#------------------------------------------------------------------------------ #$Date: 2026-06-28 00:02:12 +0100 (Sun, 28 Jun 2026) $ #$Revision: 306670 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721168.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_7721168 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 Cl Ga N P2 Ru' _chemical_formula_sum 'C51 H47 Cl Ga N P2 Ru' _chemical_formula_weight 942.07 _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 99.6792(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0682(2) _cell_length_b 12.2007(2) _cell_length_c 31.5948(5) _cell_measurement_reflns_used 604 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 74.563 _cell_measurement_theta_min 2.837 _cell_volume 4205.82(12) _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 200(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _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 0.0815 _diffrn_reflns_av_unetI/netI 0.0391 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 61356 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.563 _diffrn_reflns_theta_min 2.837 _exptl_absorpt_coefficient_mu 5.276 _exptl_absorpt_correction_T_max 0.615 _exptl_absorpt_correction_T_min 0.372 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Sadabs _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.488 _exptl_crystal_description 'prism frag' _exptl_crystal_F_000 1928 _exptl_crystal_size_max 0.234 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.102 _refine_diff_density_max 0.836 _refine_diff_density_min -0.395 _refine_diff_density_rms 0.076 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 517 _refine_ls_number_reflns 8612 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0349 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+4.0914P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0715 _refine_ls_wR_factor_ref 0.0764 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7095 _reflns_number_total 8612 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00915h2.cif _cod_data_source_block RuGa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7721168 _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 0.372 _shelx_estimated_absorpt_t_max 0.615 _shelx_res_file ; TITL B_VM_006_final in P2(1)/n B_VM_006_final.res created by SHELXL-2018/3 at 15:27:20 on 29-Jan-2020 CELL 1.54178 11.06820 12.20070 31.59480 90.0000 99.6792 90.0000 ZERR 4.00 0.00020 0.00020 0.00050 0.0000 0.0009 0.0000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H Cl Ga N P Ru UNIT 204 188 4 4 4 8 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! MERG 2 ACTA L.S. 3000 OMIT 2 3 14 BOND $H FMAP 2 PLAN 5 SIZE .234 .120 .102 HTAB TEMP -73.15 WGHT 0.025800 4.091400 FVAR 0.08142 RU1 7 0.520932 0.384192 0.389538 11.00000 0.02094 0.01790 = 0.01770 -0.00172 0.00326 0.00070 P1 6 0.509629 0.193763 0.382300 11.00000 0.02505 0.01879 = 0.02294 -0.00201 0.00349 -0.00002 P2 6 0.607077 0.424206 0.329431 11.00000 0.02259 0.01947 = 0.01945 -0.00063 0.00358 0.00028 N1 5 0.310732 0.543574 0.435530 11.00000 0.02837 0.02024 = 0.02025 -0.00212 0.00931 0.00079 C52 1 0.342637 0.399039 0.350100 11.00000 0.02436 0.02825 = 0.02739 -0.00008 0.00165 0.00140 AFIX 137 H52A 2 0.280033 0.405508 0.368515 11.00000 -1.50000 H52B 2 0.326127 0.333927 0.331883 11.00000 -1.50000 H52C 2 0.340747 0.464427 0.331986 11.00000 -1.50000 AFIX 0 C1 1 0.255692 0.461719 0.456751 11.00000 0.03310 0.02140 = 0.02222 -0.00508 0.00966 -0.00178 C2 1 0.136156 0.458306 0.465669 11.00000 0.03314 0.03086 = 0.02669 -0.00489 0.01098 0.00138 AFIX 43 H2 2 0.078819 0.514379 0.455721 11.00000 -1.20000 AFIX 0 C3 1 0.104054 0.371908 0.489137 11.00000 0.03824 0.03406 = 0.03743 -0.00926 0.01858 -0.01015 AFIX 43 H3 2 0.023066 0.368796 0.495343 11.00000 -1.20000 AFIX 0 C4 1 0.185709 0.288651 0.504192 11.00000 0.05873 0.02744 = 0.03446 0.00131 0.02603 -0.01001 AFIX 43 