#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:59:01 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266095 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707197.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_7707197 loop_ _publ_author_name 'Liang, Shuai' 'Ge, Fa-Yuan' 'Ren, Shuang-Shuang' 'Lei, Ming-Yuan' 'Gao, Xiang-Jing' 'Zheng, He-Gen' _publ_section_title ; Molecular engineering in a family of pillared-layered metal-organic frameworks for tuning gas adsorption behavior. ; _journal_issue 21 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7409 _journal_page_last 7416 _journal_paper_doi 10.1039/d1dt00431j _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C11 H10 Co N2 O6, 2(H2 O)' _chemical_formula_sum 'C11 H14 Co N2 O8' _chemical_formula_weight 361.17 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _audit_creation_date 2021-01-16 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2021-02-01 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.0748(9) _cell_length_b 7.2456(4) _cell_length_c 21.3863(10) _cell_measurement_reflns_used 6626 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 2.39 _cell_volume 2645.9(2) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0599 _diffrn_reflns_av_unetI/netI 0.0326 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 22252 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.531 _diffrn_reflns_theta_min 2.247 _exptl_absorpt_coefficient_mu 1.344 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6477 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1183 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.8687. The \l/2 correction factor is 0.00150. ; _exptl_crystal_density_diffrn 1.813 _exptl_crystal_description block _exptl_crystal_F_000 1480 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.443 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3050 _refine_ls_number_restraints 13 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0305 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+2.3326P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0641 _refine_ls_wR_factor_ref 0.0701 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2390 _reflns_number_total 3050 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00431j2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7707197--7707200.cif.' _cod_database_code 7707197 _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 0.855 _shelx_estimated_absorpt_t_min 0.739 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All N(H) groups, All O(H,H) groups 2. Restrained distances N1-H1 0.86 with sigma of 0.01 O1W-H1WB = O1W-H1WA = O2W-H2WA = O2W-H2WB = H3WA-O3W = O3W-H3WB 0.85 with sigma of 0.01 H1WB-H1WA = H4WA-H4WB = H2WA-H2WB = H3WA-H3WB 1.39 with sigma of 0.01 O4W-H4WB = O4W-H4WA 0.85 with sigma of 0.01 3.a Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C7(H7), C9(H9), C11(H11) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in Pbca 11.res created by SHELXL-2018/3 at 21:47:20 on 16-Jan-2021 CELL 0.71073 17.0748 7.2456 21.3863 90 90 90 ZERR 8 0.0009 0.0004 0.001 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Co N O UNIT 88 112 8 16 64 EQIV $1 1-X,1-Y,1-Z EQIV $2 1.5-X,0.5+Y,+Z EQIV $3 1.5-X,-0.5+Y,+Z EQIV $4 1-X,-Y,1-Z EQIV $5 -0.5+X,+Y,0.5-Z EQIV $6 1-X,-0.5+Y,0.5-Z EQIV $7 +X,0.5-Y,-0.5+Z DFIX 0.86 0.01 N1 H1 DFIX 0.85 0.01 O1W H1Wb O1W H1Wa O2W H2Wa O2W H2Wb H3Wa O3W O3W H3Wb DFIX 1.39 0.01 H1Wb H1Wa H4Wa H4Wb H2Wa H2Wb H3Wa H3Wb DFIX 0.85 0.01 O4W H4Wb O4W H4Wa L.S. 10 PLAN 5 SIZE 0.24 0.16 0.12 TEMP 23 CONF HTAB O1W O1_$1 HTAB O1W O3_$2 HTAB O2W O3_$3 HTAB O2W O3W_$4 HTAB O3W O4W HTAB O3W O1 HTAB O4W O4_$5 HTAB O4W O3W_$6 HTAB N1 O2_$7 BOND $H htab LIST 6 MORE -1 fmap 2 acta REM REM REM WGHT 0.026000 2.332600 FVAR 0.25536 CO1 3 0.586250 0.275811 0.569925 11.00000 0.00735 0.01522 = 0.00736 0.00028 -0.00008 0.00029 O1W 5 0.559722 0.551262 0.559405 11.00000 0.01248 0.01710 = 0.01462 0.00271 0.00402 0.00321 H1WA 2 0.513460 0.587137 0.567073 11.00000 -1.50000 H1WB 2 0.574402 0.600370 0.525216 11.00000 -1.50000 O1 5 0.585104 0.301439 0.425333 11.00000 0.00895 0.03894 = 