#------------------------------------------------------------------------------ #$Date: 2021-10-17 01:57:16 +0300 (Sun, 17 Oct 2021) $ #$Revision: 269982 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708578.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_7708578 loop_ _publ_author_name 'Otsuka, Hiroki' 'Kobayashi, Atsushi' 'Yoshida, Masaki' 'Kato, Masako' _publ_section_title ; Carbazole modification of Ruthenium Bipyridine--dicarboxylate Oxygen Evolution Molecular Catalyst ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02824C _journal_year 2021 _chemical_formula_moiety 'C46 H30 N6 O4 Ru, 2(C H2 Cl2)' _chemical_formula_sum 'C48 H34 Cl4 N6 O4 Ru' _chemical_formula_weight 1001.68 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-08-18 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2021-08-18 deposited with the CCDC. 2021-10-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.8950(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.08230(10) _cell_length_b 25.8123(5) _cell_length_c 20.3078(3) _cell_measurement_reflns_used 10045 _cell_measurement_temperature 150 _cell_measurement_theta_max 76.9550 _cell_measurement_theta_min 2.7650 _cell_volume 4226.88(12) _computing_cell_refinement 'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150 _diffrn_detector 'CCD plate' _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -75.00 -50.00 0.50 2.71 -- -46.37 123.00-153.00 50 2 \w -87.00 -62.00 0.50 6.72 -- -84.50 123.00-153.00 50 3 \w -133.00 -23.00 0.50 6.72 -- -84.50 149.00 9.00 220 4 \w -72.00 -9.00 0.50 6.72 -- -84.50 19.00 90.00 126 5 \w -130.00-105.00 0.50 6.72 -- -84.50-149.00 -36.00 50 6 \w 36.00 83.00 0.50 2.71 -- 46.37-123.00 126.00 94 7 \w 66.00 103.00 0.50 6.72 -- 108.56-123.00 126.00 74 8 \w 36.00 69.00 0.50 6.72 -- 108.56 -37.00 60.00 66 9 \w 38.00 69.00 0.50 6.72 -- 108.56 -37.00 0.00 62 10 \w 38.00 67.00 0.50 6.72 -- 108.56 -37.00 -30.00 58 11 \w 36.00 62.00 0.50 6.72 -- 108.56 -37.00 -90.00 52 12 \w 36.00 68.00 0.50 6.72 -- 108.56 -37.00-120.00 64 13 \w 41.00 76.00 0.50 6.72 -- 108.56 -19.00 -90.00 70 14 \w 36.00 131.00 0.50 6.72 -- 108.56 -77.00 -90.00 190 15 \w 85.00 129.00 0.50 6.72 -- 108.56-149.00 -36.00 88 16 \w 43.00 132.00 0.50 6.72 -- 108.56 -77.00 120.00 178 17 \w 44.00 69.00 0.50 6.72 -- 108.56 -37.00 90.00 50 18 \w 36.00 61.00 0.50 6.72 -- 108.56 -37.00 -60.00 50 19 \w 35.00 68.00 0.50 6.72 -- 108.56 -19.00-120.00 66 20 \w 23.00 117.00 0.50 2.71 -- 46.37 77.00 -90.00 188 21 \w 79.00 118.00 0.50 2.71 -- 46.37 123.00-153.00 78 22 \w 85.00 111.00 0.50 2.71 -- 46.37 57.00-150.00 52 23 \w 101.00 126.00 0.50 6.72 -- 108.56 123.00-153.00 50 24 \w 62.00 87.00 0.50 2.71 -- 46.37 149.00 9.00 50 25 \w 64.00 122.00 0.50 6.72 -- 108.56 149.00 9.00 116 26 \w 33.00 77.00 0.50 2.71 -- 46.37 57.00-150.00 88 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0142257000 _diffrn_orient_matrix_UB_12 -0.0577406000 _diffrn_orient_matrix_UB_13 0.0185403000 _diffrn_orient_matrix_UB_21 -0.0154734000 _diffrn_orient_matrix_UB_22 0.0139091000 _diffrn_orient_matrix_UB_23 0.0731080000 _diffrn_orient_matrix_UB_31 -0.1899570000 _diffrn_orient_matrix_UB_32 -0.0055422000 _diffrn_orient_matrix_UB_33 -0.0097766000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_unetI/netI 0.0482 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 32223 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.475 _diffrn_reflns_theta_min 2.773 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 5.777 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.58140 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.574 _exptl_crystal_description needle _exptl_crystal_F_000 2032 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH, CH2CL2, Et2O' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.001 _refine_diff_density_max 1.456 _refine_diff_density_min -1.264 _refine_diff_density_rms 0.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 568 _refine_ls_number_reflns 8639 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0754 _refine_ls_R_factor_gt 0.0648 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+9.1629P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1679 _refine_ls_wR_factor_ref 0.1747 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7460 _reflns_number_total 8639 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02824c2.cif _cod_data_source_block Rubda-C2 _cod_database_code 7708578 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Ru C H N O' _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 0.994 _shelx_estimated_absorpt_t_min 0.206 _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C01N(H01R,H01S), C01R(H01A,H01N) 2.b Aromatic/amide H refined with riding coordinates: C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C010(H010), C011(H011), C014(H014), C016(H016), C017(H017), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01Q(H01Q) ; _shelx_res_file ; TITL ohd2-001_rubda-cpy_2_a.res in P2(1)/n ohd2-001_rubda-cpy_2.res created by SHELXL-2018/3 at 23:33:20 on 07-Apr-2020 REM Old TITL ohd2-001_rubda-cpy_2_a.res in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.145, Rweak 0.012, Alpha 0.061 REM 1.241 for 212 systematic absences, Orientation as input REM Formula found by SHELXT: C48 N4 O10 Ru CELL 1.54184 8.0823 25.8123 20.3078 90 93.895 90 ZERR 4 0.0001 0.0005 0.0003 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O Ru UNIT 192 136 16 24 16 4 L.S. 25 PLAN 5 SIZE 0.4 0.02 0.001 TEMP -123.15 CONF list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.093000 9.162901 FVAR 0.21362 RU01 6 0.378605 0.519257 0.233808 11.00000 0.02501 0.02844 = 0.01935 0.00142 -0.00494 -0.00107 CL4 3 0.792970 0.618990 0.549957 11.00000 0.05579 0.08334 = 0.04714 -0.00694 -0.00063 -0.01036 CL3 3 0.494207 0.647111 0.468429 11.00000 0.07613 0.07716 = 0.05274 -0.00259 -0.00517 0.00968 CL2 3 0.355722 0.372015 -0.036895 11.00000 0.08809 0.09582 = 0.07054 -0.00544 -0.00264 -0.02346 CL1 3 0.681712 0.375382 0.033471 11.00000 0.06436 0.12708 = 0.11535 0.04747 0.01478 0.02812 O006 5 0.582088 0.513760 0.311104 11.00000 0.02292 0.05139 = 0.02202 0.00334 -0.01035 -0.00129 O007 5 0.418037 0.514479 0.128519 11.00000 0.02840 0.03870 = 0.01901 0.00036 -0.00402 -0.00130 O008 5 0.268624 0.502724 0.032479 11.00000 0.03992 0.06577 = 0.02358 -0.00703 -0.00582 0.00303 N009 4 0.154233 0.520834 0.193750 11.00000 0.03375 0.02564 = 0.02054 0.00105 -0.00333 -0.00179 N00A 4 0.262416 0.522344 0.313970 11.00000 0.02853 0.03057 = 0.02177 0.00295 -0.00861 -0.00181 N00B 4 0.498618 0.760958 0.236873 11.00000 0.05215 0.03149 = 0.04241 -0.00022 -0.00017 -0.00018 N00C 4 0.410146 0.600215 0.231781 11.00000 0.02878 0.02289 = 0.02157 -0.00012 -0.00239 -0.00109 O00D 5 0.618189 0.507042 0.421272 11.00000 0.03448 0.07112 = 0.02614 0.00373 -0.00932 0.00094 N00E 4 0.486553 0.279469 0.253395 11.00000 0.04731 0.03201 = 0.03770 0.00278 -0.00172 0.00386 N00F 4 0.392319 0.438829 0.235640 11.00000 0.03864 0.03487 = 0.03609 0.00791 -0.00721 0.00062 C00G 1 0.122377 0.516418 0.128132 11.00000 0.03181 0.02657 = 0.02421 0.00074 -0.00813 -0.00182 C00H 1 0.031461 0.523871 0.236493 11.00000 0.02724 0.02632 = 0.02647 0.00161 -0.00549 -0.00064 C00I 1 0.092865 0.524993 0.305662 11.00000 0.03021 0.02967 = 0.02510 0.00299 -0.00254 -0.00031 C00J 1 0.470188 0.707389 0.233419 11.00000 0.03132 0.03559 = 0.04062 0.00235 -0.00116 -0.00312 C00K 1 0.000965 0.527852 0.361434 11.00000 0.02645 0.03333 = 0.03280 0.00284 -0.00263 0.00172 AFIX 43 H00K 2 -0.116691 0.529527 0.357111 11.00000 -1.20000 AFIX 0 C00L 1 0.342816 0.519834 0.374465 11.00000 0.03520 0.04230 = 0.01845 0.00392 -0.00682 -0.00112 C00M 1 -0.167934 0.520047 0.142444 11.00000 0.02857 0.03146 = 0.03396 0.00121 -0.01156 0.00046 AFIX 43 H00M 2 -0.279356 0.520279 0.124237 11.00000 -1.20000 AFIX 0 C00N 1 -0.038408 0.516219 0.100828 11.00000 0.03559 0.02925 = 0.02705 0.00083 -0.00751 -0.00332 AFIX 43 H00N 2 -0.060551 0.513516 0.054412 11.00000 -1.20000 AFIX 0 C00O 1 0.542772 0.363893 0.205470 11.00000 0.03902 0.04134 = 0.03405 -0.00125 -0.00046 0.00160 AFIX 43 H00O 2 0.625750 0.349195 0.180259 11.00000 -1.20000 AFIX 0 C00P 1 0.256465 0.523372 0.430037 11.00000 0.03923 