H4 2 0.160506 0.230843 0.520874 11.00000 -1.20000 AFIX 0 C5 1 0.304161 0.289591 0.494941 11.00000 0.05406 0.02273 = 0.02482 0.00162 0.01342 -0.00044 AFIX 43 H5 2 0.360429 0.232877 0.505103 11.00000 -1.20000 AFIX 0 C6 1 0.338553 0.375439 0.470463 11.00000 0.03516 0.01953 = 0.02144 -0.00164 0.00857 -0.00100 C7 1 0.451783 0.405520 0.456349 11.00000 0.03363 0.02169 = 0.01696 -0.00239 0.00623 0.00030 C8 1 0.569996 0.360065 0.462317 11.00000 0.03384 0.02618 = 0.01918 -0.00214 0.00202 0.00601 AFIX 43 H8 2 0.584627 0.289569 0.474904 11.00000 -1.20000 AFIX 0 C9 1 0.666757 0.419668 0.449519 11.00000 0.02532 0.02940 = 0.02157 -0.00813 -0.00136 0.00307 AFIX 43 H9 2 0.748984 0.395090 0.457139 11.00000 -1.20000 AFIX 0 C10 1 0.640113 0.515799 0.425373 11.00000 0.02957 0.02378 = 0.02326 -0.00749 0.00637 -0.00394 AFIX 43 H10 2 0.704839 0.552897 0.415069 11.00000 -1.20000 AFIX 0 C11 1 0.520239 0.559336 0.415854 11.00000 0.03098 0.01796 = 0.02191 -0.00119 0.00745 -0.00236 AFIX 43 H11 2 0.502324 0.619313 0.396649 11.00000 -1.20000 AFIX 0 C12 1 0.427574 0.511235 0.435684 11.00000 0.02760 0.01834 = 0.01736 -0.00260 0.00547 -0.00108 C14 1 0.394122 0.133872 0.411168 11.00000 0.03354 0.02121 = 0.02484 -0.00227 0.00482 -0.00235 C15 1 0.272750 0.165621 0.399759 11.00000 0.03434 0.02807 = 0.03368 0.00683 0.01125 0.00079 AFIX 43 H15 2 0.252111 0.222744 0.379394 11.00000 -1.20000 AFIX 0 C16 1 0.180084 0.114583 0.417864 11.00000 0.03297 0.03895 = 0.03889 0.00348 0.01239 0.00113 AFIX 43 H16 2 0.096846 0.134257 0.408475 11.00000 -1.20000 AFIX 0 C17 1 0.208825 0.037135 0.448768 11.00000 0.04246 0.03220 = 0.03846 -0.00248 0.01490 -0.01273 AFIX 43 H17 2 0.145800 0.002615 0.460952 11.00000 -1.20000 AFIX 0 C18 1 0.328976 0.008811 0.462368 11.00000 0.05978 0.02695 = 0.03470 0.00845 0.00735 -0.00996 AFIX 43 H18 2 0.349087 -0.043608 0.484674 11.00000 -1.20000 AFIX 0 C19 1 0.421297 0.056049 0.443830 11.00000 0.03838 0.02928 = 0.03204 0.00351 0.00092 -0.00511 AFIX 43 H19 2 0.504079 0.035265 0.453447 11.00000 -1.20000 AFIX 0 C20 1 0.471255 0.128418 0.328950 11.00000 0.03542 0.01886 = 0.02703 -0.00082 0.00540 -0.00159 C21 1 0.354854 0.090713 0.311100 11.00000 0.04320 0.04061 = 0.03083 -0.00363 0.00643 -0.01662 AFIX 43 H21 2 0.289427 0.096252 0.326970 11.00000 -1.20000 AFIX 0 C22 1 0.334122 0.045163 0.270290 11.00000 0.07069 0.05071 = 0.03187 -0.00579 0.00133 -0.02872 AFIX 43 H22 2 0.253893 0.022068 0.258017 11.00000 -1.20000 AFIX 0 C23 1 0.428749 0.033120 0.247410 11.00000 0.10845 0.03346 = 0.02776 -0.01034 0.01539 -0.01511 AFIX 43 H23 2 0.414237 0.000068 0.219795 11.00000 -1.20000 AFIX 0 C24 1 0.544642 0.069168 0.264690 11.00000 0.07674 0.03389 = 0.03549 -0.00122 0.02442 0.00982 AFIX 43 H24 2 0.609799 0.061981 0.248777 11.00000 -1.20000 AFIX 0 C25 1 0.566175 0.115874 0.305248 11.00000 0.04471 0.02693 = 0.03547 0.00267 0.01317 0.00522 AFIX 43 H25 2 0.646488 0.139663 0.317084 11.00000 -1.20000 AFIX 0 C26 1 0.646699 0.111326 0.402776 11.00000 0.02980 0.02319 = 0.02991 -0.00065 0.00303 0.00447 C27 1 0.643138 -0.003023 0.397096 11.00000 0.04524 0.02382 = 0.04335 -0.00473 -0.00430 0.00396 AFIX 43 H27 2 0.570244 -0.037143 0.382962 11.00000 -1.20000 AFIX 0 C28 1 0.745066 -0.065822 0.411966 11.00000 0.05573 0.02369 = 0.04943 -0.00263 -0.00183 0.01172 AFIX 43 H28 2 0.741497 -0.143109 0.408315 11.00000 -1.20000 AFIX 0 C29 1 0.852284 -0.017438 0.432113 11.00000 0.03551 0.03301 = 0.04865 0.00406 0.00488 0.01401 AFIX 43 H29 2 0.922974 -0.060896 0.441428 11.00000 -1.20000 AFIX 0 C30 1 0.856039 0.094253 0.438612 11.00000 0.02475 0.04198 = 0.04239 -0.00262 0.00481 0.00297 AFIX 43 H30 2 0.928490 0.127717 0.453421 11.00000 -1.20000 AFIX 0 C31 1 0.754039 0.157771 0.423528 11.00000 0.02980 0.02498 = 0.03583 -0.00222 0.01051 0.00021 AFIX 43 H31 2 0.758186 0.234921 0.427576 11.00000 -1.20000 AFIX 0 C32 1 0.637920 0.573030 0.326590 11.00000 0.03518 0.02339 = 0.02176 -0.00055 