0.01490 -0.00593 0.00073 0.00179 O2 5 0.671366 0.308800 0.503135 11.00000 0.01228 0.02839 = 0.00828 0.00147 0.00094 0.00029 O2W 5 0.599652 -0.012816 0.561046 11.00000 0.01656 0.01823 = 0.01098 -0.00170 -0.00021 -0.00118 H2WA 2 0.582656 -0.058037 0.527301 11.00000 -1.50000 H2WB 2 0.572809 -0.053671 0.591513 11.00000 -1.50000 O3 5 0.955727 0.284941 0.458078 11.00000 0.01252 0.01944 = 0.00947 -0.00058 -0.00308 0.00066 O3W 5 0.487662 0.148490 0.340829 11.00000 0.01782 0.02205 = 0.01701 -0.00469 -0.00087 -0.00171 H3WA 2 0.499396 0.075691 0.311798 11.00000 -1.50000 H3WB 2 0.527133 0.177425 0.362437 11.00000 -1.50000 O4 5 0.995785 0.235867 0.362392 11.00000 0.00770 0.01951 = 0.01118 -0.00034 0.00103 0.00093 O4W 5 0.499282 -0.029715 0.231091 11.00000 0.04605 0.02187 = 0.01582 0.00204 -0.00134 0.00489 H4WA 2 0.495005 0.054179 0.203585 11.00000 -1.50000 H4WB 2 0.506422 -0.133048 0.212925 11.00000 -1.50000 N1 4 0.750643 0.207327 0.124342 11.00000 0.01008 0.04067 = 0.00844 -0.00565 0.00154 0.00025 H1 2 0.765207 0.184523 0.086804 11.00000 -1.50000 N2 4 0.673384 0.217746 0.137319 11.00000 0.00741 0.02286 = 0.00946 -0.00019 0.00051 -0.00053 C1 1 0.653974 0.303632 0.445797 11.00000 0.01067 0.01378 = 0.01237 -0.00009 0.00265 0.00050 C2 1 0.720274 0.295924 0.399685 11.00000 0.01050 0.01155 = 0.01019 0.00087 0.00151 0.00126 C3 1 0.797535 0.291692 0.420517 11.00000 0.01257 0.01458 = 0.00787 -0.00092 -0.00095 -0.00042 AFIX 43 H3 2 0.808431 0.297798 0.463074 11.00000 -1.20000 AFIX 0 C4 1 0.858211 0.278338 0.377584 11.00000 0.00891 0.01294 = 0.01091 -0.00062 -0.00040 -0.00078 C5 1 0.841875 0.268277 0.313726 11.00000 0.00841 0.01536 = 0.00995 0.00113 0.00176 0.00062 AFIX 43 H5 2 0.882878 0.259281 0.285264 11.00000 -1.20000 AFIX 0 C6 1 0.764551 0.271556 0.291971 11.00000 0.01150 0.01254 = 0.00913 0.00058 -0.00044 0.00023 C7 1 0.704919 0.287007 0.336142 11.00000 0.00801 0.01689 = 0.01215 -0.00051 -0.00302 0.00013 AFIX 43 H7 2 0.653216 0.291471 0.322551 11.00000 -1.20000 AFIX 0 C8 1 0.940469 0.266666 0.400618 11.00000 0.01026 0.01045 = 0.01055 0.00232 -0.00088 0.00035 C9 1 0.794783 0.226320 0.175367 11.00000 0.00843 0.03956 = 0.01211 -0.00359 -0.00104 -0.00031 AFIX 43 H9 2 0.849197 0.222896 0.176879 11.00000 -1.20000 AFIX 0 C10 1 0.745309 0.251882 0.225339 11.00000 0.00901 0.01564 = 0.00986 0.00002 -0.00076 0.00046 C11 1 0.670212 0.245064 0.198699 11.00000 0.01073 0.02467 = 0.00965 -0.00031 -0.00003 0.00020 AFIX 43 H11 2 0.623958 0.258066 0.221234 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_a.res in Pbca REM wR2 = 0.0701, GooF = S = 1.036, Restrained GooF = 1.034 for all data REM R1 = 0.0305 for 2390 Fo > 4sig(Fo) and 0.0484 for all 3050 data REM 226 parameters refined using 13 restraints END WGHT 0.0260 2.3326 REM Instructions for potential hydrogen bonds HTAB O1W O1_$1 HTAB O1W O3_$2 HTAB O2W O3_$3 HTAB O2W O3W_$4 HTAB O3W O4W HTAB O3W O1 HTAB O4W O4_$5 HTAB O4W O3W_$6 HTAB N1 O2_$7 EQIV $11 x+1/2, y, -z+1/2 HTAB C9 O3W_$11 REM Highest difference peak 0.443, deepest hole -0.313, 1-sigma level 0.071 Q1 1 0.8990 0.2705 0.3899 11.00000 0.05 0.44 Q2 1 0.8017 0.3045 0.3061 11.00000 0.05 0.34 Q3 1 0.6906 0.2929 0.4206 11.00000 0.05 0.32 Q4 1 0.7083 0.2605 0.2181 11.00000 0.05 0.31 Q5 1 0.8350 0.3168 0.3996 11.00000 0.05 0.30 ; _shelx_res_checksum 15616 _shelx_hkl_file ; 0 1 0 -0.20 0.80 0 1 0 -0.60 0.70 0 -1 0 0.30 0.40 0 -1 0 1.60 1.00 0 -1 0 0.30 0.70 0 1 0 -0.40 0.40 0 3 0 2.00 2.30 0 3 0 1.60 2.10 0 3 0 0.40 1.10 0 -3 0 3.20 1.80 0 -3 0 3.50 2.80 0 4 0 9375.96 264.47 0 4 0 9999.00 264.97 0 4 0 9535.25 266.77 0 5 0 6.50 2.70 0 6 0 761.62 26.60 0 6 0 856.01 30.60 0 7 0 -1.30 6.20 0 7 0 8.50 4.30 0 8 0 17.10 5.60 0 8 0 26.40 9.80 0 9 0 4.50 10.00 0 9 0 8.70 6.40 -1 1 0 -2.50 1.20 -1 -1 0 -4.10 0.40 -1 1 0 -3.40 0.50 1 1 0 -3.10 0.40 1 1 0 -2.90 1.10 -1 1 0 -2.60 0.70 1 -1 0 -3.50 0.50 1 -1 0 -4.40 0.60 -1 -1 0 -5.30 0.90 1 -1 0 -2.60 1.30 -1 2 0 0.20 2.50 -1 2 0 0.30 1.00 1 -2 0 1.90 2.50 -1 -2 0 -4.30 2.30 1 2 0 -2.80 0.90 1 2 0 -3.50 2.30 1 -2 0 0.70 1.00 1 -3 0 3.30 2.30 1 -3 0 -0.30 2.40 1 3 0 -1.80 2.40 -1 3 0 -1.30 1.20 -1 3 0 -1.00 2.00 -1 3 0 -2.40 2.70 -1 -3 0 