#------------------------------------------------------------------------------ #$Date: 2026-06-28 00:02:12 +0100 (Sun, 28 Jun 2026) $ #$Revision: 306670 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721170.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_7721170 loop_ _publ_author_name 'Sanchez-Lecuona, Gabriela' 'Wells, Garrett M.' 'Gyton, Matthew Robert' 'Zamora-Moreno, Julio' 'Duckett, Simon B.' 'Webster, Charles E.' 'Montiel-Palma, Virginia' _publ_section_title ; Zwitterionic-to-cationic ruthenium carbazole complexes: structure and selective hydroboration of quinolines and pyridines ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00915H _journal_year 2026 _chemical_formula_moiety 'C51 H47 Al Cl N P2 Ru' _chemical_formula_sum 'C51 H47 Al Cl N P2 Ru' _chemical_formula_weight 899.33 _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 _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2022-05-09 deposited with the CCDC. 2026-06-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.5300(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0420(3) _cell_length_b 12.1033(3) _cell_length_c 31.6126(8) _cell_measurement_reflns_used 549 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.985 _cell_measurement_theta_min 2.835 _cell_volume 4166.55(19) _computing_cell_refinement 'APEX3 v2019.1.0' _computing_data_collection 'APEX3 v2019.1.0' _computing_data_reduction 'Saint, APEX v2019.1.0.' _computing_molecular_graphics 'Mercury V.4.2.0,POV-Ray v 3.7' _computing_publication_material 'APEX3 v2019.1.0' _computing_structure_refinement SHELXTL-2018/3 _computing_structure_solution SHELXT _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker AXS D8 Venture ' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_unetI/netI 0.0275 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 47143 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.985 _diffrn_reflns_theta_min 2.835 _exptl_absorpt_coefficient_mu 4.849 _exptl_absorpt_correction_T_max 0.672 _exptl_absorpt_correction_T_min 0.416 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour YELLOW _exptl_crystal_density_diffrn 1.434 _exptl_crystal_description 'PRISM FRAG' _exptl_crystal_F_000 1856 _exptl_crystal_size_max 0.219 _exptl_crystal_size_mid 0.105 _exptl_crystal_size_min 0.089 _refine_diff_density_max 0.351 _refine_diff_density_min -0.330 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef 0.000185(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 518 _refine_ls_number_reflns 8253 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0266 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+4.6343P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0583 _refine_ls_wR_factor_ref 0.0614 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7280 _reflns_number_total 8253 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00915h2.cif _cod_data_source_block RuAl _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/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7721170 _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 0.416 _shelx_estimated_absorpt_t_max 0.672 _shelx_res_file ; TITL B_VM_009_a.res in P2(1)/n b_vm_009_a.res created by SHELXL-2018/3 at 11:18:01 on 11-Feb-2020 CELL 1.54178 11.0420 12.1033 31.6126 90.000 99.530 90.000 ZERR 4.00 0.0003 0.0003 0.0008 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H AL P RU CL N UNIT 204 188 4 8 4 4 4 MERG 2 OMIT -2 10 22 OMIT -3 5 7 OMIT -6 0 8 OMIT -6 0 4 OMIT -6 0 6 OMIT -6 1 7 OMIT 7 0 1 OMIT -5 3 7 ACTA FMAP 2 PLAN 5 SIZE 0.089 0.105 0.219 HTAB 2.00000 BOND $H CONF LIST 4 L.S. 10 TEMP -173.15 WGHT 0.021700 4.634300 EXTI 0.000185 FVAR 0.26610 RU1 5 0.520906 0.387316 0.389424 11.00000 0.01165 0.00904 = 0.00872 -0.00063 0.00192 -0.00008 P1 4 0.607698 0.427497 0.329287 11.00000 0.01289 0.01044 = 0.00961 -0.00018 0.00224 0.00039 P2 4 0.509136 0.195421 0.382118 11.00000 0.01378 0.00965 = 0.01226 -0.00111 0.00194 -0.00032 AL1 3 0.224546 0.678764 0.412740 11.00000 0.01480 0.01226 = 0.01283 0.00103 0.00300 0.00004 CL1 6 0.161276 0.751619 0.469289 11.00000 0.02290 0.01398 = 0.01997 -0.00009 0.01036 0.00113 N1 7 0.309290 0.546783 0.435327 11.00000 0.01505 0.01203 = 0.01217 0.00021 0.00468 -0.00049 C1 1 0.640550 0.520224 0.424836 11.00000 0.01751 0.01415 = 0.01067 -0.00512 0.00307 -0.00353 AFIX 43 H1 2 0.704759 0.557949 0.414222 11.00000 -1.20000 AFIX 0 C2 1 0.668340 0.423041 0.449058 11.00000 0.01661 0.01726 = 0.01185 -0.00565 0.00017 0.00082 AFIX 43 H2 2 0.750874 0.398682 0.456626 11.00000 -1.20000 AFIX 0 C3 1 0.571096 0.362476 0.461884 11.00000 0.02174 0.01346 = 