#------------------------------------------------------------------------------ #$Date: 2021-07-31 11:09:14 +0300 (Sat, 31 Jul 2021) $ #$Revision: 267852 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564282.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_1564282 loop_ _publ_author_name 'Wang, Lin-Lin' 'Ding, Tuo' 'Xue, Xiang-Xian' 'Yang, Jian-Hui' 'Liu, Bin' _publ_section_title ; A series of C-Shaped heterometallic Diruthenium(II,III) phosphates: NH4[{M(H2O)5}2Ru2(HPO4)2(PO4)2(H2O)2]·4H2O (M = Mg, Co, Ni and Zn) ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119730 _journal_paper_doi 10.1016/j.ica.2020.119730 _journal_volume 510 _journal_year 2020 _chemical_formula_moiety 'Co2 H26 O28 P4 Ru2, H4 N, 4(H2 O)' _chemical_formula_sum 'Co2 H38 N O32 P4 Ru2' _chemical_formula_weight 1008.19 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.2030(11) _cell_length_b 22.280(2) _cell_length_c 10.5341(10) _cell_measurement_reflns_used 5706 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 25.976 _cell_measurement_theta_min 2.555 _cell_volume 2864.0(5) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _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 0.0363 _diffrn_reflns_av_unetI/netI 0.0276 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 14631 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.041 _diffrn_reflns_theta_min 2.139 _exptl_absorpt_coefficient_mu 2.517 _exptl_absorpt_correction_T_max 0.686 _exptl_absorpt_correction_T_min 0.552 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour brown _exptl_crystal_density_diffrn 2.338 _exptl_crystal_description block _exptl_crystal_F_000 2012 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.619 _refine_diff_density_min -0.734 _refine_diff_density_rms 0.109 _refine_ls_extinction_coef 0.00169(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 2893 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0314 _refine_ls_R_factor_gt 0.0275 _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^)+(0.0386P)^2^+6.2370P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.0784 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2574 _reflns_number_total 2893 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file Co2Ru2PO4.cif _cod_data_source_block xb1774 _cod_database_code 1564282 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.572 _shelx_estimated_absorpt_t_max 0.704 _shelx_res_file ; TITL xb1774 in Pnma xb1774.res created by SHELXL-2018/3 at 12:53:32 on 19-Dec-2019 CELL 0.71073 12.2030 22.2800 10.5341 90.000 90.000 90.000 ZERR 4 0.0011 0.0020 0.0010 0.000 0.000 0.000 LATT 1 SYMM 0.50000 - X , - Y , 0.50000 + Z SYMM 0.50000 + X , 0.50000 - Y , 0.50000 - Z SYMM - X , 0.50000 + Y , - Z SFAC H Co N O P Ru UNIT 152 8 4 128 16 8 L.S. 15 ACTA BOND $H FMAP 2 PLAN 5 SIZE 0.15 0.20 0.25 DFIX 0.85 0.02 O9 H1 DFIX 0.85 0.02 O10 H2 DFIX 0.85 0.02 O4 H3 TEMP 23 WGHT 0.038600 6.237000 EXTI 0.001686 FVAR 0.07380 CO1 2 0.358735 0.095963 0.555304 11.00000 0.02236 0.01782 = 0.01810 -0.00261 0.00111 -0.00078 RU1 6 0.339604 0.250000 1.058267 10.50000 0.01268 0.01190 = 0.01236 0.00000 -0.00105 0.00000 RU2 6 0.168853 0.250000 0.961093 10.50000 0.01294 0.01219 = 0.01359 0.00000 -0.00143 0.00000 P1 5 0.324989 0.155218 0.840964 11.00000 0.01914 0.01382 = 0.01490 -0.00225 0.00072 0.00090 P2 5 0.186409 0.350040 1.168430 11.00000 0.01973 0.01588 = 0.01489 -0.00252 0.00104 0.00210 O1 4 0.399258 0.187556 0.936344 11.00000 0.01734 0.02408 = 0.02174 -0.00864 -0.00178 0.00414 O2 4 0.212167 0.185816 0.835643 11.00000 0.02271 0.02342 = 0.02416 -0.00965 -0.00663 0.00529 O3 4 0.376668 0.150916 0.711903 11.00000 0.02831 0.01758 = 0.01925 -0.00404 0.00385 -0.00365 O4 4 0.308233 0.088855 0.890641 11.00000 0.03402 0.01776 = 0.02125 -0.00044 0.00624 0.00081 O5 4 0.293841 0.313566 1.185912 11.00000 0.01923 0.02421 = 0.02017 -0.00868 -0.00397 0.00355 O6 4 0.110540 0.313483 1.078243 11.00000 0.01813 0.03375 = 0.02952 -0.01623 -0.00492 0.00907 O7 4 0.128540 0.358261 1.293803 11.00000 0.02523 