#------------------------------------------------------------------------------ #$Date: 2024-09-26 01:32:46 +0300 (Thu, 26 Sep 2024) $ #$Revision: 294891 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249374.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_7249374 loop_ _publ_author_name 'Tian, Zhengfang' 'Yang, Shun-Yi' 'Zhu, Junlun' 'Ruan, Zhijun' 'Shao, Dong' _publ_section_title ; Topological and magnetic regulation in three cobalt(II) coordination polymers constructed by mixed bipyrimidine-tetracarboxylate strategy ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00902A _journal_year 2024 _chemical_formula_moiety 'C9 H10 Co N2 O7, 2(H2 O)' _chemical_formula_sum 'C9 H14 Co N2 O9' _chemical_formula_weight 353.15 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2024-07-28 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-07-28 deposited with the CCDC. 2024-09-25 downloaded from the CCDC. ; _cell_angle_alpha 80.323(2) _cell_angle_beta 73.083(2) _cell_angle_gamma 67.581(2) _cell_formula_units_Z 2 _cell_length_a 7.4824(3) _cell_length_b 8.4218(4) _cell_length_c 11.4038(6) _cell_measurement_reflns_used 9929 _cell_measurement_temperature 253.00 _cell_measurement_theta_max 27.51 _cell_measurement_theta_min 3.15 _cell_volume 634.23(5) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 253.00 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 28114 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.513 _diffrn_reflns_theta_min 3.041 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.405 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.849 _exptl_crystal_description block _exptl_crystal_F_000 362 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.366 _refine_diff_density_min -0.844 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 197 _refine_ls_number_reflns 2879 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.0369 _refine_ls_R_factor_gt 0.0361 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.2063P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1063 _refine_ls_wR_factor_ref 0.1069 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2771 _reflns_number_total 2879 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00902a2.cif _cod_data_source_block Co1 _cod_database_code 7249374 _shelx_shelxl_version_number 2017/1 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, {H9A,H9B} of O9 At 1.5 times of: {H3A,H3B} of O3, {H2A,H2B} of O2, {H5A,H5B} of O5, {H4A,H4B} of O4 2. Restrained distances Co1-H2A \\sim Co1-H2B with sigma of 0.02 Co1-H4A \\sim Co1-H4B with sigma of 0.02 Co1-H3A \\sim Co1-H3B with sigma of 0.02 3.a Riding coordinates: O9(H9A,H9B) 3.b Free rotating group: O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B) 3.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C7(H7) ; _shelx_res_file ; TITL a_a.res in P-1 a_a.res created by SHELXL-2017/1 at 11:43:34 on 28-Jul-2024 REM Old TITL a in P1 REM SHELXT solution in P-1: R1 0.114, Rweak 0.009, Alpha 0.043 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C12 Co N3 O4 CELL 0.71073 7.4824 8.4218 11.4038 80.323 73.083 67.581 ZERR 2 0.0003 0.0004 0.0006 0.002 0.002 0.002 LATT 1 SFAC C H Co N O UNIT 18 28 2 4 18 SADI Co1 H2a Co1 H2b SADI Co1 H4a Co1 H4b SADI Co1 H3a Co1 H3b L.S. 10 PLAN 5 TEMP -20.15 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 ACTA REM REM REM WGHT 0.052100 1.206300 FVAR 1.51159 CO1 3 0.275909 0.718376 0.828786 