#------------------------------------------------------------------------------ #$Date: 2019-11-10 07:58:46 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225927 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515826.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_4515826 loop_ _publ_author_name 'Matheu, Roc' 'Ertem, Mehmed Z.' 'Pipelier, Muriel' 'Lebreton, Jacques' 'Dubreuil, Didier' 'Benet-Buchholz, Jordi' 'Sala, Xavier' 'Tessier, Arnaud' 'Llobet, Antoni' _publ_section_title ; The Role of Seven-Coordination in Ru-Catalyzed Water Oxidation ; _journal_issue 3 _journal_name_full 'ACS Catalysis' _journal_page_first 2039 _journal_paper_doi 10.1021/acscatal.7b03638 _journal_volume 8 _journal_year 2018 _chemical_formula_sum 'C28.5 H28 N5 O6.5 Ru' _chemical_formula_weight 645.63 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 107.656(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.7638(9) _cell_length_b 16.7628(11) _cell_length_c 15.8332(11) _cell_measurement_reflns_used 6663 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.75 _cell_measurement_theta_min 2.43 _cell_volume 2975.1(4) _computing_cell_refinement 'Bruker APEX2 v2011.4-0' _computing_data_collection 'Bruker APEX2 v2011.4-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_molecular_graphics ; SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich J.Appl.Cryst. (2011) 44, 1281-1284. ; _computing_publication_material 'XCIF, SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT V2014/4 (Sheldrick 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 512 _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'APEX DUO Kappa 4-axis goniometer' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_measurement_specimen_support 'magnetic support with MicroMount' _diffrn_radiation_monochromator 'Quazar MX Multilayer Optics' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0895 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 12667 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.155 _diffrn_reflns_theta_min 1.816 _diffrn_source 'Microfocus source E025 IuS' _diffrn_source_current 0.6 _diffrn_source_power 50 _diffrn_source_size '0.2 mm x 0.2 mm fine focus' _diffrn_source_type 'Bruker APEX DUO' _exptl_absorpt_coefficient_mu 0.577 _exptl_absorpt_correction_T_max 0.972 _exptl_absorpt_correction_T_min 0.748 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS Version 2008/0 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.441 _exptl_crystal_description block _exptl_crystal_F_000 1320 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.828 _refine_diff_density_min -1.331 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 649 _refine_ls_number_reflns 12667 _refine_ls_number_restraints 628 _refine_ls_restrained_S_all 1.002 _refine_ls_R_factor_all 0.1135 _refine_ls_R_factor_gt 0.0632 _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^)+(0.0760P)^2^+2.9269P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1475 _refine_ls_wR_factor_ref 0.1761 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8139 _reflns_number_total 12667 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs7b03638_si_002.cif _cod_data_source_block mo_ROC1540_05 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_sg_symbol_H-M P2(1)/c _cod_original_formula_sum 'C28.50 H28 N5 O6.50 Ru' _cod_database_code 4515826 _shelx_shelxl_version_number 2014/7 _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 0.893 _shelx_estimated_absorpt_t_max 0.972 _shelx_res_file ; mo_ROC1540_05.res created by SHELXL-2014/7 TITL mo_ROC1540_05 in P2(1)/c CELL 0.71073 11.76380 16.76280 15.83320 90.0000 107.6562 90.0000 ZERR 4.00 0.00090 0.00110 0.00110 0.0000 0.0020 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O Ru UNIT 114 112 20 26 4 LIST 4 L.S. 15 BOND FMAP 2 PLAN 20 SIZE 0.050 0.100 0.200 TEMP -173.160 ACTA CONF MERG 0 SIMU 0.005 N4 > C21 DELU 0.005 N4 > C21 SIMU 0.005 N4' > C21' DELU 0.005 N4' > C21' SIMU 0.005 N5 > C25 DELU 0.005 N5 > C25 SIMU 0.005 N5' > C25' DELU 0.005 N5' > C25' ISOR 0.01 N5' > C26' DFIX 2.09 0.01 RU1 N5 RU1 N5' FREE C4S' H4S3 FREE H4S4 C4S FREE C7S H7S' WGHT 0.076000 2.926900 BASF 0.44366 FVAR 0.26915 MOLE 1 RU1 5 0.810385 0.385595 0.227892 11.00000 0.03732 0.02825 = 0.04079 -0.00361 -0.00372 0.00457 N1 3 0.632535 0.373599 0.246940 11.00000 0.02717 0.02583 = 0.03342 0.00033 0.00077 0.00024 N2 3 0.756919 0.492321 0.251046 11.00000 0.03143 0.02600 = 0.03955 0.00021 0.00458 -0.00033 N3 3 0.948771 0.463914 0.225576 11.00000 0.02667 0.02787 = 0.05134 -0.00369 0.00070 -0.00087 O1 4 0.749517 0.254113 0.212453 11.00000 0.03172 0.02758 = 0.04711 -0.00268 0.00657 -0.00301 O2 4 0.606720 0.166553 0.213567 11.00000 0.03656 0.02671 = 0.06464 -0.00662 0.01340 -0.00554 O3 4 0.953475 0.311900 0.203265 11.00000 0.02588 0.02946 = 0.06466 -0.00261 0.00485 -0.00287 O4 4 1.132818 0.314136 0.181787 11.00000 0.03260 0.03486 = 0.14993 -0.01092 0.02665 -0.00016 C1 1 0.649583 0.234882 0.220522 11.00000 0.03356 0.02988 = 0.03619 -0.00036 -0.00040 0.00064 C2 1 0.578554 0.303015 0.242667 11.00000 0.03389 0.02569 = 0.04007 -0.00126 -0.00118 0.00093 C3 1 0.469739 0.295814 0.258465 11.00000 0.03209 0.03334 = 0.05459 -0.00408 0.00659 -0.00404 AFIX 43 H3 2 0.432589 0.245119 0.255352 11.00000 -1.20000 AFIX 0 C4 1 0.415880 0.362783 0.278723 11.00000 0.03247 0.04021 = 0.04847 -0.00183 0.01048 -0.00165 AFIX 43 H4 2 0.341182 0.358879 0.289928 11.00000 -1.20000 AFIX 0 C5 1 0.471912 0.436345 0.282646 11.00000 0.03578 0.02932 = 0.04592 -0.00282 0.00473 0.00266 AFIX 43 H5 2 0.435371 0.483279 0.295898 11.00000 -1.20000 AFIX 0 C6 1 0.581135 0.440607 0.267116 11.00000 0.03012 0.02767 = 0.03071 -0.00002 0.00119 0.00277 C7 1 0.655078 0.509992 0.269853 11.00000 0.02812 0.02674 = 0.04044 0.00173 0.00022 0.00258 C8 1 0.655905 0.591583 0.288672 11.00000 0.03606 0.02652 = 0.04785 0.00087 0.00292 0.00413 AFIX 43 H8 2 0.595438 0.620161 0.304235 11.00000 -1.20000 AFIX 0 C9 1 0.762105 0.623491 0.280398 11.00000 0.04102 0.02363 = 0.04652 0.00053 0.00227 0.00067 AFIX 43 H9 2 0.787321 0.677525 0.289048 11.00000 -1.20000 AFIX 0 C10 1 0.823915 0.559813 0.256791 11.00000 0.03498 0.02555 = 0.03865 0.00075 0.00369 -0.00210 C11 1 0.935288 0.543421 0.241228 11.00000 0.03207 0.02735 = 0.04612 0.00013 0.00173 -0.00285 C12 1 1.026701 0.596191 0.240386 11.00000 0.03857 0.02990 = 0.06964 -0.00442 0.00858 -0.00588 AFIX 43 H12 2 1.019329 0.651383 0.251310 11.00000 -1.20000 AFIX 0 C13 1 1.126986 0.568058 0.223754 11.00000 0.03076 0.04035 = 0.13473 -0.00672 0.01311 -0.01014 AFIX 43 H13 2 1.189944 0.603691 0.224152 11.00000 -1.20000 AFIX 0 C14 1 1.137162 0.487216 0.206202 11.00000 0.02924 0.04264 = 0.15034 -0.01088 0.02613 -0.00805 AFIX 43 H14 2 1.204953 0.467712 0.191981 11.00000 -1.20000 AFIX 0 C15 1 1.046863 0.436264 0.209923 11.00000 0.02709 0.03324 = 0.08097 -0.00785 0.00522 -0.00185 C16 1 1.046518 0.346977 0.197036 11.00000 0.02666 0.03534 = 0.08361 -0.00547 0.00527 0.00033 PART 1 10.60 N4 3 0.733438 0.396063 0.089742 10.60000 0.04630 0.03577 = 0.04190 -0.00398 -0.00065 -0.00492 C17 1 0.703565 0.468059 0.047484 10.60000 0.05309 0.04099 = 0.04784 -0.00230 0.00209 -0.00721 AFIX 43 H17 2 0.718261 0.515648 0.081672 10.60000 -1.20000 AFIX 0 C18 1 0.652450 0.473406 -0.043842 10.60000 0.05874 0.05120 = 