0.03074 = 0.01809 -0.00475 0.00397 0.00378 O8 4 0.213478 0.409566 1.104928 11.00000 0.06145 0.01704 = 0.02897 -0.00128 0.01647 0.00685 O9 4 0.517351 0.250000 1.142285 10.50000 0.02775 0.02308 = 0.03540 0.00000 -0.01527 0.00000 O10 4 0.005223 0.250000 0.849824 10.50000 0.01954 0.01931 = 0.03924 0.00000 -0.01265 0.00000 O11 4 0.391370 0.168084 0.428312 11.00000 0.02535 0.03283 = 0.02682 0.00562 -0.00348 -0.00764 AFIX 3 H11A 1 0.331460 0.181824 0.399552 11.00000 -1.50000 H11B 1 0.425920 0.196004 0.466002 11.00000 -1.50000 AFIX 0 O12 4 0.531390 0.079655 0.589939 11.00000 0.02678 0.03418 = 0.03571 -0.00141 0.00655 0.00304 AFIX 3 H12B 1 0.563110 0.070525 0.520939 11.00000 -1.50000 H12C 1 0.559040 0.111775 0.619449 11.00000 -1.50000 AFIX 0 O13 4 0.321708 0.022999 0.672975 11.00000 0.06528 0.01941 = 0.03210 -0.00201 0.00747 -0.00954 AFIX 3 H13A 1 0.252747 0.018409 0.675285 11.00000 -1.50000 H13B 1 0.351237 -0.008561 0.643106 11.00000 -1.50000 AFIX 0 O14 4 0.195905 0.118486 0.529450 11.00000 0.02606 0.03665 = 0.02641 0.00420 -0.00293 -0.00596 AFIX 3 H14A 1 0.160005 0.087036 0.510410 11.00000 -1.50000 H14C 1 0.191315 0.143766 0.469300 11.00000 -1.50000 AFIX 0 O15 4 0.365399 0.036111 0.404514 11.00000 0.05856 0.02832 = 0.03084 -0.00694 0.00627 0.00445 AFIX 3 H15B 1 0.411149 0.048911 0.350244 11.00000 -1.50000 H15C 1 0.386669 0.002341 0.433074 11.00000 -1.50000 AFIX 0 O16 4 0.949541 0.072317 0.322330 11.00000 0.02927 0.04247 = 0.04223 0.00553 0.00332 -0.00837 AFIX 3 H3D 1 0.893761 0.057497 0.368320 11.00000 -1.20000 H3A 1 0.996811 0.096507 0.363210 11.00000 -1.20000 AFIX 0 N1 3 0.638008 0.250000 0.896967 10.50000 0.06628 0.04318 = 0.02937 0.00000 0.01351 0.00000 AFIX 3 H2D 1 0.578118 0.229910 0.871267 10.50000 -1.20000 H2A 1 0.620648 0.273820 0.962886 10.50000 -1.50000 H2B 1 0.689788 0.223580 0.920866 10.50000 -1.50000 H2C 1 0.663468 0.272700 0.832847 10.50000 -1.50000 AFIX 0 O17 4 0.039814 0.049845 0.641671 11.00000 0.02857 0.04270 = 0.04900 0.00980 0.00000 0.00065 AFIX 3 H3E 1 0.070384 0.076455 0.695251 11.00000 -1.20000 H1A 1 -0.010906 0.069295 0.595461 11.00000 -1.20000 AFIX 0 H3 1 0.277752 0.085705 0.963946 11.00000 0.07321 H1 1 0.539242 0.282060 1.173779 11.00000 0.04994 H2 1 -0.030639 0.281802 0.830664 11.00000 0.05080 HKLF 4 1 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 REM xb1774 in Pnma REM wR2 = 0.0784, GooF = S = 1.063, Restrained GooF = 1.062 for all data REM R1 = 0.0275 for 2574 Fo > 4sig(Fo) and 0.0314 for all 2893 data REM 206 parameters refined using 3 restraints END WGHT 0.0346 6.1920 REM Highest difference peak 0.619, deepest hole -0.734, 1-sigma level 0.109 Q1 1 0.5446 0.0824 0.6698 11.00000 0.05 0.62 Q2 1 0.4634 0.1795 0.4103 11.00000 0.05 0.56 Q3 1 0.0390 0.0075 0.6424 11.00000 0.05 0.53 Q4 1 0.2955 0.0344 0.7581 11.00000 0.05 0.52 Q5 1 0.8944 0.1005 0.3627 11.00000 0.05 0.49 ; _shelx_res_checksum 95177 _shelx_hkl_file ; 1 0 0 -0.30 0.04 2 0 0 526.02 17.86 -2 0 0 549.45 18.69 3 0 0 -0.89 0.07 4 0 0 689.00 24.79 -4 0 0 808.03 25.75 5 0 0 0.07 0.07 -5 0 0 0.01 0.11 -5 0 0 0.05 0.08 -6 0 0 846.31 30.61 -6 0 0 1000.00 31.82 -7 0 0 -0.10 0.12 -7 0 0 0.10 0.17 -8 0 0 40.12 1.74 -9 0 0 -0.14 0.17 -10 0 0 20.77 1.16 -11 0 0 -0.19 0.24 -12 0 0 11.33 0.89 -13 0 0 -0.02 0.32 -14 0 0 18.24 1.25 -15 0 0 -0.14 0.37 0 1 0 -0.37 0.05 -1 1 0 114.79 3.70 1 1 0 108.12 3.73 -2 1 0 141.58 4.89 -2 1 0 136.57 4.62 -3 1 0 146.61 4.94 -3 1 0 151.37 5.25 -3 -1 0 148.26 5.20 -4 1 0 160.51 5.63 -4 1 0 174.31 6.00 4 1 0 174.25 5.69 -4 -1 0 168.74 5.95 5 1 0 27.78 1.05 -5 1 0 26.93 1.19 -5 1 0 28.13 1.02 -5 -1 0 26.53 1.14 6 1 0 68.06 2.41 -6 1 0 68.95 2.38 -6 1 0 68.30 2.64 -6 -1 0 67.79 2.59 -7 1 0 75.78 2.75 -7 1 0 80.95 3.07 7 1 0 80.51 2.80 -7 -1 0 80.35 3.01 8 1 0 0.68 0.18 -8 1 0 0.22 0.21 -8 -1 0 0.58 0.22 -9 1 0 9.83 0.72 -9 -1 0 8.93 0.65 -10 1 0 4.08 0.54 -10 -1 0 3.77 0.50 -11 1 0 12.84 0.90 -11 -1 0 11.87 0.84 -12 1 0 15.95 1.12 -12 -1 0 18.56 1.12 -13 1 0 0.03 0.32 -13 -1 0 0.33 0.35 -14 1 0 8.75 0.95 -14 -1 0 5.86 0.89 -15 1 0 3.28 0.69 -15 -1 0 4.56 0.83 0 2 0 454.54 15.03 -1 2 0 107.96 3.62 -1 2 0 107.16 3.79 1 2 0 107.02 3.65 -2 2 0 45.02 1.70 -2 2 0 45.23 1.57 2 2 0 45.71 1.62 -2 -2 0 44.42 1.86 -3 2 0 0.03 0.05 -3 2 0 -0.04 0.10 3 2 0 0.03 0.07 -3 -2 0 0.01 0.10 -4 2 0 353.84 11.92 4 2 0 305.03 11.38 -4 2 0 358.14 11.29 -4 -2 0 349.65 13.28 -5 2 0 23.53 1.10 -5 2 0 25.09 0.88 -5 -2 0 24.05 1.02 -6 2 0 139.78 5.13 -6 2 0 142.87 4.68 6 2 0 140.78 4.82 -6 -2 0 136.67 5.02 -7 2 0 4.13 0.47 7 2 0 4.29 0.37 -7 -2 0 4.20 0.40 8 2 0 7.83 0.49 -8 2 0 8.41 0.72 -8 -2 0 7.39 0.55 -9 2 0 16.55 1.00 -9 -2 0 16.28 0.92 -10 2 0 70.64 2.91 -10 -2 0 67.21 2.77 -11 2 0 5.31 0.66 -11 -2 0 4.21 0.54 -12 2 0 46.68 2.18 -12 -2 0 43.30 2.38 -12 -2 0 44.06 2.05 -13 2 0 31.28 1.72 -13 -2 0 29.75 1.88 -14 2 0 0.09 0.37 -14 -2 0 -0.11 0.32 0 3 0 0.06 0.06 0 3 0 -0.06 0.06 1 3 0 92.84 3.21 1 3 0 92.92 3.30 -1 3 0 92.27 3.18 -1 3 0 94.45 3.33 -1 -3 0 89.47 3.75 2 3 0 83.12 2.98 -2 3 0 84.22 2.93 2 3 0 87.40 3.12 -2 3 0 84.21 3.11 -2 -3 0 86.35 3.44 -3 3 0 0.15 0.08 -3 3 0 0.16 0.14 3 3 0 0.11 0.10 -3 -3 0 0.10 0.13 -4 3 0 13.76 0.56 4 3 0 13.19 0.65 -4 3 0 13.77 0.73 -4 -3 0 12.87 0.74 -5 3 0 10.33 0.65 5 3 0 11.59 0.59 -5 3 0 11.08 0.47 -5 -3 0 10.45 0.69 6 3 0 0.94 0.20 -6 3 0 0.80 0.23 -6 3 0 0.76 0.12 -6 -3 0 0.90 0.26 -6 -3 0 0.83 0.19 -7 3 0 45.95 1.94 -7 -3 0 42.97 1.78 -7 -3 0 44.49 2.11 -8 3 0 95.51 3.74 8 3 0 96.14 3.46 -8 -3 0 97.39 3.59 -8 -3 0 93.34 4.13 -9 3 0 42.34 1.93 9 3 0 42.80 1.71 -9 -3 0 41.42 2.13 -9 -3 0 40.75 1.78 -10 3 0 37.86 1.85 -10 -3 0 36.55 2.02 -10 -3 0 40.02 1.73 -11 3 0 7.11 0.78 -11 -3 0 6.75 0.83 -12 3 0 1.57 0.45 -12 -3 0 2.25 0.54 -13 3 0 0.44 0.38 -13 -3 0 0.90 0.45 -14 3 0 21.91 1.47 -14 -3 0 23.04 1.64 0 4 0 264.38 8.92 1 4 0 15.39 0.70 1 4 0 14.45 0.70 -1 4 0 15.35 0.72 -1 4 0 14.69 0.68 -1 -4 0 15.37 0.87 -2 4 0 5.87 0.36 2 4 0 6.89 0.45 -2 4 0 6.42 0.44 2 4 0 5.95 0.41 -2 -4 0 6.41 0.51 -3 4 0 0.70 0.21 -3 4 0 0.61 0.15 3 4 0 0.55 0.18 -3 -4 0 0.98 0.24 4 4 0 70.43 2.54 -4 4 0 67.07 2.67 -4 4 0 69.05 2.42 -4 -4 0 68.94 2.91 -5 4 0 189.76 6.43 -5 4 0 193.17 6.92 5 4 0 192.82 6.60 -5 -4 0 190.58 7.64 6 4 0 0.56 0.20 -6 4 0 0.33 0.24 -6 4 0 0.51 0.13 -6 -4 0 0.28 0.22 -7 4 0 9.41 0.70 7 4 0 9.75 0.60 -7 -4 0 8.37 0.55 -7 -4 0 8.22 0.72 -8 4 0 11.41 0.81 8 4 0 10.33 0.65 -8 -4 0 10.98 0.68 -8 -4 0 10.95 0.84 -9 4 0 111.42 4.42 -9 -4 0 113.27 4.87 -10 4 0 14.04 1.02 -10 -4 0 15.00 1.10 -11 4 0 32.20 1.73 -11 -4 0 32.17 1.87 -12 4 0 5.47 0.75 -12 -4 0 4.73 0.75 -13 4 0 19.12 1.35 -13 -4 0 20.99 1.51 -14 4 0 2.05 0.57 -14 -4 0 3.31 0.73 0 5 0 -0.29 0.11 0 5 0 -0.25 0.09 1 5 0 19.70 0.89 -1 5 0 19.30 0.91 -1 5 0 18.83 0.86 1 5 0 18.55 0.88 2 5 0 62.91 2.37 -2 5 0 62.68 2.31 -2 5 0 61.38 2.45 2 5 0 64.87 2.45 -2 -5 0 63.79 2.81 -3 5 0 16.40 0.89 3 5 0 15.65 0.82 -3 5 0 16.60 0.76 -3 -5 0 17.53 0.99 4 5 0 425.22 14.40 -4 5 0 437.69 14.27 -4 5 0 437.90 15.01 -4 -5 0 412.80 16.68 5 5 0 17.55 0.90 -5 5 0 16.62 0.76 -5 5 0 18.58 0.99 -5 -5 0 18.23 1.03 6 5 0 89.85 3.30 -6 5 0 87.70 3.47 -6 -5 0 87.49 3.78 -7 5 0 0.69 0.32 7 5 0 0.65 0.24 -7 -5 0 1.06 0.35 8 5 0 82.39 3.16 -8 5 0 85.73 3.43 -8 -5 0 83.18 3.72 9 5 0 25.19 1.26 -9 5 0 27.19 1.45 -9 -5 0 25.82 1.53 10 5 0 286.48 9.48 -10 5 0 266.35 10.01 -10 -5 0 266.10 11.09 -11 5 0 18.79 1.25 -11 -5 0 18.63 1.33 -12 5 0 41.79 2.17 -12 -5 0 42.11 2.34 -13 5 0 1.56 0.51 -13 -5 0 2.79 0.70 0 6 0 0.49 0.17 0 6 0 0.45 0.17 -1 6 0 92.58 3.25 1 6 0 89.21 3.27 1 6 0 89.13 3.34 -1 6 0 86.30 3.36 -2 6 0 29.38 1.37 2 6 0 30.58 1.36 -2 6 0 30.58 1.28 2 6 0 28.79 1.31 -2 -6 0 31.81 1.61 -3 6 0 1.42 0.26 3 6 0 2.45 0.38 3 6 0 2.02 0.33 -3 6 0 1.69 0.36 -3 -6 0 2.44 0.48 4 6 0 178.32 6.05 -4 6 0 173.38 5.90 -4 6 0 168.39 6.28 -4 -6 0 166.53 6.97 -5 6 0 68.49 2.73 -5 6 0 66.11 2.42 5 6 0 66.92 2.59 -5 -6 0 64.10 2.95 6 6 0 16.80 0.91 -6 6 0 14.08 0.94 -6 -6 0 15.31 1.01 -7 6 0 5.46 0.64 7 6 0 4.25 0.50 -7 -6 0 5.02 0.65 -8 6 0 137.25 5.18 8 6 0 133.71 4.87 -8 -6 0 129.10 5.65 -9 6 0 23.57 1.37 9 6 0 20.60 1.16 -9 -6 0 23.26 1.45 -10 6 0 21.54 1.39 10 6 0 25.47 1.30 -10 -6 0 24.14 1.55 -11 6 0 0.88 0.41 -11 -6 0 0.44 0.39 -12 6 0 0.02 0.34 -12 -6 0 -0.16 0.38 -13 6 0 20.96 1.46 -13 -6 0 19.64 1.54 0 7 0 0.14 0.15 0 7 0 0.33 0.20 1 7 0 37.19 1.62 1 7 0 39.45 1.66 -1 7 0 37.47 1.60 -1 7 0 38.90 1.68 -2 7 0 -0.14 0.13 2 7 0 0.04 0.15 -2 7 0 0.17 0.22 2 7 0 0.35 0.23 3 7 0 0.05 0.25 -3 7 0 0.43 0.19 -3 7 0 0.27 0.28 3 7 0 0.42 0.21 -3 -7 0 0.53 0.41 -4 7 0 18.20 0.89 -4 7 0 17.72 1.05 4 7 0 16.82 0.97 -4 -7 0 18.62 1.24 -5 7 0 15.76 1.00 -5 7 0 14.46 0.77 5 7 0 14.72 0.89 -5 -7 0 16.86 1.12 6 7 0 48.37 2.05 -6 7 0 46.28 2.15 -6 -7 0 47.57 2.33 -7 7 0 13.72 0.98 7 7 0 12.35 0.85 -7 -7 0 13.97 1.04 -8 7 0 0.31 0.31 8 7 0 0.06 0.25 9 7 0 2.45 0.45 -9 7 0 2.95 0.57 10 7 0 14.70 0.97 -10 7 0 12.82 1.05 -11 7 0 9.35 1.00 -12 7 0 0.45 0.40 0 8 0 608.40 20.05 0 8 0 585.14 20.79 1 8 0 0.62 0.27 1 8 0 0.50 0.23 -1 8 0 0.56 0.23 -1 8 0 0.26 0.26 -2 8 0 49.45 2.00 -2 8 0 48.63 2.12 2 8 0 48.25 2.06 -3 8 0 6.83 0.70 -3 8 0 6.98 0.54 3 8 0 7.03 0.64 -4 8 0 210.29 7.29 4 8 0 202.74 7.43 -4 8 0 218.92 7.77 -5 8 0 4.26 0.60 5 8 0 4.77 0.56 6 8 0 102.59 3.98 -6 8 0 104.83 4.17 -7 8 0 2.16 0.47 7 8 0 1.34 0.38 -8 8 0 -0.12 0.31 8 8 0 0.04 0.26 -9 8 0 3.82 0.65 9 8 0 3.23 0.53 -10 8 0 19.75 1.38 10 8 0 23.08 1.31 11 8 0 8.56 0.88 -11 8 0 8.29 0.99 0 9 0 0.38 0.29 0 9 0 0.06 0.21 1 9 0 4.46 0.55 -1 9 0 3.39 0.46 -2 9 0 14.47 0.96 2 9 0 13.77 0.90 -2 9 0 13.41 0.85 3 9 0 24.81 1.31 -3 9 0 25.04 1.23 -3 9 0 25.84 1.39 4 9 0 8.89 0.81 -4 9 0 8.58 0.85 -4 9 0 10.43 0.69 5 9 0 0.48 0.29 -5 9 0 1.18 0.42 -6 9 0 1.86 0.50 6 9 0 2.09 0.46 -7 9 0 2.95 0.58 7 9 0 2.08 0.48 -8 9 0 0.20 0.37 8 9 0 0.63 0.35 9 9 0 4.54 0.66 -9 9 0 4.97 0.76 -10 9 0 4.54 0.76 10 9 0 3.56 0.62 0 10 0 227.26 8.06 1 10 0 51.76 2.23 -1 10 0 48.59 2.16 2 10 0 28.57 1.53 -2 10 0 31.37 1.52 -2 10 0 34.08 1.67 -3 10 0 0.05 0.23 3 10 0 0.14 0.23 -3 10 0 0.38 0.32 4 10 0 59.20 2.59 -4 10 0 61.56 2.71 -4 10 0 57.86 2.43 5 10 0 44.46 2.12 -5 10 0 46.05 2.23 6 10 0 158.64 5.90 -6 10 0 154.76 6.11 -7 10 0 43.93 2.18 7 10 0 37.70 1.97 8 10 0 9.92 0.98 -8 10 0 13.87 1.25 9 10 0 0.15 0.35 -9 10 0 -0.23 0.35 0 11 0 0.11 0.25 1 11 0 -0.12 0.25 -1 11 0 0.29 0.29 -2 11 0 17.97 1.09 2 11 0 16.74 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4.40 -5 -1 -23 102.62 4.36 -4 1 -23 3.29 0.67 -4 -1 -23 2.24 0.59 -3 1 -23 5.31 0.80 -3 -1 -23 5.65 0.82 -2 1 -23 1.96 0.56 -2 -1 -23 3.34 0.67 -1 1 -23 71.66 3.24 -1 -1 -23 73.62 3.21 0 1 -23 0.59 0.43 0 -1 -23 0.16 0.39 1 1 -23 75.44 3.34 1 -1 -23 77.16 3.30 2 1 -23 3.10 0.66 2 -1 -23 2.56 0.58 3 1 -23 6.13 0.82 3 -1 -23 5.88 0.82 -3 -1 23 7.64 1.08 4 1 -23 2.63 0.60 -4 -1 23 2.64 0.75 -5 -1 23 108.64 5.28 -6 -1 23 0.07 0.66 -7 -1 23 58.04 3.44 -8 1 23 2.69 0.85 -8 -1 23 2.76 0.93 -7 2 -23 0.27 0.41 -7 2 -23 0.43 0.52 -7 -2 -23 -0.09 0.46 -6 2 -23 0.06 0.42 -6 -2 -23 0.31 0.45 -5 2 -23 9.66 1.10 -5 -2 -23 8.73 1.07 -4 2 -23 9.56 1.07 -4 -2 -23 7.64 1.02 -3 2 -23 -0.22 0.36 -3 -2 -23 0.09 0.41 -2 2 -23 27.53 1.67 -2 -2 -23 24.36 1.58 -1 2 -23 4.04 0.74 -1 -2 -23 6.73 0.87 0 2 -23 0.50 0.43 0 -2 -23 -0.43 0.34 1 2 -23 5.83 0.85 1 -2 -23 4.17 0.69 2 2 -23 24.54 1.58 2 -2 -23 28.12 1.62 3 2 -23 0.49 0.44 -3 2 23 0.35 0.38 3 -2 -23 0.10 0.44 -4 2 23 10.69 1.10 4 2 -23 9.83 1.06 -4 -2 23 9.22 1.25 -5 -2 23 10.61 1.40 -6 -2 23 0.31 0.61 -7 -2 23 0.46 0.66 -7 3 -23 13.88 1.37 -7 3 -23 11.10 1.19 -7 -3 -23 16.41 1.51 -6 3 -23 4.77 0.77 -6 3 -23 4.95 0.85 -6 -3 -23 5.59 0.93 -5 3 -23 30.05 1.79 -5 3 -23 34.90 1.96 -5 -3 -23 30.62 1.92 -4 3 -23 33.06 1.92 -4 -3 -23 30.02 1.90 -3 3 -23 2.33 0.62 -3 -3 -23 0.41 0.49 -2 3 -23 1.38 0.55 -2 -3 -23 0.64 0.51 -1 3 -23 49.92 2.49 -1 -3 -23 48.54 2.46 0 3 -23 29.13 1.76 0 -3 -23 29.44 1.72 1 3 -23 48.29 2.39 1 -3 -23 43.68 2.25 -2 3 23 1.04 0.44 2 3 -23 1.17 0.50 2 -3 -23 0.82 0.50 3 3 -23 2.62 0.66 -3 3 23 0.96 0.47 4 3 -23 26.76 1.67 -4 3 23 33.37 1.89 -4 -3 23 27.79 2.07 -5 3 23 30.29 1.87 5 3 -23 31.73 1.82 -5 -3 23 33.66 2.31 -6 3 23 5.01 0.82 -6 -3 23 4.68 