11.00000 0.02063 0.01783 = 0.01699 -0.00065 -0.01020 -0.00549 O1 5 0.209477 0.645406 0.688614 11.00000 0.02464 0.02254 = 0.02058 -0.00347 -0.01191 -0.00737 AFIX 6 O2 5 0.001415 0.713782 0.943029 11.00000 0.02831 0.03529 = 0.01619 -0.00230 -0.00687 -0.01489 H2A 2 -0.011300 0.684113 1.020097 11.00000 -1.50000 H2B 2 -0.063888 0.664771 0.920233 11.00000 -1.50000 AFIX 6 O3 5 0.125970 0.974262 0.780083 11.00000 0.05324 0.01596 = 0.04795 0.00012 -0.03679 -0.00681 H3A 2 0.070080 1.001965 0.719912 11.00000 -1.50000 H3B 2 0.151355 1.063500 0.786195 11.00000 -1.50000 AFIX 6 O4 5 0.535029 0.751380 0.726560 11.00000 0.02545 0.04913 = 0.04083 0.01969 -0.01404 -0.01539 H4A 2 0.644101 0.703672 0.749964 11.00000 -1.50000 H4B 2 0.538640 0.849842 0.692962 11.00000 -1.50000 AFIX 0 O6 5 -0.009005 0.883441 0.620640 11.00000 0.05965 0.01958 = 0.04641 0.00148 -0.03972 -0.01055 O7 5 0.159708 0.432994 0.175471 11.00000 0.02158 0.02784 = 0.01603 -0.00343 -0.00516 -0.00767 O8 5 -0.064224 0.698299 0.190904 11.00000 0.04714 0.02029 = 0.01779 0.00165 -0.01502 -0.00977 N1 4 0.363182 0.727193 0.991421 11.00000 0.02077 0.01826 = 0.01919 -0.00092 -0.00908 -0.00506 N2 4 0.556644 0.549562 1.128322 11.00000 0.02129 0.02086 = 0.01779 -0.00246 -0.00898 -0.00589 C1 1 0.478029 0.576481 1.032873 11.00000 0.01706 0.01797 = 0.01567 -0.00114 -0.00578 -0.00642 C2 1 0.323332 0.864823 1.051772 11.00000 0.02920 0.01878 = 0.02853 -0.00362 -0.01150 -0.00416 AFIX 43 H2 2 0.242458 0.973516 1.025649 11.00000 -1.20000 AFIX 0 C3 1 0.398876 0.850104 1.151783 11.00000 0.03593 0.02332 = 0.03373 -0.01143 -0.01477 -0.00495 AFIX 43 H3 2 0.370833 0.947110 1.193817 11.00000 -1.20000 AFIX 0 C4 1 0.516744 0.688726 1.188136 11.00000 0.02874 0.02737 = 0.02458 -0.00771 -0.01247 -0.00709 AFIX 43 H4 2 0.570015 0.675828 1.255785 11.00000 -1.20000 AFIX 0 C5 1 0.078394 0.724970 0.628705 11.00000 0.02808 0.02006 = 0.01426 0.00077 -0.00943 -0.01136 C6 1 0.030995 0.611536 0.562619 11.00000 0.02308 0.01821 = 0.01478 -0.00148 -0.00808 -0.00808 C7 1 0.038248 0.645352 0.437869 11.00000 0.02582 0.01897 = 0.01453 0.00123 -0.00855 -0.01040 AFIX 43 H7 2 0.063328 0.743886 0.396256 11.00000 -1.20000 AFIX 0 C8 1 0.008462 0.533650 0.374655 11.00000 0.02253 0.01988 = 0.01257 -0.00007 -0.00780 -0.00818 C9 1 0.034502 0.558660 0.236921 11.00000 0.02507 0.02166 = 0.01420 0.00008 -0.00811 -0.01302 AFIX 6 O5 5 0.394151 0.975559 0.419105 11.00000 0.06687 0.06673 = 0.06721 0.02323 -0.03740 -0.03450 H5A 2 0.267201 1.006859 0.429527 11.00000 -1.50000 H5B 2 0.447920 0.866211 0.412133 11.00000 -1.50000 AFIX 0 O9 5 0.507641 0.639219 0.468775 11.00000 0.20784 AFIX 3 H9A 2 0.442751 0.657150 0.413895 11.00000 -1.20000 H9B 2 0.575731 0.530709 0.468995 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in P-1 REM R1 = 0.0361 for 2771 Fo > 4sig(Fo) and 0.0369 for all 2879 data REM 197 parameters refined using 3 restraints END WGHT 0.0521 1.2047 REM Highest difference peak 1.366, deepest hole -0.844, 1-sigma level 0.087 Q1 1 0.0450 0.6638 0.5965 11.00000 0.05 0.49 Q2 1 0.1022 0.8480 0.5792 11.00000 0.05 0.42 Q3 1 0.0037 0.5450 0.5974 11.00000 0.05 0.40 Q4 1 0.0345 0.6283 0.5069 11.00000 0.05 0.39 Q5 1 0.0222 0.5413 0.3133 11.00000 0.05 0.37 ; _shelx_res_checksum 80731 _shelx_hkl_file ; -1 0 0 1157.18 26.90 -1 0 0 1159.68 29.30 1 0 0 1144.09 27.10 1 0 0 1170.18 29.30 1 0 0 1109.79 27.30 -3 0 0 2083.29 48.70 -3 0 0 1989.50 49.60 -3 0 0 2057.89 47.30 -3 0 0 1978.80 55.09 -3 0 0 1865.11 49.99 -3 0 0 2077.89 47.50 3 0 0 1981.50 55.09 3 0 0 2011.30 49.10 3 0 0 2055.79 49.99 3 0 0 2088.59 48.60 3 0 0 2035.70 50.49 3 0 0 2083.89 49.60 3 0 0 2059.79 48.30 -4 0 0 3986.10 96.79 -4 0 0 3971.20 94.19 -4 0 0 3986.90 95.79 -4 0 0 3998.00 103.79 4 0 0 4021.40 95.39 4 0 0 4182.58 96.39 4 0 0 4030.10 93.89 4 0 0 3911.41 94.29 4 0 0 3906.31 103.39 4 0 0 4139.69 97.09 -5 0 0 72.29 9.40 -5 0 0 79.79 5.70 -5 0 0 73.69 6.00 5 0 0 87.19 4.90 5 0 0 81.49 5.70 5 0 0 82.39 9.90 5 0 0 74.39 6.00 5 0 0 84.69 4.40 5 0 0 90.89 6.30 5 0 0 92.99 6.20 -6 0 0 11.10 3.10 -6 0 0 3.80 5.60 -6 0 0 13.30 3.30 6 0 0 15.30 3.40 6 0 0 14.20 3.80 6 0 0 18.90 2.80 6 0 0 10.10 5.90 6 0 0 9.10 3.00 6 0 0 13.00 3.40 -7 0 0 417.16 25.20 -7 0 0 405.86 16.50 -7 0 0 405.26 15.70 7 0 0 399.96 19.00 7 0 0 389.46 16.30 7 0 0 418.36 13.00 7 0 0 392.86 24.10 7 0 0 416.66 17.20 7 0 0 388.96 17.00 -8 0 0 51.79 6.20 -8 0 0 45.40 7.70 8 0 0 56.39 7.00 8 0 0 69.69 8.30 8 0 0 68.49 9.10 8 0 0 54.59 6.70 8 0 0 57.29 3.30 8 -1 0 288.77 15.80 8 -1 0 278.07 16.20 8 -1 0 270.67 15.10 8 -1 0 257.57 15.00 -8 1 0 256.57 14.70 7 -1 0 65.79 7.60 7 -1 0 72.99 8.20 7 -1 0 80.39 7.80 7 -1 0 60.29 7.10 -7 1 0 80.09 7.60 -7 1 0 83.09 8.20 6 -1 0 21.40 4.70 6 -1 0 26.80 4.90 6 -1 0 28.30 5.00 6 -1 0 23.90 4.60 6 -1 0 17.90 7.60 6 -1 0 26.30 2.10 -6 1 0 30.80 8.60 -6 1 0 24.90 3.70 -6 1 0 33.90 5.40 -6 1 0 22.20 4.70 5 -1 0 348.37 21.00 5 -1 0 336.27 9.80 5 -1 0 313.57 13.70 5 -1 0 332.47 14.60 5 -1 0 325.87 13.50 5 -1 0 319.67 14.00 -5 1 0 344.87 14.90 -5 1 0 343.87 13.80 -5 1 0 329.07 10.00 -5 1 0 316.67 10.40 -5 1 0 333.97 12.30 -5 1 0 366.26 21.60 4 -1 0 6729.33 172.28 4 -1 0 6766.52 157.68 -4 1 0 7094.89 159.68 -4 1 0 6900.71 160.48 -4 1 0 6785.52 173.08 -4 1 0 6905.71 162.18 3 -1 0 3645.24 95.79 3 -1 0 3634.54 86.89 3 -1 0 3608.34 87.29 3 -1 0 3541.65 87.69 3 -1 0 3657.93 83.99 3 -1 0 3668.23 85.99 -3 1 0 3606.14 86.29 -3 1 0 3751.42 88.99 -3 1 0 3582.14 86.19 -3 1 0 3648.23 87.59 -3 1 0 3577.34 95.89 2 -1 0 9.90 1.60 2 -1 0 10.60 1.90 2 -1 0 15.20 3.80 2 -1 0 10.90 2.20 2 -1 0 14.80 1.20 2 -1 0 10.70 2.00 2 -1 0 12.50 2.00 -2 1 0 10.00 2.10 -2 1 0 10.00 3.20 -2 1 0 14.10 1.30 -2 1 0 11.70 2.10 -2 1 0 13.60 2.30 -2 1 0 11.00 1.70 -3 -1 0 1673.03 40.60 -3 -1 0 1624.54 44.30 3 1 0 1666.43 40.00 3 1 0 1725.43 41.00 3 1 0 1667.73 40.00 3 1 0 1723.83 44.80 3 1 0 1683.43 41.30 3 1 0 1681.33 40.30 -4 -1 0 7.20 1.70 -4 -1 0 2.30 2.30 4 1 0 7.40 1.70 4 1 0 4.60 1.20 4 1 0 3.50 1.60 4 1 0 7.70 1.90 4 1 0 4.00 1.50 4 1 0 17.60 4.10 -5 -1 0 246.68 13.70 -5 -1 0 234.58 9.10 5 1 0 246.48 9.70 5 1 0 247.48 9.80 5 1 0 241.38 13.60 5 1 0 241.78 10.10 5 1 0 242.48 9.20 5 1 0 237.48 7.60 -6 -1 0 161.08 7.60 -6 -1 0 135.89 11.70 6 1 0 159.48 8.00 6 1 0 193.78 13.40 6 1 0 146.59 7.90 6 1 0 164.78 8.60 6 1 0 151.88 8.10 -7 -1 0 334.87 13.20 -7 -1 0 361.76 13.20 7 1 0 337.67 13.90 7 1 0 345.97 14.30 7 1 0 345.97 13.10 7 1 0 342.77 13.90 7 1 0 343.07 14.60 -8 -1 0 483.75 16.20 -8 -1 0 507.55 17.30 8 1 0 454.75 18.20 8 1 0 471.25 18.00 8 1 0 507.65 19.20 8 1 0 497.65 20.00 8 1 0 468.95 16.30 7 -2 0 7.50 4.30 7 -2 0 7.40 4.50 7 -2 0 5.70 3.80 7 -2 0 9.60 4.60 -7 2 0 10.10 3.40 -7 2 0 9.20 4.80 -7 2 0 5.30 4.00 6 -2 0 499.45 20.60 6 -2 0 494.85 19.70 6 -2 0 468.35 19.70 6 -2 0 475.85 30.00 6 -2 0 462.35 20.60 -6 2 0 468.65 20.90 -6 2 0 478.35 13.90 -6 2 0 492.35 30.90 -6 2 0 501.45 19.80 -6 2 0 474.55 