#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:03:12 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268868 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/98/7059875.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_7059875
loop_
_publ_author_name
'Harrison, Daniel P.'
'Kumar, Varshini J.'
'Noppers, Johanna N.'
'Gluyas, Josef B. G.'
'Sobolev, Alexandre N.'
'Moggach, Stephen A.'
'Low, Paul J.'
_publ_section_title
;
 Iron vs. ruthenium: syntheses, structures and IR spectroelectrochemical
 characterisation of half-sandwich Group 8 acetylide complexes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14932
_journal_page_last               14943
_journal_paper_doi               10.1039/D0NJ03093G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C47 H44 P2 Ru'
_chemical_formula_sum            'C47 H44 P2 Ru'
_chemical_formula_weight         771.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.991(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7560(1)
_cell_length_b                   16.9328(2)
_cell_length_c                   20.8157(2)
_cell_measurement_reflns_used    19383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.841
_cell_measurement_theta_min      2.295
_cell_volume                     3781.95(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136344
_diffrn_orient_matrix_UB_12      -0.0069707
_diffrn_orient_matrix_UB_13      -0.0333554
_diffrn_orient_matrix_UB_21      -0.0491055
_diffrn_orient_matrix_UB_22      0.0279838
_diffrn_orient_matrix_UB_23      -0.0002954
_diffrn_orient_matrix_UB_31      0.0421574
_diffrn_orient_matrix_UB_32      0.0303301
_diffrn_orient_matrix_UB_33      -0.0074100
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.343
_diffrn_reflns_theta_min         2.398
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.94867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         12511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+1.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10287
_reflns_number_total             12511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03093g2.cif
_cod_data_source_block           dph14
_cod_depositor_comments
'Adding full bibliography for 7059874--7059882.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059875
_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.
;
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34546(2) 0.27876(2) 0.28001(2) 0.01408(4) Uani 1 1 d . . . . .
C1 C 0.40304(15) 0.30948(10) 0.37115(9) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.44497(16) 0.32486(10) 0.42499(9) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.49611(16) 0.34138(10) 0.49139(9) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.5502(2) 0.26577(13) 0.52304(11) 0.0351(5) Uani 1 1 d . . . . .
H4A H 0.484725 0.225554 0.523576 0.053 Uiso 1 1 calc R U . . .
H4B H 0.582063 0.277371 0.567282 0.053 Uiso 1 1 calc R U . . .
H4C H 0.618226 0.246125 0.498460 0.053 Uiso 1 1 calc R U . . .
C5 C 0.59889(18) 0.40383(13) 0.48900(10) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.563937 0.452152 0.469118 0.045 Uiso 1 1 calc R U . . .
H5B H 0.665331 0.383782 0.463504 0.045 Uiso 1 1 calc R U . . .
H5C H 0.633093 0.415478 0.532841 0.045 Uiso 1 1 calc R U . . .
C6 C 0.39165(17) 0.37222(11) 0.53160(9) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.355479 0.420134 0.511605 0.036 Uiso 1 1 calc R U . . .
H6B H 0.426089 0.384396 0.575307 0.036 Uiso 1 1 calc R U . . .
H6C H 0.326844 0.331771 0.533514 0.036 Uiso 1 1 calc R U . . .
C51 C 0.53364(17) 0.30003(12) 0.24537(10) 0.0248(4) Uani 1 1 d . . . . .
H51 H 0.606384 0.304301 0.273774 0.030 Uiso 1 1 calc R U . . .
C52 C 0.45432(17) 0.36356(11) 0.22400(9) 0.0246(4) Uani 1 1 d . . . . .
H52 H 0.464177 0.417576 0.235585 0.030 Uiso 1 1 calc R U . . .
C53 C 0.35721(18) 0.33077(11) 0.18191(9) 0.0234(4) Uani 1 1 d . . . . .
H53 H 0.290830 0.359648 0.160543 0.028 Uiso 1 1 calc R U . . .
