#------------------------------------------------------------------------------ #$Date: 2026-04-05 04:10:31 +0100 (Sun, 05 Apr 2026) $ #$Revision: 305271 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064367.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_7064367 loop_ _publ_author_name 'Sharma, Sahil' 'Pandey, Pradeep Kumar' 'Trivedi, Manoj' 'Rath, Nigam P.' 'Sharma, Raj Kishore' _publ_section_title ; Catalytic hydrogenation of carbon dioxide to methanol by homogenous ruthenium(ii) hydrido carbonyl complexes ; _journal_issue 13 _journal_name_full 'New Journal of Chemistry' _journal_page_first 5679 _journal_page_last 5686 _journal_paper_doi 10.1039/D6NJ00102E _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C41 H37 F6 N2 O P3 Ru' _chemical_formula_sum 'C41 H37 F6 N2 O P3 Ru' _chemical_formula_weight 881.71 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2026-02-28 deposited with the CCDC. 2026-03-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.918(14) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.2610(11) _cell_length_b 22.228(2) _cell_length_c 10.4259(13) _cell_measurement_reflns_used 813 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.6223 _cell_measurement_theta_min 3.3184 _cell_volume 2004.8(4) _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 15.9948 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0976 _diffrn_reflns_av_unetI/netI 0.0482 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 29409 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.498 _diffrn_reflns_theta_min 2.984 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.573 _exptl_absorpt_correction_T_max 0.8013 _exptl_absorpt_correction_T_min 0.7317 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.461 _exptl_crystal_description Block _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _refine_diff_density_max 1.754 _refine_diff_density_min -1.106 _refine_diff_density_rms 0.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.228 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 264 _refine_ls_number_reflns 4711 _refine_ls_number_restraints 94 _refine_ls_restrained_S_all 1.255 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_gt 0.0736 _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^)+(0.0734P)^2^+5.2565P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1855 _refine_ls_wR_factor_ref 0.1882 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4439 _reflns_number_total 4711 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00102e2.cif _cod_data_source_block Complex_2 _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 7064367 _shelx_shelxl_version_number 2018/3 _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. ; _exptl_absorpt_special_details ; ? ; _shelx_res_file ; TITL tm-76-1.res in P2(1)/m shelx.res created by SHELXL-2018/3 at 10:34:27 on 28-Feb-2026 CELL 0.71073 9.2610 22.2280 10.4259 90.000 110.918 90.000 ZERR 2.00 0.0011 0.0021 0.0013 0.000 0.014 0.000 LATT 1 SYMM - X, 1/2 + Y, - Z SFAC C H N O F P RU UNIT 82 74 4 2 12 6 2 MERG 2 OMIT -3.00 55.00 OMIT -3 0 6 OMIT 2 1 6 RIGU P2 > F4 SIMU P2 > F4 SADI 0.04 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 SADI P2 F1 P2 F2 P2 F3 P2 F4 ISOR F4 F3 MORE -1 EQIV $3 -x+1, -y+1, -z+1 HTAB C17 F2_$3 FMAP 2 PLAN 10 ACTA HTAB 2.00000 BOND $H CONF LIST 4 L.S. 10 TEMP 20.00 WGHT 0.073400 5.256500 FVAR 0.52015 RU1 7 0.653233 0.750000 0.536133 10.50000 0.02939 0.03136 = 0.02629 0.00000 0.01349 0.00000 AFIX 3 H1 2 0.467258 0.750000 0.469472 10.50000 -1.50000 AFIX 0 P1 6 0.619426 0.644649 0.526027 11.00000 0.02821 0.03126 = 0.03348 -0.00011 0.01354 -0.00089 O1 4 0.571571 0.750000 0.787569 10.50000 0.07424 0.09524 = 0.04582 0.00000 0.04031 0.00000 N1 3 0.903243 0.750000 0.618654 10.50000 0.03314 0.04117 = 0.04657 0.00000 0.01718 0.00000 N2 3 0.653386 0.750000 0.336161 10.50000 0.07610 0.03897 = 0.03478 0.00000 0.02070 0.00000 C1 1 0.612533 0.750000 0.697096 10.50000 0.05138 0.04185 = 0.03278 0.00000 0.02282 0.00000 C6 1 0.766839 0.598119 0.646497 11.00000 0.03255 0.03357 = 0.04334 0.00373 0.01705 0.00113 C13 1 0.442314 0.582576 0.656710 11.00000 0.04605 0.04704 = 0.05467 0.00663 0.02610 -0.00323 AFIX 43 H13 2 0.533338 0.563298 0.709317 11.00000 -1.20000 AFIX 0 C11 1 0.788535 0.538046 0.618554 11.00000 0.04671 0.03745 = 0.05475 0.00036 0.01732 0.00141 AFIX 43 H11 2 0.728019 0.521243 0.534923 11.00000 -1.20000 AFIX 0 C7 1 0.857947 0.621732 0.772907 11.00000 0.04490 0.04387 = 0.04213 0.00344 0.01555 0.00534 AFIX 43 H7 2 0.844730 0.661535 0.793923 11.00000 -1.20000 AFIX 0 C19 1 0.463357 0.590246 0.266693 11.00000 0.04552 0.07173 = 0.05935 -0.02051 0.01534 -0.01136 AFIX 43 H19 2 0.375810 0.588018 0.290482 11.00000 -1.20000 AFIX 0 C10 1 0.899207 0.503384 0.714193 11.00000 0.06034 0.03858 = 0.07301 0.01053 0.02808 0.00978 AFIX 43 H10 2 0.913073 0.463398 0.694991 11.00000 -1.20000 AFIX 0 C17 1 0.305961 0.650992 0.477052 11.00000 0.03390 0.04896 = 0.06188 0.00541 0.01999 -0.00434 AFIX 43 H17 2 0.304618 0.678154 0.408787 11.00000 -1.20000 AFIX 0 C2 1 1.030831 0.750000 0.675221 10.50000 0.03500 0.05472 = 0.06031 0.00000 0.01404 0.00000 C22 1 0.717764 0.595741 0.190576 11.00000 0.07488 0.06151 = 0.06157 -0.00481 0.04328 0.00987 AFIX 43 H22 2 0.804584 0.597361 0.165617 11.00000 -1.20000 AFIX 0 C21 1 0.582280 0.575415 0.099915 11.00000 0.09816 0.07563 = 0.04661 -0.01345 0.03073 0.01239 AFIX 43 H21 2 0.574561 0.563931 0.011932 11.00000 -1.20000 AFIX 0 C4 1 0.624708 0.750000 0.221723 10.50000 0.11423 0.04760 = 0.03905 0.00000 0.03025 0.00000 C8 1 0.967325 