0.00707 -0.00087 0.00118 0.00180 AFIX 43 H3 2 0.585995 0.291361 0.474382 11.00000 -1.20000 AFIX 0 C4 1 0.451733 0.408032 0.456058 11.00000 0.02010 0.01091 = 0.00778 -0.00165 0.00316 -0.00109 C5 1 0.338343 0.377042 0.470257 11.00000 0.01992 0.01288 = 0.00993 -0.00325 0.00411 -0.00211 C6 1 0.304958 0.289658 0.494919 11.00000 0.02692 0.01256 = 0.01207 -0.00040 0.00589 0.00003 AFIX 43 H6 2 0.362076 0.233181 0.505179 11.00000 -1.20000 AFIX 0 C7 1 0.186550 0.287618 0.503984 11.00000 0.03362 0.01501 = 0.01621 -0.00182 0.01176 -0.00718 AFIX 43 H7 2 0.161979 0.228864 0.520603 11.00000 -1.20000 AFIX 0 C8 1 0.102711 0.370923 0.488989 11.00000 0.02117 0.01856 = 0.01812 -0.00585 0.00995 -0.00552 AFIX 43 H8 2 0.021514 0.366717 0.495164 11.00000 -1.20000 AFIX 0 C9 1 0.134786 0.459491 0.465361 11.00000 0.01875 0.01504 = 0.01494 -0.00390 0.00575 -0.00161 AFIX 43 H9 2 0.077258 0.515942 0.455458 11.00000 -1.20000 AFIX 0 C10 1 0.255046 0.462894 0.456582 11.00000 0.01906 0.01113 = 0.01000 -0.00222 0.00495 -0.00281 C11 1 0.427420 0.513742 0.435562 11.00000 0.01716 0.01085 = 0.00742 -0.00259 0.00196 -0.00011 C12 1 0.519612 0.563401 0.415827 11.00000 0.01832 0.00957 = 0.00983 -0.00191 0.00271 -0.00142 AFIX 43 H12 2 0.500991 0.624363 0.396941 11.00000 -1.20000 AFIX 0 C13 1 0.078965 0.631753 0.372071 11.00000 0.02475 0.02095 = 0.02250 0.00490 -0.00592 -0.00216 AFIX 137 H13A 2 0.082432 0.551791 0.367545 11.00000 -1.50000 H13B 2 0.077421 0.670042 0.344672 11.00000 -1.50000 H13C 2 0.004579 0.650026 0.383753 11.00000 -1.50000 AFIX 0 C14 1 0.338164 0.784270 0.392687 11.00000 0.02067 0.01365 = 0.02179 0.00365 0.00740 0.00180 AFIX 137 H14A 2 0.412129 0.791404 0.414411 11.00000 -1.50000 H14B 2 0.298071 0.856462 0.387849 11.00000 -1.50000 H14C 2 0.360892 0.757505 0.365810 11.00000 -1.50000 AFIX 0 C15 1 0.639709 0.577410 0.326665 11.00000 0.02107 0.01283 = 0.00921 -0.00124 0.00419 -0.00069 C16 1 0.538937 0.649017 0.319332 11.00000 0.02157 0.01764 = 0.01554 0.00404 0.00854 0.00279 AFIX 43 H16 2 0.458226 0.620295 0.317692 11.00000 -1.20000 AFIX 0 C17 1 0.555883 0.761952 0.314419 11.00000 0.02978 0.01706 = 0.02080 0.00625 0.01135 0.00715 AFIX 43 H17 2 0.486962 0.810040 0.309741 11.00000 -1.20000 AFIX 0 C18 1 0.673560 0.804347 0.316357 11.00000 0.03638 0.01335 = 0.02034 0.00305 0.01082 -0.00094 AFIX 43 H18 2 0.685261 0.881322 0.312756 11.00000 -1.20000 AFIX 0 C19 1 0.773589 0.734129 0.323543 11.00000 0.02360 0.02030 = 0.02224 0.00143 0.00406 -0.00570 AFIX 43 H19 2 0.854099 0.763183 0.325004 11.00000 -1.20000 AFIX 0 C20 1 0.757237 0.621173 0.328655 11.00000 0.02125 0.01400 = 0.01631 0.00078 0.00292 -0.00139 AFIX 43 H20 2 0.826613 0.573637 0.333529 11.00000 -1.20000 AFIX 0 C21 1 0.759234 0.366048 0.328314 11.00000 0.01532 0.01013 = 0.01457 0.00154 0.00350 -0.00025 C22 1 0.850485 0.374751 0.364617 11.00000 0.01786 0.01244 = 0.01534 -0.00067 0.00357 0.00001 AFIX 43 H22 2 0.832356 0.410602 0.389562 11.00000 -1.20000 AFIX 0 C23 1 0.966485 0.331961 0.364683 11.00000 0.01604 0.01858 = 0.02042 -0.00114 -0.00007 0.00045 AFIX 43 H23 2 1.028156 0.340525 0.389250 11.00000 -1.20000 AFIX 0 C24 1 0.992947 0.276703 0.329054 11.00000 0.01845 0.02139 = 0.02731 -0.00160 0.00701 0.00628 AFIX 43 H24 2 1.072548 0.246753 0.329216 11.00000 -1.20000 AFIX 0 C25 1 0.903641 0.265083 0.293254 11.00000 0.02688 0.02289 = 0.01975 -0.00296 0.00865 0.00535 AFIX 43 H25 2 0.921473 0.226057 0.268945 11.00000 -1.20000 AFIX 0 C26 1 0.787640 0.310314 0.292647 11.00000 0.01857 0.01703 = 0.01539 -0.00147 0.00377 0.00189 AFIX 43 H26 2 0.727140 0.303158 0.267671 11.00000 -1.20000 AFIX 0 C27 1 0.533134 0.413178 0.272578 11.00000 0.01809 0.01446 = 0.01052 -0.00121 0.00164 0.00404 C28 1 0.578740 0.477423 0.241549 11.00000 0.02517 0.01767 = 0.01422 0.00080 0.00302 -0.00055 AFIX 43 H28 2 0.646075 0.525782 0.250161 11.00000 -1.20000 AFIX 0 C29 1 0.526692 0.470992 0.198663 11.00000 0.03535 0.01945 = 0.01439 0.00444 0.00512 0.00414 AFIX 43 H29 2 0.558443 0.514886 0.178115 11.00000 -1.20000 AFIX 0 C30 1 0.428908 0.401115 0.185631 11.00000 0.03257 0.02248 = 0.01113 -0.00306 -0.00346 0.00931 AFIX 43 H30 2 0.392609 0.397451 0.156241 11.00000 -1.20000 AFIX 0 C31 1 0.384079 0.336444 0.215628 11.00000 0.01972 0.02049 = 0.01962 -0.00503 -0.00212 0.00309 AFIX 43 H31 2 0.317365 0.287658 0.206664 11.00000 -1.20000 AFIX 0 C32 1 0.435681 0.342132 0.258760 11.00000 0.01707 0.01481 = 0.01575 -0.00158 0.00370 0.00411 AFIX 43 H32 2 0.404064 0.297051 0.278989 11.00000 -1.20000 AFIX 0 C33 1 0.470691 0.129968 0.328831 11.00000 0.02196 0.00807 = 0.01434 -0.00056 0.00289 -0.00133 C34 1 0.566130 0.117662 0.305115 