0.01028 0.00040 C33 1 0.754139 0.617132 0.329460 11.00000 0.03907 0.02609 = 0.03537 0.00145 0.00342 -0.00436 AFIX 43 H33 2 0.823808 0.570553 0.334888 11.00000 -1.20000 AFIX 0 C34 1 0.769685 0.729466 0.324439 11.00000 0.05119 0.03061 = 0.04373 0.00300 0.00678 -0.01068 AFIX 43 H34 2 0.849972 0.758688 0.326326 11.00000 -1.20000 AFIX 0 C35 1 0.670545 0.798279 0.316812 11.00000 0.06465 0.02163 = 0.04310 0.00442 0.01840 -0.00286 AFIX 43 H35 2 0.681994 0.874749 0.313428 11.00000 -1.20000 AFIX 0 C36 1 0.553810 0.755671 0.314078 11.00000 0.06193 0.02891 = 0.03973 0.01073 0.02559 0.01517 AFIX 43 H36 2 0.484862 0.803142 0.308945 11.00000 -1.20000 AFIX 0 C37 1 0.536637 0.643429 0.318807 11.00000 0.04077 0.02825 = 0.03415 0.00715 0.01667 0.00552 AFIX 43 H37 2 0.456112 0.614636 0.316748 11.00000 -1.20000 AFIX 0 C38 1 0.758367 0.363611 0.328484 11.00000 0.02478 0.01923 = 0.02582 0.00163 0.00733 -0.00005 C39 1 0.849297 0.372043 0.365000 11.00000 0.02831 0.02726 = 0.02860 -0.00252 0.00535 0.00116 AFIX 43 H39 2 0.831277 0.407944 0.389885 11.00000 -1.20000 AFIX 0 C40 1 0.964543 0.328920 0.365279 11.00000 0.02803 0.03274 = 0.03936 -0.00104 0.00058 0.00352 AFIX 43 H40 2 1.025770 0.336442 0.390065 11.00000 -1.20000 AFIX 0 C41 1 0.991078 0.274828 0.329586 11.00000 0.02901 0.04142 = 0.04702 -0.00221 0.00893 0.01059 AFIX 43 H41 2 1.070604 0.245414 0.329700 11.00000 -1.20000 AFIX 0 C42 1 0.902720 0.263759 0.294155 11.00000 0.04353 0.04306 = 0.03802 -0.00762 0.01492 0.01204 AFIX 43 H42 2 0.920523 0.224655 0.269939 11.00000 -1.20000 AFIX 0 C43 1 0.787417 0.308774 0.293023 11.00000 0.03303 0.03250 = 0.02709 -0.00419 0.00405 0.00382 AFIX 43 H43 2 0.727689 0.302090 0.267779 11.00000 -1.20000 AFIX 0 C44 1 0.532361 0.410299 0.272541 11.00000 0.03053 0.02436 = 0.01950 -0.00166 0.00286 0.00397 C45 1 0.436064 0.339413 0.258886 11.00000 0.03127 0.02859 = 0.02934 -0.00442 0.00443 0.00561 AFIX 43 H45 2 0.405288 0.294516 0.279222 11.00000 -1.20000 AFIX 0 C46 1 0.383756 0.333161 0.215653 11.00000 0.03956 0.03970 = 0.03222 -0.01142 -0.00399 0.00227 AFIX 43 H46 2 0.316985 0.284859 0.206771 11.00000 -1.20000 AFIX 0 C47 1 0.428658 0.397008 0.185606 11.00000 0.05842 0.03881 = 0.02417 -0.00387 -0.00443 0.01343 AFIX 43 H47 2 0.392333 0.393153 0.156180 11.00000 -1.20000 AFIX 0 C48 1 0.525626 0.465755 0.198436 11.00000 0.06441 0.03739 = 0.02483 0.00598 0.00737 0.00492 AFIX 43 H48 2 0.557510 0.508653 0.177766 11.00000 -1.20000 AFIX 0 C49 1 0.577541 0.473108 0.241433 11.00000 0.04624 0.03515 = 0.02712 0.00011 0.00471 -0.00105 AFIX 43 H49 2 0.644617 0.521323 0.249954 11.00000 -1.20000 AFIX 0 GA1 4 0.224485 0.677244 0.410052 11.00000 0.02824 0.02222 = 0.02589 0.00202 0.00513 0.00042 CL1 3 0.157666 0.750602 0.468197 11.00000 0.04512 0.02589 = 0.04139 0.00000 0.02153 0.00306 C50 1 0.341512 0.783639 0.393278 11.00000 0.03985 0.02281 = 0.04721 0.00694 0.01859 0.00174 AFIX 137 H50A 2 0.366542 0.759935 0.366404 11.00000 -1.50000 H50B 2 0.413732 0.788100 0.415893 11.00000 -1.50000 H50C 2 0.302526 0.855852 0.389186 11.00000 -1.50000 AFIX 0 C51 1 0.078616 0.625852 0.370786 11.00000 0.04753 0.04527 = 0.04093 0.00749 -0.01430 -0.01213 AFIX 137 H51A 2 0.077699 0.657848 0.342283 11.00000 -1.50000 H51B 2 0.004692 0.648342 0.381761 11.00000 -1.50000 H51C 2 0.080747 0.545748 0.368742 11.00000 -1.50000 AFIX 0 HKLF 4 REM B_VM_006_final in P2(1)/n REM wR2 = 0.076438, GooF = S = 1.06265, Restrained GooF = 1.06265 for all data REM R1 = 0.034855 for 7095 Fo > 4sig(Fo) and 0.048532 for all 8612 data REM 517 parameters refined using 0 restraints END WGHT 0.0258 4.1119 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.836, deepest hole -0.395, 1-sigma level 0.076 Q1 1 0.4567 0.3542 0.3968 11.00000 0.05 0.84 Q2 1 0.1216 0.3986 0.4675 11.00000 0.05 0.48 Q3 1 0.5605 0.4012 0.3476 11.00000 0.05 0.42 Q4 1 0.3936 0.3810 0.4634 11.00000 0.05 0.36 Q5 1 0.5723 0.4148 0.3027 11.00000 