#------------------------------------------------------------------------------ #$Date: 2023-11-16 01:36:29 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287626 $ #$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' 'Babeshkin, Konstantin Andreevich' 'Efimov, Nikolay' 'Shmelev, Maxim' 'Alexandrov, Eugeny V.' 'Sokolov, Andrey V.' 'Eremenko, Igor' 'Khoroshilov, Andrey V.' '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_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00813D _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_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 ?