0.04634 = 0.02524 0.00639 -0.00375 0.00093 AFIX 43 H00P 2 0.313247 0.522523 0.472546 11.00000 -1.20000 AFIX 0 C00Q 1 0.308755 0.408376 0.275896 11.00000 0.03737 0.03277 = 0.03403 0.00110 -0.00365 0.00071 AFIX 43 H00Q 2 0.226202 0.423986 0.300500 11.00000 -1.20000 AFIX 0 C00R 1 0.335582 0.356702 0.283364 11.00000 0.03740 0.03738 = 0.03440 0.00335 -0.00319 -0.00033 AFIX 43 H00R 2 0.273841 0.337133 0.312818 11.00000 -1.20000 AFIX 0 C00S 1 -0.135329 0.523548 0.210721 11.00000 0.02668 0.03031 = 0.03135 0.00467 -0.00367 0.00110 AFIX 43 H00S 2 -0.223505 0.525667 0.239245 11.00000 -1.20000 AFIX 0 C00T 1 0.085908 0.528189 0.423599 11.00000 0.03982 0.05065 = 0.02745 0.00373 0.00754 0.00021 AFIX 43 H00T 2 0.025747 0.531773 0.461934 11.00000 -1.20000 AFIX 0 C00U 1 0.280298 0.510571 0.092301 11.00000 0.03339 0.03033 = 0.02485 -0.00010 -0.00490 -0.00165 C00V 1 0.481690 0.250146 0.312193 11.00000 0.03653 0.03492 = 0.04324 0.00323 -0.00618 -0.00102 C00W 1 0.526177 0.246338 0.202119 11.00000 0.03838 0.03984 = 0.05055 -0.00400 -0.00189 -0.00278 C00X 1 0.475412 0.791619 0.293251 11.00000 0.05205 0.03557 = 0.04786 -0.00308 -0.01093 0.00290 C00Y 1 0.454519 0.332761 0.247382 11.00000 0.03859 0.03503 = 0.03708 0.00028 -0.00463 0.00216 C00Z 1 0.562827 0.792302 0.188457 11.00000 0.03289 0.03988 = 0.05363 0.00861 -0.00486 -0.00173 C010 1 0.508147 0.415665 0.201255 11.00000 0.03640 0.02965 = 0.03184 -0.00134 -0.00360 -0.00096 AFIX 43 H010 2 0.568898 0.436325 0.172617 11.00000 -1.20000 AFIX 0 C011 1 0.451571 0.265410 0.375938 11.00000 0.05008 0.03841 = 0.04278 0.00119 -0.00742 0.00373 AFIX 43 H011 2 0.428524 0.300567 0.385694 11.00000 -1.20000 AFIX 0 C012 1 0.529616 0.513020 0.369854 11.00000 0.02931 0.04534 = 0.02375 0.00562 -0.00630 -0.00280 C013 1 0.546901 0.195878 0.227679 11.00000 0.04391 0.03561 = 0.05332 -0.00051 0.00088 0.00101 C014 1 0.402772 0.682211 0.177472 11.00000 0.05180 0.04152 = 0.03642 0.00844 -0.01021 -0.00020 AFIX 43 H014 2 0.374519 0.701276 0.138299 11.00000 -1.20000 AFIX 0 C015 1 0.520152 0.198696 0.298190 11.00000 0.04321 0.03653 = 0.04669 -0.00090 -0.00731 -0.00191 C016 1 0.645011 0.882190 0.175471 11.00000 0.03519 0.04764 = 0.07659 0.01305 -0.01263 -0.00422 AFIX 43 H016 2 0.657204 0.916487 0.192069 11.00000 -1.20000 AFIX 0 C017 1 0.686121 0.870112 0.112397 11.00000 0.04308 0.05372 = 0.08273 0.02873 -0.00525 -0.00640 AFIX 43 H017 2 0.727202 0.896520 0.085301 11.00000 -1.20000 AFIX 0 C018 1 0.585232 0.842739 0.214049 11.00000 0.03392 0.03807 = 0.06962 0.00497 -0.01114 0.00228 C019 1 0.510545 0.880858 0.328309 11.00000 0.05741 0.03307 = 0.06875 -0.00624 -0.02075 0.00236 AFIX 43 H019 2 0.549087 0.915047 0.321249 11.00000 -1.20000 AFIX 0 C01A 1 0.529537 0.842442 0.280738 11.00000 0.03967 0.03744 = 0.06157 0.00425 -0.01787 0.00209 C01B 1 0.509659 0.676444 0.288790 11.00000 0.05758 0.04080 = 0.04473 -0.00292 -0.01600 -0.00481 AFIX 43 H01B 2 0.558259 0.691673 0.328068 11.00000 -1.20000 AFIX 0 C01C 1 0.526785 0.161478 0.348207 11.00000 0.06189 0.03253 = 0.05531 0.00415 -0.00790 0.00563 AFIX 43 H01C 2 0.555195 0.126614 0.339110 11.00000 -1.20000 AFIX 0 C01D 1 0.607436 0.779833 0.125142 11.00000 0.04212 0.05219 = 0.05998 0.00689 0.00134 0.00018 AFIX 43 H01D 2 0.596636 0.745563 0.108339 11.00000 -1.20000 AFIX 0 C01E 1 0.376826 0.629212 0.178939 11.00000 0.04021 0.04209 = 0.04032 -0.00213 -0.00676 0.00286 AFIX 43 H01E 2 0.332582 0.612782 0.139748 11.00000 -1.20000 AFIX 0 C01F 1 0.398999 0.779225 0.350410 11.00000 0.05655 0.04210 = 0.05234 -0.00283 -0.00616 0.00171 AFIX 43 H01F 2 0.361142 0.745057 0.358120 11.00000 -1.20000 AFIX 0 C01G 1 0.536357 0.255699 0.135020 11.00000 0.06071 0.04232 = 0.04898 -0.00072 0.00516 -0.00033 AFIX 43 H01G 2 0.520046 0.289452 0.117091 11.00000 -1.20000 AFIX 0 C01H 1 0.581804 0.154684 0.185956 11.00000 0.06972 0.03817 = 0.06382 -0.00619 0.01243 -0.00315 AFIX 43 H01H 2 0.597065 0.120598 0.202937 11.00000 -1.20000 AFIX 0 C01I 1 0.380004 0.818444 0.395721 11.00000 0.06817 0.06494 = 0.05094 -0.00391 -0.00659 0.00670 AFIX 43 H01I 2 0.327535 0.810987 0.435101 11.00000 -1.20000 AFIX 0 C01J 1 0.456113 0.227949 0.424767 11.00000 0.06333 0.04710 = 0.04322 0.00570 -0.00838 0.00178 AFIX 43 H01J 2 0.434839 0.237485 0.468578 11.00000 -1.20000 AFIX 0 C01K 1 0.668429 0.819843 0.087741 11.00000 0.04944 0.06631 = 0.06686 0.02271 0.00458 -0.00025 AFIX 43 H01K 2 0.698804 0.812723 0.044279 11.00000 -1.20000 AFIX 0 C01L 1 0.436413 0.869038 0.384926 11.00000 0.07287 0.04701 = 0.05327 -0.01135 -0.01675 0.00268 AFIX 43 H01L 2 0.422957 0.895131 0.417119 11.00000 -1.20000 AFIX 0 C01M 1 0.491699 0.176042 0.410540 11.00000 0.05976 0.04455 = 0.05420 0.01561 -0.00990 0.00340 AFIX 43 H01M 2 0.491409 0.150775 0.444546 11.00000 -1.20000 AFIX 0 C01N 1 0.495045 0.408785 0.015075 11.00000 0.05427 0.06706 = 0.05895 0.00111 0.00265 0.00360 AFIX 23 H01R 2 0.518741 0.441961 -0.006861 11.00000 -1.20000 H01S 2 0.442937 0.416827 0.056608 11.00000 -1.20000 AFIX 0 C01O 1 0.478738 0.624524 0.286683 11.00000 0.06750 0.04511 = 0.03418 0.00197 -0.01296 -0.00061 AFIX 43 H01O 2 0.506126 0.604431 0.325078 11.00000 -1.20000 AFIX 0 C01P 1 0.571205 0.213913 0.095294 11.00000 0.07258 0.05500 = 0.04947 -0.00940 0.00502 -0.00735 AFIX 43 H01P 2 0.580043 0.219444 0.049418 11.00000 -1.20000 AFIX 0 C01Q 1 0.593438 0.164487 0.120483 11.00000 0.08368 0.04685 = 0.06108 -0.01658 0.01773 -0.01030 AFIX 43 H01Q 2 0.617235 0.136871 0.091682 11.00000 -1.20000 AFIX 0 C01R 1 0.587355 0.601763 0.522906 11.00000 0.05540 0.06669 = 0.04950 -0.00574 -0.00222 -0.00639 AFIX 23 H01A 2 0.588472 0.567589 0.500810 11.00000 -1.20000 H01N 2 0.520369 0.598449 0.561731 11.00000 -1.20000 AFIX 0 HKLF 4 REM ohd2-001_rubda-cpy_2_a.res in P2(1)/n REM wR2 = 0.1747, GooF = S = 1.100, Restrained GooF = 1.100 for all data REM R1 = 0.0648 for 7460 Fo > 4sig(Fo) and 0.0754 for all 8639 data REM 568 parameters refined using 0 restraints END WGHT 0.0942 8.8166 REM Highest difference peak 1.456, deepest hole -1.264, 1-sigma level 0.118 Q1 1 0.4657 0.5183 0.2167 11.00000 0.05 1.46 Q2 1 0.2815 0.5210 0.2567 11.00000 0.05 0.98 Q3 1 0.3062 0.3813 0.0373 11.00000 0.05 0.95 Q4 1 0.3911 0.4893 0.2187 11.00000 0.05 0.86 Q5 1 0.3595 0.4907 0.2527 11.00000 0.05 0.85 ; _shelx_res_checksum 1277 _shelx_hkl_file ; 0 0 1 0.12 0.16 0 0 2 7255.38 366.94 0 0 3 1.03 1.24 0 0 4 2414.36 122.35 0 0 4 2404.25 122.19 0 0 5 5.48 1.94 0 0 5 -1.54 2.28 0 0 6 1440.25 73.04 0 0 6 1413.66 72.73 0 0 7 -0.53 2.07 0 0 7 3.06 2.42 0 0 8 132.29 8.45 0 0 8 134.16 8.01 0 0 9 -2.47 2.82 0 0 9 3.25 3.32 0 0 10 52.94 4.55 0 0 11 3.62 2.63 0 0 12 514.71 27.90 0 0 13 3.19 3.08 0 0 -14 179.34 12.06 0 0 14 187.20 11.77 0 0 15 6.54 3.51 0 0 -15 3.24 2.49 0 0 -15 5.54 4.38 0 0 16 3.18 4.03 0 0 -16 6.42 4.43 0 0 -16 0.96 4.02 0 0 17 3.00 3.59 0 0 -17 2.43 4.53 0 0 -17 2.21 3.23 0 0 18 97.48 8.44 0 0 -18 114.62 9.43 0 0 -18 109.21 7.51 0 0 -19 5.20 3.31 0 0 19 4.67 4.17 0 0 -19 0.88 3.78 0 0 -20 134.12 8.75 0 0 -21 -2.48 3.34 0 0 -22 161.57 9.01 0 0 22 129.33 8.56 0 0 23 2.98 2.07 0 0 -23 -1.78 2.54 0 0 -24 37.56 3.68 0 0 25 3.17 2.01 0 0 -25 2.60 1.75 0 1 1 2.61 0.56 0 -1 1 33.69 1.06 0 1 2 66.36 3.69 0 -1 3 122.33 6.35 0 1 3 110.63 6.43 0 1 4 11.32 2.01 0 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7 -21 67.96 4.83 0 7 22 39.10 3.38 0 -7 -22 42.08 3.50 0 7 -22 47.41 3.81 0 -7 22 40.67 3.87 0 7 -23 13.43 2.39 0 -7 -23 6.40 1.96 0 -7 -24 8.23 1.72 0 -7 -24 10.91 1.71 0 -7 24 8.27 1.83 0 7 -24 11.65 1.95 0 7 24 11.61 2.03 0 -8 0 9871.36 503.17 0 8 0 9999.00 503.04 0 8 1 6430.62 326.72 0 -8 1 6474.13 326.89 0 -8 2 36.41 2.20 0 8 2 36.97 2.25 0 8 -2 43.07 2.35 0 8 2 43.07 3.36 0 -8 2 42.57 3.84 0 -8 3 20.32 3.25 0 -8 -3 21.95 1.73 0 8 3 24.31 2.83 0 8 -3 20.16 1.81 0 -8 4 90.96 6.19 0 -8 -4 91.45 5.13 0 8 4 77.71 5.79 0 8 5 63.99 5.10 0 -8 5 78.28 5.56 0 8 6 6.06 2.95 0 8 7 16.07 3.56 0 8 8 4.16 3.28 0 -8 8 3.65 1.69 0 -8 9 416.77 22.53 0 8 9 452.27 23.80 0 -8 -10 229.73 13.31 0 -8 10 212.83 12.54 0 -8 10 237.08 14.19 0 8 -10 250.61 13.53 0 8 -11 4.22 2.86 0 -8 11 5.62 2.03 0 -8 11 9.13 3.70 0 -8 -11 8.30 2.82 0 -8 -12 279.78 15.95 0 8 -12 295.82 16.18 0 -8 12 249.53 14.95 0 -8 12 294.98 17.04 0 8 -13 1.18 3.12 0 -8 -13 