0.586732 0.866994 11.00000 0.05869 0.06232 = 0.04073 0.00742 0.01088 0.01080 AFIX 43 H8 2 1.027566 0.602897 0.951450 11.00000 -1.20000 AFIX 0 C20 1 0.456189 0.571952 0.139478 11.00000 0.07098 0.10461 = 0.05445 -0.03519 0.00625 -0.01024 AFIX 43 H20 2 0.363666 0.556791 0.078221 11.00000 -1.20000 AFIX 0 C16 1 0.170973 0.637845 0.500510 11.00000 0.03896 0.06621 = 0.08534 0.00371 0.03102 -0.00117 AFIX 43 H16 2 0.078604 0.656098 0.447368 11.00000 -1.20000 AFIX 0 C3 1 1.197286 0.750000 0.754730 10.50000 0.03726 0.09954 = 0.11011 0.00000 0.00748 0.00000 PART -1 AFIX 137 H3A 2 1.252703 0.738747 0.696222 10.50000 -1.50000 H3B 2 1.219299 0.721737 0.828897 10.50000 -1.50000 H3C 2 1.228812 0.789517 0.791114 10.50000 -1.50000 AFIX 0 PART 0 C9 1 0.988166 0.528008 0.836988 11.00000 0.05739 0.05883 = 0.05277 0.02061 0.01393 0.01712 AFIX 43 H9 2 1.063519 0.504777 0.900821 11.00000 -1.20000 AFIX 0 C14 1 0.306402 0.570418 0.679203 11.00000 0.06733 0.06485 = 0.07109 0.00925 0.04532 -0.01282 AFIX 43 H14 2 0.307165 0.543325 0.747415 11.00000 -1.20000 AFIX 0 C15 1 0.173266 0.597537 0.603038 11.00000 0.04803 0.07091 = 0.10379 0.00064 0.04918 -0.00945 AFIX 43 H15 2 0.082762 0.589259 0.619126 11.00000 -1.20000 AFIX 0 C5 1 0.582009 0.750000 0.075073 10.50000 0.20321 0.10321 = 0.03112 0.00000 0.03443 0.00000 PART -1 AFIX 137 H5A 2 0.563361 0.790552 0.041516 10.50000 -1.50000 H5B 2 0.489858 0.726538 0.034437 10.50000 -1.50000 H5C 2 0.664265 0.732909 0.051233 10.50000 -1.50000 AFIX 0 PART 0 C18 1 0.599747 0.611971 0.359811 11.00000 0.03426 0.03232 = 0.03617 -0.00308 0.01351 -0.00178 C12 1 0.443364 0.623137 0.556671 11.00000 0.03398 0.03678 = 0.04393 -0.00277 0.02108 -0.00463 C23 1 0.728125 0.614138 0.320168 11.00000 0.04633 0.05892 = 0.04766 -0.00717 0.02188 0.00274 AFIX 43 H23 2 0.821966 0.628131 0.381620 11.00000 -1.20000 AFIX 0 P2 6 0.943005 0.250000 0.886712 10.50000 0.11750 0.10103 = 0.06476 0.00000 -0.00949 0.00000 F1 5 1.000490 0.250000 1.033457 10.50000 0.36605 0.20581 = 0.06693 0.00000 0.01969 0.00000 F2 5 0.912637 0.250000 0.737790 10.50000 0.53600 0.14491 = 0.09538 0.00000 0.02330 0.00000 F3 5 1.038850 0.303302 0.890507 11.00000 0.41557 0.19128 = 0.26524 -0.07599 0.20367 -0.16520 F4 5 0.821418 0.293331 0.875826 11.00000 0.27631 0.33653 = 0.42573 0.14839 0.15996 0.19232 HKLF 4 REM tm-76-1.res in P2(1)/m REM wR2 = 0.1882, GooF = S = 1.228, Restrained GooF = 1.255 for all data REM R1 = 0.0736 for 4439 Fo > 4sig(Fo) and 0.0774 for all 4711 data REM 264 parameters refined using 94 restraints END WGHT 0.0729 4.8425 REM Instructions for potential hydrogen bonds HTAB C17 F2_$3 REM Highest difference peak 1.754, deepest hole -1.106, 1-sigma level 0.118 Q1 1 0.6530 0.7065 0.5346 11.00000 0.05 1.75 Q2 1 0.7663 0.2500 0.7826 10.50000 0.05 1.34 Q3 1 0.6152 0.7500 