0.04742 0.00621 0.00415 -0.00603 AFIX 43 H18 2 0.626916 0.523569 -0.070874 10.60000 -1.20000 AFIX 0 C19 1 0.639183 0.405907 -0.094509 10.60000 0.05758 0.06154 = 0.04468 0.00044 0.01083 -0.00402 AFIX 43 H19 2 0.606688 0.408675 -0.157169 10.60000 -1.20000 AFIX 0 C20 1 0.674192 0.333249 -0.052472 10.60000 0.05557 0.05505 = 0.04383 -0.00770 0.01114 -0.00620 AFIX 43 H20 2 0.660828 0.284819 -0.085175 10.60000 -1.20000 AFIX 0 C21 1 0.729383 0.333120 0.038823 10.60000 0.04997 0.04197 = 0.04539 -0.00655 0.00591 -0.00154 AFIX 43 H21 2 0.766032 0.285192 0.065846 10.60000 -1.20000 AFIX 0 PART 2 10.40 DFIX 2.09 0.01 RU1 N4 RU1 N4' SAME 0.005 N4 > C21 N4' 3 0.734476 0.397891 0.093071 10.40000 0.03694 0.05290 = 0.03804 -0.00307 0.00343 0.01554 C17' 1 0.645123 0.451822 0.057165 10.40000 0.04169 0.05835 = 0.03928 -0.00397 0.00309 0.01803 AFIX 43 H17' 2 0.620598 0.487533 0.094872 10.40000 -1.20000 AFIX 0 C18' 1 0.590110 0.454698 -0.033926 10.40000 0.04169 0.06441 = 0.04083 -0.00218 0.00000 0.01629 AFIX 43 H18' 2 0.537453 0.497247 -0.059247 10.40000 -1.20000 AFIX 0 C19' 1 0.612206 0.395925 -0.086922 10.40000 0.04132 0.06780 = 0.03904 -0.00532 0.00256 0.01007 AFIX 43 H19' 2 0.567912 0.393329 -0.147983 10.40000 -1.20000 AFIX 0 C20' 1 0.700664 0.340106 -0.049735 10.40000 0.04088 0.06358 = 0.04070 -0.00698 0.00840 0.01066 AFIX 43 H20' 2 0.729094 0.304846 -0.085770 10.40000 -1.20000 AFIX 0 C21' 1 0.746095 0.337842 0.042518 10.40000 0.03685 0.05635 = 0.04033 -0.00348 0.00992 0.01424 AFIX 43 H21' 2 0.786950 0.291268 0.069950 10.40000 -1.20000 AFIX 0 PART 0 PART 1 10.75 N5 3 0.886401 0.364531 0.363113 10.75000 0.04342 0.03309 = 0.04018 -0.00282 -0.01039 0.00330 C22 1 0.878458 0.412621 0.428504 10.75000 0.05802 0.04291 = 0.04511 -0.00387 -0.00262 0.00536 AFIX 43 H22 2 0.841374 0.463178 0.413385 10.75000 -1.20000 AFIX 0 C23 1 0.921733 0.392122 0.517051 10.75000 0.06913 0.04945 = 0.04429 -0.00251 -0.00092 -0.00161 AFIX 43 H23 2 0.913320 0.427438 0.561702 10.75000 -1.20000 AFIX 0 C24 1 0.978001 0.318517 0.539470 10.75000 0.06550 0.04611 = 0.04632 0.00339 -0.00477 -0.00526 AFIX 43 H24 2 1.011997 0.303230 0.599656 10.75000 -1.20000 AFIX 0 C25 1 0.982590 0.269067 0.471863 10.75000 0.06677 0.04203 = 0.04744 0.00966 -0.00379 0.00281 AFIX 43 H25 2 1.015962 0.217259 0.485160 10.75000 -1.20000 AFIX 0 C26 1 0.939830 0.293083 0.385324 10.75000 0.05451 0.03581 = 0.05586 0.00194 0.00052 0.00116 AFIX 43 H26 2 0.947980 0.258628 0.339873 10.75000 -1.20000 AFIX 0 PART 2 10.25 SAME 0.005 N5 > C26 N5' 3 0.885828 0.362483 0.363130 10.25000 0.03941 0.03749 = 0.04980 0.00382 0.01279 -0.00565 C22' 1 0.901373 0.422173 0.421664 10.25000 0.04311 0.03959 = 0.05176 0.00219 0.01336 -0.00662 AFIX 43 H22' 2 0.884735 0.475100 0.399986 10.25000 -1.20000 AFIX 0 C23' 1 0.940605 0.410176 0.512341 10.25000 0.05097 0.04126 = 0.05249 0.00381 0.01238 -0.00732 AFIX 43 H23' 2 0.952388 0.453966 0.552160 10.25000 -1.20000 AFIX 0 C24' 1 0.962443 0.332245 0.543896 10.25000 0.05385 0.04398 = 0.05192 0.00266 0.01151 -0.00362 AFIX 43 H24' 2 0.975760 0.320075 0.604734 10.25000 -1.20000 AFIX 0 C25' 1 10.963914 0.273977 0.483642 10.25000 0.05493 0.04430 = 0.05240 0.00430 0.01284 0.00064 AFIX 43 H25' 2 0.997935 0.223400 0.503666 10.25000 -1.20000 AFIX 0 C26' 1 0.916579 0.288206 0.394596 10.25000 0.03527 0.02937 = 0.03265 0.00294 0.01598 -0.00323 AFIX 43 H26' 2 0.905190 0.244876 0.354205 10.25000 -1.20000 AFIX 0 PART 0 MOLE 2 DFIX 1.47 0.01 O1S C1S O2S C2S O3S C3S O4S C4S O5S C5S C6S O6S C7S O7S C8S O8S DFIX 1.47 0.01 C4S' O4S C9S O9S C10S O10S O7S C7S' C11S O11S SIMU 0.005 O1S > C11S DELU 0.005 O1S > C11S FREE C4S C4S' FREE C7S C7S' MOLE 2 PART -1 O1S 4 0.660788 0.432078 0.595131 10.60000 0.09760 0.09326 = 0.06506 0.00677 0.01932 -0.00486 AFIX 3 H1S 2 0.659717 0.399746 0.635416 10.60000 -1.50000 AFIX 0 C1S 1 0.615357 0.389309 0.512991 10.60000 0.08259 0.10944 = 0.05058 0.01048 0.01022 -0.01308 AFIX 3 H1S1 2 0.556223 0.424583 0.473517 10.60000 -1.50000 H1S2 2 0.577057 0.339047 0.520613 10.60000 -1.50000 H1S3 2 0.679575 0.378440 0.487070 10.60000 -1.50000 AFIX 0 PART 2 O2S 4 0.471566 0.297613 0.497758 10.20000 0.10850 0.09482 = 0.06724 0.00361 0.01656 0.01529 AFIX 3 H2S 2 0.407026 0.286609 0.507523 10.20000 -1.50000 AFIX 0 C2S 1 0.513286 0.380705 0.514848 10.20000 0.09794 0.10414 = 0.05498 0.01153 0.01098 -0.00071 AFIX 3 H2S1 2 0.510364 0.393311 0.574595 10.20000 -1.50000 H2S2 2 0.455464 0.413917 0.471506 10.20000 -1.50000 H2S3 2 0.593627 0.391304 0.511282 10.20000 -1.50000 AFIX 0 PART 3 O3S 4 0.686569 0.503420 0.523586 10.20000 0.10725 0.12625 = 0.07448 0.01093 0.01577 -0.00141 AFIX 3 H3S 2 0.630211 0.510559 0.545027 10.20000 -1.50000 AFIX 0 C3S 1 0.609151 0.432779 0.518339 10.20000 0.09593 0.11147 = 0.05607 0.00824 0.00782 0.00263 AFIX 3 H3S1 2 0.682144 0.419443 0.565791 10.20000 -1.50000 H3S2 2 0.619818 0.420025 0.460814 10.20000 -1.50000 H3S3 2 0.542326 0.401800 0.526019 10.20000 -1.50000 AFIX 0 PART 0 MOLE 3 PART 1 O4S 4 0.232943 0.406471 0.463845 10.30000 0.09448 0.06310 = 0.06795 0.00637 0.02933 0.02130 AFIX 3 H4S 2 0.193533 0.365043 0.462657 10.20000 -1.50000 H4S' 2 0.255154 0.384594 0.514164 10.10000 -1.50000 AFIX 0 C4S 1 0.172070 0.458926 0.391830 10.20000 0.09503 0.05795 = 0.07029 0.00367 0.01713 0.01108 AFIX 3 H4S1 2 0.087789 0.458565 0.389282 10.20000 -1.50000 H4S2 2 0.179312 0.443332 0.334030 10.20000 -1.50000 H4S3 2 0.204774 0.512654 0.406884 10.20000 -1.50000 AFIX 0 C4S' 1 0.346617 0.432195 0.454620 10.10000 0.09499 0.06290 = 0.06935 0.00249 0.02713 0.01639 AFIX 3 H4S4 2 0.326127 0.458633 0.396738 10.10000 -1.50000 H4S5 2 0.429854 0.414413 0.471410 10.10000 -1.50000 H4S6 2 0.336150 0.469728 0.499134 10.10000 -1.50000 AFIX 0 PART 2 O5S 4 0.206490 0.430166 0.394915 10.20000 0.09275 0.06162 = 0.07022 -0.00202 0.02451 0.01186 AFIX 3 H5S 2 0.241202 0.474463 0.399377 10.20000 -1.50000 AFIX 0 C5S 1 0.269101 0.368329 0.457291 10.20000 0.10247 0.07065 = 0.06928 0.00073 0.02620 0.01365 AFIX 3 H5S1 2 0.350970 0.362377 0.454962 10.20000 -1.50000 H5S2 2 0.229055 0.316368 0.447320 10.20000 -1.50000 H5S3 2 0.270662 0.388775 0.515617 10.20000 -1.50000 AFIX 0 PART 0 MOLE 4 PART 1 O6S 4 0.253582 0.144792 0.552391 10.25000 0.10850 0.07437 = 0.06277 -0.00877 0.02450 0.02976 AFIX 3 H6S 2 0.187880 0.133003 0.515333 10.25000 -1.50000 AFIX 0 C6S 1 0.340365 0.175989 0.510405 10.25000 0.11293 0.07802 = 0.06824 -0.00140 0.02254 0.02277 AFIX 3 H6S1 2 0.306048 0.224719 0.478610 10.25000 -1.50000 H6S2 2 0.347639 0.135404 0.467794 10.25000 -1.50000 H6S3 2 0.419439 0.187763 0.551497 10.25000 -1.50000 AFIX 0 PART 2 O7S 4 0.232942 0.124539 0.486323 10.25000 0.10920 0.08061 = 0.06907 0.00236 0.02312 0.02937 AFIX 3 H7S 2 0.231928 0.126680 0.433093 10.15000 -1.50000 H7S' 2 0.175705 0.148734 0.450698 10.10000 -1.50000 AFIX 0 C7S 1 0.141855 0.073186 0.504572 10.15000 0.11055 0.07974 = 0.06357 -0.00204 0.02837 0.03161 AFIX 3 H7S1 2 0.168904 0.017593 0.511110 10.15000 -1.50000 H7S2 2 0.073356 0.078506 0.451091 10.15000 -1.50000 H7S3 2 0.118376 0.088978 0.556510 10.15000 -1.50000 AFIX 0 C7S' 1 0.311694 0.191104 0.480704 10.10000 0.11157 0.07966 = 0.06876 -0.00405 0.02368 0.02458 AFIX 3 H7S4 2 0.304349 0.241805 0.448673 10.10000 -1.50000 H7S5 2 0.387912 0.165888 0.483504 10.10000 -1.50000 H7S6 2 0.308534 0.201010 0.540947 