0.05 0.35 ; _shelx_res_checksum 64183 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 0.52093(2) 0.38419(2) 0.38954(2) 0.01885(6) Uani 1 1 d . . . . . P1 P 0.50963(7) 0.19376(6) 0.38230(2) 0.02232(15) Uani 1 1 d . . . . . P2 P 0.60708(7) 0.42421(6) 0.32943(2) 0.02050(14) Uani 1 1 d . . . . . N1 N 0.3107(2) 0.54357(19) 0.43553(7) 0.0224(5) Uani 1 1 d . . . . . C52 C 0.3426(3) 0.3990(3) 0.35010(9) 0.0270(6) Uani 1 1 d . . . . . H52A H 0.280033 0.405508 0.368515 0.040 Uiso 1 1 calc R U . . . H52B H 0.326127 0.333927 0.331883 0.040 Uiso 1 1 calc R U . . . H52C H 0.340747 0.464427 0.331986 0.040 Uiso 1 1 calc R U . . . C1 C 0.2557(3) 0.4617(2) 0.45675(9) 0.0250(6) Uani 1 1 d . . . . . C2 C 0.1362(3) 0.4583(3) 0.46567(10) 0.0295(7) Uani 1 1 d . . . . . H2 H 0.078819 0.514379 0.455721 0.035 Uiso 1 1 calc R U . . . C3 C 0.1041(3) 0.3719(3) 0.48914(11) 0.0352(7) Uani 1 1 d . . . . . H3 H 0.023066 0.368796 0.495343 0.042 Uiso 1 1 calc R U . . . C4 C 0.1857(4) 0.2887(3) 0.50419(11) 0.0381(8) Uani 1 1 d . . . . . H4 H 0.160506 0.230843 0.520874 0.046 Uiso 1 1 calc R U . . . C5 C 0.3042(3) 0.2896(3) 0.49494(10) 0.0331(7) Uani 1 1 d . . . . . H5 H 0.360429 0.232877 0.505103 0.040 Uiso 1 1 calc R U . . . C6 C 0.3386(3) 0.3754(2) 0.47046(9) 0.0249(6) Uani 1 1 d . . . . . C7 C 0.4518(3) 0.4055(2) 0.45635(9) 0.0239(6) Uani 1 1 d . . . . . C8 C 0.5700(3) 0.3601(3) 0.46232(9) 0.0267(6) Uani 1 1 d . . . . . H8 H 0.584627 0.289569 0.474904 0.032 Uiso 1 1 calc R U . . . C9 C 0.6668(3) 0.4197(3) 0.44952(9) 0.0260(6) Uani 1 1 d . . . . . H9 H 0.748984 0.395090 0.457139 0.031 Uiso 1 1 calc R U . . . C10 C 0.6401(3) 0.5158(2) 0.42537(9) 0.0253(6) Uani 1 1 d . . . . . H10 H 0.704839 0.552897 0.415069 0.030 Uiso 1 1 calc R U . . . C11 C 0.5202(3) 0.5593(2) 0.41585(9) 0.0233(6) Uani 1 1 d . . . . . H11 H 0.502324 0.619313 0.396649 0.028 Uiso 1 1 calc R U . . . C12 C 0.4276(3) 0.5112(2) 0.43568(8) 0.0209(6) Uani 1 1 d . . . . . C14 C 0.3941(3) 0.1339(2) 0.41117(9) 0.0265(6) Uani 1 1 d . . . . . C15 C 0.2727(3) 0.1656(3) 0.39976(10) 0.0314(7) Uani 1 1 d . . . . . H15 H 0.252111 0.222744 0.379394 0.038 Uiso 1 1 calc R U . . . C16 C 0.1801(3) 0.1146(3) 0.41786(11) 0.0362(7) Uani 1 1 d . . . . . H16 H 0.096846 0.134257 0.408475 0.043 Uiso 1 1 calc R U . . . C17 C 0.2088(3) 0.0371(3) 0.44877(11) 0.0368(8) Uani 1 1 d . . . . . H17 H 0.145800 0.002615 0.460952 0.044 Uiso 1 1 calc R U . . . C18 C 0.3290(4) 0.0088(3) 0.46237(11) 0.0405(8) Uani 1 1 d . . . . . H18 H 0.349087 -0.043608 0.484674 0.049 Uiso 1 1 calc R U . . . C19 C 0.4213(3) 0.0560(3) 0.44383(10) 0.0338(7) Uani 1 1 d . . . . . H19 H 0.504079 0.035265 0.453447 0.041 Uiso 1 1 calc R U . . . C20 C 0.4713(3) 0.1284(2) 0.32895(9) 0.0271(6) Uani 1 1 d . . . . . C21 C 0.3549(3) 0.0907(3) 0.31110(11) 0.0382(8) Uani 1 1 d . . . . . H21 H 0.289427 0.096252 0.326970 0.046 Uiso 1 1 calc R U . . . C22 C 0.3341(4) 0.0452(3) 0.27029(12) 0.0519(11) Uani 1 1 d . . . . . H22 H 0.253893 0.022068 0.258017 0.062 Uiso 1 1 calc R U . . . C23 C 0.4287(5) 0.0331(3) 0.24741(12) 0.0561(12) Uani 1 1 d . . . . . H23 H 0.414237 0.000068 0.219795 0.067 Uiso 1 1 calc R U . . . C24 C 0.5446(4) 0.0692(3) 0.26469(12) 0.0470(10) Uani 1 1 d . . . . . H24 H 0.609799 0.061981 0.248777 0.056 Uiso 1 1 calc R U . . . C25 C 0.5662(3) 0.1159(3) 0.30525(11) 0.0350(7) Uani 1 1 d . . . . . H25 H 0.646488 0.139663 0.317084 0.042 Uiso 1 1 calc R U . . . C26 C 0.6467(3) 0.1113(3) 0.40278(10) 0.0279(6) Uani 1 1 d . . . . . C27 C 0.6431(3) -0.0030(3) 0.39710(12) 0.0388(8) Uani 1 1 d . . . . . H27 H 0.570244 -0.037143 0.382962 0.047 Uiso 1 1 calc R U . . . C28 C 0.7451(4) -0.0658(3) 0.41197(12) 0.0442(9) Uani 1 1 d . . . . . H28 H 0.741497 -0.143109 0.408315 0.053 Uiso 1 1 calc R U . . . C29 C 0.8523(3) -0.0174(3) 0.43211(12) 0.0393(8) Uani 1 1 d . . . . . H29 H 0.922974 -0.060896 0.441428 0.047 Uiso 1 1 calc R U . . . C30 C 