11.00000 0.02360 0.01459 = 0.02039 0.00103 0.00534 0.00214 AFIX 43 H34 2 0.646642 0.141252 0.317004 11.00000 -1.20000 AFIX 0 C35 1 0.544335 0.071104 0.264177 11.00000 0.04021 0.01748 = 0.02062 0.00051 0.01380 0.00549 AFIX 43 H35 2 0.609755 0.063445 0.248297 11.00000 -1.20000 AFIX 0 C36 1 0.427103 0.035994 0.246665 11.00000 0.05591 0.01912 = 0.01421 -0.00470 0.00594 -0.00476 AFIX 43 H36 2 0.412204 0.003713 0.218896 11.00000 -1.20000 AFIX 0 C37 1 0.332309 0.048149 0.269732 11.00000 0.04043 0.02675 = 0.01803 -0.00275 0.00088 -0.01805 AFIX 43 H37 2 0.251800 0.025257 0.257517 11.00000 -1.20000 AFIX 0 C38 1 0.353458 0.093710 0.310811 11.00000 0.02680 0.02004 = 0.01605 -0.00168 0.00285 -0.00866 AFIX 43 H38 2 0.287731 0.100107 0.326618 11.00000 -1.20000 AFIX 0 C39 1 0.393227 0.135338 0.411173 11.00000 0.01997 0.01124 = 0.01160 -0.00200 0.00185 -0.00225 C40 1 0.270959 0.167886 0.399413 11.00000 0.02062 0.01502 = 0.01558 0.00245 0.00433 0.00054 AFIX 43 H40 2 0.250699 0.225229 0.378944 11.00000 -1.20000 AFIX 0 C41 1 0.178085 0.116798 0.417507 11.00000 0.01835 0.02276 = 0.01849 -0.00001 0.00492 -0.00150 AFIX 43 H41 2 0.094800 0.136801 0.408069 11.00000 -1.20000 AFIX 0 C42 1 0.206280 0.038138 0.448732 11.00000 0.02409 0.01770 = 0.02105 -0.00228 0.00886 -0.00713 AFIX 43 H42 2 0.142851 0.003535 0.460881 11.00000 -1.20000 AFIX 0 C43 1 0.327154 0.009499 0.462418 11.00000 0.03012 0.01529 = 0.01848 0.00378 0.00217 -0.00545 AFIX 43 H43 2 0.346967 -0.043031 0.484824 11.00000 -1.20000 AFIX 0 C44 1 0.420925 0.056783 0.443738 11.00000 0.02050 0.01619 = 0.01800 0.00048 0.00015 -0.00352 AFIX 43 H44 2 0.503789 0.035480 0.453199 11.00000 -1.20000 AFIX 0 C45 1 0.646070 0.111742 0.402502 11.00000 0.01751 0.01450 = 0.01608 0.00015 0.00301 0.00324 C46 1 0.641644 -0.003305 0.396935 11.00000 0.02304 0.01508 = 0.02394 -0.00291 -0.00262 0.00047 AFIX 43 H46 2 0.568309 -0.037289 0.382915 11.00000 -1.20000 AFIX 0 C47 1 0.743446 -0.067438 0.411746 11.00000 0.02946 0.01454 = 0.02590 -0.00028 -0.00015 0.00325 AFIX 43 H47 2 0.739342 -0.145349 0.408148 11.00000 -1.20000 AFIX 0 C48 1 0.851766 -0.018659 0.431867 11.00000 0.02004 0.02087 = 0.02251 0.00370 0.00292 0.00707 AFIX 43 H48 2 0.921928 -0.062868 0.441622 11.00000 -1.20000 AFIX 0 C49 1 0.856784 0.094606 0.437600 11.00000 0.01499 0.02129 = 0.01993 -0.00081 0.00364 -0.00093 AFIX 43 H49 2 0.930219 0.128308 0.451680 11.00000 -1.20000 AFIX 0 C50 1 0.754269 0.159303 0.422749 11.00000 0.01798 0.01452 = 0.01697 -0.00125 0.00680 -0.00007 AFIX 43 H50 2 0.758662 0.237140 0.426568 11.00000 -1.20000 AFIX 0 C51 1 0.343251 0.402307 0.350039 11.00000 0.01368 0.01587 = 0.01513 -0.00103 0.00128 0.00079 AFIX 137 H51A 2 0.280618 0.412027 0.368365 11.00000 -1.50000 H51B 2 0.325418 0.335304 0.332723 11.00000 -1.50000 H51C 2 0.342740 0.466424 0.331079 11.00000 -1.50000 AFIX 0 HKLF 4 REM B_VM_009_a.res in P2(1)/n REM wR2 = 0.061356, GooF = S = 1.03333, Restrained GooF = 1.03333 for all data REM R1 = 0.026648 for 7280 Fo > 4sig(Fo) and 0.033265 for all 8253 data REM 518 parameters refined using 0 restraints END WGHT 0.0225 4.5761 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.351, deepest hole -0.330, 1-sigma level 0.067 Q1 1 0.1385 0.6666 0.3838 11.00000 0.05 0.35 Q2 1 0.9831 0.3280 0.3417 11.00000 0.05 0.35 Q3 1 0.4427 0.1654 0.4031 11.00000 0.05 0.34 Q4 1 0.5682 0.4239 0.2977 11.00000 0.05 0.34 Q5 1 0.1018 0.6139 0.3497 11.00000 0.05 0.34 ; _shelx_res_checksum 81028 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 Ru1 Ru 0.52091(2) 0.38732(2) 0.38942(2) 0.00978(5) Uani 1 1 d . . . . . P1 P 0.60770(5) 0.42750(4) 0.32929(2) 0.01094(10) Uani 1 1 d . . . . . P2 P 0.50914(5) 0.19542(4) 0.38212(2) 0.01192(10) Uani 1 1 d . . . . . Al1 Al 0.22455(6) 0.67876(5) 0.41274(2) 0.01321(12) Uani 1 1 d . . . . . Cl1 Cl 0.16128(5) 0.75162(4) 0.46929(2) 0.01818(11) Uani 1 1 d . . . . . N1 N 0.30929(16) 0.54678(14) 0.43533(5) 0.0128(3) Uani 1 1 d . . . . . C1 C 0.64055(19) 0.52022(16) 0.42484(6) 0.0140(4) Uani 1 1 d . . . . . H1 H 0.704759 0.557949 0.414222 0.017 Uiso 1 1 calc R U . . . C2 C 0.6683(2) 0.42304(17) 0.44906(7) 0.0155(4) Uani 1 1 d . . . . . H2 H 0.750874 0.398682 0.456626 0.019 Uiso 1 1 calc R U . . . C3 C 0.5711(2) 0.36248(17) 0.46188(6) 0.0142(4) Uani 1 1 d . . . . . H3 H 0.585995 0.291361 0.474382 0.017 Uiso 1 1 calc R U . . . C4 C 0.45173(19) 0.40803(16) 0.45606(6) 0.0128(4) Uani 1 1 d . . . . . C5 C 0.33834(19) 0.37704(16) 0.47026(6) 0.0141(4) Uani 1 1 d . . . . . C6 C 0.3050(2) 0.28966(17) 0.49492(7) 0.0169(4) Uani 1 1 d . . . . . H6 H 0.362076 0.233181 0.505179 0.020 Uiso 1 1 calc R U . . . C7 