10.10000 -1.50000 AFIX 0 MOLE 4 PART 3 O8S 4 0.366838 0.201998 0.451277 10.20000 0.11227 0.07923 = 0.07159 -0.00368 0.02698 0.01964 AFIX 3 H8S 2 0.325141 0.215392 0.400144 10.20000 -1.50000 AFIX 0 C8S 1 0.310333 0.202201 0.522479 10.20000 0.10996 0.07990 = 0.06801 -0.00156 0.02463 0.02234 AFIX 3 H8S1 2 0.336286 0.246404 0.564429 10.20000 -1.50000 H8S2 2 0.324699 0.151483 0.554774 10.20000 -1.50000 H8S3 2 0.224990 0.207662 0.491131 10.20000 -1.50000 AFIX 0 MOLE 5 PART 4 O9S 4 0.326607 0.294044 0.491974 10.15000 0.11079 0.08259 = 0.07127 -0.00083 0.02524 0.01682 AFIX 3 H9S 2 0.330289 0.325084 0.451235 10.15000 -1.50000 AFIX 0 C9S 1 0.288286 0.214028 0.456521 10.15000 0.11145 0.08031 = 0.06899 -0.00139 0.02322 0.02173 AFIX 3 H9S1 2 0.345298 0.181282 0.500990 10.15000 -1.50000 H9S2 2 0.302872 0.207900 0.399126 10.15000 -1.50000 H9S3 2 0.206854 0.196780 0.451356 10.15000 -1.50000 AFIX 0 MOLE 8 PART 5 O10S 4 0.265979 0.277646 0.441729 10.05000 0.10893 0.07833 = 0.06786 -0.00243 0.02563 0.02000 AFIX 3 H10S 2 0.283864 0.248912 0.404182 10.05000 -1.50000 AFIX 0 C10S 1 0.301805 0.232511 0.525257 10.05000 0.11032 0.07867 = 0.06776 -0.00307 0.02517 0.02238 AFIX 3 H10A 2 0.311376 0.176775 0.510004 10.05000 -1.50000 H10B 2 0.238657 0.236224 0.553652 10.05000 -1.50000 H10C 2 0.376947 0.252052 0.566123 10.05000 -1.50000 AFIX 0 PART 6 O11S 4 0.188046 0.077370 0.548689 10.10000 0.10440 0.07850 = 0.05745 -0.00458 0.02433 0.02972 AFIX 3 H11S 2 0.164764 0.124730 0.548814 10.10000 -1.50000 AFIX 0 C11S 1 0.082393 0.026585 0.506714 10.10000 0.10058 0.07307 = 0.05105 -0.00681 0.03253 0.03138 AFIX 3 H11A 2 0.106263 -0.029277 0.518996 10.10000 -1.50000 H11B 2 0.053080 0.035026 0.442485 10.10000 -1.50000 H11C 2 0.018982 0.039319 0.532845 10.10000 -1.50000 PART 0 REM ##### AFIX 0 HKLF 5 REM mo_ROC1540_05 in P2(1)/c REM R1 = 0.0632 for 8139 Fo > 4sig(Fo) and 0.1135 for all 12667 data REM 649 parameters refined using 628 restraints END WGHT 0.0760 2.9269 REM Highest difference peak 0.828, deepest hole -1.331, 1-sigma level 0.111 Q1 1 0.7577 0.3651 0.2230 11.00000 0.05 0.83 Q2 1 0.8972 0.3824 0.2954 11.00000 0.05 0.80 Q3 1 0.8285 0.3919 0.2845 11.00000 0.05 0.77 Q4 1 0.7291 0.3869 0.1609 11.00000 0.05 0.77 Q5 1 0.7815 0.3859 0.1584 11.00000 0.05 0.76 Q6 1 0.8038 0.7068 0.2524 11.00000 0.05 0.66 Q7 1 0.8369 0.4428 0.2010 11.00000 0.05 0.65 Q8 1 0.8171 0.7098 0.3013 11.00000 0.05 0.64 Q9 1 0.3401 0.3633 0.4796 11.00000 0.05 0.59 Q10 1 0.3207 0.3437 0.4676 11.00000 0.05 0.55 Q11 1 0.0646 0.0017 0.5021 11.00000 0.05 0.54 Q12 1 0.2385 0.2220 0.4791 11.00000 0.05 0.52 Q13 1 0.8492 0.3739 0.2208 11.00000 0.05 0.49 Q14 1 0.7951 0.4511 0.2637 11.00000 0.05 0.49 Q15 1 0.1819 0.4544 0.4370 11.00000 0.05 0.48 Q16 1 0.3682 0.3042 0.5373 11.00000 0.05 0.47 Q17 1 0.3120 0.4433 0.4794 11.00000 0.05 0.47 Q18 1 0.8701 0.3709 0.2404 11.00000 0.05 0.46 Q19 1 0.2068 0.1070 0.4656 11.00000 0.05 0.46 Q20 1 0.2024 0.3846 0.4245 11.00000 0.05 0.44 ; _shelx_res_checksum 86954 _shelx_hkl_file ; 2 0 0 509.527 19.1889 1 2 0 0 413.160 15.5673 2 3 0 0 38.2306 2.00582 2 3 0 0 47.8558 2.37510 1 4 0 0 50.2835 2.92843 1 4 0 0 39.2688 2.14498 2 5 0 0 705.123 30.6268 1 5 0 0 556.327 30.1016 2 6 0 0 15.4510 2.40058 1 6 0 0 12.9708 2.25451 2 7 0 0 146.680 9.12187 2 7 0 0 161.780 8.30652 1 8 0 0 83.8043 5.26672 1 8 0 0 70.2083 4.78113 2 9 0 0 41.7404 3.76478 1 9 0 0 28.4535 3.29881 2 10 0 0 2.88956 2.37628 2 10 0 0 2.15061 2.37413 1 11 0 0 1.12970 2.56495 2 11 0 0 10.1561 2.80336 1 12 0 0 5.95290 2.98151 1 12 0 0 2.71656 2.80162 2 13 0 0 94.6793 9.12530 1 13 0 0 81.6232 8.62675 2 0 1 0 0.18650 0.14602 1 0 1 0 -0.1669 0.12307 2 1 1 0 1207.02 45.3958 1 1 1 0 2378.76 88.7206 -2 1 1 0 2378.76 88.7206 1 1 1 0 979.051 41.9789 2 2 1 0 55.7865 1.66683 1 2 1 0 44.8050 1.56389 2 3 1 0 67.2777 2.31338 1 3 1 0 58.1447 1.90786 2 4 1 0 1.38488 0.74166 2 4 1 0 0.93683 0.75666 1 5 1 0 1.54333 0.94657 1 5 1 0 0.44048 0.88246 2 6 1 0 304.207 11.0019 2 6 1 0 371.388 13.2173 1 7 1 0 9.63058 1.47615 1 7 1 0 7.80570 1.44587 2 8 1 0 21.5591 2.00117 1 8 1 0 15.2608 1.82171 2 9 1 0 36.7376 2.55049 1 9 1 0 30.9659 2.59755 2 10 1 0 13.5262 2.29241 1 10 1 0 11.0778 1.91394 2 -10 2 1 19.9478 5.61121 -2 10 1 0 19.9478 5.61121 1 11 1 0 6.87581 1.97947 2 11 1 0 7.95321 2.27046 1 -11 2 1 26.7670 6.31663 -2 11 1 0 26.7670 6.31663 1 12 1 0 41.1763 3.21162 2 12 1 0 56.5186 4.55471 1 -12 2 1 82.9187 13.3284 -2 12 1 0 82.9187 13.3284 1 13 1 0 1.74219 2.42382 2 13 1 0 -1.0167 2.94717 1 0 2 0 173.681 6.90554 1 0 2 0 139.204 5.56497 2 1 2 0 16.5311 0.74841 1 1 2 0 13.1136 0.61538 2 2 2 0 99.2555 2.86540 1 2 2 0 82.8388 2.45303 2 3 2 0 93.1345 2.81634 1 3 2 0 82.2250 2.53381 2 4 2 0 91.5069 3.30544 2 4 2 0 114.395 4.00031 1 5 2 0 0.23166 0.90614 1 5 2 0 0.34006 0.88504 2 6 2 0 14.3925 1.36926 2 6 2 0 20.3433 1.51447 1 7 2 0 16.6951 1.75090 2 7 2 0 21.5624 1.84715 1 8 2 0 21.0676 2.04297 1 8 2 0 17.5488 1.94170 2 9 2 0 1.72094 1.55701 2 9 2 0 -0.3311 1.54608 1 10 2 0 1.63224 1.89462 1 10 2 0 -1.6648 1.95100 2 -10 3 1 5.25233 5.13158 -2 10 2 0 5.25233 5.13158 1 11 2 0 2.69589 1.80193 2 11 2 0 0.74417 2.55661 1 -11 3 1 -1.7830 6.86727 -2 11 2 0 -1.7830 6.86727 1 12 2 0 0.81427 2.61830 1 -12 3 1 23.7381 7.29876 -2 12 2 0 23.7381 7.29876 1 12 2 0 -3.3062 2.14438 2 13 2 0 2.68435 2.45167 2 -13 3 1 2.24797 7.84856 -2 13 2 0 2.24797 7.84856 1 13 2 0 1.91398 4.08551 1 0 3 0 0.30234 0.70749 1 0 3 0 0.53978 0.68810 2 1 3 0 664.130 15.9136 1 1 3 0 519.175 12.4873 2 2 3 0 67.7615 2.20453 1 2 3 0 51.3984 1.78570 2 3 3 0 38.7673 1.68848 1 3 3 0 32.7899 1.54615 2 4 3 0 307.634 10.6919 1 4 3 0 241.125 8.49242 2 5 3 0 284.126 9.22021 1 5 3 0 234.042 7.68887 2 6 3 0 11.4958 1.27580 1 6 3 0 8.54235 1.17005 2 7 3 0 22.0358 1.85897 2 7 3 0 31.1472 1.98260 1 8 3 0 1.38414 1.38499 1 8 3 0 1.56644 1.30728 2 9 3 0 83.5604 4.87263 1 9 3 0 79.4147 4.13124 2 -9 4 1 101.348 10.2049 -2 9 3 0 101.348 10.2049 1 10 3 0 30.3347 3.43879 1 -10 4 1 61.8689 6.26322 -2 10 3 0 61.8689 6.26322 1 10 3 0 22.0601 2.87956 2 11 3 0 63.6472 5.19465 1 11 3 0 61.2980 4.76534 2 -11 4 1 93.4696 9.59772 -2 11 3 0 93.4696 9.59772 1 12 3 0 44.1174 4.58152 1 -12 4 1 35.2293 7.82506 -2 12 3 0 35.2293 7.82506 1 12 3 0 32.5328 3.39441 2 -13 4 1 -13.026 7.37134 -2 13 3 0 -13.026 7.37134 1 13 3 0 -1.6479 2.52787 1 13 3 0 -1.7216 2.27076 2 0 4 0 1413.41 55.0566 2 0 4 0 1696.73 66.0335 1 1 4 0 47.0016 1.47912 1 1 4 0 33.7589 1.03391 2 2 4 0 310.281 8.44754 2 2 4 0 373.333 11.6695 1 3 4 0 434.007 14.7307 1 3 4 0 341.194 11.6972 2 4 4 0 43.2561 2.11875 1 4 4 0 37.2450 1.94606 2 5 4 0 524.405 18.0187 1 5 4 0 427.428 14.7915 2 6 4 0 39.4893 2.05822 2 6 4 0 53.6890 2.48940 1 7 4 0 36.7344 2.13162 1 7 4 0 29.2052 1.89527 2 8 4 0 103.698 4.66600 1 8 4 0 92.4063 4.36698 2 9 4 0 15.2974 2.38661 2 9 4 0 16.8402 2.38146 1 -9 5 1 54.2273 7.16683 -2 9 4 0 54.2273 7.16683 1 10 4 0 131.813 9.16584 1 10 4 0 121.632 8.48644 2 -10 5 1 265.860 17.9926 -2 10 4 0 265.860 17.9926 1 -11 5 1 61.8093 8.07222 -2 11 4 0 61.8093 8.07222 1 11 4 0 42.6431 4.84130 2 11 4 0 53.5944 5.55511 1 12 4 0 12.4304 3.58807 2 12 4 0 7.62324 3.15569 1 -12 5 1 31.4560 7.50951 -2 12 4 0 31.4560 7.50951 1 13 4 0 25.2278 3.48602 2 -13 5 1 37.5598 9.32940 -2 13 4 0 37.5598 9.32940 1 13 4 0 32.1440 4.21160 1 0 5 0 -0.1289 0.89219 2 0 5 0 