0.4327 10.50000 0.05 0.97 Q4 1 0.8452 0.2953 0.9785 11.00000 0.05 0.88 Q5 1 0.7390 0.7500 0.6335 10.50000 0.05 0.76 Q6 1 0.6666 0.7500 0.6243 10.50000 0.05 0.75 Q7 1 0.0591 0.6447 0.3371 11.00000 0.05 0.65 Q8 1 0.6029 0.6365 0.4412 11.00000 0.05 0.62 Q9 1 0.9069 0.3270 0.8392 11.00000 0.05 0.56 Q10 1 0.0850 0.7500 0.4735 10.50000 0.05 0.55 ; _shelx_res_checksum 52371 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.65323(6) 0.750000 0.53613(5) 0.02804(18) Uani 1 2 d S T P . . H1 H 0.467258 0.750000 0.469472 0.042 Uiso 1 2 d R U P . . P1 P 0.61943(13) 0.64465(5) 0.52603(12) 0.0303(3) Uani 1 1 d . . . . . O1 O 0.5716(8) 0.750000 0.7876(7) 0.0666(18) Uani 1 2 d S T P . . N1 N 0.9032(7) 0.750000 0.6187(7) 0.0395(13) Uani 1 2 d S T P . . N2 N 0.6534(9) 0.750000 0.3362(7) 0.0497(16) Uani 1 2 d S T P . . C1 C 0.6125(9) 0.750000 0.6971(7) 0.0399(15) Uani 1 2 d S T P . . C6 C 0.7668(5) 0.5981(2) 0.6465(5) 0.0355(10) Uani 1 1 d . . . . . C13 C 0.4423(7) 0.5826(2) 0.6567(6) 0.0470(12) Uani 1 1 d . . . . . H13 H 0.533338 0.563298 0.709317 0.056 Uiso 1 1 calc R U . . . C11 C 0.7885(6) 0.5380(2) 0.6186(6) 0.0465(12) Uani 1 1 d . . . . . H11 H 0.728019 0.521243 0.534923 0.056 Uiso 1 1 calc R U . . . C7 C 0.8579(6) 0.6217(2) 0.7729(5) 0.0436(11) Uani 1 1 d . . . . . H7 H 0.844730 0.661535 0.793923 0.052 Uiso 1 1 calc R U . . . C19 C 0.4634(7) 0.5902(3) 0.2667(7) 0.0598(16) Uani 1 1 d . . . . . H19 H 0.375810 0.588018 0.290482 0.072 Uiso 1 1 calc R U . . . C10 C 0.8992(7) 0.5034(3) 0.7142(7) 0.0561(15) Uani 1 1 d . . . . . H10 H 0.913073 0.463398 0.694991 0.067 Uiso 1 1 calc R U . . . C17 C 0.3060(6) 0.6510(3) 0.4771(6) 0.0475(12) Uani 1 1 d . . . . . H17 H 0.304618 0.678154 0.408787 0.057 Uiso 1 1 calc R U . . . C2 C 1.0308(9) 0.750000 0.6752(9) 0.0508(19) Uani 1 2 d S T P . . C22 C 0.7178(8) 0.5957(3) 0.1906(7) 0.0608(16) Uani 1 1 d . . . . . H22 H 0.804584 0.597361 0.165617 0.073 Uiso 1 1 calc R U . . . C21 C 0.5823(10) 0.5754(3) 0.0999(7) 0.072(2) Uani 1 1 d . . . . . H21 H 0.574561 0.563931 0.011932 0.087 Uiso 1 1 calc R U . . . C4 C 0.6247(14) 0.750000 0.2217(9) 0.066(3) Uani 1 2 d S T P . . C8 C 0.9673(7) 0.5867(3) 0.8670(6) 0.0558(14) Uani 1 1 d . . . . . H8 H 1.027566 0.602897 0.951450 0.067 Uiso 1 1 calc R U . . . C20 C 0.4562(9) 0.5720(4) 0.1395(8) 0.081(2) Uani 1 1 d . . . . . H20 H 0.363666 0.556791 0.078221 0.097 Uiso 1 1 calc R U . . . C16 C 0.1710(7) 0.6378(3) 0.5005(8) 0.0611(17) Uani 1 1 d . . . . . H16 H 0.078604 0.656098 0.447368 0.073 Uiso 1 1 calc R U . . . C3 C 1.1973(11) 0.750000 0.7547(15) 0.087(4) Uani 1 2 d S T P . . H3A H 1.252703 0.738747 0.696222 0.131 Uiso 0.5 1 calc R U P A -1 H3B H 1.219299 0.721737 0.828897 0.131 Uiso 0.5 1 calc R U P A -1 H3C H 1.228812 0.789517 0.791114 0.131 Uiso 0.5 1 calc R U P