C 0.1866(2) 0.28762(18) 0.50398(7) 0.0207(5) Uani 1 1 d . . . . . H7 H 0.161979 0.228864 0.520603 0.025 Uiso 1 1 calc R U . . . C8 C 0.1027(2) 0.37092(17) 0.48899(7) 0.0185(4) Uani 1 1 d . . . . . H8 H 0.021514 0.366717 0.495164 0.022 Uiso 1 1 calc R U . . . C9 C 0.1348(2) 0.45949(17) 0.46536(7) 0.0159(4) Uani 1 1 d . . . . . H9 H 0.077258 0.515942 0.455458 0.019 Uiso 1 1 calc R U . . . C10 C 0.25505(19) 0.46289(16) 0.45658(6) 0.0131(4) Uani 1 1 d . . . . . C11 C 0.42742(19) 0.51374(16) 0.43556(6) 0.0118(4) Uani 1 1 d . . . . . C12 C 0.51961(19) 0.56340(16) 0.41583(6) 0.0125(4) Uani 1 1 d . . . . . H12 H 0.500991 0.624363 0.396941 0.015 Uiso 1 1 calc R U . . . C13 C 0.0790(2) 0.63175(19) 0.37207(8) 0.0238(5) Uani 1 1 d . . . . . H13A H 0.082432 0.551791 0.367545 0.036 Uiso 1 1 calc R U . . . H13B H 0.077421 0.670042 0.344672 0.036 Uiso 1 1 calc R U . . . H13C H 0.004579 0.650026 0.383753 0.036 Uiso 1 1 calc R U . . . C14 C 0.3382(2) 0.78427(17) 0.39269(7) 0.0183(4) Uani 1 1 d . . . . . H14A H 0.412129 0.791404 0.414411 0.027 Uiso 1 1 calc R U . . . H14B H 0.298071 0.856462 0.387849 0.027 Uiso 1 1 calc R U . . . H14C H 0.360892 0.757505 0.365810 0.027 Uiso 1 1 calc R U . . . C15 C 0.6397(2) 0.57741(16) 0.32666(6) 0.0142(4) Uani 1 1 d . . . . . C16 C 0.5389(2) 0.64902(18) 0.31933(7) 0.0176(4) Uani 1 1 d . . . . . H16 H 0.458226 0.620295 0.317692 0.021 Uiso 1 1 calc R U . . . C17 C 0.5559(2) 0.76195(18) 0.31442(7) 0.0217(5) Uani 1 1 d . . . . . H17 H 0.486962 0.810040 0.309741 0.026 Uiso 1 1 calc R U . . . C18 C 0.6736(2) 0.80435(18) 0.31636(7) 0.0227(5) Uani 1 1 d . . . . . H18 H 0.685261 0.881322 0.312756 0.027 Uiso 1 1 calc R U . . . C19 C 0.7736(2) 0.73413(19) 0.32354(8) 0.0220(5) Uani 1 1 d . . . . . H19 H 0.854099 0.763183 0.325004 0.026 Uiso 1 1 calc R U . . . C20 C 0.7572(2) 0.62117(17) 0.32865(7) 0.0172(4) Uani 1 1 d . . . . . H20 H 0.826613 0.573637 0.333529 0.021 Uiso 1 1 calc R U . . . C21 C 0.75923(19) 0.36605(16) 0.32831(7) 0.0132(4) Uani 1 1 d . . . . . C22 C 0.85049(19) 0.37475(16) 0.36462(7) 0.0151(4) Uani 1 1 d . . . . . H22 H 0.832356 0.410602 0.389562 0.018 Uiso 1 1 calc R U . . . C23 C 0.9665(2) 0.33196(18) 0.36468(7) 0.0187(4) Uani 1 1 d . . . . . H23 H 1.028156 0.340525 0.389250 0.022 Uiso 1 1 calc R U . . . C24 C 0.9929(2) 0.27670(19) 0.32905(8) 0.0220(5) Uani 1 1 d . . . . . H24 H 1.072548 0.246753 0.329216 0.026 Uiso 1 1 calc R U . . . C25 C 0.9036(2) 0.26508(19) 0.29325(8) 0.0226(5) Uani 1 1 d . . . . . H25 H 0.921473 0.226057 0.268945 0.027 Uiso 1 1 calc R U . . . C26 C 0.7876(2) 0.31031(17) 0.29265(7) 0.0169(4) Uani 1 1 d . . . . . H26 H 0.727140 0.303158 0.267671 0.020 Uiso 1 1 calc R U . . . C27 C 0.53313(19) 0.41318(16) 0.27258(7) 0.0144(4) Uani 1 1 d . . . . . C28 C 0.5787(2) 0.47742(18) 0.24155(7) 0.0190(4) Uani 1 1 d . . . . . H28 H 0.646075 0.525782 0.250161 0.023 Uiso 1 1 calc R U . . . C29 C 0.5267(2) 0.47099(19) 0.19866(7) 0.0229(5) Uani 1 1 d . . . . . H29 H 0.558443 0.514886 0.178115 0.028 Uiso 1 1 calc R U . . . C30 C 0.4289(2) 0.40112(19) 0.18563(7) 0.0229(5) Uani 1 1 d . . . . . H30 H 0.392609 0.397451 0.156241 0.027 Uiso 1 1 calc R U . . . C31 C 0.3841(2) 0.33644(19) 0.21563(7) 0.0206(5) Uani 1 1 d . . . . . H31 H 0.317365 0.287658 0.206664 0.025 Uiso 1 1 calc R U . . . C32 C 0.43568(19) 0.34213(17) 0.25876(7) 0.0158(4) Uani 1 1 d . . . . . H32 H 0.404064 0.297051 0.278989 0.019 Uiso 1 1 calc R U . . . C33 C 0.4707(2) 0.12997(16) 0.32883(7) 0.0148(4) Uani 1 1 d . . . . . C34 C 0.5661(2) 0.11766(17) 0.30511(7) 0.0193(4) Uani 1 1 d . . . . . H34 H 0.646642 0.141252 0.317004 0.023 Uiso 1 1 calc R U . . . C35 C 0.5443(2) 0.07110(19) 0.26418(8) 0.0251(5) Uani 1 1 d . . . . . H35 H 0.609755 0.063445 0.248297 0.030 Uiso 1 1 calc R U . . . C36 C 0.4271(3) 0.0360(2) 0.24666(8) 0.0297(6) Uani 1 1 d . . . . . H36 H 0.412204 0.003713 0.218896 0.036 Uiso 1 1 calc R U . . . C37 C 0.3323(3) 0.0481(2) 0.26973(8) 0.0289(6) Uani 1 1 d . . . . . H37 H 0.251800 0.025257 0.257517 0.035 Uiso 1 1 calc R U . . . C38 C 0.3535(2) 0.09371(18) 0.31081(7) 0.0210(5) Uani 1 1 d . . . . . H38 H 0.287731 0.100107 0.326618 0.025 Uiso 1 1 calc R U . . . C39 C 0.3932(2) 0.13534(16) 0.41117(7) 0.0144(4) Uani 1 1 d . . . . . C40 C 0.2710(2) 0.16789(17) 0.39941(7) 0.0169(4) Uani 1 1 d . . . . . H40 H 0.250699 0.225229 0.378944 0.020 Uiso 1 1 calc R U . . . C41 C 0.1781(2) 0.11680(18) 0.41751(7) 0.0197(4) Uani 1 1 d . . . . . H41 H 0.094800 0.136801 0.408069 0.024 Uiso 1 1 calc R U . . . C42 C 0.2063(2) 0.03814(18) 0.44873(7) 0.0204(5) Uani 1 1 d . . . . . H42 H 0.142851 0.003535 0.460881 0.024 Uiso 1 1 calc R U . . . C43 C 0.3272(2) 0.00950(18) 0.46242(7) 0.0215(5) Uani 1 1 d . . . . . H43 H 0.346967 -0.043031 0.484824 0.026 Uiso 1 1 calc R U . . . C44 C 0.4209(2) 0.05678(18) 0.44374(7) 0.0186(4) Uani 1 1 d . . . . . H44 H 0.503789 0.035480 0.453199 0.022 Uiso 1 1 calc R U . . . C45 C 0.64607(19) 0.11174(17) 0.40250(7) 0.0160(4) Uani 1 1 d . . . . . C46 C 0.6416(2) -0.00330(18) 0.39693(8) 0.0214(5) Uani 1 1 d . . . . . H46 H 0.568309 -0.037289 0.382915 0.026 Uiso 1 1 calc R U . . . C47 C 0.7434(2) -0.06744(19) 0.41175(8) 0.0238(5) Uani 1 1 d . . . . . H47 H 0.739342 -0.145349 0.408148 0.029 Uiso 1 1 calc R U . . . C48 C 0.8518(2) -0.01866(19) 0.43187(7) 0.0212(5) Uani 1 1 d . . . . . H48 H 0.921928 -0.062868 0.441622 0.025 Uiso 1 1 calc R U . . . C49 C 0.8568(2) 0.09461(18) 0.43760(7) 0.0186(4) Uani 1 1 d . . . . . H49 H 0.930219 0.128308 0.451680 0.022 Uiso 1 1 calc R U . . . C50 C 0.75427(19) 0.15930(17) 0.42275(7) 0.0160(4) Uani 1 1 d . . . . . H50 H 0.758662 0.237140 0.426568 0.019 Uiso 1 1 calc R U . . . C51 C 0.34325(18) 0.40231(17) 0.35004(7) 0.0150(4) Uani 1 1 d . . . . . H51A H 0.280618 0.412027 0.368365 0.023 Uiso 1 1 calc R U . . . H51B H 0.325418 0.335304 0.332723 0.023 Uiso 1 1 calc R U . . . H51C H 0.342740 0.466424 0.331079 0.023 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 Ru1 0.01165(8) 0.00904(7) 0.00872(8) -0.00063(6) 0.00192(5) -0.00008(5) P1 0.0129(2) 0.0104(2) 0.0096(2) -0.00018(18) 0.00224(18) 0.00039(18) P2 0.0138(2) 0.0097(2) 0.0123(2) -0.00111(19) 0.00194(19) -0.00032(18) Al1 0.0148(3) 0.0123(3) 0.0128(3) 0.0010(2) 0.0030(2) 0.0000(2) Cl1 0.0229(3) 0.0140(2) 0.0200(3) -0.00009(19) 0.0104(2) 0.00113(18) N1 0.0151(8) 0.0120(8) 0.0122(8) 0.0002(7) 0.0047(7) -0.0005(6) C1 0.0175(10) 0.0141(9) 0.0107(10) -0.0051(8) 0.0031(8) -0.0035(8) C2 0.0166(10) 0.0173(10) 0.0119(10) -0.0057(8) 0.0002(8) 0.0008(8) C3 0.0217(11) 0.0135(9) 0.0071(9) -0.0009(7) 0.0012(8) 0.0018(8) C4 0.0201(10) 0.0109(9) 0.0078(9) -0.0016(7) 0.0032(8) -0.0011(8) C5 0.0199(10) 0.0129(9) 0.0099(10) -0.0032(8) 0.0041(8) -0.0021(8) C6 0.0269(12) 0.0126(9) 0.0121(10) -0.0004(8) 0.0059(8) 0.0000(8) C7 0.0336(13) 0.0150(10) 0.0162(11) -0.0018(9) 0.0118(9) -0.0072(9) C8 0.0212(11) 0.0186(10) 0.0181(11) -0.0058(9) 0.0100(9) -0.0055(8) C9 0.0187(11) 0.0150(10) 0.0149(10) -0.0039(8) 0.0057(8) -0.0016(8) C10 0.0191(10) 0.0111(9) 0.0100(10) -0.0022(8) 0.0049(8) -0.0028(8) C11 0.0172(10) 0.0108(9) 0.0074(9) -0.0026(7) 0.0020(8) -0.0001(7) C12 0.0183(10) 0.0096(9) 0.0098(10) -0.0019(8) 0.0027(8) -0.0014(7) C13 0.0248(12) 0.0210(11) 0.0225(12) 0.0049(9) -0.0059(9) -0.0022(9) C14 0.0207(11) 0.0137(10) 0.0218(11) 0.0036(9) 0.0074(9) 0.0018(8) C15 0.0211(11) 0.0128(9) 0.0092(10) -0.0012(8) 0.0042(8) -0.0007(8) C16 0.0216(11) 0.0176(10) 0.0155(11) 0.0040(8) 0.0085(9) 0.0028(8) C17 0.0298(13) 0.0171(10) 0.0208(12) 0.0062(9) 0.0114(10) 0.0072(9) C18 0.0364(14) 0.0134(10) 0.0203(12) 0.0030(9) 0.0108(10) -0.0009(9) C19 0.0236(12) 0.0203(11) 0.0222(12) 0.0014(9) 0.0041(9) -0.0057(9) C20 0.0213(11) 0.0140(10) 0.0163(10) 0.0008(8) 0.0029(8) -0.0014(8) C21 0.0153(10) 0.0101(9) 0.0146(10) 0.0015(8) 0.0035(8) -0.0003(7) C22 0.0179(10) 0.0124(9) 0.0153(10) -0.0007(8) 0.0036(8) 0.0000(8) C23 0.0160(10) 0.0186(10) 0.0204(12) -0.0011(9) -0.0001(9) 0.0005(8) C24 0.0184(11) 0.0214(11) 0.0273(13) -0.0016(10) 0.0070(9) 0.0063(9) C25 0.0269(12) 0.0229(11) 0.0198(12) -0.0030(9) 0.0086(9) 0.0054(9) C26 0.0186(11) 0.0170(10) 0.0154(11) -0.0015(8) 0.0038(8) 0.0019(8) C27 0.0181(10) 0.0145(10) 0.0105(10) -0.0012(8) 0.0016(8) 0.0040(8) C28 0.0252(12) 0.0177(10) 0.0142(11) 0.0008(8) 0.0030(9) -0.0006(9) C29 0.0353(14) 0.0194(11) 0.0144(11) 0.0044(9) 0.0051(10) 0.0041(9) C30 0.0326(13) 0.0225(11) 0.0111(10) -0.0031(9) -0.0035(9) 0.0093(10) C31 0.0197(11) 0.0205(11) 0.0196(12) -0.0050(9) -0.0021(9) 0.0031(9) C32 0.0171(10) 0.0148(10) 0.0158(11) -0.0016(8) 0.0037(8) 0.0041(8) C33 0.0220(11) 0.0081(9) 0.0143(10) -0.0006(8) 0.0029(8) -0.0013(8) C34 0.0236(11) 0.0146(10) 0.0204(11) 0.0010(9) 0.0053(9) 0.0021(8) C35 0.0402(14) 0.0175(10) 0.0206(12) 0.0005(9) 0.0138(10) 0.0055(10) C36 0.0559(17) 0.0191(11) 0.0142(11) -0.0047(9) 0.0059(11) -0.0048(11) C37 0.0404(15) 0.0268(12) 0.0180(12) -0.0027(10) 0.0009(10) -0.0181(11) C38 0.0268(12) 0.0200(11) 0.0160(11) -0.0017(9) 0.0029(9) -0.0087(9) C39 0.0200(10) 0.0112(9) 0.0116(10) -0.0020(8) 0.0018(8) -0.0023(8) C40 0.0206(11) 0.0150(10) 0.0156(11) 0.0024(8) 0.0043(8) 0.0005(8) C41 0.0183(11) 0.0228(11) 0.0185(11) 0.0000(9) 0.0049(9) -0.0015(9) C42 0.0241(12) 0.0177(10) 0.0211(12) -0.0023(9) 