17.60 5 -2 0 2487.65 79.49 5 -2 0 2502.45 67.89 5 -2 0 2585.54 66.59 5 -2 0 2528.95 67.19 5 -2 0 2487.25 65.79 -5 2 0 2363.96 79.49 -5 2 0 2581.64 66.49 -5 2 0 2617.74 68.89 -5 2 0 2547.65 64.49 -5 2 0 2433.06 61.79 4 -2 0 359.26 14.40 4 -2 0 374.16 15.80 4 -2 0 373.36 9.70 4 -2 0 378.16 14.90 4 -2 0 347.17 21.70 4 -2 0 378.46 15.40 -4 2 0 347.07 13.60 -4 2 0 356.36 16.10 -4 2 0 390.46 15.20 -4 2 0 367.26 22.50 -4 2 0 347.47 13.40 -4 2 0 368.16 12.90 3 -2 0 4019.60 92.79 3 -2 0 4106.99 97.89 3 -2 0 4059.99 99.39 3 -2 0 4050.89 98.49 3 -2 0 3680.63 98.39 3 -2 0 3978.20 97.29 3 -2 0 4098.49 109.09 -3 2 0 4107.49 98.29 -3 2 0 4116.39 99.99 -3 2 0 4173.58 96.39 -3 2 0 3986.60 109.29 -3 2 0 3880.11 96.59 2 -2 0 2368.16 54.69 2 -2 0 2249.57 57.99 2 -2 0 2367.16 59.59 2 -2 0 2288.17 57.39 2 -2 0 2327.07 58.19 2 -2 0 2411.76 67.39 2 -2 0 2336.67 58.69 -2 2 0 2323.87 57.59 -2 2 0 2347.27 58.59 -2 2 0 2390.46 67.69 -2 2 0 2299.07 57.39 -2 2 0 2303.77 58.09 -2 2 0 2330.97 59.79 -2 2 0 2333.47 54.89 1 -2 0 670.13 19.50 1 -2 0 712.23 20.10 1 -2 0 707.93 25.60 1 -2 0 716.53 19.50 1 -2 0 641.74 20.20 -1 2 0 693.93 19.30 -1 2 0 695.73 20.00 -1 2 0 674.03 20.60 -1 2 0 656.93 25.20 -1 2 0 716.33 19.80 -1 2 0 683.73 17.60 -1 2 0 686.73 19.40 -1 -2 0 106.19 4.60 -1 -2 0 107.29 4.20 -1 -2 0 117.39 4.40 1 2 0 108.69 6.80 1 2 0 99.29 4.70 1 2 0 101.29 4.60 1 2 0 111.39 4.40 1 2 0 103.69 4.30 -2 -2 0 120.69 4.80 -2 -2 0 127.99 3.50 -2 -2 0 120.49 3.40 2 2 0 118.89 4.80 2 2 0 121.39 6.60 2 2 0 113.29 4.80 2 2 0 123.39 4.40 2 2 0 146.09 4.60 2 2 0 125.09 6.70 -3 -2 0 29.00 3.50 -3 -2 0 36.80 2.50 3 2 0 42.70 2.40 3 2 0 48.50 2.50 3 2 0 36.20 4.00 3 2 0 36.10 2.60 3 2 0 34.30 2.60 -4 -2 0 6126.49 147.29 4 2 0 6248.47 142.79 4 2 0 6200.68 147.99 4 2 0 6117.09 143.29 -5 -2 0 35.40 3.00 -5 -2 0 32.50 3.00 5 2 0 32.90 2.60 5 2 0 31.80 3.10 5 2 0 32.60 3.50 5 2 0 28.20 7.70 5 2 0 28.00 3.10 5 2 0 30.60 3.40 -6 -2 0 80.89 8.20 -6 -2 0 78.79 4.60 -6 -2 0 71.39 4.60 6 2 0 77.69 5.20 6 2 0 68.89 4.90 6 2 0 77.89 5.60 6 2 0 70.39 5.20 6 2 0 70.39 3.20 6 2 0 80.59 8.30 -7 -2 0 71.39 4.60 -7 -2 0 71.59 9.00 -7 -2 0 83.59 5.30 7 2 0 83.39 5.70 7 2 0 78.99 9.70 7 2 0 95.29 6.90 7 2 0 86.99 6.30 7 2 0 74.29 5.70 -8 -2 0 166.58 6.60 -8 -2 0 147.19 12.50 8 2 0 151.38 9.40 8 2 0 148.39 9.30 8 2 0 167.98 13.20 8 2 0 170.48 8.80 8 2 0 157.58 8.30 9 2 0 52.49 7.30 9 2 0 58.29 6.60 9 2 0 48.50 5.10 9 2 0 55.19 5.20 9 2 0 48.30 6.90 9 2 0 56.89 6.10 7 -3 0 194.28 13.80 7 -3 0 191.78 14.10 7 -3 0 202.48 14.80 -7 3 0 201.28 13.90 -7 3 0 195.28 12.00 -7 3 0 184.78 14.80 6 -3 0 671.53 26.90 6 -3 0 641.44 24.90 6 -3 0 665.43 38.30 6 -3 0 646.94 26.10 6 -3 0 669.03 25.80 -6 3 0 630.04 20.00 -6 3 0 623.44 38.40 -6 3 0 660.73 27.40 -6 3 0 650.33 23.40 -6 3 0 602.34 24.60 -6 3 0 621.84 20.60 5 -3 0 203.18 12.20 5 -3 0 202.18 12.70 5 -3 0 211.28 12.30 5 -3 0 203.68 13.10 5 -3 0 227.28 21.20 -5 3 0 215.38 11.10 -5 3 0 196.88 10.10 -5 3 0 197.48 12.20 -5 3 0 203.68 21.50 -5 3 0 198.98 13.50 -5 3 0 217.98 11.60 4 -3 0 911.51 29.10 4 -3 0 930.51 29.50 4 -3 0 914.31 30.90 4 -3 0 938.71 41.10 4 -3 0 893.41 30.00 -4 3 0 936.71 28.60 -4 3 0 926.51 27.30 -4 3 0 908.61 28.30 -4 3 0 857.11 29.30 -4 3 0 905.21 41.60 -4 3 0 904.71 31.60 3 -3 0 1464.85 51.09 3 -3 0 1388.76 39.80 3 -3 0 1393.96 40.70 3 -3 0 1302.97 38.20 3 -3 0 1309.77 38.60 -3 3 0 1405.26 37.60 -3 3 0 1385.96 41.30 -3 3 0 1372.56 38.20 -3 3 0 1403.36 51.39 -3 3 0 1410.96 39.60 -3 3 0 1321.67 33.60 -3 3 0 1302.27 38.30 2 -3 0 920.31 27.10 2 -3 0 887.31 27.80 2 -3 0 911.31 28.70 2 -3 0 945.51 36.70 2 -3 0 916.01 27.30 -2 3 0 912.21 27.40 -2 3 0 884.31 36.60 -2 3 0 918.51 27.80 -2 3 0 903.61 23.80 -2 3 0 884.31 26.40 -2 3 0 1045.50 27.70 1 -3 0 3523.55 84.19 1 -3 0 3538.15 94.69 1 -3 0 3357.96 84.69 -1 3 0 3418.36 81.39 -1 3 0 3478.85 84.09 -1 3 0 3449.16 84.29 -1 3 0 3373.36 85.79 -1 3 0 3465.15 94.69 -1 -3 0 552.94 16.90 -1 -3 0 550.94 16.10 -1 -3 0 577.54 22.00 -1 -3 0 557.74 16.10 -1 -3 0 567.54 17.20 1 3 0 605.64 18.90 1 3 0 544.75 17.30 1 3 0 548.45 16.30 1 3 0 547.65 21.90 1 3 0 547.95 16.30 -2 -3 0 74.19 3.60 -2 -3 0 71.69 4.20 -2 -3 0 64.49 4.20 -2 -3 0 74.79 3.60 2 3 0 64.59 4.20 2 3 0 72.29 4.00 2 3 0 74.59 6.70 2 3 0 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-6 -6 -13 4.40 4.30 -6 -6 -13 10.50 4.90 6 6 13 6.00 10.90 6 6 13 1.90 4.00 6 6 13 3.70 4.10 6 6 13 6.70 7.00 6 6 13 11.40 14.80 -1 1 -14 54.69 10.60 -1 1 -14 50.19 8.80 1 -1 14 27.80 7.10 1 -1 14 41.80 10.00 1 -1 14 42.60 8.70 1 -1 14 38.90 8.30 -2 1 -14 577.64 27.80 -2 1 -14 592.24 28.70 -2 1 -14 604.04 50.19 -2 1 -14 608.64 25.80 2 -1 14 637.74 28.90 2 -1 14 600.54 29.30 2 -1 14 601.44 28.40 2 -1 14 610.24 47.70 2 -1 14 676.33 32.70 -3 1 -14 254.07 18.20 -3 1 -14 244.38 15.20 -3 1 -14 279.37 39.30 -3 1 -14 271.87 18.00 -3 1 -14 257.87 17.40 3 -1 14 266.27 19.80 3 -1 14 250.17 18.10 3 -1 14 261.87 18.00 3 -1 14 253.27 18.60 0 0 -14 217.88 36.50 0 0 -14 214.68 17.80 0 0 14 218.68 15.90 0 0 14 231.78 19.40 0 0 14 223.68 33.80 0 0 14 215.88 24.10 0 0 14 218.68 17.80 -1 0 -14 371.16 22.30 -1 0 -14 363.06 19.50 -1 0 -14 364.56 22.30 -1 0 -14 402.16 44.40 1 0 14 340.77 27.60 1 0 14 391.66 21.50 1 0 14 343.27 22.10 1 0 14 295.37 22.30 1 0 14 347.77 38.80 -2 0 -14 143.09 29.70 -2 0 -14 157.48 12.60 -2 0 -14 164.88 14.90 -2 0 -14 191.58 19.90 -2 0 -14 145.59 17.80 2 0 14 183.38 23.10 2 0 14 99.19 23.50 2 0 14 152.98 15.30 2 0 14 157.18 14.40 -3 0 -14 208.18 31.50 -3 0 -14 214.28 15.80 -3 0 -14 203.18 13.20 -3 0 -14 210.98 15.90 -3 0 -14 175.08 14.80 3 0 14 231.08 17.20 3 0 14 194.38 15.90 3 0 14 212.98 29.20 3 0 14 216.48 17.10 3 0 14 175.68 20.10 -4 0 -14 142.59 13.40 -4 0 -14 131.59 27.40 -4 0 -14 156.28 13.50 -4 0 -14 137.59 10.60 4 0 14 165.88 14.50 4 0 14 134.49 13.80 4 0 14 162.48 15.50 4 0 14 166.88 15.60 0 -1 -14 77.49 27.90 0 -1 -14 45.50 9.50 0 -1 -14 56.59 10.40 0 1 14 77.79 13.30 0 1 14 65.19 11.30 0 1 14 67.09 12.40 0 1 14 71.09 10.40 0 1 14 45.30 21.50 -1 -1 -14 139.09 14.20 -1 -1 -14 116.09 11.60 -1 -1 -14 156.48 30.30 1 1 14 120.49 19.50 1 1 14 121.19 15.60 1 1 14 106.39 25.20 1 1 14 97.69 20.20 1 1 14 155.98 13.90 -2 -1 -14 255.97 15.60 -2 -1 -14 318.37 38.90 -2 -1 -14 258.47 18.30 2 1 14 276.67 17.90 2 1 14 299.07 19.80 2 1 14 281.47 18.80 2 1 14 263.17 18.90 2 1 14 228.28 31.60 -3 -1 -14 388.06 17.80 -3 -1 -14 321.57 19.70 -3 -1 -14 300.77 37.50 -3 -1 -14 357.96 18.80 -3 -1 -14 361.46 20.10 3 1 14 371.76 20.80 3 1 14 369.06 21.60 3 1 14 327.57 20.30 3 1 14 328.87 34.70 3 1 14 350.26 21.40 3 1 14 360.56 21.80 -4 -1 -14 111.19 9.20 -4 -1 -14 130.59 12.60 -4 -1 -14 118.29 10.30 -4 -1 -14 140.99 12.90 4 1 14 94.69 11.90 4 1 14 116.99 12.00 4 1 14 112.79 12.30 4 1 14 146.09 19.50 4 1 14 104.89 22.10 -5 -1 -14 5.60 3.50 -5 -1 -14 -0.90 4.50 -5 -1 -14 5.70 5.10 -5 -1 -14 -0.50 3.10 5 1 14 1.00 4.20 5 1 14 4.30 4.90 5 1 14 6.00 6.50 5 1 14 -4.60 4.80 0 -2 -14 214.58 35.80 0 -2 -14 191.98 22.00 0 -2 -14 189.68 17.30 0 2 14 247.68 28.20 0 2 14 182.18 17.20 0 2 14 212.38 36.00 0 2 14 202.38 15.40 -1 -2 -14 321.27 41.00 -1 -2 -14 296.17 18.90 -1 -2 -14 298.87 20.20 -1 -2 -14 272.57 17.10 1 2 14 280.97 18.70 1 2 14 262.47 22.40 1 2 14 301.07 36.20 1 2 14 292.47 23.70 1 2 14 251.37 20.80 -2 -2 -14 588.74 28.30 -2 -2 -14 625.54 47.90 -2 -2 -14 574.44 24.60 -2 -2 -14 625.44 26.70 2 2 14 603.94 28.40 2 2 14 582.94 27.80 2 2 14 640.64 46.60 2 2 14 600.14 30.20 2 2 14 611.94 29.10 2 2 14 620.54 28.80 -3 -2 -14 25.20 7.40 -3 -2 -14 31.00 6.20 -3 -2 -14 20.70 6.80 -3 -2 -14 29.80 19.20 -3 -2 -14 26.70 6.60 3 2 14 28.30 8.30 3 2 14 12.90 15.40 3 2 14 36.70 8.10 3 2 14 57.89 9.80 3 2 14 34.60 8.20 3 2 14 27.20 7.90 3 2 14 29.10 7.10 -4 -2 -14 5.90 4.40 -4 -2 -14 7.80 4.80 -4 -2 -14 3.20 4.90 -4 -2 -14 3.20 3.60 4 2 14 8.40 6.30 4 2 14 -1.90 4.90 4 2 14 18.60 13.70 4 2 14 3.50 4.40 4 2 14 5.70 5.90 4 2 14 6.80 4.10 4 2 14 1.80 4.90 -5 -2 -14 635.54 27.30 -5 -2 -14 652.13 27.20 -5 -2 -14 724.83 55.59 -5 -2 -14 643.24 19.20 -5 -2 -14 697.73 22.90 5 2 14 684.13 28.80 5 2 14 612.94 27.80 5 2 14 651.93 27.60 5 2 14 603.24 27.20 5 2 14 517.85 49.40 5 2 14 668.73 31.90 -1 -3 -14 906.01 39.00 -1 -3 -14 1012.10 38.10 -1 -3 -14 1016.20 36.00 -1 -3 -14 1053.49 63.59 1 3 14 1001.30 39.80 1 3 14 972.00 38.10 1 3 14 1007.30 41.80 1 3 14 881.21 60.19 1 3 14 936.31 38.70 1 3 14 1030.40 41.10 -2 -3 -14 27.70 21.30 -2 -3 -14 8.40 5.30 -2 -3 -14 20.00 7.20 -2 -3 -14 18.20 6.80 2 3 14 4.20 8.80 2 3 14 10.20 6.70 2 3 14 2.90 8.70 2 3 14 7.10 5.30 2 3 14 -1.60 16.60 -3 -3 -14 84.59 10.10 -3 -3 -14 75.19 8.60 -3 -3 -14 78.19 21.90 -3 -3 -14 65.99 9.80 3 3 14 62.79 10.30 3 3 14 76.79 11.90 3 3 14 89.79 11.60 3 3 14 85.99 11.90 3 3 14 77.49 22.50 -4 -3 -14 -1.40 15.40 -4 -3 -14 -5.30 4.70 -4 -3 -14 0.60 4.30 -4 -3 -14 4.20 3.60 4 3 14 5.90 5.20 4 3 14 2.80 4.00 4 3 14 3.20 14.40 4 3 14 14.70 6.30 4 3 14 4.30 5.70 4 3 14 -0.80 5.30 4 3 14 4.00 4.30 -5 -3 -14 28.90 7.00 -5 -3 -14 30.60 18.00 -5 -3 -14 29.20 6.60 5 3 14 28.60 7.60 5 3 14 2.50 15.10 5 3 14 14.20 5.90 5 3 14 18.30 8.20 5 3 14 21.50 6.80 5 3 14 29.10 7.40 5 3 14 27.00 10.30 -2 -4 -14 61.49 9.80 -2 -4 -14 80.39 9.50 -2 -4 -14 118.49 28.90 2 4 14 107.39 15.00 2 4 14 99.69 14.30 2 4 14 94.29 13.20 2 4 14 67.99 22.80 2 4 14 55.09 9.90 2 4 14 58.89 11.00 -3 -4 -14 7.20 5.30 -3 -4 -14 14.40 18.00 -3 -4 -14 0.80 4.10 -3 -4 -14 5.40 5.50 3 4 14 -5.90 4.50 3 4 14 0.00 4.00 3 4 14 -3.80 4.80 3 4 14 -11.40 16.30 3 4 14 -8.10 4.20 -4 -4 -14 229.88 12.00 -4 -4 -14 227.18 16.00 -4 -4 -14 225.98 31.10 4 4 14 224.38 17.00 4 4 14 209.78 20.10 4 4 14 191.48 27.80 4 4 14 235.48 16.80 4 4 14 224.28 16.80 -5 -4 -14 374.66 19.80 -5 -4 -14 313.27 36.20 5 4 14 374.36 20.30 5 4 14 372.36 23.30 5 4 14 338.87 19.20 5 4 14 357.26 20.70 5 4 14 338.47 20.40 -3 -5 -14 532.15 31.80 -3 -5 -14 534.35 22.80 -3 -5 -14 496.05 21.30 3 5 14 488.45 29.00 3 5 14 498.95 31.40 3 5 14 525.35 27.40 3 5 14 499.15 27.00 3 5 14 572.34 27.50 -4 -5 -14 55.89 9.10 -4 -5 -14 69.79 7.70 4 5 14 62.69 10.90 4 5 14 61.79 10.60 4 5 14 54.19 8.60 4 5 14 86.09 12.60 4 5 14 63.49 11.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 70714 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.27591(5) 0.71838(4) 0.82879(3) 0.01769(13) Uani 1 1 d D . . . . O1 O 0.2095(3) 0.6454(2) 0.68861(16) 0.0212(4) Uani 1 1 d . . . . . O2 O 0.0014(3) 0.7138(3) 0.94303(17) 0.0251(4) Uani 1 1 d G . . . . H2A H -0.011300 0.684113 1.020097 0.038 Uiso 1 1 d DG U . . . H2B H -0.063888 0.664771 0.920233 0.038 Uiso 1 1 d DG U . . . O3 O 0.1260(4) 0.9743(2) 0.7801(2) 0.0355(5) Uani 1 1 d G . . . . H3A H 0.070080 1.001965 0.719912 0.053 Uiso 1 1 d DG U . . . H3B H 0.151355 1.063500 0.786195 0.053 Uiso 1 1 d DG U . . . O4 O 0.5350(3) 0.7514(3) 0.7266(2) 0.0393(5) Uani 1 1 d G . . . . H4A H 0.644101 0.703672 0.749964 0.059 Uiso 1 1 d DG U . . . H4B H 0.538640 0.849842 0.692962 0.059 Uiso 1 1 d DG U . . . O6 O -0.0090(4) 0.8834(3) 0.6206(2) 0.0374(5) Uani 1 1 d . . . . . O7 O 0.1597(3) 0.4330(2) 0.17547(16) 0.0218(4) Uani 1 1 d . . . . . O8 O -0.0642(3) 0.6983(2) 0.19090(17) 0.0278(4) Uani 1 1 d . . . . . N1 N 0.3632(3) 0.7272(3) 0.99142(19) 0.0191(4) Uani 1 1 d . . . . . N2 N 0.5566(3) 0.5496(3) 1.12832(19) 0.0194(4) Uani 1 1 d . . . . . C1 C 0.4780(3) 0.5765(3) 1.0329(2) 0.0164(4) Uani 1 1 d . . . . . C2 C 0.3233(4) 0.8648(3) 1.0518(3) 0.0256(5) Uani 1 1 d . . . . . H2 H 0.242458 0.973516 1.025649 0.031 Uiso 1 1 calc R U . . . C3 C 0.3989(4) 0.8501(4) 1.1518(3) 0.0301(6) Uani 1 1 d . . . . . H3 H 0.370833 0.947110 1.193817 0.036 Uiso 1 1 calc R U . . . C4 C 0.5167(4) 0.6887(3) 1.1881(2) 0.0257(5) Uani 1 1 d . . . . . H4 H 0.570015 0.675828 1.255785 0.031 Uiso 1 1 calc R U . . . C5 C 0.0784(4) 0.7250(3) 0.6287(2) 0.0192(5) Uani 1 1 d . . . . . C6 C 0.0310(4) 0.6115(3) 0.5626(2) 0.0176(4) Uani 1 1 d . . . . . C7 C 0.0382(4) 0.6454(3) 0.4379(2) 0.0185(5) Uani 1 1 d . . . . . H7 H 0.063328 0.743886 0.396256 0.022 Uiso 1 1 calc R U . . . C8 C 0.0085(4) 0.5336(3) 0.3747(2) 0.0175(4) Uani 1 1 d . . . . . C9 C 0.0345(4) 0.5587(3) 0.2369(2) 0.0183(4) Uani 1 1 d . . . . . O5 O 0.3942(5) 0.9756(4) 0.4191(3) 0.0624(8) Uani 1 1 d G . . . . H5A H 0.267201 1.006859 0.429527 0.094 Uiso 1 1 d G U . . . H5B H 0.447920 0.866211 0.412133 0.094 Uiso 1 1 d G U . . . O9 O 0.5076(14) 0.6392(12) 0.4688(8) 0.208(4) Uiso 1 1 d . . . . . H9A H 0.442751 0.657150 0.413895 0.249 Uiso 1 1 d R U . . . H9B H 0.575731 0.530709 0.468995 0.249 Uiso 1 1 d 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 0.02063(19) 0.01783(19) 0.01699(19) -0.00065(12) -0.01020(13) -0.00549(13) O1 0.0246(9) 0.0225(8) 0.0206(8) -0.0035(7) -0.0119(7) -0.0074(7) O2 0.0283(9) 0.0353(10) 0.0162(8) -0.0023(7) -0.0069(7) -0.0149(8) O3 0.0532(13) 0.0160(9) 0.0480(13) 0.0001(8) -0.0368(11) -0.0068(9) O4 0.0254(10) 0.0491(13) 0.0408(12) 0.0197(10) -0.0140(9) -0.0154(10) O6 0.0596(14) 0.0196(9) 0.0464(13) 0.0015(8) -0.0397(11) -0.0105(9) O7 0.0216(8) 0.0278(9) 0.0160(8) -0.0034(7) -0.0052(6) -0.0077(7) O8 0.0471(12) 0.0203(9) 0.0178(9) 0.0017(7) -0.0150(8) -0.0098(8) N1 0.0208(9) 0.0183(9) 0.0192(9) -0.0009(7) -0.0091(8) -0.0051(8) N2 0.0213(10) 0.0209(10) 0.0178(9) -0.0025(7) -0.0090(8) -0.0059(8) C1 0.0171(10) 0.0180(11) 0.0157(10) -0.0011(8) -0.0058(8) -0.0064(8) C2 0.0292(13) 0.0188(11) 0.0285(13) -0.0036(10) -0.0115(11) -0.0042(10) C3 0.0359(15) 0.0233(13) 0.0337(14) -0.0114(11) -0.0148(12) -0.0050(11) C4 0.0287(13) 0.0274(13) 0.0246(12) -0.0077(10) -0.0125(10) -0.0071(10) C5 0.0281(12) 0.0201(11) 0.0143(10) 0.0008(8) -0.0094(9) -0.0114(9) C6 0.0231(11) 0.0182(10) 0.0148(10) -0.0015(8) -0.0081(8) -0.0081(9) C7 0.0258(12) 0.0190(11) 0.0145(10) 0.0012(8) -0.0086(9) -0.0104(9) C8 0.0225(11) 0.0199(11) 0.0126(10) -0.0001(8) -0.0078(8) -0.0082(9) C9 0.0251(11) 0.0217(11) 0.0142(10) 0.0001(8) -0.0081(8) -0.0130(9) O5 0.0669(19) 0.0667(19) 0.0672(19) 0.0232(16) -0.0374(17) -0.0345(16) 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 O2 88.75(7) . . ? O1 Co1 O3 89.25(7) . . ? O1 Co1 N1 165.48(8) . . ? O1 Co1 N2 89.76(7) . 2_667 ? O2 Co1 N1 88.13(8) . . ? O2 Co1 N2 95.21(8) . 2_667 ? O3 Co1 O2 87.27(9) . . ? O3 Co1 N1 104.76(8) . . ? O3 Co1 N2 177.31(9) . 2_667 ? O4 Co1 O1 96.37(9) . . ? O4 Co1 O2 172.82(9) . . ? O4 Co1 O3 87.78(10) . . ? O4 Co1 N1 88.11(9) . . ? O4 Co1 N2 89.85(9) . 2_667 ? N1 Co1 N2 76.41(8) . 2_667 ? C5 O1 Co1 131.23(16) . . ? Co1 O2 H2A 120.9 . . ? Co1 O2 H2B 119.6 . . ? H2A O2 H2B 104.5 . . ? Co1 O3 H3A 121.4 . . ? Co1 O3 H3B 128.1 . . ? H3A O3 H3B 104.5 . . ? Co1 O4 H4A 121.3 . . ? Co1 O4 H4B 122.3 . . ? H4A O4 H4B 104.5 . . ? C1 N1 Co1 115.00(15) . . ? C1 N1 C2 116.7(2) . . ? C2 N1 Co1 128.23(17) . . ? C1 N2 Co1 114.84(16) . 2_667 ? C1 N2 C4 116.6(2) . . ? C4 N2 Co1 128.55(17) . 2_667 ? N1 C1 C1 117.1(3) . 2_667 ? N2 C1 N1 126.4(2) . . ? N2 C1 C1 116.5(3) . 2_667 ? N1 C2 H2 119.4 . . ? N1 C2 C3 121.2(2) . . ? C3 C2 H2 119.4 . . ? C2 C3 H3 121.0 . . ? C4 C3 C2 118.0(2) . . ? C4 C3 H3 121.0 . . ? N2 C4 C3 121.1(2) . . ? N2 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? O1 C5 C6 114.8(2) . . ? O6 C5 O1 125.9(2) . . ? O6 C5 C6 119.4(2) . . ? C7 C6 C5 120.1(2) . . ? C7 C6 C8 120.2(2) . 2_566 ? C8 C6 C5 119.6(2) 2_566 . ? C6 C7 H7 119.9 . . ? C8 C7 C6 120.2(2) . . ? C8 C7 H7 119.9 . . ? C6 C8 C9 119.1(2) 2_566 . ? C7 C8 C6 119.6(2) . 2_566 ? C7 C8 C9 121.1(2) . . ? O7 C9 C8 116.1(2) . . ? O8 C9 O7 124.2(2) . . ? O8 C9 C8 119.6(2) . . ? H5A O5 H5B 109.5 . . ? H9A O9 H9B 104.5 . . ? 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 2.0508(17) . ? Co1 O2 2.0985(19) . ? Co1 O3 2.0802(19) . ? Co1 O4 2.045(2) . ? Co1 N1 2.159(2) . ? Co1 N2 2.175(2) 2_667 ? O1 C5 1.270(3) . ? O2 H2A 0.8600 . ? O2 H2B 0.8605 . ? O3 H3A 0.8596 . ? O3 H3B 0.8602 . ? O4 H4A 0.8598 . ? O4 H4B 0.8599 . ? O6 C5 1.243(3) . ? O7 C9 1.265(3) . ? O8 C9 1.249(3) . ? N1 C1 1.333(3) . ? N1 C2 1.338(3) . ? N2 C1 1.330(3) . ? N2 C4 1.346(3) . ? C1 C1 1.479(4) 2_667 ? C2 H2 0.9400 . ? C2 C3 1.382(4) . ? C3 H3 0.9400 . ? C3 C4 1.381(4) . ? C4 H4 0.9400 . ? C5 C6 1.504(3) . ? C6 C7 1.392(3) . ? C6 C8 1.397(3) 2_566 ? C7 H7 0.9400 . ? C7 C8 1.391(3) . ? C8 C9 1.514(3) . ? O5 H5A 0.8601 . ? O5 H5B 0.8600 . ? O9 H9A 0.8599 . ? O9 H9B 0.8600 . ? 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 C5 O6 19.6(4) . . . . ? Co1 O1 C5 C6 -160.80(16) . . . . ? Co1 N1 C1 N2 177.42(19) . . . . ? Co1 N1 C1 C1 -3.0(3) . . . 2_667 ? Co1 N1 C2 C3 -176.7(2) . . . . ? Co1 N2 C1 N1 177.19(19) 2_667 . . . ? Co1 N2 C1 C1 -2.4(3) 2_667 . . 2_667 ? Co1 N2 C4 C3 -176.8(2) 2_667 . . . ? O1 C5 C6 C7 -127.6(2) . . . . ? O1 C5 C6 C8 48.5(3) . . . 2_566 ? O6 C5 C6 C7 52.0(4) . . . . ? O6 C5 C6 C8 -131.8(3) . . . 2_566 ? N1 C2 C3 C4 -0.2(4) . . . . ? C1 N1 C2 C3 0.2(4) . . . . ? C1 N2 C4 C3 0.4(4) . . . . ? C2 N1 C1 N2 0.1(4) . . . . ? C2 N1 C1 C1 179.7(3) . . . 2_667 ? C2 C3 C4 N2 -0.2(4) . . . . ? C4 N2 C1 N1 -0.4(4) . . . . ? C4 N2 C1 C1 180.0(3) . . . 2_667 ? C5 C6 C7 C8 175.4(2) . . . . ? C6 C7 C8 C6 0.7(4) . . . 2_566 ? C6 C7 C8 C9 -174.3(2) . . . . ? C6 C8 C9 O7 -52.2(3) 2_566 . . . ? C6 C8 C9 O8 128.4(3) 2_566 . . . ? C7 C8 C9 O7 122.8(3) . . . . ? C7 C8 C9 O8 -56.6(3) . . . . ? C8 C6 C7 C8 -0.7(4) 2_566 . . . ?