1.05 -7 -3 23 12.29 1.67 -6 4 -23 0.68 0.51 -6 -4 -23 -0.42 0.43 -5 4 -23 16.50 1.49 -5 -4 -23 18.89 1.63 -4 4 -23 14.75 1.39 -4 -4 -23 12.64 1.32 -3 4 -23 33.77 2.01 -3 -4 -23 35.73 2.05 -2 4 -23 18.49 1.36 -2 -4 -23 12.88 1.31 -1 4 -23 5.15 0.84 -1 -4 -23 3.76 0.77 0 4 -23 0.25 0.45 0 -4 -23 0.42 0.47 1 4 -23 4.89 0.84 1 -4 -23 5.24 0.84 -2 4 23 16.39 1.32 2 4 -23 15.30 1.39 2 -4 -23 18.30 1.33 -3 4 23 38.44 2.14 3 4 -23 33.34 1.96 -4 4 23 12.64 1.30 4 4 -23 12.26 1.21 -4 -4 23 12.94 1.51 5 4 -23 15.65 1.37 -5 4 23 18.01 1.37 -5 -4 23 18.15 1.85 -6 4 23 -0.10 0.44 -6 -4 23 -0.15 0.63 -5 5 -23 0.75 0.53 -5 -5 -23 0.97 0.63 -4 5 -23 31.07 1.91 -4 -5 -23 29.86 1.95 -3 5 -23 2.52 0.66 -3 -5 -23 2.71 0.75 -2 5 -23 2.98 0.70 -2 -5 -23 2.56 0.74 -1 5 -23 0.67 0.50 -1 -5 -23 0.61 0.56 0 5 -23 25.16 1.68 0 -5 -23 26.37 1.70 -1 5 23 0.75 0.41 1 5 -23 1.03 0.53 1 -5 -23 1.00 0.55 -2 5 23 2.37 0.64 2 5 -23 1.96 0.66 3 5 -23 2.74 0.69 -3 5 23 2.88 0.70 -4 5 23 26.76 1.79 4 5 -23 28.77 1.78 5 5 -23 1.22 0.56 -5 5 23 0.77 0.52 -5 -5 23 1.62 0.74 -4 -6 -23 0.37 0.58 -3 6 -23 16.83 1.56 -3 -6 -23 19.43 1.64 -2 6 -23 0.24 0.43 -2 -6 -23 -0.20 0.49 -1 6 -23 0.75 0.52 -1 -6 -23 0.85 0.58 0 6 -23 -0.49 0.42 0 -6 -23 -0.33 0.49 -1 6 23 1.11 0.48 1 6 -23 0.39 0.51 1 -6 -23 1.19 0.66 -2 6 23 0.14 0.41 2 6 -23 -0.09 0.51 -3 6 23 19.22 1.52 3 6 -23 20.04 1.52 -4 6 23 0.55 0.48 4 6 -23 0.07 0.49 -1 -7 -23 23.17 1.67 0 -7 -23 0.16 0.56 -1 7 23 22.61 1.69 -7 0 -24 0.22 0.47 -6 0 -24 47.64 2.49 -5 0 -24 0.09 0.39 -4 0 -24 2.37 0.63 -3 0 -24 0.29 0.44 -2 0 -24 1.18 0.50 -1 0 -24 0.14 0.41 0 0 -24 20.79 1.41 1 0 -24 0.72 0.48 2 0 -24 0.62 0.46 3 0 -24 -0.26 0.38 -4 0 24 1.99 0.73 -5 0 24 0.08 0.58 -6 0 24 45.96 2.89 -7 0 24 -0.18 0.67 -7 1 -24 2.24 0.69 -7 -1 -24 2.00 0.66 -6 1 -24 3.79 0.78 -6 -1 -24 5.06 0.84 -5 1 -24 0.18 0.45 -5 -1 -24 0.30 0.44 -4 1 -24 8.79 1.02 -4 -1 -24 6.82 0.93 -3 1 -24 6.01 0.88 -3 -1 -24 7.79 0.97 -2 1 -24 40.39 2.17 -2 -1 -24 40.81 2.15 -1 1 -24 1.15 0.51 -1 -1 -24 0.66 0.48 0 1 -24 -0.31 0.36 0 -1 -24 0.08 0.41 1 1 -24 0.83 0.47 1 -1 -24 0.85 0.47 2 1 -24 42.17 2.19 2 -1 -24 40.83 2.12 3 -1 -24 7.45 0.93 4 1 -24 8.87 1.00 -4 -1 24 10.63 1.34 -5 -1 24 0.19 0.56 -6 -1 24 3.02 0.95 -7 -1 24 2.49 0.96 -7 2 -24 4.29 0.77 -7 2 -24 3.32 0.78 -6 2 -24 55.36 2.73 -6 -2 -24 49.22 2.66 -5 2 -24 0.11 0.44 -5 -2 -24 0.64 0.52 -4 2 -24 9.48 1.09 -4 -2 -24 9.30 1.11 -3 2 -24 0.03 0.42 -3 -2 -24 0.07 0.44 -2 2 -24 32.82 1.88 -2 -2 -24 29.26 1.79 -1 2 -24 7.10 0.96 -1 -2 -24 5.51 0.81 0 2 -24 102.74 4.15 0 -2 -24 91.50 3.98 1 2 -24 5.59 0.84 1 -2 -24 4.41 0.73 2 2 -24 30.60 1.83 2 -2 -24 33.91 1.83 3 2 -24 0.48 0.49 4 2 -24 8.45 1.01 -4 -2 24 9.60 1.29 -5 -2 24 0.46 0.59 -6 -2 24 49.10 3.06 -6 3 -24 4.08 0.81 -6 3 -24 3.08 0.68 -5 3 -24 5.97 0.92 -5 3 -24 7.13 0.90 -5 -3 -24 5.61 0.94 -4 3 -24 24.51 1.60 -4 -3 -24 19.76 1.53 -3 3 -24 6.65 0.94 -3 -3 -24 7.21 0.99 -2 3 -24 72.78 3.32 -2 -3 -24 70.33 3.27 -1 3 -24 0.81 0.51 -1 -3 -24 1.29 0.58 0 3 -24 0.71 0.49 0 -3 -24 -0.31 0.41 1 3 -24 0.46 0.46 1 -3 -24 0.22 0.45 2 3 -24 67.67 3.18 2 -3 -24 71.88 3.11 -3 3 24 6.42 0.89 3 3 -24 6.56 0.93 4 3 -24 20.33 1.42 -4 3 24 22.82 1.57 -4 -3 24 18.36 1.71 -5 3 24 8.02 1.04 -5 -3 24 6.42 1.17 -6 -3 24 4.98 1.10 -5 4 -24 0.12 0.46 -5 -4 -24 0.40 0.56 -4 4 -24 1.38 0.58 -4 -4 -24 0.94 0.57 -3 4 -24 2.22 0.62 -3 -4 -24 0.42 0.53 -2 4 -24 7.58 1.01 -2 -4 -24 5.65 0.92 -1 4 -24 1.87 0.63 -1 -4 -24 1.80 0.63 0 4 -24 4.02 0.80 0 -4 -24 3.94 0.80 1 4 -24 2.12 0.62 1 -4 -24 1.48 0.62 2 4 -24 8.07 1.05 -2 4 24 6.51 0.92 2 -4 -24 8.92 1.02 -3 4 24 1.25 0.55 3 4 -24 1.71 0.61 -4 4 24 1.94 0.60 4 4 -24 1.57 0.58 -5 4 24 0.54 0.49 5 4 -24 -0.04 0.51 -5 -4 24 0.26 0.61 -4 5 -24 22.23 1.60 -4 -5 -24 21.79 1.67 -3 5 -24 1.82 0.60 -3 -5 -24 1.61 0.68 -2 5 -24 65.86 3.23 -2 -5 -24 66.98 3.19 -1 5 -24 0.05 0.51 -1 -5 -24 0.06 0.52 0 5 -24 -0.17 0.46 0 -5 -24 0.14 0.53 1 5 -24 0.49 0.53 1 -5 -24 0.00 0.51 2 5 -24 70.33 3.26 -2 5 24 64.33 3.25 3 5 -24 2.54 0.70 -3 5 24 1.68 0.66 4 5 -24 