0.8560(3) 0.0943(3) 0.43861(11) 0.0365(8) Uani 1 1 d . . . . . H30 H 0.928490 0.127717 0.453421 0.044 Uiso 1 1 calc R U . . . C31 C 0.7540(3) 0.1578(3) 0.42353(10) 0.0296(7) Uani 1 1 d . . . . . H31 H 0.758186 0.234921 0.427576 0.036 Uiso 1 1 calc R U . . . C32 C 0.6379(3) 0.5730(2) 0.32659(9) 0.0261(6) Uani 1 1 d . . . . . C33 C 0.7541(3) 0.6171(3) 0.32946(10) 0.0338(7) Uani 1 1 d . . . . . H33 H 0.823808 0.570553 0.334888 0.041 Uiso 1 1 calc R U . . . C34 C 0.7697(4) 0.7295(3) 0.32444(12) 0.0420(9) Uani 1 1 d . . . . . H34 H 0.849972 0.758688 0.326326 0.050 Uiso 1 1 calc R U . . . C35 C 0.6705(4) 0.7983(3) 0.31681(12) 0.0420(9) Uani 1 1 d . . . . . H35 H 0.681994 0.874749 0.313428 0.050 Uiso 1 1 calc R U . . . C36 C 0.5538(4) 0.7557(3) 0.31408(11) 0.0416(9) Uani 1 1 d . . . . . H36 H 0.484862 0.803142 0.308945 0.050 Uiso 1 1 calc R U . . . C37 C 0.5366(3) 0.6434(3) 0.31881(10) 0.0332(7) Uani 1 1 d . . . . . H37 H 0.456112 0.614636 0.316748 0.040 Uiso 1 1 calc R U . . . C38 C 0.7584(3) 0.3636(2) 0.32848(9) 0.0229(6) Uani 1 1 d . . . . . C39 C 0.8493(3) 0.3720(3) 0.36500(10) 0.0280(6) Uani 1 1 d . . . . . H39 H 0.831277 0.407944 0.389885 0.034 Uiso 1 1 calc R U . . . C40 C 0.9645(3) 0.3289(3) 0.36528(11) 0.0340(7) Uani 1 1 d . . . . . H40 H 1.025770 0.336442 0.390065 0.041 Uiso 1 1 calc R U . . . C41 C 0.9911(3) 0.2748(3) 0.32959(12) 0.0389(8) Uani 1 1 d . . . . . H41 H 1.070604 0.245414 0.329700 0.047 Uiso 1 1 calc R U . . . C42 C 0.9027(3) 0.2638(3) 0.29415(12) 0.0406(8) Uani 1 1 d . . . . . H42 H 0.920523 0.224655 0.269939 0.049 Uiso 1 1 calc R U . . . C43 C 0.7874(3) 0.3088(3) 0.29302(10) 0.0310(7) Uani 1 1 d . . . . . H43 H 0.727689 0.302090 0.267779 0.037 Uiso 1 1 calc R U . . . C44 C 0.5324(3) 0.4103(2) 0.27254(9) 0.0250(6) Uani 1 1 d . . . . . C45 C 0.4361(3) 0.3394(3) 0.25889(10) 0.0298(7) Uani 1 1 d . . . . . H45 H 0.405288 0.294516 0.279222 0.036 Uiso 1 1 calc R U . . . C46 C 0.3838(3) 0.3332(3) 0.21565(11) 0.0383(8) Uani 1 1 d . . . . . H46 H 0.316985 0.284859 0.206771 0.046 Uiso 1 1 calc R U . . . C47 C 0.4287(4) 0.3970(3) 0.18561(11) 0.0418(9) Uani 1 1 d . . . . . H47 H 0.392333 0.393153 0.156180 0.050 Uiso 1 1 calc R U . . . C48 C 0.5256(4) 0.4658(3) 0.19844(11) 0.0422(9) Uani 1 1 d . . . . . H48 H 0.557510 0.508653 0.177766 0.051 Uiso 1 1 calc R U . . . C49 C 0.5775(3) 0.4731(3) 0.24143(10) 0.0363(8) Uani 1 1 d . . . . . H49 H 0.644617 0.521323 0.249954 0.044 Uiso 1 1 calc R U . . . Ga1 Ga 0.22449(3) 0.67724(3) 0.41005(2) 0.02538(9) Uani 1 1 d . . . . . Cl1 Cl 0.15767(8) 0.75060(6) 0.46820(3) 0.03582(18) Uani 1 1 d . . . . . C50 C 0.3415(3) 0.7836(3) 0.39328(12) 0.0353(7) Uani 1 1 d . . . . . H50A H 0.366542 0.759935 0.366404 0.053 Uiso 1 1 calc R U . . . H50B H 0.413732 0.788100 0.415893 0.053 Uiso 1 1 calc R U . . . H50C H 0.302526 0.855852 0.389186 0.053 Uiso 1 1 calc R U . . . C51 C 0.0786(4) 0.6259(3) 0.37079(12) 0.0471(9) Uani 1 1 d . . . . . H51A H 0.077699 0.657848 0.342283 0.071 Uiso 1 1 calc R U . . . H51B H 0.004692 0.648342 0.381761 0.071 Uiso 1 1 calc R U . . . H51C H 0.080747 0.545748 0.368742 0.071 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 0.02094(10) 0.01790(10) 0.01770(10) -0.00172(8) 0.00326(7) 0.00070(8) P1 0.0251(4) 0.0188(3) 0.0229(3) -0.0020(3) 0.0035(3) 0.0000(3) P2 0.0226(3) 0.0195(3) 0.0194(3) -0.0006(3) 0.0036(3) 0.0003(3) N1 0.0284(13) 0.0202(12) 0.0202(11) -0.0021(9) 0.0093(9) 0.0008(10) C52 0.0244(14) 0.0282(16) 0.0274(14) -0.0001(12) 0.0017(11) 0.0014(12) C1 0.0331(16) 0.0214(14) 0.0222(14) -0.0051(11) 0.0097(12) -0.0018(12) C2 0.0331(17) 0.0309(16) 0.0267(15) -0.0049(13) 0.0110(13) 0.0014(13) C3 0.0382(18) 0.0341(18) 0.0374(17) -0.0093(14) 0.0186(14) -0.0101(15) C4 0.059(2) 0.0274(17) 0.0345(17) 0.0013(14) 0.0260(16) -0.0100(16) C5 0.054(2) 0.0227(15) 0.0248(15) 0.0016(12) 0.0134(14) -0.0004(14) C6 0.0352(16) 0.0195(14) 0.0214(13) -0.0016(11) 