C54 C 0.37587(17) 0.24822(11) 0.17716(9) 0.0228(4) Uani 1 1 d . . . . .
H54 H 0.324996 0.212209 0.152158 0.027 Uiso 1 1 calc R U . . .
C55 C 0.48521(17) 0.22915(11) 0.21688(9) 0.0234(4) Uani 1 1 d . . . . .
H55 H 0.519735 0.177867 0.223203 0.028 Uiso 1 1 calc R U . . .
P1 P 0.16356(4) 0.34493(2) 0.29143(2) 0.01456(8) Uani 1 1 d . . . . .
C111 C 0.03443(15) 0.33125(10) 0.22954(8) 0.0177(3) Uani 1 1 d . . . . .
C112 C 0.04906(17) 0.28115(10) 0.17764(9) 0.0212(3) Uani 1 1 d . . . . .
H112 H 0.124974 0.253069 0.174923 0.025 Uiso 1 1 calc R U . . .
C113 C -0.0464(2) 0.27182(13) 0.12976(10) 0.0305(4) Uani 1 1 d . . . . .
H113 H -0.035014 0.237409 0.094600 0.037 Uiso 1 1 calc R U . . .
C114 C -0.15776(19) 0.31207(13) 0.13270(10) 0.0322(4) Uani 1 1 d . . . . .
H114 H -0.222426 0.305770 0.099628 0.039 Uiso 1 1 calc R U . . .
C115 C -0.17405(17) 0.36178(11) 0.18450(10) 0.0263(4) Uani 1 1 d . . . . .
H115 H -0.250437 0.389389 0.187061 0.032 Uiso 1 1 calc R U . . .
C116 C -0.07919(16) 0.37128(10) 0.23252(9) 0.0218(3) Uani 1 1 d . . . . .
H116 H -0.091317 0.405286 0.267835 0.026 Uiso 1 1 calc R U . . .
C121 C 0.07510(16) 0.34183(10) 0.36410(8) 0.0178(3) Uani 1 1 d . . . . .
C122 C -0.02809(17) 0.29176(11) 0.36588(9) 0.0235(4) Uani 1 1 d . . . . .
H122 H -0.049542 0.257973 0.330393 0.028 Uiso 1 1 calc R U . . .
C123 C -0.09970(19) 0.29091(12) 0.41909(11) 0.0290(4) Uani 1 1 d . . . . .
H123 H -0.170641 0.257513 0.419318 0.035 Uiso 1 1 calc R U . . .
C124 C -0.06777(19) 0.33856(13) 0.47160(10) 0.0299(4) Uani 1 1 d . . . . .
H124 H -0.117771 0.338924 0.507467 0.036 Uiso 1 1 calc R U . . .
C125 C 0.03695(19) 0.38558(12) 0.47171(9) 0.0285(4) Uani 1 1 d . . . . .
H125 H 0.060687 0.416918 0.508388 0.034 Uiso 1 1 calc R U . . .
C126 C 0.10810(17) 0.38733(11) 0.41828(9) 0.0229(3) Uani 1 1 d . . . . .
H126 H 0.179999 0.419979 0.418856 0.027 Uiso 1 1 calc R U . . .
C131 C 0.19528(15) 0.45172(9) 0.28352(8) 0.0164(3) Uani 1 1 d . . . . .
C132 C 0.28462(17) 0.48755(10) 0.32650(9) 0.0216(3) Uani 1 1 d . . . . .
H132 H 0.330528 0.456327 0.357784 0.026 Uiso 1 1 calc R U . . .
C133 C 0.30634(18) 0.56811(11) 0.32364(9) 0.0245(4) Uani 1 1 d . . . . .
H133 H 0.365082 0.591831 0.353925 0.029 Uiso 1 1 calc R U . . .
C134 C 0.24339(17) 0.61448(10) 0.27713(10) 0.0236(4) Uani 1 1 d . . . . .