0.24 2.03 0 -8 13 5.31 3.91 0 -8 -13 -1.13 2.83 0 8 13 3.90 4.01 0 8 -13 -0.25 1.88 0 8 -14 83.60 5.63 0 -8 -14 78.04 6.88 0 8 -14 92.90 7.31 0 8 14 85.61 8.99 0 -8 -14 82.63 5.48 0 8 -14 75.47 5.15 0 -8 14 84.28 10.49 0 8 15 45.21 6.90 0 8 -15 51.72 6.28 0 -8 -15 46.79 6.44 0 -8 -15 34.61 6.25 0 8 -15 38.59 5.00 0 -8 15 49.05 7.13 0 -8 -16 1.21 3.54 0 8 16 3.93 5.00 0 8 -16 2.87 3.15 0 -8 -16 -1.82 5.16 0 8 -16 3.46 5.32 0 -8 17 75.96 7.99 0 8 17 98.50 9.15 0 8 -17 93.17 8.40 0 -8 -17 81.38 8.09 0 8 17 105.70 9.01 0 -8 -17 97.00 6.66 0 8 -17 109.63 6.89 0 -8 -18 11.65 4.41 0 -8 -18 13.18 3.09 0 8 18 13.75 4.80 0 8 -18 12.74 3.13 0 -8 18 12.95 4.20 0 8 -18 5.79 4.32 0 8 18 13.06 4.75 0 -8 -19 -0.30 2.72 0 8 -19 -0.82 2.86 0 -8 20 40.44 3.68 0 -8 -20 38.00 4.23 0 8 20 48.01 4.01 0 8 -20 47.73 4.43 0 8 21 63.92 4.87 0 -8 21 58.32 4.60 0 -8 21 78.38 5.53 0 -8 -21 74.30 4.97 0 8 -21 75.91 5.18 0 -8 22 52.59 4.23 0 -8 -22 53.84 3.81 0 8 22 51.86 3.77 0 8 -22 53.65 4.01 0 8 23 24.69 2.80 0 8 -23 25.27 2.76 0 -8 23 22.37 2.44 0 -8 -23 20.55 2.40 0 -8 -24 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18.06 3.61 0 9 14 264.73 18.19 0 -9 -14 256.91 16.73 0 -9 14 271.45 18.55 0 9 -14 293.84 17.08 0 9 -14 292.24 15.44 0 -9 -14 277.55 15.35 0 9 -15 125.82 8.24 0 -9 -15 141.62 10.14 0 9 -15 129.00 9.89 0 -9 15 139.93 11.60 0 9 15 119.71 10.81 0 -9 -15 133.38 8.54 0 9 -16 495.96 25.78 0 -9 16 414.11 25.13 0 9 -16 417.22 23.52 0 9 16 435.16 25.82 0 -9 -16 454.43 23.57 0 9 16 418.63 25.93 0 -9 -16 445.91 25.45 0 9 17 -4.16 4.82 0 -9 -17 -3.37 3.86 0 -9 -17 4.57 2.85 0 9 -17 2.76 2.77 0 -9 17 2.27 3.63 0 9 17 2.99 4.23 0 9 -17 -2.39 4.00 0 9 -18 46.46 4.51 0 -9 -18 47.33 4.39 0 -9 -19 40.46 3.92 0 9 -19 36.51 3.98 0 9 19 41.80 3.85 0 9 20 49.73 4.17 0 -9 20 47.15 3.94 0 -9 20 58.67 5.06 0 9 -20 56.61 4.53 0 -9 -20 51.42 4.38 0 9 21 5.89 2.14 0 -9 -21 5.58 2.26 0 -9 21 8.84 2.86 0 -9 21 3.13 1.81 0 9 -21 9.17 2.58 0 -9 -22 99.27 5.65 0 9 -22 113.41 5.98 0 -9 22 98.90 6.20 0 -9 -23 5.84 1.66 0 -9 -23 9.98 2.81 0 9 23 6.78 2.13 0 -9 -24 9.25 1.76 0 10 0 863.37 44.43 0 -10 0 856.29 44.58 0 10 1 2687.52 137.19 0 -10 1 2777.41 137.40 0 -10 -1 2634.22 137.20 0 10 2 75.36 5.12 0 -10 2 71.69 5.44 0 -10 3 443.31 23.17 0 -10 3 522.04 24.62 0 10 3 440.78 23.20 0 10 3 488.49 24.24 0 -10 -3 481.09 23.89 0 -10 -4 7.05 2.25 0 -10 -4 3.33 1.23 0 10 -4 5.15 1.49 0 -10 4 3.97 2.08 0 -10 4 6.88 2.98 0 10 4 7.27 1.36 0 10 4 4.41 2.60 0 10 -5 671.57 32.84 0 10 5 631.68 33.56 0 -10 5 605.58 32.92 0 -10 -5 595.80 32.65 0 10 -6 219.91 11.32 0 -10 -6 201.08 11.12 0 -10 6 184.33 11.26 0 -10 6 208.52 12.45 0 10 6 197.33 12.07 0 10 7 410.31 22.88 0 10 -7 421.74 22.14 0 -10 -7 409.45 22.00 0 -10 -8 5.44 2.17 0 -10 8 4.00 1.57 0 10 -8 5.06 2.26 0 10 8 2.65 3.09 0 10 9 9.10 3.46 0 -10 9 4.28 1.50 0 10 -9 2.20 2.36 0 -10 -9 4.46 2.36 0 -10 -10 3.36 2.39 0 10 -10 1.68 2.57 0 10 10 8.32 3.86 0 10 -11 6.93 3.00 0 10 11 9.19 3.84 0 -10 -11 11.03 2.78 0 -10 -12 18.55 3.42 0 -10 12 18.35 4.43 0 10 -12 18.78 3.57 0 10 12 11.59 4.58 0 -10 13 18.93 6.05 0 -10 -13 9.06 3.29 0 10 -13 11.60 2.42 0 10 -13 11.66 3.52 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11 2 131.34 7.73 0 -11 -2 130.10 7.32 0 -11 2 125.86 7.94 0 -11 2 110.38 7.18 0 11 3 22.54 3.10 0 -11 -3 20.35 2.71 0 -11 3 14.68 2.51 0 -11 3 21.61 3.61 0 -11 -4 73.96 5.26 0 11 4 88.09 5.89 0 -11 4 67.77 4.17 0 -11 4 73.36 4.96 0 -11 4 90.80 6.41 0 11 5 1.50 1.32 0 -11 5 3.37 1.38 0 -11 -5 1.06 1.34 0 11 -5 4.25 1.65 0 11 5 1.53 2.93 0 -11 5 3.30 2.99 0 -11 5 3.06 2.20 0 -11 -6 374.20 20.57 0 -11 6 415.44 22.05 0 11 -6 410.37 20.79 0 -11 6 381.85 20.86 0 11 6 391.42 21.63 0 -11 7 7.57 2.42 0 -11 -7 7.95 1.99 0 11 7 5.15 3.28 0 11 -7 5.96 2.16 0 11 -8 161.56 9.01 0 11 8 163.41 10.09 0 -11 -8 160.33 8.82 0 -11 9 115.27 8.02 0 11 -9 103.31 6.87 0 -11 -9 98.03 6.61 0 11 9 89.10 7.66 0 11 -10 1064.01 53.32 0 11 10 1018.89 54.17 0 -11 -10 979.99 53.06 0 11 11 44.05 5.65 0 -11 -11 46.10 4.40 0 11 -11 40.60 4.46 0 -11 12 292.21 16.29 0 -11 -12 300.23 17.39 0 11 12 285.48 18.49 0 11 -12 342.46 17.82 0 11 -13 1.78 2.09 0 -11 -13 -2.25 3.25 0 11 13 2.21 3.42 0 11 -13 4.51 3.18 0 -11 14 213.91 14.79 0 11 14 199.39 14.35 0 11 -14 220.41 13.55 0 11 -14 199.04 11.69 0 -11 14 196.93 13.07 0 11 -15 29.03 4.23 0 -11 15 36.82 4.84 0 -11 15 46.62 6.84 0 11 -15 49.34 5.41 0 -11 16 353.52 22.64 0 11 -16 424.04 23.29 0 11 -16 422.54 21.43 0 -11 -16 374.78 21.21 0 11 16 421.08 24.26 0 11 17 10.10 4.87 0 -11 17 16.23 3.65 0 -11 -17 19.94 3.03 0 11 -17 12.28 2.98 0 11 -18 123.39 7.02 0 -11 18 105.12 7.56 0 11 18 112.64 6.77 0 -11 -18 110.50 6.71 0 -11 19 4.00 3.09 0 11 19 5.83 2.17 0 11 -19 3.58 2.65 0 -11 19 4.26 1.93 0 -11 -19 6.71 2.52 0 -11 20 195.09 10.17 0 11 -20 168.76 9.38 0 -11 21 11.85 2.81 0 11 21 15.15 2.56 0 -11 -22 109.62 6.76 0 -11 -23 4.43 2.16 0 -11 -24 25.63 2.39 0 -12 0 12.68 3.29 0 -12 0 10.76 2.34 0 12 1 5757.05 265.65 0 -12 1 5085.09 265.09 0 -12 -1 4900.00 265.07 0 -12 1 5168.18 265.66 0 -12 -1 5567.96 265.60 0 12 2 147.28 8.69 0 -12 2 129.93 8.16 0 -12 -2 145.79 8.65 0 -12 -2 136.10 8.17 0 -12 2 153.02 9.05 0 -12 3 1589.15 85.86 0 12 3 1745.41 86.47 0 -12 -3 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16 3.44 2.14 0 12 -16 2.88 2.56 0 12 17 44.11 3.92 0 -12 17 54.79 4.98 0 12 -17 50.93 4.28 0 12 -18 18.93 2.85 0 -12 18 15.00 3.70 0 12 18 12.46 2.32 0 -12 19 22.62 3.70 0 -12 20 11.72 3.00 0 -12 -21 68.98 4.93 0 -12 21 61.43 4.88 0 -12 -22 2.42 2.68 0 -12 -23 63.17 3.97 0 -13 0 0.77 2.12 0 -13 0 3.32 2.42 0 -13 1 0.37 2.68 0 -13 1 1.45 2.01 0 -13 -1 0.17 2.22 0 -13 -1 0.67 2.10 0 -13 -2 43.34 3.59 0 -13 -2 42.99 4.04 0 -13 2 38.86 4.32 0 -13 2 43.71 3.69 0 13 2 47.94 4.30 0 13 3 6.17 2.78 0 -13 3 1.29 3.10 0 -13 -3 -1.12 2.51 0 -13 3 1.95 2.24 0 -13 -3 1.24 2.22 0 -13 -4 100.65 6.43 0 13 4 102.43 7.01 0 -13 4 108.97 7.44 0 -13 4 86.62 6.19 0 -13 5 41.36 4.69 0 13 5 44.41 4.46 0 -13 5 38.07 3.82 0 -13 6 136.51 8.40 0 -13 6 136.53 9.49 0 13 6 138.87 9.33 0 -13 7 -1.26 2.34 0 13 7 -0.27 3.07 0 13 -8 499.82 25.19 0 13 8 445.93 26.25 0 -13 8 453.79 25.24 0 13 -9 18.91 2.85 0 -13 9 18.40 4.03 0 13 9 18.39 4.57 0 -13 9 15.52 3.11 0 13 10 687.57 37.99 0 -13 10 699.32 38.00 0 13 -10 686.11 36.70 0 -13 10 695.47 36.62 0 -13 11 2.35 4.02 0 -13 11 1.80 2.82 0 13 -11 2.18 2.47 0 13 11 -2.35 4.92 0 -13 12 321.98 17.57 0 13 12 259.53 19.41 0 -13 12 309.11 16.77 0 -13 12 326.96 19.72 0 -13 13 22.02 3.84 0 -13 13 26.02 6.37 0 13 13 16.30 6.19 0 13 14 711.53 39.57 0 -13 14 698.40 37.46 0 -13 15 19.79 3.71 0 13 15 18.23 5.53 0 -13 16 259.01 15.32 0 13 -16 264.01 14.47 0 13 -17 0.91 2.04 0 -13 17 0.68 3.06 0 -13 18 84.44 6.56 0 -13 19 6.85 3.04 0 -13 -19 19.25 3.76 0 -13 -20 131.51 7.68 0 -13 20 106.06 7.52 0 -13 -21 4.13 2.58 0 -13 21 2.88 2.23 0 -13 -22 78.78 5.30 0 -13 -23 2.02 2.18 0 -14 0 4.59 2.72 0 -14 0 2.93 2.23 0 -14 1 1682.49 83.39 0 -14 -1 1573.31 82.65 0 -14 -1 1623.27 83.13 0 -14 1 1611.30 82.67 0 -14 2 50.52 4.98 0 -14 -2 59.61 4.28 0 14 2 54.24 4.83 0 -14 2 53.75 4.16 0 -14 -2 50.17 4.52 0 -14 -3 38.48 3.80 0 -14 3 33.88 4.25 0 14 3 35.00 4.07 0 -14 -3 40.87 3.67 0 -14 3 39.43 3.62 0 -14 -4 9.80 2.69 0 -14 4 9.21 2.59 0 14 4 7.54 2.83 0 -14 4 13.50 3.50 0 -14 -4 6.00 2.37 0 -14 5 94.27 7.44 0 14 5 91.94 7.22 0 -14 5 108.21 6.73 0 14 6 9.11 3.25 0 -14 6 6.79 2.76 0 14 7 86.64 7.37 0 -14 7 96.37 6.51 0 -14 8 11.64 2.91 0 14 8 5.11 3.59 0 -14 9 55.11 4.88 0 -14 9 53.35 5.64 0 -14 9 54.70 4.68 0 -14 -9 49.26 4.41 0 14 9 38.72 5.54 0 -14 10 9.40 3.89 0 -14 10 8.50 3.09 0 14 10 8.35 4.43 0 -14 11 16.94 7.38 0 14 11 13.57 8.53 0 -14 11 21.77 3.97 0 -14 12 25.12 4.05 0 -14 12 24.37 4.53 0 14 12 13.24 5.55 0 -14 12 24.33 5.48 0 -14 13 3.19 3.24 0 -14 13 5.95 3.24 0 -14 13 2.32 5.00 0 14 13 2.34 5.56 0 14 14 0.49 4.90 0 -14 14 5.37 4.72 0 -14 14 5.59 3.22 0 -14 15 43.42 4.68 0 14 15 28.50 5.88 0 -14 16 30.89 4.23 0 -14 17 19.22 3.64 0 -14 18 9.34 3.38 0 -14 -18 7.65 3.83 0 -14 -19 4.49 3.20 0 -14 19 4.62 2.79 0 -14 -20 3.24 2.80 0 -14 20 -0.31 2.37 0 -14 -21 58.04 4.35 0 -14 -22 13.00 2.79 0 -14 -22 6.61 2.05 0 -14 -23 44.93 3.16 0 -15 0 -0.83 2.51 0 -15 0 2.28 2.05 0 -15 -1 76.27 5.86 0 -15 