#------------------------------------------------------------------------------ #$Date: 2024-01-06 10:02:25 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288802 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247731.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_7247731 loop_ _publ_author_name 'Uvarova, Marina A.' 'Lutsenko, Irina A.' 'Babeshkin, Konstantin A.' 'Sokolov, Andrey V.' 'Alexandrov, Eugeny V.' 'Efimov, Nikolay N.' 'Shmelev, Maxim A.' 'Khoroshilov, Andrey V.' 'Eremenko, Igor L.' 'Kiskin, Mikhail A.' _publ_section_title ; Solvent effect in the chemical design of coordination polymers of various topologies with Co2+ and Ni2+ ions and 2-furoate anions ; _journal_issue 48 _journal_name_full CrystEngComm _journal_page_first 6786 _journal_page_last 6795 _journal_paper_doi 10.1039/D3CE00813D _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C34 H26 Co N4 O6' _chemical_formula_sum 'C34 H26 Co N4 O6' _chemical_formula_weight 645.52 _space_group_crystal_system orthorhombic _space_group_IT_number 56 _space_group_name_Hall '-P 2ab 2ac' _space_group_name_H-M_alt 'P c c n' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-05-26 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2023-05-26 deposited with the CCDC. 2023-11-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3085(7) _cell_length_b 16.7006(11) _cell_length_c 18.9218(13) _cell_measurement_reflns_used 3385 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 26.57 _cell_measurement_theta_min 2.47 _cell_volume 3257.5(4) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0843 _diffrn_reflns_av_unetI/netI 0.0548 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 18287 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.999 _diffrn_reflns_theta_min 2.474 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.576 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6631 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0672 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.8891. The \l/2 correction factor is Not present. ; _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.316 _exptl_crystal_description block _exptl_crystal_F_000 1332 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.476 _refine_diff_density_min -0.579 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.176 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 204 _refine_ls_number_reflns 3200 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.176 _refine_ls_R_factor_all 0.0979 _refine_ls_R_factor_gt 0.0768 _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^)+17.5419P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1527 _refine_ls_wR_factor_ref 0.1631 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2447 _reflns_number_total 3200 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00813d2.cif _cod_data_source_block 1_a_CCDC1 _cod_depositor_comments 'Adding full bibliography for 7247730--7247733.cif.' _cod_database_code 7247731 _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 0.945 _shelx_estimated_absorpt_t_min 0.894 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C8(H8), C1(H1), C5(H5), C12(H12), C11(H11), C9(H9), C4(H4), C16(H16), C6(H6), C18(H18), C13(H13), C17(H17) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in Pccn 1_a.res created by SHELXL-2018/3 at 21:43:32 on 26-May-2021 REM Old TITL 1 in Pccn REM SHELXT solution in Pccn REM R1 0.176, Rweak 0.010, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C37 Co1 N4 O6 CELL 0.71073 10.3085 16.7006 18.9218 90 90 90 ZERR 4 0.0007 0.0011 0.0013 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,-Y,0.5-Z SFAC C H Co N O UNIT 136 104 4 16 24 L.S. 10 PLAN 1 SIZE 0.2 0.1 0.2 TEMP -173.15 CONF LIST 6 fmap 2 MORE -1 BOND $H ABIN ACTA OMIT -3 52 OMIT 2 4 11 OMIT 0 8 0 OMIT 6 1 3 OMIT 4 1 7 REM REM REM WGHT 0.000000 17.541901 FVAR 0.38916 CO1 3 0.750000 0.750000 0.247653 10.50000 0.01776 0.01506 = 0.01230 0.00000 0.00000 -0.00358 O1 5 0.590811 0.825760 0.257284 11.00000 0.02062 0.02462 = 0.02599 -0.00480 0.00142 0.00273 O2 5 0.475975 0.849989 0.158926 11.00000 0.03227 0.05097 = 0.03258 0.00331 -0.00437 0.01381 N1 4 0.656297 0.679447 0.170036 11.00000 0.01722 0.02746 = 0.02156 -0.00645 -0.00294 0.00200 N2 4 0.835196 0.823723 0.329434 11.00000 0.02427 0.02766 = 0.02843 -0.01167 0.00223 -0.00849 O3 5 0.277544 0.909941 0.239516 11.00000 0.02713 0.06831 = 0.06002 -0.01463 0.00614 0.01456 C14 1 0.492809 0.850518 0.224220 11.00000 0.02347 0.02034 = 0.03086 0.00157 0.00064 0.00000 C2 1 0.466155 0.612157 0.126705 11.00000 0.02201 0.04431 = 0.03669 -0.02096 -0.00523 0.00104 AFIX 43 H2 2 0.376366 0.601132 0.132469 11.00000 -1.20000 AFIX 0 C8 1 0.826733 0.903251 0.327671 11.00000 0.03282 0.02758 = 0.04147 -0.02000 0.01406 -0.01729 AFIX 43 H8 2 0.784964 0.927806 0.288516 11.00000 -1.20000 AFIX 0 C1 1 0.531040 0.661604 0.174672 11.00000 0.02419 0.02512 = 0.02194 -0.00909 -0.00246 0.00116 AFIX 43 H1 2 0.482815 0.683704 0.212751 11.00000 -1.20000 AFIX 0 C5 1 0.721555 0.649394 0.114880 11.00000 0.02468 0.04730 = 0.03542 -0.02280 -0.00495 -0.00112 AFIX 43 H5 2 0.810984 0.662115 0.110304 11.00000 -1.20000 AFIX 0 C12 1 0.894077 0.790578 0.385790 11.00000 0.03138 0.04441 = 0.03098 -0.01483 -0.01235 0.00131 AFIX 43 H12 2 0.902991 0.733978 0.387031 11.00000 -1.20000 AFIX 0 C15 1 0.388451 0.881860 0.271232 11.00000 0.02077 0.02921 = 0.04500 -0.00713 0.00206 0.00353 C11 1 0.941831 0.833932 0.441423 11.00000 0.03428 0.07288 = 0.04310 -0.03328 -0.01010 0.00056 AFIX 43 H11 2 0.979306 0.807358 0.480840 11.00000 -1.20000 AFIX 0 C9 1 0.876808 0.952047 0.381088 11.00000 0.03233 0.03229 = 0.07021 -0.03461 0.02127 -0.01894 AFIX 43 H9 2 0.871390 1.008700 0.377653 11.00000 -1.20000 AFIX 0 C10 1 0.935277 0.915745 0.439930 11.00000 0.02347 0.07386 = 0.04306 -0.03412 0.00709 -0.02173 C4 1 0.665633 0.601021 0.064499 11.00000 0.02597 0.08489 = 0.05164 -0.04493 0.00278 -0.00667 AFIX 43 H4 2 0.715285 0.582150 0.025620 11.00000 -1.20000 AFIX 0 C3 1 0.533709 0.579756 0.071224 11.00000 0.02100 0.06467 = 0.04186 -0.03034 -0.00582 0.00400 C16 1 0.198696 0.933056 0.294781 11.00000 0.02682 0.05688 = 0.08424 -0.02321 0.01911 0.01014 AFIX 43 H16 2 0.114263 0.954890 0.288999 11.00000 -1.20000 AFIX 0 C6 1 0.469679 0.523463 0.023421 11.00000 0.02398 0.08444 = 0.04836 -0.05111 0.00306 -0.01064 AFIX 43 H6 2 0.377804 0.519924 0.025804 11.00000 -1.20000 AFIX 0 C18 1 0.378245 0.889662 0.340769 11.00000 0.05880 0.11846 = 0.04155 -0.01014 0.01100 0.04154 AFIX 43 H18 2 0.442677 0.876401 0.374703 11.00000 -1.20000 AFIX 0 C13 1 0.990304 0.962405 0.499855 11.00000 0.03023 0.08855 = 0.05356 -0.04526 0.01715 -0.02573 AFIX 43 H13 2 1.012833 0.933599 0.541372 11.00000 -1.20000 AFIX 0 C17 1 0.253266 0.921489 0.355146 11.00000 0.05293 0.12576 = 0.06406 -0.02577 0.01802 0.03882 AFIX 43 H17 2 0.217069 0.932140 0.400351 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_a.res in Pccn REM wR2 = 0.163062, GooF = S = 1.17649, Restrained GooF = 1.17649 for all data REM R1 = 0.076822 for 2447 Fo > 4sig(Fo) and 0.097870 for all 3200 data REM 204 parameters refined using 0 restraints END WGHT 0.0000 17.5299 REM Highest difference peak 0.476, deepest hole -0.579, 1-sigma level 0.088 Q1 1 1.0365 0.9910 0.5372 11.00000 0.05 0.48 ; _shelx_res_checksum 6929 _shelx_fab_file ; 0 0 4 24.0169 -0.0391 0 0 6 -1.4565 0.1032 0 0 8 -15.7018 -0.0889 0 0 10 -15.5629 0.0830 0 0 12 -11.0368 -0.0749 0 0 14 -7.1458 0.0636 0 0 16 -2.6098 -0.0681 0 0 18 0.4452 0.0606 0 0 20 2.9866 -0.0664 0 0 22 2.7052 0.0295 0 1 2 26.5880 0.1343 0 1 4 35.8816 -0.0531 0 1 6 31.9108 0.0123 0 1 8 17.2129 0.0197 0 1 10 1.8694 -0.0242 0 1 12 -5.2582 0.0308 0 1 14 -7.1491 -0.0434 0 1 16 -5.1891 0.0585 0 1 18 -3.7861 -0.0527 0 1 20 -2.9514 0.0751 0 1 22 -2.3356 -0.0780 0 2 2 -36.8201 -0.3606 0 2 4 -17.8167 0.2457 0 2 6 -1.1595 -0.2618 0 2 8 8.1801 0.2673 0 2 10 8.1275 -0.2447 0 2 12 6.4041 0.2208 0 2 14 5.2600 -0.2157 0 2 16 2.8679 0.2015 0 2 18 1.4473 -0.1967 0 2 20 -0.3635 0.1783 0 2 22 -0.7168 -0.1238 0 3 2 -10.4796 -0.1118 0 3 4 -13.1785 0.0377 0 3 6 -13.3540 0.0262 0 3 8 -9.2571 -0.0499 0 3 10 -4.0132 0.0617 0 3 12 -1.1744 -0.0837 0 3 14 0.9408 0.1044 0 3 16 0.4953 -0.1089 0 3 18 0.6000 0.1236 0 3 20 1.4253 -0.1361 0 3 22 2.1300 0.1889 0 4 0 11.5709 -0.3438 0 4 2 8.3342 0.4382 0 4 4 6.2771 -0.4248 0 4 6 6.0278 0.3899 0 4 8 5.9605 -0.4035 0 4 10 5.5815 0.3792 0 4 12 1.8758 -0.3523 0 4 14 -1.8723 0.3353 0 4 16 -2.7560 -0.3203 0 4 18 -3.4021 0.3098 0 4 20 -2.6693 -0.2650 0 4 22 -1.3171 0.2166 0 5 2 -3.7803 0.0548 0 5 4 -6.6801 -0.0178 0 5 6 -3.3664 -0.0489 0 5 8 1.6448 0.0782 0 5 10 5.3376 -0.0900 0 5 12 5.8081 0.1213 0 5 14 3.1382 -0.1500 0 5 16 2.0776 0.1532 0 5 18 1.5015 -0.1691 0 5 20 0.5285 0.2191 0 5 22 -0.7869 -0.2790 0 6 0 5.5704 0.4734 0 6 2 5.1587 -0.5070 0 6 4 0.3667 0.5172 0 6 6 -5.8347 -0.4967 0 6 8 -10.1826 0.4899 0 6 10 -9.7781 -0.4726 0 6 12 -4.3895 0.4472 0 6 14 0.6659 -0.4237 0 6 16 2.1824 0.4081 0 6 18 2.6394 -0.3865 0 6 20 2.6537 0.3357 0 6 22 1.2313 -0.2365 0 7 2 2.7118 0.0032 0 7 4 4.2016 -0.0152 0 7 6 1.9799 0.0576 0 7 8 -1.7920 -0.0952 0 7 10 -4.6236 0.1154 0 7 12 -3.9965 -0.1467 0 7 14 -1.4008 0.1654 0 7 16 -0.1952 -0.1914 0 7 18 -0.6178 0.2081 0 7 20 -0.8771 -0.2882 0 8 0 1.5253 -0.5517 0 8 2 0.5825 0.5575 0 8 4 -0.1284 -0.5573 0 8 6 -0.0348 0.5537 0 8 8 1.8400 -0.5391 0 8 10 1.9711 0.5177 0 8 12 0.3268 -0.4997 0 8 14 -1.5687 0.4757 0 8 16 -1.5298 -0.4524 0 8 18 -0.5631 0.4365 0 8 20 -1.6972 -0.3275 0 9 2 5.0604 -0.0346 0 9 4 8.3506 0.0510 0 9 6 8.4250 -0.0641 0 9 8 6.8091 0.1012 0 9 10 3.9266 -0.1357 0 9 12 0.0948 0.1571 0 9 14 -1.8956 -0.1736 0 9 16 -2.9149 0.2030 0 9 18 -1.6071 -0.2682 0 9 20 -0.2329 0.2895 0 10 0 -10.5704 0.5854 0 10 2 -8.5878 -0.5738 0 10 4 -3.1043 0.5704 0 10 6 2.8358 -0.5651 0 10 8 4.8798 0.5456 0 10 10 5.5674 -0.5290 0 10 12 3.8519 0.5066 0 10 14 2.8002 -0.4933 0 10 16 1.1278 0.4549 0 10 18 -1.6571 -0.4091 0 10 20 0.1780 0.3311 0 11 2 -5.8232 0.0504 0 11 4 -10.2856 -0.0694 0 11 6 -10.2700 0.0735 0 11 8 -8.4824 -0.1021 0 11 10 -4.6707 0.1491 0 11 12 -0.3640 -0.1554 0 11 14 0.9102 0.1814 0 11 16 2.6361 -0.2262 0 11 18 1.5812 0.2622 0 12 0 8.8011 -0.5757 0 12 2 7.9351 0.5623 0 12 4 3.9845 -0.5574 0 12 6 -0.9815 0.5440 0 12 8 -3.3794 -0.5197 0 12 10 -5.3180 0.5047 0 12 12 -3.9287 -0.4962 0 12 14 -3.4176 0.4550 0 12 16 -1.8960 -0.4291 0 12 18 1.7631 0.2965 0 13 2 1.6566 -0.0543 0 13 4 3.3531 0.0685 0 13 6 3.0498 -0.0799 0 13 8 3.9354 0.1094 0 13 10 3.7060 -0.1411 0 13 12 2.3924 0.1635 0 13 14 2.4841 -0.1974 0 13 16 0.5751 0.2221 0 13 18 0.9574 -0.2495 0 14 0 -2.6874 0.5235 0 14 2 -2.6836 -0.5269 0 14 4 -1.3185 0.5217 0 14 6 0.0131 -0.4984 0 14 8 -0.2229 0.4697 0 14 10 0.8906 -0.4604 0 14 12 0.6747 0.4573 0 14 14 1.8940 -0.3985 0 14 16 1.7411 0.3169 0 15 2 0.1890 0.0457 0 15 4 0.9618 -0.0587 0 15 6 2.7016 0.0833 0 15 8 1.5589 -0.1127 0 15 10 -0.1270 0.1285 0 15 12 -0.8128 -0.1800 0 15 14 -1.3921 0.2019 0 16 0 -0.9493 -0.4497 0 16 2 -0.7655 0.4657 0 16 4 -0.7748 -0.4708 0 16 6 -0.0529 0.4321 0 16 8 1.6779 -0.4068 0 16 10 1.5208 0.4057 0 16 12 1.0214 -0.3661 0 16 14 -0.2073 0.3751 0 17 2 0.3221 -0.0283 0 17 4 -0.4973 0.0546 0 17 6 -2.2518 -0.0808 0 17 8 -2.0090 0.1047 0 17 10 -1.0826 -0.1390 0 17 12 -1.2271 0.1657 0 18 0 1.2623 0.3813 0 18 2 0.9076 -0.3822 0 18 4 0.3642 0.3994 0 18 6 -0.1817 -0.3684 0 18 8 -0.8528 0.3365 0 18 10 -0.2450 -0.2971 0 19 2 -1.0425 0.0188 0 19 4 -1.2263 -0.0487 0 19 6 -0.2594 0.0724 0 19 8 0.2540 -0.1144 0 20 0 0.6735 -0.3152 0 20 2 0.8188 0.3008 0 20 4 0.5098 -0.2903 1 0 2 -27.3084 -0.2097 1 0 4 -37.0179 0.0688 1 0 6 -32.7721 -0.0594 1 0 8 -17.6665 0.0146 1 0 10 -1.8680 0.0176 1 0 12 5.4435 -0.0094 1 0 14 7.3831 0.0031 1 0 16 5.3813 -0.0270 1 0 18 3.6696 0.0180 1 0 20 2.5515 -0.0366 1 0 22 1.7603 0.0613 1 1 1 -5.1813 0.0173 1 1 2 44.6493 0.5650 1 1 3 -2.7787 0.0135 1 1 4 21.0419 -0.1637 1 1 5 -0.1264 -0.0169 1 1 6 -0.0478 0.2166 1 1 7 1.2906 -0.0045 1 1 8 -11.9262 -0.2558 1 1 9 1.5588 0.0097 1 1 10 -11.9024 0.2221 1 1 11 1.1152 -0.0019 1 1 12 -8.7176 -0.2038 1 1 13 0.1799 0.0154 1 1 14 -6.1301 0.2109 1 1 15 -0.4288 -0.0059 1 1 16 -2.4933 -0.1791 1 1 17 -0.5306 0.0096 1 1 18 -0.2123 0.1903 1 1 19 -0.5870 0.0457 1 1 20 1.7330 -0.1622 1 1 21 -0.4441 0.0346 1 1 22 1.6541 0.1541 1 1 23 -0.2848 0.0133 1 2 1 -3.4434 0.0347 1 2 2 18.6172 0.1420 1 2 3 -7.6755 0.0157 1 2 4 24.6812 -0.0803 1 2 5 -7.4284 0.0077 1 2 6 22.5985 -0.0024 1 2 7 -4.4182 -0.0042 1 2 8 13.2063 -0.0018 1 2 9 -1.3131 0.0081 1 2 10 2.9692 -0.0640 1 2 11 1.2349 -0.0104 1 2 12 -1.7894 0.0547 1 2 13 2.1680 0.0077 1 2 14 -3.6437 -0.0489 1 2 15 1.6950 0.0054 1 2 16 -2.3897 0.0909 1 2 17 0.9570 -0.0225 1 2 18 -1.7149 -0.0686 1 2 19 0.0914 -0.0018 1 2 20 -1.8925 0.1040 1 2 21 -1.0325 0.0241 1 2 22 -2.0775 -0.1418 1 2 23 -1.3035 -0.0167 1 3 0 -27.3812 0.0181 1 3 1 8.6344 0.0004 1 3 2 -20.8008 -0.4655 1 3 3 3.9471 0.0190 1 3 4 -11.0636 0.4127 1 3 5 -0.9102 0.0307 1 3 6 -3.5105 -0.3126 1 3 7 -3.2781 -0.0139 1 3 8 0.6674 0.3926 1 3 9 -3.8362 -0.0216 1 3 10 0.6851 -0.3454 1 3 11 -3.0847 0.0041 1 3 12 1.7558 0.3286 1 3 13 -0.9380 0.0065 1 3 14 3.2749 -0.3247 1 3 15 0.5301 0.0130 1 3 16 2.7130 0.3068 1 3 17 0.7912 -0.0047 1 3 18 2.6835 -0.2961 1 3 19 0.9385 -0.0278 1 3 20 1.7192 0.2183 1 3 21 0.6768 -0.0291 1 3 22 0.8408 -0.3011 1 3 23 0.3806 -0.0194 1 4 1 3.6432 -0.0150 1 4 2 -2.2109 -0.0591 1 4 3 7.7802 0.0046 1 4 4 -1.4642 0.0482 1 4 5 7.2124 0.0148 1 4 6 -3.1327 0.0195 1 4 7 4.1605 0.0073 1 4 8 -4.3483 -0.0366 1 4 9 1.3402 -0.0050 1 4 10 -4.5385 0.0907 1 4 11 -1.5704 0.0019 1 4 12 -4.1939 -0.0821 1 4 13 -2.6732 -0.0154 1 4 14 -2.1353 0.1057 1 4 15 -2.1740 -0.0047 1 4 16 -1.8797 -0.1233 1 4 17 -1.5402 0.0053 1 4 18 -1.2721 0.1294 1 4 19 -0.8067 0.0005 1 4 20 0.2748 -0.1540 1 4 21 0.5217 -0.0099 1 4 22 1.6402 0.2352 1 5 0 0.0508 -0.2591 1 5 1 -2.2682 -0.0084 1 5 2 -0.7305 0.4761 1 5 3 0.4078 -0.0147 1 5 4 1.7990 -0.4971 1 5 5 2.2750 -0.0131 1 5 6 6.0733 0.4317 1 5 7 2.4993 0.0141 1 5 8 8.9384 -0.4670 1 5 9 3.0511 0.0037 1 5 10 8.6222 0.4336 1 5 11 3.1994 -0.0060 1 5 12 3.7231 -0.4229 1 5 13 1.3796 -0.0050 1 5 14 -1.0577 0.4024 1 5 15 0.0230 0.0031 1 5 16 -2.4014 -0.4115 1 5 17 -0.1602 -0.0041 1 5 18 -3.1953 0.3482 1 5 19 -0.1690 -0.0220 1 5 20 -2.8639 -0.2978 1 5 21 0.0289 -0.0146 1 5 22 -1.3234 0.3237 1 6 1 -1.1975 -0.0238 1 6 2 -4.1670 -0.0012 1 6 3 -1.7609 -0.0143 1 6 4 -7.0980 0.0293 1 6 5 -0.7784 -0.0044 1 6 6 -4.7169 -0.0119 1 6 7 0.0105 0.0059 1 6 8 0.2076 0.0682 1 6 9 -0.2991 -0.0140 1 6 10 4.3905 -0.1130 1 6 11 0.6803 -0.0176 1 6 12 5.1928 0.1029 1 6 13 0.7320 0.0102 1 6 14 2.9445 -0.1386 1 6 15 0.3320 0.0109 1 6 16 2.0237 0.1483 1 6 17 0.3367 0.0203 1 6 18 1.7968 -0.1722 1 6 19 0.5413 0.0063 1 6 20 0.8617 0.2166 1 6 21 0.1065 0.0007 1 6 22 -0.8528 -0.2916 1 7 0 2.3325 0.3382 1 7 1 -4.2891 -0.0245 1 7 2 2.4889 -0.5618 1 7 3 -3.8461 -0.0188 1 7 4 0.5394 0.4961 1 7 5 -1.6088 -0.0081 1 7 6 -2.7035 -0.5123 1 7 7 0.9144 0.0002 1 7 8 -5.9440 0.5036 1 7 9 0.5002 0.0137 1 7 10 -5.8826 -0.4833 1 7 11 -0.8296 0.0019 1 7 12 -2.2582 0.4703 1 7 13 -0.2299 0.0018 1 7 14 1.3947 -0.4486 1 7 15 0.2311 -0.0080 1 7 16 2.1420 0.4661 1 7 17 0.1077 0.0073 1 7 18 1.9752 -0.3778 1 7 19 -0.3638 0.0359 1 7 20 2.3277 0.3341 1 7 21 -0.5165 0.0227 1 8 1 -0.7888 0.0211 1 8 2 -1.9056 0.0509 1 8 3 -3.0238 -0.0051 1 8 4 -2.7360 -0.0654 1 8 5 -4.4269 -0.0138 1 8 6 -2.9112 0.0450 1 8 7 -3.8752 -0.0127 1 8 8 -3.3055 -0.0754 1 8 9 -1.4556 0.0160 1 8 10 -3.1013 0.1164 1 8 11 -0.5764 0.0106 1 8 12 -1.2739 -0.1410 1 8 13 0.9638 -0.0092 1 8 14 0.4807 0.1401 1 8 15 1.6200 0.0001 1 8 16 1.0253 -0.1558 1 8 17 1.5027 -0.0051 1 8 18 0.0858 0.2327 1 8 19 0.8539 0.0132 1 8 20 -0.2385 -0.2235 1 8 21 0.4646 0.0169 1 9 0 7.8873 -0.3924 1 9 1 4.3374 0.0156 1 9 2 6.1405 0.5766 1 9 3 3.0507 0.0075 1 9 4 1.9283 -0.5184 1 9 5 -0.0117 0.0066 1 9 6 -1.9825 0.5223 1 9 7 -2.9651 -0.0001 1 9 8 -2.5033 -0.5129 1 9 9 -2.4637 -0.0037 1 9 10 -2.6195 0.4984 1 9 11 -0.9472 0.0025 1 9 12 -2.2111 -0.4706 1 9 13 -1.0043 -0.0082 1 9 14 -2.5140 0.4736 1 9 15 -0.8765 -0.0015 1 9 16 -1.7042 -0.4517 1 9 17 -0.7279 -0.0018 1 9 18 -0.0056 0.3903 1 9 19 0.2032 -0.0173 1 9 20 -1.3504 -0.3071 1 10 1 0.5833 0.0050 1 10 2 6.4053 -0.0889 1 10 3 2.2782 0.0130 1 10 4 10.4601 0.0694 1 10 5 3.4066 0.0103 1 10 6 9.6194 -0.0746 1 10 7 3.5532 0.0072 1 10 8 7.0668 0.0955 1 10 9 2.2370 -0.0011 1 10 10 3.0699 -0.1026 1 10 11 1.8379 0.0004 1 10 12 -1.0699 0.1682 1 10 13 -0.1927 -0.0026 1 10 14 -2.3194 -0.1436 1 10 15 -0.9354 -0.0110 1 10 16 -3.1540 0.1628 1 10 17 -1.3022 0.0037 1 10 18 -1.8127 -0.2559 1 10 19 -1.2048 -0.0018 1 10 20 -0.4807 0.2243 1 11 0 -10.4547 0.4071 1 11 1 -0.4935 0.0095 1 11 2 -9.1171 -0.5644 1 11 3 -0.1617 0.0079 1 11 4 -4.0674 0.5169 1 11 5 1.0749 -0.0046 1 11 6 1.8092 -0.5064 1 11 7 2.3060 -0.0016 1 11 8 4.4109 0.4905 1 11 9 1.2012 0.0012 1 11 10 5.8457 -0.4822 1 11 11 0.1596 0.0021 1 11 12 4.1137 0.4461 1 11 13 0.4993 -0.0004 1 11 14 3.2794 -0.4608 1 11 15 0.4036 -0.0086 1 11 16 1.6920 0.3993 1 11 17 0.6332 -0.0144 1 11 18 -1.5451 -0.3320 1 11 19 -0.4500 0.0050 1 12 1 0.4488 -0.0136 1 12 2 -3.6216 0.0941 1 12 3 0.6586 -0.0073 1 12 4 -6.5635 -0.0708 1 12 5 0.5110 -0.0098 1 12 6 -6.1665 0.0865 1 12 7 -0.4879 -0.0068 1 12 8 -5.8648 -0.1078 1 12 9 -1.1852 -0.0133 1 12 10 -3.8409 0.1045 1 12 11 -2.3560 0.0025 1 12 12 -0.9867 -0.1697 1 12 13 -0.9131 0.0204 1 12 14 -0.4688 0.1581 1 12 15 -0.6804 0.0174 1 12 16 1.2480 -0.1760 1 12 17 -0.1678 -0.0084 1 12 18 0.5661 0.2262 1 13 0 4.9789 -0.3727 1 13 1 -0.7675 -0.0216 1 13 2 4.8802 0.5376 1 13 3 -0.6961 -0.0075 1 13 4 2.6086 -0.4956 1 13 5 -0.9914 0.0036 1 13 6 -0.2004 0.4582 1 13 7 -1.1880 -0.0002 1 13 8 -1.2242 -0.4572 1 13 9 0.1820 -0.0013 1 13 10 -2.8642 0.4308 1 13 11 0.8988 -0.0041 1 13 12 -2.1155 -0.4315 1 13 13 0.5398 0.0016 1 13 14 -2.6626 0.3735 1 13 15 0.8180 -0.0037 1 13 16 -1.9694 -0.3491 1 13 17 0.3304 0.0087 1 13 18 1.0794 0.2294 1 14 1 -0.6841 0.0085 1 14 2 0.4549 -0.0701 1 14 3 -1.4419 -0.0075 1 14 4 0.6082 0.0677 1 14 5 -1.8272 -0.0050 1 14 6 -0.5670 -0.0992 1 14 7 -0.8543 -0.0114 1 14 8 0.8710 0.0957 1 14 9 0.2343 0.0179 1 14 10 2.0038 -0.1173 1 14 11 1.6765 0.0170 1 14 12 1.9435 0.1748 1 14 13 0.4597 0.0031 1 14 14 2.4362 -0.1588 1 14 15 0.7193 -0.0096 1 14 16 1.0444 0.1776 1 14 17 0.6381 -0.0073 1 15 0 -0.2628 0.3078 1 15 1 0.0016 0.0301 1 15 2 -0.4306 -0.4934 1 15 3 0.0689 0.0167 1 15 4 0.1765 0.4581 1 15 5 0.5800 0.0053 1 15 6 0.2034 -0.3885 1 15 7 1.0230 -0.0057 1 15 8 -1.0968 0.4026 1 15 9 0.0274 -0.0176 1 15 10 -0.7575 -0.3864 1 15 11 -0.6606 -0.0129 1 15 12 -0.7972 0.3596 1 15 13 -0.6891 0.0014 1 15 14 0.5592 -0.3237 1 15 15 -1.4211 0.0278 1 16 1 0.5795 -0.0143 1 16 2 -0.0860 0.0481 1 16 3 1.0836 0.0066 1 16 4 1.0029 -0.0708 1 16 5 1.2601 0.0109 1 16 6 2.9874 0.0939 1 16 7 0.3813 0.0254 1 16 8 2.1333 -0.0841 1 16 9 -0.2425 -0.0068 1 16 10 0.6066 0.1374 1 16 11 -1.2148 -0.0211 1 16 12 0.1735 -0.1619 1 16 13 0.0365 -0.0153 1 16 14 0.1694 0.1461 1 17 0 -1.0638 -0.2471 1 17 1 -0.8809 -0.0249 1 17 2 -0.8740 0.4309 1 17 3 -0.6697 -0.0103 1 17 4 -0.6981 -0.3953 1 17 5 -0.9445 -0.0009 1 17 6 -0.0390 0.3342 1 17 7 -1.4299 0.0015 1 17 8 1.1855 -0.2996 1 17 9 -0.6176 0.0056 1 17 10 0.9487 0.3703 1 17 11 0.2609 0.0096 1 17 12 0.3313 -0.2181 1 17 13 0.4044 0.0086 1 18 1 -0.4835 0.0055 1 18 2 0.5835 -0.0378 1 18 3 -0.7212 0.0055 1 18 4 0.0063 0.0729 1 18 5 -0.5356 0.0204 1 18 6 -1.2972 -0.0827 1 18 7 0.3288 0.0055 1 18 8 -1.1745 0.0889 1 18 9 0.5422 0.0019 1 18 10 -0.5573 -0.1374 1 18 11 1.3805 -0.0058 1 19 0 -0.1116 0.2246 1 19 1 1.2495 0.0166 1 19 2 -0.2297 -0.3228 1 19 3 0.9855 -0.0077 1 19 4 -0.2281 0.3332 1 19 5 1.1219 -0.0152 1 19 6 0.0986 -0.3103 1 19 7 1.5748 0.0061 1 19 8 0.2637 0.1344 1 20 1 0.1328 0.0150 1 20 2 -0.8830 0.0334 1 20 3 -0.0951 -0.0047 1 20 4 -0.9645 -0.0567 1 20 5 -0.4315 -0.0296 2 0 0 -49.4448 -0.7289 2 0 2 -38.7636 -0.6735 2 0 4 -18.7566 0.1116 2 0 6 -1.1343 -0.1879 2 0 8 9.1446 0.2234 2 0 10 9.5795 -0.2031 2 0 12 7.4268 0.1968 2 0 14 5.5530 -0.1918 2 0 16 2.0697 0.1640 2 0 18 -0.0113 -0.1655 2 0 20 -1.3026 0.1831 2 0 22 -1.2967 -0.1355 2 1 1 3.3239 -0.0189 2 1 2 -20.2118 -0.1893 2 1 3 7.4071 -0.0069 2 1 4 -27.2429 0.0926 2 1 5 7.2584 -0.0092 2 1 6 -24.4650 -0.0438 2 1 7 4.4404 0.0079 2 1 8 -14.1206 0.0213 2 1 9 1.4560 -0.0013 2 1 10 -2.8492 0.0436 2 1 11 -0.9913 0.0151 2 1 12 2.3118 -0.0321 2 1 13 -1.9820 0.0048 2 1 14 4.2755 0.0145 2 1 15 -1.6126 0.0027 2 1 16 2.9775 -0.0456 2 1 17 -0.9277 0.0188 2 1 18 1.6192 0.0352 2 1 19 -0.1052 -0.0068 2 1 20 1.1029 -0.0692 2 1 21 0.9687 -0.0299 2 1 22 0.8576 0.1028 2 1 23 1.1415 -0.0004 2 2 0 35.8039 0.3237 2 2 1 -14.1697 0.0165 2 2 2 27.7351 0.5159 2 2 3 -7.0069 0.0023 2 2 4 13.6233 -0.3665 2 2 5 0.7505 -0.0055 2 2 6 1.9167 0.2638 2 2 7 5.0073 0.0206 2 2 8 -4.7503 -0.3423 2 2 9 6.0314 0.0204 2 2 10 -4.8198 0.3223 2 2 11 4.8500 0.0025 2 2 12 -4.2835 -0.2981 2 2 13 1.7739 0.0103 2 2 14 -4.2177 0.3027 2 2 15 -0.5500 -0.0122 2 2 16 -2.3038 -0.2792 2 2 17 -1.3143 -0.0152 2 2 18 -1.5464 0.2643 2 2 19 -1.9590 -0.0016 2 2 20 -0.7718 -0.2206 2 2 21 -1.7563 -0.0090 2 2 22 -0.3076 0.2981 2 3 1 -6.6229 0.0106 2 3 2 9.0793 0.0532 2 3 3 -14.3823 -0.0011 2 3 4 11.1266 -0.1064 2 3 5 -13.7568 -0.0112 2 3 6 10.5181 -0.0012 2 3 7 -8.2120 -0.0116 2 3 8 7.3562 0.0067 2 3 9 -2.6373 0.0106 2 3 10 3.6045 -0.0609 2 3 11 2.5050 0.0067 2 3 12 2.2181 0.0617 2 3 13 4.6314 0.0081 2 3 14 0.7041 -0.0526 2 3 15 3.8611 -0.0131 2 3 16 1.1856 0.0819 2 3 17 2.6047 -0.0220 2 3 18 1.0307 -0.0832 2 3 19 1.1179 -0.0057 2 3 20 -0.5539 0.0992 2 3 21 -1.2699 0.0116 2 3 22 -1.7999 -0.1678 2 4 0 -10.3171 0.1254 2 4 1 10.8081 0.0009 2 4 2 -7.3791 -0.3554 2 4 3 3.6370 0.0116 2 4 4 -4.4431 0.5066 2 4 5 -3.1090 0.0033 2 4 6 -3.7809 -0.3550 2 4 7 -6.1804 -0.0242 2 4 8 -3.8000 0.4052 2 4 9 -7.4100 -0.0065 2 4 10 -3.9629 -0.4002 2 4 11 -6.7889 0.0122 2 4 12 -1.1902 0.3806 2 4 13 -3.0082 0.0071 2 4 14 1.9313 -0.3726 2 4 15 -0.1301 -0.0020 2 4 16 2.2421 0.3796 2 4 17 0.6059 -0.0027 2 4 18 2.9904 -0.3068 2 4 19 1.3410 0.0031 2 4 20 2.7475 0.2690 2 4 21 1.2810 -0.0073 2 4 22 1.5119 -0.3743 2 5 1 4.0806 0.0153 2 5 2 0.9250 0.0316 2 5 3 7.8051 0.0133 2 5 4 3.1893 0.0089 2 5 5 6.5424 0.0104 2 5 6 2.3504 -0.0251 2 5 7 3.5006 -0.0008 2 5 8 -0.6995 -0.0491 2 5 9 1.5495 -0.0009 2 5 10 -3.5456 0.0844 2 5 11 -1.8771 -0.0002 2 5 12 -4.9533 -0.0631 2 5 13 -3.1820 -0.0082 2 5 14 -3.4990 0.0933 2 5 15 -2.5571 0.0072 2 5 16 -3.2479 -0.1025 2 5 17 -2.1185 -0.0017 2 5 18 -2.5564 0.1155 2 5 19 -1.7812 0.0010 2 5 20 -0.2283 -0.1402 2 5 21 -0.0596 -0.0039 2 5 22 1.7251 0.2096 2 6 0 -0.7272 -0.2477 2 6 1 1.7706 0.0078 2 6 2 -1.1263 0.4487 2 6 3 3.5751 0.0018 2 6 4 0.2267 -0.4523 2 6 5 3.0083 0.0031 2 6 6 3.4541 0.4520 2 6 7 1.0940 0.0024 2 6 8 6.2313 -0.4314 2 6 9 2.0726 -0.0154 2 6 10 6.2253 0.4362 2 6 11 3.6199 -0.0100 2 6 12 2.3869 -0.4212 2 6 13 1.7697 -0.0027 2 6 14 -1.5769 0.4109 2 6 15 0.4294 0.0201 2 6 16 -2.2597 -0.4350 2 6 17 0.5704 0.0161 2 6 18 -2.6662 0.3179 2 6 19 0.6206 -0.0034 2 6 20 -2.4754 -0.3163 2 6 21 0.5053 0.0170 2 6 22 -0.9789 0.3222 2 7 1 0.2865 -0.0084 2 7 2 0.0757 -0.0725 2 7 3 2.7909 0.0056 2 7 4 -1.1404 0.0736 2 7 5 4.7594 0.0074 2 7 6 -1.5667 -0.0004 2 7 7 4.1265 0.0035 2 7 8 0.3182 0.0434 2 7 9 0.7665 -0.0198 2 7 10 2.2902 -0.1080 2 7 11 0.3556 -0.0087 2 7 12 2.7176 0.0824 2 7 13 -0.8454 0.0110 2 7 14 1.5730 -0.0992 2 7 15 -1.4988 0.0003 2 7 16 1.6222 0.1138 2 7 17 -1.0806 0.0065 2 7 18 1.8374 -0.1462 2 7 19 0.0294 -0.0110 2 7 20 0.3457 0.1636 2 7 21 0.0503 -0.0072 2 8 0 -5.4265 0.2888 2 8 1 -7.8328 -0.0104 2 8 2 -4.2585 -0.5004 2 8 3 -5.9211 -0.0015 2 8 4 -1.5331 0.4429 2 8 5 -0.7230 -0.0001 2 8 6 0.0654 -0.4566 2 8 7 4.3386 0.0076 2 8 8 -0.5464 0.4489 2 8 9 3.7157 0.0084 2 8 10 -0.5432 -0.4356 2 8 11 1.0527 -0.0020 2 8 12 0.6574 0.4226 2 8 13 1.1304 0.0054 2 8 14 2.6149 -0.4187 2 8 15 0.7358 -0.0124 2 8 16 2.6083 0.4296 2 8 17 -0.1013 -0.0193 2 8 18 2.0170 -0.3266 2 8 19 -1.3104 -0.0101 2 8 20 2.3605 0.2985 2 8 21 -1.1467 -0.0306 2 9 1 -1.5876 -0.0117 2 9 2 -5.3126 0.1141 2 9 3 -5.6791 -0.0088 2 9 4 -7.4594 -0.0748 2 9 5 -7.7470 0.0035 2 9 6 -5.2861 0.0616 2 9 7 -6.8469 0.0113 2 9 8 -3.2999 -0.0518 2 9 9 -2.8392 0.0184 2 9 10 -0.9426 0.0851 2 9 11 -1.2570 -0.0025 2 9 12 1.2956 -0.1277 2 9 13 1.8211 -0.0174 2 9 14 1.8228 0.0920 2 9 15 2.7147 -0.0091 2 9 16 1.3818 -0.1093 2 9 17 2.6390 -0.0106 2 9 18 0.1954 0.1769 2 9 19 1.6928 0.0054 2 9 20 0.4316 -0.1484 2 10 0 10.1846 -0.3242 2 10 1 3.8448 -0.0014 2 10 2 8.8499 0.4797 2 10 3 2.6690 -0.0008 2 10 4 3.6003 -0.4527 2 10 5 -0.7631 0.0070 2 10 6 -1.6852 0.4307 2 10 7 -4.1965 0.0039 2 10 8 -3.5557 -0.4355 2 10 9 -3.1795 0.0071 2 10 10 -4.2632 0.4142 2 10 11 -1.4332 0.0041 2 10 12 -3.0301 -0.3867 2 10 13 -1.8808 -0.0055 2 10 14 -3.0733 0.4202 2 10 15 -1.3312 0.0052 2 10 16 -2.2737 -0.3492 2 10 17 -0.9201 0.0184 2 10 18 -0.3129 0.3288 2 10 19 0.9873 0.0053 2 10 20 -1.1899 -0.2468 2 11 1 -0.1048 0.0121 2 11 2 4.8484 -0.1274 2 11 3 0.8972 -0.0018 2 11 4 7.5864 0.0730 2 11 5 1.5974 -0.0081 2 11 6 5.7048 -0.0727 2 11 7 2.5280 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-0.0183 8 10 6 -1.4423 -0.0215 8 10 7 1.0950 0.0045 8 10 8 -2.0885 -0.0265 8 10 9 3.0220 0.0159 8 10 10 -1.2648 0.0682 8 10 11 2.4690 0.0180 8 10 12 -0.5340 -0.0512 8 10 13 2.0274 -0.0017 8 10 14 0.8466 0.0005 8 11 1 1.1242 -0.0054 8 11 2 1.9020 -0.0670 8 11 3 2.9086 -0.0002 8 11 4 3.0041 0.0291 8 11 5 3.4507 -0.0083 8 11 6 4.5567 0.0174 8 11 7 -0.3962 -0.0047 8 11 8 0.6232 0.0243 8 11 9 1.0501 0.0021 8 11 10 -0.7096 -0.1330 8 11 11 1.8084 0.0075 8 11 12 -1.3694 0.0458 8 11 13 1.9089 0.0281 8 12 0 -2.0481 0.0880 8 12 1 -3.5475 -0.0164 8 12 2 -0.4739 -0.0409 8 12 3 -3.5860 -0.0071 8 12 4 -1.8193 0.0167 8 12 5 -1.2151 0.0138 8 12 6 0.2769 -0.0454 8 12 7 -1.2627 0.0097 8 12 8 1.5834 0.0443 8 12 9 -3.3432 0.0032 8 12 10 1.4275 -0.0557 8 12 11 -2.8084 -0.0068 8 12 12 1.1042 0.1468 8 13 1 -1.2235 0.0117 8 13 2 0.2123 0.0632 8 13 3 -3.0270 -0.0033 8 13 4 0.1324 -0.0585 8 13 5 -3.7262 -0.0161 8 13 6 -1.5199 0.0413 8 13 7 0.1123 -0.0327 8 13 8 0.9384 -0.0792 8 13 9 -0.3005 -0.0246 8 13 10 0.8503 0.0695 8 14 0 -0.2139 -0.1384 8 14 1 1.2090 0.0010 8 14 2 -0.9704 0.1299 8 14 3 1.8481 0.0115 8 14 4 1.5507 -0.0528 8 14 5 1.2607 -0.0019 8 14 6 1.4455 0.1050 8 14 7 0.9729 -0.0058 8 14 8 1.2429 -0.0121 8 15 1 0.7704 0.0161 8 15 2 -1.8671 -0.0460 8 15 3 1.1110 0.0119 8 15 4 -2.3448 0.0743 8 15 5 1.8205 0.0193 8 15 6 -0.6353 -0.1046 8 16 0 -0.1674 0.2038 9 0 2 2.3794 -0.1009 9 0 4 3.7909 0.0135 9 0 6 4.5505 -0.0274 9 0 8 6.4472 -0.0183 9 0 10 1.6497 0.0302 9 0 12 -0.8271 -0.0208 9 0 14 -2.3183 0.0223 9 0 16 -3.5550 -0.0544 9 1 0 -1.9869 0.2320 9 1 1 -0.5386 -0.0036 9 1 2 -1.7102 0.3761 9 1 3 -0.5937 0.0148 9 1 4 0.1892 -0.2221 9 1 5 -1.7982 0.0078 9 1 6 0.7628 0.2124 9 1 7 -1.5528 -0.0173 9 1 8 2.7625 -0.2042 9 1 9 -0.0125 -0.0178 9 1 10 3.7728 0.2755 9 1 11 0.4635 -0.0337 9 1 12 0.7301 -0.2291 9 1 13 0.4419 -0.0164 9 1 14 0.9384 0.1265 9 1 15 0.1365 0.0002 9 1 16 -3.0683 -0.2755 9 2 1 -0.8362 0.0131 9 2 2 -0.0926 0.0282 9 2 3 -0.0585 -0.0120 9 2 4 0.1161 -0.0730 9 2 5 0.4567 0.0070 9 2 6 -0.1228 0.0134 9 2 7 -0.1921 0.0050 9 2 8 -2.2817 -0.0217 9 2 9 0.6933 -0.0057 9 2 10 0.4975 -0.0315 9 2 11 2.1649 -0.0206 9 2 12 0.9828 0.0054 9 2 13 1.6508 -0.0144 9 2 14 1.0116 -0.0287 9 2 15 1.7132 -0.0031 9 2 16 1.6831 0.0631 9 3 0 -2.8771 0.1285 9 3 1 0.7267 0.0003 9 3 2 -2.5701 -0.0608 9 3 3 0.0592 -0.0001 9 3 4 -1.9776 0.2766 9 3 5 2.1916 0.0010 9 3 6 -0.0291 -0.1588 9 3 7 1.9522 -0.0015 9 3 8 0.9568 0.1452 9 3 9 -0.6579 -0.0070 9 3 10 1.6276 -0.2650 9 3 11 -0.8310 0.0136 9 3 12 3.7026 0.1908 9 3 13 -0.6161 0.0179 9 3 14 1.8039 0.0005 9 3 15 -0.7035 0.0230 9 3 16 2.9229 0.4345 9 4 1 1.5385 -0.0087 9 4 2 -3.2800 0.0549 9 4 3 0.5599 0.0104 9 4 4 -5.6589 0.0652 9 4 5 -1.0502 0.0130 9 4 6 -5.6417 -0.0408 9 4 7 -1.3596 -0.0034 9 4 8 -3.0384 0.0006 9 4 9 -2.2603 -0.0232 9 4 10 -2.3325 -0.0193 9 4 11 -3.1565 -0.0124 9 4 12 -0.3467 -0.0258 9 4 13 -0.6752 -0.0072 9 4 14 1.0194 -0.0366 9 4 15 -0.1587 0.0183 9 5 0 6.1976 -0.1705 9 5 1 -0.8851 0.0118 9 5 2 5.5470 0.0547 9 5 3 0.7887 -0.0107 9 5 4 2.5792 -0.1577 9 5 5 -0.1189 -0.0198 9 5 6 -0.8346 0.1123 9 5 7 -0.0933 0.0081 9 5 8 -3.5257 -0.1235 9 5 9 1.7352 0.0268 9 5 10 -4.5635 0.1631 9 5 11 1.2277 0.0188 9 5 12 -4.8191 -0.0559 9 5 13 0.7459 0.0090 9 5 14 -2.2197 0.0654 9 5 15 1.6661 -0.0118 9 6 1 -1.5020 0.0002 9 6 2 3.9765 -0.0201 9 6 3 -1.1538 -0.0039 9 6 4 6.5206 0.0208 9 6 5 0.1441 -0.0195 9 6 6 5.7070 0.0532 9 6 7 0.9946 -0.0008 9 6 8 3.4029 -0.0086 9 6 9 0.5242 0.0280 9 6 10 1.0567 0.0061 9 6 11 0.9233 0.0223 9 6 12 -0.5295 -0.0531 9 6 13 -1.3557 0.0283 9 6 14 -0.8619 0.0428 9 6 15 -1.0223 0.0085 9 7 0 -6.2087 0.0779 9 7 1 1.2781 -0.0196 9 7 2 -5.8899 -0.1024 9 7 3 0.1769 0.0058 9 7 4 -2.2124 0.0524 9 7 5 -0.3234 0.0274 9 7 6 0.3417 -0.0583 9 7 7 -0.1199 0.0074 9 7 8 2.5063 0.0971 9 7 9 -1.3357 -0.0106 9 7 10 2.9632 -0.0223 9 7 11 -1.7128 -0.0269 9 7 12 2.2951 -0.0982 9 7 13 -1.1750 -0.0383 9 7 14 1.0889 -0.2299 9 8 1 0.8086 0.0150 9 8 2 -1.7662 -0.0276 9 8 3 1.4467 0.0015 9 8 4 -2.9747 0.0023 9 8 5 1.5657 0.0041 9 8 6 -1.7941 0.0271 9 8 7 0.6469 -0.0094 9 8 8 -1.5937 0.0333 9 8 9 2.9558 -0.0181 9 8 10 -0.1008 -0.0261 9 8 11 2.4411 -0.0041 9 8 12 -0.1922 0.1171 9 8 13 2.4446 -0.0169 9 9 0 1.7599 -0.0494 9 9 1 -0.9768 0.0167 9 9 2 2.4952 0.0116 9 9 3 -0.9677 0.0138 9 9 4 0.3279 -0.0229 9 9 5 0.6021 -0.0040 9 9 6 0.7413 0.0334 9 9 7 -0.5437 -0.0145 9 9 8 0.5040 -0.0138 9 9 9 -1.0713 -0.0218 9 9 10 0.2758 -0.0845 9 9 11 -0.0663 -0.0051 9 9 12 0.1551 0.1376 9 10 1 -0.3951 -0.0244 9 10 2 -1.3309 0.0568 9 10 3 -1.9515 -0.0077 9 10 4 -1.7461 -0.0437 9 10 5 -2.5398 0.0059 9 10 6 -2.5967 -0.0356 9 10 7 -0.3253 0.0124 9 10 8 -0.1227 -0.0012 9 10 9 -3.4271 0.0023 9 10 10 0.1120 0.1239 9 10 11 -3.7311 -0.0149 9 11 0 2.6207 -0.0648 9 11 1 0.9354 0.0072 9 11 2 1.2735 0.0543 9 11 3 1.1744 -0.0081 9 11 4 2.2128 -0.0199 9 11 5 -1.2906 -0.0132 9 11 6 -0.2827 0.0118 9 11 7 0.6380 0.0051 9 11 8 -1.6267 -0.0300 9 11 9 3.2659 0.0249 9 11 10 -1.7215 0.1209 9 12 1 0.0478 -0.0038 9 12 2 1.2366 -0.0670 9 12 3 1.5022 -0.0003 9 12 4 1.6254 0.0509 9 12 5 1.8448 0.0023 9 12 6 2.3429 -0.0197 9 12 7 -1.2894 0.0158 9 12 8 -0.2818 0.0399 9 12 9 1.5669 0.0248 9 13 0 -1.2320 0.1364 9 13 1 -0.1055 -0.0148 9 13 2 -0.5454 -0.1374 9 13 3 -0.6446 -0.0108 9 13 4 -2.6640 0.0323 9 13 5 1.2685 0.0072 9 13 6 -1.5213 -0.1228 9 13 7 -0.3707 0.0027 9 14 1 0.4855 0.0279 9 14 2 0.7736 0.0378 9 14 3 0.2555 0.0148 9 14 4 1.3396 -0.0632 10 0 0 2.0372 -0.3111 10 0 2 2.1869 -0.4170 10 0 4 -0.2998 0.1845 10 0 6 -0.5771 -0.2194 10 0 8 -2.4441 0.1936 10 0 10 -4.3213 -0.2236 10 0 12 -1.4696 0.2445 10 0 14 -1.9151 -0.1440 10 1 1 0.0566 -0.0139 10 1 2 1.7142 -0.0792 10 1 3 -0.9044 0.0132 10 1 4 2.6017 0.0602 10 1 5 -1.4388 -0.0211 10 1 6 1.7856 -0.0362 10 1 7 -0.6953 0.0017 10 1 8 3.8717 0.0088 10 1 9 -0.5508 0.0267 10 1 10 0.5158 0.0245 10 1 11 -0.9796 0.0239 10 1 12 -0.2922 -0.0453 10 1 13 -0.5039 0.0056 10 1 14 -0.7029 0.0242 10 2 0 0.3787 0.0685 10 2 1 1.5010 -0.0255 10 2 2 0.1064 0.1358 10 2 3 1.3463 0.0001 10 2 4 1.5560 -0.2174 10 2 5 -1.5276 0.0052 10 2 6 0.5792 0.1942 10 2 7 -2.8408 -0.0153 10 2 8 0.6994 -0.1318 10 2 9 -1.3588 -0.0112 10 2 10 1.3607 0.2388 10 2 11 -1.3452 -0.0261 10 2 12 -1.1849 -0.3095 10 2 13 -1.3732 -0.0047 10 2 14 0.1040 -0.1332 10 3 1 -0.5252 0.0037 10 3 2 0.0262 -0.0212 10 3 3 1.4565 -0.0195 10 3 4 0.7590 -0.1123 10 3 5 3.3446 0.0002 10 3 6 2.3521 0.0339 10 3 7 2.4840 0.0054 10 3 8 0.7676 -0.0354 10 3 9 2.1547 0.0131 10 3 10 2.1405 0.0041 10 3 11 2.5861 0.0144 10 3 12 1.0940 0.0796 10 3 13 0.3519 0.0165 10 3 14 0.0234 0.0342 10 4 0 -4.1160 0.1580 10 4 1 -0.7820 0.0149 10 4 2 -3.5813 0.0569 10 4 3 -1.9085 0.0185 10 4 4 -2.7548 0.1921 10 4 5 0.5159 0.0069 10 4 6 0.1634 -0.1240 10 4 7 2.1475 -0.0181 10 4 8 2.3954 0.1114 10 4 9 0.4411 -0.0310 10 4 10 2.8180 -0.1948 10 4 11 0.8801 -0.0099 10 4 12 3.9143 0.1936 10 4 13 1.0040 -0.0006 10 5 1 1.2938 -0.0039 10 5 2 -1.6735 0.0396 10 5 3 0.2759 0.0021 10 5 4 -3.4525 0.0288 10 5 5 -2.0423 0.0086 10 5 6 -4.6012 -0.0907 10 5 7 -2.2852 -0.0066 10 5 8 -3.1090 0.0203 10 5 9 -1.6840 -0.0311 10 5 10 -2.5021 0.0057 10 5 11 -1.9818 -0.0236 10 5 12 -1.2529 -0.0235 10 5 13 1.1391 -0.0203 10 6 0 5.6421 -0.0906 10 6 1 -2.3932 0.0045 10 6 2 4.9954 0.0152 10 6 3 -0.3436 -0.0242 10 6 4 2.2049 -0.0519 10 6 5 -0.1540 -0.0262 10 6 6 -1.1604 0.0777 10 6 7 -0.8844 0.0167 10 6 8 -3.5839 -0.1029 10 6 9 1.1266 0.0305 10 6 10 -3.2213 0.0988 10 6 11 1.3153 0.0253 10 6 12 -2.3883 0.0700 10 7 1 -1.4214 0.0004 10 7 2 1.8386 -0.0043 10 7 3 -2.3446 0.0133 10 7 4 3.4675 0.0105 10 7 5 -1.4617 -0.0035 10 7 6 3.5736 0.0574 10 7 7 -0.6851 0.0069 10 7 8 2.5220 -0.0244 10 7 9 -2.1018 0.0192 10 7 10 1.0895 -0.0299 10 7 11 -0.8992 -0.0006 10 7 12 1.0429 -0.1036 10 8 0 -3.3002 0.0681 10 8 1 3.4545 -0.0238 10 8 2 -3.2652 0.0115 10 8 3 2.1155 0.0027 10 8 4 -0.6401 -0.0084 10 8 5 -0.0269 0.0194 10 8 6 0.8367 -0.0618 10 8 7 0.5945 -0.0027 10 8 8 1.9476 0.0429 10 8 9 -0.7300 -0.0002 10 8 10 1.0491 0.0269 10 8 11 -1.8655 -0.0112 10 9 1 0.6514 0.0250 10 9 2 0.3101 -0.0194 10 9 3 2.5600 -0.0015 10 9 4 -0.1048 0.0416 10 9 5 2.8169 -0.0006 10 9 6 -0.0454 0.0137 10 9 7 1.3394 -0.0088 10 9 8 -0.9043 -0.0097 10 9 9 3.9821 -0.0026 10 9 10 -0.1125 -0.0611 10 10 0 -1.6022 0.0121 10 10 1 -0.9160 0.0200 10 10 2 -0.7059 -0.0640 10 10 3 -0.6176 0.0176 10 10 4 -1.6623 0.0414 10 10 5 2.2413 0.0042 10 10 6 -0.2138 0.0436 10 10 7 0.1378 -0.0024 10 10 8 0.3176 0.0126 10 11 1 0.4825 -0.0260 10 11 2 -1.8956 0.0521 10 11 3 -0.8852 -0.0070 10 11 4 -2.4050 -0.0477 10 11 5 -0.9616 0.0006 10 11 6 -2.3213 -0.0045 10 11 7 1.4290 0.0016 10 12 0 2.1796 -0.1442 10 12 1 -1.6959 0.0061 10 12 2 1.4452 0.0968 10 12 3 -1.3090 -0.0018 10 12 4 2.6088 -0.0486 11 0 2 -1.1910 0.1016 11 0 4 -1.9092 -0.0411 11 0 6 0.0360 0.0485 11 0 8 -2.2678 0.0075 11 0 10 -0.2087 -0.0331 11 1 0 0.4710 -0.2920 11 1 1 -1.2522 0.0254 11 1 2 1.2108 -0.2735 11 1 3 -1.2857 -0.0119 11 1 4 -0.8207 0.1307 11 1 5 0.2218 -0.0128 11 1 6 -0.0173 -0.2076 11 1 7 1.2810 0.0245 11 1 8 -0.7536 0.1292 11 1 9 0.8108 0.0102 11 1 10 -2.9763 -0.1903 11 1 11 0.9991 0.0120 11 2 1 -0.0899 -0.0015 11 2 2 1.3005 -0.0292 11 2 3 -2.0878 0.0257 11 2 4 1.6318 0.1121 11 2 5 -3.5289 -0.0120 11 2 6 -0.8423 -0.0379 11 2 7 -2.1447 -0.0022 11 2 8 0.6693 0.0531 11 2 9 -1.0795 0.0024 11 2 10 -1.0263 -0.0009 11 2 11 -1.1770 -0.0130 11 3 0 2.2578 0.0164 11 3 1 2.2777 -0.0266 11 3 2 1.6958 -0.0220 11 3 3 3.1047 -0.0049 11 3 4 2.6994 -0.1555 11 3 5 0.3168 0.0106 11 3 6 0.6465 0.1411 11 3 7 -2.2077 0.0054 11 3 8 -0.7153 -0.0956 11 3 9 -1.3047 0.0168 11 3 10 -0.1024 0.1951 11 3 11 -1.9335 0.0044 11 4 1 -0.5483 -0.0007 11 4 2 -0.9939 -0.0304 11 4 3 1.4568 -0.0149 11 4 4 -0.6684 -0.0776 11 4 5 4.0224 -0.0057 11 4 6 1.9317 0.0883 11 4 7 3.1752 -0.0057 11 4 8 1.3634 -0.0602 11 4 9 1.8245 0.0067 11 4 10 2.2222 -0.0035 11 5 0 -4.3980 0.0342 11 5 1 0.3957 0.0120 11 5 2 -3.8121 0.0485 11 5 3 -1.6993 0.0191 11 5 4 -2.8747 0.0613 11 5 5 -0.5974 0.0068 11 5 6 0.2534 -0.0667 11 5 7 1.6290 -0.0177 11 5 8 2.6230 0.1150 11 5 9 0.2894 -0.0195 11 5 10 2.0090 -0.1381 11 6 1 1.3720 -0.0137 11 6 2 -0.0975 0.0183 11 6 3 1.4522 -0.0192 11 6 4 -0.9156 -0.0173 11 6 5 -0.5230 -0.0015 11 6 6 -2.3929 -0.1271 11 6 7 -0.9110 0.0015 11 6 8 -1.7822 0.0394 11 6 9 0.1882 -0.0028 11 7 0 3.7068 -0.0313 11 7 1 -3.9745 -0.0017 11 7 2 3.2884 -0.0190 11 7 3 -1.7666 -0.0221 11 7 4 1.1680 0.0397 11 7 5 -0.2717 -0.0180 11 7 6 -1.4959 0.0610 11 7 7 -1.3300 0.0162 11 7 8 -3.2126 -0.0766 11 8 1 -1.2327 0.0053 11 8 2 -0.0151 -0.0122 11 8 3 -3.1522 0.0262 11 8 4 0.6304 -0.0113 11 8 5 -2.5797 0.0057 11 8 6 1.3638 0.0474 11 8 7 -1.1958 0.0032 11 9 0 0.1266 0.0489 11 9 1 3.1111 -0.0194 11 9 2 -0.2472 0.0717 11 9 3 1.9265 -0.0046 11 9 4 0.9011 -0.0725 11 9 5 -1.0069 0.0029 11 10 1 -0.0198 0.0236 11 10 2 1.5940 -0.0181 12 0 2 -1.1100 0.3211 12 0 4 0.1643 -0.1141 12 0 6 -1.3360 0.1528 12 1 1 0.0920 0.0066 12 1 2 -0.3772 0.0635 12 1 3 1.0697 -0.0192 12 1 4 -0.7108 -0.0776 12 1 5 1.7010 0.0227 12 1 6 1.9011 0.0493 12 1 7 0.8433 0.0117 12 2 0 -1.2335 -0.2157 12 2 1 -1.0573 0.0184 12 2 2 -0.1882 -0.0853 12 2 3 -2.1818 -0.0120 12 2 4 -1.5206 0.0943 12 2 5 -0.8691 -0.0193 12 2 6 0.1831 -0.1489 12 2 7 0.7064 0.0050 12 3 1 0.0976 0.0011 12 3 2 1.5012 0.0141 12 3 3 -1.9179 0.0270 12 3 4 1.9645 0.1067 12 3 5 -3.7963 0.0056 12 3 6 -0.9300 -0.0656 12 4 1 0.7557 -0.0004 12 4 2 2.3562 -0.0407 12 4 3 2.9234 0.0110 12 4 4 3.0233 -0.0523 12 4 5 1.6614 0.0152 12 4 6 0.7574 0.0562 12 5 1 -0.8513 0.0104 12 5 2 -1.3709 -0.0289 12 5 3 0.1392 0.0038 12 5 4 -1.6371 -0.0093 12 5 5 2.3598 -0.0001 12 6 1 1.7910 0.0107 12 6 2 -2.8942 0.0003 12 6 3 -0.6113 0.0114 0 0 0 0.0 0.0 ; _shelx_fab_checksum 21183 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-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 0.750000 0.750000 0.24765(4) 0.0150(2) Uani 1 2 d S T P . . O1 O 0.5908(3) 0.82576(19) 0.25728(17) 0.0237(7) Uani 1 1 d . . . . . O2 O 0.4760(4) 0.8500(2) 0.15893(19) 0.0386(10) Uani 1 1 d . . . . . N1 N 0.6563(4) 0.6794(2) 0.1700(2) 0.0221(9) Uani 1 1 d . . . . . N2 N 0.8352(4) 0.8237(2) 0.3294(2) 0.0268(10) Uani 1 1 d . . . . . O3 O 0.2775(4) 0.9099(3) 0.2395(2) 0.0518(12) Uani 1 1 d . . . . . C14 C 0.4928(5) 0.8505(3) 0.2242(3) 0.0249(11) Uani 1 1 d . . . . . C2 C 0.4662(5) 0.6122(3) 0.1267(3) 0.0343(13) Uani 1 1 d . . . . . H2 H 0.376366 0.601132 0.132469 0.041 Uiso 1 1 calc R U . . . C8 C 0.8267(5) 0.9033(3) 0.3277(3) 0.0340(13) Uani 1 1 d . . . . . H8 H 0.784964 0.927806 0.288516 0.041 Uiso 1 1 calc R U . . . C1 C 0.5310(5) 0.6616(3) 0.1747(2) 0.0238(11) Uani 1 1 d . . . . . H1 H 0.482815 0.683704 0.212751 0.029 Uiso 1 1 calc R U . . . C5 C 0.7216(5) 0.6494(3) 0.1149(3) 0.0358(13) Uani 1 1 d . . . . . H5 H 0.810984 0.662115 0.110304 0.043 Uiso 1 1 calc R U . . . C12 C 0.8941(5) 0.7906(4) 0.3858(3) 0.0356(13) Uani 1 1 d . . . . . H12 H 0.902991 0.733978 0.387031 0.043 Uiso 1 1 calc R U . . . C15 C 0.3885(5) 0.8819(3) 0.2712(3) 0.0317(12) Uani 1 1 d . . . . . C11 C 0.9418(6) 0.8339(4) 0.4414(3) 0.0501(18) Uani 1 1 d . . . . . H11 H 0.979306 0.807358 0.480840 0.060 Uiso 1 1 calc R U . . . C9 C 0.8768(6) 0.9520(3) 0.3811(4) 0.0449(17) Uani 1 1 d . . . . . H9 H 0.871390 1.008700 0.377653 0.054 Uiso 1 1 calc R U . . . C10 C 0.9353(5) 0.9157(4) 0.4399(3) 0.0468(18) Uani 1 1 d . . . . . C4 C 0.6656(6) 0.6010(4) 0.0645(3) 0.054(2) Uani 1 1 d . . . . . H4 H 0.715285 0.582150 0.025620 0.065 Uiso 1 1 calc R U . . . C3 C 0.5337(5) 0.5798(4) 0.0712(3) 0.0425(16) Uani 1 1 d . . . . . C16 C 0.1987(6) 0.9331(4) 0.2948(4) 0.0560(19) Uani 1 1 d . . . . . H16 H 0.114263 0.954890 0.288999 0.067 Uiso 1 1 calc R U . . . C6 C 0.4697(6) 0.5235(4) 0.0234(3) 0.0523(19) Uani 1 1 d . . . . . H6 H 0.377804 0.519924 0.025804 0.063 Uiso 1 1 calc R U . . . C18 C 0.3782(7) 0.8897(5) 0.3408(4) 0.073(3) Uani 1 1 d . . . . . H18 H 0.442677 0.876401 0.374703 0.088 Uiso 1 1 calc R U . . . C13 C 0.9903(6) 0.9624(4) 0.4999(4) 0.057(2) Uani 1 1 d . . . . . H13 H 1.012833 0.933599 0.541372 0.069 Uiso 1 1 calc R U . . . C17 C 0.2533(8) 0.9215(6) 0.3551(4) 0.081(3) Uani 1 1 d . . . . . H17 H 0.217069 0.932140 0.400351 0.097 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0178(4) 0.0151(4) 0.0123(4) 0.000 0.000 -0.0036(4) O1 0.0206(16) 0.0246(16) 0.0260(17) -0.0048(15) 0.0014(14) 0.0027(14) O2 0.032(2) 0.051(2) 0.033(2) 0.0033(18) -0.0044(17) 0.014(2) N1 0.017(2) 0.027(2) 0.022(2) -0.0065(17) -0.0029(16) 0.0020(18) N2 0.024(2) 0.028(2) 0.028(2) -0.0117(18) 0.0022(18) -0.0085(19) O3 0.027(2) 0.068(3) 0.060(3) -0.015(2) 0.006(2) 0.015(2) C14 0.023(3) 0.020(2) 0.031(3) 0.002(2) 0.001(2) 0.000(2) C2 0.022(3) 0.044(3) 0.037(3) -0.021(3) -0.005(2) 0.001(3) C8 0.033(3) 0.028(3) 0.041(3) -0.020(2) 0.014(2) -0.017(2) C1 0.024(3) 0.025(3) 0.022(2) -0.009(2) -0.002(2) 0.001(2) C5 0.025(3) 0.047(3) 0.035(3) -0.023(3) -0.005(2) -0.001(3) C12 0.031(3) 0.044(3) 0.031(3) -0.015(2) -0.012(2) 0.001(3) C15 0.021(3) 0.029(3) 0.045(3) -0.007(2) 0.002(2) 0.004(2) C11 0.034(3) 0.073(5) 0.043(3) -0.033(3) -0.010(3) 0.001(3) C9 0.032(3) 0.032(3) 0.070(4) -0.035(3) 0.021(3) -0.019(3) C10 0.023(3) 0.074(5) 0.043(4) -0.034(3) 0.007(3) -0.022(3) C4 0.026(3) 0.085(5) 0.052(4) -0.045(4) 0.003(3) -0.007(3) C3 0.021(3) 0.065(4) 0.042(3) -0.030(3) -0.006(2) 0.004(3) C16 0.027(3) 0.057(4) 0.084(5) -0.023(4) 0.019(3) 0.010(3) C6 0.024(3) 0.084(5) 0.048(4) -0.051(4) 0.003(3) -0.011(3) C18 0.059(5) 0.118(7) 0.042(4) -0.010(4) 0.011(3) 0.042(5) C13 0.030(3) 0.089(5) 0.054(4) -0.045(4) 0.017(3) -0.026(4) C17 0.053(4) 0.126(8) 0.064(5) -0.026(5) 0.018(4) 0.039(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 O1 169.95(18) 2_665 . ? O1 Co1 N1 92.26(14) . . ? O1 Co1 N1 94.72(14) 2_665 . ? O1 Co1 N1 94.72(14) . 2_665 ? O1 Co1 N1 92.26(14) 2_665 2_665 ? O1 Co1 N2 87.89(15) 2_665 . ? O1 Co1 N2 84.92(14) 2_665 2_665 ? O1 Co1 N2 87.90(15) . 2_665 ? O1 Co1 N2 84.92(14) . . ? N1 Co1 N1 92.1(2) 2_665 . ? N1 Co1 N2 176.78(16) . . ? N1 Co1 N2 176.78(16) 2_665 2_665 ? N1 Co1 N2 89.67(15) . 2_665 ? N1 Co1 N2 89.67(15) 2_665 . ? N2 Co1 N2 88.7(2) . 2_665 ? C14 O1 Co1 142.2(3) . . ? C1 N1 Co1 121.5(3) . . ? C1 N1 C5 117.1(4) . . ? C5 N1 Co1 121.3(3) . . ? C8 N2 Co1 121.5(4) . . ? C8 N2 C12 117.4(5) . . ? C12 N2 Co1 121.0(3) . . ? C15 O3 C16 104.8(5) . . ? O1 C14 C15 113.5(4) . . ? O2 C14 O1 127.0(5) . . ? O2 C14 C15 119.5(5) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C3 C2 C1 119.2(5) . . ? N2 C8 H8 118.7 . . ? N2 C8 C9 122.6(6) . . ? C9 C8 H8 118.7 . . ? N1 C1 C2 123.7(5) . . ? N1 C1 H1 118.1 . . ? C2 C1 H1 118.1 . . ? N1 C5 H5 118.3 . . ? N1 C5 C4 123.3(5) . . ? C4 C5 H5 118.3 . . ? N2 C12 H12 118.2 . . ? N2 C12 C11 123.6(6) . . ? C11 C12 H12 118.2 . . ? O3 C15 C14 117.4(5) . . ? C18 C15 O3 109.5(5) . . ? C18 C15 C14 133.1(5) . . ? C12 C11 H11 120.2 . . ? C10 C11 C12 119.6(7) . . ? C10 C11 H11 120.2 . . ? C8 C9 H9 120.6 . . ? C8 C9 C10 118.7(6) . . ? C10 C9 H9 120.6 . . ? C11 C10 C9 118.0(5) . . ? C11 C10 C13 119.2(7) . . ? C9 C10 C13 122.8(7) . . ? C5 C4 H4 120.4 . . ? C5 C4 C3 119.3(5) . . ? C3 C4 H4 120.4 . . ? C2 C3 C4 117.3(5) . . ? C2 C3 C6 119.9(5) . . ? C4 C3 C6 122.8(5) . . ? O3 C16 H16 124.1 . . ? C17 C16 O3 111.9(6) . . ? C17 C16 H16 124.1 . . ? C3 C6 H6 117.4 . . ? C6 C6 C3 125.1(7) 5_665 . ? C6 C6 H6 117.4 5_665 . ? C15 C18 H18 126.3 . . ? C15 C18 C17 107.4(7) . . ? C17 C18 H18 126.3 . . ? C10 C13 H13 117.3 . . ? C13 C13 C10 125.5(10) 5_776 . ? C13 C13 H13 117.3 5_776 . ? C16 C17 C18 106.4(6) . . ? C16 C17 H17 126.8 . . ? C18 C17 H17 126.8 . . ? 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 2.080(3) 2_665 ? Co1 O1 2.080(3) . ? Co1 N1 2.116(4) 2_665 ? Co1 N1 2.116(4) . ? Co1 N2 2.164(4) . ? Co1 N2 2.164(4) 2_665 ? O1 C14 1.258(6) . ? O2 C14 1.248(6) . ? N1 C1 1.328(6) . ? N1 C5 1.339(6) . ? N2 C8 1.331(7) . ? N2 C12 1.346(7) . ? O3 C15 1.374(6) . ? O3 C16 1.380(7) . ? C14 C15 1.491(7) . ? C2 H2 0.9500 . ? C2 C1 1.398(7) . ? C2 C3 1.371(7) . ? C8 H8 0.9500 . ? C8 C9 1.397(7) . ? C1 H1 0.9500 . ? C5 H5 0.9500 . ? C5 C4 1.376(7) . ? C12 H12 0.9500 . ? C12 C11 1.369(7) . ? C15 C18 1.326(8) . ? C11 H11 0.9500 . ? C11 C10 1.368(10) . ? C9 H9 0.9500 . ? C9 C10 1.404(10) . ? C10 C13 1.488(8) . ? C4 H4 0.9500 . ? C4 C3 1.411(8) . ? C3 C6 1.462(7) . ? C16 H16 0.9500 . ? C16 C17 1.288(10) . ? C6 C6 1.338(11) 5_665 ? C6 H6 0.9500 . ? C18 H18 0.9500 . ? C18 C17 1.420(10) . ? C13 C13 1.271(14) 5_776 ? C13 H13 0.9500 . ? C17 H17 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 O1 C14 O2 -21.2(9) . . . . ? Co1 O1 C14 C15 157.7(4) . . . . ? Co1 N1 C1 C2 -176.8(4) . . . . ? Co1 N1 C5 C4 177.7(5) . . . . ? Co1 N2 C8 C9 177.6(4) . . . . ? Co1 N2 C12 C11 -175.4(5) . . . . ? O1 C14 C15 O3 -179.8(4) . . . . ? O1 C14 C15 C18 0.7(10) . . . . ? O2 C14 C15 O3 -0.7(7) . . . . ? O2 C14 C15 C18 179.8(8) . . . . ? N1 C5 C4 C3 -1.6(11) . . . . ? N2 C8 C9 C10 -1.8(8) . . . . ? N2 C12 C11 C10 -2.6(9) . . . . ? O3 C15 C18 C17 2.2(9) . . . . ? O3 C16 C17 C18 1.0(11) . . . . ? C14 C15 C18 C17 -178.3(7) . . . . ? C2 C3 C6 C6 -166.3(10) . . . 5_665 ? C8 N2 C12 C11 1.8(8) . . . . ? C8 C9 C10 C11 0.9(8) . . . . ? C8 C9 C10 C13 -179.4(5) . . . . ? C1 N1 C5 C4 -0.9(9) . . . . ? C1 C2 C3 C4 -2.2(10) . . . . ? C1 C2 C3 C6 175.7(6) . . . . ? C5 N1 C1 C2 1.8(8) . . . . ? C5 C4 C3 C2 3.1(11) . . . . ? C5 C4 C3 C6 -174.8(7) . . . . ? C12 N2 C8 C9 0.5(8) . . . . ? C12 C11 C10 C9 1.2(9) . . . . ? C12 C11 C10 C13 -178.5(5) . . . . ? C15 O3 C16 C17 0.3(9) . . . . ? C15 C18 C17 C16 -2.0(11) . . . . ? C11 C10 C13 C13 167.9(8) . . . 5_776 ? C9 C10 C13 C13 -11.8(11) . . . 5_776 ? C4 C3 C6 C6 11.5(15) . . . 5_665 ? C3 C2 C1 N1 -0.2(9) . . . . ? C16 O3 C15 C14 178.8(5) . . . . ? C16 O3 C15 C18 -1.6(7) . . . . ? 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 0.250 0.750 0.530 89.4 18.8 ? 2 0.250 0.750 0.030 89.4 18.8 ? 3 0.750 0.250 0.470 89.4 18.7 ? 4 0.750 0.250 -0.030 89.4 18.7 ?