H134 H 0.256204 0.669978 0.276504 0.028 Uiso 1 1 calc R U . . .
C135 C 0.16186(16) 0.57910(10) 0.23173(10) 0.0228(4) Uani 1 1 d . . . . .
H135 H 0.122249 0.609856 0.198056 0.027 Uiso 1 1 calc R U . . .
C136 C 0.13741(15) 0.49832(10) 0.23510(9) 0.0198(3) Uani 1 1 d . . . . .
H136 H 0.080380 0.474760 0.203866 0.024 Uiso 1 1 calc R U . . .
P2 P 0.30493(4) 0.15708(2) 0.32063(2) 0.01496(8) Uani 1 1 d . . . . .
C212 C 0.55566(16) 0.13826(11) 0.37018(9) 0.0225(3) Uani 1 1 d . . . . .
H212 H 0.569241 0.189760 0.353964 0.027 Uiso 1 1 calc R U . . .
C213 C 0.65415(18) 0.09714(12) 0.40192(10) 0.0293(4) Uani 1 1 d . . . . .
H213 H 0.734252 0.120870 0.407140 0.035 Uiso 1 1 calc R U . . .
C214 C 0.63614(18) 0.02198(12) 0.42588(10) 0.0283(4) Uani 1 1 d . . . . .
H214 H 0.703451 -0.005885 0.447413 0.034 Uiso 1 1 calc R U . . .
C215 C 0.51893(19) -0.01215(11) 0.41813(10) 0.0265(4) Uani 1 1 d . . . . .
H215 H 0.505825 -0.063736 0.434281 0.032 Uiso 1 1 calc R U . . .
C216 C 0.42090(17) 0.02868(10) 0.38691(9) 0.0226(3) Uani 1 1 d . . . . .
H216 H 0.340768 0.004919 0.382229 0.027 Uiso 1 1 calc R U . . .
C217 C 0.43810(16) 0.10459(10) 0.36210(8) 0.0183(3) Uani 1 1 d . . . . .
C221 C 0.19192(15) 0.13891(9) 0.38114(8) 0.0171(3) Uani 1 1 d . . . . .
C222 C 0.20474(17) 0.18394(10) 0.43757(9) 0.0213(3) Uani 1 1 d . . . . .
H222 H 0.265572 0.224631 0.441657 0.026 Uiso 1 1 calc R U . . .
C223 C 0.12902(18) 0.16945(11) 0.48761(9) 0.0246(4) Uani 1 1 d . . . . .
H223 H 0.139493 0.199487 0.526157 0.029 Uiso 1 1 calc R U . . .
C224 C 0.03806(18) 0.11126(11) 0.48157(10) 0.0267(4) Uani 1 1 d . . . . .
H224 H -0.014785 0.102215 0.515540 0.032 Uiso 1 1 calc R U . . .
C225 C 0.02460(18) 0.06655(11) 0.42605(10) 0.0259(4) Uani 1 1 d . . . . .
H225 H -0.037683 0.026750 0.421878 0.031 Uiso 1 1 calc R U . . .
C226 C 0.10212(16) 0.07957(10) 0.37600(9) 0.0212(3) Uani 1 1 d . . . . .
H226 H 0.093568 0.047832 0.338317 0.025 Uiso 1 1 calc R U . . .
C231 C 0.26058(16) 0.08920(9) 0.25420(8) 0.0170(3) Uani 1 1 d . . . . .
C232 C 0.14288(16) 0.09556(10) 0.22177(9) 0.0205(3) Uani 1 1 d . . . . .
H232 H 0.082891 0.130273 0.237757 0.025 Uiso 1 1 calc R U . . .
C233 C 0.11230(18) 0.05177(11) 0.16639(9) 0.0248(4) Uani 1 1 d . . . . .
H233 H 0.031424 0.056179 0.145266 0.030 Uiso 1 1 calc R U . . .
C234 C 0.19934(19) 0.00173(11) 0.14190(9) 0.0262(4) Uani 1 1 d . . . . .