0.19363 0.89318 1 1 5 0 37.7669 1.22012 2 1 5 0 40.3200 1.28748 1 2 5 0 96.3715 3.30993 2 2 5 0 115.627 3.58079 1 3 5 0 0.99142 0.73720 2 3 5 0 1.51465 0.79139 1 4 5 0 109.667 4.23218 1 4 5 0 96.9304 3.77262 2 5 5 0 43.4048 2.25458 1 5 5 0 36.0625 2.04594 2 6 5 0 32.4085 2.02313 2 6 5 0 39.3842 2.09429 1 7 5 0 110.396 4.26716 1 7 5 0 86.8132 3.58488 2 8 5 0 4.05555 1.29818 1 8 5 0 3.30827 1.37484 2 9 5 0 30.2274 3.26043 1 9 5 0 28.5388 2.82382 2 -9 6 1 41.4190 5.23319 -2 9 5 0 41.4190 5.23319 1 -10 6 1 163.762 12.8758 -2 10 5 0 163.762 12.8758 1 10 5 0 45.6529 4.64388 2 10 5 0 62.7340 5.81628 1 -11 6 1 119.566 10.9337 -2 11 5 0 119.566 10.9337 1 11 5 0 23.5908 4.01176 1 11 5 0 15.4562 3.39339 2 12 5 0 9.03309 3.22657 2 -12 6 1 15.5880 7.59025 -2 12 5 0 15.5880 7.59025 1 12 5 0 1.89560 3.17775 1 13 5 0 0.00590 2.59643 1 13 5 0 -0.8375 2.59003 2 -13 6 1 6.94847 12.2431 -2 13 5 0 6.94847 12.2431 1 0 6 0 119.153 7.39493 1 0 6 0 94.4069 6.02070 2 1 6 0 16.3057 0.92386 1 1 6 0 12.7016 1.00250 2 2 6 0 41.4151 1.80284 2 2 6 0 54.5275 2.08795 1 3 6 0 89.7967 3.46159 2 3 6 0 122.005 4.51465 1 4 6 0 4.00945 0.93760 2 4 6 0 7.68113 1.05220 1 5 6 0 44.8933 2.30635 2 5 6 0 60.0600 2.78843 1 6 6 0 31.7542 2.01248 2 6 6 0 39.5803 2.31801 1 7 6 0 20.7161 1.81062 2 7 6 0 25.4610 1.81454 1 8 6 0 18.1908 1.88767 2 8 6 0 23.3452 1.87419 1 9 6 0 0.13386 1.84325 1 9 6 0 10.5967 1.96344 2 10 6 0 7.62992 2.99634 1 10 6 0 6.40588 2.63371 2 -10 7 1 15.5611 6.42102 -2 10 6 0 15.5611 6.42102 1 11 6 0 52.7760 5.54544 1 -11 7 1 65.7542 8.61064 -2 11 6 0 65.7542 8.61064 1 11 6 0 33.0658 4.29878 2 -12 7 1 -1.4818 7.60607 -2 12 6 0 -1.4818 7.60607 1 12 6 0 -2.2878 2.58146 2 12 6 0 0.04195 3.12520 1 13 6 0 13.7965 3.34984 1 13 6 0 5.36887 2.77193 2 -13 7 1 12.3993 13.0711 -2 13 6 0 12.3993 13.0711 1 0 7 0 0.25859 0.75583 2 0 7 0 0.11054 1.61121 1 1 7 0 713.324 22.3341 1 1 7 0 575.959 20.0615 2 2 7 0 639.748 24.1695 1 2 7 0 544.745 17.0069 2 3 7 0 46.8921 2.12682 2 3 7 0 57.5780 2.43360 1 4 7 0 323.932 11.3207 1 4 7 0 254.815 9.08246 2 5 7 0 118.749 4.68968 1 5 7 0 93.7794 3.89346 2 6 7 0 50.9111 2.65894 1 6 7 0 43.2680 2.43049 2 7 7 0 108.360 4.60079 1 7 7 0 87.2084 3.98795 2 8 7 0 13.4966 1.70260 2 8 7 0 14.9214 1.80571 1 9 7 0 19.0700 2.59100 1 9 7 0 17.0547 2.88242 2 10 7 0 75.8527 6.41819 1 10 7 0 52.0329 4.94060 2 -10 8 1 98.8101 9.62522 -2 10 7 0 98.8101 9.62522 1 11 7 0 9.08274 3.32208 1 -11 8 1 33.6890 7.51570 -2 11 7 0 33.6890 7.51570 1 11 7 0 13.3162 3.22621 2 -12 8 1 56.8801 12.9069 -2 12 7 0 56.8801 12.9069 1 12 7 0 49.2602 5.25039 2 12 7 0 61.9219 5.46593 1 -13 8 1 -6.4309 13.2003 -2 13 7 0 -6.4309 13.2003 1 13 7 0 -3.1115 2.83671 2 13 7 0 4.41640 3.19981 1 0 8 0 129.541 6.27725 2 0 8 0 133.313 8.41434 1 1 8 0 -0.0173 0.81071 2 1 8 0 0.98704 0.63005 1 2 8 0 863.800 32.6540 1 2 8 0 763.182 26.0898 2 3 8 0 94.2490 3.68131 2 3 8 0 118.079 4.99947 1 4 8 0 18.3106 1.37760 1 4 8 0 13.0699 1.16262 2 5 8 0 151.315 5.79429 2 5 8 0 190.155 7.02534 1 6 8 0 14.6824 1.49789 2 6 8 0 17.3275 1.56830 1 7 8 0 61.1839 3.17546 2 7 8 0 71.5275 3.47250 1 8 8 0 0.92989 1.68075 1 8 8 0 4.65048 1.81832 2 9 8 0 3.02810 2.07373 2 9 8 0 4.07491 2.00536 1 10 8 0 22.0423 2.91484 1 10 8 0 18.3802 3.15368 2 -11 9 1 64.0710 13.3386 -2 11 8 0 64.0710 13.3386 1 11 8 0 45.0247 4.74927 2 11 8 0 54.8107 4.85988 1 12 8 0 -0.1857 2.56915 1 -12 9 1 17.7133 11.6849 -2 12 8 0 17.7133 11.6849 1 12 8 0 4.87046 2.41989 2 0 9 0 1.53983 1.72868 1 0 9 0 -0.6829 0.86526 2 1 9 0 60.6058 2.36041 1 1 9 0 49.9398 2.36527 2 2 9 0 0.75539 0.79891 1 2 9 0 -1.5187 0.67044 2 3 9 0 67.7915 3.62717 2 3 9 0 79.1839 3.72904 1 4 9 0 11.3513 1.38958 1 4 9 0 10.3954 1.10669 2 5 9 0 34.7935 2.06228 1 5 9 0 31.6858 1.91701 2 6 9 0 -0.4455 0.90422 2 6 9 0 1.81280 1.04339 1 7 9 0 -0.3152 1.39391 1 7 9 0 0.69699 1.63638 2 8 9 0 39.0780 3.73701 1 8 9 0 32.7197 3.39282 2 9 9 0 1.84037 1.96965 1 9 9 0 6.53852 2.16991 2 10 9 0 5.49323 2.22325 1 10 9 0 9.14314 2.67767 2 11 9 0 6.49471 2.70256 2 11 9 0 4.10785 2.44448 1 12 9 0 -0.1608 2.51472 1 12 9 0 3.21368 2.98463 2 0 10 0 165.881 10.4237 1 0 10 0 134.633 6.65560 2 1 10 0 15.6295 1.30025 2 1 10 0 20.0539 1.18368 1 2 10 0 63.6465 3.09935 1 2 10 0 48.5696 2.24281 2 3 10 0 76.9114 3.74845 2 3 10 0 103.981 4.69353 1 4 10 0 -2.2033 0.90054 2 4 10 0 0.85056 1.01509 1 5 10 0 52.8938 3.10937 1 5 10 0 37.4817 2.19110 2 6 10 0 49.2774 2.67852 2 6 10 0 65.7387 3.74362 1 7 10 0 11.8400 2.11231 2 7 10 0 5.98532 2.02938 1 8 10 0 14.1327 2.65833 2 8 10 0 16.5222 2.83422 1 9 10 0 3.49185 2.02028 2 9 10 0 0.68947 1.89848 1 10 10 0 7.95978 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16 5.18110 3.47883 2 0 7 16 21.0408 7.85092 -2 -1 8 16 21.0408 7.85092 1 0 8 16 19.2377 6.35149 2 1 7 16 10.4457 7.30031 -2 0 8 16 10.4457 7.30031 1 0 8 16 17.7689 6.71173 1 2 7 16 60.9201 9.35871 -2 1 8 16 60.9201 9.35871 1 1 8 16 27.3908 7.46147 1 1 8 16 12.0453 6.04959 2 2 8 16 5.94667 3.76569 1 2 8 16 -6.9331 4.95495 2 -8 9 16 -4.6196 7.70613 -2 -8 9 16 -4.6196 7.70613 1 -8 9 16 -3.2697 4.91546 2 -8 9 16 -2.1345 3.41877 1 -7 9 16 5.92731 4.63634 2 -7 9 16 -4.0477 8.47895 -2 -7 9 16 -4.0477 8.47895 1 -6 9 16 -0.9760 5.02993 2 -6 9 16 -4.7062 5.58717 1 -5 9 16 2.18629 3.40861 2 -5 9 16 -1.2510 3.65981 1 -4 9 16 -2.7432 3.70929 1 -4 9 16 6.18045 3.56192 2 -3 9 16 -2.2899 3.21784 1 -3 9 16 -1.3700 4.48661 2 -2 9 16 2.24323 3.41420 1 -2 9 16 -0.2656 4.93828 2 -1 9 16 4.26040 3.39367 2 0 8 16 15.1115 7.31767 -2 -1 9 16 15.1115 7.31767 1 -1 9 16 -1.6939 5.30390 1 0 9 16 -7.1391 5.01915 2 1 8 16 24.3061 7.53837 -2 0 9 16 24.3061 7.53837 1 0 9 16 16.7724 6.74335 1 1 9 16 5.41307 5.58128 2 2 8 16 -7.9585 6.04221 -2 1 9 16 -7.9585 6.04221 1 1 9 16 4.60320 6.08831 1 -8 10 16 15.5331 8.42469 -2 -8 10 16 15.5331 8.42469 1 -8 10 16 -1.5944 4.84571 2 -7 10 16 -5.5462 3.19400 2 -7 10 16 18.0335 9.73337 -2 -7 10 16 18.0335 9.73337 1 -6 10 16 3.61722 6.11359 1 -6 10 16 5.46105 5.59473 2 -5 10 16 11.5734 4.21339 1 -5 10 16 -1.2356 3.45782 2 -4 10 16 15.5935 4.57934 1 -4 10 16 9.52171 3.89491 2 -3 10 16 -10.640 4.53721 1 -3 10 16 -2.6680 4.89749 2 -2 10 16 9.01958 3.69363 1 -2 10 16 5.29852 5.24979 2 -1 10 16 0.95143 3.16723 2 -1 10 16 9.53898 6.07683 1 0 10 16 10.4469 6.49673 2 1 9 16 -3.8260 5.54396 -2 0 10 16 -3.8260 5.54396 1 0 10 16 3.60634 6.21557 1 -6 11 16 -6.2795 5.19000 2 -6 11 16 0.55351 6.19901 1 -5 11 16 16.2412 4.84283 1 -5 11 16 6.18869 4.02856 2 -4 11 16 15.5735 4.39022 2 -4 11 16 10.0965 4.57016 1 -3 11 16 9.64256 6.22128 1 -3 11 16 10.5681 5.89283 2 -2 11 16 -2.9412 3.10975 1 -2 11 16 1.14450 5.24696 2 -1 11 16 4.57199 3.26149 2 -1 11 16 8.94437 6.44935 1 -4 12 16 16.8504 6.49707 2 -4 12 16 20.0697 7.25338 1 -10 0 17 -4.3955 3.97310 2 -10 0 17 -1.3677 4.36873 1 -9 0 17 1.41787 4.04565 2 -9 0 17 3.60342 4.42390 1 -8 0 17 1.66700 3.84664 1 -8 0 17 -0.8978 3.78753 2 -7 0 17 0.80678 3.37062 2 -7 0 17 6.65520 3.96319 1 -6 0 17 0.33826 3.06418 2 -6 0 17 -3.1669 2.79725 1 -5 0 17 2.99416 3.11390 2 -3 0 17 -3.1124 4.30956 1 -2 0 17 1.26057 4.70279 2 -2 0 17 -4.8263 4.41748 1 -1 0 17 -4.4021 4.30134 1 -1 0 17 -3.2692 4.66505 2 0 0 17 17.6832 5.92107 1 0 0 17 1.09836 4.93826 2 1 0 17 1.51391 4.62632 2 2 0 17 -9.1562 4.56146 2 -10 1 17 0.05570 3.04478 2 -10 1 17 0.01502 3.21929 1 -9 1 17 -0.9409 