0.0086(11) -0.0010(12) C7 0.0336(16) 0.0217(15) 0.0170(13) -0.0024(11) 0.0062(11) 0.0003(12) C8 0.0338(16) 0.0262(16) 0.0192(13) -0.0021(11) 0.0020(11) 0.0060(12) C9 0.0253(15) 0.0294(16) 0.0216(14) -0.0081(12) -0.0014(11) 0.0031(12) C10 0.0296(16) 0.0238(15) 0.0233(14) -0.0075(11) 0.0064(11) -0.0039(12) C11 0.0310(15) 0.0180(14) 0.0219(14) -0.0012(11) 0.0074(11) -0.0024(11) C12 0.0276(15) 0.0183(13) 0.0174(13) -0.0026(10) 0.0055(11) -0.0011(11) C14 0.0335(16) 0.0212(15) 0.0248(14) -0.0023(11) 0.0048(12) -0.0024(12) C15 0.0343(17) 0.0281(16) 0.0337(17) 0.0068(13) 0.0112(13) 0.0008(13) C16 0.0330(17) 0.0390(19) 0.0389(18) 0.0035(15) 0.0124(14) 0.0011(15) C17 0.042(2) 0.0322(18) 0.0385(18) -0.0025(14) 0.0149(15) -0.0127(15) C18 0.060(2) 0.0270(17) 0.0347(18) 0.0084(14) 0.0074(16) -0.0100(16) C19 0.0384(18) 0.0293(17) 0.0320(17) 0.0035(13) 0.0009(13) -0.0051(14) C20 0.0354(16) 0.0189(14) 0.0270(14) -0.0008(12) 0.0054(12) -0.0016(12) C21 0.043(2) 0.041(2) 0.0308(17) -0.0036(14) 0.0064(14) -0.0166(16) C22 0.071(3) 0.051(2) 0.0319(19) -0.0058(17) 0.0013(18) -0.029(2) C23 0.108(4) 0.033(2) 0.0278(18) -0.0103(15) 0.015(2) -0.015(2) C24 0.077(3) 0.0339(19) 0.0355(19) -0.0012(15) 0.0244(19) 0.0098(19) C25 0.0447(19) 0.0269(16) 0.0355(17) 0.0027(14) 0.0132(14) 0.0052(15) C26 0.0298(15) 0.0232(15) 0.0299(15) -0.0007(12) 0.0030(12) 0.0045(13) C27 0.045(2) 0.0238(16) 0.0434(19) -0.0047(14) -0.0043(15) 0.0040(15) C28 0.056(2) 0.0237(17) 0.049(2) -0.0026(15) -0.0018(17) 0.0117(16) C29 0.0355(19) 0.0330(18) 0.049(2) 0.0041(15) 0.0049(15) 0.0140(15) C30 0.0248(16) 0.042(2) 0.0424(18) -0.0026(15) 0.0048(13) 0.0030(14) C31 0.0298(16) 0.0250(15) 0.0358(17) -0.0022(13) 0.0105(13) 0.0002(13) C32 0.0352(17) 0.0234(14) 0.0218(14) -0.0006(11) 0.0103(12) 0.0004(12) C33 0.0391(18) 0.0261(16) 0.0354(17) 0.0015(14) 0.0034(13) -0.0044(14) C34 0.051(2) 0.0306(19) 0.044(2) 0.0030(15) 0.0068(16) -0.0107(16) C35 0.065(3) 0.0216(16) 0.043(2) 0.0044(14) 0.0184(18) -0.0029(16) C36 0.062(2) 0.0289(17) 0.0397(19) 0.0107(15) 0.0256(17) 0.0152(17) C37 0.0408(19) 0.0282(17) 0.0341(17) 0.0071(13) 0.0167(14) 0.0055(14) C38 0.0248(14) 0.0192(14) 0.0258(14) 0.0016(11) 0.0073(11) -0.0001(11) C39 0.0283(15) 0.0273(16) 0.0286(15) -0.0025(12) 0.0054(12) 0.0012(13) C40 0.0280(16) 0.0327(17) 0.0394(18) -0.0010(14) 0.0006(13) 0.0035(13) C41 0.0290(17) 0.041(2) 0.047(2) -0.0022(16) 0.0089(15) 0.0106(15) C42 0.044(2) 0.043(2) 0.0380(18) -0.0076(16) 0.0149(15) 0.0120(16) C43 0.0330(17) 0.0325(17) 0.0271(15) -0.0042(13) 0.0041(13) 0.0038(13) C44 0.0305(15) 0.0244(15) 0.0195(13) -0.0017(11) 0.0029(11) 0.0040(12) C45 0.0313(16) 0.0286(16) 0.0293(16) -0.0044(13) 0.0044(12) 0.0056(13) C46 0.0396(19) 0.0397(19) 0.0322(17) -0.0114(15) -0.0040(14) 0.0023(15) C47 0.058(2) 0.039(2) 0.0242(16) -0.0039(14) -0.0044(15) 0.0134(17) C48 0.064(3) 0.037(2) 0.0248(16) 0.0060(14) 0.0074(16) 0.0049(18) C49 0.046(2) 0.0352(18) 0.0271(16) 0.0001(13) 0.0047(14) -0.0010(15) Ga1 0.0282(2) 0.02222(18) 0.02589(19) 0.00202(14) 0.00513(14) 0.00042(15) Cl1 0.0451(5) 0.0259(4) 0.0414(4) 0.0000(3) 0.0215(3) 0.0031(3) C50 0.0398(19) 0.0228(16) 0.0472(19) 0.0069(14) 0.0186(15) 0.0017(14) C51 0.048(2) 0.045(2) 0.0409(19) 0.0075(17) -0.0143(16) -0.0121(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga -1.2846 0.7763 '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' 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' 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 C52 Ru1 C10 129.09(11) . . ? C52 Ru1 C8 129.05(11) . . ? C10 Ru1 C8 64.42(11) . . ? C52 Ru1 C11 94.17(11) . . ? C10 Ru1 C11 36.18(11) . . ? C8 Ru1 C11 76.73(11) . . ? C52 Ru1 C9 154.39(11) . . ? C10 Ru1 C9 35.72(11) . . ? C8 Ru1 C9 35.62(11) . . ? C11 Ru1 C9 64.74(11) . . ? C52 Ru1 P2 88.36(8) . . ? C10 Ru1 P2 88.56(8) . . ? C8 Ru1 P2 142.12(8) . . ? C11 Ru1 P2 97.34(7) . . ? C9 Ru1 P2 107.79(8) . . ? C52 Ru1 P1 89.90(9) . . ? C10 