H234 H 0.178595 -0.027927 0.103917 0.031 Uiso 1 1 calc R U . . .
C235 C 0.31731(19) -0.00474(11) 0.17335(9) 0.0249(4) Uani 1 1 d . . . . .
H235 H 0.377454 -0.038861 0.156774 0.030 Uiso 1 1 calc R U . . .
C236 C 0.34740(17) 0.03859(10) 0.22895(9) 0.0216(3) Uani 1 1 d . . . . .
H236 H 0.428192 0.033719 0.250098 0.026 Uiso 1 1 calc R U . . .
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'
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 C51 92.08(7) . . ?
C1 Ru1 C55 118.36(7) . . ?
C51 Ru1 C55 37.23(7) . . ?
C1 Ru1 C52 100.78(7) . . ?
C51 Ru1 C52 37.29(7) . . ?
C55 Ru1 C52 62.27(7) . . ?
C1 Ru1 C53 136.26(7) . . ?
C51 Ru1 C53 61.95(7) . . ?
C55 Ru1 C53 61.74(7) . . ?
C52 Ru1 C53 37.29(7) . . ?
C1 Ru1 C54 153.78(7) . . ?
C51 Ru1 C54 62.14(7) . . ?
C55 Ru1 C54 37.16(7) . . ?
C52 Ru1 C54 62.24(7) . . ?
C53 Ru1 C54 36.83(7) . . ?
C1 Ru1 P2 86.47(5) . . ?
C51 Ru1 P2 117.91(5) . . ?
C55 Ru1 P2 91.85(5) . . ?
C52 Ru1 P2 153.59(5) . . ?
C53 Ru1 P2 135.97(5) . . ?
C54 Ru1 P2 100.92(5) . . ?
C1 Ru1 P1 89.13(5) . . ?
C51 Ru1 P1 139.51(5) . . ?
C55 Ru1 P1 149.89(5) . . ?
C52 Ru1 P1 102.91(5) . . ?
C53 Ru1 P1 90.29(5) . . ?
C54 Ru1 P1 113.26(5) . . ?
P2 Ru1 P1 102.568(15) . . ?
C2 C1 Ru1 175.40(15) . . ?
C1 C2 C3 178.42(18) . . ?
C2 C3 C5 108.80(15) . . ?
C2 C3 C4 110.40(15) . . ?
C5 C3 C4 109.67(17) . . ?
C2 C3 C6 109.55(15) . . ?
C5 C3 C6 109.82(15) . . ?
C4 C3 C6 108.59(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C55 C51 C52 108.25(17) . . ?
C55 C51 Ru1 71.53(10) . . ?
C52 C51 Ru1 71.63(10) . . ?
C55 C51 H51 125.9 . . ?
C52 C51 H51 125.9 . . ?
Ru1 C51 H51 122.6 . . ?
C51 C52 C53 107.13(16) . . ?
C51 C52 Ru1 71.08(10) . . ?
C53 C52 Ru1 71.49(10) . . ?
C51 C52 H52 126.4 . . ?
C53 C52 H52 126.4 . . ?
Ru1 C52 H52 122.7 . . ?
C54 C53 C52 108.98(17) . . ?
C54 C53 Ru1 72.08(10) . . ?
C52 C53 Ru1 71.22(10) . . ?
C54 C53 H53 125.5 . . ?
C52 C53 H53 125.5 . . ?
Ru1 C53 H53 122.8 . . ?
C53 C54 C55 107.34(16) . . ?
C53 C54 Ru1 71.09(10) . . ?
C55 C54 Ru1 70.67(10) . . ?
C53 C54 H54 126.3 . . ?
C55 C54 H54 126.3 . . ?
Ru1 C54 H54 123.6 . . ?
C51 C55 C54 108.31(17) . . ?
C51 C55 Ru1 71.24(10) . . ?
C54 C55 Ru1 72.17(10) . . ?