2.90610 2 -9 1 17 2.87673 3.01565 1 -8 1 17 1.40128 2.75348 2 -8 1 17 -0.6843 2.64757 1 -7 1 17 -2.6962 3.20008 1 -7 1 17 1.02267 2.51068 2 -6 1 17 17.4454 4.38723 1 -6 1 17 6.74915 3.97818 2 -5 1 17 1.95221 3.07940 1 -5 1 17 0.36616 3.11150 2 -4 1 17 -1.7935 2.65859 2 -4 1 17 5.58141 2.61843 1 -3 1 17 1.38547 1.81390 2 -3 1 17 13.5047 5.83404 1 -2 1 17 0.53781 3.36465 1 -2 1 17 -0.2569 3.25890 2 -1 1 17 9.25130 3.89970 2 -1 1 17 8.85950 5.43139 1 0 1 17 10.3984 3.84338 2 0 1 17 21.7112 6.16556 1 1 1 17 7.84645 5.08484 2 1 1 17 -3.3274 4.43202 1 2 1 17 -0.1887 4.73276 2 3 1 17 2.09400 8.12319 1 3 1 17 0.96934 4.84696 2 -10 2 17 5.98214 3.49791 2 -10 2 17 1.36878 3.29592 1 -9 2 17 -0.2291 2.93525 2 -9 2 17 -0.1379 3.00709 1 -8 2 17 4.74829 4.56277 1 -8 2 17 9.49171 3.15559 2 -7 2 17 6.69038 4.14916 1 -7 2 17 1.85279 4.15475 2 -6 2 17 0.94031 3.45327 2 -6 2 17 4.54945 3.51189 1 -5 2 17 7.65921 3.69428 2 -5 2 17 21.0784 4.36237 1 -4 2 17 4.65623 1.95851 1 -4 2 17 10.0362 3.18468 2 -3 2 17 15.4193 5.93119 1 -2 2 17 32.0418 7.23642 2 -2 2 17 43.9359 7.88646 1 -1 2 17 -0.4652 3.29550 1 -1 2 17 11.8924 5.83543 2 0 2 17 3.79139 5.61859 2 0 2 17 17.6411 4.04836 1 1 2 17 46.3074 5.49534 1 1 2 17 16.7427 6.06887 2 2 2 17 6.58977 3.88237 1 2 2 17 3.77359 5.28130 2 -10 3 17 -3.6611 2.90993 2 -10 3 17 0.57069 3.34025 1 -9 3 17 1.71247 5.04450 1 -9 3 17 -3.3043 2.82365 2 -8 3 17 2.64094 4.97098 2 -8 3 17 7.40805 4.84968 1 -7 3 17 -1.3829 3.78095 1 -7 3 17 -0.1249 4.23332 2 -6 3 17 7.07316 4.31044 2 -6 3 17 7.32405 3.47277 1 -5 3 17 17.9197 6.19671 1 -5 3 17 7.34291 3.96161 2 -4 3 17 -1.3656 2.67305 2 -4 3 17 18.9870 6.76525 1 -3 3 17 31.3866 4.54127 1 -2 3 17 3.48445 4.89226 2 -2 3 17 2.73297 3.30483 1 -1 3 17 12.7115 3.67296 1 -1 3 17 1.51327 4.97786 2 0 3 17 12.4111 3.85053 1 0 3 17 5.68189 5.32360 2 1 3 17 2.93287 3.78092 1 1 3 17 -1.4618 4.65191 2 2 3 17 3.10956 4.83730 2 2 3 17 18.3232 4.46410 1 -10 4 17 4.58075 3.40669 1 -10 4 17 0.56620 3.29579 2 -9 4 17 -8.1292 4.99952 2 -9 4 17 -3.4472 4.59275 1 -8 4 17 2.27520 4.58841 1 -8 4 17 -11.976 4.35640 2 -7 4 17 -1.6152 3.31677 2 -7 4 17 3.97392 3.34694 1 -6 4 17 0.48168 2.65638 1 -6 4 17 -4.7955 2.95532 2 -5 4 17 -0.5817 2.53800 2 -5 4 17 6.87532 5.32425 1 -4 4 17 -0.0187 3.28397 1 -4 4 17 1.23477 3.39724 2 -3 4 17 3.68594 3.33425 1 -3 4 17 -3.5776 3.97989 2 -2 4 17 1.37536 3.39471 1 -2 4 17 3.97615 3.21927 2 -1 4 17 -1.9771 3.07317 2 -1 4 17 -5.3182 2.98888 1 0 4 17 15.7698 3.83615 2 0 4 17 11.2832 3.89783 1 1 4 17 4.39778 3.44149 2 1 4 17 5.79975 3.79544 1 2 4 17 0.50062 3.41384 2 2 4 17 5.64473 3.77700 1 -9 5 17 -4.2275 4.59387 1 -9 5 17 -7.7651 5.17013 2 -8 5 17 1.01553 3.63243 2 -8 5 17 -0.8037 3.35626 1 -7 5 17 -6.9190 3.02999 2 -7 5 17 -6.6706 2.68085 1 -6 5 17 19.7487 3.64747 2 -6 5 17 19.4221 6.84460 1 -5 5 17 9.21859 5.60628 2 -5 5 17 10.2388 3.65432 1 -4 5 17 9.22468 3.34705 2 -4 5 17 11.9594 3.96812 1 -3 5 17 23.3868 4.35077 1 -3 5 17 16.9175 4.98213 2 -2 5 17 2.14606 3.53385 1 -2 5 17 6.51198 3.48525 2 -1 5 17 37.6931 7.58568 1 -1 5 17 35.7078 4.72737 2 0 5 17 11.6803 4.03161 1 0 5 17 19.7957 5.75579 2 1 5 17 -2.5325 4.80942 2 1 5 17 10.0032 4.10577 1 2 5 17 16.4354 4.19685 2 2 5 17 14.9110 4.51698 1 -9 6 17 13.2457 4.44460 1 -9 6 17 0.35530 3.86883 2 -8 6 17 6.78627 4.81668 1 -8 6 17 18.4751 9.34729 -2 -8 6 17 18.4751 9.34729 1 -8 6 17 -2.9781 5.02718 2 -7 6 17 -0.3687 2.58368 1 -7 6 17 -2.0236 3.35072 2 -6 6 17 -1.0796 2.68666 2 -6 6 17 -1.0077 5.70051 1 -5 6 17 17.2166 6.37180 2 -5 6 17 12.5641 3.99187 1 -4 6 17 11.4568 3.73236 2 -4 6 17 17.2854 4.45629 1 -3 6 17 -1.6593 4.33997 2 -3 6 17 4.43668 3.40997 1 -2 6 17 31.3443 4.71901 2 -2 6 17 38.5503 5.29790 1 -1 6 17 11.1216 5.31502 2 0 5 17 7.69431 8.01893 -2 -1 6 17 7.69431 8.01893 1 -1 6 17 -5.2533 4.79001 1 1 5 17 0.67414 8.05624 -2 0 6 17 0.67414 8.05624 1 0 6 17 5.48536 5.28176 2 0 6 17 16.6298 6.42272 1 1 6 17 20.6060 4.55048 1 1 6 17 9.59994 5.59282 2 -8 7 17 -7.9290 4.65647 2 -8 7 17 6.62709 8.26912 -2 -8 7 17 6.62709 8.26912 1 -8 7 17 -1.6902 3.47707 1 -7 7 17 0.66373 4.11091 2 -7 7 17 -20.824 7.04917 -2 -7 7 17 -20.824 7.04917 1 -6 7 17 3.95571 6.25214 1 -6 7 17 0.48924 5.30770 2 -5 7 17 8.92753 3.91722 1 -5 7 17 -3.9785 3.22602 2 -4 7 17 0.69514 3.48245 2 -4 7 17 1.83480 3.82114 1 -3 7 17 2.56810 3.48162 1 -3 7 17 14.6315 5.14303 2 -2 7 17 2.20648 3.40428 2 -2 7 17 4.15192 5.55989 1 -1 7 17 -6.0855 5.04266 1 0 6 17 1.42189 7.98820 -2 -1 7 17 1.42189 7.98820 1 -1 7 17 5.29244 5.16646 2 0 7 17 12.8460 5.81856 2 1 6 17 14.2804 8.07242 -2 0 7 17 14.2804 8.07242 1 0 7 17 12.8749 6.43954 1 1 7 17 2.07926 3.58852 1 1 7 17 -9.6545 4.49374 2 -8 8 17 -1.6475 4.52130 2 -8 8 17 -17.895 7.91670 -2 -8 8 17 -17.895 7.91670 1 -7 8 17 6.72908 8.67283 -2 -7 8 17 6.72908 8.67283 1 -7 8 17 -2.6133 3.47396 2 -6 8 17 -3.1811 5.09581 2 -6 8 17 2.00510 5.87070 1 -5 8 17 -3.8974 3.53059 1 -5 8 17 -0.0404 3.48603 2 -4 8 17 3.70532 3.50033 2 -4 8 17 6.91679 4.19901 1 -3 8 17 -2.0791 3.37134 1 -3 8 17 0.70878 4.94775 2 -2 8 17 8.71707 3.70340 2 -2 8 17 15.9815 6.30162 1 0 7 17 14.0519 6.95500 -2 -1 8 17 14.0519 6.95500 1 -1 8 17 -0.6039 5.35985 1 -1 8 17 0.03917 4.80475 2 0 8 17 6.03774 5.61011 2 1 7 17 17.0564 7.08961 -2 0 8 17 17.0564 7.08961 1 0 8 17 6.19180 6.15216 1 -7 9 17 24.1625 9.73977 -2 -7 9 17 24.1625 9.73977 1 -6 9 17 20.5050 7.61282 1 -6 9 17 14.0189 6.24486 2 -5 9 17 7.96191 3.81747 2 -5 9 17 11.5876 4.46889 1 -4 9 17 3.80682 3.81107 2 -4 9 17 9.14895 4.43054 1 -3 9 17 21.5903 6.83776 1 -3 9 17 29.8023 6.79647 2 -2 9 17 -6.8677 5.35636 1 -2 9 17 8.45275 5.58787 2 -1 9 17 27.4857 4.69153 2 -1 9 17 27.5742 7.25173 1 -5 10 17 9.86072 4.47783 1 -5 10 17 6.66124 4.08241 2 -4 10 17 4.12057 4.24744 1 -4 10 17 5.82933 3.97973 2 -3 10 17 -2.4477 5.19046 2 -3 10 17 -1.5574 5.89317 1 -2 10 17 9.21815 3.87026 1 -2 10 17 11.0980 5.79590 2 -9 0 18 2.57497 4.34227 2 -9 0 18 7.42166 4.49035 1 -8 0 18 -0.3527 3.56350 1 -8 0 18 -0.5089 3.73765 2 -7 0 18 10.8192 4.38755 2 -7 0 18 6.37547 3.82170 1 -6 0 18 -1.6976 2.89701 1 -6 0 18 2.43183 3.49823 2 -5 0 18 8.74445 3.49732 2 -4 0 18 3.43015 1.79663 2 -2 0 18 12.4506 5.76891 2 -1 0 18 -1.2680 4.65775 2 0 0 18 18.9543 8.71722 2 -9 1 18 2.54128 3.01807 1 -9 1 18 1.61977 3.10864 2 -8 1 18 6.18361 2.90872 1 -8 1 18 3.21528 2.94558 2 -7 1 18 0.57758 2.28095 1 -7 1 18 1.15707 2.49429 2 -6 1 18 1.06396 2.27591 2 -6 1 18 8.06087 3.77496 1 -5 1 18 3.76513 2.07181 1 -5 1 18 2.43011 2.83847 2 -3 1 18 18.0372 5.99406 1 -2 1 18 1.63300 5.03317 2 -2 1 18 -1.7358 4.47326 1 -1 1 18 4.90567 5.38482 2 -1 1 18 9.74277 5.42738 1 0 1 18 10.7686 7.99028 1 0 1 18 9.22074 5.51632 2 1 1 18 7.07960 5.60198 2 -9 2 18 -4.6726 2.68898 1 -9 2 18 -1.1376 2.99053 2 -8 2 18 -0.3943 2.74847 2 -8 2 18 3.20391 2.89216 1 -7 2 18 1.13910 3.83700 1 -7 2 18 -1.8579 4.04725 2 -6 2 18 -2.1663 2.25613 1 -6 2 18 -0.7467 3.59516 2 -5 2 18 -1.4904 2.08367 2 -3 2 18 2.56896 5.01689 1 -2 2 18 4.81307 5.14918 2 -2 2 18 1.14508 4.83971 1 -1 2 18 -5.7033 4.57417 2 -1 2 18 -6.5009 4.46265 1 0 2 18 -1.4678 5.05658 1 0 2 18 -2.2840 4.78639 2 1 2 18 8.63649 5.84511 1 1 2 18 -1.9548 4.90869 2 -9 3 18 6.81707 3.40018 2 -9 3 18 8.02137 3.39064 1 -8 3 18 4.55129 4.61413 1 -8 3 18 3.33720 5.00634 2 -7 3 18 -4.7520 3.10525 1 -7 3 18 2.54697 4.42436 