Ru1 P1 140.68(8) . . ? C8 Ru1 P1 88.29(8) . . ? C11 Ru1 P1 163.51(7) . . ? C9 Ru1 P1 106.54(8) . . ? P2 Ru1 P1 98.75(3) . . ? C52 Ru1 C7 95.96(11) . . ? C10 Ru1 C7 74.04(10) . . ? C8 Ru1 C7 34.95(10) . . ? C11 Ru1 C7 63.57(10) . . ? C9 Ru1 C7 62.40(10) . . ? P2 Ru1 C7 160.63(7) . . ? P1 Ru1 C7 100.13(7) . . ? C52 Ru1 C12 81.69(10) . . ? C10 Ru1 C12 61.64(10) . . ? C8 Ru1 C12 62.64(10) . . ? C11 Ru1 C12 34.33(9) . . ? C9 Ru1 C12 72.70(10) . . ? P2 Ru1 C12 128.50(7) . . ? P1 Ru1 C12 131.38(7) . . ? C7 Ru1 C12 34.74(9) . . ? C14 P1 C26 102.03(14) . . ? C14 P1 C20 102.02(14) . . ? C26 P1 C20 97.70(14) . . ? C14 P1 Ru1 112.11(10) . . ? C26 P1 Ru1 118.73(10) . . ? C20 P1 Ru1 121.24(10) . . ? C38 P2 C32 102.59(14) . . ? C38 P2 C44 101.92(13) . . ? C32 P2 C44 95.65(13) . . ? C38 P2 Ru1 115.53(9) . . ? C32 P2 Ru1 110.55(9) . . ? C44 P2 Ru1 126.67(10) . . ? C12 N1 C1 106.5(2) . . ? C12 N1 Ga1 129.38(19) . . ? C1 N1 Ga1 124.1(2) . . ? Ru1 C52 H52A 109.5 . . ? Ru1 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Ru1 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N1 C1 C2 128.4(3) . . ? N1 C1 C6 111.5(3) . . ? C2 C1 C6 120.2(3) . . ? C3 C2 C1 118.2(3) . . ? C3 C2 H2 120.9 . . ? C1 C2 H2 120.9 . . ? C2 C3 C4 122.3(3) . . ? C2 C3 H3 118.8 . . ? C4 C3 H3 118.8 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 118.6(3) . . ? C4 C5 H5 120.7 . . ? C6 C5 H5 120.7 . . ? C5 C6 C1 120.4(3) . . ? C5 C6 C7 133.9(3) . . ? C1 C6 C7 105.5(3) . . ? C8 C7 C6 134.0(3) . . ? C8 C7 C12 120.6(3) . . ? C6 C7 C12 105.1(3) . . ? C8 C7 Ru1 69.16(16) . . ? C6 C7 Ru1 132.1(2) . . ? C12 C7 Ru1 76.13(15) . . ? C7 C8 C9 119.6(3) . . ? C7 C8 Ru1 75.89(16) . . ? C9 C8 Ru1 73.08(16) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? Ru1 C8 H8 122.1 . . ? C10 C9 C8 119.1(3) . . ? C10 C9 Ru1 69.95(16) . . ? C8 C9 Ru1 71.30(16) . . ? C10 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? Ru1 C9 H9 130.9 . . ? C9 C10 C11 122.3(3) . . ? C9 C10 Ru1 74.33(17) . . ? C11 C10 Ru1 73.28(17) . . ? C9 C10 H10 118.9 . . ? C11 C10 H10 118.9 . . ? Ru1 C10 H10 125.3 . . ? C10 C11 C12 118.3(3) . . ? C10 C11 Ru1 70.54(16) . . ? C12 C11 Ru1 79.69(17) . . ? C10 C11 H11 120.9 . . ? C12 C11 H11 120.9 . . ? Ru1 C11 H11 119.9 . . ? N1 C12 C11 129.9(3) . . ? N1 C12 C7 111.4(2) . . ? C11 C12 C7 118.4(3) . . ? N1 C12 Ru1 132.54(19) . . ? C11 C12 Ru1 65.98(15) . . ? C7 C12 Ru1 69.13(15) . . ? C15 C14 C19 117.4(3) . . ? C15 C14 P1 118.9(2) . . ? C19 C14 P1 123.7(3) . . ? C14 C15 C16 120.9(3) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C17 C16 C15 120.2(3) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C18 119.9(3) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C19 120.5(3) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C18 C19 C14 120.8(3) . . ? C18 C19 H19 119.6 . . ? C14 C19 H19 119.6 . . ? C21 C20 C25 118.3(3) . . ? C21 C20 P1 124.5(2) . . ? C25 C20 P1 117.2(2) . . ? C22 C21 C20 120.3(4) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C23 C22 C21 120.6(4) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C22 C23 C24 119.8(3) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C25 120.1(4) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C20 120.8(4) . . ? C24 C25 H25 119.6 . . ? C20 C25 H25 119.6 . . ? C31 C26 C27 118.2(3) . . ? C31 C26 P1 122.3(2) . . ? C27 C26 P1 119.5(3) . . ? C28 C27 C26 120.3(3) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C27 C28 C29 120.6(3) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C30 C29 C28 119.6(3) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C29 C30 C31 120.0(3) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C26 C31 C30 121.4(3) . . ? C26 C31 H31 119.3 . . ? C30 C31 H31 119.3 . . ? C33 C32 C37 118.7(3) . . ? C33 C32 P2 123.7(2) . . ? C37 C32 P2 117.4(2) . . ? C32 C33 C34 120.4(3) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C35 C34 C33 