C51 C55 H55 125.8 . . ?
C54 C55 H55 125.8 . . ?
Ru1 C55 H55 122.4 . . ?
C111 P1 C121 99.40(8) . . ?
C111 P1 C131 101.27(8) . . ?
C121 P1 C131 102.12(7) . . ?
C111 P1 Ru1 118.41(6) . . ?
C121 P1 Ru1 124.54(5) . . ?
C131 P1 Ru1 107.82(5) . . ?
C112 C111 C116 118.36(16) . . ?
C112 C111 P1 119.95(13) . . ?
C116 C111 P1 121.68(13) . . ?
C113 C112 C111 120.58(18) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.74(19) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 119.31(18) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C116 C115 C114 120.23(18) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 120.78(17) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C126 C121 C122 118.18(17) . . ?
C126 C121 P1 122.16(13) . . ?
C122 C121 P1 119.65(14) . . ?
C123 C122 C121 120.73(19) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 120.14(19) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C125 C124 C123 119.75(18) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 120.32(19) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 120.78(18) . . ?
C121 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
C136 C131 C132 117.90(15) . . ?
C136 C131 P1 122.85(13) . . ?
C132 C131 P1 119.21(13) . . ?
C133 C132 C131 120.51(17) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C132 C133 C134 120.80(17) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C135 C134 C133 119.24(16) . . ?
C135 C134 H134 120.4 . . ?
C133 C134 H134 120.4 . . ?
C134 C135 C136 120.26(17) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 121.03(16) . . ?
C131 C136 H136 119.5 . . ?
C135 C136 H136 119.5 . . ?
C231 P2 C221 105.19(8) . . ?
C231 P2 C217 101.72(8) . . ?
C221 P2 C217 97.33(8) . . ?
C231 P2 Ru1 109.43(5) . . ?
C221 P2 Ru1 123.95(5) . . ?
C217 P2 Ru1 116.47(6) . . ?
C217 C212 C213 120.54(17) . . ?
C217 C212 H212 119.7 . . ?
C213 C212 H212 119.7 . . ?
C214 C213 C212 120.56(18) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 119.34(18) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C216 C215 C214 120.22(18) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C217 120.99(17) . . ?
C215 C216 H216 119.5 . . ?
C217 C216 H216 119.5 . . ?
C212 C217 C216 118.35(16) . . ?
C212 C217 P2 121.98(13) . . ?
C216 C217 P2 119.67(13) . . ?
C226 C221 C222 119.01(16) . . ?
C226 C221 P2 123.84(14) . . ?
C222 C221 P2 116.95(13) . . ?
C223 C222 C221 120.34(17) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C222 C223 C224 120.27(18) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C225 C224 C223 119.82(17) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.31(17) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C221 C226 C225 120.23(17) . . ?
C221 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C232 C231 C236 118.20(16) . . ?
C232 C231 P2 119.68(13) . . ?
C236 C231 P2 121.48(13) . . ?
C233 C232 C231 120.91(17) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C234 C233 C232 120.27(18) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C233 C234 C235 119.50(17) . . ?
C233 C234 H234 120.3 . . ?
C235 C234 H234 120.3 . . ?
C236 C235 C234 120.16(18) . . ?
C236 C235 H235 119.9 . . ?
C234 C235 H235 119.9 . . ?
C235 C236 C231 120.96(17) . . ?
C235 C236 H236 119.5 . . ?
C231 C236 H236 119.5 . . ?
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 C1 2.0224(18) . ?
Ru1 C51 2.2247(17) . ?
Ru1 C55 2.2286(17) . ?
Ru1 C52 2.2319(18) . ?
Ru1 C53 2.2354(18) . ?
Ru1 C54 2.2483(18) . ?
Ru1 P2 2.2807(4) . ?
Ru1 P1 2.2815(4) . ?
C1 C2 1.207(2) . ?
C2 C3 1.478(2) . ?
C3 C5 1.533(3) . ?
C3 C4 1.536(3) . ?
C3 C6 1.538(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C51 C55 1.421(3) . ?
C51 C52 1.425(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.428(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.427(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
P1 C111 1.8420(17) . ?
P1 C121 1.8431(17) . ?
P1 C131 1.8496(16) . ?
C111 C112 1.391(2) . ?
C111 C116 1.403(2) . ?
C112 C113 1.389(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.391(3) . ?
C121 C122 1.399(2) . ?
C122 C123 1.393(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.379(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.392(2) . ?
C131 C132 1.404(2) . ?
C132 C133 1.386(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.386(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.381(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.395(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C231 1.8354(17) . ?
P2 C221 1.8363(17) . ?
P2 C217 1.8479(17) . ?
C212 C217 1.387(2) . ?
C212 C213 1.395(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.385(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.386(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.385(3) . ?
C215 H215 0.9500 . ?
C216 C217 1.402(2) . ?
C216 H216 0.9500 . ?
C221 C226 1.393(2) . ?
C221 C222 1.399(2) . ?
C222 C223 1.388(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.388(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.381(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.396(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.397(2) . ?
C231 C236 1.397(2) . ?
C232 C233 1.391(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.386(3) . ?
C233 H233 0.9500 . ?
C234 C235 1.391(3) . ?
C234 H234 0.9500 . ?
C235 C236 1.389(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
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
C55 C51 C52 C53 -0.3(2) . . . . ?
Ru1 C51 C52 C53 -62.82(12) . . . . ?
C55 C51 C52 Ru1 62.55(12) . . . . ?
C51 C52 C53 C54 0.0(2) . . . . ?
Ru1 C52 C53 C54 -62.57(12) . . . . ?
C51 C52 C53 Ru1 62.55(12) . . . . ?
C52 C53 C54 C55 0.3(2) . . . . ?
Ru1 C53 C54 C55 -61.74(12) . . . . ?
C52 C53 C54 Ru1 62.03(12) . . . . ?
C52 C51 C55 C54 0.4(2) . . . . ?
Ru1 C51 C55 C54 63.06(12) . . . . ?
C52 C51 C55 Ru1 -62.62(12) . . . . ?
C53 C54 C55 C51 -0.5(2) . . . . ?
Ru1 C54 C55 C51 -62.47(12) . . . . ?
C53 C54 C55 Ru1 62.01(12) . . . . ?
C121 P1 C111 C112 -137.60(14) . . . . ?
C131 P1 C111 C112 117.93(14) . . . . ?
Ru1 P1 C111 C112 0.38(16) . . . . ?
C121 P1 C111 C116 43.46(15) . . . . ?
C131 P1 C111 C116 -61.02(15) . . . . ?
Ru1 P1 C111 C116 -178.57(12) . . . . ?
C116 C111 C112 C113 0.6(3) . . . . ?
P1 C111 C112 C113 -178.35(14) . . . . ?
C111 C112 C113 C114 0.0(3) . . . . ?
C112 C113 C114 C115 -0.5(3) . . . . ?
C113 C114 C115 C116 0.4(3) . . . . ?
C114 C115 C116 C111 0.2(3) . . . . ?
C112 C111 C116 C115 -0.7(3) . . . . ?
P1 C111 C116 C115 178.24(14) . . . . ?
C111 P1 C121 C126 -145.35(15) . . . . ?
C131 P1 C121 C126 -41.57(16) . . . . ?
Ru1 P1 C121 C126 80.29(15) . . . . ?
C111 P1 C121 C122 35.34(15) . . . . ?
C131 P1 C121 C122 139.12(14) . . . . ?
Ru1 P1 C121 C122 -99.02(14) . . . . ?
C126 C121 C122 C123 3.5(3) . . . . ?
P1 C121 C122 C123 -177.15(14) . . . . ?
C121 C122 C123 C124 -1.4(3) . . . . ?
C122 C123 C124 C125 -1.5(3) . . . . ?