19.85 1.52 -4 5 24 21.55 1.60 -2 -6 -24 15.06 1.47 -1 -6 -24 4.53 0.91 0 6 -24 27.65 1.88 0 -6 -24 30.16 1.88 -1 6 24 3.57 0.75 1 6 -24 2.90 0.76 1 -6 -24 3.28 0.85 -2 6 24 16.38 1.55 2 6 -24 14.58 1.45 -5 0 -25 -0.43 0.38 -4 0 -25 2.94 0.70 -3 0 -25 0.24 0.44 -2 0 -25 3.58 0.74 -1 0 -25 0.18 0.47 0 0 -25 0.17 0.43 1 0 -25 -0.17 0.44 2 0 -25 2.54 0.68 3 0 -25 0.91 0.53 -4 0 25 4.73 0.92 -5 0 25 0.06 0.61 -6 0 25 8.72 1.32 -5 1 -25 17.78 1.40 -5 -1 -25 19.53 1.46 -4 1 -25 0.76 0.50 -4 -1 -25 0.35 0.47 -3 1 -25 4.18 0.77 -3 -1 -25 4.71 0.82 -2 1 -25 0.19 0.46 -2 -1 -25 0.10 0.42 -1 1 -25 13.03 1.29 -1 -1 -25 13.92 1.30 0 1 -25 0.61 0.48 0 -1 -25 0.66 0.48 1 1 -25 12.90 1.25 1 -1 -25 11.80 1.17 2 1 -25 0.25 0.46 2 -1 -25 0.50 0.49 3 1 -25 4.81 0.84 3 -1 -25 5.11 0.82 -4 -1 25 1.19 0.65 -5 -1 25 16.71 1.73 -6 -1 25 0.52 0.70 -5 2 -25 5.02 0.88 -5 -2 -25 7.42 1.06 -4 2 -25 0.46 0.51 -4 -2 -25 1.30 0.61 -3 2 -25 58.45 2.81 -3 -2 -25 52.31 2.69 -2 2 -25 5.13 0.86 -2 -2 -25 4.02 0.76 -1 2 -25 21.28 1.48 -1 -2 -25 17.32 1.33 0 2 -25 1.05 0.53 0 -2 -25 1.10 0.52 1 2 -25 19.79 1.44 1 -2 -25 20.62 1.41 2 2 -25 2.90 0.68 2 -2 -25 3.12 0.69 3 2 -25 55.98 2.72 4 2 -25 -0.07 0.45 -4 -2 25 1.26 0.71 -5 -2 25 6.73 1.18 -4 3 -25 2.17 0.64 -4 -3 -25 2.30 0.71 -3 3 -25 3.90 0.80 -3 -3 -25 3.38 0.83 -2 3 -25 0.31 0.47 -2 -3 -25 -0.13 0.50 -1 3 -25 47.61 2.50 -1 -3 -25 47.99 2.46 0 3 -25 0.53 0.51 0 -3 -25 1.25 0.58 1 3 -25 46.92 2.47 1 -3 -25 48.21 2.40 2 3 -25 -0.19 0.42 2 -3 -25 0.03 0.49 3 3 -25 2.61 0.71 4 3 -25 1.54 0.63 -4 3 25 2.02 0.62 -5 -3 25 13.85 1.64 -3 4 -25 52.68 2.69 -3 -4 -25 50.54 2.71 -2 4 -25 0.72 0.51 -2 -4 -25 1.63 0.68 -1 4 -25 29.07 1.82 -1 -4 -25 25.21 1.73 0 4 -25 -0.01 0.48 0 -4 -25 0.14 0.52 1 4 -25 28.97 1.83 1 -4 -25 26.03 1.69 2 4 -25 1.78 0.65 3 4 -25 47.39 2.54 -3 4 25 52.49 2.68 -4 4 25 4.69 0.87 4 4 -25 4.59 0.84 -2 -5 -25 1.58 0.70 -1 -5 -25 1.95 0.73 0 5 -25 0.39 0.54 0 -5 -25 0.71 0.59 1 5 -25 2.47 0.73 1 -5 -25 2.35 0.74 -2 5 25 1.92 0.61 2 5 -25 1.71 0.67 -4 0 -26 36.33 2.10 -3 0 -26 -0.35 0.45 -2 0 -26 4.13 0.79 -1 0 -26 -0.13 0.42 0 0 -26 58.99 2.84 1 0 -26 -0.06 0.48 2 0 -26 4.17 0.79 3 0 -26 -0.33 0.43 -4 1 -26 11.97 1.27 -4 -1 -26 12.94 1.32 -3 1 -26 15.57 1.41 -3 -1 -26 12.34 1.28 -2 1 -26 11.30 1.24 -2 -1 -26 9.91 1.15 -1 1 -26 4.93 0.86 -1 -1 -26 3.80 0.76 0 1 -26 0.10 0.48 0 -1 -26 -0.30 0.45 1 1 -26 5.39 0.85 1 -1 -26 5.35 0.85 2 1 -26 11.30 1.18 2 -1 -26 11.06 1.16 3 1 -26 16.86 1.32 -3 2 -26 3.21 0.76 -3 -2 -26 2.42 0.70 -2 2 -26 30.58 1.88 -2 -2 -26 27.73 1.77 -1 2 -26 17.71 1.51 -1 -2 -26 12.41 1.26 0 2 -26 138.94 5.47 0 -2 -26 131.04 5.36 1 2 -26 14.70 1.37 1 -2 -26 14.82 1.36 2 2 -26 30.75 1.86 2 -2 -26 30.24 1.81 3 2 -26 3.03 0.75 4 2 -26 39.70 2.19 -3 -3 -26 6.48 0.99 -2 3 -26 6.82 1.03 -2 -3 -26 5.57 0.95 -1 3 -26 4.78 0.89 -1 -3 -26 3.01 0.76 0 3 -26 -0.46 0.47 0 -3 -26 -0.08 0.50 1 3 -26 3.56 0.79 1 -3 -26 3.22 0.72 2 3 -26 6.29 0.99 2 -3 -26 6.13 0.94 3 3 -26 6.77 0.99 -1 -4 -26 12.76 1.33 0 4 -26 20.17 1.58 0 -4 -26 21.84 1.60 1 4 -26 11.58 1.30 1 -4 -26 12.29 1.26 -2 0 -27 0.92 0.57 -1 0 -27 0.20 0.49 0 0 -27 1.22 0.61 1 0 -27 -0.24 0.51 2 0 -27 1.40 0.62 -2 -1 -27 0.18 0.53 -1 1 -27 7.25 1.02 -1 -1 -27 8.00 1.03 0 1 -27 3.52 0.75 0 -1 -27 1.23 0.61 1 1 -27 8.36 1.08 1 -1 -27 7.58 0.99 2 1 -27 0.41 0.54 2 -1 -27 -0.08 0.50 -1 2 -27 26.72 1.78 -1 -2 -27 26.77 1.74 0 2 -27 1.67 0.66 0 -2 -27 1.12 0.59 1 2 -27 27.86 1.82 1 -2 -27 27.03 1.72 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 18907 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -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 0.35873(4) 0.09596(2) 0.55530(4) 0.01943(14) Uani 1 1 d . . . . . Ru1 Ru 0.33960(3) 0.250000 1.05827(3) 0.01231(12) Uani 1 2 d S T P . . Ru2 Ru 0.16885(3) 0.250000 0.96109(3) 0.01291(12) Uani 1 2 d S T P . . P1 P 0.32499(7) 0.15522(4) 0.84096(8) 0.01595(19) Uani 1 1 d . . . . . P2 P 0.18641(7) 0.35004(4) 1.16843(8) 0.01683(19) Uani 1 1 d . . . . . O1 O 0.39926(19) 0.18756(11) 0.9363(2) 0.0211(5) Uani 