2 -6 3 18 4.70267 3.67128 2 -6 3 18 -0.5009 3.74257 1 -3 3 18 15.8759 6.30266 1 -2 3 18 -1.4788 4.83443 2 -2 3 18 13.2746 5.90386 1 -1 3 18 20.6391 6.58361 1 -1 3 18 3.33109 5.19124 2 0 3 18 6.13532 5.30863 2 0 3 18 5.75058 5.63681 1 1 3 18 -7.4655 4.90613 2 1 3 18 -3.5716 4.89945 1 -8 4 18 1.27772 5.11729 2 -8 4 18 2.15358 4.49267 1 -7 4 18 -3.1560 4.13701 2 -3 4 18 17.2428 6.51905 1 -2 4 18 6.55822 5.83617 1 -2 4 18 18.2809 6.22273 2 -1 4 18 5.62728 5.58695 2 -1 4 18 11.0992 5.61007 1 0 4 18 12.1904 4.20628 1 -8 5 18 -1.9975 3.01226 1 -8 5 18 -0.3373 4.91955 2 -7 5 18 -1.5392 3.57846 2 -6 5 18 -7.7176 7.32810 1 -5 5 18 15.2568 6.32866 1 -4 5 18 5.83442 5.98725 1 -3 5 18 9.92582 4.12570 1 -2 5 18 0.83315 3.45730 1 -2 5 18 2.25842 4.99341 2 -1 5 18 -3.5497 4.82666 1 0 5 18 7.13138 4.01421 1 -7 6 18 11.4501 8.05195 2 -7 6 18 -5.9511 5.56694 1 -6 6 18 -1.5613 5.31178 2 -6 6 18 -1.0941 6.00511 1 -5 6 18 1.44700 3.77507 1 -5 6 18 2.40329 5.86601 2 -4 6 18 -2.7493 5.38610 2 -4 6 18 -3.6342 3.67423 1 -3 6 18 -1.1262 3.30160 1 -2 6 18 -3.4759 6.85423 2 -2 6 18 7.24057 5.84195 1 -1 6 18 -1.9237 6.57069 2 -1 6 18 10.2794 5.92740 1 -7 7 18 5.33690 5.98057 2 -7 7 18 -9.1306 5.20226 1 -6 7 18 -1.0729 6.17153 1 -6 7 18 3.33697 5.78873 2 -5 7 18 -1.4122 3.90071 1 -5 7 18 8.33642 6.25514 2 -4 7 18 8.54154 3.86307 2 -4 7 18 24.6100 5.14507 1 -3 7 18 22.4966 6.61602 1 -3 7 18 13.3594 5.53109 2 -2 7 18 1.16065 5.89581 1 -2 7 18 5.92666 3.82277 2 -5 8 18 16.7156 4.53506 1 -5 8 18 15.8578 4.30602 2 -4 8 18 11.5707 4.05007 2 -4 8 18 10.6585 4.59468 1 -3 8 18 6.75180 5.79924 1 -3 8 18 -1.5835 4.86845 2 -7 0 19 1.48435 3.39600 1 -7 0 19 -0.5891 3.53075 2 -6 0 19 3.93458 3.32387 2 -6 0 19 1.94530 2.21517 1 -5 0 19 4.65047 2.65417 2 -7 1 19 2.14933 2.29795 1 -7 1 19 -0.8109 2.52197 2 -6 1 19 2.66020 1.94082 2 -2 1 19 0.41729 5.39015 2 -1 1 19 -0.1248 5.57165 2 -7 2 19 -2.2299 2.35403 1 -7 2 19 2.36034 2.57942 2 -2 2 19 20.7114 6.48139 1 -2 2 19 18.3468 6.61875 2 -2 3 19 12.7293 6.43430 2 -2 3 19 -2.6920 4.96061 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 91471 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Ru1 Ru 0.81039(4) 0.38559(3) 0.22789(3) 0.03892(19) Uani 1 1 d D . . . . N1 N 0.6325(4) 0.3736(2) 0.2469(3) 0.0307(11) Uani 1 1 d . . . . . N2 N 0.7569(4) 0.4923(2) 0.2510(3) 0.0337(11) Uani 1 1 d . . . . . N3 N 0.9488(4) 0.4639(3) 0.2256(3) 0.0378(12) Uani 1 1 d . . . . . O1 O 0.7495(3) 0.2541(2) 0.2125(3) 0.0367(9) Uani 1 1 d . . . . . O2 O 0.6067(3) 0.1666(2) 0.2136(3) 0.0431(10) Uani 1 1 d . . . . . O3 O 0.9535(3) 0.3119(2) 0.2033(3) 0.0420(10) Uani 1 1 d . . . . . O4 O 1.1328(4) 0.3141(3) 0.1818(4) 0.0727(17) Uani 1 1 d . . . . . C1 C 0.6496(5) 0.2349(3) 0.2205(4) 0.0357(14) Uani 1 1 d . . . . . C2 C 0.5786(5) 0.3030(3) 0.2427(4) 0.0360(14) Uani 1 1 d . . . . . C3 C 0.4697(5) 0.2958(3) 0.2585(4) 0.0415(15) Uani 1 1 d . . . . . H3 H 0.4326 0.2451 0.2554 0.050 Uiso 1 1 calc R U . . . C4 C 0.4159(5) 0.3628(3) 0.2787(4) 0.0408(14) Uani 1 1 d . . . . . H4 H 0.3412 0.3589 0.2899 0.049 Uiso 1 1 calc R U . . . C5 C 0.4719(5) 0.4363(3) 0.2826(4) 0.0387(14) Uani 1 1 d . . . . . H5 H 0.4354 0.4833 0.2959 0.046 Uiso 1 1 calc R U . . . C6 C 0.5811(5) 0.4406(3) 0.2671(4) 0.0313(13) Uani 1 1 d . . . . . C7 C 0.6551(5) 0.5100(3) 0.2699(4) 0.0340(13) Uani 1 1 d . . . . . C8 C 0.6559(5) 0.5916(3) 0.2887(4) 0.0390(14) Uani 1 1 d . . . . . H8 H 0.5954 0.6202 0.3042 0.047 Uiso 1 1 calc R U . . . C9 C 0.7621(5) 0.6235(3) 0.2804(4) 0.0395(14) Uani 1 1 d . . . . . H9 H 0.7873 0.6775 0.2890 0.047 Uiso 1 1 calc R U . . . C10 C 0.8239(5) 0.5598(3) 0.2568(4) 0.0347(13) Uani 1 1 d . . . . . C11 C 0.9353(5) 0.5434(3) 0.2412(4) 0.0374(14) Uani 1 1 d . . . . . C12 C 1.0267(6) 0.5962(3) 0.2404(5) 0.0478(17) Uani 1 1 d . . . . . H12 H 1.0193 0.6514 0.2513 0.057 Uiso 1 1 calc R U . . . C13 C 1.1270(6) 0.5681(4) 0.2238(6) 0.071(2) Uani 1 1 d . . . . . H13 H 1.1899 0.6037 0.2242 0.086 Uiso 1 1 calc R U . . . C14 C 1.1372(6) 0.4872(4) 0.2062(6) 0.074(3) Uani 1 1 d . . . . . H14 H 1.2050 0.4677 0.1920 0.089 Uiso 1 1 calc R U . . . C15 C 1.0469(5) 0.4363(3) 0.2099(5) 0.0496(18) Uani 1 1 d . . . . . C16 C 1.0465(5) 0.3470(4) 0.1970(5) 0.0511(18) Uani 1 1 d . . . . . N4 N 0.733(3) 0.3961(11) 0.0897(7) 0.044(3) Uani 0.6 1 d D U P A 1 C17 C 0.7036(11) 0.4681(6) 0.0475(7) 0.050(2) Uani 0.6 1 d D U P A 1 H17 H 0.7183 0.5156 0.0817 0.060 Uiso 0.6 1 calc R U P A 1 C18 C 0.6525(12) 0.4734(6) -0.0438(7) 0.055(3) Uani 0.6 1 d D U P A 1 H18 H 0.6269 0.5236 -0.0709 0.066 Uiso 0.6 1 calc R U P A 1 C19 C 0.6392(14) 0.4059(8) -0.0945(7) 0.056(3) Uani 0.6 1 d D U P A 1 H19 H 0.6067 0.4087 -0.1572 0.067 Uiso 0.6 1 calc R U P A 1 C20 C 0.6742(15) 0.3332(8) -0.0525(9) 0.052(3) Uani 0.6 1 d D U P A 1 H20 H 0.6608 0.2848 -0.0852 0.063 Uiso 0.6 1 calc R U P A 1 C21 C 0.729(2) 0.3331(8) 0.0388(9) 0.048(4) Uani 0.6 1 d D U P A 1 H21 H 0.7660 0.2852 0.0658 0.057 Uiso 0.6 1 calc R U P A 1 N4' N 0.734(5) 0.398(2) 0.0931(8) 0.044(4) Uani 0.4 1 d D U P A 2 C17' C 0.6451(15) 0.4518(10) 0.0572(9) 0.048(3) Uani 0.4 1 d D U P A 2 H17' H 0.6206 0.4875 0.0949 0.058 Uiso 0.4 1 calc R U P A 2 C18' C 0.5901(15) 0.4547(10) -0.0339(9) 0.052(3) Uani 0.4 1 d D U P A 2 H18' H 0.5375 0.4972 -0.0592 0.062 Uiso 0.4 1 calc R U P A 2 C19' C 0.6122(19) 0.3959(11) -0.0869(9) 0.052(4) Uani 0.4 1 d D U P A 2 H19' H 0.5679 0.3933 -0.1480 0.062 Uiso 0.4 1 calc R U P A 2 C20' C 0.701(2) 0.3401(12) -0.0497(12) 0.049(4) Uani 0.4 1 d D U P A 2 H20' H 0.7291 0.3048 -0.0858 0.059 Uiso 0.4 1 calc R U P A 2 C21' C 0.746(3) 0.3378(13) 0.0425(13) 0.045(4) Uani 0.4 1 d D U P A 2 H21' H 0.7869 0.2913 0.0699 0.054 Uiso 0.4 1 calc R U P A 2 N5 N 0.886(3) 0.3645(10) 0.3631(6) 0.044(3) Uani 0.75 1 d D U P A 1 C22 C 0.8785(12) 0.4126(7) 0.4285(7) 0.053(3) Uani 0.75 1 d D U P A 1 H22 H 0.8414 0.4632 0.4134 0.063 Uiso 0.75 1 calc R U P A 1 C23 C 0.9217(12) 0.3921(7) 0.5171(7) 0.058(3) Uani 0.75 1 d D U P A 1 H23 H 0.9133 0.4274 0.5617 0.070 Uiso 0.75 1 calc R U P A 1 C24 C 0.9780(16) 0.3185(8) 0.5395(6) 0.057(3) Uani 0.75 1 d D U P A 1 H24 H 1.0120 0.3032 0.5997 0.069 Uiso 0.75 1 calc R U P A 1 C25 C 0.9826(10) 0.2691(7) 0.4719(8) 0.057(3) Uani 0.75 1 d D U P A 1 H25 H 1.0160 0.2173 0.4852 0.068 Uiso 0.75 1 calc R U P A 1 C26 C 0.940(2) 0.2931(9) 0.3853(8) 0.052(6) Uani 0.75 1 d D . P A 1 H26 H 0.9480 0.2586 0.3399 0.063 Uiso 0.75 1 calc R U P A 1 N5' N 0.886(9) 0.362(3) 0.3631(11) 0.042(8) Uani 0.25 1 d D U P A 2 C22' C 0.901(4) 0.422(2) 0.422(2) 0.045(7) Uani 0.25 1 d D U P A 2 H22' H 0.8847 0.4751 0.4000 0.054 Uiso 0.25 1 calc R U P A 2 C23' C 0.941(4) 0.4102(18) 0.5123(19) 0.049(7) Uani 0.25 1 d D U P A 2 H23' H 0.9524 0.4540 0.5522 0.059 Uiso 0.25 1 calc R U P A 2 C24' C 0.962(5) 0.332(2) 0.5439(15) 0.051(7) Uani 0.25 1 d D U P A 2 H24' H 0.9758 0.3201 0.6047 0.061 Uiso 0.25 1 calc R U P A 2 C25' C 0.9639 0.2740(19) 0.484(2) 0.051(8) Uani 0.25 1 d D U P A 2 H25' H 0.9979 0.2234 0.5037 0.062 Uiso 0.25 1 calc R U P A 2 C26' C 0.917(6) 0.288(2) 0.3946(17) 0.031(12) Uani 0.25 1 d D U P A 2 H26' H 0.9052 0.2449 0.3542 0.037 Uiso 0.25 1 calc R U P A 2 O1S O 0.6608(9) 0.4321(6) 0.5951(6) 0.086(3) Uani 0.6 1 d D U P B -1 H1S H 0.6597 0.3997 0.6354 0.130 Uiso 0.6 1 d R U P B -1 C1S C 0.6154(16) 0.3893(9) 0.5130(9) 0.083(4) Uani 