0.0089(9) -0.0071(9) C43 0.0301(13) 0.0153(10) 0.0185(12) 0.0038(9) 0.0022(9) -0.0055(9) C44 0.0205(11) 0.0162(10) 0.0180(11) 0.0005(9) 0.0001(9) -0.0035(8) C45 0.0175(10) 0.0145(10) 0.0161(10) 0.0001(8) 0.0030(8) 0.0032(8) C46 0.0230(12) 0.0151(10) 0.0239(12) -0.0029(9) -0.0026(9) 0.0005(9) C47 0.0295(13) 0.0145(10) 0.0259(13) -0.0003(9) -0.0001(10) 0.0033(9) C48 0.0200(11) 0.0209(11) 0.0225(12) 0.0037(9) 0.0029(9) 0.0071(9) C49 0.0150(10) 0.0213(11) 0.0199(11) -0.0008(9) 0.0036(8) -0.0009(8) C50 0.0180(10) 0.0145(10) 0.0170(11) -0.0013(8) 0.0068(8) -0.0001(8) C51 0.0137(10) 0.0159(10) 0.0151(10) -0.0010(8) 0.0013(8) 0.0008(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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' 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' 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 C51 Ru1 C1 129.05(8) . . ? C51 Ru1 C3 129.65(8) . . ? C1 Ru1 C3 64.65(7) . . ? C51 Ru1 C12 94.15(8) . . ? C1 Ru1 C12 36.34(7) . . ? C3 Ru1 C12 76.83(7) . . ? C51 Ru1 P1 88.21(6) . . ? C1 Ru1 P1 88.27(5) . . ? C3 Ru1 P1 141.72(6) . . ? C12 Ru1 P1 97.59(5) . . ? C51 Ru1 C2 154.92(8) . . ? C1 Ru1 C2 35.84(7) . . ? C3 Ru1 C2 35.76(7) . . ? C12 Ru1 C2 64.91(7) . . ? P1 Ru1 C2 107.32(6) . . ? C51 Ru1 P2 89.78(6) . . ? C1 Ru1 P2 140.90(6) . . ? C3 Ru1 P2 88.20(5) . . ? C12 Ru1 P2 163.35(5) . . ? P1 Ru1 P2 98.704(18) . . ? C2 Ru1 P2 106.62(5) . . ? C51 Ru1 C4 96.22(8) . . ? C1 Ru1 C4 74.46(7) . . ? C3 Ru1 C4 35.26(7) . . ? C12 Ru1 C4 63.59(7) . . ? P1 Ru1 C4 160.86(5) . . ? C2 Ru1 C4 62.86(7) . . ? P2 Ru1 C4 99.92(5) . . ? C51 Ru1 C11 81.86(7) . . ? C1 Ru1 C11 62.00(7) . . ? C3 Ru1 C11 62.80(7) . . ? C12 Ru1 C11 34.42(7) . . ? P1 Ru1 C11 128.89(5) . . ? C2 Ru1 C11 73.05(7) . . ? P2 Ru1 C11 131.02(5) . . ? C4 Ru1 C11 34.64(6) . . ? C21 P1 C27 101.90(9) . . ? C21 P1 C15 102.40(9) . . ? C27 P1 C15 96.07(9) . . ? C21 P1 Ru1 115.50(7) . . ? C27 P1 Ru1 126.59(7) . . ? C15 P1 Ru1 110.49(7) . . ? C39 P2 C45 101.88(10) . . ? C39 P2 C33 102.21(9) . . ? C45 P2 C33 97.73(10) . . ? C39 P2 Ru1 112.01(7) . . ? C45 P2 Ru1 118.84(7) . . ? C33 P2 Ru1 121.17(7) . . ? N1 Al1 C14 111.16(9) . . ? N1 Al1 C13 107.23(9) . . ? C14 Al1 C13 118.20(10) . . ? N1 Al1 Cl1 103.32(6) . . ? C14 Al1 Cl1 107.81(7) . . ? C13 Al1 Cl1 108.09(8) . . ? C11 N1 C10 105.59(16) . . ? C11 N1 Al1 130.58(14) . . ? C10 N1 Al1 123.83(14) . . ? C2 C1 C12 121.98(19) . . ? C2 C1 Ru1 74.43(12) . . ? C12 C1 Ru1 73.07(11) . . ? C2 C1 H1 119.0 . . ? C12 C1 H1 119.0 . . ? Ru1 C1 H1 125.2 . . ? C1 C2 C3 118.76(19) . . ? C1 C2 Ru1 69.72(12) . . ? C3 C2 Ru1 70.86(12) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? Ru1 C2 H2 131.5 . . ? C4 C3 C2 119.79(19) . . ? C4 C3 Ru1 75.63(12) . . ? C2 C3 Ru1 73.38(12) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? Ru1 C3 H3 122.2 . . ? C3 C4 C11 120.42(19) . . ? C3 C4 C5 134.01(19) . . ? C11 C4 C5 105.28(17) . . ? C3 C4 Ru1 69.11(11) . . ? C11 C4 Ru1 75.96(11) . . ? C5 C4 Ru1 132.12(14) . . ? C6 C5 C10 120.67(19) . . ? C6 C5 C4 133.6(2) . . ? C10 C5 C4 105.56(17) . . ? C7 C6 C5 118.3(2) . . ? C7 C6 H6 120.9 . . ? C5 C6 H6 120.9 . . ? C6 C7 C8 120.8(2) . . ? C6 C7 H7 119.6 . . ? C8 C7 H7 119.6 . . ? C9 C8 C7 121.8(2) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C8 C9 C10 117.7(2) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? C9 C10 N1 127.50(19) . . ? C9 C10 C5 120.66(19) . . ? N1 C10 C5 111.82(18) . . ? N1 C11 C12 129.15(18) . . ? N1 C11 C4 111.73(18) . . ? C12 C11 C4 118.85(18) . . ? N1 C11 Ru1 132.48(14) . . ? C12 C11 Ru1 66.33(11) . . ? C4 C11 Ru1 69.40(11) . . ? C11 C12 C1 118.54(18) . . ? C11 C12 Ru1 79.25(11) . . ? C1 C12 Ru1 70.59(11) . . ? C11 C12 H12 120.7 . . ? C1 C12 H12 120.7 . . ? Ru1 C12 H12 120.5 . . ? Al1 C13 H13A 109.5 . . ? Al1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Al1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Al1 C14 H14A 109.5 . . ? Al1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Al1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 118.76(19) . . ? C20 C15 P1 123.59(16) . . ? C16 C15 P1 117.49(16) . . ? C17 C16 C15 120.6(2) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C18 C17 C16 120.0(2) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 119.8(2) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C18 C19 C20 120.5(2) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C19 C20 C15 120.4(2) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? C26 C21 C22 118.15(19) . . ? C26 C21 P1 122.51(16) . . ? C22 C21 P1 119.34(16) . . ? C23 C22 C21 121.0(2) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 