1.80 3.10 1 3 0 0.80 1.20 -1 4 0 -5.10 3.60 1 4 0 0.30 2.90 -1 4 0 -2.70 1.50 1 -4 0 3.00 2.60 1 4 0 -3.00 1.60 -1 4 0 -1.30 2.80 -1 5 0 -3.20 4.50 -1 5 0 1.70 2.30 1 5 0 -4.70 3.90 1 5 0 0.70 2.20 -1 5 0 0.30 3.60 -1 6 0 1.00 3.20 1 6 0 -1.10 5.60 -1 6 0 0.10 4.80 1 6 0 2.70 3.30 1 7 0 1.40 7.00 -1 7 0 -5.30 3.80 -1 7 0 14.00 6.30 1 7 0 -2.40 3.50 1 8 0 4.70 5.00 -1 8 0 7.60 7.80 1 8 0 -0.10 8.80 -1 8 0 1.90 5.20 -1 9 0 3.40 6.00 1 9 0 -14.20 10.10 1 9 0 0.30 5.90 -1 9 0 14.20 10.10 2 0 0 246.38 9.60 2 0 0 268.97 7.60 -2 0 0 242.18 7.90 2 0 0 255.57 7.90 -2 0 0 270.07 9.00 -2 -1 0 2364.76 64.99 -2 1 0 2253.37 65.09 -2 -1 0 2392.16 66.49 2 -1 0 2389.36 67.29 2 1 0 2307.17 64.99 2 1 0 2339.67 66.49 -2 1 0 2462.55 67.39 -2 -1 0 2532.95 65.49 -2 1 0 2272.77 64.69 2 -1 0 2438.36 65.19 2 -1 0 2288.87 64.69 -2 2 0 2077.29 60.69 -2 -2 0 2213.18 60.69 2 -2 0 2221.88 62.89 2 -2 0 2240.28 60.69 -2 2 0 2086.49 60.79 -2 2 0 2355.06 63.69 2 2 0 2155.88 62.69 2 -2 0 2121.79 60.79 2 2 0 2080.19 60.59 -2 -2 0 2238.18 62.89 2 -3 0 1780.02 52.29 -2 3 0 1676.43 49.99 -2 3 0 1883.91 53.19 -2 3 0 1714.33 50.69 2 3 0 1720.43 49.90 2 3 0 1760.62 52.69 2 -3 0 1778.82 50.79 2 -4 0 6.50 3.70 2 -4 0 1.50 3.10 2 4 0 2.90 2.90 2 4 0 -2.80 1.40 -2 4 0 9.30 4.60 -2 4 0 1.40 1.90 2 5 0 18.30 3.30 2 5 0 22.30 5.80 -2 5 0 16.40 4.10 -2 5 0 16.30 6.20 2 6 0 -6.40 5.20 -2 6 0 1.80 3.30 -2 6 0 2.10 4.40 2 6 0 8.30 3.40 2 7 0 10.00 8.00 -2 7 0 8.50 4.00 2 7 0 15.60 4.50 -2 7 0 11.00 6.40 2 8 0 14.00 9.10 -2 8 0 18.00 6.20 2 8 0 14.80 5.10 -2 8 0 36.20 9.30 2 9 0 44.10 12.30 -2 9 0 36.50 7.90 2 9 0 25.30 6.20 -2 9 0 22.00 10.40 -3 0 0 -0.50 0.40 3 0 0 -0.10 1.70 -3 0 0 0.70 1.80 3 0 0 -1.00 0.80 3 0 0 0.60 0.60 -3 0 0 0.00 0.90 3 -1 0 1.10 0.70 -3 1 0 -0.10 2.40 3 1 0 -0.50 1.70 -3 -1 0 -1.90 1.50 3 1 0 -1.80 1.50 3 -1 0 2.10 2.20 -3 1 0 -0.40 0.70 -3 -1 0 -0.10 1.50 -3 -1 0 2.10 1.00 -3 -2 0 -0.60 1.00 3 2 0 -1.60 0.70 3 -2 0 -0.10 1.30 3 2 0 -1.50 2.00 -3 -2 0 -0.10 2.30 -3 2 0 -1.10 0.90 3 -2 0 1.00 2.60 -3 2 0 3.80 3.10 -3 2 0 -2.10 1.00 3 -2 0 -1.40 1.10 -3 -2 0 -0.90 1.10 3 -3 0 0.30 2.00 -3 3 0 -8.20 4.00 3 3 0 0.20 2.60 -3 3 0 -3.00 1.70 3 3 0 -1.30 1.10 -3 3 0 0.60 1.30 3 -3 0 3.20 3.10 -3 4 0 2.90 1.90 3 -4 0 1.80 3.10 3 4 0 -1.50 1.50 3 4 0 -5.70 3.10 3 -4 0 0.50 3.70 -3 4 0 -2.10 2.30 -3 4 0 2.80 6.20 -3 5 0 2.00 3.20 3 -5 0 -5.30 3.90 3 5 0 -2.80 4.90 3 5 0 -1.40 2.10 -3 5 0 -1.90 2.50 -3 6 0 -1.00 3.30 -3 6 0 -1.10 4.00 3 6 0 -6.60 6.10 3 6 0 -1.90 3.10 3 7 0 5.30 3.80 -3 7 0 2.80 3.70 -3 7 0 5.00 5.50 3 7 0 -6.80 8.00 3 8 0 6.20 9.00 3 8 0 -1.30 4.00 -3 8 0 -0.20 5.50 -3 9 0 6.90 9.90 -3 9 0 4.00 6.40 3 9 0 -9.90 5.30 3 9 0 16.70 12.60 4 0 0 315.87 12.80 4 0 0 333.27 10.00 -4 0 0 322.87 9.80 -4 0 0 310.37 10.70 -4 0 0 326.07 13.00 4 0 0 318.77 10.70 4 -1 0 10.30 4.40 -4 1 0 2.20 3.20 4 -1 0 5.00 1.20 -4 1 0 4.80 1.00 4 1 0 0.50 2.40 -4 -1 0 5.10 1.20 4 1 0 4.60 1.30 -4 1 0 4.90 1.30 -4 -1 0 0.40 2.60 -4 -1 0 12.20 3.20 4 1 0 8.70 3.10 4 -2 0 13.90 1.50 -4 -2 0 12.40 3.40 -4 -2 0 15.50 2.40 -4 2 0 14.40 4.40 4 -2 0 11.80 3.90 -4 -2 0 11.90 1.60 4 2 0 15.10 3.30 4 -2 0 13.10 1.90 -4 2 0 12.10 1.40 -4 2 0 14.00 2.00 -4 3 0 568.34 18.00 -4 3 0 551.44 17.40 4 3 0 561.44 17.60 4 3 0 574.84 21.00 -4 3 0 557.54 23.10 4 -3 0 581.14 21.90 4 -3 0 574.14 17.80 4 4 0 80.99 4.70 -4 4 0 84.89 5.30 4 -4 0 84.89 8.80 4 4 0 65.69 8.10 -4 4 0 78.19 5.40 4 -4 0 82.39 6.30 4 -5 0 33.40 6.10 -4 5 0 30.00 4.10 4 5 0 28.30 7.10 4 -5 0 16.80 5.90 -4 5 0 30.80 4.60 -4 6 0 -0.60 3.10 4 6 0 13.00 6.90 -4 6 0 0.30 3.60 4 6 0 2.90 2.90 -4 7 0 129.59 10.30 4 7 0 111.99 8.50 -4 7 0 123.79 9.40 4 7 0 120.69 15.10 -4 8 0 -2.30 6.70 -4 8 0 -1.30 5.00 4 8 0 -3.10 4.80 4 8 0 4.20 9.40 4 9 0 0.90 5.40 -4 9 0 9.40 6.40 4 9 0 10.70 12.60 -5 0 0 -1.30 0.70 5 0 0 -0.10 1.40 -5 0 0 -1.90 2.70 -5 0 0 -3.70 1.50 5 0 0 -5.70 2.80 5 0 0 -1.30 0.80 -5 -1 0 0.10 0.90 -5 -1 0 7.50 2.60 -5 1 0 -1.40 0.90 5 1 0 4.50 2.30 5 -1 0 1.60 2.80 -5 1 0 1.40 0.90 -5 -1 0 0.90 2.70 5 1 0 -0.80 1.30 -5 1 0 0.80 3.60 5 -1 0 0.30 1.00 -5 -2 0 -5.40 2.30 -5 -2 0 1.20 1.30 -5 2 0 -0.80 1.10 5 2 0 -4.00 1.80 -5 -2 0 0.30 1.20 5 -2 0 0.50 