1 79.72 5.42 0 -15 -1 79.91 5.43 0 -15 1 77.44 6.07 0 -15 -2 1.54 2.23 0 -15 2 2.23 2.15 0 -15 2 3.49 2.76 0 -15 -2 0.56 2.21 0 -15 3 0.25 2.73 0 15 3 2.81 2.76 0 -15 -3 1.46 2.37 0 -15 3 3.06 2.24 0 -15 -3 2.94 2.40 0 -15 -4 191.88 11.93 0 15 4 228.65 12.84 0 -15 4 213.01 12.91 0 -15 4 204.33 11.99 0 -15 5 12.81 3.51 0 -15 5 10.21 2.67 0 -15 -5 4.32 2.19 0 15 5 10.73 3.36 0 -15 6 0.35 2.62 0 15 6 0.87 3.10 0 -15 7 11.09 2.96 0 15 7 8.45 3.47 0 -15 7 13.54 3.17 0 -15 8 584.79 30.69 0 15 8 546.42 31.93 0 -15 8 575.05 30.94 0 -15 -8 592.28 30.67 0 15 9 6.63 3.90 0 -15 9 9.71 3.30 0 -15 9 6.99 3.04 0 -15 -9 9.50 3.18 0 -15 9 10.50 3.72 0 -15 9 8.84 3.09 0 -15 10 636.79 34.90 0 15 10 632.42 36.73 0 -15 10 584.77 36.20 0 -15 -10 711.81 34.68 0 15 11 3.86 4.83 0 -15 11 0.83 4.41 0 -15 -11 11.29 7.50 0 -15 11 0.67 3.21 0 -15 12 445.91 28.34 0 15 12 490.89 28.90 0 -15 12 505.68 26.68 0 -15 12 454.05 25.96 0 -15 -12 547.36 26.85 0 15 13 127.34 11.05 0 -15 13 140.65 9.33 0 -15 -13 150.09 9.32 0 -15 13 141.40 8.85 0 15 14 358.96 22.31 0 -15 14 330.02 21.83 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44.23 5.21 -1 -22 1 36.10 4.58 -1 22 1 49.43 6.20 -1 -22 1 44.59 5.36 -1 22 0 27.27 5.50 1 -22 0 30.59 4.47 -1 -22 0 26.29 4.44 -1 -22 0 24.07 3.95 -1 -22 0 26.64 4.70 1 -22 0 30.29 4.73 -1 22 -1 106.64 8.17 1 -22 1 97.89 7.45 -1 -22 -1 91.53 7.35 -1 -22 -1 106.67 7.62 1 -22 1 105.45 7.74 1 -22 2 1.12 4.03 -1 -22 -2 0.19 3.97 -1 22 -2 4.10 4.67 1 -22 2 6.15 3.53 -1 -22 -2 2.65 4.18 1 -22 2 5.11 4.16 1 -22 3 47.80 5.43 -1 -22 -3 52.95 5.93 1 -22 3 53.12 5.31 -1 -22 -3 41.91 5.21 1 -22 3 40.86 6.28 -1 -22 -4 62.64 6.00 1 -22 4 61.12 5.77 1 -22 4 64.98 5.92 -1 -22 -4 62.75 6.34 -1 -22 -5 78.12 6.99 -1 -22 -5 74.66 6.46 1 -22 5 76.48 6.39 1 -22 5 85.62 6.69 1 -22 6 62.25 5.68 -1 -22 -6 54.43 6.22 1 -22 6 58.64 5.74 -1 -22 -6 64.09 5.98 -1 -22 -7 163.88 10.52 1 -22 7 160.81 10.13 -1 -22 -7 167.37 10.25 1 -22 7 162.38 10.09 -1 -22 -7 170.53 10.27 -1 -22 -8 106.74 7.88 1 -22 8 113.60 7.89 -1 -22 -9 95.40 7.31 1 -22 9 94.72 7.03 1 -22 10 58.80 5.37 -1 -22 -10 70.46 5.90 1 -22 11 156.06 9.75 -1 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3.92 -1 -24 2 4.71 3.54 -1 -24 1 337.89 19.58 -1 24 1 356.26 19.56 1 -24 -1 354.00 19.47 -1 -24 1 342.57 19.49 -1 -24 0 12.84 4.22 -1 24 0 10.65 4.63 -1 -24 0 9.34 3.55 -1 -24 0 7.79 4.00 1 -24 0 13.46 4.16 -1 24 -1 72.05 6.56 -1 -24 -1 70.68 6.19 1 -24 1 67.43 6.29 -1 -24 -1 70.05 6.40 1 -24 2 1.31 4.07 1 -24 2 4.89 3.61 -1 -24 -2 5.41 4.04 1 -24 2 6.18 3.55 1 -24 3 121.14 8.72 1 -24 3 126.12 8.55 -1 -24 -3 127.53 8.65 1 -24 4 0.18 3.80 -1 -24 -4 -0.21 4.36 -1 -24 -4 4.08 3.92 1 -24 4 4.28 3.46 -1 -24 -5 124.74 8.98 1 -24 5 139.64 9.08 1 -24 5 127.33 8.77 -1 -24 -5 135.64 9.27 1 -24 6 10.75 3.98 1 -24 6 13.30 3.59 -1 -24 -6 14.33 4.60 -1 -24 -6 8.91 4.23 1 -24 7 132.69 8.76 -1 -24 -7 128.25 9.05 1 -24 7 131.09 8.78 -1 -24 -7 133.08 9.31 -1 -24 -8 4.85 4.22 1 -24 8 5.52 3.13 -1 -24 -8 -3.45 4.73 -1 -24 -9 109.53 7.32 -1 -24 -9 98.01 7.53 1 -24 9 86.84 6.75 1 -24 10 10.35 2.95 -1 -24 -10 10.90 3.72 -1 -24 -10 9.38 3.97 -1 -24 -11 41.78 4.83 -1 -24 -11 42.92 4.62 1 -24 11 39.25 3.91 1 -24 12 3.45 2.25 -1 -24 -12 13.11 3.45 -1 -24 -12 9.20 3.62 -1 -24 -13 170.13 9.75 -1 -24 -13 157.81 9.86 -1 -24 -14 18.92 3.38 -1 -24 -15 60.50 4.79 -1 -24 -16 21.02 2.57 1 -25 -15 1.18 2.44 1 -25 -14 59.96 5.16 -1 -25 13 4.15 1.81 -1 -25 13 1.08 2.10 1 -25 -13 0.92 2.19 1 -25 -13 5.50 3.00 1 -25 -12 80.48 5.64 -1 -25 12 73.55 5.31 -1 -25 12 63.85 4.69 1 -25 -12 76.37 5.01 -1 -25 11 1.06 2.16 1 -25 -11 3.53 3.19 -1 -25 11 3.38 2.47 1 -25 -11 0.72 2.61 -1 -25 10 131.51 8.76 1 -25 -10 145.47 8.95 1 -25 -10 140.25 8.38 1 -25 -9 3.03 3.03 -1 -25 9 3.13 2.86 1 -25 -9 4.40 3.83 1 -25 -8 106.74 6.88 -1 -25 8 92.98 7.08 1 -25 -8 97.52 7.37 -1 -25 7 18.49 4.21 -1 -25 7 10.35 4.13 -1 -25 7 11.40 3.28 1 -25 -7 15.40 4.34 1 -25 -7 14.03 3.45 1 -25 -6 90.18 7.23 1 -25 -6 90.86 6.13 -1 -25 6 73.61 6.63 -1 -25 6 84.53 6.82 -1 -25 6 72.95 6.35 1 -25 -5 1.11 3.10 -1 -25 5 2.94 3.20 -1 -25 5 0.72 4.35 -1 -25 5 1.12 3.99 -1 25 4 205.32 12.23 -1 -25 4 207.13 12.64 -1 -25 4 204.21 12.42 -1 -25 4 214.45 12.67 -1 -25 3 13.98 4.38 -1 25 3 10.81 4.10 1 -25 -3 12.16 4.12 -1 -25 3 18.46 4.29 -1 -25 3 15.07 3.75 -1 -25 2 272.19 15.82 -1 25 2 285.83 15.51 -1 -25 2 244.68 15.48 1 -25 -2 289.47 15.63 -1 -25 2 258.61 15.40 -1 -25 1 27.20 4.38 -1 25 1 39.50 4.93 1 -25 -1 33.41 4.72 -1 -25 1 34.46 4.84 1 -25 0 189.55 11.43 -1 25 0 201.34 11.57 -1 -25 0 166.60 11.40 1 -25 1 13.79 4.18 1 -25 1 10.31 3.62 -1 -25 -1 12.82 4.14 -1 -25 -1 8.22 4.28 1 -25 2 143.98 9.37 -1 -25 -2 133.16 9.36 -1 -25 -2 143.05 9.40 1 -25 2 142.27 8.81 1 -25 3 -1.60 3.69 -1 -25 -3 -0.18 3.90 1 -25 3 0.94 3.15 1 -25 4 209.18 12.22 -1 -25 -4 188.35 12.23 1 -25 4 209.20 12.48 -1 -25 -5 5.12 4.89 1 -25 5 0.17 3.79 -1 -25 -5 2.80 4.38 1 -25 5 -0.44 3.03 -1 -25 -6 3.07 4.27 1 -25 6 0.82 3.93 -1 -25 -6 -4.42 4.70 1 -25 6 5.95 3.08 -1 -25 -7 5.96 3.93 1 -25 7 -0.20 2.88 -1 -25 -7 -0.37 4.23 -1 -25 -8 -0.71 4.01 1 -25 8 0.19 2.84 -1 -25 -8 7.46 3.59 -1 -25 -9 3.70 3.93 1 -25 9 4.65 2.69 -1 -25 -9 10.53 3.63 1 -25 10 -1.55 2.32 -1 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5.34 -2 -22 -11 53.63 5.43 -2 -22 -12 150.36 9.53 -2 -22 -12 145.03 9.39 -2 -22 -13 9.72 3.39 -2 -22 -13 19.49 3.82 -2 -22 -14 130.94 8.05 -2 -22 -14 118.09 7.94 -2 -22 -14 127.70 8.06 -2 -22 -15 11.50 3.10 -2 -22 -15 16.55 3.46 -2 -22 -15 10.76 3.33 -2 -22 -16 98.14 6.51 -2 -22 -16 100.92 6.55 -2 -22 -17 1.88 2.10 -2 -23 17 12.42 1.61 2 -23 -16 2.40 2.77 2 -23 -15 6.09 2.69 -2 -23 15 4.51 2.16 -2 -23 15 6.15 1.99 2 -23 -14 15.01 3.26 -2 -23 14 13.33 2.41 -2 -23 14 20.60 2.97 -2 -23 13 2.10 2.29 -2 -23 13 -1.02 2.50 2 -23 -13 3.16 3.17 -2 -23 12 3.12 2.56 2 -23 -12 -1.96 3.32 -2 -23 12 -0.93 2.68 -2 -23 11 10.34 2.92 -2 -23 11 6.36 2.94 2 -23 -11 5.57 3.50 -2 -23 10 -1.68 2.99 2 -23 -10 0.16 3.93 2 -23 -9 122.28 8.30 -2 -23 9 119.95 8.31 -2 -23 8 1.18 4.18 2 -23 -8 6.50 3.77 2 -23 -7 58.62 5.55 -2 -23 7 56.03 5.71 2 -23 -6 11.57 3.96 -2 -23 6 17.82 4.56 2 -23 -5 165.32 10.32 -2 23 5 178.19 10.65 -2 -23 5 145.09 10.20 -2 -23 4 14.43 4.31 -2 23 4 16.85 4.84 -2 -23 3 162.80 10.69 -2 23 3 181.01 11.17 2 -23 -2 17.52 4.01 -2 23 2 20.68 5.18 2 -23 -1 246.81 14.49 -2 23 1 267.59 15.20 -2 -23 1 244.74 14.81 2 -23 0 14.59 3.89 -2 -23 0 13.67 4.29 -2 23 0 14.87 5.18 -2 -23 0 19.12 3.70 -2 -23 0 6.31 3.97 -2 -23 -1 158.10 10.59 -2 23 -1 201.19 11.45 -2 -23 -1 185.02 10.97 2 -23 1 187.48 10.55 2 -23 2 59.92 5.24 -2 -23 -2 54.30 5.78 -2 23 -2 56.32 6.44 2 -23 2 40.32 6.12 -2 -23 -3 109.54 7.94 -2 -23 -3 107.13 7.90 2 -23 3 115.28 7.63 2 -23 3 89.41 8.70 2 -23 3 101.81 7.41 2 -23 4 10.43 3.57 -2 -23 -4 12.78 4.52 -2 -23 -4 15.51 4.27 2 -23 4 10.60 3.19 -2 -23 -5 143.32 9.61 2 -23 5 142.19 9.13 -2 -23 -5 134.23 9.67 2 -23 5 150.52 9.08 2 -23 6 -0.45 3.14 -2 -23 -6 1.80 4.27 -2 -23 -6 5.00 4.34 2 -23 6 2.10 2.74 2 -23 7 93.70 6.76 -2 -23 -7 106.88 7.76 -2 -23 -7 97.63 7.86 -2 -23 -8 7.31 4.62 -2 -23 -8 13.55 4.96 -2 -23 -9 85.62 7.07 -2 -23 -9 89.20 7.08 -2 -23 -10 3.75 3.94 -2 -23 -10 -0.53 3.96 -2 -23 -11 15.01 4.00 -2 -23 -11 10.51 3.91 -2 -23 -11 10.45 3.54 -2 -23 -12 23.02 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2.21 3.19 -7 -11 5 5.70 2.29 -7 11 5 5.65 2.39 -7 11 5 0.79 2.96 -7 11 5 3.92 2.47 -7 -11 5 5.45 2.35 -7 -11 5 3.27 3.39 -7 -11 4 1.65 2.17 -7 11 4 0.46 2.11 -7 11 4 -2.48 2.98 -7 11 4 6.31 2.48 -7 -11 4 4.07 2.25 -7 -11 4 0.18 3.25 -7 -11 3 0.60 2.40 -7 11 3 -4.05 2.73 -7 11 3 -0.65 3.00 -7 11 3 2.90 2.40 -7 -11 3 3.55 2.26 -7 -11 3 2.66 3.39 -7 -11 2 9.33 2.60 -7 11 2 3.29 2.68 -7 11 2 5.25 2.93 -7 11 2 14.19 2.76 -7 -11 2 13.21 2.55 -7 -11 2 17.02 3.67 -7 -11 1 3.16 2.35 -7 11 1 3.33 2.55 -7 11 1 0.13 2.93 -7 11 1 5.68 2.52 -7 -11 1 6.76 2.39 -7 -11 1 3.27 3.43 -7 11 0 32.79 4.13 -7 11 0 38.96 4.18 -7 11 0 67.52 4.84 -7 -11 0 66.70 4.46 -7 -11 0 52.88 4.26 -7 -11 0 47.09 5.08 -7 11 -1 41.69 4.00 -7 -11 -1 37.36 3.64 -7 -11 -1 38.14 3.51 -7 11 -2 24.65 3.43 -7 11 -2 25.38 3.63 -7 -11 -2 25.29 3.39 -7 -11 -2 19.89 4.18 -7 11 -3 153.50 11.30 -7 11 -3 182.11 11.40 -7 -11 -3 179.62 11.98 -7 11 -4 3.79 3.68 -7 11 -4 -0.69 2.82 -7 -11 -4 1.01 2.67 -7 -11 -4 0.19 3.84 -7 11 -5 106.30 7.55 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2.75 3.50 -7 -12 9 10.02 3.21 -7 12 8 28.21 4.14 -7 12 8 23.03 4.11 -7 -12 8 23.49 3.81 -7 12 7 44.53 4.46 -7 12 7 46.91 4.59 -7 -12 7 32.26 3.22 -7 -12 7 45.02 4.74 -7 12 6 125.90 7.50 -7 12 6 116.19 7.38 -7 12 6 105.49 6.88 -7 -12 6 102.75 6.72 -7 -12 6 122.46 7.81 -7 12 5 10.44 2.30 -7 12 5 10.21 3.31 -7 -12 5 10.91 2.32 -7 -12 5 13.59 3.63 -7 12 4 59.36 4.84 -7 12 4 46.04 4.23 -7 -12 4 60.11 4.12 -7 -12 4 49.64 5.01 -7 12 3 -4.56 2.54 -7 12 3 3.99 3.13 -7 -12 3 0.33 2.04 -7 -12 3 -2.11 3.31 -7 12 2 62.41 5.08 -7 -12 2 68.23 4.56 -7 12 2 56.08 4.72 -7 -12 2 72.38 5.78 -7 12 1 0.29 2.41 -7 12 1 1.17 2.89 -7 -12 1 -1.98 3.48 -7 12 0 265.51 13.56 -7 12 0 258.19 14.17 -7 -12 0 246.23 14.10 -7 12 -1 4.08 2.62 -7 12 -1 12.38 3.89 -7 -12 -1 6.63 3.76 -7 12 -2 108.67 7.61 -7 12 -2 141.52 8.44 -7 12 -2 128.02 7.72 -7 -12 -2 127.95 8.59 -7 12 -3 7.94 3.77 -7 12 -3 11.21 2.78 -7 -12 -3 3.20 3.85 -7 12 -4 91.07 6.77 -7 12 -4 78.85 5.78 -7 -12 -4 97.45 7.09 -7 12 -5 5.61 3.35 -7 -12 -5 10.64 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21.46 3.35 -7 15 10 18.97 3.34 -7 15 10 23.87 3.53 -7 -15 10 20.11 3.07 -7 15 9 5.91 3.01 -7 15 9 4.11 2.99 -7 -15 9 4.13 2.72 -7 15 8 6.36 3.09 -7 15 8 8.44 3.14 -7 -15 8 7.11 2.88 -7 15 7 5.74 3.28 -7 15 7 4.13 3.17 -7 -15 7 8.14 2.84 -7 15 6 22.71 3.69 -7 15 6 25.17 3.89 -7 -15 6 19.13 3.44 -7 15 5 31.50 4.05 -7 15 5 38.72 4.40 -7 -15 5 28.42 3.78 -7 15 4 6.35 3.51 -7 15 4 3.19 3.36 -7 -15 4 1.88 3.12 -7 15 3 6.11 3.44 -7 15 3 2.56 3.23 -7 -15 3 3.36 3.17 -7 15 2 1.32 3.58 -7 15 2 -0.16 3.08 -7 -15 2 2.44 3.28 -7 15 1 4.21 3.55 -7 15 1 6.97 3.39 -7 -15 1 3.97 3.36 -7 15 0 9.89 3.44 -7 -15 0 7.53 3.55 -7 15 -1 10.17 3.29 -7 15 -2 2.10 3.21 -7 15 -3 16.09 3.40 -7 15 -4 2.08 2.94 -7 15 -5 84.89 5.97 -7 15 -6 15.78 2.99 -7 15 -7 59.36 4.56 -7 15 -8 2.08 2.42 -7 15 -9 81.70 5.33 -7 15 -10 10.45 2.49 -7 15 -11 107.53 6.31 -7 15 -12 27.48 2.32 -7 16 14 18.49 2.40 -7 16 13 6.43 2.31 -7 16 12 31.25 3.72 -7 16 11 22.25 3.39 -7 -16 11 25.47 3.00 -7 16 10 23.01 3.14 -7 16 10 20.46 3.30 -7 -16 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4.49 -9 -3 -2 53.23 4.44 -9 -3 -3 20.41 2.96 -9 3 -3 19.82 2.96 -9 3 -3 26.15 3.49 -9 -3 -3 24.78 3.54 -9 3 -4 35.00 3.84 -9 -3 -4 33.95 3.84 -9 3 -5 35.28 3.78 -9 -3 -5 33.69 3.82 -9 3 -6 30.96 3.82 -9 -3 -6 34.73 3.90 -9 3 -7 5.58 2.96 -9 -3 -7 2.70 3.10 -9 3 -8 5.77 2.34 -9 -3 -8 7.19 2.58 -9 3 -9 10.70 2.25 -9 -3 -9 8.35 2.08 -9 3 -10 6.87 1.77 -9 -3 -10 8.78 1.69 -9 4 12 10.38 1.95 -9 -4 12 10.43 1.91 -9 4 11 6.05 2.02 -9 -4 11 10.15 2.23 -9 4 10 13.71 2.90 -9 -4 10 13.92 2.85 -9 4 9 14.39 2.97 -9 -4 9 13.54 2.90 -9 -4 8 7.19 2.25 -9 4 8 6.69 2.24 -9 4 8 6.61 2.59 -9 -4 8 6.04 2.59 -9 -4 7 -0.67 2.29 -9 4 7 -1.98 2.26 -9 4 7 3.39 2.50 -9 -4 7 2.97 2.37 -9 -4 6 0.41 2.40 -9 4 6 0.27 2.26 -9 4 6 4.35 2.49 -9 -4 6 4.00 2.54 -9 -4 5 11.74 2.67 -9 4 5 15.10 2.71 -9 -4 5 17.82 2.75 -9 -4 4 4.03 2.45 -9 4 4 2.80 2.50 -9 4 4 13.57 2.65 -9 -4 4 13.19 2.67 -9 -4 3 21.00 3.03 -9 4 3 19.29 3.05 -9 4 3 24.44 3.02 -9 -4 3 26.30 3.00 -9 -4 2 12.22 2.67 -9 4 2 4.60 2.48 -9 -4 1 15.26 2.78 -9 4 1 13.33 2.78 -9 4 0 19.21 3.10 -9 -4 0 34.18 3.26 -9 -4 -1 139.22 7.64 -9 4 -1 106.37 7.40 -9 -4 -2 39.24 3.83 -9 4 -2 35.01 3.82 -9 4 -3 96.56 6.28 -9 -4 -3 93.33 6.37 -9 4 -4 38.75 3.88 -9 -4 -4 42.98 4.01 -9 4 -5 107.01 6.87 -9 -4 -5 113.47 7.00 -9 4 -6 15.90 3.20 -9 -4 -6 12.83 3.27 -9 4 -7 11.26 2.81 -9 -4 -7 14.23 3.10 -9 4 -8 13.29 2.48 -9 -4 -8 12.79 2.32 -9 4 -9 76.66 4.69 -9 -4 -9 75.47 4.76 -9 5 12 46.66 3.05 -9 -5 12 41.82 3.01 -9 5 11 35.76 2.79 -9 -5 11 34.85 2.89 -9 5 10 55.02 3.92 -9 -5 10 47.79 3.76 -9 5 9 9.77 2.74 -9 -5 9 2.99 2.71 -9 5 8 27.90 3.06 -9 -5 8 23.46 2.94 -9 -5 7 42.86 3.81 -9 5 7 48.38 3.86 -9 5 7 43.69 3.75 -9 -5 7 49.95 3.85 -9 -5 6 59.40 4.74 -9 5 6 65.65 4.79 -9 5 6 73.37 4.75 -9 -5 6 67.61 4.68 -9 5 5 10.69 2.56 -9 5 5 16.23 2.69 -9 -5 5 14.36 2.58 -9 5 4 99.97 5.80 -9 -5 4 90.83 5.70 -9 -5 4 81.17 5.85 -9 5 4 79.43 5.83 -9 -5 3 -1.45 2.43 -9 5 3 -1.60 2.51 -9 5 3 8.83 2.54 -9 -5 3 8.91 2.49 -9 -5 2 11.55 2.55 -9 5 2 9.53 2.61 -9 -5 1 24.59 3.01 -9 5 1 20.71 3.00 -9 -5 0 89.04 5.68 -9 5 0 78.59 5.62 -9 -5 -1 4.33 2.30 -9 5 -1 4.31 2.36 -9 5 -1 5.30 2.03 -9 -5 -2 47.89 3.69 -9 5 -2 44.35 3.73 -9 5 -3 9.35 2.23 -9 5 -3 25.03 3.29 -9 5 -4 57.16 3.91 -9 -5 -4 49.73 3.93 -9 5 -5 17.19 2.92 -9 -5 -5 15.71 2.98 -9 5 -6 33.42 3.69 -9 -5 -6 33.50 3.70 -9 5 -7 29.11 3.07 -9 -5 -7 34.34 3.35 -9 5 -8 26.56 2.67 -9 -5 -8 28.38 2.62 -9 5 -9 11.73 1.81 -9 -5 -9 9.88 1.90 -9 6 11 12.10 1.79 -9 -6 11 8.34 1.72 -9 6 10 3.64 1.96 -9 -6 10 2.40 1.86 -9 6 9 -0.15 2.41 -9 -6 9 3.08 2.26 -9 6 8 7.83 2.40 -9 -6 8 7.66 2.32 -9 6 7 3.63 2.23 -9 -6 7 5.87 2.22 -9 -6 6 -4.24 2.17 -9 6 6 1.52 2.07 -9 6 6 2.78 2.15 -9 -6 6 3.63 2.16 -9 -6 5 5.94 2.26 -9 6 5 4.73 2.23 -9 6 5 11.57 2.39 -9 -6 5 12.35 2.31 -9 -6 4 7.40 2.33 -9 6 4 7.51 2.33 -9 6 4 11.57 2.39 -9 -6 4 12.81 2.46 -9 -6 3 3.69 2.23 -9 6 3 -0.12 2.21 -9 -6 2 -1.48 2.15 -9 6 2 -0.62 2.18 -9 6 2 -2.58 2.22 -9 6 1 36.87 3.26 -9 -6 1 34.53 3.33 -9 6 1 33.95 3.35 -9 -6 0 3.33 2.16 -9 6 0 7.30 2.31 -9 6 0 8.59 2.21 -9 -6 -1 38.82 3.28 -9 6 -1 30.32 3.18 -9 6 -1 29.39 2.97 -9 -6 -2 45.73 3.31 -9 6 -2 21.41 2.79 -9 6 -3 68.41 4.47 -9 6 -4 53.73 3.71 -9 -6 -4 55.41 3.85 -9 6 -5 71.04 4.68 -9 -6 -5 80.86 4.91 -9 6 -6 49.69 3.83 -9 -6 -6 53.17 3.97 -9 -6 -7 22.44 2.54 -9 6 -7 18.02 2.34 -9 6 -8 39.41 2.74 -9 6 -8 44.65 3.09 -9 -6 -8 47.16 3.17 -9 7 10 10.89 1.75 -9 -7 10 8.22 1.69 -9 7 9 18.24 2.42 -9 -7 9 17.49 2.43 -9 7 8 8.09 2.30 -9 -7 8 12.81 2.46 -9 7 7 56.77 4.01 -9 -7 7 55.69 3.92 -9 7 6 24.66 2.71 -9 -7 6 24.67 2.75 -9 7 5 75.44 4.70 -9 -7 5 73.66 4.68 -9 -7 5 60.95 4.70 -9 -7 4 -2.26 2.16 -9 7 4 1.01 1.98 -9 -7 3 15.65 2.45 -9 7 3 12.47 2.45 -9 7 3 16.71 2.57 -9 -7 2 2.85 2.07 -9 7 2 4.23 2.11 -9 7 2 7.38 2.36 -9 7 1 51.24 3.97 -9 -7 1 52.73 3.92 -9 7 1 48.13 3.86 -9 -7 0 21.90 2.66 -9 7 0 16.14 2.61 -9 7 0 24.21 2.75 -9 -7 -1 19.12 2.56 -9 7 -1 17.89 2.61 -9 7 -1 12.40 2.43 -9 7 -2 14.51 2.38 -9 7 -3 74.73 4.84 -9 7 -4 6.57 2.03 -9 7 -5 9.65 2.25 -9 7 -6 10.05 1.93 -9 7 -7 4.69 1.53 -9 7 -8 11.14 1.45 -9 8 9 12.15 1.86 -9 8 8 7.04 2.11 -9 8 7 17.35 2.32 -9 -8 7 15.88 2.27 -9 8 6 2.39 2.38 -9 -8 6 4.11 1.88 -9 8 5 5.38 2.35 -9 8 4 4.41 2.34 -9 8 3 6.11 2.40 -9 8 2 4.00 2.33 -9 8 1 3.14 2.24 -9 8 0 14.90 2.54 -9 8 -1 19.21 2.61 -9 8 -2 68.60 4.62 -9 8 -3 46.93 3.61 -9 8 -4 61.66 4.32 -9 8 -5 7.53 2.18 -9 8 -6 19.02 2.18 -9 8 -7 16.84 1.77 -9 8 -8 37.84 2.54 -9 9 7 20.17 3.07 -9 9 6 50.57 4.16 -9 9 5 122.60 7.34 -9 9 4 10.02 2.65 -9 9 3 88.40 5.72 -9 9 2 27.97 3.14 -9 9 1 81.05 5.38 -9 9 0 10.68 2.59 -9 9 -1 92.41 5.77 -9 9 -2 9.73 2.45 -9 9 -3 7.18 2.38 -9 9 -4 10.70 2.43 -9 9 -5 32.20 2.72 -9 9 -6 -1.90 1.55 -9 9 -7 3.92 1.53 -9 9 -8 2.93 1.15 -9 10 8 6.72 2.02 -9 10 7 2.21 2.13 -9 10 6 -0.34 2.70 -9 10 5 6.15 2.91 -9 10 4 3.33 2.66 -9 10 3 10.61 2.72 -9 10 2 9.68 2.73 -9 10 1 0.27 2.39 -9 10 0 31.92 3.19 -9 10 -1 10.95 2.67 -9 10 -2 94.59 5.90 -9 10 -3 0.44 2.24 -9 10 -4 91.52 5.46 -9 10 -5 10.43 1.91 -9 10 -6 34.24 2.61 -9 10 -7 2.01 1.31 -9 11 8 4.60 1.85 -9 11 7 16.96 2.41 -9 11 6 4.53 2.33 -9 11 5 43.98 3.80 -9 11 4 2.26 2.72 -9 11 3 61.17 4.59 -9 11 2 4.33 2.74 -9 11 1 25.17 3.23 -9 11 0 31.42 3.28 -9 11 -1 108.84 6.58 -9 11 -2 4.60 2.17 -9 11 -3 23.66 2.51 -9 11 -4 10.02 1.94 -9 11 -5 45.27 3.10 -9 11 -6 1.21 1.50 -9 12 8 9.55 1.78 -9 12 7 8.76 1.92 -9 12 6 -0.29 1.87 -9 12 5 6.11 2.15 -9 12 4 5.93 2.29 -9 12 3 3.29 2.33 -9 12 2 1.68 2.33 -9 12 1 7.00 2.32 -9 12 0 18.98 2.54 -9 12 -1 2.14 1.95 -9 12 -2 67.42 4.30 -9 12 -3 2.21 1.74 -9 12 -4 63.88 4.01 -9 12 -5 9.57 1.73 -9 12 -6 22.10 1.80 -9 13 7 71.97 4.38 -9 13 6 6.40 1.83 -9 13 5 82.18 5.08 -9 13 4 5.31 1.96 -9 13 3 68.22 4.41 -9 13 2 25.48 2.57 -9 13 1 63.62 4.24 -9 13 0 2.82 1.92 -9 13 -1 47.22 3.37 -9 13 -2 2.01 1.69 -9 13 -3 52.05 3.47 -9 14 6 2.79 1.44 -9 14 5 4.84 1.79 -9 14 4 9.06 2.00 -9 14 3 1.04 1.83 -9 14 2 3.07 1.88 -9 14 1 2.16 1.76 -9 15 4 4.07 1.42 0 0 0 0.00 0.00 TITL OHD2-001_Rubda-cPy_2 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 8.082273 25.812299 20.307800 90.0000 93.8951 90.0000 ZERR 59.00 0.000116 0.000458 0.000272 0.0000 0.0013 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O Ru UNIT 59.00 59.00 59.00 59.00 59.