A -1 C9 C 0.9882(8) 0.5280(3) 0.8370(7) 0.0579(15) Uani 1 1 d . . . . . H9 H 1.063519 0.504777 0.900821 0.069 Uiso 1 1 calc R U . . . C14 C 0.3064(8) 0.5704(3) 0.6792(7) 0.0621(17) Uani 1 1 d . . . . . H14 H 0.307165 0.543325 0.747415 0.075 Uiso 1 1 calc R U . . . C15 C 0.1733(7) 0.5975(3) 0.6030(9) 0.0682(19) Uani 1 1 d . . . . . H15 H 0.082762 0.589259 0.619126 0.082 Uiso 1 1 calc R U . . . C5 C 0.582(2) 0.750000 0.0751(11) 0.115(6) Uani 1 2 d S T P . . H5A H 0.563361 0.790552 0.041516 0.172 Uiso 0.5 1 calc R U P B -1 H5B H 0.489858 0.726538 0.034437 0.172 Uiso 0.5 1 calc R U P B -1 H5C H 0.664265 0.732909 0.051233 0.172 Uiso 0.5 1 calc R U P B -1 C18 C 0.5997(5) 0.6120(2) 0.3598(5) 0.0340(9) Uani 1 1 d . . . . . C12 C 0.4434(5) 0.6231(2) 0.5567(5) 0.0363(10) Uani 1 1 d . . . . . C23 C 0.7281(7) 0.6141(3) 0.3202(6) 0.0496(13) Uani 1 1 d . . . . . H23 H 0.821966 0.628131 0.381620 0.059 Uiso 1 1 calc R U . . . P2 P 0.9430(5) 0.250000 0.8867(4) 0.1059(13) Uani 1 2 d DS TU P . . F1 F 1.000(2) 0.250000 1.0335(9) 0.229(7) Uani 1 2 d DS TU P . . F2 F 0.913(3) 0.250000 0.7378(11) 0.283(9) Uani 1 2 d DS TU P . . F3 F 1.0388(18) 0.3033(5) 0.8905(13) 0.268(6) Uani 1 1 d D U . . . F4 F 0.8214(16) 0.2933(6) 0.8758(18) 0.337(8) Uani 1 1 d D 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 0.0294(3) 0.0314(3) 0.0263(3) 0.000 0.01349(19) 0.000 P1 0.0282(6) 0.0313(6) 0.0335(6) -0.0001(4) 0.0135(5) -0.0009(4) O1 0.074(4) 0.095(5) 0.046(3) 0.000 0.040(3) 0.000 N1 0.033(3) 0.041(3) 0.047(3) 0.000 0.017(3) 0.000 N2 0.076(5) 0.039(3) 0.035(3) 0.000 0.021(3) 0.000 C1 0.051(4) 0.042(4) 0.033(3) 0.000 0.023(3) 0.000 C6 0.033(2) 0.034(2) 0.043(3) 0.0037(19) 0.017(2) 0.0011(17) C13 0.046(3) 0.047(3) 0.055(3) 0.007(2) 0.026(3) -0.003(2) C11 0.047(3) 0.037(3) 0.055(3) 0.000(2) 0.017(3) 0.001(2) C7 0.045(3) 0.044(3) 0.042(3) 0.003(2) 0.016(2) 0.005(2) C19 0.046(3) 0.072(4) 0.059(4) -0.021(3) 0.015(3) -0.011(3) C10 0.060(4) 0.039(3) 0.073(4) 0.011(3) 0.028(3) 0.010(2) C17 0.034(2) 0.049(3) 0.062(3) 0.005(3) 0.020(2) -0.004(2) C2 0.035(4) 0.055(5) 0.060(5) 0.000 0.014(4) 0.000 C22 0.075(4) 0.062(4) 0.062(4) -0.005(3) 0.043(4) 0.010(3) C21 0.098(6) 0.076(5) 0.047(3) -0.013(3) 0.031(4) 0.012(4) C4 0.114(9) 0.048(5) 0.039(5) 0.000 0.030(5) 0.000 C8 0.059(4) 0.062(4) 0.041(3) 0.007(3) 0.011(3) 0.011(3) C20 0.071(5) 0.105(6) 0.054(4) -0.035(4) 0.006(4) -0.010(4) C16 0.039(3) 0.066(4) 0.085(5) 0.004(3) 0.031(3) -0.001(3) C3 0.037(5) 0.100(8) 0.110(10) 0.000 0.007(6) 0.000 C9 0.057(4) 0.059(3) 0.053(3) 0.021(3) 0.014(3) 0.017(3) C14 0.067(4) 0.065(4) 0.071(4) 0.009(3) 0.045(4) -0.013(3) C15 0.048(3) 0.071(4) 0.104(6) 0.001(4) 0.049(4) -0.009(3) C5 0.203(17) 0.103(10) 0.031(5) 0.000 0.034(8) 0.000 C18 0.034(2) 0.032(2) 0.036(2) -0.0031(18) 0.0135(19) -0.0018(17) C12 