3.70 -5 2 0 2.10 4.80 5 2 0 -2.60 2.30 5 -3 0 3.50 4.00 5 3 0 1.20 1.10 -5 3 0 1.60 1.30 5 -3 0 -1.60 1.40 -5 3 0 -1.90 1.40 5 3 0 -3.40 2.60 5 -4 0 -2.50 2.90 5 -4 0 3.00 4.40 5 4 0 -0.30 1.50 -5 4 0 1.50 2.10 5 4 0 -6.00 3.70 -5 4 0 0.80 1.90 -5 5 0 -4.40 2.60 5 5 0 3.60 5.10 -5 5 0 3.70 2.90 5 5 0 -0.50 2.30 5 -5 0 -5.90 4.60 5 -5 0 -3.60 4.80 -5 6 0 -0.20 3.30 5 6 0 -1.70 6.50 5 6 0 -0.20 2.90 -5 6 0 6.50 4.00 -5 7 0 2.10 4.30 5 7 0 2.90 3.40 -5 7 0 4.90 4.60 5 7 0 2.20 8.70 5 8 0 6.00 10.00 -5 8 0 1.10 5.00 5 8 0 2.20 4.90 5 9 0 10.90 13.40 -5 9 0 5.60 6.20 5 9 0 -4.40 5.00 6 0 0 369.56 15.80 -6 0 0 363.56 11.80 6 0 0 360.96 12.00 -6 0 0 371.46 13.00 6 0 0 383.96 13.00 -6 0 0 368.86 16.30 6 -1 0 658.73 24.00 -6 -1 0 647.54 22.70 -6 -1 0 608.44 19.20 6 1 0 634.34 21.20 -6 -1 0 615.94 21.20 6 1 0 612.74 19.80 -6 1 0 638.64 19.00 6 -1 0 636.34 19.00 6 1 0 619.04 22.00 -6 1 0 630.44 18.70 -6 -2 0 246.98 9.80 -6 2 0 247.48 9.00 -6 -2 0 250.77 11.40 6 2 0 265.67 12.00 6 2 0 256.77 10.50 6 -2 0 243.38 13.70 -6 -3 0 43.40 4.50 -6 -3 0 35.30 3.90 -6 3 0 31.90 3.20 6 -3 0 30.00 6.20 6 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5.10 0 3 24 -21.70 14.60 0 -3 24 -16.90 12.90 0 -4 24 77.69 8.80 0 -4 24 62.79 18.70 0 4 24 68.89 20.90 1 0 24 2.80 13.20 -1 0 24 -2.90 11.20 -1 -1 24 54.79 5.60 -1 -1 24 49.90 15.40 1 1 24 79.19 17.30 1 -1 24 43.80 15.70 -1 1 24 56.19 16.70 1 2 24 0.50 15.30 -1 -2 24 18.10 15.10 -1 -2 24 11.70 4.20 1 -2 24 12.20 14.20 -1 2 24 13.30 15.10 1 3 24 50.09 18.70 -1 -3 24 73.39 7.70 -1 -3 24 66.19 17.60 -1 3 24 66.09 19.70 1 -3 24 97.69 20.10 1 -3 24 71.39 6.70 -1 -4 24 25.80 17.90 1 4 24 -12.00 15.50 -1 -4 24 7.00 6.70 -1 4 24 20.90 18.40 1 -4 24 35.70 18.50 1 -4 24 10.90 6.40 -2 0 24 162.78 21.40 -2 0 24 197.58 8.50 2 0 24 202.18 23.00 -2 -1 24 33.40 15.40 2 1 24 44.50 17.00 -2 -1 24 48.10 5.10 -2 1 24 33.10 13.50 2 -1 24 15.90 14.10 -2 -2 24 16.20 4.40 -2 -2 24 6.20 14.20 2 2 24 -6.10 13.00 -2 2 24 4.60 14.10 2 -2 24 14.10 13.80 2 3 24 79.99 19.10 -2 -3 24 55.39 7.00 -2 -3 24 72.29 18.80 2 -3 24 60.29 16.70 -2 3 24 71.49 19.30 -2 -4 24 78.99 20.90 -2 -4 24 70.49 9.10 2 4 24 88.89 21.80 -2 4 24 86.39 21.50 2 -4 24 71.99 18.50 2 -4 24 70.89 8.40 -3 0 24 361.76 13.40 3 0 24 355.36 28.00 -3 0 24 337.07 29.90 3 1 24 93.89 19.70 -3 -1 24 115.99 20.00 -3 -1 24 95.79 7.40 -3 1 24 105.19 6.50 -3 1 24 99.79 18.40 3 -1 24 109.99 18.10 -3 -2 24 395.96 15.80 3 2 24 392.36 32.50 -3 -2 24 373.96 32.40 3 -2 24 390.56 30.80 -3 2 24 382.86 30.90 -3 -3 24 56.09 7.30 -3 -3 24 23.80 17.30 3 3 24 36.50 17.60 3 -3 24 20.30 15.20 -3 3 24 30.20 17.40 -3 -4 24 139.99 23.80 -3 -4 24 171.88 13.60 3 4 24 138.99 22.80 3 -4 24 169.18 21.80 -3 4 24 133.69 22.30 -4 0 24 66.99 16.60 4 0 24 48.10 15.70 -4 0 24 61.09 6.20 -4 -1 24 39.70 5.40 4 1 24 17.60 16.30 -4 -1 24 65.69 15.80 -4 1 24 46.00 15.70 4 -1 24 39.70 14.10 -4 1 24 29.50 4.50 -4 -2 24 25.40 16.60 4 2 24 65.09 18.70 -4 -2 24 51.09 6.50 -4 2 24 34.60 4.80 -4 2 24 46.40 16.30 4 -2 24 50.79 14.70 -4 -3 24 41.10 17.10 -4 -3 24 52.19 7.20 4 3 24 50.69 18.40 -4 3 24 51.09 18.90 4 -3 24 41.10 16.20 -4 -4 24 12.90 7.00 4 4 24 9.90 16.40 -4 -4 24 21.50 16.70 -4 4 24 20.30 19.00 4 -4 24 17.60 16.10 -5 0 24 38.90 5.30 -5 0 24 39.60 16.00 5 0 24 22.10 17.10 -5 -1 24 189.78 24.60 5 1 24 191.38 24.60 -5 -1 24 205.98 11.00 -5 1 24 229.08 25.70 -5 1 24 213.48 10.40 5 -1 24 210.88 24.40 5 2 24 59.19 18.20 -5 -2 24 43.40 17.00 -5 -2 24 54.59 6.80 5 -2 24 43.80 14.60 -5 2 24 46.70 5.60 -5 2 24 55.79 17.60 -5 -3 24 88.69 10.50 -5 -3 24 99.59 21.30 5 3 24 92.19 20.70 5 -3 24 65.19 16.60 -5 3 24 94.89 8.70 -5 3 24 101.79 22.30 5 4 24 17.60 18.00 -5 -4 24 3.30 17.20 -5 -4 24 18.80 7.80 -5 4 24 3.90 17.00 5 -4 24 -7.30 22.50 5 -4 24 19.50 15.70 -6 0 24 65.99 7.70 -6 0 24 96.59 19.30 6 0 24 62.29 18.00 6 1 24 1.80 15.00 -6 -1 24 10.40 4.70 -6 -1 24 17.00 15.50 6 -1 24 5.40 15.20 -6 1 24 -1.80 12.50 -6 1 24 5.50 4.20 -6 -2 24 30.80 16.00 -6 -2 24 21.30 5.80 6 2 24 17.80 15.70 -6 2 24 26.30 15.00 6 -2 24 22.40 13.80 -6 2 24 23.30 5.20 6 3 24 2.30 15.70 -6 -3 24 2.80 17.40 -6 -3 24 -0.50 5.60 -6 3 24 10.80 5.30 -6 3 24 -13.10 14.60 6 -3 24 -3.10 14.40 -6 4 24 20.50 6.10 7 0 24 44.10 18.20 -7 0 24 60.69 6.70 -7 0 24 58.09 17.00 -7 -1 24 198.38 11.80 7 1 24 205.78 26.50 -7 -1 24 201.78 25.40 -7 1 24 211.48 11.40 7 -1 24 189.28 24.80 -7 1 24 214.38 28.60 7 2 24 67.59 18.70 -7 -2 24 66.79 7.80 -7 -2 24 52.69 20.40 -7 2 24 60.99 17.50 7 -2 24 35.60 16.20 -7 2 24 62.09 6.80 -7 -3 24 85.29 9.70 7 3 24 63.29 18.90 -7 -3 24 97.39 22.20 -7 3 24 66.59 19.70 7 -3 24 146.99 29.90 -7 3 24 121.19 9.70 7 -3 24 92.19 18.60 -8 0 24 -1.30 4.40 -8 0 24 -18.10 13.80 8 0 24 -15.60 14.20 8 1 24 100.19 20.20 -8 -1 24 95.89 9.80 -8 -1 24 56.99 18.40 -8 1 24 96.29 8.80 8 -1 24 83.49 18.10 -8 1 24 97.89 19.90 -8 -2 24 -0.10 5.60 -8 -2 24 13.90 16.80 8 2 24 -13.40 13.80 8 -2 24 7.60 21.70 8 -2 24 -37.50 14.30 -8 2 24 -14.40 14.80 -8 2 24 2.40 4.80 8 3 24 110.39 20.20 -8 -3 24 52.19 21.00 -8 -3 24 118.49 12.80 -8 3 24 82.49 8.30 -8 3 24 42.80 17.20 8 -3 24 42.00 26.60 8 -3 24 74.29 18.80 9 0 24 27.90 15.90 -9 0 24 51.39 18.60 9 0 24 14.70 22.10 -9 0 24 38.00 6.20 -9 -1 24 -1.60 5.10 -9 -1 24 6.90 16.60 9 1 24 1.90 15.30 -9 1 24 -3.10 15.80 -9 1 24 -4.80 4.90 9 -1 24 -1.00 19.90 9 -1 24 -1.50 15.00 -9 -2 24 63.89 22.10 -9 -2 24 52.39 8.50 9 2 24 76.19 18.60 9 -2 24 33.50 23.30 -9 2 24 60.49 20.40 9 -2 24 41.10 17.60 -9 2 24 50.89 7.00 10 0 24 14.30 23.50 -10 0 24 34.30 6.50 -10 0 24 42.30 19.00 10 0 24 43.00 16.00 10 1 24 37.70 24.20 10 1 24 20.90 16.20 -10 -1 24 30.70 7.60 -10 -1 24 63.29 20.10 -10 1 24 20.00 18.60 10 -1 24 33.60 17.30 -10 1 24 35.90 6.80 10 -1 24 55.59 23.00 -10 -2 24 -12.90 6.20 10 2 24 30.50 16.40 10 2 24 20.70 23.90 -10 -2 24 8.10 16.90 -10 2 24 -3.80 5.60 10 -2 24 18.60 24.70 -10 2 24 -2.40 15.30 10 -2 24 -33.50 15.10 11 0 24 65.39 26.10 11 0 24 50.99 18.00 -11 0 24 58.59 19.70 -11 0 24 35.50 6.90 0 0 25 18.50 13.70 0 -1 25 -10.00 11.60 0 1 25 -6.90 13.30 0 2 25 -5.20 16.20 0 -2 25 5.60 14.90 0 3 25 -26.70 16.90 0 -3 25 -0.90 15.90 0 -4 25 62.09 21.30 0 4 25 72.29 21.40 0 -4 25 81.99 9.20 -1 0 25 -5.90 12.90 1 0 25 8.30 13.50 -1 -1 25 -8.20 13.30 1 1 25 -0.20 15.60 -1 1 25 4.50 14.80 1 -1 25 14.10 13.80 -1 -2 25 19.00 15.30 -1 -2 25 3.00 6.40 1 2 25 -0.50 15.60 1 -2 25 14.50 13.70 -1 2 25 4.80 17.40 -1 -3 25 24.80 5.70 1 3 25 27.30 17.30 -1 -3 25 21.00 16.60 -1 3 25 22.40 17.60 1 -3 25 20.60 16.20 -1 -4 25 5.00 6.60 1 4 25 -17.50 19.00 -1 -4 25 -3.10 17.80 -1 4 25 0.70 18.90 1 -4 25 1.00 16.80 2 0 25 11.20 13.20 -2 0 25 22.30 15.40 -2 -1 25 2.10 4.50 -2 -1 25 11.10 13.00 2 1 25 -18.20 14.70 -2 1 25 17.20 13.90 2 -1 25 14.10 13.00 -2 -2 25 -23.90 14.40 -2 -2 25 13.40 4.60 2 2 25 -15.20 15.10 2 -2 25 23.10 14.90 -2 2 25 9.70 16.80 -2 -3 25 76.09 21.40 2 3 25 33.70 18.70 -2 -3 25 37.30 6.60 2 -3 25 29.80 16.90 -2 3 25 33.00 19.10 -2 -4 25 37.40 7.90 -2 -4 25 7.10 18.60 2 -4 25 6.50 16.70 -3 0 25 0.60 4.40 -3 0 25 -1.50 13.30 3 0 25 -5.50 14.50 -3 -1 25 7.90 3.70 3 1 25 32.60 16.80 -3 -1 25 10.70 15.60 3 -1 25 13.70 14.40 -3 1 25 33.70 15.40 -3 -2 25 7.00 4.70 -3 -2 25 -9.00 14.80 3 2 25 -16.10 13.80 3 -2 25 11.30 13.90 -3 2 25 25.40 15.60 3 3 25 -17.60 17.70 -3 -3 25 -5.20 15.90 -3 -3 25 -1.10 5.50 3 -3 25 -18.00 13.70 -3 3 25 3.40 18.10 4 0 25 -24.20 13.80 -4 0 25 3.60 13.90 -4 0 25 1.00 3.60 -4 -1 25 -3.50 14.70 -4 -1 25 -2.70 4.30 4 1 25 -36.50 14.90 4 -1 25 8.00 13.60 -4 1 25 -4.90 15.50 -4 1 25 -4.30 3.90 -4 -2 25 12.60 5.50 4 2 25 17.50 17.20 -4 -2 25 7.70 15.40 -4 2 25 19.40 15.80 4 -2 25 18.90 13.80 4 3 25 35.20 19.90 -4 -3 25 23.80 6.10 -4 -3 25 22.30 18.40 -4 3 25 1.40 17.90 4 -3 25 -15.70 14.00 -5 0 25 -4.90 4.00 5 0 25 -5.30 15.40 -5 0 25 -3.60 14.00 -5 -1 25 18.30 17.00 5 1 25 -7.80 15.90 -5 -1 25 8.00 4.90 5 -1 25 -7.30 14.10 -5 1 25 11.60 4.50 -5 1 25 24.40 15.30 -5 -2 25 13.90 5.30 5 2 25 -5.40 15.40 -5 -2 25 7.80 15.70 -5 2 25 34.50 18.00 -5 2 25 15.60 5.60 5 -2 25 20.90 14.30 -5 -3 25 32.20 18.50 5 3 25 1.50 18.00 -5 -3 25 8.30 6.10 -5 3 25 -5.40 16.60 5 -3 25 19.40 14.60 -6 0 25 1.10 15.90 6 0 25 -18.60 15.00 -6 0 25 1.80 4.40 6 1 25 -29.40 15.20 -6 -1 25 -6.60 16.00 -6 -1 25 -7.50 4.80 -6 1 25 -1.50 4.20 -6 1 25 3.40 15.10 6 -1 25 -24.10 13.90 -6 -2 25 