0.6 1 d D U P B -1 H1S1 H 0.5562 0.4246 0.4735 0.125 Uiso 0.6 1 d R U P B -1 H1S2 H 0.5771 0.3390 0.5206 0.125 Uiso 0.6 1 d R U P B -1 H1S3 H 0.6796 0.3784 0.4871 0.125 Uiso 0.6 1 d R U P B -1 O2S O 0.472(3) 0.2976(17) 0.4978(19) 0.092(6) Uani 0.2 1 d D U P C 2 H2S H 0.4070 0.2866 0.5075 0.139 Uiso 0.2 1 d R U P C 2 C2S C 0.513(5) 0.381(2) 0.515(3) 0.088(6) Uani 0.2 1 d D U P C 2 H2S1 H 0.5104 0.3933 0.5746 0.133 Uiso 0.2 1 d R U P C 2 H2S2 H 0.4555 0.4139 0.4715 0.133 Uiso 0.2 1 d R U P C 2 H2S3 H 0.5936 0.3913 0.5113 0.133 Uiso 0.2 1 d R U P C 2 O3S O 0.687(3) 0.503(2) 0.524(2) 0.105(6) Uani 0.2 1 d D U P D 3 H3S H 0.6302 0.5106 0.5450 0.158 Uiso 0.2 1 d R U P D 3 C3S C 0.609(5) 0.433(3) 0.518(4) 0.091(6) Uani 0.2 1 d D U P D 3 H3S1 H 0.6821 0.4194 0.5658 0.137 Uiso 0.2 1 d R U P D 3 H3S2 H 0.6198 0.4200 0.4608 0.137 Uiso 0.2 1 d R U P D 3 H3S3 H 0.5423 0.4018 0.5260 0.137 Uiso 0.2 1 d R U P D 3 O4S O 0.2329(19) 0.4065(11) 0.4638(13) 0.074(4) Uani 0.3 1 d D U P E 1 H4S H 0.1935 0.3650 0.4627 0.111 Uiso 0.2 1 d R U P E 1 H4S' H 0.2552 0.3846 0.5142 0.111 Uiso 0.1 1 d R U P E 1 C4S C 0.172(5) 0.459(2) 0.392(3) 0.076(6) Uani 0.2 1 d D U P E 1 H4S1 H 0.0878 0.4586 0.3893 0.114 Uiso 0.2 1 d R U P E 1 H4S2 H 0.1793 0.4433 0.3340 0.114 Uiso 0.2 1 d R U P E 1 H4S3 H 0.2048 0.5127 0.4069 0.114 Uiso 0.2 1 d R U P E 1 C4S' C 0.347(4) 0.432(5) 0.455(6) 0.075(6) Uani 0.1 1 d D U P E 1 H4S4 H 0.3261 0.4586 0.3967 0.113 Uiso 0.1 1 d R U P E 1 H4S5 H 0.4299 0.4144 0.4714 0.113 Uiso 0.1 1 d R U P E 1 H4S6 H 0.3361 0.4697 0.4991 0.113 Uiso 0.1 1 d R U P E 1 O5S O 0.206(3) 0.4302(17) 0.395(2) 0.075(5) Uani 0.2 1 d D U P F 2 H5S H 0.2412 0.4745 0.3994 0.112 Uiso 0.2 1 d R U P F 2 C5S C 0.269(5) 0.368(2) 0.457(3) 0.081(5) Uani 0.2 1 d D U P F 2 H5S1 H 0.3510 0.3624 0.4550 0.121 Uiso 0.2 1 d R U P F 2 H5S2 H 0.2291 0.3164 0.4473 0.121 Uiso 0.2 1 d R U P F 2 H5S3 H 0.2707 0.3888 0.5156 0.121 Uiso 0.2 1 d R U P F 2 O6S O 0.254(2) 0.1448(14) 0.5524(15) 0.082(4) Uani 0.25 1 d D U P G 1 H6S H 0.1879 0.1330 0.5153 0.123 Uiso 0.25 1 d R U P G 1 C6S C 0.340(3) 0.176(3) 0.510(3) 0.087(4) Uani 0.25 1 d D U P G 1 H6S1 H 0.3060 0.2247 0.4786 0.131 Uiso 0.25 1 d R U P G 1 H6S2 H 0.3476 0.1354 0.4678 0.131 Uiso 0.25 1 d R U P G 1 H6S3 H 0.4194 0.1878 0.5515 0.131 Uiso 0.25 1 d R U P G 1 O7S O 0.233(2) 0.1245(14) 0.4863(16) 0.087(4) Uani 0.25 1 d D U P H 2 H7S H 0.2319 0.1267 0.4331 0.131 Uiso 0.15 1 d R U P H 2 H7S' H 0.1757 0.1487 0.4507 0.131 Uiso 0.1 1 d R U P H 2 C7S C 0.142(4) 0.073(3) 0.505(4) 0.084(6) Uani 0.15 1 d D U P H 2 H7S1 H 0.1689 0.0176 0.5111 0.126 Uiso 0.15 1 d R U P H 2 H7S2 H 0.0734 0.0785 0.4511 0.126 Uiso 0.15 1 d R U P H 2 H7S3 H 0.1184 0.0890 0.5565 0.126 Uiso 0.15 1 d R U P H 2 C7S' C 0.312(10) 0.191(6) 0.481(8) 0.087(5) Uani 0.1 1 d D U P H 2 H7S4 H 0.3043 0.2418 0.4487 0.131 Uiso 0.1 1 d R U P H 2 H7S5 H 0.3879 0.1659 0.4835 0.131 Uiso 0.1 1 d R U P H 2 H7S6 H 0.3085 0.2010 0.5409 0.131 Uiso 0.1 1 d R U P H 2 O8S O 0.367(3) 0.2020(19) 0.451(2) 0.088(5) Uani 0.2 1 d D U P I 3 H8S H 0.3251 0.2154 0.4001 0.132 Uiso 0.2 1 d R U P I 3 C8S C 0.310(7) 0.202(3) 0.522(4) 0.086(5) Uani 0.2 1 d D U P I 3 H8S1 H 0.3363 0.2464 0.5644 0.130 Uiso 0.2 1 d R U P I 3 H8S2 H 0.3247 0.1515 0.5548 0.130 Uiso 0.2 1 d R U P I 3 H8S3 H 0.2250 0.2077 0.4911 0.130 Uiso 0.2 1 d R U P I 3 O9S O 0.327(4) 0.294(2) 0.492(3) 0.089(4) Uani 0.15 1 d D U P J 4 H9S H 0.3303 0.3251 0.4512 0.133 Uiso 0.15 1 d R U P J 4 C9S C 0.288(7) 0.214(3) 0.457(5) 0.088(5) Uani 0.15 1 d D U P J 4 H9S1 H 0.3453 0.1813 0.5010 0.132 Uiso 0.15 1 d R U P J 4 H9S2 H 0.3029 0.2079 0.3991 0.132 Uiso 0.15 1 d R U P J 4 H9S3 H 0.2069 0.1968 0.4514 0.132 Uiso 0.15 1 d R U P J 4 O10S O 0.266(12) 0.278(7) 0.442(7) 0.085(5) Uani 0.05 1 d D U P K 5 H10S H 0.2839 0.2489 0.4042 0.128 Uiso 0.05 1 d R U P K 5 C10S C 0.30(2) 0.233(10) 0.525(9) 0.086(5) Uani 0.05 1 d D U P K 5 H10A H 0.3114 0.1768 0.5100 0.129 Uiso 0.05 1 d R U P K 5 H10B H 0.2387 0.2362 0.5537 0.129 Uiso 0.05 1 d R U P K 5 H10C H 0.3769 0.2521 0.5661 0.129 Uiso 0.05 1 d R U P K 5 O11S O 0.188(5) 0.077(4) 0.549(3) 0.080(6) Uani 0.1 1 d D U P L 6 H11S H 0.1648 0.1247 0.5488 0.120 Uiso 0.1 1 d R U P L 6 C11S C 0.082(6) 0.027(4) 0.507(5) 0.073(8) Uani 0.1 1 d D U P L 6 H11A H 0.1063 -0.0293 0.5190 0.109 Uiso 0.1 1 d R U P L 6 H11B H 0.0531 0.0350 0.4425 0.109 Uiso 0.1 1 d R U P L 6 H11C H 0.0190 0.0393 0.5328 0.109 Uiso 0.1 1 d R U P L 6 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 Ru1 0.0373(3) 0.0283(3) 0.0408(3) -0.0036(2) -0.0037(2) 0.0046(2) N1 0.027(2) 0.026(2) 0.033(3) 0.0003(19) 0.001(2) 0.0002(18) N2 0.031(3) 0.026(2) 0.040(3) 0.000(2) 0.005(2) -0.0003(19) N3 0.027(3) 0.028(2) 0.051(3) -0.004(2) 0.001(2) -0.0009(19) O1 0.032(2) 0.0276(19) 0.047(2) -0.0027(17) 0.0066(18) -0.0030(17) O2 0.037(2) 0.027(2) 0.065(3) -0.0066(19) 0.013(2) -0.0055(17) O3 0.026(2) 0.029(2) 0.065(3) -0.0026(19) 0.0049(19) -0.0029(16) O4 0.033(3) 0.035(2) 0.150(5) -0.011(3) 0.027(3) 0.000(2) C1 0.034(3) 0.030(3) 0.036(3) 0.000(2) 0.000(3) 0.001(2) C2 0.034(3) 0.026(3) 0.040(3) -0.001(2) -0.001(3) 0.001(2) C3 0.032(3) 0.033(3) 0.055(4) -0.004(3) 0.007(3) -0.004(2) C4 0.032(3) 0.040(3) 0.048(4) -0.002(3) 0.010(3) -0.002(3) C5 0.036(3) 0.029(3) 0.046(4) -0.003(3) 0.005(3) 0.003(2) C6 0.030(3) 0.028(3) 0.031(3) 0.000(2) 0.001(2) 0.003(2) C7 0.028(3) 0.027(3) 0.040(3) 0.002(2) 0.000(3) 0.003(2) C8 0.036(3) 0.027(3) 0.048(4) 0.001(3) 0.003(3) 0.004(2) C9 0.041(3) 0.024(3) 0.047(4) 0.001(2) 0.002(3) 0.001(2) C10 0.035(3) 0.026(3) 0.039(3) 0.001(2) 0.004(3) -0.002(2) C11 0.032(3) 0.027(3) 0.046(4) 0.000(3) 0.002(3) -0.003(2) C12 0.039(4) 0.030(3) 0.070(5) -0.004(3) 0.009(3) -0.006(3) C13 0.031(4) 0.040(4) 0.135(8) -0.007(4) 0.013(4) -0.010(3) C14 0.029(4) 0.043(4) 0.150(8) -0.011(4) 0.026(4) -0.008(3) C15 0.027(3) 0.033(3) 0.081(5) -0.008(3) 0.005(3) -0.002(2) C16 0.027(3) 0.035(3) 0.084(5) -0.005(3) 0.005(3) 0.000(3) N4 0.046(5) 0.036(5) 0.042(5) -0.004(4) -0.001(5) -0.005(5) C17 0.053(5) 0.041(4) 0.048(5) -0.002(4) 0.002(4) -0.007(4) C18 0.059(5) 0.051(5) 0.047(5) 0.006(4) 0.004(5) -0.006(5) C19 0.058(6) 0.062(5) 0.045(5) 0.000(4) 0.011(5) -0.004(5) C20 0.056(7) 0.055(5) 0.044(5) -0.008(5) 0.011(5) -0.006(5) C21 0.050(7) 0.042(5) 0.045(6) -0.007(4) 0.006(5) -0.002(5) N4' 0.037(6) 0.053(8) 0.038(7) -0.003(6) 0.003(6) 0.016(6) C17' 0.042(6) 0.058(7) 0.039(6) -0.004(6) 0.003(5) 0.018(6) C18' 0.042(6) 0.064(7) 0.041(6) -0.002(6) 0.000(5) 0.016(6) C19' 0.041(7) 0.068(8) 0.039(7) -0.005(6) 0.003(5) 0.010(6) C20' 0.041(7) 0.064(8) 0.041(7) -0.007(6) 0.008(6) 0.011(6) C21' 0.037(7) 0.056(8) 0.040(7) -0.003(7) 0.010(6) 0.014(6) N5 0.043(5) 0.033(4) 0.040(4) -0.003(3) -0.010(4) 0.003(4) C22 0.058(6) 0.043(5) 0.045(5) -0.004(3) -0.003(4) 0.005(4) C23 0.069(6) 0.049(5) 0.044(4) -0.003(4) -0.001(4) -0.002(4) C24 0.066(6) 0.046(5) 0.046(5) 0.003(4) -0.005(4) -0.005(4) C25 0.067(6) 0.042(5) 0.047(6) 0.010(4) -0.004(5) 0.003(4) C26 0.055(13) 0.036(7) 0.056(8) 0.002(6) 0.001(8) 0.001(6) N5' 0.039(11) 0.037(11) 0.050(10) 0.004(8) 0.013(9) -0.006(9) C22' 0.043(9) 0.040(9) 0.052(10) 0.002(7) 0.013(7) -0.007(7) C23' 0.051(9) 0.041(9) 0.052(10) 0.004(6) 0.012(7) -0.007(7) C24' 0.054(10) 0.044(9) 0.052(10) 0.003(6) 0.012(7) -0.004(7) C25' 0.055(11) 0.044(10) 0.052(11) 0.004(8) 0.013(8) 0.001(8) C26' 0.035(17) 0.029(15) 0.033(15) 0.003(10) 0.016(11) -0.003(10) O1S 0.098(7) 0.093(7) 0.065(5) 0.007(5) 0.019(5) -0.005(5) C1S 0.083(8) 0.109(9) 0.051(6) 0.010(7) 0.010(6) -0.013(8) O2S 0.109(12) 0.095(10) 0.067(10) 0.004(10) 0.017(10) 0.015(11) C2S 0.098(11) 0.104(10) 0.055(10) 0.012(10) 0.011(10) -0.001(11) O3S 0.107(11) 0.126(12) 0.074(11) 0.011(11) 0.016(10) -0.001(10) C3S 0.096(9) 0.111(10) 0.056(9) 0.008(9) 0.008(9) 0.003(9) O4S 0.094(10) 0.063(9) 0.068(9) 0.006(8) 0.029(9) 0.021(8) C4S 0.095(12) 0.058(12) 0.070(10) 0.004(10) 0.017(11) 0.011(10) C4S' 0.095(11) 0.063(12) 0.069(11) 0.002(11) 0.027(11) 0.016(11) O5S 0.093(12) 0.062(11) 0.070(9) -0.002(9) 0.025(10) 0.012(9) C5S 0.102(10) 0.071(10) 0.069(9) 0.001(9) 0.026(9) 0.014(8) O6S 0.108(10) 0.074(8) 0.063(8) -0.009(8) 0.025(8) 0.030(7) C6S 0.113(10) 0.078(9) 0.068(9) -0.001(8) 0.023(8) 0.023(8) O7S 0.109(10) 0.081(8) 0.069(8) 0.002(8) 0.023(8) 0.029(7) C7S 0.111(12) 0.080(11) 0.064(11) -0.002(11) 0.028(10) 0.032(9) C7S' 0.112(10) 0.080(8) 0.069(9) -0.004(8) 0.024(8) 0.025(7) O8S 0.112(10) 0.079(9) 0.072(9) -0.004(8) 0.027(8) 0.020(8) C8S 0.110(10) 0.080(9) 0.068(8) -0.002(8) 0.025(8) 0.022(8) O9S 0.111(9) 0.083(8) 0.071(8) -0.001(8) 0.025(8) 0.017(8) C9S 0.111(10) 0.080(8) 0.069(9) -0.001(8) 0.023(9) 0.022(8) O10S 0.109(10) 0.078(9) 0.068(9) -0.002(8) 0.026(9) 0.020(8) C10S 0.110(10) 0.079(9) 0.068(9) -0.003(8) 0.025(9) 0.022(8) O11S 0.104(12) 0.078(11) 0.057(11) -0.005(11) 0.024(11) 0.030(10) C11S 0.101(15) 0.073(14) 0.051(14) -0.007(14) 0.033(14) 0.031(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 N2 Ru1 N4' 92.3(5) N2 Ru1 N5 91.4(5) N2 Ru1 N5' 92.2(14) N4' Ru1 N5' 175.1(18) N2 Ru1 N3 74.22(18) N4' Ru1 N3 90.8(18) N5 Ru1 N3 91.7(10) N5' Ru1 N3 92(3) N2 Ru1 N4 93.3(3) N5 Ru1 N4 175.0(6) N3 Ru1 N4 91.2(11) N2 Ru1 N1 71.83(17) N4' Ru1 N1 91.1(17) N5 Ru1 N1 88.5(10) N5' Ru1 N1 88(3) N3 Ru1 N1 146.05(17) N4 Ru1 N1 91.3(11) N2 Ru1 O3 147.42(17) N4' Ru1 O3 89.3(10) N5 Ru1 O3 88.5(8) N5' Ru1 O3 88(2) N3 Ru1 O3 73.21(16) N4 Ru1 O3 88.5(7) N1 Ru1 O3 140.70(14) N2 Ru1 O1 141.43(17) N4' Ru1 O1 87.9(13) N5 Ru1 O1 88.3(6) N5' Ru1 O1 87.3(17) N3 Ru1 O1 144.34(16) N4 Ru1 O1 87.0(7) N1 Ru1 O1 69.61(14) O3 Ru1 O1 71.14(14) C2 N1 C6 120.4(5) C2 N1 Ru1 121.9(4) C6 N1 Ru1 117.6(3) C7 N2 C10 109.6(4) C7 N2 Ru1 126.5(4) C10 N2 Ru1 123.7(4) C15 N3 C11 121.6(5) C15 N3 Ru1 120.3(4) C11 N3 Ru1 118.1(4) C1 O1 Ru1 120.1(3) C16 O3 Ru1 118.2(4) O2 C1 O1 126.3(5) O2 C1 C2 118.5(5) O1 C1 C2 115.2(5) N1 C2 C3 121.4(5) N1 C2 C1 113.1(5) C3 C2 C1 125.5(5) C4 C3 C2 119.3(5) C3 C4 C5 119.3(6) C6 C5 C4 119.5(5) N1 C6 C5 120.2(5) N1 C6 C7 111.4(5) C5 C6 C7 128.3(5) N2 C7 C8 108.2(5) N2 C7 C6 112.5(5) C8 C7 C6 139.3(6) C7 C8 C9 107.6(5) C8 C9 C10 106.4(5) N2 C10 C9 108.2(5) N2 C10 C11 111.7(5) C9 C10 C11 140.0(5) N3 C11 C12 118.8(5) N3 C11 C10 112.3(5) C12 C11 C10 128.9(5) C13 C12 C11 119.7(6) C12 C13 C14 120.3(6) C15 C14 C13 118.6(7) N3 C15 C14 120.9(6) N3 C15 C16 113.7(5) C14 C15 C16 125.4(6) O4 C16 O3 125.7(6) O4 C16 C15 119.8(6) O3 C16 C15 114.5(5) C21 N4 C17 116.6(10) C21 N4 Ru1 119.5(8) C17 N4 Ru1 123.0(9) N4 C17 C18 122.0(8) C19 C18 C17 119.5(9) C18 C19 C20 118.7(8) C19 C20 C21 118.4(9) N4 C21 C20 123.5(8) C21' N4' C17' 117.3(14) C21' N4' Ru1 117.4(11) C17' N4' Ru1 122.2(14) N4' C17' C18' 120.6(10) C19' C18' C17' 119.7(10) C18' C19' C20' 118.8(9) C19' C20' C21' 117.5(10) N4' C21' C20' 122.5(9) C22 N5 C26 118.0(7) C22 N5 Ru1 125.7(10) C26 N5 Ru1 116.0(9) N5 C22 C23 123.0(8) C22 C23 C24 118.6(8) C25 C24 C23 117.7(7) C24 C25 C26 121.0(7) N5 C26 C25 121.5(9) C22' N5' C26' 118.0(10) C22' N5' Ru1 120(2) C26' N5' Ru1 122(2) N5' C22' C23' 122.9(11) C22' C23' C24' 118.4(11) C25' C24' C23' 117.3(11) C24' C25' C26' 120.4(11) N5' C26' C25' 121.4(12) C4S O4S C4S' 89(4) C7S O7S C7S' 165(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 N2 1.967(4) Ru1 N4' 2.059(10) Ru1 N5 2.085(7) Ru1 N5' 2.090(14) Ru1 N3 2.100(5) Ru1 N4 2.106(8) Ru1 N1 2.212(5) Ru1 O3 2.216(4) Ru1 O1 2.307(4) N1 C2 1.335(7) N1 C6 1.359(6) N2 C7 1.352(7) N2 C10 1.366(7) N3 C15 1.335(8) N3 C11 1.374(7) O1 C1 1.262(7) O2 C1 1.243(6) O3 C16 1.272(7) O4 C16 1.241(8) C1 C2 1.518(8) C2 C3 1.382(8) C3 C4 1.374(8) C4 C5 1.391(8) C5 C6 1.381(8) C6 C7 1.445(7) C7 C8 1.399(7) C8 C9 1.401(9) C9 C10 1.405(8) C10 C11 1.431(8) C11 C12 1.396(8) C12 C13 1.368(10) C13 C14 1.396(9) C14 C15 1.378(9) C15 C16 1.510(8) N4 C21 1.320(8) N4 C17 1.373(16) C17 C18 1.390(11) C18 C19 1.368(11) C19 C20 1.389(13) C20 C21 1.393(10) N4' C21' 1.319(9) N4' C17' 1.372(17) C17' C18' 1.391(12) C18' C19' 1.369(12) C19' C20' 1.390(13) C20' C21' 1.395(10) N5 C22 1.338(12) N5 C26 1.349(11) C22 C23 1.382(10) C23 C24 1.394(11) C24 C25 1.368(11) C25 C26 1.369(11) N5' C22' 1.338(14) N5' C26' 1.349(12) C22' C23' 1.383(11) C23' C24' 1.394(13) C24' C25' 1.369(12) C25' C26' 1.371(12) O1S C1S 1.439(12) O2S C2S 1.474(15) O3S C3S 1.481(15) O4S C4S 1.446(15) O4S C4S' 1.454(15) O5S C5S 1.467(15) O6S C6S 1.473(15) O7S C7S 1.470(15) O7S C7S' 1.470(16) O8S C8S 1.472(15) O9S C9S 1.471(15) O10S C10S 1.470(15) O11S C11S 1.487(15) 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 Ru1 O1 C1 O2 179.8(4) Ru1 O1 C1 C2 -1.5(6) C6 N1 C2 C3 0.0(8) Ru1 N1 C2 C3 177.2(4) C6 N1 C2 C1 -179.3(5) Ru1 N1 C2 C1 -2.1(6) O2 C1 C2 N1 -178.9(5) O1 C1 C2 N1 2.3(7) O2 C1 C2 C3 1.8(9) O1 C1 C2 C3 -177.0(5) N1 C2 C3 C4 0.2(9) C1 C2 C3 C4 179.4(5) C2 C3 C4 C5 0.2(9) C3 C4 C5 C6 -0.7(9) C2 N1 C6 C5 -0.6(8) Ru1 N1 C6 C5 -177.9(4) C2 N1 C6 C7 178.9(5) Ru1 N1 C6 C7 1.6(6) C4 C5 C6 N1 0.9(8) C4 C5 C6 C7 -178.5(5) C10 N2 C7 C8 -0.2(6) Ru1 N2 C7 C8 175.3(4) C10 N2 C7 C6 -178.6(5) Ru1 N2 C7 C6 -3.1(7) N1 C6 C7 N2 0.6(7) C5 C6 C7 N2 -180.0(5) N1 C6 C7 C8 -177.1(7) C5 C6 C7 C8 2.3(11) N2 C7 C8 C9 0.2(7) C6 C7 C8 C9 177.9(7) C7 C8 C9 C10 -0.2(7) C7 N2 C10 C9 0.0(6) Ru1 N2 C10 C9 -175.6(4) C7 N2 C10 C11 177.4(5) Ru1 N2 C10 C11 1.8(7) C8 C9 C10 N2 0.1(6) C8 C9 C10 C11 -176.1(7) C15 N3 C11 C12 0.2(9) Ru1 N3 C11 C12 179.7(4) C15 N3 C11 C10 -179.7(6) Ru1 N3 C11 C10 -0.2(6) N2 C10 C11 N3 -0.9(7) C9 C10 C11 N3 175.3(7) N2 C10 C11 C12 179.3(6) C9 C10 C11 C12 -4.6(12) N3 C11 C12 C13 0.3(10) C10 C11 C12 C13 -179.9(7) C11 C12 C13 C14 1.1(12) C12 C13 C14 C15 -2.8(13) C11 N3 C15 C14 -2.0(10) Ru1 N3 C15 C14 178.5(6) C11 N3 C15 C16 178.2(5) Ru1 N3 C15 C16 -1.2(8) C13 C14 C15 N3 3.3(12) C13 C14 C15 C16 -177.0(7) Ru1 O3 C16 O4 -178.6(6) Ru1 O3 C16 C15 1.4(8) N3 C15 C16 O4 179.8(7) C14 C15 C16 O4 0.1(12) N3 C15 C16 O3 -0.2(9) C14 C15 C16 O3 -179.9(7) C21 N4 C17 C18 11(4) Ru1 N4 C17 C18 -179.8(16) N4 C17 C18 C19 -5(3) C17 C18 C19 C20 2(2) C18 C19 C20 C21 -5(3) C17 N4 C21 C20 -14(5) Ru1 N4 C21 C20 176.2(19) C19 C20 C21 N4 11(3) C21' N4' C17' C18' -16(6) Ru1 N4' C17' C18' -175(3) N4' C17' C18' C19' 10(4) C17' C18' C19' C20' -8(4) C18' C19' C20' C21' 12(4) C17' N4' C21' C20' 21(7) Ru1 N4' C21' C20' -179(3) C19' C20' C21' N4' -19(5) C26 N5 C22 C23 0(4) Ru1 N5 C22 C23 174.0(16) N5 C22 C23 C24 1(3) C22 C23 C24 C25 -3(2) C23 C24 C25 C26 4(2) C22 N5 C26 C25 1(4) Ru1 N5 C26 C25 -173.5(18) C24 C25 C26 N5 -3(3) C26' N5' C22' C23' -4(12) Ru1 N5' C22' C23' 174(4) N5' C22' C23' C24' -1(8) C22' C23' C24' C25' 11(6) C23' C24' C25' C26' -16(6) C22' N5' C26' C25' -1(12) Ru1 N5' C26' C25' -179(5) C24' C25' C26' N5' 11(9)