0.034(2) 0.037(2) 0.044(3) -0.0028(19) 0.021(2) -0.0046(18) C23 0.046(3) 0.059(3) 0.048(3) -0.007(3) 0.022(3) 0.003(2) P2 0.117(3) 0.101(3) 0.065(2) 0.000 -0.009(2) 0.000 F1 0.37(2) 0.206(13) 0.067(5) 0.000 0.020(8) 0.000 F2 0.54(3) 0.145(10) 0.095(7) 0.000 0.023(11) 0.000 F3 0.416(15) 0.191(9) 0.265(12) -0.076(8) 0.204(12) -0.165(10) F4 0.276(12) 0.337(17) 0.426(18) 0.148(13) 0.160(13) 0.192(11) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ru1 N2 169.0(3) . . ? C1 Ru1 N1 100.1(3) . . ? N2 Ru1 N1 90.9(3) . . ? C1 Ru1 P1 88.49(4) . . ? N2 Ru1 P1 90.16(4) . . ? N1 Ru1 P1 97.12(3) . . ? C1 Ru1 P1 88.49(4) . 4_575 ? N2 Ru1 P1 90.16(4) . 4_575 ? N1 Ru1 P1 97.11(3) . 4_575 ? P1 Ru1 P1 165.76(6) . 4_575 ? C1 Ru1 H1 81.9 . . ? N2 Ru1 H1 87.2 . . ? N1 Ru1 H1 178.0 . . ? P1 Ru1 H1 82.9 . . ? P1 Ru1 H1 82.9 4_575 . ? C6 P1 C18 103.0(2) . . ? C6 P1 C12 103.1(2) . . ? C18 P1 C12 105.5(2) . . ? C6 P1 Ru1 118.69(16) . . ? C18 P1 Ru1 113.80(15) . . ? C12 P1 Ru1 111.29(16) . . ? C2 N1 Ru1 172.2(7) . . ? C4 N2 Ru1 167.2(9) . . ? O1 C1 Ru1 172.8(8) . . ? C7 C6 C11 118.4(5) . . ? C7 C6 P1 119.6(4) . . ? C11 C6 P1 122.0(4) . . ? C12 C13 C14 120.4(6) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C10 C11 C6 120.5(6) . . ? C10 C11 H11 119.7 . . ? C6 C11 H11 119.7 . . ? C8 C7 C6 120.5(5) . . ? C8 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C20 C19 C18 120.2(6) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C9 C10 C11 119.8(6) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C16 C17 C12 119.4(6) . . ? C16 C17 H17 120.3 . . ? C12 C17 H17 120.3 . . ? N1 C2 C3 177.7(11) . . ? C21 C22 C23 120.4(6) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C21 C20 119.1(6) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? N2 C4 C5 177.8(15) . . ? C9 C8 C7 120.3(6) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C19 C20 C21 121.6(7) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? C17 C16 C15 120.3(6) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C10 C9 C8 120.6(5) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C15 C14 C13 120.5(6) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 120.1(5) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C19 C18 C23 117.9(5) . . ? C19 C18 P1 124.3(4) . . ? C23 C18 P1 117.5(4) . . ? C13 C12 C17 119.3(5) . . ? C13 C12 P1 123.2(4) . . ? C17 C12 P1 117.4(4) . . ? C22 C23 C18 120.8(6) . . ? C22 C23 H23 119.6 . . ? C18 C23 H23 119.6 . . ? F1 P2 F4 93.8(9) . 4_565 ? F1 P2 F4 93.8(9) . . ? F4 P2 F4 82.9(14) 4_565 . ? F1 P2 F3 88.9(7) . 4_565 ? F4 P2 F3 84.9(8) 4_565 4_565 ? F4 P2 F3 167.7(11) . 4_565 ? F1 P2 F3 88.9(7) . . ? F4 P2 F3 167.7(11) 4_565 . ? F4 P2 F3 84.9(8) . . ? F3 P2 F3 107.2(13) 4_565 . ? F1 P2 F2 169.9(12) . . ? F4 P2 F2 93.8(8) 4_565 . ? F4 P2 F2 93.8(8) . . ? F3 P2 F2 85.1(7) 4_565 . ? F3 P2 F2 85.1(7) . . ? 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 C1 1.847(7) . ? Ru1 N2 2.085(6) . ? Ru1 N1 2.163(6) . ? Ru1 P1 2.3599(12) . ? Ru1 P1 2.3600(12) 4_575 ? Ru1 H1 1.6108 . ? P1 C6 1.813(5) . ? P1 C18 1.827(5) . ? P1 C12 1.833(5) . ? O1 C1 1.135(9) . ? N1 C2 1.116(10) . ? N2 C4 1.126(11) . ? C6 C7 1.389(7) . ? C6 C11 1.396(7) . ? C13 C12 1.381(7) . ? C13 C14 1.387(8) . ? C13 H13 0.9300 . ? C11 C10 1.382(8) . ? C11 H11 0.9300 . ? C7 C8 1.373(8) . ? C7 H7 0.9300 . ? C19 C20 1.366(9) . ? C19 C18 1.377(7) . ? C19 H19 0.9300 . ? C10 C9 1.365(9) . ? C10 H10 0.9300 . ? C17 C16 1.388(7) . ? C17 C12 1.392(7) . ? C17 H17 0.9300 . ? C2 C3 1.467(12) . ? C22 C21 1.351(10) . ? C22 C23 1.382(8) . ? C22 H22 0.9300 . ? C21 C20 1.372(11) . ? C21 H21 0.9300 . ? C4 C5 1.436(12) . ? C8 C9 1.372(9) . ? C8 H8 0.9300 . ? C20 H20 0.9300 . ? C16 C15 1.389(10) . ? C16 H16 0.9300 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C9 H9 0.9300 . ? C14 C15 1.347(10) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C18 C23 1.392(7) . ? C23 H23 0.9300 . ? P2 F1 1.429(9) . ? P2 F4 1.455(9) 4_565 ? P2 F4 1.455(9) . ? P2 F3 1.472(8) 4_565 ? P2 F3 1.472(8) . ? P2 F2 1.476(11) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C17 H17 F2 0.93 2.60 3.274(13) 130.2 3_666 yes 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 C18 P1 C6 C7 153.7(4) . . . . ? C12 P1 C6 C7 -96.6(4) . . . . ? Ru1 P1 C6 C7 26.9(5) . . . . ? C18 P1 C6 C11 -28.7(5) . . . . ? C12 P1 C6 C11 80.9(5) . . . . ? Ru1 P1 C6 C11 -155.5(4) . . . . ? C7 C6 C11 C10 -0.7(8) . . . . ? P1 C6 C11 C10 -178.3(4) . . . . ? C11 C6 C7 C8 0.6(8) . . . . ? P1 C6 C7 C8 178.2(4) . . . . ? C6 C11 C10 C9 0.0(9) . . . . ? C23 C22 C21 C20 -1.5(11) . . . . ? C6 C7 C8 C9 0.2(9) . . . . ? C18 C19 C20 C21 -1.0(13) . . . . ? C22 C21 C20 C19 2.0(13) . . . . ? C12 C17 C16 C15 0.4(10) . . . . ? C11 C10 C9 C8 0.8(10) . . . . ? C7 C8 C9 C10 -0.9(10) . . . . ? C12 C13 C14 C15 0.6(10) . . . . ? C13 C14 C15 C16 0.3(12) . . . . ? C17 C16 C15 C14 -0.8(12) . . . . ? C20 C19 C18 C23 -0.4(10) . . . . ? C20 C19 C18 P1 173.6(6) . . . . ? C6 P1 C18 C19 122.8(5) . . . . ? C12 P1 C18 C19 14.9(5) . . . . ? Ru1 P1 C18 C19 -107.4(5) . . . . ? C6 P1 C18 C23 -63.1(4) . . . . ? C12 P1 C18 C23 -171.0(4) . . . . ? Ru1 P1 C18 C23 66.7(4) . . . . ? C14 C13 C12 C17 -1.0(9) . . . . ? C14 C13 C12 P1 176.8(5) . . . . ? C16 C17 C12 C13 0.5(9) . . . . ? C16 C17 C12 P1 -177.5(5) . . . . ? C6 P1 C12 C13 2.9(5) . . . . ? C18 P1 C12 C13 110.7(5) . . . . ? Ru1 P1 C12 C13 -125.4(4) . . . . ? C6 P1 C12 C17 -179.2(4) . . . . ? C18 P1 C12 C17 -71.4(4) . . . . ? Ru1 P1 C12 C17 52.5(4) . . . . ? C21 C22 C23 C18 0.1(10) . . . . ? C19 C18 C23 C22 0.8(9) . . . . ? P1 C18 C23 C22 -173.6(5) . . . . ?