33.90 17.90 -6 -2 25 28.50 6.30 6 2 25 35.00 19.50 -6 2 25 45.10 16.10 6 -2 25 32.90 15.90 -6 2 25 29.40 5.60 6 3 25 12.90 17.20 -6 -3 25 -2.70 6.10 -6 -3 25 6.30 19.40 -6 3 25 -0.60 18.10 6 -3 25 -16.70 14.50 -6 3 25 -12.20 8.10 -7 0 25 3.60 4.60 -7 0 25 8.00 14.40 7 0 25 -27.10 15.40 7 1 25 1.60 16.40 -7 -1 25 3.30 5.00 -7 -1 25 -14.50 16.20 -7 1 25 -9.70 14.60 7 -1 25 -8.50 15.00 -7 1 25 6.30 4.90 7 2 25 22.80 16.60 -7 -2 25 -1.00 5.30 -7 -2 25 17.00 16.90 -7 2 25 -1.60 14.60 7 -2 25 -2.90 15.10 -7 2 25 0.30 5.30 -8 0 25 -2.30 4.60 8 0 25 -28.50 15.30 -8 0 25 -15.30 14.10 -8 -1 25 1.60 5.00 8 1 25 -9.40 15.40 -8 -1 25 11.70 16.90 -8 1 25 0.40 5.00 -8 1 25 8.80 15.90 8 -1 25 -19.10 14.40 -8 -2 25 -18.90 15.40 -8 -2 25 -10.80 5.80 8 2 25 22.50 17.50 8 -2 25 -5.40 22.50 8 -2 25 -31.60 15.20 -8 2 25 4.90 5.50 -8 2 25 -12.10 15.70 -9 0 25 2.80 5.30 9 0 25 -4.60 16.70 9 0 25 10.20 23.80 -9 0 25 1.60 16.80 9 1 25 36.40 17.80 -9 -1 25 30.00 19.50 -9 -1 25 6.90 5.60 9 -1 25 15.70 22.70 9 -1 25 -9.90 16.30 -9 1 25 -3.20 5.20 -9 1 25 -1.20 14.40 0 0 26 46.40 17.70 0 -1 26 12.50 15.50 0 1 26 -0.70 15.30 0 2 26 52.19 22.60 0 -2 26 59.39 19.40 0 -3 26 12.40 16.80 0 3 26 -23.40 19.20 1 0 26 125.39 21.70 -1 0 26 105.19 21.60 -1 -1 26 198.68 25.80 1 1 26 172.28 24.80 -1 1 26 212.68 26.50 1 -1 26 185.18 24.40 -1 -2 26 46.10 19.00 1 2 26 47.70 20.70 -1 2 26 46.80 18.70 1 -2 26 68.19 19.60 -1 -3 26 147.39 24.30 1 3 26 125.09 25.10 -1 3 26 151.78 26.00 1 -3 26 118.59 22.30 2 0 26 42.90 17.30 -2 0 26 27.00 16.30 2 1 26 14.50 17.20 -2 -1 26 24.10 16.80 -2 1 26 19.80 15.70 2 -1 26 37.30 15.30 -2 -2 26 29.30 17.00 2 2 26 -21.70 15.50 -2 2 26 6.90 17.50 2 -2 26 11.50 15.80 -2 -3 26 -16.90 16.80 2 3 26 -4.50 18.80 -2 -3 26 0.20 9.00 -2 3 26 -25.90 18.10 2 -3 26 -29.60 16.10 3 0 26 237.78 30.40 -3 0 26 266.37 29.30 3 1 26 0.60 18.80 -3 -1 26 12.50 15.80 -3 1 26 0.70 14.60 3 -1 26 8.70 15.30 3 2 26 87.99 21.70 -3 -2 26 97.29 22.30 -3 -2 26 108.29 9.70 3 -2 26 109.79 20.10 -3 2 26 117.19 22.90 3 3 26 10.20 20.50 -3 -3 26 -8.20 5.70 -3 -3 26 -13.40 18.10 -3 3 26 -5.60 21.70 3 -3 26 -14.20 16.40 -4 0 26 11.80 17.10 4 0 26 12.70 15.50 -4 -1 26 94.69 20.20 4 1 26 99.19 22.90 -4 -1 26 93.59 8.20 -4 1 26 96.09 20.40 4 -1 26 110.29 20.80 -4 -2 26 125.29 22.90 -4 -2 26 105.49 10.00 4 2 26 131.59 23.30 4 -2 26 120.79 21.20 -4 2 26 130.89 21.90 -5 0 26 42.20 5.80 -5 0 26 50.29 17.70 5 0 26 37.00 19.00 -5 -1 26 166.48 25.10 5 1 26 110.49 23.20 -5 -1 26 109.79 9.40 5 -1 26 148.59 23.30 -5 1 26 138.19 21.90 5 2 26 28.10 20.70 -5 -2 26 38.00 19.70 -5 -2 26 38.10 6.60 -5 2 26 30.40 18.50 5 -2 26 2.10 16.10 -6 0 26 5.10 4.70 6 0 26 -22.90 16.20 -6 0 26 16.30 15.80 6 1 26 -14.30 15.60 -6 -1 26 -2.50 5.00 -6 -1 26 7.20 16.00 6 -1 26 -37.40 16.70 -6 1 26 -12.30 4.70 -6 1 26 -20.00 15.80 -6 -2 26 133.09 11.00 -6 -2 26 106.99 24.30 6 2 26 133.99 23.40 -6 2 26 162.48 23.20 6 -2 26 149.59 24.10 -7 0 26 90.49 21.50 -7 0 26 125.49 9.90 7 0 26 94.09 23.00 7 1 26 84.09 21.20 -7 -1 26 42.00 20.30 -7 -1 26 73.89 7.80 7 -1 26 53.89 20.70 -7 1 26 77.69 9.00 -7 1 26 68.59 20.70 0 0 27 -11.30 16.20 0 -1 27 -22.20 13.60 0 1 27 -39.60 14.80 0 2 27 8.40 19.40 0 -2 27 -36.10 15.20 1 0 27 -11.50 15.40 -1 0 27 -16.60 15.50 1 1 27 29.90 20.70 -1 -1 27 -0.30 15.80 -1 1 27 0.40 17.90 1 -1 27 -20.70 13.80 1 2 27 -32.80 20.10 -1 -2 27 12.30 17.60 1 -2 27 8.60 17.20 -1 2 27 -19.20 20.00 2 0 27 9.10 17.30 -2 0 27 -19.00 15.80 2 1 27 -8.10 19.30 -2 -1 27 -19.50 16.30 2 -1 27 21.00 16.30 -2 1 27 -21.60 15.10 2 2 27 7.60 20.40 -2 -2 27 5.20 16.80 -2 2 27 20.30 21.90 2 -2 27 -14.90 16.20 -3 0 27 8.20 18.20 3 0 27 -14.70 15.00 -3 -1 27 -5.20 17.10 3 1 27 16.50 20.30 -3 1 27 5.30 15.60 3 -1 27 0.80 15.30 -4 0 27 -15.40 16.10 4 0 27 -14.90 18.30 -4 -1 27 -9.40 16.90 4 1 27 3.00 17.50 -4 1 27 7.20 16.20 4 -1 27 -32.70 16.30 5 0 27 2.80 18.60 -5 0 27 0.20 17.90 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 34797 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 0.58625(2) 0.27581(4) 0.56993(2) 0.00998(8) Uani 1 1 d . . . . . O1W O 0.55972(8) 0.5513(2) 0.55940(7) 0.0147(3) Uani 1 1 d D . . . . H1WA H 0.5135(7) 0.587(3) 0.5671(9) 0.022 Uiso 1 1 d D U . . . H1WB H 0.5744(11) 0.600(3) 0.5252(7) 0.022 Uiso 1 1 d D U . . . O1 O 0.58510(8) 0.3014(2) 0.42533(7) 0.0209(3) Uani 1 1 d . . . . . O2 O 0.67137(8) 0.3088(2) 0.50314(6) 0.0163(3) Uani 1 1 d . . . . . O2W O 0.59965(8) -0.0128(2) 0.56105(7) 0.0153(3) Uani 1 1 d D . . . . H2WA H 0.5827(12) -0.058(3) 0.5273(6) 0.023 Uiso 1 1 d D U . . . H2WB H 0.5728(12) -0.054(3) 0.5915(6) 0.023 Uiso 1 1 d D U . . . O3 O 0.95573(8) 0.2849(2) 0.45808(6) 0.0138(3) Uani 1 1 d . . . . . O3W O 0.48766(9) 0.1485(2) 0.34083(7) 0.0190(3) Uani 1 1 d D . . . . H3WA H 0.4994(13) 0.076(3) 0.3118(8) 0.028 Uiso 1 1 d D U . . . H3WB H 0.5271(9) 0.177(3) 0.3624(9) 0.028 Uiso 1 1 d D U . . . O4 O 0.99579(8) 0.23587(19) 0.36239(6) 0.0128(3) Uani 1 1 d . . . . . O4W O 0.49928(11) -0.0297(2) 0.23109(7) 0.0279(4) Uani 1 1 d D . . . . H4WA H 0.4950(17) 0.054(2) 0.2036(9) 0.042 Uiso 1 1 d D U . . . H4WB H 0.5064(17) -0.1330(18) 0.2129(11) 0.042 Uiso 1 1 d D U . . . N1 N 0.75064(11) 0.2073(3) 0.12434(8) 0.0197(4) Uani 1 1 d D . . . . H1 H 0.7652(15) 0.185(3) 0.0868(6) 0.030 Uiso 1 1 d D U . . . N2 N 0.67338(9) 0.2177(2) 0.13732(8) 0.0132(4) Uani 1 1 d . . . . . C1 C 0.65397(12) 0.3036(3) 0.44580(9) 0.0123(4) Uani 1 1 d . . . . . C2 C 0.72027(11) 0.2959(3) 0.39969(9) 0.0107(4) Uani 1 1 d . . . . . C3 C 0.79754(11) 0.2917(3) 0.42052(9) 0.0117(4) Uani 1 1 d . . . . . H3 H 0.808431 0.297798 0.463074 0.014 Uiso 1 1 calc R U . . . C4 C 0.85821(11) 0.2783(3) 0.37758(9) 0.0109(4) Uani 1 1 d . . . . . C5 C 0.84188(11) 0.2683(3) 0.31373(9) 0.0112(4) Uani 1 1 d . . . . . H5 H 0.882878 0.259281 0.285264 0.013 Uiso 1 1 calc R U . . . C6 C 0.76455(11) 0.2716(3) 0.29197(9) 0.0111(4) Uani 1 1 d . . . . . C7 C 0.70492(11) 0.2870(3) 0.33614(9) 0.0124(4) Uani 1 1 d . . . . . H7 H 0.653216 0.291471 0.322551 0.015 Uiso 1 1 calc R U . . . C8 C 0.94047(11) 0.2667(3) 0.40062(9) 0.0104(4) Uani 1 1 d . . . . . C9 C 0.79478(12) 0.2263(3) 0.17537(10) 0.0200(5) Uani 1 1 d . . . . . H9 H 0.849197 0.222896 0.176879 0.024 Uiso 1 1 calc R U . . . C10 C 0.74531(12) 0.2519(3) 0.22534(9) 0.0115(4) Uani 1 1 d . . . . . C11 C 0.67021(12) 0.2451(3) 0.19870(10) 0.0150(4) Uani 1 1 d . . . . . H11 H 0.623958 0.258066 0.221234 0.018 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 0.00735(13) 0.01522(14) 0.00736(14) 0.00028(10) -0.00008(10) 0.00029(11) O1W 0.0125(7) 0.0171(7) 0.0146(8) 0.0027(6) 0.0040(6) 0.0032(6) O1 0.0089(7) 0.0389(9) 0.0149(8) -0.0059(7) 0.0007(6) 0.0018(7) O2 0.0123(7) 0.0284(9) 0.0083(7) 0.0015(6) 0.0009(6) 0.0003(6) O2W 0.0166(8) 0.0182(7) 0.0110(7) -0.0017(6) -0.0002(6) -0.0012(6) O3 0.0125(7) 0.0194(8) 0.0095(7) -0.0006(6) -0.0031(6) 0.0007(6) O3W 0.0178(8) 0.0220(9) 0.0170(8) -0.0047(7) -0.0009(7) -0.0017(7) O4 0.0077(6) 0.0195(8) 0.0112(7) -0.0003(6) 0.0010(6) 0.0009(6) O4W 0.0461(11) 0.0219(9) 0.0158(8) 0.0020(7) -0.0013(8) 0.0049(8) N1 0.0101(8) 0.0407(12) 0.0084(8) -0.0057(8) 0.0015(7) 0.0003(8) N2 0.0074(8) 0.0229(9) 0.0095(8) -0.0002(7) 0.0005(7) -0.0005(7) C1 0.0107(9) 0.0138(10) 0.0124(10) -0.0001(8) 0.0026(8) 0.0005(8) C2 0.0105(9) 0.0115(9) 0.0102(10) 0.0009(8) 0.0015(8) 0.0013(8) C3 0.0126(9) 0.0146(10) 0.0079(10) -0.0009(8) -0.0009(8) -0.0004(8) C4 0.0089(9) 0.0129(9) 0.0109(10) -0.0006(8) -0.0004(7) -0.0008(8) C5 0.0084(9) 0.0154(10) 0.0099(9) 0.0011(8) 0.0018(7) 0.0006(8) C6 0.0115(9) 0.0125(9) 0.0091(9) 0.0006(7) -0.0004(8) 0.0002(8) C7 0.0080(9) 0.0169(10) 0.0121(10) -0.0005(8) -0.0030(8) 0.0001(8) C8 0.0103(9) 0.0104(9) 0.0106(10) 0.0023(7) -0.0009(8) 0.0003(7) C9 0.0084(9) 0.0396(14) 0.0121(11) -0.0036(10) -0.0010(8) -0.0003(10) C10 0.0090(9) 0.0156(10) 0.0099(9) 0.0000(7) -0.0008(8) 0.0005(8) C11 0.0107(9) 0.0247(12) 0.0097(10) -0.0003(8) 0.0000(8) 0.0002(8) 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 O1W Co1 O2W 166.83(6) . . ? O1W Co1 O3 86.85(5) . 4_456 ? O1W Co1 O4 87.30(6) . 4_456 ? O1W Co1 N2 102.25(6) . 7_566 ? O2 Co1 O1W 88.10(6) . . ? O2 Co1 O2W 88.63(6) . . ? O2 Co1 O3 121.09(5) . 4_456 ? O2 Co1 O4 175.39(6) . 4_456 ? O2 Co1 N2 88.46(6) . 7_566 ? O2W Co1 O3 83.94(5) . 4_456 ? O2W Co1 O4 95.79(5) . 