1 1 d . . . . . O2 O 0.21217(19) 0.18582(11) 0.8356(2) 0.0234(5) Uani 1 1 d . . . . . O3 O 0.3767(2) 0.15092(10) 0.7119(2) 0.0217(5) Uani 1 1 d . . . . . O4 O 0.3082(2) 0.08886(11) 0.8906(2) 0.0243(5) Uani 1 1 d D . . . . O5 O 0.29384(19) 0.31357(11) 1.1859(2) 0.0212(5) Uani 1 1 d . . . . . O6 O 0.1105(2) 0.31348(12) 1.0782(2) 0.0271(6) Uani 1 1 d . . . . . O7 O 0.1285(2) 0.35826(11) 1.2938(2) 0.0247(5) Uani 1 1 d . . . . . O8 O 0.2135(3) 0.40957(11) 1.1049(3) 0.0358(7) Uani 1 1 d . . . . . O9 O 0.5174(3) 0.250000 1.1423(4) 0.0287(8) Uani 1 2 d DS T P . . O10 O 0.0052(3) 0.250000 0.8498(4) 0.0260(8) Uani 1 2 d DS T P . . O11 O 0.3914(2) 0.16808(12) 0.4283(2) 0.0283(6) Uani 1 1 d . . . . . H11A H 0.331460 0.181824 0.399552 0.042 Uiso 1 1 d R U . . . H11B H 0.425920 0.196004 0.466002 0.042 Uiso 1 1 d R U . . . O12 O 0.5314(2) 0.07966(12) 0.5899(3) 0.0322(6) Uani 1 1 d . . . . . H12B H 0.563110 0.070525 0.520939 0.048 Uiso 1 1 d R U . . . H12C H 0.559040 0.111775 0.619449 0.048 Uiso 1 1 d R U . . . O13 O 0.3217(3) 0.02300(12) 0.6730(3) 0.0389(7) Uani 1 1 d . . . . . H13A H 0.252747 0.018409 0.675285 0.058 Uiso 1 1 d R U . . . H13B H 0.351237 -0.008561 0.643106 0.058 Uiso 1 1 d R U . . . O14 O 0.1959(2) 0.11849(12) 0.5294(2) 0.0297(6) Uani 1 1 d . . . . . H14A H 0.160005 0.087036 0.510410 0.045 Uiso 1 1 d R U . . . H14C H 0.191315 0.143766 0.469300 0.045 Uiso 1 1 d R U . . . O15 O 0.3654(3) 0.03611(13) 0.4045(3) 0.0392(7) Uani 1 1 d . . . . . H15B H 0.411149 0.048911 0.350244 0.059 Uiso 1 1 d R U . . . H15C H 0.386669 0.002341 0.433074 0.059 Uiso 1 1 d R U . . . O16 O 0.9495(2) 0.07232(13) 0.3223(3) 0.0380(7) Uani 1 1 d . . . . . H3D H 0.893761 0.057497 0.368320 0.046 Uiso 1 1 d R U . . . H3A H 0.996811 0.096507 0.363210 0.046 Uiso 1 1 d R U . . . N1 N 0.6380(5) 0.250000 0.8970(5) 0.0463(14) Uani 1 2 d S T P . . H2D H 0.578118 0.229910 0.871267 0.056 Uiso 0.5 1 d R U P . . H2A H 0.620648 0.273820 0.962886 0.069 Uiso 0.5 1 d R U P . . H2B H 0.689788 0.223580 0.920866 0.069 Uiso 0.5 1 d R U P . . H2C H 0.663468 0.272700 0.832847 0.069 Uiso 0.5 1 d R U P . . O17 O 0.0398(2) 0.04984(13) 0.6417(3) 0.0401(7) Uani 1 1 d . . . . . H3E H 0.070384 0.076455 0.695251 0.048 Uiso 1 1 d R U . . . H1A H -0.010906 0.069295 0.595461 0.048 Uiso 1 1 d R U . . . H3 H 0.278(4) 0.086(3) 0.964(3) 0.073(19) Uiso 1 1 d D . . . . H1 H 0.539(4) 0.2821(13) 1.174(4) 0.050(15) Uiso 1 1 d D . . . . H2 H -0.031(4) 0.2818(14) 0.831(4) 0.051(14) Uiso 1 1 d D . . . . 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 0.0224(3) 0.0178(3) 0.0181(2) -0.00261(17) 0.00111(17) -0.00078(19) Ru1 0.0127(2) 0.0119(2) 0.01236(19) 0.000 -0.00105(12) 0.000 Ru2 0.0129(2) 0.0122(2) 0.01359(19) 0.000 -0.00143(13) 0.000 P1 0.0191(4) 0.0138(4) 0.0149(4) -0.0023(3) 0.0007(3) 0.0009(3) P2 0.0197(4) 0.0159(4) 0.0149(4) -0.0025(3) 0.0010(3) 0.0021(3) O1 0.0173(12) 0.0241(13) 0.0217(12) -0.0086(9) -0.0018(9) 0.0041(10) O2 0.0227(12) 0.0234(13) 0.0242(12) -0.0096(10) -0.0066(10) 0.0053(10) O3 0.0283(13) 0.0176(12) 0.0193(12) -0.0040(9) 0.0038(10) -0.0036(10) O4 0.0340(14) 0.0178(12) 0.0213(13) -0.0004(10) 0.0062(11) 0.0008(10) O5 0.0192(12) 0.0242(12) 0.0202(11) -0.0087(10) -0.0040(9) 0.0035(10) O6 0.0181(12) 0.0337(14) 0.0295(13) -0.0162(11) -0.0049(10) 0.0091(11) O7 0.0252(12) 0.0307(14) 0.0181(12) -0.0047(10) 0.0040(10) 0.0038(11) O8 0.0614(19) 0.0170(13) 0.0290(14) -0.0013(11) 0.0165(14) 0.0069(13) O9 0.028(2) 0.023(2) 0.035(2) 0.000 -0.0153(16) 0.000 O10 0.0195(18) 0.0193(19) 0.039(2) 0.000 -0.0126(16) 0.000 O11 0.0253(13) 0.0328(15) 0.0268(13) 0.0056(11) -0.0035(10) -0.0076(11) O12 0.0268(14) 0.0342(15) 0.0357(14) -0.0014(12) 0.0066(12) 0.0030(12) O13 0.065(2) 0.0194(13) 0.0321(15) -0.0020(11) 0.0075(13) -0.0095(13) O14 0.0261(13) 0.0367(15) 0.0264(13) 0.0042(11) -0.0029(11) -0.0060(12) O15 0.0586(19) 0.0283(15) 0.0308(15) -0.0069(12) 0.0063(14) 0.0045(14) O16 0.0293(15) 0.0425(17) 0.0422(16) 0.0055(13) 0.0033(12) -0.0084(12) N1 0.066(4) 0.043(3) 0.029(3) 0.000 0.014(3) 0.000 O17 0.0286(15) 0.0427(17) 0.0490(17) 0.0098(14) 0.0000(13) 0.0006(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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 O3 Co1 O14 93.62(10) . . O3 Co1 O15 171.00(11) . . O14 Co1 O15 95.32(11) . . O3 Co1 O13 90.59(10) . . O14 Co1 O13 93.38(12) . . O15 Co1 O13 87.86(11) . . O3 Co1 O11 91.98(10) . . O14 Co1 O11 85.05(10) . . O15 Co1 O11 89.81(11) . . O13 Co1 O11 177.07(11) . . O3 Co1 O12 82.07(10) . . O14 Co1 O12 175.17(11) . . O15 Co1 O12 89.03(11) . . O13 Co1 O12 88.85(12) . . O11 Co1 O12 92.89(10) . . O1 Ru1 O1 86.60(14) . 