 -1 -8 0 504.05 41.00 1 -8 0 547.15 42.60 1 -8 0 500.75 37.40 -2 -8 0 38.40 9.50 2 -8 0 26.10 8.20 2 -8 0 26.50 6.00 -2 -8 0 32.90 6.60 -2 -8 0 31.10 6.80 3 -8 0 165.78 15.00 -3 -8 0 168.28 18.20 -3 -8 0 172.98 16.20 -3 -8 0 166.48 13.00 -4 -8 0 380.76 27.50 -4 -8 0 412.06 30.10 -4 -8 0 304.77 29.90 4 -8 0 429.86 28.40 4 -8 0 332.47 32.50 5 -8 0 348.77 27.30 -5 -8 0 386.76 30.80 5 -8 0 352.16 33.20 -5 -8 0 372.36 29.40 6 -8 0 119.89 11.60 -6 -8 0 116.39 13.20 6 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95.09 10.30 -3 2 4 115.29 7.70 3 2 -4 111.69 8.80 3 2 -4 95.89 10.20 2 -2 -4 43.60 4.10 -2 -2 4 46.30 4.90 2 -2 -4 47.70 6.20 -2 2 4 51.39 4.30 2 2 -4 38.20 5.90 -2 2 4 63.89 8.10 -1 -2 4 442.06 33.30 -1 -2 4 448.36 31.30 1 -2 -4 488.95 32.80 1 -2 -4 449.36 30.40 -1 2 4 513.85 30.80 1 2 -4 441.36 31.10 -1 2 4 431.36 32.50 0 -2 -4 3700.53 232.28 0 -2 -4 3136.99 233.38 0 -2 4 3796.42 232.98 0 2 -4 3868.91 232.88 0 2 4 4049.19 234.48 0 2 4 3435.76 232.28 1 -2 4 77.59 9.10 -1 -2 -4 102.89 7.80 -1 -2 -4 93.49 8.30 -1 2 -4 87.99 7.70 1 2 4 90.69 7.60 -1 2 -4 94.19 6.70 1 2 4 89.19 8.30 -1 2 -4 83.69 7.90 -1 2 -4 72.89 8.60 -2 -2 -4 261.37 18.60 2 -2 4 278.37 20.90 2 -2 4 243.98 17.40 -2 -2 -4 246.48 18.40 -2 2 -4 288.17 17.40 -2 2 -4 262.87 20.50 -2 2 -4 249.38 18.40 2 2 4 208.68 19.00 -2 2 -4 258.27 18.70 -3 -2 -4 90.29 8.20 3 -2 4 103.59 8.00 -3 -2 -4 110.59 8.90 -3 -2 -4 105.59 8.90 3 -2 4 93.29 10.20 3 -2 4 96.29 10.80 -3 2 -4 101.19 7.80 -3 2 -4 92.99 8.70 3 2 4 104.19 8.90 -3 2 -4 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5.00 4 -3 -4 33.10 6.10 4 3 -4 42.80 5.90 4 3 -4 35.60 4.40 3 -3 -4 16.90 4.70 3 -3 -4 16.10 2.20 -3 -3 4 23.10 3.50 -3 3 4 21.40 2.60 3 3 -4 19.40 3.80 -3 3 4 14.50 4.10 3 3 -4 23.40 5.30 -2 -3 4 16.70 4.80 -2 -3 4 14.90 3.20 2 -3 -4 15.50 2.20 2 -3 -4 16.20 4.20 2 3 -4 12.10 3.50 -2 3 4 12.50 3.90 -2 3 4 13.70 2.60 2 3 -4 20.50 3.10 1 -3 -4 95.29 9.30 -1 -3 4 85.09 7.90 1 -3 -4 84.09 7.00 -1 -3 4 76.79 9.40 1 3 -4 79.79 9.00 -1 3 4 84.39 8.90 1 3 -4 88.79 7.80 -1 3 4 79.99 7.10 0 -3 4 19.20 4.90 0 -3 -4 22.20 3.00 0 -3 -4 21.80 4.00 0 -3 4 22.30 3.60 0 3 4 15.10 4.80 0 3 4 15.00 3.00 0 3 -4 19.40 3.20 0 3 -4 17.50 4.20 -1 -3 -4 34.50 4.80 1 -3 4 32.60 6.00 -1 -3 -4 37.10 4.40 1 -3 4 39.80 4.80 1 3 4 31.10 4.70 1 3 4 42.30 4.70 -1 3 -4 48.70 6.10 -1 3 -4 34.60 4.40 -2 -3 -4 19.30 3.30 2 -3 4 19.60 5.20 -2 -3 -4 17.00 3.30 -2 -3 -4 15.40 3.10 2 3 4 16.60 3.80 -2 3 -4 19.30 3.90 -2 3 -4 13.20 4.00 -2 3 -4 20.70 3.80 2 3 4 19.30 3.60 3 -3 4 162.78 11.70 3 -3 4 164.88 15.50 -3 -3 -4 163.88 12.50 -3 -3 -4 193.08 13.60 -3 -3 -4 153.28 12.60 -3 3 -4 166.18 11.50 3 3 4 161.58 12.70 -3 3 -4 159.68 12.80 -3 3 -4 140.39 13.90 3 3 4 156.78 13.10 -3 3 -4 154.28 13.10 -4 -3 -4 56.69 6.30 -4 -3 -4 59.89 6.10 -4 -3 -4 48.60 5.00 4 -3 4 49.90 5.00 4 -3 4 46.10 7.40 4 3 4 52.09 6.10 -4 3 -4 52.59 6.10 -4 3 -4 53.19 4.90 -4 3 -4 49.00 5.70 -5 -3 -4 10.00 3.20 5 -3 4 10.30 2.50 5 -3 4 12.40 6.90 -5 3 -4 11.50 3.30 -5 3 -4 13.00 3.40 -5 3 -4 11.50 2.70 6 -3 4 6.40 2.30 6 -3 4 3.70 3.00 -6 -3 -4 7.00 3.00 -6 3 -4 5.30 2.40 -6 3 -4 2.60 2.00 6 3 4 1.50 2.00 7 -3 4 31.70 7.10 7 -3 4 21.80 3.50 7 -3 4 25.50 4.60 -7 -3 -4 29.10 5.50 -7 3 -4 26.30 5.10 7 3 4 21.50 5.20 8 -3 4 33.20 5.30 8 -3 4 43.30 7.30 -8 -3 -4 39.60 5.90 8 3 4 43.70 6.40 -8 3 -4 30.40 5.10 -9 -3 -4 14.10 4.10 9 -3 4 10.50 3.60 9 -3 4 10.20 4.20 9 3 4 12.70 4.30 -9 3 -4 8.80 3.10 10 -3 4 4.50 2.70 -10 -3 -4 5.30 3.20 10 -3 4 9.40 4.70 10 3 4 -0.40 2.40 -10 3 -4 5.90 3.10 11 -3 4 16.90 5.80 11 -3 4 26.00 5.80 -11 -3 -4 21.30 5.60 11 3 4 25.80 6.60 -11 3 -4 28.80 4.40 12 -3 4 3.20 3.90 12 -3 4 4.50 4.20 -12 -3 -4 9.80 4.00 12 3 4 9.00 4.60 -12 3 -4 7.20 3.50 13 -3 4 4.40 4.00 13 -3 4 8.50 5.20 -13 -3 -4 4.50 3.30 -13 3 -4 2.80 3.40 13 3 4 8.20 4.30 14 -3 4 9.80 5.70 -14 -3 -4 7.10 4.20 14 -3 4 0.70 3.50 -14 3 -4 2.40 2.50 14 3 4 5.90 4.10 15 -3 4 23.90 7.30 -15 -3 -4 14.10 6.00 15 -3 4 28.20 9.20 -15 3 -4 12.30 4.40 15 3 4 26.00 7.50 16 -3 4 4.00 4.20 16 -3 4 1.50 5.80 -16 -3 -4 4.20 3.80 16 3 4 -3.70 3.90 -17 -3 -4 -5.50 4.00 17 -3 4 5.20 3.90 17 -3 4 -8.70 7.10 17 3 4 4.80 4.30 18 -3 4 5.20 5.20 -18 -3 -4 0.60 5.20 18 3 4 -6.70 3.40 -18 3 -4 4.40 5.00 19 -3 4 2.70 6.00 19 -3 4 13.30 12.10 -19 -3 -4 11.50 5.80 -19 3 -4 16.50 6.50 19 3 4 2.50 5.60 18 -4 -4 9.30 8.40 18 -4 -4 14.70 6.90 -18 -4 4 17.60 6.90 18 4 -4 14.90 6.70 17 -4 -4 57.49 11.60 -17 -4 4 50.89 9.70 17 -4 -4 37.40 11.00 17 4 -4 52.49 10.10 16 -4 -4 32.10 8.50 16 -4 -4 30.90 9.30 -16 -4 4 58.09 10.00 16 4 -4 40.80 9.60 15 -4 -4 20.70 8.30 -15 -4 4 17.80 5.90 15 -4 -4 15.50 5.50 15 4 -4 10.10 5.00 -14 -4 4 46.80 8.90 14 -4 -4 43.20 11.30 14 -4 -4 60.19 9.50 14 4 -4 56.79 10.90 -13 -4 4 178.38 17.40 13 -4 -4 195.78 19.00 13 -4 -4 216.28 22.70 13 4 -4 176.38 16.40 13 4 -4 216.38 19.30 12 -4 -4 238.48 23.70 -12 -4 4 223.68 19.40 12 4 -4 210.08 18.10 12 4 -4 219.88 19.90 11 -4 -4 30.40 8.70 -11 -4 4 34.90 7.10 11 4 -4 53.29 6.70 11 4 -4 42.80 8.10 11 4 -4 57.99 8.30 10 -4 -4 23.90 7.50 -10 -4 4 18.90 4.90 10 4 -4 