4_456 ? O4 Co1 O3 58.33(5) 4_456 4_456 ? N2 Co1 O2W 90.40(6) 7_566 . ? N2 Co1 O3 149.62(6) 7_566 4_456 ? N2 Co1 O4 92.82(6) 7_566 4_456 ? Co1 O1W H1WA 118.8(16) . . ? Co1 O1W H1WB 115.7(15) . . ? H1WA O1W H1WB 108.2(14) . . ? C1 O2 Co1 120.41(13) . . ? Co1 O2W H2WA 115.1(16) . . ? Co1 O2W H2WB 102.6(16) . . ? H2WA O2W H2WB 109.6(14) . . ? C8 O3 Co1 85.87(11) . 4_556 ? H3WA O3W H3WB 111.8(15) . . ? C8 O4 Co1 96.29(12) . 4_556 ? H4WA O4W H4WB 109.0(15) . . ? N2 N1 H1 119.2(18) . . ? C9 N1 H1 128.5(18) . . ? C9 N1 N2 112.23(17) . . ? N1 N2 Co1 124.05(13) . 7_565 ? C11 N2 Co1 130.89(14) . 7_565 ? C11 N2 N1 104.55(16) . . ? O1 C1 O2 124.03(18) . . ? O1 C1 C2 118.47(17) . . ? O2 C1 C2 117.48(17) . . ? C3 C2 C1 120.30(17) . . ? C7 C2 C1 120.19(17) . . ? C7 C2 C3 119.47(18) . . ? C2 C3 H3 120.1 . . ? C4 C3 C2 119.80(18) . . ? C4 C3 H3 120.1 . . ? C3 C4 C5 120.12(18) . . ? C3 C4 C8 119.25(17) . . ? C5 C4 C8 120.57(17) . . ? C4 C5 H5 119.6 . . ? C4 C5 C6 120.84(18) . . ? C6 C5 H5 119.6 . . ? C5 C6 C10 122.11(18) . . ? C7 C6 C5 117.72(18) . . ? C7 C6 C10 120.12(18) . . ? C2 C7 C6 122.03(18) . . ? C2 C7 H7 119.0 . . ? C6 C7 H7 119.0 . . ? O3 C8 O4 119.45(17) . . ? O3 C8 C4 120.65(17) . . ? O4 C8 C4 119.89(17) . . ? N1 C9 H9 126.2 . . ? N1 C9 C10 107.62(18) . . ? C10 C9 H9 126.2 . . ? C9 C10 C6 129.02(19) . . ? C9 C10 C11 103.94(18) . . ? C11 C10 C6 126.96(18) . . ? N2 C11 C10 111.65(18) . . ? N2 C11 H11 124.2 . . ? C10 C11 H11 124.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O1W 2.0589(15) . ? Co1 O2 2.0517(14) . ? Co1 O2W 2.1123(15) . ? Co1 O3 2.3494(14) 4_456 ? Co1 O4 2.1186(14) 4_456 ? Co1 N2 2.0720(17) 7_566 ? O1W H1WA 0.848(9) . ? O1W H1WB 0.851(9) . ? O1 C1 1.255(2) . ? O2 C1 1.262(2) . ? O2W H2WA 0.844(9) . ? O2W H2WB 0.850(9) . ? O3 C8 1.263(2) . ? O3W H3WA 0.839(9) . ? O3W H3WB 0.844(9) . ? O4 C8 1.269(2) . ? O4W H4WA 0.849(9) . ? O4W H4WB 0.852(9) . ? N1 H1 0.857(10) . ? N1 N2 1.350(2) . ? N1 C9 1.333(3) . ? N2 C11 1.329(3) . ? C1 C2 1.502(3) . ? C2 C3 1.393(3) . ? C2 C7 1.386(3) . ? C3 H3 0.9300 . ? C3 C4 1.388(3) . ? C4 C5 1.396(3) . ? C4 C8 1.491(3) . ? C5 H5 0.9300 . ? C5 C6 1.400(3) . ? C6 C7 1.393(3) . ? C6 C10 1.469(3) . ? C7 H7 0.9300 . ? C9 H9 0.9300 . ? C9 C10 1.375(3) . ? C10 C11 1.404(3) . ? C11 H11 0.9300 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1W H1WA O1 0.848(9) 1.874(11) 2.713(2) 170(2) 5_666 yes O1W H1WB O3 0.851(9) 2.028(15) 2.763(2) 144.0(18) 8_765 yes O2W H2WA O3 0.844(9) 1.979(11) 2.809(2) 168(2) 8_755 yes O2W H2WB O3W 0.850(9) 1.906(10) 2.756(2) 179(2) 5_656 yes O3W H3WA O4W 0.839(9) 1.887(11) 2.686(2) 159(2) . yes O3W H3WB O1 0.844(9) 1.896(11) 2.695(2) 157(2) . yes O4W H4WA O4 0.849(9) 1.930(10) 2.776(2) 174(3) 6_556 yes O4W H4WB O3W 0.852(9) 1.959(11) 2.802(2) 170(2) 3_645 yes N1 H1 O2 0.857(10) 2.40(2) 2.927(2) 120(2) 7_565 yes 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 O2 C1 O1 9.0(3) . . . . ? Co1 O2 C1 C2 -169.71(13) . . . . ? Co1 O3 C8 O4 -2.19(17) 4_556 . . . ? Co1 O3 C8 C4 176.95(17) 4_556 . . . ? Co1 O4 C8 O3 2.44(19) 4_556 . . . ? Co1 O4 C8 C4 -176.71(15) 4_556 . . . ? Co1 N2 C11 C10 -171.99(14) 7_565 . . . ? O1 C1 C2 C3 -177.80(19) . . . . ? O1 C1 C2 C7 0.1(3) . . . . ? O2 C1 C2 C3 1.0(3) . . . . ? O2 C1 C2 C7 178.95(19) . . . . ? N1 N2 C11 C10 -0.1(2) . . . . ? N1 C9 C10 C6 177.1(2) . . . . ? N1 C9 C10 C11 0.2(2) . . . . ? N2 N1 C9 C10 -0.3(3) . . . . ? C1 C2 C3 C4 177.84(18) . . . . ? C1 C2 C7 C6 -177.15(18) . . . . ? C2 C3 C4 C5 -0.3(3) . . . . ? C2 C3 C4 C8 -177.67(18) . . . . ? C3 C2 C7 C6 0.8(3) . . . . ? C3 C4 C5 C6 0.0(3) . . . . ? C3 C4 C8 O3 -6.2(3) . . . . ? C3 C4 C8 O4 172.95(18) . . . . ? C4 C5 C6 C7 0.6(3) . . . . ? C4 C5 C6 C10 -176.88(18) . . . . ? C5 C4 C8 O3 176.45(18) . . . . ? C5 C4 C8 O4 -4.4(3) . . . . ? C5 C6 C7 C2 -1.1(3) . . . . ? C5 C6 C10 C9 0.8(3) . . . . ? C5 C6 C10 C11 177.0(2) . . . . ? C6 C10 C11 N2 -177.03(19) . . . . ? C7 C2 C3 C4 -0.1(3) . . . . ? C7 C6 C10 C9 -176.6(2) . . . . ? C7 C6 C10 C11 -0.4(3) . . . . ? C8 C4 C5 C6 177.37(18) . . . . ? C9 N1 N2 Co1 172.87(15) . . . 7_565 ? C9 N1 N2 C11 0.3(3) . . . . ? C9 C10 C11 N2 -0.1(2) . . . . ? C10 C6 C7 C2 176.50(19) . . . . ?