C123 C124 C125 C126 2.3(3) . . . . ?
C122 C121 C126 C125 -2.8(3) . . . . ?
P1 C121 C126 C125 177.91(14) . . . . ?
C124 C125 C126 C121 -0.1(3) . . . . ?
C111 P1 C131 C136 -6.60(16) . . . . ?
C121 P1 C131 C136 -108.91(15) . . . . ?
Ru1 P1 C131 C136 118.40(14) . . . . ?
C111 P1 C131 C132 175.72(14) . . . . ?
C121 P1 C131 C132 73.42(15) . . . . ?
Ru1 P1 C131 C132 -59.28(14) . . . . ?
C136 C131 C132 C133 5.2(3) . . . . ?
P1 C131 C132 C133 -177.05(14) . . . . ?
C131 C132 C133 C134 -2.1(3) . . . . ?
C132 C133 C134 C135 -2.6(3) . . . . ?
C133 C134 C135 C136 3.9(3) . . . . ?
C132 C131 C136 C135 -3.8(3) . . . . ?
P1 C131 C136 C135 178.51(14) . . . . ?
C134 C135 C136 C131 -0.7(3) . . . . ?
C217 C212 C213 C214 0.0(3) . . . . ?
C212 C213 C214 C215 -0.1(3) . . . . ?
C213 C214 C215 C216 -0.2(3) . . . . ?
C214 C215 C216 C217 0.6(3) . . . . ?
C213 C212 C217 C216 0.4(3) . . . . ?
C213 C212 C217 P2 179.79(15) . . . . ?
C215 C216 C217 C212 -0.7(3) . . . . ?
C215 C216 C217 P2 179.89(15) . . . . ?
C231 P2 C217 C212 121.04(15) . . . . ?
C221 P2 C217 C212 -131.71(15) . . . . ?
Ru1 P2 C217 C212 2.16(17) . . . . ?
C231 P2 C217 C216 -59.55(15) . . . . ?
C221 P2 C217 C216 47.70(15) . . . . ?
Ru1 P2 C217 C216 -178.43(12) . . . . ?
C231 P2 C221 C226 5.32(17) . . . . ?
C217 P2 C221 C226 -98.99(16) . . . . ?
Ru1 P2 C221 C226 132.08(13) . . . . ?
C231 P2 C221 C222 -179.82(13) . . . . ?
C217 P2 C221 C222 75.87(14) . . . . ?
Ru1 P2 C221 C222 -53.06(15) . . . . ?
C226 C221 C222 C223 0.1(3) . . . . ?
P2 C221 C222 C223 -175.04(14) . . . . ?
C221 C222 C223 C224 -1.4(3) . . . . ?
C222 C223 C224 C225 1.3(3) . . . . ?
C223 C224 C225 C226 0.1(3) . . . . ?
C222 C221 C226 C225 1.3(3) . . . . ?
P2 C221 C226 C225 176.05(14) . . . . ?
C224 C225 C226 C221 -1.4(3) . . . . ?
C221 P2 C231 C232 61.01(15) . . . . ?
C217 P2 C231 C232 162.05(14) . . . . ?
Ru1 P2 C231 C232 -74.18(14) . . . . ?
C221 P2 C231 C236 -128.32(14) . . . . ?
C217 P2 C231 C236 -27.28(16) . . . . ?
Ru1 P2 C231 C236 96.49(14) . . . . ?
C236 C231 C232 C233 1.0(3) . . . . ?
P2 C231 C232 C233 171.95(14) . . . . ?
C231 C232 C233 C234 -0.9(3) . . . . ?
C232 C233 C234 C235 0.4(3) . . . . ?
C233 C234 C235 C236 0.1(3) . . . . ?
C234 C235 C236 C231 -0.1(3) . . . . ?
C232 C231 C236 C235 -0.5(3) . . . . ?
P2 C231 C236 C235 -171.28(14) . . . . ?