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 85159 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.400 _oxdiff_exptl_absorpt_empirical_full_min 0.694 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru01 Ru 0.37861(4) 0.51926(2) 0.23381(2) 0.02456(12) Uani 1 1 d . . . . . Cl4 Cl 0.7930(2) 0.61899(7) 0.54996(8) 0.0623(4) Uani 1 1 d . . . . . Cl3 Cl 0.4942(2) 0.64711(8) 0.46843(8) 0.0691(5) Uani 1 1 d . . . . . Cl2 Cl 0.3557(3) 0.37201(9) -0.03689(11) 0.0852(6) Uani 1 1 d . . . . . Cl1 Cl 0.6817(3) 0.37538(11) 0.03347(14) 0.1019(8) Uani 1 1 d . . . . . O006 O 0.5821(4) 0.51376(14) 0.31110(15) 0.0327(7) Uani 1 1 d . . . . . O007 O 0.4180(4) 0.51448(12) 0.12852(15) 0.0290(7) Uani 1 1 d . . . . . O008 O 0.2686(5) 0.50272(17) 0.03248(17) 0.0435(9) Uani 1 1 d . . . . . N009 N 0.1542(5) 0.52083(14) 0.19375(18) 0.0269(8) Uani 1 1 d . . . . . N00A N 0.2624(5) 0.52234(14) 0.31397(18) 0.0274(8) Uani 1 1 d . . . . . N00B N 0.4986(6) 0.76096(17) 0.2369(2) 0.0422(10) Uani 1 1 d . . . . . N00C N 0.4101(4) 0.60021(14) 0.23178(16) 0.0246(7) Uani 1 1 d . . . . . O00D O 0.6182(4) 0.50704(17) 0.42127(17) 0.0444(9) Uani 1 1 d . . . . . N00E N 0.4866(6) 0.27947(17) 0.2534(2) 0.0392(10) Uani 1 1 d . . . . . N00F N 0.3923(5) 0.43883(17) 0.2356(2) 0.0370(9) Uani 1 1 d . . . . . C00G C 0.1224(6) 0.51642(17) 0.1281(2) 0.0280(9) Uani 1 1 d . . . . . C00H C 0.0315(5) 0.52387(17) 0.2365(2) 0.0270(9) Uani 1 1 d . . . . . C00I C 0.0929(6) 0.52499(17) 0.3057(2) 0.0285(9) Uani 1 1 d . . . . . C00J C 0.4702(6) 0.7074(2) 0.2334(3) 0.0360(10) Uani 1 1 d . . . . . C00K C 0.0010(6) 0.52785(18) 0.3614(2) 0.0311(10) Uani 1 1 d . . . . . H00K H -0.116691 0.529527 0.357111 0.037 Uiso 1 1 calc R U . . . C00L C 0.3428(6) 0.51983(19) 0.3745(2) 0.0324(10) Uani 1 1 d . . . . . C00M C -0.1679(6) 0.52005(18) 0.1424(2) 0.0320(10) Uani 1 1 d . . . . . H00M H -0.279356 0.520279 0.124237 0.038 Uiso 1 1 calc R U . . . C00N C -0.0384(6) 0.51622(18) 0.1008(2) 0.0311(10) Uani 1 1 d . . . . . H00N H -0.060551 0.513516 0.054412 0.037 Uiso 1 1 calc R U . . . C00O C 0.5428(6) 0.3639(2) 0.2055(2) 0.0383(11) Uani 1 1 d . . . . . H00O H 0.625750 0.349195 0.180259 0.046 Uiso 1 1 calc R U . . . C00P C 0.2565(6) 0.5234(2) 0.4300(2) 0.0372(11) Uani 1 1 d . . . . . H00P H 0.313247 0.522523 0.472546 0.045 Uiso 1 1 calc R U . . . C00Q C 0.3088(6) 0.4084(2) 0.2759(2) 0.0350(10) Uani 1 1 d . . . . . H00Q H 0.226202 0.423986 0.300500 0.042 Uiso 1 1 calc R U . . . C00R C 0.3356(6) 0.3567(2) 0.2834(2) 0.0366(11) Uani 1 1 d . . . . . H00R H 0.273841 0.337133 0.312818 0.044 Uiso 1 1 calc R U . . . C00S C -0.1353(6) 0.52355(17) 0.2107(2) 0.0297(9) Uani 1 1 d . . . . . H00S H -0.223505 0.525667 0.239245 0.036 Uiso 1 1 calc R U . . . C00T C 0.0859(7) 0.5282(2) 0.4236(2) 0.0391(12) Uani 1 1 d . . . . . H00T H 0.025747 0.531773 0.461934 0.047 Uiso 1 1 calc R U . . . C00U C 0.2803(6) 0.51057(18) 0.0923(2) 0.0298(9) Uani 1 1 d . . . . . C00V C 0.4817(6) 0.2501(2) 0.3122(3) 0.0386(11) Uani 1 1 d . . . . . C00W C 0.5262(7) 0.2463(2) 0.2021(3) 0.0431(12) Uani 1 1 d . . . . . C00X C 0.4754(7) 0.7916(2) 0.2933(3) 0.0458(13) Uani 1 1 d . . . . . C00Y C 0.4545(6) 0.3328(2) 0.2474(2) 0.0372(11) Uani 1 1 d . . . . . C00Z C 0.5628(6) 0.7923(2) 0.1885(3) 0.0425(12) Uani 1 1 d . . . . . C010 C 0.5081(6) 0.41567(19) 0.2013(2) 0.0329(10) Uani 1 1 d . . . . . H010 H 0.568898 0.436325 0.172617 0.039 Uiso 1 1 calc R U . . . C011 C 0.4516(7) 0.2654(2) 0.3759(3) 0.0442(12) Uani 1 1 d . . . . . H011 H 0.428524 0.300567 0.385694 0.053 Uiso 1 1 calc R U . . . C012 C 0.5296(6) 0.5130(2) 0.3699(2) 0.0332(10) Uani 1 1 d . . . . . C013 C 0.5469(7) 0.1959(2) 0.2277(3) 0.0444(12) Uani 1 1 d . . . . . C014 C 0.4028(7) 0.6822(2) 0.1775(3) 0.0438(12) Uani 1 1 d . . . . . H014 H 0.374519 0.701276 0.138299 0.053 Uiso 1 1 calc R U . . . C015 C 0.5202(7) 0.1987(2) 0.2982(3) 0.0426(12) Uani 1 1 d . . . . . C016 C 0.6450(7) 0.8822(3) 0.1755(4) 0.0539(16) Uani 1 1 d . . . . . H016 H 0.657204 0.916487 0.192069 0.065 Uiso 1 1 calc R U . . . C017 C 0.6861(8) 0.8701(3) 0.1124(4) 0.0603(18) Uani 1 1 d . . . . . H017 H 0.727202 0.896520 0.085301 0.072 Uiso 1 1 calc R U . . . C018 C 0.5852(7) 0.8427(2) 0.2140(3) 0.0479(14) Uani 1 1 d . . . . . C019 C 0.5105(8) 0.8809(2) 0.3283(3) 0.0542(16) Uani 1 1 d . . . . . H019 H 0.549087 0.915047 0.321249 0.065 Uiso 1 1 calc R U . . . C01A C 0.5295(7) 0.8424(2) 0.2807(3) 0.0472(14) Uani 1 1 d . . . . . C01B C 0.5097(8) 0.6764(2) 0.2888(3) 0.0486(14) Uani 1 1 d . . . . . H01B H 0.558259 0.691673 0.328068 0.058 Uiso 1 1 calc R U . . . C01C C 0.5268(8) 0.1615(2) 0.3482(3) 0.0504(14) Uani 1 1 d . . . . . H01C H 0.555195 0.126614 0.339110 0.061 Uiso 1 1 calc R U . . . C01D C 0.6074(7) 0.7798(3) 0.1251(3) 0.0515(14) Uani 1 1 d . . . . . H01D H 0.596636 0.745563 0.108339 0.062 Uiso 1 1 calc R U . . . C01E C 0.3768(7) 0.6292(2) 0.1789(3) 0.0413(12) Uani 1 1 d . . . . . H01E H 0.332582 0.612782 0.139748 0.050 Uiso 1 1 calc R U . . . C01F C 0.3990(8) 0.7792(2) 0.3504(3) 0.0508(14) Uani 1 1 d . . . . . H01F H 0.361142 0.745057 0.358120 0.061 Uiso 1 1 calc R U . . . C01G C 0.5364(8) 0.2557(2) 0.1350(3) 0.0506(14) Uani 1 1 d . . . . . H01G H 0.520046 0.289452 0.117091 0.061 Uiso 1 1 calc R U . . . C01H C 0.5818(9) 0.1547(2) 0.1860(3) 0.0569(16) Uani 1 1 d . . . . . H01H H 0.597065 0.120598 0.202937 0.068 Uiso 1 1 calc R U . . . C01I C 0.3800(9) 0.8184(3) 0.3957(3) 0.0618(17) Uani 1 1 d . . . . . H01I H 0.327535 0.810987 0.435101 0.074 Uiso 1 1 calc R U . . . C01J C 0.4561(8) 0.2279(2) 0.4248(3) 0.0518(14) Uani 1 1 d . . . . . H01J H 0.434839 0.237485 0.468578 0.062 Uiso 1 1 calc R U . . . C01K C 0.6684(8) 0.8198(3) 0.0877(4) 0.0608(17) Uani 1 1 d . . . . . H01K H 0.698804 0.812723 0.044279 0.073 Uiso 1 1 calc R U . . . C01L C 0.4364(9) 0.8690(3) 0.3849(3) 0.0587(16) Uani 1 1 d . . . . . H01L H 0.422957 0.895131 0.417119 0.070 Uiso 1 1 calc R U . . . C01M C 0.4917(8) 0.1760(2) 0.4105(3) 0.0535(15) Uani 1 1 d . . . . . H01M H 0.491409 0.150775 0.444546 0.064 Uiso 1 1 calc R U . . . C01N C 0.4950(8) 0.4088(3) 0.0151(3) 0.0601(16) Uani 1 1 d . . . . . H01R H 0.518741 0.441961 -0.006861 0.072 Uiso 1 1 calc R U . . . H01S H 0.442937 0.416827 0.056608 0.072 Uiso 1 1 calc R U . . . C01O C 0.4787(8) 0.6245(2) 0.2867(3) 0.0497(14) Uani 1 1 d . . . . . H01O H 0.506126 0.604431 0.325078 0.060 Uiso 1 1 calc R U . . . C01P C 0.5712(9) 0.2139(3) 0.0953(3) 0.0590(16) Uani 1 1 d . . . . . H01P H 0.580043 0.219444 0.049418 0.071 Uiso 1 1 calc R U . . . C01Q C 0.5934(10) 0.1645(3) 0.1205(4) 0.0633(18) Uani 1 1 d . . . . . H01Q H 0.617235 0.136871 0.091682 0.076 Uiso 1 1 calc R U . . . C01R C 0.5874(8) 0.6018(3) 0.5229(3) 0.0575(16) Uani 1 1 d . . . . . H01A H 0.588472 0.567589 0.500810 0.069 Uiso 1 1 calc R U . . . H01N H 0.520369 0.598449 0.561731 0.069 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 Ru01 0.02501(19) 0.0284(2) 0.01935(18) 0.00142(12) -0.00494(12) -0.00107(13) Cl4 0.0558(9) 0.0833(12) 0.0471(8) -0.0069(8) -0.0006(6) -0.0104(8) Cl3 0.0761(11) 0.0772(12) 0.0527(9) -0.0026(8) -0.0052(8) 0.0097(9) Cl2 0.0881(14) 0.0958(15) 0.0705(12) -0.0054(11) -0.0026(10) -0.0235(11) Cl1 0.0644(12) 0.127(2) 0.1154(18) 0.0475(16) 0.0148(11) 0.0281(12) O006 0.0229(15) 0.051(2) 0.0220(15) 0.0033(14) -0.0104(11) -0.0013(13) O007 0.0284(16) 0.0387(18) 0.0190(14) 0.0004(12) -0.0040(11) -0.0013(13) O008 0.0399(19) 0.066(2) 0.0236(16) -0.0070(16) -0.0058(14) 0.0030(18) N009 0.034(2) 0.0256(19) 0.0205(17) 0.0010(14) -0.0033(14) -0.0018(15) N00A 0.0285(19) 0.031(2) 0.0218(17) 0.0030(14) -0.0086(14) -0.0018(15) N00B 0.052(3) 0.031(2) 0.042(2) -0.0002(19) 0.000(2) -0.0002(19) N00C 0.0288(18) 0.0229(18) 0.0216(16) -0.0001(14) -0.0024(13) -0.0011(14) O00D 0.0345(18) 0.071(3) 0.0261(17) 0.0037(17) -0.0093(14) 0.0009(17) N00E 0.047(2) 0.032(2) 0.038(2) 0.0028(18) -0.0017(18) 0.0039(19) N00F 0.039(2) 0.035(2) 0.036(2) 