120.1(2) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 119.9(2) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 120.2(2) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 120.6(2) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? C32 C27 C28 118.04(19) . . ? C32 C27 P1 123.97(16) . . ? C28 C27 P1 117.99(16) . . ? C29 C28 C27 120.8(2) . . ? C29 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C30 C29 C28 120.3(2) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C29 C30 C31 119.6(2) . . ? C29 C30 H30 120.2 . . ? C31 C30 H30 120.2 . . ? C30 C31 C32 120.6(2) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C31 C32 C27 120.6(2) . . ? C31 C32 H32 119.7 . . ? C27 C32 H32 119.7 . . ? C38 C33 C34 118.5(2) . . ? C38 C33 P2 124.39(17) . . ? C34 C33 P2 117.06(17) . . ? C35 C34 C33 120.7(2) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C36 C35 C34 120.0(2) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C37 C36 C35 119.7(2) . . ? C37 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C36 C37 C38 120.7(2) . . ? C36 C37 H37 119.7 . . ? C38 C37 H37 119.7 . . ? C37 C38 C33 120.4(2) . . ? C37 C38 H38 119.8 . . ? C33 C38 H38 119.8 . . ? C40 C39 C44 118.2(2) . . ? C40 C39 P2 118.45(16) . . ? C44 C39 P2 123.36(17) . . ? C39 C40 C41 120.6(2) . . ? C39 C40 H40 119.7 . . ? C41 C40 H40 119.7 . . ? C42 C41 C40 120.5(2) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C41 C42 C43 119.6(2) . . ? C41 C42 H42 120.2 . . ? C43 C42 H42 120.2 . . ? C42 C43 C44 120.8(2) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C43 C44 C39 120.2(2) . . ? C43 C44 H44 119.9 . . ? C39 C44 H44 119.9 . . ? C50 C45 C46 118.7(2) . . ? C50 C45 P2 121.87(16) . . ? C46 C45 P2 119.43(17) . . ? C47 C46 C45 120.3(2) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C48 120.4(2) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C49 C48 C47 119.6(2) . . ? C49 C48 H48 120.2 . . ? C47 C48 H48 120.2 . . ? C48 C49 C50 120.0(2) . . ? C48 C49 H49 120.0 . . ? C50 C49 H49 120.0 . . ? C45 C50 C49 120.9(2) . . ? C45 C50 H50 119.6 . . ? C49 C50 H50 119.6 . . ? Ru1 C51 H51A 109.5 . . ? Ru1 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Ru1 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C51 2.150(2) . ? Ru1 C1 2.258(2) . ? Ru1 C3 2.286(2) . ? Ru1 C12 2.2897(19) . ? Ru1 P1 2.3178(5) . ? Ru1 C2 2.318(2) . ? Ru1 P2 2.3355(5) . ? Ru1 C4 2.370(2) . ? Ru1 C11 2.4562(19) . ? P1 C21 1.836(2) . ? P1 C27 1.853(2) . ? P1 C15 1.853(2) . ? P2 C39 1.844(2) . ? P2 C45 1.845(2) . ? P2 C33 1.846(2) . ? Al1 N1 1.9277(18) . ? Al1 C14 1.967(2) . ? Al1 C13 1.969(2) . ? Al1 Cl1 2.2079(8) . ? N1 C11 1.363(3) . ? N1 C10 1.405(3) . ? C1 C2 1.409(3) . ? C1 C12 1.418(3) . ? C1 H1 0.9500 . ? C2 C3 1.414(3) . ? C2 H2 0.9500 . ? C3 C4 1.412(3) . ? C3 H3 0.9500 . ? C4 C11 1.439(3) . ? C4 C5 1.448(3) . ? C5 C6 1.399(3) . ? C5 C10 1.407(3) . ? C6 C7 1.384(3) . ? C6 H6 0.9500 . ? C7 C8 1.397(3) . ? C7 H7 0.9500 . ? C8 C9 1.386(3) . ? C8 H8 0.9500 . ? C9 C10 1.401(3) . ? C9 H9 0.9500 . ? C11 C12 1.413(3) . ? C12 H12 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.393(3) . ? C15 C16 1.399(3) . ? C16 C17 1.392(3) . ? C16 H16 0.9500 . ? C17 C18 1.389(3) . ? C17 H17 0.9500 . ? C18 C19 1.382(3) . ? C18 H18 0.9500 . ? C19 C20 1.392(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.394(3) . ? C21 C22 1.400(3) . ? C22 C23 1.381(3) . ? C22 H22 0.9500 . ? C23 C24 1.382(3) . ? C23 H23 0.9500 . ? C24 C25 1.380(3) . ? C24 H24 0.9500 . ? C25 C26 1.390(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C32 1.390(3) . ? C27 C28 1.409(3) . ? C28 C29 1.384(3) . ? C28 H28 0.9500 . ? C29 C30 1.380(3) . ? C29 H29 0.9500 . ? C30 C31 1.383(3) . ? C30 H30 0.9500 . ? C31 C32 1.390(3) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.396(3) . ? C33 C34 1.399(3) . ? C34 C35 1.395(3) . ? C34 H34 0.9500 . ? C35 C36 1.388(4) . ? C35 H35 0.9500 . ? C36 C37 1.379(4) . ? C36 H36 0.9500 . ? C37 C38 1.394(3) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.396(3) . ? C39 C44 1.398(3) . ? C40 C41 1.398(3) . ? C40 H40 0.9500 . ? C41 C42 1.370(3) . ? C41 H41 0.9500 . ? C42 C43 1.377(3) . ? C42 H42 0.9500 . ? C43 C44 1.397(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C50 1.384(3) . ? C45 C46 1.403(3) . ? C46 C47 1.382(3) . ? C46 H46 0.9500 . ? C47 C48 1.390(3) . ? C47 H47 0.9500 . ? C48 C49 1.383(3) . ? C48 H48 0.9500 . ? C49 C50 1.392(3) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? 