120.8(4) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C34 C35 C36 119.5(3) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C35 C36 C37 120.4(3) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C36 C37 C32 120.1(3) . . ? C36 C37 H37 119.9 . . ? C32 C37 H37 119.9 . . ? C43 C38 C39 117.9(3) . . ? C43 C38 P2 122.9(2) . . ? C39 C38 P2 119.2(2) . . ? C40 C39 C38 120.9(3) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 120.1(3) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C42 C41 C40 119.8(3) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C41 C42 C43 120.8(3) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? C42 C43 C38 120.5(3) . . ? C42 C43 H43 119.7 . . ? C38 C43 H43 119.7 . . ? C45 C44 C49 118.0(3) . . ? C45 C44 P2 123.6(2) . . ? C49 C44 P2 118.4(2) . . ? C44 C45 C46 120.7(3) . . ? C44 C45 H45 119.6 . . ? C46 C45 H45 119.6 . . ? C47 C46 C45 120.3(3) . . ? C47 C46 H46 119.9 . . ? C45 C46 H46 119.9 . . ? C48 C47 C46 119.7(3) . . ? C48 C47 H47 120.1 . . ? C46 C47 H47 120.1 . . ? C47 C48 C49 120.3(3) . . ? C47 C48 H48 119.8 . . ? C49 C48 H48 119.8 . . ? C48 C49 C44 120.9(3) . . ? C48 C49 H49 119.6 . . ? C44 C49 H49 119.6 . . ? C51 Ga1 C50 123.24(16) . . ? C51 Ga1 N1 106.32(14) . . ? C50 Ga1 N1 110.90(12) . . ? C51 Ga1 Cl1 106.91(14) . . ? C50 Ga1 Cl1 106.01(11) . . ? N1 Ga1 Cl1 101.22(7) . . ? Ga1 C50 H50A 109.5 . . ? Ga1 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? Ga1 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? Ga1 C51 H51A 109.5 . . ? Ga1 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Ga1 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 C52 2.157(3) . ? Ru1 C10 2.258(3) . ? Ru1 C8 2.291(3) . ? Ru1 C11 2.293(3) . ? Ru1 C9 2.314(3) . ? Ru1 P2 2.3158(7) . ? Ru1 P1 2.3359(7) . ? Ru1 C7 2.378(3) . ? Ru1 C12 2.470(3) . ? P1 C14 1.842(3) . ? P1 C26 1.844(3) . ? P1 C20 1.848(3) . ? P2 C38 1.835(3) . ? P2 C32 1.853(3) . ? P2 C44 1.856(3) . ? N1 C12 1.351(4) . ? N1 C1 1.398(4) . ? N1 Ga1 1.990(2) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C1 C2 1.399(4) . ? C1 C6 1.415(4) . ? C2 C3 1.370(5) . ? C2 H2 0.9500 . ? C3 C4 1.389(5) . ? C3 H3 0.9500 . ? C4 C5 1.390(5) . ? C4 H4 0.9500 . ? C5 C6 1.393(4) . ? C5 H5 0.9500 . ? C6 C7 1.446(4) . ? C7 C8 1.404(4) . ? C7 C12 1.450(4) . ? C8 C9 1.409(4) . ? C8 H8 0.9500 . ? C9 C10 1.403(4) . ? C9 H9 0.9500 . ? C10 C11 1.414(4) . ? C10 H10 0.9500 . ? C11 C12 1.416(4) . ? C11 H11 0.9500 . ? C14 C15 1.386(4) . ? C14 C19 1.397(4) . ? C15 C16 1.401(5) . ? C15 H15 0.9500 . ? C16 C17 1.358(5) . ? C16 H16 0.9500 . ? C17 C18 1.371(5) . ? C17 H17 0.9500 . ? C18 C19 1.386(5) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.395(5) . ? C20 C25 1.397(5) . ? C21 C22 1.387(5) . ? C21 H21 0.9500 . ? C22 C23 1.377(6) . ? C22 H22 0.9500 . ? C23 C24 1.379(6) . ? C23 H23 0.9500 . ? C24 C25 1.386(5) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C31 1.379(4) . ? C26 C27 1.406(4) . ? C27 C28 1.379(5) . ? C27 H27 0.9500 . ? C28 C29 1.381(5) . ? C28 H28 0.9500 . ? C29 C30 1.378(5) . ? C29 H29 0.9500 . ? C30 C31 1.386(5) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.383(5) . ? C32 C37 1.401(4) . ? C33 C34 1.394(5) . ? C33 H33 0.9500 . ? C34 C35 1.370(5) . ? C34 H34 0.9500 . ? C35 C36 1.382(6) . ? C35 H35 0.9500 . ? C36 C37 1.394(5) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C43 1.388(4) . ? C38 C39 1.401(4) . ? C39 C40 1.378(4) . ? C39 H39 0.9500 . ? C40 C41 1.380(5) . ? C40 H40 0.9500 . ? C41 C42 1.364(5) . ? C41 H41 0.9500 . ? C42 C43 1.384(5) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.384(4) . ? C44 C49 1.403(5) . ? C45 C46 1.393(4) . ? C45 H45 0.9500 . ? C46 C47 1.383(5) . ? C46 H46 0.9500 . ? C47 C48 1.369(6) . ? C47 H47 0.9500 . ? C48 C49 1.386(5) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? Ga1 C51 1.966(3) . ? Ga1 C50 1.968(3) . ? Ga1 Cl1 2.2759(8) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ?