#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:03:12 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059874.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_7059874
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         'C44 H43 N O2 P2 Ru'
_chemical_formula_sum            'C44 H43 N O2 P2 Ru'
_chemical_formula_weight         780.80
_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                 113.563(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8214(1)
_cell_length_b                   22.3082(1)
_cell_length_c                   14.6199(1)
_cell_measurement_reflns_used    20503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.244
_cell_measurement_theta_min      3.833
_cell_volume                     3832.96(5)
_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 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0864112
_diffrn_orient_matrix_UB_12      0.0474833
_diffrn_orient_matrix_UB_13      0.0018829
_diffrn_orient_matrix_UB_21      -0.0985516
_diffrn_orient_matrix_UB_22      -0.0410949
_diffrn_orient_matrix_UB_23      -0.0643514
_diffrn_orient_matrix_UB_31      -0.0016581
_diffrn_orient_matrix_UB_32      -0.0287536
_diffrn_orient_matrix_UB_33      0.0952214
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38371
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.276
_diffrn_reflns_theta_max         67.276
_diffrn_reflns_theta_min         3.761
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.386
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.65011
_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            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071
_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     456
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0323
_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/[σ²(Fo²)+(0.0542P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5985
_reflns_number_total             6847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03093g2.cif
_cod_data_source_block           dph120
_cod_depositor_comments
'Adding full bibliography for 7059874--7059882.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059874
_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   0.324
_shelx_estimated_absorpt_t_max   0.814
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 0.35205(2) 0.58732(2) 0.19761(2) 0.01902(8) Uani 1 1 d . . . . .
N1 N 0.96961(19) 0.36884(11) 0.50409(18) 0.0292(5) Uani 1 1 d . . . . .
O1 O 1.03466(19) 0.38371(11) 0.58953(15) 0.0435(5) Uani 1 1 d . . . . .
O2 O 0.98260(17) 0.32306(9) 0.46309(16) 0.0375(5) Uani 1 1 d . . . . .
C10 C 0.5008(2) 0.54410(11) 0.25918(19) 0.0231(5) Uani 1 1 d . . . . .
C11 C 0.3619(2) 0.56795(12) 0.43105(19) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.417565 0.572267 0.500945 0.028 Uiso 1 1 calc R U . . .
H11B H 0.284663 0.573746 0.429596 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3713(2) 0.50530(11) 0.39278(18) 0.0228(5) Uani 1 1 d . . . . .
H12A H 0.339192 0.474986 0.423688 0.027 Uiso 1 1 calc R U . . .
H12B H 0.451983 0.495159 0.409077 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5912(2) 0.51762(12) 0.2954(2) 0.0249(5) Uani 1 1 d . . . . .
C21 C 0.6900(2) 0.48201(12) 0.34530(19) 0.0242(5) Uani 1 1 d . . . . .
C22 C 0.7005(2) 0.42458(12) 0.3092(2) 0.0257(5) Uani 1 1 d . . . . .
H22 H 0.643717 0.411186 0.247834 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7909(2) 0.38745(12) 0.3608(2) 0.0260(6) Uani 1 1 d . . . . .
H23 H 0.796307 0.348736 0.335943 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8742(2) 0.40794(11) 0.4500(2) 0.0243(5) Uani 1 1 d . . . . .
C25 C 0.8687(2) 0.46483(12) 0.4875(2) 0.0262(6) Uani 1 1 d . . . . .
H25 H 0.926771 0.478176 0.548259 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7778(2) 0.50121(12) 0.4351(2) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.774101 0.540179 0.459785 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4011(2) 0.62354(12) 0.07719(19) 0.0253(5) Uani 1 1 d . . . . .
C52 C 0.3446(2) 0.66998(12) 0.10578(19) 0.0264(6) Uani 1 1 d . . . . .
C53 C 0.2300(2) 0.65046(12) 0.08419(19) 0.0254(5) Uani 1 1 d . . . . .
C54 C 0.2172(2) 0.59192(12) 0.04157(18) 0.0246(5) Uani 1 1 d . . . . .
C55 C 0.3232(2) 0.57437(12) 0.03865(18) 0.0245(5) Uani 1 1 d . . . . .
C151 C 0.5194(3) 0.62645(14) 0.0794(2) 0.0340(6) Uani 1 1 d . . . . .
H15A H 0.557808 0.587975 0.102452 0.051 Uiso 1 1 calc R U . . .
H15B H 0.562320 0.658347 0.124981 0.051 Uiso 1 1 calc R U . . .
H15C H 0.514976 0.634925 0.012174 0.051 Uiso 1 1 calc R U . . .
C152 C 0.3880(3) 0.73193(13) 0.1386(2) 0.0360(7) Uani 1 1 d . . . . .
H15D H 0.353625 0.747612 0.182710 0.054 Uiso 1 1 calc R U . . .
H15E H 0.367860 0.757961 0.079989 0.054 Uiso 1 1 calc R U . . .
H15F H 0.470908 0.730817 0.174465 0.054 Uiso 1 1 calc R U . . .
C153 C 0.1374(3) 0.68963(14) 0.0895(2) 0.0332(6) Uani 1 1 d . . . . .
H15G H 0.167204 0.713164 0.151181 0.050 Uiso 1 1 calc R U . . .
H15H H 0.074259 0.664541 0.088677 0.050 Uiso 1 1 calc R U . . .
H15I H 0.110114 0.716756 0.031940 0.050 Uiso 1 1 calc R U . . .
C154 C 0.1079(2) 0.55775(14) -0.0043(2) 0.0318(6) Uani 1 1 d . . . . .
H15J H 0.061605 0.564942 0.034131 0.048 Uiso 1 1 calc R U . . .
H15K H 0.124431 0.514826 -0.003707 0.048 Uiso 1 1 calc R U . . .
H15L H 0.066246 0.571129 -0.073232 0.048 Uiso 1 1 calc R U . . .
C155 C 0.3470(3) 0.51795(13) -0.0058(2) 0.0311(6) Uani 1 1 d . . . . .
H15M H 0.424208 0.504019 0.034973 0.047 Uiso 1 1 calc R U . . .
H15N H 0.340242 0.526061 -0.073805 0.047 Uiso 1 1 calc R U . . .
H15O H 0.292021 0.486978 -0.007505 0.047 Uiso 1 1 calc R U . . .
P1 P 0.38992(5) 0.62572(3) 0.35158(5) 0.02047(14) Uani 1 1 d . . . . .
C111 C 0.5353(2) 0.65125(11) 0.42988(19) 0.0239(5) Uani 1 1 d . . . . .
C112 C 0.6175(2) 0.65649(12) 0.3904(2) 0.0265(6) Uani 1 1 d . . . . .
H112 H 0.598153 0.647773 0.321969 0.032 Uiso 1 1 calc R U . . .
C113 C 0.7272(2) 0.67434(13) 0.4504(2) 0.0318(6) Uani 1 1 d . . . . .
H113 H 0.782776 0.677380 0.423014 0.038 Uiso 1 1 calc R U . . .
C114 C 0.7562(3) 0.68772(13) 0.5496(2) 0.0347(7) Uani 1 1 d . . . . .
H114 H 0.831822 0.699505 0.590389 0.042 Uiso 1 1 calc R U . . .
C115 C 0.6753(3) 0.68402(13) 0.5900(2) 0.0344(6) Uani 1 1 d . . . . .
H115 H 0.694956 0.693767 0.658157 0.041 Uiso 1 1 calc R U . . .
C116 C 0.5648(2) 0.66586(12) 0.5299(2) 0.0292(6) Uani 1 1 d . . . . .
H116 H 0.509180 0.663419 0.557347 0.035 Uiso 1 1 calc R U . . .
C121 C 0.3058(2) 0.69044(12) 0.36106(18) 0.0238(5) Uani 1 1 d . . . . .
C122 C 0.3489(3) 0.74870(12) 0.36715(19) 0.0277(6) Uani 1 1 d . . . . .
H122 H 0.424896 0.754454 0.373579 0.033 Uiso 1 1 calc R U . . .
C123 C 0.2815(3) 0.79820(13) 0.3639(2) 0.0322(6) Uani 1 1 d . . . . .
H123 H 0.311755 0.837461 0.367875 0.039 Uiso 1 1 calc R U . . .
C124 C 0.1704(3) 0.79053(14) 0.3548(2) 0.0345(7) Uani 1 1 d . . . . .
H124 H 0.124190 0.824405 0.351784 0.041 Uiso 1 1 calc R U . . .
C125 C 0.1271(3) 0.73299(13) 0.3502(2) 0.0324(6) Uani 1 1 d . . . . .
H125 H 0.051502 0.727468 0.345184 0.039 Uiso 1 1 calc R U . . .
C126 C 0.1941(2) 0.68352(13) 0.3530(2) 0.0285(6) Uani 1 1 d . . . . .
H126 H 0.163465 0.644371 0.349325 0.034 Uiso 1 1 calc R U . . .
P2 P 0.29001(5) 0.50698(3) 0.25627(5) 0.02054(14) Uani 1 1 d . . . . .
C211 C 0.1446(2) 0.50116(12) 0.25030(18) 0.0237(5) Uani 1 1 d . . . . .
C212 C 0.0706(2) 0.54926(13) 0.21889(19) 0.0267(6) Uani 1 1 d . . . . .
H212 H 0.093871 0.584866 0.196723 0.032 Uiso 1 1 calc R U . . .
C213 C -0.0380(2) 0.54606(14) 0.2194(2) 0.0319(6) Uani 1 1 d . . . . .
H213 H -0.088043 0.579403 0.198189 0.038 Uiso 1 1 calc R U . . .
C214 C -0.0723(3) 0.49375(15) 0.2511(2) 0.0360(7) Uani 1 1 d . . . . .
H214 H -0.146292 0.491165 0.251085 0.043 Uiso 1 1 calc R U . . .
C215 C 0.0013(3) 0.44548(14) 0.2827(2) 0.0333(7) Uani 1 1 d . . . . .
H215 H -0.022155 0.409847 0.304723 0.040 Uiso 1 1 calc R U . . .
C216 C 0.1086(2) 0.44898(13) 0.2824(2) 0.0284(6) Uani 1 1 d . . . . .
H216 H 0.158631 0.415632 0.304148 0.034 Uiso 1 1 calc R U . . .
C221 C 0.3071(2) 0.43346(12) 0.20819(19) 0.0236(5) Uani 1 1 d . . . . .
C222 C 0.2179(3) 0.40908(13) 0.1263(2) 0.0325(6) Uani 1 1 d . . . . .
H222 H 0.146059 0.428576 0.100606 0.039 Uiso 1 1 calc R U . . .
C223 C 0.2330(3) 0.35655(15) 0.0819(2) 0.0415(7) Uani 1 1 d . . . . .
H223 H 0.171734 0.340498 0.025800 0.050 Uiso 1 1 calc R U . . .
C224 C 0.3373(3) 0.32762(13) 0.1195(3) 0.0386(7) Uani 1 1 d . . . . .
H224 H 0.347687 0.291621 0.089426 0.046 Uiso 1 1 calc R U . . .
C225 C 0.4259(3) 0.35124(12) 0.2006(2) 0.0317(6) Uani 1 1 d . . . . .
H225 H 0.497368 0.331400 0.226400 0.038 Uiso 1 1 calc R U . . .
C226 C 0.4113(2) 0.40393(12) 0.2449(2) 0.0262(6) Uani 1 1 d . . . . .
H226 H 0.473065 0.419877 0.300731 0.031 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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C10 Ru1 C55 97.96(10) . . ?
C10 Ru1 C51 90.62(10) . . ?
C55 Ru1 C51 37.59(10) . . ?
C10 Ru1 C54 133.37(10) . . ?
C55 Ru1 C54 37.33(10) . . ?
C51 Ru1 C54 61.97(10) . . ?
C10 Ru1 C53 152.41(10) . . ?
C55 Ru1 C53 62.38(9) . . ?
C51 Ru1 C53 61.90(10) . . ?
C54 Ru1 C53 36.94(10) . . ?
C10 Ru1 C52 117.83(10) . . ?
C55 Ru1 C52 62.28(10) . . ?
C51 Ru1 C52 36.75(10) . . ?
C54 Ru1 C52 61.77(10) . . ?
C53 Ru1 C52 37.18(10) . . ?
C10 Ru1 P2 82.19(7) . . ?
C55 Ru1 P2 110.89(7) . . ?
C51 Ru1 P2 146.47(7) . . ?
C54 Ru1 P2 100.17(7) . . ?
C53 Ru1 P2 121.74(7) . . ?
C52 Ru1 P2 158.89(8) . . ?
C10 Ru1 P1 87.03(7) . . ?
C55 Ru1 P1 164.97(7) . . ?
C51 Ru1 P1 128.74(7) . . ?
C54 Ru1 P1 139.60(7) . . ?
C53 Ru1 P1 107.63(7) . . ?
C52 Ru1 P1 102.85(7) . . ?
P2 Ru1 P1 83.77(2) . . ?
O2 N1 O1 123.2(2) . . ?
O2 N1 C24 118.8(2) . . ?
O1 N1 C24 118.0(2) . . ?
C20 C10 Ru1 179.1(2) . . ?
C12 C11 P1 109.92(17) . . ?
C12 C11 H11A 109.7 . . ?
P1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
P1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 P2 106.49(17) . . ?
C11 C12 H12A 110.4 . . ?
P2 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
P2 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C10 C20 C21 172.0(3) . . ?
C26 C21 C22 117.6(2) . . ?
C26 C21 C20 121.5(2) . . ?
C22 C21 C20 120.8(2) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 N1 118.5(2) . . ?
C25 C24 N1 119.7(2) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C52 C51 C55 108.4(2) . . ?
C52 C51 C151 126.2(3) . . ?
C55 C51 C151 125.3(2) . . ?
C52 C51 Ru1 72.27(14) . . ?
C55 C51 Ru1 70.36(14) . . ?
C151 C51 Ru1 126.50(19) . . ?
C51 C52 C53 108.1(2) . . ?
C51 C52 C152 126.9(3) . . ?
C53 C52 C152 124.4(3) . . ?
C51 C52 Ru1 70.98(14) . . ?
C53 C52 Ru1 71.40(14) . . ?
C152 C52 Ru1 129.91(19) . . ?
C54 C53 C52 107.5(2) . . ?
C54 C53 C153 126.9(3) . . ?
C52 C53 C153 124.8(3) . . ?
C54 C53 Ru1 71.03(15) . . ?
C52 C53 Ru1 71.42(15) . . ?
C153 C53 Ru1 130.94(18) . . ?
C53 C54 C55 108.6(2) . . ?
C53 C54 C154 125.7(3) . . ?
C55 C54 C154 125.2(2) . . ?
C53 C54 Ru1 72.03(14) . . ?
C55 C54 Ru1 70.34(14) . . ?
C154 C54 Ru1 129.30(18) . . ?
C54 C55 C51 107.4(2) . . ?
C54 C55 C155 127.0(2) . . ?
C51 C55 C155 125.3(2) . . ?
C54 C55 Ru1 72.32(14) . . ?
C51 C55 Ru1 72.05(14) . . ?
C155 C55 Ru1 125.70(19) . . ?
C51 C151 H15A 109.5 . . ?
C51 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C51 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C52 C152 H15D 109.5 . . ?
C52 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C52 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C53 C153 H15G 109.5 . . ?
C53 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C53 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C54 C154 H15J 109.5 . . ?
C54 C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C54 C154 H15L 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
C55 C155 H15M 109.5 . . ?
C55 C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C55 C155 H15O 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
C121 P1 C111 100.85(12) . . ?
C121 P1 C11 103.32(12) . . ?
C111 P1 C11 103.04(12) . . ?
C121 P1 Ru1 118.09(8) . . ?
C111 P1 Ru1 119.60(9) . . ?
C11 P1 Ru1 109.80(8) . . ?
C112 C111 C116 118.8(2) . . ?
C112 C111 P1 120.8(2) . . ?
C116 C111 P1 120.4(2) . . ?
C113 C112 C111 120.4(3) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 120.5(3) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 120.1(3) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 119.5(3) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 120.7(3) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C126 C121 C122 118.2(2) . . ?
C126 C121 P1 121.2(2) . . ?
C122 C121 P1 120.3(2) . . ?
C123 C122 C121 120.7(3) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 120.3(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.6(3) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C126 C125 C124 120.2(3) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C121 121.0(3) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
C221 P2 C211 101.17(12) . . ?
C221 P2 C12 107.10(12) . . ?
C211 P2 C12 100.02(12) . . ?
C221 P2 Ru1 116.69(8) . . ?
C211 P2 Ru1 122.82(9) . . ?
C12 P2 Ru1 107.07(8) . . ?
C212 C211 C216 118.8(2) . . ?
C212 C211 P2 120.6(2) . . ?
C216 C211 P2 120.5(2) . . ?
C211 C212 C213 120.7(3) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 119.6(3) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C215 C214 C213 120.0(3) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C216 C215 C214 120.2(3) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 120.7(3) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C226 C221 C222 118.6(2) . . ?
C226 C221 P2 121.3(2) . . ?
C222 C221 P2 119.7(2) . . ?
C223 C222 C221 120.7(3) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C222 120.0(3) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 119.7(3) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.5(3) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.5(3) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
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 C10 2.001(3) . ?
Ru1 C55 2.221(2) . ?
Ru1 C51 2.244(2) . ?
Ru1 C54 2.247(3) . ?
Ru1 C53 2.260(3) . ?
Ru1 C52 2.260(3) . ?
Ru1 P2 2.2639(6) . ?
Ru1 P1 2.2721(6) . ?
N1 O2 1.229(3) . ?
N1 O1 1.238(3) . ?
N1 C24 1.452(3) . ?
C10 C20 1.218(4) . ?
C11 C12 1.528(4) . ?
C11 P1 1.864(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.846(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C21 1.424(4) . ?
C21 C26 1.412(4) . ?
C21 C22 1.412(4) . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C51 C52 1.420(4) . ?
C51 C55 1.438(4) . ?
C51 C151 1.505(4) . ?
C52 C53 1.441(4) . ?
C52 C152 1.495(4) . ?
C53 C54 1.428(4) . ?
C53 C153 1.501(4) . ?
C54 C55 1.430(4) . ?
C54 C154 1.498(4) . ?
C55 C155 1.503(4) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
P1 C121 1.840(3) . ?
P1 C111 1.845(3) . ?
C111 C112 1.394(4) . ?
C111 C116 1.394(4) . ?
C112 C113 1.386(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.378(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.396(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.398(4) . ?
C121 C122 1.401(4) . ?
C122 C123 1.391(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.388(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.832(3) . ?
P2 C211 1.836(3) . ?
C211 C212 1.383(4) . ?
C211 C216 1.400(4) . ?
C212 C213 1.397(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.391(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.381(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.390(4) . ?
C221 C222 1.394(4) . ?
C222 C223 1.390(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.386(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.377(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.390(4) . ?
C225 H225 0.9500 . ?
C226 H226 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
P1 C11 C12 P2 -46.7(2) . . . . ?
C26 C21 C22 C23 2.1(4) . . . . ?
C20 C21 C22 C23 -174.7(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C23 C24 N1 -179.9(2) . . . . ?
O2 N1 C24 C23 10.4(4) . . . . ?
O1 N1 C24 C23 -170.1(2) . . . . ?
O2 N1 C24 C25 -168.9(2) . . . . ?
O1 N1 C24 C25 10.5(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
N1 C24 C25 C26 179.9(2) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C22 C21 C26 C25 -2.1(4) . . . . ?
C20 C21 C26 C25 174.6(2) . . . . ?
C55 C51 C52 C53 -0.7(3) . . . . ?
C151 C51 C52 C53 175.2(2) . . . . ?
Ru1 C51 C52 C53 -62.12(17) . . . . ?
C55 C51 C52 C152 -172.4(3) . . . . ?
C151 C51 C52 C152 3.5(4) . . . . ?
Ru1 C51 C52 C152 126.1(3) . . . . ?
C55 C51 C52 Ru1 61.45(17) . . . . ?
C151 C51 C52 Ru1 -122.7(3) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C152 C52 C53 C54 171.6(2) . . . . ?
Ru1 C52 C53 C54 -62.26(17) . . . . ?
C51 C52 C53 C153 -170.7(2) . . . . ?
C152 C52 C53 C153 1.3(4) . . . . ?
Ru1 C52 C53 C153 127.5(2) . . . . ?
C51 C52 C53 Ru1 61.85(17) . . . . ?
C152 C52 C53 Ru1 -126.2(3) . . . . ?
C52 C53 C54 C55 1.3(3) . . . . ?
C153 C53 C54 C55 171.4(2) . . . . ?
Ru1 C53 C54 C55 -61.17(18) . . . . ?
C52 C53 C54 C154 -171.6(2) . . . . ?
C153 C53 C54 C154 -1.5(4) . . . . ?
Ru1 C53 C54 C154 125.9(3) . . . . ?
C52 C53 C54 Ru1 62.50(17) . . . . ?
C153 C53 C54 Ru1 -127.5(3) . . . . ?
C53 C54 C55 C51 -1.7(3) . . . . ?
C154 C54 C55 C51 171.2(2) . . . . ?
Ru1 C54 C55 C51 -63.98(17) . . . . ?
C53 C54 C55 C155 -176.0(2) . . . . ?
C154 C54 C55 C155 -3.1(4) . . . . ?
Ru1 C54 C55 C155 121.8(3) . . . . ?
C53 C54 C55 Ru1 62.23(18) . . . . ?
C154 C54 C55 Ru1 -124.8(3) . . . . ?
C52 C51 C55 C54 1.5(3) . . . . ?
C151 C51 C55 C54 -174.4(2) . . . . ?
Ru1 C51 C55 C54 64.15(17) . . . . ?
C52 C51 C55 C155 175.8(2) . . . . ?
C151 C51 C55 C155 -0.1(4) . . . . ?
Ru1 C51 C55 C155 -121.5(3) . . . . ?
C52 C51 C55 Ru1 -62.67(17) . . . . ?
C151 C51 C55 Ru1 121.4(3) . . . . ?
C12 C11 P1 C121 151.15(18) . . . . ?
C12 C11 P1 C111 -104.17(19) . . . . ?
C12 C11 P1 Ru1 24.3(2) . . . . ?
C121 P1 C111 C112 -120.8(2) . . . . ?
C11 P1 C111 C112 132.6(2) . . . . ?
Ru1 P1 C111 C112 10.5(3) . . . . ?
C121 P1 C111 C116 59.0(2) . . . . ?
C11 P1 C111 C116 -47.5(2) . . . . ?
Ru1 P1 C111 C116 -169.66(18) . . . . ?
C116 C111 C112 C113 1.7(4) . . . . ?
P1 C111 C112 C113 -178.5(2) . . . . ?
C111 C112 C113 C114 -0.6(4) . . . . ?
C112 C113 C114 C115 -0.7(4) . . . . ?
C113 C114 C115 C116 0.9(4) . . . . ?
C112 C111 C116 C115 -1.5(4) . . . . ?
P1 C111 C116 C115 178.7(2) . . . . ?
C114 C115 C116 C111 0.2(4) . . . . ?
C111 P1 C121 C126 -151.2(2) . . . . ?
C11 P1 C121 C126 -44.9(2) . . . . ?
Ru1 P1 C121 C126 76.5(2) . . . . ?
C111 P1 C121 C122 34.9(2) . . . . ?
C11 P1 C121 C122 141.2(2) . . . . ?
Ru1 P1 C121 C122 -97.4(2) . . . . ?
C126 C121 C122 C123 -0.8(4) . . . . ?
P1 C121 C122 C123 173.3(2) . . . . ?
C121 C122 C123 C124 0.2(4) . . . . ?
C122 C123 C124 C125 0.8(4) . . . . ?
C123 C124 C125 C126 -1.1(4) . . . . ?
C124 C125 C126 C121 0.4(4) . . . . ?
C122 C121 C126 C125 0.5(4) . . . . ?
P1 C121 C126 C125 -173.5(2) . . . . ?
C11 C12 P2 C221 176.85(17) . . . . ?
C11 C12 P2 C211 -78.07(19) . . . . ?
C11 C12 P2 Ru1 50.97(18) . . . . ?
C221 P2 C211 C212 -139.3(2) . . . . ?
C12 P2 C211 C212 110.9(2) . . . . ?
Ru1 P2 C211 C212 -7.1(2) . . . . ?
C221 P2 C211 C216 44.0(2) . . . . ?
C12 P2 C211 C216 -65.8(2) . . . . ?
Ru1 P2 C211 C216 176.26(17) . . . . ?
C216 C211 C212 C213 0.2(4) . . . . ?
P2 C211 C212 C213 -176.5(2) . . . . ?
C211 C212 C213 C214 -0.5(4) . . . . ?
C212 C213 C214 C215 0.5(4) . . . . ?
C213 C214 C215 C216 -0.3(4) . . . . ?
C214 C215 C216 C211 0.1(4) . . . . ?
C212 C211 C216 C215 0.0(4) . . . . ?
P2 C211 C216 C215 176.7(2) . . . . ?
C211 P2 C221 C226 -144.8(2) . . . . ?
C12 P2 C221 C226 -40.5(2) . . . . ?
Ru1 P2 C221 C226 79.3(2) . . . . ?
C211 P2 C221 C222 41.9(2) . . . . ?
C12 P2 C221 C222 146.2(2) . . . . ?
Ru1 P2 C221 C222 -93.9(2) . . . . ?
C226 C221 C222 C223 -0.4(4) . . . . ?
P2 C221 C222 C223 173.0(2) . . . . ?
C221 C222 C223 C224 0.5(5) . . . . ?
C222 C223 C224 C225 -0.3(5) . . . . ?
C223 C224 C225 C226 -0.1(5) . . . . ?
C224 C225 C226 C221 0.1(4) . . . . ?
C222 C221 C226 C225 0.1(4) . . . . ?
P2 C221 C226 C225 -173.2(2) . . . . ?