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 C12 C1 C2 C3 4.9(3) . . . . ? Ru1 C1 C2 C3 -53.02(17) . . . . ? C12 C1 C2 Ru1 57.96(17) . . . . ? C1 C2 C3 C4 -9.5(3) . . . . ? Ru1 C2 C3 C4 -62.01(17) . . . . ? C1 C2 C3 Ru1 52.48(17) . . . . ? C2 C3 C4 C11 2.5(3) . . . . ? Ru1 C3 C4 C11 -58.33(17) . . . . ? C2 C3 C4 C5 -170.1(2) . . . . ? Ru1 C3 C4 C5 129.0(2) . . . . ? C2 C3 C4 Ru1 60.86(17) . . . . ? C3 C4 C5 C6 -0.4(4) . . . . ? C11 C4 C5 C6 -173.9(2) . . . . ? Ru1 C4 C5 C6 101.4(3) . . . . ? C3 C4 C5 C10 174.9(2) . . . . ? C11 C4 C5 C10 1.5(2) . . . . ? Ru1 C4 C5 C10 -83.2(2) . . . . ? C10 C5 C6 C7 2.6(3) . . . . ? C4 C5 C6 C7 177.4(2) . . . . ? C5 C6 C7 C8 -0.2(3) . . . . ? C6 C7 C8 C9 -1.3(3) . . . . ? C7 C8 C9 C10 0.4(3) . . . . ? C8 C9 C10 N1 -176.45(19) . . . . ? C8 C9 C10 C5 2.0(3) . . . . ? C11 N1 C10 C9 178.6(2) . . . . ? Al1 N1 C10 C9 -0.5(3) . . . . ? C11 N1 C10 C5 0.0(2) . . . . ? Al1 N1 C10 C5 -179.10(14) . . . . ? C6 C5 C10 C9 -3.6(3) . . . . ? C4 C5 C10 C9 -179.68(18) . . . . ? C6 C5 C10 N1 175.13(18) . . . . ? C4 C5 C10 N1 -1.0(2) . . . . ? C10 N1 C11 C12 175.0(2) . . . . ? Al1 N1 C11 C12 -6.0(3) . . . . ? C10 N1 C11 C4 1.0(2) . . . . ? Al1 N1 C11 C4 -179.96(14) . . . . ? C10 N1 C11 Ru1 82.5(2) . . . . ? Al1 N1 C11 Ru1 -98.5(2) . . . . ? C3 C4 C11 N1 -176.14(18) . . . . ? C5 C4 C11 N1 -1.6(2) . . . . ? Ru1 C4 C11 N1 128.82(15) . . . . ? C3 C4 C11 C12 9.2(3) . . . . ? C5 C4 C11 C12 -176.25(18) . . . . ? Ru1 C4 C11 C12 -45.83(16) . . . . ? C3 C4 C11 Ru1 55.04(17) . . . . ? C5 C4 C11 Ru1 -130.42(15) . . . . ? N1 C11 C12 C1 172.78(19) . . . . ? C4 C11 C12 C1 -13.6(3) . . . . ? Ru1 C11 C12 C1 -60.78(16) . . . . ? N1 C11 C12 Ru1 -126.4(2) . . . . ? C4 C11 C12 Ru1 47.14(17) . . . . ? C2 C1 C12 C11 6.8(3) . . . . ? Ru1 C1 C12 C11 65.38(16) . . . . ? C2 C1 C12 Ru1 -58.61(17) . . . . ? C21 P1 C15 C20 -6.3(2) . . . . ? C27 P1 C15 C20 -109.91(19) . . . . ? Ru1 P1 C15 C20 117.27(17) . . . . ? C21 P1 C15 C16 169.19(16) . . . . ? C27 P1 C15 C16 65.56(18) . . . . ? Ru1 P1 C15 C16 -67.26(17) . . . . ? C20 C15 C16 C17 -0.4(3) . . . . ? P1 C15 C16 C17 -176.14(17) . . . . ? C15 C16 C17 C18 0.6(3) . . . . ? C16 C17 C18 C19 -0.6(4) . . . . ? C17 C18 C19 C20 0.3(4) . . . . ? C18 C19 C20 C15 -0.1(3) . . . . ? C16 C15 C20 C19 0.2(3) . . . . ? P1 C15 C20 C19 175.59(17) . . . . ? C27 P1 C21 C26 -8.80(19) . . . . ? C15 P1 C21 C26 -107.83(18) . . . . ? Ru1 P1 C21 C26 132.04(16) . . . . ? C27 P1 C21 C22 171.33(16) . . . . ? C15 P1 C21 C22 72.29(17) . . . . ? Ru1 P1 C21 C22 -47.83(18) . . . . ? C26 C21 C22 C23 1.8(3) . . . . ? P1 C21 C22 C23 -178.37(16) . . . . ? C21 C22 C23 C24 -1.9(3) . . . . ? C22 C23 C24 C25 0.5(3) . . . . ? C23 C24 C25 C26 1.0(4) . . . . ? C24 C25 C26 C21 -1.2(3) . . . . ? C22 C21 C26 C25 -0.2(3) . . . . ? P1 C21 C26 C25 179.94(17) . . . . ? C21 P1 C27 C32 110.88(18) . . . . ? C15 P1 C27 C32 -145.05(18) . . . . ? Ru1 P1 C27 C32 -23.9(2) . . . . ? C21 P1 C27 C28 -68.50(18) . . . . ? C15 P1 C27 C28 35.57(18) . . . . ? Ru1 P1 C27 C28 156.73(14) . . . . ? C32 C27 C28 C29 0.9(3) . . . . ? P1 C27 C28 C29 -179.67(17) . . . . ? C27 C28 C29 C30 0.0(3) . . . . ? C28 C29 C30 C31 -0.8(3) . . . . ? C29 C30 C31 C32 0.7(3) . . . . ? C30 C31 C32 C27 0.2(3) . . . . ? C28 C27 C32 C31 -1.0(3) . . . . ? P1 C27 C32 C31 179.64(16) . . . . ? C39 P2 C33 C38 27.8(2) . . . . ? C45 P2 C33 C38 131.79(19) . . . . ? Ru1 P2 C33 C38 -97.59(18) . . . . ? C39 P2 C33 C34 -152.99(16) . . . . ? C45 P2 C33 C34 -49.00(18) . . . . ? Ru1 P2 C33 C34 81.62(17) . . . . ? C38 C33 C34 C35 0.6(3) . . . . ? P2 C33 C34 C35 -178.67(16) . . . . ? C33 C34 C35 C36 -0.3(3) . . . . ? C34 C35 C36 C37 0.5(4) . . . . ? C35 C36 C37 C38 -1.1(4) . . . . ? C36 C37 C38 C33 1.4(4) . . . . ? C34 C33 C38 C37 -1.1(3) . . . . ? P2 C33 C38 C37 178.06(18) . . . . ? C45 P2 C39 C40 -171.09(17) . . . . ? C33 P2 C39 C40 -70.36(18) . . . . ? Ru1 P2 C39 C40 60.84(17) . . . . ? C45 P2 C39 C44 7.3(2) . . . . ? C33 P2 C39 C44 108.06(18) . . . . ? Ru1 P2 C39 C44 -120.74(17) . . . . ? C44 C39 C40 C41 -4.8(3) . . . . ? P2 C39 C40 C41 173.67(17) . . . . ? C39 C40 C41 C42 3.5(3) . . . . ? C40 C41 C42 C43 0.1(3) . . . . ? C41 C42 C43 C44 -2.4(3) . . . . ? C42 C43 C44 C39 0.9(3) . . . . ? C40 C39 C44 C43 2.7(3) . . . . ? P2 C39 C44 C43 -175.78(17) . . . . ? C39 P2 C45 C50 -122.15(18) . . . . ? C33 P2 C45 C50 133.56(18) . . . . ? Ru1 P2 C45 C50 1.4(2) . . . . ? C39 P2 C45 C46 58.7(2) . . . . ? C33 P2 C45 C46 -45.6(2) . . . . ? Ru1 P2 C45 C46 -177.71(16) . . . . ? C50 C45 C46 C47 0.5(4) . . . . ? P2 C45 C46 C47 179.62(18) . . . . ? C45 C46 C47 C48 -0.8(4) . . . . ? C46 C47 C48 C49 0.9(4) . . . . ? C47 C48 C49 C50 -0.9(3) . . . . ? C46 C45 C50 C49 -0.4(3) . . . . ? P2 C45 C50 C49 -179.52(17) . . . . ? C48 C49 C50 C45 0.6(3) . . . . ?