0.0079(18) -0.0072(17) 0.0006(18) C00G 0.032(2) 0.027(2) 0.024(2) 0.0007(17) -0.0081(17) -0.0018(17) C00H 0.027(2) 0.026(2) 0.026(2) 0.0016(17) -0.0055(17) -0.0006(17) C00I 0.030(2) 0.030(2) 0.025(2) 0.0030(17) -0.0025(17) -0.0003(17) C00J 0.031(2) 0.036(3) 0.041(3) 0.002(2) -0.0012(19) -0.003(2) C00K 0.026(2) 0.033(3) 0.033(2) 0.0028(19) -0.0026(18) 0.0017(18) C00L 0.035(2) 0.042(3) 0.018(2) 0.0039(18) -0.0068(17) -0.001(2) C00M 0.029(2) 0.031(2) 0.034(2) 0.0012(19) -0.0116(18) 0.0005(18) C00N 0.036(2) 0.029(2) 0.027(2) 0.0008(18) -0.0075(18) -0.0033(19) C00O 0.039(3) 0.041(3) 0.034(2) -0.001(2) 0.000(2) 0.002(2) C00P 0.039(3) 0.046(3) 0.025(2) 0.006(2) -0.0037(19) 0.001(2) C00Q 0.037(3) 0.033(3) 0.034(2) 0.001(2) -0.0036(19) 0.001(2) C00R 0.037(3) 0.037(3) 0.034(2) 0.003(2) -0.003(2) 0.000(2) C00S 0.027(2) 0.030(2) 0.031(2) 0.0047(18) -0.0037(17) 0.0011(18) C00T 0.040(3) 0.051(3) 0.027(2) 0.004(2) 0.008(2) 0.000(2) C00U 0.033(2) 0.030(2) 0.025(2) -0.0001(17) -0.0049(17) -0.0016(18) C00V 0.037(3) 0.035(3) 0.043(3) 0.003(2) -0.006(2) -0.001(2) C00W 0.038(3) 0.040(3) 0.051(3) -0.004(2) -0.002(2) -0.003(2) C00X 0.052(3) 0.036(3) 0.048(3) -0.003(2) -0.011(2) 0.003(2) C00Y 0.039(3) 0.035(3) 0.037(3) 0.000(2) -0.005(2) 0.002(2) C00Z 0.033(3) 0.040(3) 0.054(3) 0.009(2) -0.005(2) -0.002(2) C010 0.036(2) 0.030(2) 0.032(2) -0.0013(19) -0.0036(18) -0.0010(19) C011 0.050(3) 0.038(3) 0.043(3) 0.001(2) -0.007(2) 0.004(2) C012 0.029(2) 0.045(3) 0.024(2) 0.0056(19) -0.0063(17) -0.003(2) C013 0.044(3) 0.036(3) 0.053(3) -0.001(2) 0.001(2) 0.001(2) C014 0.052(3) 0.042(3) 0.036(3) 0.008(2) -0.010(2) 0.000(2) C015 0.043(3) 0.037(3) 0.047(3) -0.001(2) -0.007(2) -0.002(2) C016 0.035(3) 0.048(3) 0.077(4) 0.013(3) -0.013(3) -0.004(2) C017 0.043(3) 0.054(4) 0.083(5) 0.029(4) -0.005(3) -0.006(3) C018 0.034(3) 0.038(3) 0.070(4) 0.005(3) -0.011(2) 0.002(2) C019 0.057(4) 0.033(3) 0.069(4) -0.006(3) -0.021(3) 0.002(3) C01A 0.040(3) 0.037(3) 0.062(4) 0.004(3) -0.018(2) 0.002(2) C01B 0.058(3) 0.041(3) 0.045(3) -0.003(2) -0.016(3) -0.005(3) C01C 0.062(4) 0.033(3) 0.055(3) 0.004(3) -0.008(3) 0.006(3) C01D 0.042(3) 0.052(4) 0.060(4) 0.007(3) 0.001(3) 0.000(3) C01E 0.040(3) 0.042(3) 0.040(3) -0.002(2) -0.007(2) 0.003(2) C01F 0.057(4) 0.042(3) 0.052(3) -0.003(3) -0.006(3) 0.002(3) C01G 0.061(4) 0.042(3) 0.049(3) -0.001(3) 0.005(3) 0.000(3) C01H 0.070(4) 0.038(3) 0.064(4) -0.006(3) 0.012(3) -0.003(3) C01I 0.068(4) 0.065(4) 0.051(4) -0.004(3) -0.007(3) 0.007(3) C01J 0.063(4) 0.047(3) 0.043(3) 0.006(3) -0.008(3) 0.002(3) C01K 0.049(3) 0.066(4) 0.067(4) 0.023(3) 0.005(3) 0.000(3) C01L 0.073(4) 0.047(4) 0.053(4) -0.011(3) -0.017(3) 0.003(3) C01M 0.060(4) 0.045(3) 0.054(3) 0.016(3) -0.010(3) 0.003(3) C01N 0.054(4) 0.067(4) 0.059(4) 0.001(3) 0.003(3) 0.004(3) C01O 0.068(4) 0.045(3) 0.034(3) 0.002(2) -0.013(2) -0.001(3) C01P 0.073(4) 0.055(4) 0.049(3) -0.009(3) 0.005(3) -0.007(3) C01Q 0.084(5) 0.047(4) 0.061(4) -0.017(3) 0.018(4) -0.010(3) C01R 0.055(4) 0.067(4) 0.049(3) -0.006(3) -0.002(3) -0.006(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 O007 Ru01 O006 122.86(12) . . ? N009 Ru01 O006 159.13(14) . . ? N009 Ru01 O007 77.58(14) . . ? N009 Ru01 N00C 94.71(14) . . ? N009 Ru01 N00F 94.34(15) . . ? N00A Ru01 O006 77.55(14) . . ? N00A Ru01 O007 159.40(14) . . ? N00A Ru01 N009 81.86(15) . . ? N00A Ru01 N00C 92.40(14) . . ? N00A Ru01 N00F 93.12(16) . . ? N00C Ru01 O006 89.56(13) . . ? N00C Ru01 O007 90.63(12) . . ? N00F Ru01 O006 83.48(14) . . ? N00F Ru01 O007 87.14(14) . . ? N00F Ru01 N00C 169.98(15) . . ? C012 O006 Ru01 112.5(3) . . ? C00U O007 Ru01 112.5(3) . . ? C00G N009 Ru01 121.7(3) . . ? C00G N009 C00H 122.5(4) . . ? C00H N009 Ru01 115.8(3) . . ? C00I N00A Ru01 115.9(3) . . ? C00L N00A Ru01 122.1(3) . . ? C00L N00A C00I 121.9(4) . . ? C00J N00B C00X 124.2(5) . . ? C00Z N00B C00J 127.0(5) . . ? C00Z N00B C00X 108.7(5) . . ? C01E N00C Ru01 124.0(3) . . ? C01E N00C C01O 116.9(4) . . ? C01O N00C Ru01 118.9(3) . . ? C00W N00E C00V 108.7(4) . . ? C00W N00E C00Y 125.7(4) . . ? C00Y N00E C00V 125.6(4) . . ? C00Q N00F Ru01 124.4(3) . . ? C010 N00F Ru01 118.2(3) . . ? C010 N00F C00Q 116.8(4) . . ? N009 C00G C00N 120.7(4) . . ? N009 C00G C00U 111.9(4) . . ? C00N C00G C00U 127.4(4) . . ? N009 C00H C00I 113.5(4) . . ? N009 C00H C00S 118.7(4) . . ? C00S C00H C00I 127.7(4) . . ? N00A C00I C00H 112.9(4) . . ? N00A C00I C00K 119.0(4) . . ? C00K C00I C00H 128.1(4) . . ? C014 C00J N00B 123.8(5) . . ? C014 C00J C01B 116.5(5) . . ? C01B C00J N00B 119.7(5) . . ? C00I C00K H00K 120.7 . . ? C00T C00K C00I 118.5(4) . . ? C00T C00K H00K 120.7 . . ? N00A C00L C00P 120.3(5) . . ? N00A C00L C012 111.4(4) . . ? C00P C00L C012 128.2(4) . . ? C00N C00M H00M 119.7 . . ? C00N C00M C00S 120.5(4) . . ? C00S C00M H00M 119.7 . . ? C00G C00N C00M 118.9(4) . . ? C00G C00N H00N 120.6 . . ? C00M C00N H00N 120.6 . . ? C00Y C00O H00O 120.4 . . ? C010 C00O H00O 120.4 . . ? C010 C00O C00Y 119.2(5) . . ? C00L C00P H00P 120.4 . . ? C00L C00P C00T 119.3(5) . . ? C00T C00P H00P 120.4 . . ? N00F C00Q H00Q 118.1 . . ? N00F C00Q C00R 123.9(5) . . ? C00R C00Q H00Q 118.1 . . ? C00Q C00R H00R 120.4 . . ? C00Q C00R C00Y 119.2(5) . . ? C00Y C00R H00R 120.4 . . ? C00H C00S H00S 120.7 . . ? C00M C00S C00H 118.6(4) . . ? C00M C00S H00S 120.7 . . ? C00K C00T H00T 119.6 . . ? C00P C00T C00K 120.8(5) . . ? C00P C00T H00T 119.6 . . ? O007 C00U C00G 116.0(4) . . ? O008 C00U O007 125.4(4) . . ? O008 C00U C00G 118.6(4) . . ? C011 C00V N00E 130.5(5) . . ? C011 C00V C015 120.9(5) . . ? C015 C00V N00E 108.5(5) . . ? N00E C00W C013 108.5(5) . . ? C01G C00W N00E 130.8(5) . . ? C01G C00W C013 120.5(5) . . ? C01A C00X N00B 108.3(5) . . ? C01F C00X N00B 129.7(5) . . ? C01F C00X C01A 121.7(6) . . ? C00O C00Y N00E 121.1(5) . . ? C00R C00Y N00E 121.3(5) . . ? C00R C00Y C00O 117.6(5) . . ? N00B C00Z C018 108.6(5) . . ? C01D C00Z N00B 130.1(5) . . ? C01D C00Z C018 121.2(5) . . ? N00F C010 C00O 123.3(5) . . ? N00F C010 H010 118.4 . . ? C00O C010 H010 118.4 . . ? C00V C011 H011 120.9 . . ? C01J C011 C00V 118.1(5) . . ? C01J C011 H011 120.9 . . ? O006 C012 C00L 116.2(4) . . ? O00D C012 O006 125.1(4) . . ? O00D C012 C00L 118.7(4) . . ? C00W C013 C015 107.0(5) . . ? C01H C013 C00W 120.2(6) . . ? C01H C013 C015 132.7(5) . . ? C00J C014 H014 120.1 . . ? C01E C014 C00J 119.8(5) . . ? C01E C014 H014 120.1 . . ? C00V C015 C013 107.2(5) . . ? C01C C015 C00V 120.3(5) . . ? C01C C015 C013 132.5(5) . . ? C017 C016 H016 120.9 . . ? C017 C016 C018 118.2(6) . . ? C018 C016 H016 120.9 . . ? C016 C017 H017 119.4 . . ? C016 C017 C01K 121.2(6) . . ? C01K C017 H017 119.4 . . ? C00Z C018 C01A 107.3(5) . . ? C016 C018 C00Z 120.6(6) . . ? C016 C018 C01A 132.0(6) . . ? C01A C019 H019 120.1 . . ? C01L C019 H019 120.1 . . ? C01L C019 C01A 119.8(6) . . ? C00X C01A C018 107.0(5) . . ? C019 C01A C00X 119.0(6) . . ? C019 C01A C018 133.9(6) . . ? C00J C01B H01B 119.8 . . ? C01O C01B C00J 120.3(5) . . ? C01O C01B H01B 119.8 . . ? C015 C01C H01C 120.5 . . ? C01M C01C C015 118.9(5) . . ? C01M C01C H01C 120.5 . . ? C00Z C01D H01D 121.5 . . ? C01K C01D C00Z 117.0(6) . . ? C01K C01D H01D 121.5 . . ? N00C C01E C014 123.7(5) . . ? N00C C01E H01E 118.2 . . ? C014 C01E H01E 118.2 . . ? C00X C01F H01F 121.2 . . ? C01I C01F C00X 117.6(6) . . ? C01I C01F H01F 121.2 . . ? C00W C01G H01G 121.2 . . ? C01P C01G C00W 117.5(6) . . ? C01P C01G H01G 121.2 . . ? C013 C01H H01H 120.7 . . ? C01Q C01H C013 118.6(6) . . ? C01Q C01H H01H 120.7 . . ? C01F C01I H01I 119.2 . . ? C01F C01I C01L 121.6(7) . . ? C01L C01I H01I 119.2 . . ? C011 C01J H01J 119.5 . . ? C011 C01J C01M 121.0(6) . . ? C01M C01J H01J 119.5 . . ? C017 C01K H01K 119.1 . . ? C01D C01K C017 121.7(7) . . ? C01D C01K H01K 119.1 . . ? C019 C01L C01I 120.3(6) . . ? C019 C01L H01L 119.9 . . ? C01I C01L H01L 119.9 . . ? C01C C01M C01J 120.7(6) . . ? C01C C01M H01M 119.7 . . ? C01J C01M H01M 119.7 . . ? Cl2 C01N H01R 109.3 . . ? Cl2 C01N H01S 109.3 . . ? Cl1 C01N Cl2 111.5(4) . . ? Cl1 C01N H01R 109.3 . . ? Cl1 C01N H01S 109.3 . . ? H01R C01N H01S 108.0 . . ? N00C C01O H01O 118.6 . . ? C01B C01O N00C 122.8(5) . . ? C01B C01O H01O 118.6 . . ? C01G C01P H01P 119.0 . . ? C01Q C01P C01G 121.9(6) . . ? C01Q