8_565 O1 Ru1 O5 174.87(9) . . O1 Ru1 O5 92.27(10) 8_565 . O1 Ru1 O5 92.27(10) . 8_565 O1 Ru1 O5 174.87(9) 8_565 8_565 O5 Ru1 O5 88.42(14) . 8_565 O1 Ru1 Ru2 92.46(7) . . O1 Ru1 Ru2 92.46(7) 8_565 . O5 Ru1 Ru2 92.59(6) . . O5 Ru1 Ru2 92.59(6) 8_565 . O1 Ru1 O9 84.66(10) . . O1 Ru1 O9 84.66(10) 8_565 . O5 Ru1 O9 90.26(10) . . O5 Ru1 O9 90.26(10) 8_565 . Ru2 Ru1 O9 176.03(10) . . O6 Ru2 O6 89.59(16) . 8_565 O6 Ru2 O2 174.21(9) . . O6 Ru2 O2 89.78(11) 8_565 . O6 Ru2 O2 89.78(11) . 8_565 O6 Ru2 O2 174.21(9) 8_565 8_565 O2 Ru2 O2 90.27(14) . 8_565 O6 Ru2 O10 90.32(10) . . O6 Ru2 O10 90.32(10) 8_565 . O2 Ru2 O10 83.94(9) . . O2 Ru2 O10 83.93(9) 8_565 . O6 Ru2 Ru1 92.70(7) . . O6 Ru2 Ru1 92.70(7) 8_565 . O2 Ru2 Ru1 93.08(7) . . O2 Ru2 Ru1 93.08(7) 8_565 . O10 Ru2 Ru1 175.75(10) . . O3 P1 O1 112.03(14) . . O3 P1 O2 111.80(14) . . O1 P1 O2 110.18(13) . . O3 P1 O4 107.11(13) . . O1 P1 O4 107.39(14) . . O2 P1 O4 108.11(14) . . O7 P2 O8 112.37(14) . . O7 P2 O5 110.78(13) . . O8 P2 O5 108.96(16) . . O7 P2 O6 108.62(14) . . O8 P2 O6 108.47(16) . . O5 P2 O6 107.49(13) . . P1 O1 Ru1 121.68(14) . . P1 O2 Ru2 121.67(13) . . P1 O3 Co1 135.74(15) . . P1 O4 H3 115(4) . . P2 O5 Ru1 121.22(13) . . P2 O6 Ru2 122.21(14) . . Ru1 O9 H1 117(3) . . Ru1 O9 H1 117(3) . 8_565 H1 O9 H1 118(7) . 8_565 Ru2 O10 H2 124(3) . . Ru2 O10 H2 124(3) . 8_565 H2 O10 H2 112(7) . 8_565 Co1 O11 H11A 109.6 . . Co1 O11 H11B 110.6 . . H11A O11 H11B 109.3 . . Co1 O12 H12B 109.8 . . Co1 O12 H12C 107.8 . . H12B O12 H12C 109.5 . . Co1 O13 H13A 109.0 . . Co1 O13 H13B 109.4 . . H13A O13 H13B 109.4 . . Co1 O14 H14A 109.0 . . Co1 O14 H14C 108.8 . . H14A O14 H14C 109.7 . . Co1 O15 H15B 109.0 . . Co1 O15 H15C 108.0 . . H15B O15 H15C 109.6 . . H3D O16 H3A 116.6 . . H2D N1 H2A 109.6 . . H2D N1 H2B 109.2 . . H2A N1 H2B 109.6 . . H2D N1 H2C 109.6 . . H2A N1 H2C 109.2 . . H2B N1 H2C 109.6 . . H2D N1 H2D 59.7 . 8_565 H2A N1 H2D 75.4 . 8_565 H2B N1 H2D 168.9 . 8_565 H2C N1 H2D 77.0 . 8_565 H2D N1 H2A 75.4 . 8_565 H2A N1 H2A 72.3 . 8_565 H2B N1 H2A 64.1 . 8_565 H2C N1 H2A 173.4 . 8_565 H2D N1 H2A 109.6 8_565 8_565 H2D N1 H2B 168.9 . 8_565 H2A N1 H2B 64.1 . 8_565 H2B N1 H2B 81.7 . 8_565 H2C N1 H2B 66.4 . 8_565 H2D N1 H2B 109.2 8_565 8_565 H2A N1 H2B 109.6 8_565 8_565 H2D N1 H2C 77.0 . 8_565 H2A N1 H2C 173.4 . 8_565 H2B N1 H2C 66.4 . 8_565 H2C N1 H2C 68.4 . 8_565 H2D N1 H2C 109.6 8_565 8_565 H2A N1 H2C 109.2 8_565 8_565 H2B N1 H2C 109.6 8_565 8_565 H3E O17 H1A 107.9 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O3 2.066(2) . Co1 O14 2.067(3) . Co1 O15 2.076(3) . Co1 O13 2.094(3) . Co1 O11 2.128(3) . Co1 O12 2.169(3) . Ru1 O1 2.029(2) . Ru1 O1 2.029(2) 8_565 Ru1 O5 2.031(2) . Ru1 O5 2.031(2) 8_565 Ru1 Ru2 2.3215(5) . Ru1 O9 2.343(4) . Ru2 O6 2.007(2) . Ru2 O6 2.007(2) 8_565 Ru2 O2 2.018(2) . Ru2 O2 2.018(2) 8_565 Ru2 O10 2.315(3) . P1 O3 1.502(2) . P1 O1 1.533(2) . P1 O2 1.537(2) . P1 O4 1.582(2) . P2 O7 1.509(2) . P2 O8 1.522(3) . P2 O5 1.553(2) . P2 O6 1.557(3) . O4 H3 0.86(2) . O9 H1 0.832(19) . O9 H1 0.832(19) 8_565 O10 H2 0.857(19) . O10 H2 0.857(19) 8_565 O11 H11A 0.8485 . O11 H11B 0.8499 . O12 H12B 0.8482 . O12 H12C 0.8501 . O13 H13A 0.8481 . O13 H13B 0.8505 . O14 H14A 0.8504 . O14 H14C 0.8496 . O15 H15B 0.8484 . O15 H15C 0.8509 . O16 H3D 0.8984 . O16 H3A 0.8993 . N1 H2D 0.8988 . N1 H2A 0.8993 . N1 H2B 0.8995 . N1 H2C 0.8992 . N1 H2D 0.8987 8_565 N1 H2A 0.8992 8_565 N1 H2B 0.8995 8_565 N1 H2C 0.8992 8_565 O17 H3E 0.8996 . O17 H1A 0.8988 .