20.30 5.40 10 4 -4 21.80 5.30 10 4 -4 12.10 4.10 -9 -4 4 292.27 23.80 9 -4 -4 331.87 28.00 9 4 -4 300.07 23.80 8 -4 -4 539.85 43.50 -8 -4 4 614.74 40.40 8 4 -4 541.15 39.40 8 4 -4 553.74 40.40 -7 -4 4 251.87 19.90 7 -4 -4 240.58 22.70 7 4 -4 221.78 20.10 7 4 -4 280.27 19.50 6 -4 -4 2.80 2.50 -6 -4 4 2.90 1.90 6 4 -4 1.00 2.60 6 4 -4 3.20 1.90 -5 -4 4 248.38 20.10 5 -4 -4 268.47 23.00 -5 4 4 274.27 17.90 5 4 -4 252.17 21.10 -4 -4 4 560.54 37.40 4 -4 -4 559.74 40.20 4 -4 -4 524.15 34.80 -4 4 4 555.74 35.10 4 4 -4 463.35 35.20 -3 -4 4 2009.30 123.89 -3 -4 4 1736.13 125.79 3 -4 -4 2015.90 126.49 3 -4 -4 2012.70 121.59 3 4 -4 1635.04 121.19 -3 4 4 1969.50 121.89 3 4 -4 1969.30 125.29 -2 -4 4 678.13 57.59 2 -4 -4 842.42 57.99 2 -4 -4 834.02 54.29 -2 -4 4 862.71 56.59 -2 4 4 928.51 54.79 1 -4 -4 8.40 2.30 -1 -4 4 13.40 4.70 -1 -4 4 11.60 3.20 1 -4 -4 14.10 4.10 -1 4 4 13.50 4.20 -1 4 4 8.70 2.40 1 4 -4 13.60 3.90 0 -4 4 3170.38 192.98 0 -4 -4 3003.40 188.28 0 -4 -4 2609.64 189.78 0 -4 4 3027.00 189.28 -1 -4 -4 2561.94 182.08 1 -4 4 3099.19 182.28 -1 -4 -4 3041.20 181.38 1 -4 4 2669.83 184.88 1 4 4 2795.32 181.28 2 -4 4 1522.55 98.29 -2 -4 -4 1684.73 98.19 -2 -4 -4 1270.97 97.79 2 -4 4 1362.06 102.99 -2 -4 -4 1671.33 97.99 2 4 4 1511.45 98.79 3 -4 4 280.17 24.60 -3 -4 -4 278.77 21.00 -3 -4 -4 278.17 21.30 -3 -4 -4 315.87 21.40 3 4 4 264.47 21.20 -3 4 -4 302.57 22.60 4 -4 4 314.37 24.60 4 -4 4 372.46 30.20 -4 -4 -4 416.16 26.00 -4 -4 -4 377.66 27.00 4 4 4 352.86 25.90 -4 4 -4 360.06 26.90 -4 4 -4 385.66 27.80 5 -4 4 589.24 42.20 5 -4 4 658.93 48.00 -5 -4 -4 607.74 44.10 -5 4 -4 621.04 44.10 5 4 4 726.53 45.00 -6 -4 -4 891.41 61.39 6 -4 4 1016.80 65.89 6 -4 4 879.11 59.79 -6 4 -4 876.91 60.99 6 4 4 881.41 61.59 7 -4 4 120.79 10.40 -7 -4 -4 116.59 11.50 7 -4 4 117.89 13.40 -7 4 -4 115.49 11.00 7 4 4 112.79 11.70 8 -4 4 9.70 4.70 8 -4 4 15.30 3.90 -8 -4 -4 13.70 4.20 8 4 4 12.20 4.00 -8 4 -4 18.10 4.50 -9 -4 -4 193.98 17.40 9 -4 4 189.98 16.60 9 -4 4 201.48 20.40 -9 4 -4 212.48 19.10 9 4 4 212.28 18.30 10 -4 4 264.47 24.40 -10 -4 -4 237.68 20.50 10 -4 4 243.68 20.10 10 4 4 224.38 20.90 -10 4 -4 254.37 19.50 -11 -4 -4 3.60 3.20 11 -4 4 2.30 4.20 11 -4 4 -0.60 2.60 -11 4 -4 -1.30 2.30 11 4 4 1.80 3.40 12 -4 4 75.29 9.50 12 -4 4 75.39 11.90 -12 -4 -4 81.79 10.00 12 4 4 60.79 10.00 -12 4 -4 53.69 7.70 -13 -4 -4 9.50 4.40 13 -4 4 12.40 5.40 13 -4 4 7.00 5.90 -13 4 -4 10.90 4.40 13 4 4 13.40 8.90 -14 -4 -4 110.49 13.80 14 -4 4 98.19 15.10 14 -4 4 94.39 12.50 14 4 4 87.09 12.80 -14 4 -4 106.09 10.80 -15 -4 -4 126.19 14.60 15 -4 4 142.09 19.20 15 -4 4 136.89 15.70 15 4 4 123.19 15.90 -15 4 -4 150.28 12.70 16 -4 4 67.69 11.20 16 -4 4 86.59 19.20 -16 -4 -4 59.59 10.90 -16 4 -4 71.09 8.50 17 -4 4 25.40 9.50 17 -4 4 0.10 3.90 -17 -4 -4 -2.60 3.70 -17 4 -4 -0.70 3.90 17 4 4 2.60 3.40 18 -4 4 16.90 6.50 18 -4 4 20.80 11.90 18 4 4 16.10 7.10 -18 4 -4 4.90 5.30 18 -5 -4 14.40 8.00 18 -5 -4 32.60 11.20 -18 -5 4 12.90 7.50 18 5 -4 17.70 8.10 17 -5 -4 22.20 7.60 17 -5 -4 17.90 9.40 -17 -5 4 47.60 9.70 17 5 -4 29.40 8.70 -16 -5 4 8.50 5.30 16 -5 -4 18.30 7.50 16 -5 -4 8.90 5.40 16 5 -4 2.50 5.90 15 -5 -4 1.10 4.90 15 -5 -4 2.50 4.70 -15 -5 4 5.80 4.50 15 5 -4 5.60 5.40 -14 -5 4 89.69 12.00 14 -5 -4 104.39 12.50 14 -5 -4 88.29 15.20 14 5 -4 92.09 12.60 13 -5 -4 141.79 15.40 13 -5 -4 134.59 19.20 -13 -5 4 138.99 14.60 13 5 -4 122.19 14.60 -12 -5 4 68.09 9.60 12 -5 -4 52.99 12.10 12 5 -4 63.79 9.40 -11 -5 4 23.30 6.10 11 -5 -4 19.70 7.60 11 5 -4 22.70 5.60 11 5 -4 19.90 5.60 10 -5 -4 71.19 12.00 -10 -5 4 73.69 9.50 10 5 -4 82.59 9.10 10 5 -4 63.09 9.00 9 -5 -4 237.68 24.00 -9 -5 4 242.78 20.60 9 5 -4 209.68 19.40 9 5 -4 278.87 20.10 8 -5 -4 194.38 19.40 -8 -5 4 182.88 15.90 8 5 -4 160.78 15.00 8 5 -4 154.08 14.40 7 -5 -4 147.79 16.40 -7 -5 4 136.59 13.40 -6 -5 4 11.40 3.80 6 -5 -4 17.70 6.10 6 5 -4 14.20 3.30 6 5 -4 12.40 4.00 -5 -5 4 146.29 13.70 5 -5 -4 151.48 11.20 5 -5 -4 122.79 15.30 5 5 -4 153.18 11.90 -5 5 4 165.18 11.30 4 -5 -4 71.59 9.90 -4 -5 4 74.59 10.10 4 -5 -4 61.59 5.90 -4 -5 4 65.29 7.70 4 5 -4 66.69 6.10 -4 5 4 58.69 6.90 -3 -5 4 160.78 16.30 3 -5 -4 144.89 12.10 3 -5 -4 174.78 16.50 -3 -5 4 148.19 13.80 -3 5 4 148.99 12.40 3 5 -4 179.58 11.70 2 -5 -4 36.60 4.70 2 -5 -4 39.40 6.90 -2 -5 4 39.10 5.90 -2 5 4 48.30 5.00 -1 -5 4 342.47 24.30 1 -5 -4 262.97 24.80 -1 -5 4 325.87 27.00 1 -5 -4 319.77 22.70 -1 5 4 333.57 23.60 0 -5 -4 476.15 34.20 0 -5 -4 504.05 36.40 0 -5 4 498.55 35.00 0 -5 4 482.75 38.30 1 -5 4 260.57 23.20 1 -5 4 248.88 19.80 -1 -5 -4 253.77 19.20 1 5 4 245.18 20.50 2 -5 4 3.70 3.10 2 -5 4 5.30 2.50 -2 -5 -4 2.20 2.30 -2 -5 -4 2.30 1.90 3 -5 4 116.09 11.30 -3 -5 -4 136.19 11.80 3 -5 4 110.79 14.00 -3 -5 -4 135.99 11.90 3 5 4 119.89 11.50 4 -5 4 24.20 6.80 4 -5 4 21.00 2.80 -4 -5 -4 25.80 4.40 -4 -5 -4 19.80 4.70 4 5 4 24.60 4.60 -4 5 -4 25.60 5.30 5 -5 4 262.57 26.00 -5 -5 -4 313.27 23.50 5 -5 4 265.67 20.40 5 5 4 308.97 21.70 -5 5 -4 340.17 23.70 6 -5 4 337.37 27.80 -6 -5 -4 298.47 23.40 6 -5 4 305.27 21.20 6 5 4 246.38 22.70 7 -5 4 106.99 9.50 -7 -5 -4 98.99 11.10 7 -5 4 105.49 13.90 -7 5 -4 111.79 10.90 7 5 4 104.79 11.20 8 -5 4 45.40 5.90 8 -5 4 38.90 9.60 -8 -5 -4 36.50 7.20 8 5 4 40.70 6.80 -8 5 -4 36.40 6.80 9 -5 4 284.27 21.00 -9 -5 -4 301.37 23.10 9 -5 4 245.68 25.40 -9 5 -4 249.68 20.90 9 5 4 244.98 22.40 10 -5 4 228.88 18.60 -10 -5 -4 235.78 20.10 10 -5 4 231.48 23.60 10 5 4 218.18 20.10 -10 5 -4 202.98 18.30 11 -5 4 27.40 6.10 11 -5 4 21.20 8.00 -11 -5 -4 27.80 6.70 11 5 4 27.60 7.20 -11 5 -4 32.20 6.40 -12 -5 -4 6.90 4.20 12 -5 4 1.40 4.10 12 -5 4 4.50 3.70 12 5 4 3.40 3.80 13 -5 4 85.89 11.10 13 -5 4 86.69 14.30 -13 -5 -4 88.19 11.20 13 5 4 81.49 12.00 -13 5 -4 82.59 8.90 -14 -5 -4 112.29 13.80 14 -5 4 115.59 13.70 14 -5 4 118.89 18.60 -14 5 -4 117.09 11.60 14 5 4 120.69 14.80 -15 -5 -4 88.69 11.80 15 -5 4 87.99 12.20 15 -5 4 114.89 16.00 15 5 4 64.89 13.00 -15 5 -4 71.39 9.70 16 -5 4 8.10 5.90 16 -5 4 9.70 7.70 -16 -5 -4 14.20 6.50 -16 5 -4 8.70 5.10 16 5 4 11.90 7.00 17 -5 4 16.90 10.30 17 -5 4 -3.20 4.40 17 5 4 -1.90 5.00 18 -5 4 8.40 10.10 18 -5 4 -1.30 5.00 -18 -5 -4 1.30 5.40 18 5 4 10.30 6.10 17 -6 -4 18.50 6.80 17 -6 -4 9.00 5.50 -17 -6 4 6.10 6.40 17 6 -4 4.00 5.50 16 -6 -4 5.70 4.80 16 -6 -4 -0.10 6.90 -16 -6 4 3.80 5.20 16 6 -4 17.90 6.80 -15 -6 4 10.00 5.90 15 -6 -4 5.60 5.20 15 -6 -4 -0.90 6.20 15 6 -4 13.10 5.80 14 -6 -4 14.90 8.30 -14 -6 4 17.10 6.60 14 -6 -4 31.70 8.10 14 6 -4 30.30 7.80 -13 -6 4 38.30 8.50 13 -6 -4 34.80 10.70 13 -6 -4 28.40 10.20 13 6 -4 38.70 8.60 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2 -6 4 97.49 10.50 -2 -6 -4 95.69 10.10 -2 -6 -4 107.89 11.70 2 -6 4 122.39 14.60 3 -6 4 9.10 3.30 -3 -6 -4 7.80 3.20 3 -6 4 2.40 3.30 -3 -6 -4 8.20 3.20 3 6 4 5.40 3.30 4 -6 4 62.99 10.90 -4 -6 -4 73.59 8.10 -4 -6 -4 60.19 7.90 4 6 4 68.39 7.80 -5 -6 -4 54.09 7.40 5 -6 4 48.90 11.10 -5 -6 -4 50.79 6.70 5 6 4 71.89 7.20 -5 6 -4 58.99 7.90 -6 -6 -4 65.49 7.20 6 -6 4 66.09 11.40 6 -6 4 69.99 6.80 -6 -6 -4 65.69 8.60 6 6 4 80.59 7.90 -6 6 -4 77.39 8.90 -7 -6 -4 16.20 5.20 7 -6 4 15.20 3.60 7 -6 4 18.00 6.80 -7 6 -4 17.10 4.70 7 6 4 21.70 5.70 -8 -6 -4 2.00 2.70 8 -6 4 1.00 3.00 8 -6 4 3.60 2.40 -8 6 -4 5.20 3.30 8 6 4 -0.20 2.80 9 -6 4 18.30 7.10 -9 -6 -4 9.90 4.30 9 -6 4 12.80 3.80 9 6 4 10.50 4.50 -9 6 -4 18.10 4.90 -10 -6 -4 6.20 4.10 10 -6 4 10.00 5.80 10 -6 4 8.30 3.50 10 6 4 9.40 4.90 -10 6 -4 11.30 4.30 11 -6 4 -3.90 2.40 -11 -6 -4 -2.70 3.60 11 6 4 1.30 3.70 12 -6 4 14.90 7.30 -12 -6 -4 11.90 5.00 12 -6 4 2.20 3.70 -12 6 -4 11.80 4.50 13 -6 4 -5.70 4.20 -13 -6 -4 -0.40 3.40 13 -6 4 -3.90 3.40 13 6 4 3.10 4.70 -13 6 -4 -1.30 3.60 14 -6 4 27.20 7.00 14 -6 4 18.60 8.60 -14 -6 -4 17.80 6.10 14 6 4 15.10 6.30 -14 6 -4 11.00 5.10 -15 -6 -4 39.40 8.80 15 -6 4 19.40 9.20 15 -6 4 42.50 9.10 -15 6 -4 21.00 5.90 15 6 4 18.00 7.80 -16 -6 -4 21.20 4.90 16 -6 4 8.70 6.70 16 -6 4 17.30 9.60 -16 6 -4 15.50 5.00 16 6 4 17.20 6.00 17 -6 4 -3.10 5.20 -17 -6 -4 -5.00 4.10 17 -6 4 -5.00 7.80 17 6 4 7.10 5.80 -16 -7 4 11.90 6.30 16 -7 -4 5.50 5.70 16 -7 -4 2.00 8.50 16 7 -4 6.50 6.70 15 -7 -4 3.00 6.50 -15 -7 4 4.40 5.10 15 -7 -4 -3.90 4.60 15 7 -4 2.90 6.20 -14 -7 4 26.60 7.30 14 -7 -4 36.20 8.90 14 -7 -4 31.40 8.30 14 7 -4 39.30 9.10 -13 -7 4 72.99 11.20 13 -7 -4 64.59 11.10 13 -7 -4 67.69 15.20 -12 -7 4 47.30 9.80 12 -7 -4 38.90 11.80 12 7 -4 54.79 10.10 11 -7 -4 -1.70 4.50 -11 -7 4 -0.20 3.50 11 7 -4 -3.80 3.40 11 7 -4 11.50 5.20 -10 -7 4 7.70 4.50 10 -7 -4 6.00 5.70 10 7 -4 14.90 4.90 9 7 -4 74.09 9.10 8 -7 -4 105.29 15.50 -8 -7 4 111.39 12.60 8 7 -4 97.59 10.40 7 -7 -4 65.89 6.30 -7 -7 4 74.29 9.50 7 -7 -4 62.99 13.20 7 7 -4 52.09 6.90 -7 7 4 48.40 6.60 -6 -7 4 1.00 2.50 6 -7 -4 -0.60 1.60 -6 7 4 -0.50 2.60 6 7 -4 -0.60 1.90 5 -7 -4 27.50 4.80 -5 -7 4 28.40 8.50 5 -7 -4 19.70 7.10 -5 -7 4 26.50 6.40 5 7 -4 35.50 4.50 4 -7 -4 15.00 6.40 -4 -7 4 6.20 3.90 -4 -7 4 7.20 5.30 4 -7 -4 10.80 2.90 -3 -7 4 67.29 11.80 3 -7 -4 82.69 8.50 3 -7 -4 83.49 12.00 -3 -7 4 91.49 10.20 -2 -7 4 0.40 2.60 2 -7 -4 7.40 2.60 2 -7 -4 1.20 3.00 -2 -7 4 2.60 2.40 -1 -7 4 49.40 10.90 1 -7 -4 44.80 6.10 -1 -7 4 47.10 7.00 1 -7 -4 39.70 8.90 0 -7 4 295.67 22.10 0 -7 -4 258.17 23.30 0 -7 4 203.88 23.80 0 -7 -4 274.07 20.60 1 -7 4 91.09 10.20 -1 -7 -4 97.59 9.70 -1 -7 -4 79.29 10.90 1 -7 4 75.29 12.50 -2 -7 -4 40.70 8.30 -2 -7 -4 21.30 5.00 2 -7 4 28.40 6.40 2 -7 4 27.50 8.50 3 -7 4 -0.80 2.30 3 -7 4 3.10 3.60 -3 -7 -4 -1.90 1.80 -3 -7 -4 3.80 2.90 -4 -7 -4 9.20 4.00 4 -7 4 4.00 2.70 -4 -7 -4 6.20 4.20 4 -7 4 13.30 6.30 5 -7 4 56.79 12.90 -5 -7 -4 58.99 8.50 5 7 4 68.79 8.50 -5 7 -4 53.09 8.40 -6 -7 -4 113.09 12.70 6 -7 4 124.99 17.00 -6 -7 -4 133.09 12.30 -6 7 -4 103.29 12.40 6 7 4 137.69 11.80 7 -7 4 55.29 5.50 -7 -7 -4 44.10 8.90 7 -7 4 36.70 10.00 -7 7 -4 63.69 8.30 8 -7 4 -1.20 3.10 -8 -7 -4 1.40 2.80 8 -7 4 1.70 4.00 -8 7 -4 0.10 3.10 -9 -7 -4 63.29 16.30 9 -7 4 69.69 16.20 9 -7 4 66.09 8.10 9 7 4 81.09 10.60 -9 7 -4 63.29 8.40 -10 -7 -4 80.49 11.00 10 -7 4 72.59 9.20 10 -7 4 55.99 14.00 10 7 4 92.09 11.50 -10 7 -4 89.09 9.60 11 -7 4 0.90 4.40 11 -7 4 9.30 2.90 -11 -7 -4 2.00 3.90 11 7 4 -0.60 3.70 -11 7 -4 0.00 3.60 12 -7 4 6.90 4.30 -12 -7 -4 7.00 4.80 12 -7 4 2.40 6.00 12 7 4 11.50 5.50 -12 7 -4 16.20 4.20 13 -7 4 10.40 5.10 13 -7 4 13.50 7.50 13 7 4 13.90 6.30 -13 7 -4 14.60 4.60 14 -7 4 34.40 11.40 -14 -7 -4 37.30 9.00 14 -7 4 49.50 8.40 -14 7 -4 35.60 6.50 14 7 4 34.20 9.70 15 -7 4 71.59 18.00 15 -7 4 57.59 10.80 -15 -7 -4 42.30 9.90 -15 7 -4 48.30 8.60 15 7 4 24.40 9.80 16 -7 4 42.70 11.10 -16 -7 -4 23.40 7.70 16 -7 4 19.50 6.80 16 7 4 0.30 6.80 15 -8 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-1 1 23 0.38 0.00 0 1 23 2.63 0.00 1 1 23 -2.66 0.00 2 1 23 1.22 0.00 3 1 23 -0.58 0.00 4 1 23 -0.12 0.00 5 1 23 1.28 0.00 6 1 23 -0.93 0.00 7 1 23 -1.04 0.00 -6 2 23 -0.66 0.00 -5 2 23 -1.04 0.00 -4 2 23 1.40 0.00 -3 2 23 0.42 0.00 -2 2 23 -2.11 0.00 -1 2 23 2.45 0.00 0 2 23 -3.16 0.00 1 2 23 4.49 0.00 2 2 23 -3.84 0.00 3 2 23 0.88 0.00 4 2 23 1.13 0.00 5 2 23 -0.76 0.00 6 2 23 0.06 0.00 -5 3 23 1.35 0.00 -4 3 23 -0.28 0.00 -3 3 23 -0.39 0.00 -2 3 23 -0.38 0.00 -1 3 23 0.72 0.00 0 3 23 0.39 0.00 1 3 23 -1.51 0.00 2 3 23 1.39 0.00 3 3 23 -0.61 0.00 4 3 23 0.13 0.00 5 3 23 -0.17 0.00 -4 4 23 4.06 0.00 -3 4 23 -2.08 0.00 -2 4 23 -0.05 0.00 -1 4 23 0.64 0.00 0 4 23 -0.58 0.00 1 4 23 0.32 0.00 2 4 23 0.38 0.00 3 4 23 -0.79 0.00 -5 0 24 1.33 0.00 -4 0 24 -0.71 0.00 -3 0 24 3.81 0.00 -2 0 24 -6.33 0.00 -1 0 24 3.37 0.00 0 0 24 1.44 0.00 1 0 24 -2.29 0.00 2 0 24 -0.08 0.00 3 0 24 2.18 0.00 -4 1 24 5.37 0.00 -3 1 24 -3.51 0.00 -2 1 24 1.21 0.00 -1 1 24 -1.14 0.00 0 1 24 1.18 0.00 1 1 24 0.22 0.00 2 1 24 -0.75 0.00 3 1 24 -0.74 0.00 4 1 24 1.82 0.00 -3 2 24 -1.59 0.00 -2 2 24 0.22 0.00 -1 2 24 2.01 0.00 0 2 24 -1.70 0.00 1 2 24 0.08 0.00 2 2 24 -0.52 0.00 3 2 24 2.55 0.00 -1 3 24 -2.12 0.00 0 3 24 1.03 0.00 1 3 24 -0.41 0.00 1 0 0 -189.12 0.00 4 0 0 -25.49 0.00 0 2 0 33.73 0.00 20 2 0 2.42 0.00 18 6 0 -0.15 0.00 16 8 0 1.59 0.00 13 10 0 -0.29 0.00 7 11 0 -0.96 0.00 11 11 0 -0.43 0.00 8 12 0 0.54 0.00 2 13 0 0.40 0.00 -20 2 1 -2.48 0.00 20 2 1 -3.01 0.00 -18 6 1 -0.75 0.00 18 6 1 -0.15 0.00 -16 8 1 -1.05 0.00 16 8 1 1.21 0.00 -13 10 1 1.00 0.00 13 10 1 1.39 0.00 -11 11 1 1.50 0.00 11 11 1 -0.06 0.00 -8 12 1 -1.96 0.00 8 12 1 -0.11 0.00 -2 13 1 -0.52 0.00 2 13 1 0.70 0.00 -20 2 2 1.28 0.00 -18 6 2 -0.20 0.00 -17 7 2 -0.02 0.00 17 7 2 -1.44 0.00 -16 8 2 0.10 0.00 -13 10 2 0.27 0.00 7 10 2 -1.22 0.00 13 10 2 -0.62 0.00 -8 12 2 1.90 0.00 8 12 2 -0.39 0.00 -2 13 2 0.32 0.00 -1 13 2 -0.38 0.00 1 13 2 -0.71 0.00 2 13 2 0.23 0.00 20 1 3 -2.51 0.00 -17 7 3 -0.59 0.00 -1 13 3 0.11 0.00 0 13 3 -1.08 0.00 1 13 3 1.41 0.00 -20 0 4 1.83 0.00 20 0 4 -2.42 0.00 -20 1 4 -1.68 0.00 -19 4 4 -0.49 0.00 19 4 4 0.10 0.00 -10 10 5 0.42 0.00 -7 12 5 -0.18 0.00 7 12 5 -0.52 0.00 19 3 6 -0.11 0.00 18 5 6 -1.01 0.00 12 10 6 -0.50 0.00 17 6 7 -0.42 0.00 -15 8 7 -0.87 0.00 19 1 8 -1.20 0.00 -19 2 8 0.29 0.00 -9 11 8 0.25 0.00 -5 12 8 -0.26 0.00 -7 9 9 -0.84 0.00 1 10 9 -2.17 0.00 -7 11 9 0.94 0.00 8 11 9 -1.61 0.00 -18 3 10 2.04 0.00 16 6 10 -0.53 0.00 15 7 10 -2.04 0.00 0 12 10 0.49 0.00 18 1 11 -0.34 0.00 -18 2 11 0.53 0.00 17 4 11 -0.22 0.00 17 3 12 0.55 0.00 -16 5 12 1.01 0.00 15 6 12 -0.22 0.00 14 7 12 -2.40 0.00 -11 9 12 -0.76 0.00 -5 11 12 -0.03 0.00 5 11 12 -0.95 0.00 -17 2 13 -0.09 0.00 16 4 13 -1.10 0.00 12 7 13 -0.58 0.00 10 9 13 -0.09 0.00 -3 11 13 -0.25 0.00 3 11 13 -0.23 0.00 -14 0 14 2.01 0.00 16 3 14 -1.27 0.00 -15 5 14 -1.81 0.00 -14 6 14 0.07 0.00 -6 9 14 -1.54 0.00 16 1 15 -1.13 0.00 -16 2 15 0.52 0.00 -15 4 15 0.49 0.00 14 5 15 0.25 0.00 13 6 15 -0.58 0.00 -12 7 15 -1.21 0.00 8 9 15 -1.25 0.00 15 2 16 -0.33 0.00 13 3 16 -2.85 0.00 14 4 16 0.66 0.00 11 7 16 0.28 0.00 -7 9 16 0.11 0.00 -1 10 16 0.67 0.00 0 10 16 -0.16 0.00 1 10 16 -0.41 0.00 -12 3 17 0.55 0.00 -8 8 17 0.27 0.00 8 8 17 3.04 0.00 -5 9 17 -1.22 0.00 -14 0 18 -3.19 0.00 -14 1 18 1.69 0.00 13 3 18 -1.17 0.00 -9 7 18 0.50 0.00 -1 9 18 -1.59 0.00 0 9 18 0.97 0.00 1 9 18 0.31 0.00 -13 1 19 2.79 0.00 12 3 19 -0.23 0.00 9 6 19 -1.58 0.00 7 7 19 -1.95 0.00 -4 8 19 1.84 0.00 4 8 19 -1.05 0.00 -12 1 20 -2.52 0.00 10 4 20 0.62 0.00 9 5 20 -0.71 0.00 -6 6 20 0.08 0.00 5 7 20 -1.07 0.00 -10 3 21 1.94 0.00 -9 4 21 2.76 0.00 7 5 21 0.09 0.00 -1 7 21 -1.04 0.00 0 7 21 0.59 0.00 9 1 22 -0.24 0.00 -9 2 22 0.06 0.00 8 3 22 -0.17 0.00 5 5 22 0.11 0.00 -2 6 22 1.49 0.00 -1 6 22 -1.42 0.00 0 6 22 0.65 0.00 1 6 22 -0.35 0.00 -7 2 23 1.14 0.00 -6 3 23 -0.42 0.00 4 4 23 0.09 0.00 4 0 24 -3.41 0.00 5 0 24 3.65 0.00 -5 1 24 -3.44 0.00 -4 2 24 -0.20 0.00 4 2 24 -2.83 0.00 -2 3 24 2.28 0.00 2 3 24 0.85 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130220) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 0.238 994 258 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.310 4 0 0 5.249 0 2 0 4.060 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 20201217bb_0m_a.res in P2/c CELL 15.5398 10.0374 19.0268 90.00 90.59 90.00 SPGR P2/c # Solvent Accessible Volume = 989 # Electrons Found in S.A.V. = 258 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.921 0.546 0.852 ! 2.69 eA-3 C102 0.597 0.429 0.469 ! 2.18 eA-3 C103 0.497 0.484 0.014 ! 2.18 eA-3 C104 0.500 0.469 0.246 ! 2.14 eA-3 C105 0.675 0.436 0.247 ! 2.10 eA-3 C106 0.622 0.329 0.419 ! 1.98 eA-3 Q107 0.848 0.522 0.871 ! 1.94 eA-3 C108 0.669 0.866 0.830 ! 1.92 eA-3 C109 0.671 0.306 0.257 ! 1.92 eA-3 C110 0.681 0.965 0.760 ! 1.79 eA-3 C111 0.452 0.376 0.438 ! 1.76 eA-3 C112 0.436 0.715 0.632 ! 1.48 eA-3 C113 0.531 0.304 0.104 ! 1.43 eA-3 C114 0.333 0.183 0.236 ! 1.43 eA-3 Q115 0.546 0.888 0.592 ! 1.25 eA-3 C116 0.516 0.030 0.252 ! 1.23 eA-3 C117 0.374 1.008 0.284 ! 1.20 eA-3 C118 0.420 0.197 0.166 ! 1.19 eA-3 Q119 0.344 0.443 0.417 ! 1.16 eA-3 C120 0.405 0.944 0.778 ! 1.15 eA-3 C121 0.486 0.724 0.613 ! 1.06 eA-3 C122 0.378 0.434 0.373 ! 1.05 eA-3 C123 0.611 0.361 0.164 ! 1.00 eA-3 Q124 0.331 0.376 0.124 ! 1.00 eA-3 Q125 0.315 0.310 0.107 ! 0.96 eA-3 Q126 0.892 0.480 0.216 ! 0.96 eA-3 Q127 0.436 0.692 0.348 ! 0.96 eA-3 Q128 0.950 0.165 0.497 ! 0.93 eA-3 C129 0.545 0.395 0.110 ! 0.93 eA-3 Q130 0.108 0.061 0.302 ! 0.92 eA-3 C131 0.341 0.534 0.962 ! 0.92 eA-3 C132 0.492 0.101 0.211 ! 0.92 eA-3 C133 0.405 0.105 0.368 ! 0.90 eA-3 Q134 0.957 0.278 0.705 ! 0.90 eA-3 Q135 0.656 0.192 0.661 ! 0.89 eA-3 C136 0.533 0.119 0.265 ! 0.88 eA-3 C137 0.314 0.154 0.343 ! 0.87 eA-3 C138 0.386 0.847 0.768 ! 0.84 eA-3 Q139 0.816 0.285 0.708 ! 0.83 eA-3 Q140 0.954 0.785 0.407 ! 0.81 eA-3 C141 0.326 0.217 0.124 ! 0.81 eA-3 C142 0.346 0.864 0.796 ! 0.80 eA-3 Q143 0.450 0.463 0.340 ! 0.79 eA-3 C144 0.616 0.957 0.256 ! 0.79 eA-3 C145 0.374 0.214 0.294 ! 0.79 eA-3 Q146 0.192 0.847 0.504 ! 0.79 eA-3 C147 0.434 0.876 0.803 ! 0.78 eA-3 Q148 0.738 0.909 0.469 ! 0.76 eA-3 C149 0.401 0.869 0.834 ! 0.75 eA-3 Q150 0.326 0.403 0.395 ! 0.75 eA-3 C151 0.535 0.829 0.644 ! 0.74 eA-3 Q152 0.922 0.744 0.045 ! 0.74 eA-3 C153 0.590 0.222 0.123 ! 0.73 eA-3 C154 0.377 0.817 0.823 ! 0.71 eA-3 C155 0.488 0.638 0.684 ! 0.71 eA-3 Q156 0.876 0.129 0.059 ! 0.71 eA-3 Q157 0.878 0.271 0.667 ! 0.70 eA-3 Q158 0.738 0.667 0.310 ! 0.69 eA-3 C159 0.561 0.839 0.865 ! 0.69 eA-3 C160 0.303 0.846 0.798 ! 0.69 eA-3 Q161 0.294 0.051 0.391 ! 0.69 eA-3 Q162 0.193 0.101 0.984 ! 0.69 eA-3 Q163 0.173 0.770 0.110 ! 0.69 eA-3 C164 0.596 0.435 0.204 ! 0.68 eA-3 C165 0.640 0.718 0.658 ! 0.68 eA-3 Q166 0.364 0.855 0.453 ! 0.67 eA-3 Q167 0.341 0.379 0.487 ! 0.67 eA-3 C168 0.341 0.567 0.982 ! 0.67 eA-3 C169 0.403 0.350 0.193 ! 0.66 eA-3 Q170 0.890 0.210 0.411 ! 0.66 eA-3 Q171 0.268 0.647 0.581 ! 0.64 eA-3 Q172 0.657 0.314 0.640 ! 0.64 eA-3 Q173 0.559 0.224 0.539 ! 0.63 eA-3 Q174 0.047 0.549 0.874 ! 0.63 eA-3 C175 0.593 0.690 0.676 ! 0.62 eA-3 Q176 0.609 0.913 0.223 ! 0.61 eA-3 Q177 0.463 0.208 0.863 ! 0.61 eA-3 Q178 0.734 0.064 0.733 ! 0.61 eA-3 C179 0.564 0.247 0.213 ! 0.60 eA-3 Q180 0.114 0.462 0.073 ! 0.60 eA-3 Q181 0.348 0.331 0.447 ! 0.60 eA-3 C182 0.565 0.426 0.400 ! 0.59 eA-3 Q183 0.800 0.217 0.717 ! 0.59 eA-3 C184 0.491 0.416 0.121 ! 0.59 eA-3 Q185 0.300 0.124 0.954 ! 0.59 eA-3 Q186 0.465 0.824 0.501 ! 0.58 eA-3 Q187 0.644 0.456 0.678 ! 0.58 eA-3 C188 0.531 0.370 0.205 ! 0.58 eA-3 Q189 0.561 0.189 0.663 ! 0.58 eA-3 C190 0.515 0.177 0.278 ! 0.58 eA-3 Q191 0.301 0.435 0.039 ! 0.56 eA-3 Q192 0.591 0.371 0.828 ! 0.56 eA-3 Q193 0.342 0.943 0.452 ! 0.55 eA-3 Q194 0.254 0.756 0.829 ! 0.55 eA-3 Q195 0.688 0.467 0.362 ! 0.54 eA-3 Q196 0.111 0.632 0.346 ! 0.54 eA-3 Q197 0.623 0.590 0.028 ! 0.53 eA-3 C198 0.304 0.091 0.321 ! 0.53 eA-3 Q199 0.364 0.039 0.656 ! 0.53 eA-3 ) ; _shelx_fab_checksum 11657 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -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 -0.10833(3) 0.22855(4) 0.89942(2) 0.01642(14) Uani 1 1 d . . . . . O1 O -0.10745(15) 0.4088(2) 0.84835(13) 0.0246(5) Uani 1 1 d . . . . . O2 O -0.1818(3) 0.5439(5) 0.9206(3) 0.0409(16) Uani 0.555(6) 1 d . . P A 1 O2' O -0.0487(4) 0.5426(6) 0.9232(3) 0.040(2) Uani 0.445(6) 1 d . . P A 2 O3 O -0.10915(15) 1.0157(2) 0.90678(12) 0.0247(5) Uani 1 1 d . . . . . O4 O -0.11000(15) 1.1123(2) 0.80350(12) 0.0234(5) Uani 1 1 d . . . . . N1 N -0.1110(2) 0.7341(3) 0.50940(16) 0.0276(7) Uani 1 1 d . . . . . N2' N -0.0717(4) 0.6155(5) 0.5265(3) 0.0256(15) Uani 0.488(5) 1 d . . P B 2 H2' H -0.051600 0.559770 0.496528 0.031 Uiso 0.488(5) 1 calc R U P B 2 N2 N -0.1590(4) 0.6182(5) 0.5258(3) 0.0304(16) Uani 0.512(5) 1 d . . P B 1 H2 H -0.181232 0.564983 0.495233 0.036 Uiso 0.512(5) 1 calc R U P B 1 N3 N 0.02992(16) 0.2219(3) 0.89853(15) 0.0201(6) Uani 1 1 d . . . . . N4' N 0.3506(6) 0.1296(10) 0.9382(5) 0.063(2) Uani 0.620(11) 1 d D U P C 2 N4 N 0.3472(9) 0.1829(16) 0.9564(6) 0.053(2) Uani 0.380(11) 1 d D U P C 1 N5' N 0.4324(4) 0.2987(10) 0.8461(4) 0.054(2) Uani 0.620(11) 1 d . U P C 2 N5 N 0.4365(7) 0.2221(17) 0.8366(8) 0.057(2) Uani 0.380(11) 1 d . U P C 1 N6 N 0.75247(16) 0.2266(3) 0.89619(16) 0.0224(6) Uani 1 1 d . . . . . C1 C -0.1376(6) 0.5209(7) 0.8681(4) 0.0298(16) Uani 0.555(6) 1 d . . P A 1 C2 C -0.1127(3) 0.6370(3) 0.8188(2) 0.0361(9) Uani 1 1 d . . . . . C3 C -0.1121(3) 0.7638(4) 0.8481(2) 0.0364(9) Uani 1 1 d . . . . . H3 H -0.112576 0.773475 0.896707 0.044 Uiso 1 1 calc R U . . . C4 C -0.1110(2) 0.8752(3) 0.80601(18) 0.0207(7) Uani 1 1 d . . . . . C5 C -0.1107(2) 0.8605(3) 0.73360(19) 0.0250(7) Uani 1 1 d . . . . . H5 H -0.109653 0.935719 0.705054 0.030 Uiso 1 1 calc R U . . . C6 C -0.1119(2) 0.7347(3) 0.70322(18) 0.0257(7) Uani 1 1 d . . . . . C7 C -0.1124(2) 0.6232(3) 0.74731(19) 0.0252(7) Uani 1 1 d . . . . . H7 H -0.112577 0.538374 0.727688 0.030 Uiso 1 1 calc R U . . . C8 C -0.10968(19) 1.0089(3) 0.84003(17) 0.0187(7) Uani 1 1 d . . . . . C9' C -0.0692(5) 0.5989(7) 0.5960(4) 0.0251(17) Uani 0.488(5) 1 d . . P B 2 H9' H -0.043891 0.528159 0.620071 0.030 Uiso 0.488(5) 1 calc R U P B 2 C9 C -0.1649(6) 0.6034(7) 0.5954(4) 0.038(2) Uani 0.512(5) 1 d . . P B 1 H9 H -0.195084 0.537493 0.619057 0.046 Uiso 0.512(5) 1 calc R U P B 1 C10 C -0.1136(4) 0.7127(4) 0.6273(2) 0.0463(12) Uani 1 1 d . . . . . C11 C -0.1094(2) 0.7941(3) 0.57049(19) 0.0274(8) Uani 1 1 d . . . . . H11 H -0.105663 0.886208 0.574668 0.033 Uiso 1 1 calc R U . . . C12 C 0.0763(2) 0.1779(4) 0.9526(2) 0.0346(9) Uani 1 1 d . . . . . H12 H 0.047295 0.150204 0.992573 0.042 Uiso 1 1 calc R U . . . C13 C 0.1647(2) 0.1709(5) 0.9532(2) 0.0403(10) Uani 1 1 d . . . . . H13 H 0.194128 0.139045 0.992548 0.048 Uiso 1 1 calc R U . . . C14 C 0.2094(2) 0.2117(4) 0.8944(2) 0.0280(8) Uani 1 1 d . . . . . C15 C 0.1614(2) 0.2521(4) 0.8368(2) 0.0347(9) Uani 1 1 d . . . . . H15 H 0.188634 0.276612 0.795435 0.042 Uiso 1 1 calc R U . . . C16 C 0.0733(2) 0.2560(4) 0.8410(2) 0.0285(8) Uani 1 1 d . . . . . H16 H 0.042086 0.283696 0.801619 0.034 Uiso 1 1 calc R U . . . C17 C 0.3047(2) 0.2107(4) 0.8935(2) 0.0370(10) Uani 1 1 d D . . . . C18' C 0.3454(5) 0.2990(10) 0.8471(5) 0.047(2) Uani 0.620(11) 1 d . U P C 2 H18' H 0.313660 0.355676 0.818155 0.056 Uiso 0.620(11) 1 calc R U P C 2 C18 C 0.3491(9) 0.2331(18) 0.8391(9) 0.050(2) Uani 0.380(11) 1 d . U P C 1 H18 H 0.320173 0.258611 0.798248 0.060 Uiso 0.380(11) 1 calc R U P C 1 C19 C 0.4768(2) 0.2116(5) 0.8928(2) 0.0422(11) Uani 1 1 d . . . . . C20' C 0.4355(7) 0.1358(12) 0.9366(6) 0.053(2) Uani 0.620(11) 1 d . U P C 2 H20' H 0.467070 0.083717 0.967950 0.063 Uiso 0.620(11) 1 calc R U P C 2 C20 C 0.4356(13) 0.1755(19) 0.9561(10) 0.048(2) Uani 0.380(11) 1 d . U P C 1 H20 H 0.466749 0.148140 0.995533 0.058 Uiso 0.380(11) 1 calc R U P C 1 C21 C 0.7085(2) 0.1504(4) 0.9403(3) 0.0465(12) Uani 1 1 d . . . . . H21 H 0.739019 0.099231 0.972845 0.056 Uiso 1 1 calc R U . . . C22 C 0.6203(2) 0.1436(5) 0.9401(3) 0.0567(15) Uani 1 1 d . . . . . H22 H 0.592793 0.089196 0.972413 0.068 Uiso 1 1 calc R U . . . C23 C 0.5727(2) 0.2154(4) 0.8931(2) 0.0369(9) Uani 1 1 d . . . . . C24 C 0.6174(2) 0.2956(5) 0.8476(2) 0.0422(11) Uani 1 1 d . . . . . H24 H 0.588127 0.347686 0.814833 0.051 Uiso 1 1 calc R U . . . C25 C 0.7061(2) 0.2981(4) 0.8510(2) 0.0370(10) Uani 1 1 d . . . . . H25 H 0.735048 0.353050 0.819859 0.044 Uiso 1 1 calc R U . . . C26 C -0.0857(7) 0.5180(8) 0.8664(4) 0.0230(18) Uani 0.445(6) 1 d . . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0208(2) 0.0130(2) 0.0155(2) -0.00094(17) 0.00087(16) -0.00018(16) O1 0.0335(12) 0.0136(11) 0.0268(14) 0.0024(10) 0.0019(10) 0.0010(9) O2 0.076(4) 0.026(3) 0.021(3) 0.003(2) 0.017(3) 0.006(2) O2' 0.074(5) 0.023(3) 0.022(3) 0.008(2) -0.022(3) -0.017(3) O3 0.0389(13) 0.0195(12) 0.0158(13) 0.0004(9) 0.0032(10) -0.0029(10) O4 0.0369(13) 0.0136(11) 0.0196(13) 0.0019(9) -0.0010(10) -0.0007(9) N1 0.0490(18) 0.0174(14) 0.0166(15) 0.0030(12) 0.0041(13) 0.0002(13) N2' 0.041(4) 0.018(3) 0.017(3) -0.001(2) 0.002(3) 0.007(2) N2 0.061(4) 0.016(3) 0.015(3) -0.004(2) 0.007(3) -0.010(3) N3 0.0215(13) 0.0189(13) 0.0199(15) -0.0009(11) -0.0004(11) -0.0009(10) N4' 0.036(3) 0.076(5) 0.076(4) 0.038(4) 0.001(3) 0.006(3) N4 0.029(3) 0.069(5) 0.061(4) 0.028(4) -0.001(3) 0.001(4) N5' 0.034(2) 0.066(5) 0.062(4) 0.034(4) -0.003(2) -0.003(3) N5 0.033(3) 0.074(5) 0.063(4) 0.031(5) 0.002(3) 0.002(4) N6 0.0200(13) 0.0224(14) 0.0249(16) 0.0020(12) 0.0006(11) -0.0018(11) C1 0.043(5) 0.023(3) 0.023(4) 0.001(3) -0.002(4) -0.005(3) C2 0.077(3) 0.0128(16) 0.018(2) -0.0006(14) 0.0006(19) -0.0011(17) C3 0.074(3) 0.0197(18) 0.0158(18) -0.0034(15) 0.0003(18) -0.0031(18) C4 0.0291(16) 0.0135(15) 0.0193(18) 0.0006(13) 0.0015(14) -0.0021(12) C5 0.0409(19) 0.0152(16) 0.0188(18) -0.0004(13) 0.0023(15) -0.0009(14) C6 0.0416(19) 0.0213(17) 0.0143(17) 0.0004(13) 0.0027(15) -0.0002(14) C7 0.0405(19) 0.0151(16) 0.0199(18) -0.0041(13) 0.0024(15) -0.0006(14) C8 0.0207(15) 0.0194(16) 0.0160(17) -0.0022(13) 0.0014(12) 0.0011(12) C9' 0.045(4) 0.019(3) 0.011(3) 0.003(3) 0.000(3) 0.009(3) C9 0.071(6) 0.027(4) 0.017(4) 0.001(3) 0.010(4) -0.008(4) C10 0.113(4) 0.0139(18) 0.0123(19) -0.0018(14) 0.005(2) -0.002(2) C11 0.043(2) 0.0185(18) 0.0205(19) -0.0012(14) 0.0024(15) -0.0004(14) C12 0.0292(18) 0.051(2) 0.024(2) 0.0095(18) 0.0037(15) 0.0036(17) C13 0.0269(19) 0.062(3) 0.032(2) 0.014(2) 0.0000(16) 0.0032(18) C14 0.0211(16) 0.034(2) 0.029(2) 0.0021(16) 0.0015(14) -0.0001(14) C15 0.0290(18) 0.050(3) 0.025(2) 0.0042(17) 0.0040(15) -0.0018(16) C16 0.0253(17) 0.042(2) 0.0185(18) 0.0025(15) -0.0005(14) -0.0004(14) C17 0.0212(17) 0.048(3) 0.042(3) 0.008(2) 0.0009(16) -0.0023(16) C18' 0.026(3) 0.059(5) 0.055(4) 0.037(4) -0.002(3) -0.002(3) C18 0.023(3) 0.072(5) 0.055(4) 0.036(5) 0.000(3) 0.005(4) C19 0.0238(18) 0.060(3) 0.042(3) 0.014(2) 0.0008(17) -0.0013(18) C20' 0.022(3) 0.070(5) 0.066(4) 0.041(4) -0.002(3) 0.005(3) C20 0.023(3) 0.066(5) 0.057(5) 0.034(4) -0.001(4) 0.002(4) C21 0.0270(19) 0.047(3) 0.066(3) 0.033(2) 0.0004(19) 0.0018(17) C22 0.025(2) 0.066(3) 0.080(4) 0.043(3) 0.005(2) -0.0013(19) C23 0.0186(16) 0.051(3) 0.041(2) 0.003(2) 0.0011(16) 0.0001(16) C24 0.0274(19) 0.061(3) 0.039(3) 0.016(2) -0.0010(17) 0.0013(18) C25 0.0244(18) 0.051(3) 0.036(2) 0.0133(19) 0.0027(16) -0.0019(16) C26 0.033(5) 0.022(4) 0.014(4) 0.003(3) 0.009(4) -0.003(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Co1 N1 108.10(10) . 4_566 ? O1 Co1 O3 155.52(10) . 1_545 ? N1 Co1 O3 96.38(10) 4_566 1_545 ? O1 Co1 N3 90.69(10) . . ? N1 Co1 N3 92.44(12) 4_566 . ? O3 Co1 N3 88.64(9) 1_545 . ? O1 Co1 N6 90.35(10) . 1_455 ? N1 Co1 N6 90.01(12) 4_566 1_455 ? O3 Co1 N6 89.20(10) 1_545 1_455 ? N3 Co1 N6 176.90(11) . 1_455 ? O1 Co1 O4 94.36(9) . 1_545 ? N1 Co1 O4 157.48(10) 4_566 1_545 ? O3 Co1 O4 61.16(8) 1_545 1_545 ? N3 Co1 O4 88.85(10) . 1_545 ? N6 Co1 O4 88.16(10) 1_455 1_545 ? O1 Co1 C8 124.64(10) . 1_545 ? N1 Co1 C8 127.25(11) 4_566 1_545 ? O3 Co1 C8 30.88(9) 1_545 1_545 ? N3 Co1 C8 88.43(10) . 1_545 ? N6 Co1 C8 88.58(10) 1_455 1_545 ? O4 Co1 C8 30.28(9) 1_545 1_545 ? C26 O1 Co1 132.4(5) . . ? C1 O1 Co1 129.3(4) . . ? C8 O3 Co1 89.36(18) . 1_565 ? C8 O4 Co1 88.8(2) . 1_565 ? C11 N1 N2' 100.6(4) . . ? C11 N1 N2 100.7(3) . . ? C11 N1 Co1 142.4(2) . 4_565 ? N2 N1 Co1 112.1(3) . 4_565 ? C9' N2' N1 110.6(5) . . ? C9' N2' H2' 124.7 . . ? N1 N2' H2' 124.7 . . ? C9 N2 N1 110.6(5) . . ? C9 N2 H2 124.7 . . ? N1 N2 H2 124.7 . . ? C12 N3 C16 116.6(3) . . ? C12 N3 Co1 122.6(2) . . ? C16 N3 Co1 120.7(2) . . ? C20' N4' C17 118.0(8) . . ? C20 N4 C17 118.3(12) . . ? C18' N5' C19 118.1(6) . . ? C19 N5 C18 118.2(12) . . ? C25 N6 C21 116.2(3) . . ? C25 N6 Co1 123.4(2) . 1_655 ? C21 N6 Co1 120.5(2) . 1_655 ? O2 C1 O1 127.5(6) . . ? O2 C1 C2 119.5(6) . . ? O1 C1 C2 113.0(6) . . ? C7 C2 C3 119.4(3) . . ? C7 C2 C1 122.0(4) . . ? C3 C2 C1 116.6(4) . . ? C7 C2 C26 119.9(4) . . ? C3 C2 C26 118.0(4) . . ? C4 C3 C2 120.7(4) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 119.5(3) . . ? C3 C4 C8 118.6(3) . . ? C5 C4 C8 121.8(3) . . ? C4 C5 C6 120.7(3) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C5 C6 C7 118.6(3) . . ? C5 C6 C10 123.3(3) . . ? C7 C6 C10 118.2(3) . . ? C2 C7 C6 121.1(3) . . ? C2 C7 H7 119.5 . . ? C6 C7 H7 119.5 . . ? O4 C8 O3 120.7(3) . . ? O4 C8 C4 120.5(3) . . ? O3 C8 C4 118.9(3) . . ? O4 C8 Co1 60.92(16) . 1_565 ? O3 C8 Co1 59.76(16) . 1_565 ? C4 C8 Co1 178.6(2) . 1_565 ? N2' C9' C10 107.3(5) . . ? N2' C9' H9' 126.4 . . ? C10 C9' H9' 126.4 . . ? N2 C9 C10 106.3(6) . . ? N2 C9 H9 126.8 . . ? C10 C9 H9 126.8 . . ? C11 C10 C6 134.1(3) . . ? C11 C10 C9' 96.8(4) . . ? C6 C10 C9' 121.1(4) . . ? C11 C10 C9 98.6(4) . . ? C6 C10 C9 121.4(4) . . ? N1 C11 C10 115.5(3) . . ? N1 C11 H11 122.2 . . ? C10 C11 H11 122.2 . . ? N3 C12 C13 123.9(4) . . ? N3 C12 H12 118.1 . . ? C13 C12 H12 118.1 . . ? C12 C13 C14 119.2(4) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C15 C14 C13 117.2(3) . . ? C15 C14 C17 121.7(3) . . ? C13 C14 C17 121.1(3) . . ? C16 C15 C14 119.5(4) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? N3 C16 C15 123.5(3) . . ? N3 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? C18 C17 N4 118.6(9) . . ? N4' C17 C18' 121.9(6) . . ? C18 C17 C14 124.0(7) . . ? N4' C17 C14 120.7(5) . . ? N4 C17 C14 117.3(7) . . ? C18' C17 C14 117.3(4) . . ? N5' C18' C17 117.6(6) . . ? N5' C18' H18' 121.2 . . ? C17 C18' H18' 121.2 . . ? C17 C18 N5 124.3(12) . . ? C17 C18 H18 117.8 . . ? N5 C18 H18 117.8 . . ? N5 C19 C20 121.8(10) . . ? C20' C19 N5' 121.4(6) . . ? N5 C19 C23 119.9(7) . . ? C20' C19 C23 120.7(6) . . ? C20 C19 C23 117.6(9) . . ? N5' C19 C23 117.8(4) . . ? C19 C20' N4' 122.8(9) . . ? C19 C20' H20' 118.6 . . ? N4' C20' H20' 118.6 . . ? N4 C20 C19 116.7(14) . . ? N4 C20 H20 121.7 . . ? C19 C20 H20 121.7 . . ? N6 C21 C22 123.1(4) . . ? N6 C21 H21 118.5 . . ? C22 C21 H21 118.5 . . ? C23 C22 C21 120.8(4) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C22 C23 C24 116.6(3) . . ? C22 C23 C19 121.8(4) . . ? C24 C23 C19 121.6(4) . . ? C23 C24 C25 119.5(4) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? N6 C25 C24 123.8(4) . . ? N6 C25 H25 118.1 . . ? C24 C25 H25 118.1 . . ? O1 C26 O2' 123.9(8) . . ? O1 C26 C2 117.6(7) . . ? O2' C26 C2 118.3(7) . . ? 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 2.054(2) . ? Co1 N1 2.127(3) 4_566 ? Co1 O3 2.141(2) 1_545 ? Co1 N3 2.150(3) . ? Co1 N6 2.163(3) 1_455 ? Co1 O4 2.166(2) 1_545 ? Co1 C8 2.478(3) 1_545 ? O1 C26 1.196(9) . ? O1 C1 1.276(8) . ? O2 C1 1.241(10) . ? O2' C26 1.244(10) . ? O3 C8 1.272(4) . ? O4 C8 1.250(4) . ? N1 C11 1.309(5) . ? N1 N2' 1.376(6) . ? N1 N2 1.419(6) . ? N2' C9' 1.332(9) . ? N2' H2' 0.8600 . ? N2 C9 1.336(9) . ? N2 H2 0.8600 . ? N3 C12 1.326(4) . ? N3 C16 1.336(4) . ? N4' C20' 1.321(12) . ? N4' C17 1.372(7) . ? N4 C20 1.37(2) . ? N4 C17 1.389(9) . ? N5' C18' 1.352(10) . ? N5' C19 1.420(8) . ? N5 C19 1.238(14) . ? N5 C18 1.363(16) . ? N6 C25 1.326(5) . ? N6 C21 1.330(5) . ? C1 C2 1.547(8) . ? C2 C7 1.367(5) . ? C2 C3 1.390(5) . ? C2 C26 1.554(9) . ? C3 C4 1.376(5) . ? C3 H3 0.9300 . ? C4 C5 1.385(5) . ? C4 C8 1.489(4) . ? C5 C6 1.389(5) . ? C5 H5 0.9300 . ? C6 C7 1.399(5) . ? C6 C10 1.461(5) . ? C7 H7 0.9300 . ? C9' C10 1.466(8) . ? C9' H9' 0.9300 . ? C9 C10 1.483(9) . ? C9 H9 0.9300 . ? C10 C11 1.357(5) . ? C11 H11 0.9300 . ? C12 C13 1.376(5) . ? C12 H12 0.9300 . ? C13 C14 1.385(5) . ? C13 H13 0.9300 . ? C14 C15 1.379(5) . ? C14 C17 1.481(5) . ? C15 C16 1.374(5) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.271(16) . ? C17 C18' 1.407(9) . ? C18' H18' 0.9300 . ? C18 H18 0.9300 . ? C19 C20' 1.302(12) . ? C19 C20 1.42(2) . ? C19 C23 1.491(5) . ? C20' H20' 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.372(5) . ? C21 H21 0.9300 . ? C22 C23 1.362(6) . ? C22 H22 0.9300 . ? C23 C24 1.376(6) . ? C24 C25 1.379(5) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? 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 C11 N1 N2' C9' 15.2(6) . . . . ? Co1 N1 N2' C9' 175.9(4) 4_565 . . . ? C11 N1 N2 C9 -13.9(6) . . . . ? Co1 N1 N2 C9 -175.3(5) 4_565 . . . ? Co1 O1 C1 O2 -7.2(12) . . . . ? Co1 O1 C1 C2 172.0(3) . . . . ? O2 C1 C2 C7 -140.2(6) . . . . ? O1 C1 C2 C7 40.5(9) . . . . ? O2 C1 C2 C3 23.7(10) . . . . ? O1 C1 C2 C3 -155.6(5) . . . . ? C7 C2 C3 C4 -0.3(7) . . . . ? C1 C2 C3 C4 -164.6(5) . . . . ? C26 C2 C3 C4 161.4(6) . . . . ? C2 C3 C4 C5 0.2(6) . . . . ? C2 C3 C4 C8 -179.5(4) . . . . ? C3 C4 C5 C6 0.3(5) . . . . ? C8 C4 C5 C6 180.0(3) . . . . ? C4 C5 C6 C7 -0.7(5) . . . . ? C4 C5 C6 C10 178.5(4) . . . . ? C3 C2 C7 C6 -0.2(6) . . . . ? C1 C2 C7 C6 163.2(5) . . . . ? C26 C2 C7 C6 -161.5(5) . . . . ? C5 C6 C7 C2 0.7(6) . . . . ? C10 C6 C7 C2 -178.6(4) . . . . ? Co1 O4 C8 O3 0.4(3) 1_565 . . . ? Co1 O4 C8 C4 179.6(3) 1_565 . . . ? Co1 O3 C8 O4 -0.4(3) 1_565 . . . ? Co1 O3 C8 C4 -179.7(3) 1_565 . . . ? C3 C4 C8 O4 -178.9(3) . . . . ? C5 C4 C8 O4 1.4(5) . . . . ? C3 C4 C8 O3 0.4(5) . . . . ? C5 C4 C8 O3 -179.3(3) . . . . ? N1 N2' C9' C10 2.6(7) . . . . ? N1 N2 C9 C10 -3.0(8) . . . . ? C5 C6 C10 C11 4.7(8) . . . . ? C7 C6 C10 C11 -176.0(5) . . . . ? C5 C6 C10 C9' 145.6(5) . . . . ? C7 C6 C10 C9' -35.2(7) . . . . ? C5 C6 C10 C9 -142.0(5) . . . . ? C7 C6 C10 C9 37.2(7) . . . . ? N2' C9' C10 C11 -18.4(6) . . . . ? N2' C9' C10 C6 -171.3(5) . . . . ? N2 C9 C10 C11 17.9(7) . . . . ? N2 C9 C10 C6 174.5(5) . . . . ? N2' N1 C11 C10 -30.6(5) . . . . ? N2 N1 C11 C10 28.6(5) . . . . ? Co1 N1 C11 C10 179.6(4) 4_565 . . . ? C6 C10 C11 N1 178.3(5) . . . . ? C9' C10 C11 N1 31.3(5) . . . . ? C9 C10 C11 N1 -29.9(6) . . . . ? C16 N3 C12 C13 2.6(6) . . . . ? Co1 N3 C12 C13 179.1(3) . . . . ? N3 C12 C13 C14 0.1(7) . . . . ? C12 C13 C14 C15 -2.8(6) . . . . ? C12 C13 C14 C17 177.7(4) . . . . ? C13 C14 C15 C16 2.9(6) . . . . ? C17 C14 C15 C16 -177.6(4) . . . . ? C12 N3 C16 C15 -2.6(5) . . . . ? Co1 N3 C16 C15 -179.1(3) . . . . ? C14 C15 C16 N3 -0.2(6) . . . . ? C20' N4' C17 C18' -0.3(12) . . . . ? C20' N4' C17 C14 -178.1(7) . . . . ? C20 N4 C17 C18 -2.6(17) . . . . ? C20 N4 C17 C14 177.1(10) . . . . ? C15 C14 C17 C18 -7.4(12) . . . . ? C13 C14 C17 C18 172.1(11) . . . . ? C15 C14 C17 N4' -156.6(7) . . . . ? C13 C14 C17 N4' 22.8(9) . . . . ? C15 C14 C17 N4 172.9(8) . . . . ? C13 C14 C17 N4 -7.6(10) . . . . ? C15 C14 C17 C18' 25.5(8) . . . . ? C13 C14 C17 C18' -155.0(7) . . . . ? C19 N5' C18' C17 -1.3(12) . . . . ? N4' C17 C18' N5' 2.2(12) . . . . ? C14 C17 C18' N5' 180.0(6) . . . . ? N4 C17 C18 N5 5(2) . . . . ? C14 C17 C18 N5 -174.6(11) . . . . ? C19 N5 C18 C17 -13(2) . . . . ? C18 N5 C19 C20 17.1(18) . . . . ? C18 N5 C19 C23 -172.8(9) . . . . ? C18' N5' C19 C20' -1.3(12) . . . . ? C18' N5' C19 C23 -177.9(7) . . . . ? N5' C19 C20' N4' 3.4(14) . . . . ? C23 C19 C20' N4' 179.8(8) . . . . ? C17 N4' C20' C19 -2.5(14) . . . . ? C17 N4 C20 C19 6.8(19) . . . . ? N5 C19 C20 N4 -14.8(19) . . . . ? C23 C19 C20 N4 175.0(10) . . . . ? C25 N6 C21 C22 0.3(7) . . . . ? Co1 N6 C21 C22 -179.1(4) 1_655 . . . ? N6 C21 C22 C23 0.6(8) . . . . ? C21 C22 C23 C24 -1.1(8) . . . . ? C21 C22 C23 C19 -178.8(5) . . . . ? N5 C19 C23 C22 -146.7(10) . . . . ? C20' C19 C23 C22 -2.0(10) . . . . ? C20 C19 C23 C22 23.7(11) . . . . ? N5' C19 C23 C22 174.6(7) . . . . ? N5 C19 C23 C24 35.7(11) . . . . ? C20' C19 C23 C24 -179.6(8) . . . . ? C20 C19 C23 C24 -153.8(10) . . . . ? N5' C19 C23 C24 -3.0(8) . . . . ? C22 C23 C24 C25 0.8(7) . . . . ? C19 C23 C24 C25 178.5(4) . . . . ? C21 N6 C25 C24 -0.7(6) . . . . ? Co1 N6 C25 C24 178.7(3) 1_655 . . . ? C23 C24 C25 N6 0.1(7) . . . . ? Co1 O1 C26 O2' 7.6(14) . . . . ? Co1 O1 C26 C2 -167.0(3) . . . . ? C7 C2 C26 O1 -37.9(10) . . . . ? C3 C2 C26 O1 160.5(6) . . . . ? C7 C2 C26 O2' 147.2(7) . . . . ? C3 C2 C26 O2' -14.4(11) . . . . ?