C01P H01P 119.0 . . ? C01H C01Q C01P 121.1(6) . . ? C01H C01Q H01Q 119.4 . . ? C01P C01Q H01Q 119.4 . . ? Cl4 C01R H01A 109.1 . . ? Cl4 C01R H01N 109.1 . . ? Cl3 C01R Cl4 112.5(4) . . ? Cl3 C01R H01A 109.1 . . ? Cl3 C01R H01N 109.1 . . ? H01A C01R H01N 107.8 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru01 O006 2.200(3) . ? Ru01 O007 2.187(3) . ? Ru01 N009 1.937(4) . ? Ru01 N00A 1.935(4) . ? Ru01 N00C 2.106(4) . ? Ru01 N00F 2.079(4) . ? Cl4 C01R 1.771(7) . ? Cl3 C01R 1.746(7) . ? Cl2 C01N 1.767(7) . ? Cl1 C01N 1.756(7) . ? O006 C012 1.293(6) . ? O007 C00U 1.296(6) . ? O008 C00U 1.229(6) . ? N009 C00G 1.345(6) . ? N009 C00H 1.364(6) . ? N00A C00I 1.371(6) . ? N00A C00L 1.352(6) . ? N00B C00J 1.403(7) . ? N00B C00X 1.415(7) . ? N00B C00Z 1.400(7) . ? N00C C01E 1.321(6) . ? N00C C01O 1.364(6) . ? O00D C012 1.235(6) . ? N00E C00V 1.417(7) . ? N00E C00W 1.401(7) . ? N00E C00Y 1.404(7) . ? N00F C00Q 1.348(6) . ? N00F C010 1.345(6) . ? C00G C00N 1.378(6) . ? C00G C00U 1.519(7) . ? C00H C00I 1.458(6) . ? C00H C00S 1.413(6) . ? C00I C00K 1.398(7) . ? C00J C014 1.388(7) . ? C00J C01B 1.398(8) . ? C00K H00K 0.9500 . ? C00K C00T 1.395(7) . ? C00L C00P 1.370(7) . ? C00L C012 1.529(7) . ? C00M H00M 0.9500 . ? C00M C00N 1.393(7) . ? C00M C00S 1.397(7) . ? C00N H00N 0.9500 . ? C00O H00O 0.9500 . ? C00O C00Y 1.400(7) . ? C00O C010 1.367(7) . ? C00P H00P 0.9500 . ? C00P C00T 1.381(8) . ? C00Q H00Q 0.9500 . ? C00Q C00R 1.358(7) . ? C00R H00R 0.9500 . ? C00R C00Y 1.391(7) . ? C00S H00S 0.9500 . ? C00T H00T 0.9500 . ? C00V C011 1.390(8) . ? C00V C015 1.398(8) . ? C00W C013 1.408(8) . ? C00W C01G 1.392(8) . ? C00X C01A 1.411(8) . ? C00X C01F 1.389(9) . ? C00Z C018 1.409(8) . ? C00Z C01D 1.396(9) . ? C010 H010 0.9500 . ? C011 H011 0.9500 . ? C011 C01J 1.384(8) . ? C013 C015 1.464(8) . ? C013 C01H 1.400(8) . ? C014 H014 0.9500 . ? C014 C01E 1.385(8) . ? C015 C01C 1.396(8) . ? C016 H016 0.9500 . ? C016 C017 1.381(10) . ? C016 C018 1.391(9) . ? C017 H017 0.9500 . ? C017 C01K 1.395(10) . ? C018 C01A 1.456(9) . ? C019 H019 0.9500 . ? C019 C01A 1.400(9) . ? C019 C01L 1.367(10) . ? C01B H01B 0.9500 . ? C01B C01O 1.363(8) . ? C01C H01C 0.9500 . ? C01C C01M 1.369(9) . ? C01D H01D 0.9500 . ? C01D C01K 1.392(9) . ? C01E H01E 0.9500 . ? C01F H01F 0.9500 . ? C01F C01I 1.384(9) . ? C01G H01G 0.9500 . ? C01G C01P 1.387(9) . ? C01H H01H 0.9500 . ? C01H C01Q 1.363(10) . ? C01I H01I 0.9500 . ? C01I C01L 1.405(10) . ? C01J H01J 0.9500 . ? C01J C01M 1.405(9) . ? C01K H01K 0.9500 . ? C01L H01L 0.9500 . ? C01M H01M 0.9500 . ? C01N H01R 0.9900 . ? C01N H01S 0.9900 . ? C01O H01O 0.9500 . ? C01P H01P 0.9500 . ? C01P C01Q 1.382(10) . ? C01Q H01Q 0.9500 . ? C01R H01A 0.9900 . ? C01R H01N 0.9900 . ? 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 Ru01 O006 C012 O00D 175.5(4) . . . . ? Ru01 O006 C012 C00L -4.1(5) . . . . ? Ru01 O007 C00U O008 -173.2(4) . . . . ? Ru01 O007 C00U C00G 6.9(5) . . . . ? Ru01 N009 C00G C00N 178.2(3) . . . . ? Ru01 N009 C00G C00U -0.2(5) . . . . ? Ru01 N009 C00H C00I -0.4(5) . . . . ? Ru01 N009 C00H C00S -178.1(3) . . . . ? Ru01 N00A C00I C00H 1.2(5) . . . . ? Ru01 N00A C00I C00K -179.4(3) . . . . ? Ru01 N00A C00L C00P 178.5(4) . . . . ? Ru01 N00A C00L C012 -1.5(6) . . . . ? Ru01 N00C C01E C014 -177.9(4) . . . . ? Ru01 N00C C01O C01B 177.3(5) . . . . ? Ru01 N00F C00Q C00R -170.5(4) . . . . ? Ru01 N00F C010 C00O 171.4(4) . . . . ? N009 C00G C00N C00M -0.8(7) . . . . ? N009 C00G C00U O007 -4.8(6) . . . . ? N009 C00G C00U O008 175.3(4) . . . . ? N009 C00H C00I N00A -0.5(6) . . . . ? N009 C00H C00I C00K -179.9(4) . . . . ? N009 C00H C00S C00M 0.1(6) . . . . ? N00A C00I C00K C00T 0.4(7) . . . . ? N00A C00L C00P C00T 1.7(8) . . . . ? N00A C00L C012 O006 3.9(6) . . . . ? N00A C00L C012 O00D -175.8(5) . . . . ? N00B C00J C014 C01E -179.0(5) . . . . ? N00B C00J C01B C01O 178.3(6) . . . . ? N00B C00X C01A C018 0.8(6) . . . . ? N00B C00X C01A C019 176.6(5) . . . . ? N00B C00X C01F C01I -174.2(6) . . . . ? N00B C00Z C018 C016 -178.8(5) . . . . ? N00B C00Z C018 C01A -1.0(6) . . . . ? N00B C00Z C01D C01K 179.9(6) . . . . ? N00E C00V C011 C01J -179.4(5) . . . . ? N00E C00V C015 C013 -1.1(6) . . . . ? N00E C00V C015 C01C 178.9(5) . . . . ? N00E C00W C013 C015 -0.6(6) . . . . ? N00E C00W C013 C01H 177.8(5) . . . . ? N00E C00W C01G C01P -176.9(6) . . . . ? N00F C00Q C00R C00Y -0.7(8) . . . . ? C00G N009 C00H C00I 176.1(4) . . . . ? C00G N009 C00H C00S -1.5(6) . . . . ? C00H N009 C00G C00N 1.8(7) . . . . ? C00H N009 C00G C00U -176.6(4) . . . . ? C00H C00I C00K C00T 179.7(5) . . . . ? C00I N00A C00L C00P -4.4(7) . . . . ? C00I N00A C00L C012 175.6(4) . . . . ? C00I C00H C00S C00M -177.1(4) . . . . ? C00I C00K C00T C00P -3.0(8) . . . . ? C00J N00B C00X C01A 175.0(5) . . . . ? C00J N00B C00X C01F -11.2(9) . . . . ? C00J N00B C00Z C018 -174.8(5) . . . . ? C00J N00B C00Z C01D 3.0(9) . . . . ? C00J C014 C01E N00C 1.2(9) . . . . ? C00J C01B C01O N00C 0.4(10) . . . . ? C00L N00A C00I C00H -176.1(4) . . . . ? C00L N00A C00I C00K 3.3(7) . . . . ? C00L C00P C00T C00K 2.0(8) . . . . ? C00N C00G C00U O007 176.9(4) . . . . ? C00N C00G C00U O008 -3.1(7) . . . . ? C00N C00M C00S C00H 0.9(7) . . . . ? C00P C00L C012 O006 -176.1(5) . . . . ? C00P C00L C012 O00D 4.3(8) . . . . ? C00Q N00F C010 C00O 0.1(7) . . . . ? C00Q C00R C00Y N00E -180.0(5) . . . . ? C00Q C00R C00Y C00O 0.8(7) . . . . ? C00S C00H C00I N00A 176.9(4) . . . . ? C00S C00H C00I C00K -2.5(8) . . . . ? C00S C00M C00N C00G -0.6(7) . . . . ? C00U C00G C00N C00M 177.4(4) . . . . ? C00V N00E C00W C013 0.0(6) . . . . ? C00V N00E C00W C01G 175.8(6) . . . . ? C00V N00E C00Y C00O 143.9(5) . . . . ? C00V N00E C00Y C00R -35.3(8) . . . . ? C00V C011 C01J C01M 0.6(9) . . . . ? C00V C015 C01C C01M 1.3(9) . . . . ? C00W N00E C00V C011 178.5(5) . . . . ? C00W N00E C00V C015 0.7(6) . . . . ? C00W N00E C00Y C00O -37.1(8) . . . . ? C00W N00E C00Y C00R 143.7(5) . . . . ? C00W C013 C015 C00V 1.0(6) . . . . ? C00W C013 C015 C01C -178.9(6) . . . . ? C00W C013 C01H C01Q -0.6(10) . . . . ? C00W C01G C01P C01Q 0.7(10) . . . . ? C00X N00B C00J C014 142.5(6) . . . . ? C00X N00B C00J C01B -37.0(8) . . . . ? C00X N00B C00Z C018 1.5(6) . . . . ? C00X N00B C00Z C01D 179.3(6) . . . . ? C00X C01F C01I C01L -0.4(10) . . . . ? C00Y N00E C00V C011 -2.3(9) . . . . ? C00Y N00E C00V C015 179.8(5) . . . . ? C00Y N00E C00W C013 -179.2(5) . . . . ? C00Y N00E C00W C01G -3.3(9) . . . . ? C00Y C00O C010 N00F 0.0(8) . . . . ? C00Z N00B C00J C014 -41.7(8) . . . . ? C00Z N00B C00J C01B 138.7(6) . . . . ? C00Z N00B C00X C01A -1.5(6) . . . . ? C00Z N00B C00X C01F 172.3(6) . . . . ? C00Z C018 C01A C00X 0.1(6) . . . . ? C00Z C018 C01A C019 -174.7(6) . . . . ? C00Z C01D C01K C017 0.7(9) . . . . ? C010 N00F C00Q C00R 0.2(7) . . . . ? C010 C00O C00Y N00E -179.7(5) . . . . ? C010 C00O C00Y C00R -0.5(7) . . . . ? C011 C00V C015 C013 -179.1(5) . . . . ? C011 C00V C015 C01C 0.9(8) . . . . ? C011 C01J C01M C01C 1.6(10) . . . . ? C012 C00L C00P C00T -178.4(5) . . . . ? C013 C00W C01G C01P -1.5(9) . . . . ? C013 C015 C01C C01M -178.7(6) . . . . ? C013 C01H C01Q C01P -0.1(11) . . . . ? C014 C00J C01B C01O -1.3(9) . . . . ? C015 C00V C011 C01J -1.8(8) . . . . ? C015 C013 C01H C01Q 177.3(6) . . . . ? C015 C01C C01M C01J -2.6(10) . . . . ? C016 C017 C01K C01D 0.6(10) . . . . ? C016 C018 C01A C00X 177.5(6) . . . . ? C016 C018 C01A C019 2.7(11) . . . . ? C017 C016 C018 C00Z -1.9(8) . . . . ? C017 C016 C018 C01A -179.0(6) . . . . ? C018 C00Z C01D C01K -2.5(8) . . . . ? C018 C016 C017 C01K 0.0(9) . . . . ? C01A C00X C01F C01I -1.1(9) . . . . ? C01A C019 C01L C01I 0.3(10) . . . . ? C01B C00J C014 C01E 0.6(8) . . . . ? C01D C00Z C018 C016 3.2(8) . . . . ? C01D C00Z C018 C01A -179.0(5) . . . . ? C01E N00C C01O C01B 1.3(9) . . . . ? C01F C00X C01A C018 -173.5(5) . . . . ? C01F C00X C01A C019 2.2(8) . . . . ? C01F C01I C01L C019 0.8(10) . . . . ? C01G C00W C013 C015 -177.0(5) . . . . ? C01G C00W C013 C01H 1.5(9) . . . . ? C01G C01P C01Q C01H 0.1(12) . . . . ? C01H C013 C015 C00V -177.1(7) . . . . ? C01H C013 C015 C01C 2.9(12) . . . . ? C01L C019 C01A C00X -1.8(9) . . . . ? C01L C019 C01A C018 172.6(6) . . . . ? C01O N00C C01E C014 -2.1(8) . . . . ?