#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:37:40 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566665.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_1566665
loop_
_publ_author_name
'Tossaint, Alex S.'
'Rebreyend, Christophe'
'Sinha, Vivek'
'Weber, Manuela'
'Canossa, Stefano'
'Pidko, Evgeny A.'
'Filonenko, Georgy A.'
_publ_section_title
;
 Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation
;
_journal_issue                   9
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2972
_journal_page_last               2977
_journal_paper_doi               10.1039/D2CY00485B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C51 H48 Cl N4 O2 P3 Ru'
_chemical_formula_weight         978.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.849(5)
_cell_length_b                   19.5041(3)
_cell_length_c                   21.0152(4)
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.34
_cell_volume                     10595(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            244603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.7253
_exptl_transmission_factor_min   0.6832
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0277
_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)+(0.0300P)²+8.1708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10525
_reflns_number_total             12154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy00485b2.cif
_cod_data_source_block           GFE1344_a_sq
_cod_depositor_comments
'Adding full bibliography for 1566663--1566665.cif.'
_cod_database_code               1566665
_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   0.832
_shelx_estimated_absorpt_t_max   0.928
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
C31 C 0.68776(7) 0.17591(8) 0.12049(7) 0.0190(3) Uani 1 1 d . . . . .
Ru1 Ru 0.63602(2) 0.25925(2) 0.26624(2) 0.01404(4) Uani 1 1 d . . . . .
P1 P 0.63335(2) 0.14550(2) 0.29757(2) 0.01842(9) Uani 1 1 d . . . . .
P2 P 0.64586(2) 0.37461(2) 0.28703(2) 0.01606(8) Uani 1 1 d . . . . .
P3 P 0.69569(2) 0.24724(2) 0.17683(2) 0.01650(8) Uani 1 1 d . . . . .
O1 O 0.53889(5) 0.26878(7) 0.18795(6) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.69380(5) 0.13607(7) 0.32659(7) 0.0193(3) Uani 1 1 d . . . . .
H1N H 0.7048(8) 0.0971(11) 0.3437(10) 0.029 Uiso 1 1 d . U . . .
N2 N 0.70024(5) 0.25499(7) 0.32877(6) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.70230(5) 0.37412(7) 0.32747(7) 0.0193(3) Uani 1 1 d . . . . .
H3N H 0.7153(8) 0.4096(11) 0.3406(10) 0.029 Uiso 1 1 d . U . . .
C1 C 0.71875(6) 0.19376(8) 0.34925(7) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.76038(7) 0.18936(9) 0.39094(8) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.773038 0.147016 0.404048 0.029 Uiso 1 1 calc R U . . .
C3 C 0.78243(7) 0.24958(9) 0.41233(8) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.809972 0.247767 0.440751 0.032 Uiso 1 1 calc R U . . .
C4 C 0.76415(7) 0.31252(9) 0.39212(8) 0.0235(3) Uani 1 1 d . . . . .
H4 H 0.779185 0.353044 0.406318 0.028 Uiso 1 1 calc R U . . .
C5 C 0.72266(6) 0.31360(8) 0.34996(7) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.59870(6) 0.41692(8) 0.33837(8) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.54841(7) 0.39230(9) 0.34439(8) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.538795 0.351959 0.323967 0.029 Uiso 1 1 calc R U . . .
C8 C 0.51245(7) 0.42801(11) 0.38098(9) 0.0318(4) Uani 1 1 d . . . . .
H8 H 0.478854 0.411462 0.384888 0.038 Uiso 1 1 calc R U . . .
C9 C 0.52654(8) 0.48807(12) 0.41154(9) 0.0381(5) Uani 1 1 d . . . . .
H9 H 0.502466 0.511875 0.435909 0.046 Uiso 1 1 calc R U . . .
C10 C 0.57669(8) 0.51262(11) 0.40570(10) 0.0399(5) Uani 1 1 d . . . . .
H10 H 0.586187 0.552800 0.426467 0.048 Uiso 1 1 calc R U . . .
C11 C 0.61268(8) 0.47781(10) 0.36924(9) 0.0317(4) Uani 1 1 d . . . . .
H11 H 0.646132 0.494828 0.365224 0.038 Uiso 1 1 calc R U . . .
C12 C 0.59047(7) 0.12442(9) 0.36419(9) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.54374(7) 0.15784(10) 0.37250(10) 0.0309(4) Uani 1 1 d . . . . .
H13 H 0.533583 0.191260 0.343517 0.037 Uiso 1 1 calc R U . . .
C14 C 0.51185(8) 0.14208(12) 0.42358(11) 0.0434(5) Uani 1 1 d . . . . .
H14 H 0.480131 0.164093 0.427949 0.052 Uiso 1 1 calc R U . . .
C15 C 0.52682(10) 0.09447(15) 0.46741(14) 0.0683(9) Uani 1 1 d . . . . .
H15 H 0.505678 0.084491 0.502001 0.082 Uiso 1 1 calc R U . . .
C16 C 0.57326(12) 0.06143(18) 0.46009(17) 0.0985(15) Uani 1 1 d . . . . .
H16 H 0.583639 0.029152 0.490053 0.118 Uiso 1 1 calc R U . . .
C17 C 0.60494(10) 0.07563(15) 0.40846(15) 0.0723(10) Uani 1 1 d . . . . .
H17 H 0.636039 0.052235 0.403607 0.087 Uiso 1 1 calc R U . . .
C18 C 0.62338(7) 0.07108(8) 0.24740(9) 0.0245(4) Uani 1 1 d . . . . .
C19 C 0.57298(8) 0.05974(10) 0.22597(11) 0.0370(5) Uani 1 1 d . . . . .
H19 H 0.546673 0.089487 0.238188 0.044 Uiso 1 1 calc R U . . .
C20 C 0.56172(8) 0.00465(12) 0.18669(13) 0.0474(6) Uani 1 1 d . . . . .
H20 H 0.527999 -0.002788 0.172880 0.057 Uiso 1 1 calc R U . . .
C21 C 0.60096(9) -0.03916(11) 0.16819(12) 0.0470(6) Uani 1 1 d . . . . .
H21 H 0.593589 -0.076335 0.142000 0.056 Uiso 1 1 calc R U . . .
C22 C 0.65115(9) -0.02790(10) 0.18847(11) 0.0396(5) Uani 1 1 d . . . . .
H22 H 0.677447 -0.057162 0.175260 0.048 Uiso 1 1 calc R U . . .
C23 C 0.66258(7) 0.02681(9) 0.22847(9) 0.0291(4) Uani 1 1 d . . . . .
H23 H 0.696297 0.033752 0.242493 0.035 Uiso 1 1 calc R U . . .
C24 C 0.65421(7) 0.44162(8) 0.22822(8) 0.0197(3) Uani 1 1 d . . . . .
C25 C 0.61001(7) 0.47148(9) 0.20186(8) 0.0242(3) Uani 1 1 d . . . . .
H25 H 0.577488 0.459122 0.216895 0.029 Uiso 1 1 calc R U . . .
C26 C 0.61430(8) 0.51941(9) 0.15345(9) 0.0293(4) Uani 1 1 d . . . . .
H26 H 0.584756 0.539213 0.136132 0.035 Uiso 1 1 calc R U . . .
C27 C 0.66283(8) 0.53775(9) 0.13092(9) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.665764 0.569569 0.098158 0.035 Uiso 1 1 calc R U . . .
C28 C 0.70682(7) 0.50890(9) 0.15700(9) 0.0262(4) Uani 1 1 d . . . . .
H28 H 0.739269 0.521421 0.141830 0.031 Uiso 1 1 calc R U . . .
C29 C 0.70264(7) 0.46122(8) 0.20582(8) 0.0220(3) Uani 1 1 d . . . . .
H29 H 0.732339 0.442327 0.223608 0.026 Uiso 1 1 calc R U . . .
C30 C 0.57635(6) 0.26460(8) 0.21741(8) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.72891(7) 0.15360(8) 0.08262(8) 0.0218(3) Uani 1 1 d . . . . .
H32 H 0.761519 0.172938 0.087836 0.026 Uiso 1 1 calc R U . . .
C33 C 0.72145(7) 0.10279(9) 0.03726(8) 0.0246(4) Uani 1 1 d . . . . .
H33 H 0.749161 0.087682 0.012774 0.029 Uiso 1 1 calc R U . . .
C34 C 0.67304(8) 0.07470(9) 0.02847(9) 0.0309(4) Uani 1 1 d . . . . .
H34 H 0.668081 0.040701 -0.001960 0.037 Uiso 1 1 calc R U . . .
C35 C 0.63176(8) 0.09716(11) 0.06502(10) 0.0362(5) Uani 1 1 d . . . . .
H35 H 0.599014 0.078574 0.058844 0.043 Uiso 1 1 calc R U . . .
C36 C 0.63934(7) 0.14753(9) 0.11095(9) 0.0274(4) Uani 1 1 d . . . . .
H36 H 0.611551 0.162285 0.135501 0.033 Uiso 1 1 calc R U . . .
C37 C 0.69910(7) 0.31650(8) 0.11768(8) 0.0214(3) Uani 1 1 d . . . . .
C38 C 0.65276(7) 0.34622(9) 0.09869(8) 0.0259(4) Uani 1 1 d . . . . .
H38 H 0.622129 0.333879 0.118879 0.031 Uiso 1 1 calc R U . . .
C39 C 0.65171(9) 0.39427(10) 0.04976(9) 0.0328(4) Uani 1 1 d . . . . .
H39 H 0.620387 0.413260 0.036964 0.039 Uiso 1 1 calc R U . . .
C40 C 0.69705(9) 0.41383(9) 0.02016(9) 0.0344(5) Uani 1 1 d . . . . .
H40 H 0.696422 0.446537 -0.012032 0.041 Uiso 1 1 calc R U . . .
C41 C 0.74315(9) 0.38471(9) 0.03852(9) 0.0330(4) Uani 1 1 d . . . . .
H41 H 0.773699 0.397817 0.018551 0.040 Uiso 1 1 calc R U . . .
C42 C 0.74450(8) 0.33573(9) 0.08681(8) 0.0270(4) Uani 1 1 d . . . . .
H42 H 0.775804 0.315842 0.098435 0.032 Uiso 1 1 calc R U . . .
C43 C 0.76185(6) 0.23718(9) 0.20569(8) 0.0211(3) Uani 1 1 d . . . . .
C44 C 0.79147(7) 0.29440(10) 0.22189(8) 0.0271(4) Uani 1 1 d . . . . .
H44 H 0.778420 0.338143 0.214641 0.032 Uiso 1 1 calc R U . . .
C45 C 0.84007(8) 0.28675(12) 0.24863(10) 0.0357(4) Uani 1 1 d . . . . .
H45 H 0.859726 0.325204 0.258624 0.043 Uiso 1 1 calc R U . . .
C46 C 0.85939(8) 0.22173(13) 0.26050(10) 0.0390(5) Uani 1 1 d . . . . .
H46 H 0.892115 0.216600 0.278272 0.047 Uiso 1 1 calc R U . . .
C47 C 0.83019(8) 0.16452(11) 0.24601(9) 0.0338(4) Uani 1 1 d . . . . .
H47 H 0.843046 0.120944 0.254549 0.041 Uiso 1 1 calc R U . . .
C48 C 0.78157(7) 0.17211(10) 0.21866(8) 0.0252(4) Uani 1 1 d . . . . .
H48 H 0.762023 0.133476 0.208933 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.73883(2) 0.00056(2) 0.38557(2) 0.02281(8) Uani 1 1 d . . . . .
O2 O 0.55844(12) 0.61370(14) 0.04979(11) 0.1083(10) Uani 1 1 d . . . . .
N4 N 0.61179(8) 0.70443(11) 0.02814(8) 0.0456(5) Uani 1 1 d . . . . .
C49 C 0.58592(13) 0.64698(16) 0.01318(13) 0.0714(9) Uani 1 1 d . . . . .
H49 H 0.588987 0.630949 -0.028327 0.086 Uiso 1 1 calc R U . . .
C50 C 0.64119(12) 0.74095(17) -0.01786(14) 0.0664(8) Uani 1 1 d . . . . .
H50A H 0.636850 0.719939 -0.058822 0.100 Uiso 1 1 calc R U . . .
H50B H 0.677096 0.739969 -0.006205 0.100 Uiso 1 1 calc R U . . .
H50C H 0.629498 0.787631 -0.019631 0.100 Uiso 1 1 calc R U . . .
C51 C 0.60880(13) 0.73087(17) 0.09148(13) 0.0709(9) Uani 1 1 d . . . . .
H51A H 0.594378 0.776215 0.090497 0.106 Uiso 1 1 calc R U . . .
H51B H 0.642840 0.732530 0.109674 0.106 Uiso 1 1 calc R U . . .
H51C H 0.587160 0.701613 0.116805 0.106 Uiso 1 1 calc R U . . .
H1R H 0.6034(9) 0.2677(11) 0.3252(10) 0.036(6) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C36 C31 C32 118.79(15) . . ?
C36 C31 P3 119.80(13) . . ?
C32 C31 P3 121.16(13) . . ?
C30 Ru1 N2 175.17(6) . . ?
C30 Ru1 P2 98.14(5) . . ?
N2 Ru1 P2 80.46(4) . . ?
C30 Ru1 P1 100.74(5) . . ?
N2 Ru1 P1 79.01(4) . . ?
P2 Ru1 P1 152.166(16) . . ?
C30 Ru1 P3 96.03(5) . . ?
N2 Ru1 P3 88.77(4) . . ?
P2 Ru1 P3 99.772(14) . . ?
P1 Ru1 P3 98.385(14) . . ?
C30 Ru1 H1R 89.0(8) . . ?
N2 Ru1 H1R 86.2(8) . . ?
P2 Ru1 H1R 78.4(8) . . ?
P1 Ru1 H1R 81.6(8) . . ?
P3 Ru1 H1R 174.9(8) . . ?
N1 P1 C18 104.75(8) . . ?
N1 P1 C12 105.05(8) . . ?
C18 P1 C12 100.30(9) . . ?
N1 P1 Ru1 100.34(5) . . ?
C18 P1 Ru1 127.31(6) . . ?
C12 P1 Ru1 116.77(6) . . ?
N3 P2 C24 104.15(7) . . ?
N3 P2 C6 106.40(7) . . ?
C24 P2 C6 99.02(8) . . ?
N3 P2 Ru1 100.67(5) . . ?
C24 P2 Ru1 125.99(5) . . ?
C6 P2 Ru1 118.65(6) . . ?
C43 P3 C37 105.00(8) . . ?
C43 P3 C31 103.72(8) . . ?
C37 P3 C31 97.24(7) . . ?
C43 P3 Ru1 110.27(5) . . ?
C37 P3 Ru1 118.69(6) . . ?
C31 P3 Ru1 119.85(6) . . ?
C1 N1 P1 117.91(11) . . ?
C1 N1 H1N 114.0(13) . . ?
P1 N1 H1N 122.5(13) . . ?
C1 N2 C5 119.15(14) . . ?
C1 N2 Ru1 120.50(11) . . ?
C5 N2 Ru1 120.33(10) . . ?
C5 N3 P2 120.55(11) . . ?
C5 N3 H3N 116.9(15) . . ?
P2 N3 H3N 121.4(15) . . ?
N2 C1 N1 116.29(14) . . ?
N2 C1 C2 121.81(15) . . ?
N1 C1 C2 121.89(15) . . ?
C3 C2 C1 118.17(16) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.96(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.21(16) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N2 C5 N3 116.54(14) . . ?
N2 C5 C4 121.69(15) . . ?
N3 C5 C4 121.78(15) . . ?
C7 C6 C11 119.44(16) . . ?
C7 C6 P2 121.45(13) . . ?
C11 C6 P2 119.00(14) . . ?
C6 C7 C8 120.06(17) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.23(18) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.78(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.54(19) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 119.94(18) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C17 C12 C13 118.40(18) . . ?
C17 C12 P1 120.33(15) . . ?
C13 C12 P1 121.26(14) . . ?
C12 C13 C14 120.79(18) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.3(2) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C23 C18 C19 119.33(17) . . ?
C23 C18 P1 124.09(14) . . ?
C19 C18 P1 116.57(14) . . ?
C20 C19 C18 120.73(19) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.52(19) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.24(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.50(19) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.68(18) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C29 C24 C25 119.15(15) . . ?
C29 C24 P2 122.44(13) . . ?
C25 C24 P2 118.29(13) . . ?
C26 C25 C24 120.46(17) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.77(17) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.23(17) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.10(17) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.27(16) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
O1 C30 Ru1 178.66(15) . . ?
C33 C32 C31 120.49(16) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.12(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.93(17) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.97(18) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.69(17) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 118.71(16) . . ?
C38 C37 P3 117.37(13) . . ?
C42 C37 P3 123.61(14) . . ?
C37 C38 C39 120.67(18) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.16(19) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.68(17) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.58(18) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.18(18) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 118.65(16) . . ?
C48 C43 P3 120.35(13) . . ?
C44 C43 P3 120.61(13) . . ?
C45 C44 C43 120.71(18) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.93(19) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.17(18) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 119.95(19) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.55(18) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C49 N4 C50 121.7(2) . . ?
C49 N4 C51 119.5(2) . . ?
C50 N4 C51 118.8(2) . . ?
O2 C49 N4 125.5(3) . . ?
O2 C49 H49 117.2 . . ?
N4 C49 H49 117.2 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 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
C31 C36 1.383(2) . ?
C31 C32 1.398(2) . ?
C31 P3 1.8385(16) . ?
Ru1 C30 1.8556(17) . ?
Ru1 N2 2.1189(14) . ?
Ru1 P2 2.3062(4) . ?
Ru1 P1 2.3153(4) . ?
Ru1 P3 2.4421(5) . ?
Ru1 H1R 1.51(2) . ?
P1 N1 1.6874(15) . ?
P1 C18 1.8124(18) . ?
P1 C12 1.8323(18) . ?
P2 N3 1.6883(14) . ?
P2 C24 1.8116(17) . ?
P2 C6 1.8251(17) . ?
P3 C43 1.8250(17) . ?
P3 C37 1.8378(16) . ?
O1 C30 1.152(2) . ?
N1 C1 1.382(2) . ?
N1 H1N 0.89(2) . ?
N2 C1 1.357(2) . ?
N2 C5 1.357(2) . ?
N3 C5 1.376(2) . ?
N3 H3N 0.82(2) . ?
C1 C2 1.390(2) . ?
C2 C3 1.381(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9300 . ?
C6 C7 1.392(2) . ?
C6 C11 1.401(2) . ?
C7 C8 1.393(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.382(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.389(2) . ?
C18 C19 1.396(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.391(2) . ?
C24 C25 1.397(2) . ?
C25 C26 1.386(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C32 C33 1.388(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.389(3) . ?
C37 C42 1.392(2) . ?
C38 C39 1.392(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.395(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.384(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
O2 C49 1.232(3) . ?
N4 C49 1.342(3) . ?
N4 C50 1.421(3) . ?
N4 C51 1.430(3) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
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
C36 C31 P3 C43 150.71(14) . . . . ?
C32 C31 P3 C43 -35.13(15) . . . . ?
C36 C31 P3 C37 -101.85(15) . . . . ?
C32 C31 P3 C37 72.31(14) . . . . ?
C36 C31 P3 Ru1 27.26(16) . . . . ?
C32 C31 P3 Ru1 -158.58(11) . . . . ?
C18 P1 N1 C1 159.41(12) . . . . ?
C12 P1 N1 C1 -95.39(13) . . . . ?
Ru1 P1 N1 C1 26.15(12) . . . . ?
C24 P2 N3 C5 -144.90(13) . . . . ?
C6 P2 N3 C5 111.05(13) . . . . ?
Ru1 P2 N3 C5 -13.28(13) . . . . ?
C5 N2 C1 N1 179.16(14) . . . . ?
Ru1 N2 C1 N1 0.61(19) . . . . ?
C5 N2 C1 C2 -0.6(2) . . . . ?
Ru1 N2 C1 C2 -179.14(12) . . . . ?
P1 N1 C1 N2 -20.00(19) . . . . ?
P1 N1 C1 C2 159.75(13) . . . . ?
N2 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 C3 -178.67(16) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C1 N2 C5 N3 179.89(14) . . . . ?
Ru1 N2 C5 N3 -1.56(19) . . . . ?
C1 N2 C5 C4 0.0(2) . . . . ?
Ru1 N2 C5 C4 178.59(12) . . . . ?
P2 N3 C5 N2 11.0(2) . . . . ?
P2 N3 C5 C4 -169.16(13) . . . . ?
C3 C4 C5 N2 0.0(2) . . . . ?
C3 C4 C5 N3 -179.82(16) . . . . ?
N3 P2 C6 C7 -138.42(14) . . . . ?
C24 P2 C6 C7 113.84(15) . . . . ?
Ru1 P2 C6 C7 -26.05(16) . . . . ?
N3 P2 C6 C11 45.51(16) . . . . ?
C24 P2 C6 C11 -62.24(15) . . . . ?
Ru1 P2 C6 C11 157.88(12) . . . . ?
C11 C6 C7 C8 -0.1(3) . . . . ?
P2 C6 C7 C8 -176.20(14) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C6 -0.6(3) . . . . ?
C7 C6 C11 C10 0.5(3) . . . . ?
P2 C6 C11 C10 176.63(16) . . . . ?
N1 P1 C12 C17 -32.9(2) . . . . ?
C18 P1 C12 C17 75.6(2) . . . . ?
Ru1 P1 C12 C17 -143.0(2) . . . . ?
N1 P1 C12 C13 145.39(17) . . . . ?
C18 P1 C12 C13 -106.14(18) . . . . ?
Ru1 P1 C12 C13 35.3(2) . . . . ?
C17 C12 C13 C14 -0.9(4) . . . . ?
P1 C12 C13 C14 -179.18(17) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
P1 C12 C17 C16 177.7(3) . . . . ?
C15 C16 C17 C12 1.2(6) . . . . ?
N1 P1 C18 C23 -12.34(18) . . . . ?
C12 P1 C18 C23 -121.05(17) . . . . ?
Ru1 P1 C18 C23 103.39(16) . . . . ?
N1 P1 C18 C19 169.19(15) . . . . ?
C12 P1 C18 C19 60.49(17) . . . . ?
Ru1 P1 C18 C19 -75.08(17) . . . . ?
C23 C18 C19 C20 0.6(3) . . . . ?
P1 C18 C19 C20 179.15(18) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
P1 C18 C23 C22 -178.29(16) . . . . ?
C21 C22 C23 C18 -1.0(3) . . . . ?
N3 P2 C24 C29 25.78(15) . . . . ?
C6 P2 C24 C29 135.34(14) . . . . ?
Ru1 P2 C24 C29 -89.00(14) . . . . ?
N3 P2 C24 C25 -158.20(13) . . . . ?
C6 P2 C24 C25 -48.64(14) . . . . ?
Ru1 P2 C24 C25 87.03(14) . . . . ?
C29 C24 C25 C26 0.8(3) . . . . ?
P2 C24 C25 C26 -175.36(14) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C25 C24 C29 C28 -1.3(2) . . . . ?
P2 C24 C29 C28 174.73(13) . . . . ?
C36 C31 C32 C33 -1.4(2) . . . . ?
P3 C31 C32 C33 -175.65(12) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
P3 C31 C36 C35 175.01(15) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C43 P3 C37 C38 -165.17(13) . . . . ?
C31 P3 C37 C38 88.48(14) . . . . ?
Ru1 P3 C37 C38 -41.41(15) . . . . ?
C43 P3 C37 C42 21.35(16) . . . . ?
C31 P3 C37 C42 -85.00(15) . . . . ?
Ru1 P3 C37 C42 145.10(12) . . . . ?
C42 C37 C38 C39 0.0(3) . . . . ?
P3 C37 C38 C39 -173.81(14) . . . . ?
C37 C38 C39 C40 -1.1(3) . . . . ?
C38 C39 C40 C41 1.1(3) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C38 C37 C42 C41 1.0(3) . . . . ?
P3 C37 C42 C41 174.41(13) . . . . ?
C40 C41 C42 C37 -1.0(3) . . . . ?
C37 P3 C43 C48 -141.55(14) . . . . ?
C31 P3 C43 C48 -40.03(15) . . . . ?
Ru1 P3 C43 C48 89.48(14) . . . . ?
C37 P3 C43 C44 45.67(15) . . . . ?
C31 P3 C43 C44 147.19(14) . . . . ?
Ru1 P3 C43 C44 -83.30(14) . . . . ?
C48 C43 C44 C45 1.8(3) . . . . ?
P3 C43 C44 C45 174.71(14) . . . . ?
C43 C44 C45 C46 -1.0(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C44 C43 C48 C47 -1.3(3) . . . . ?
P3 C43 C48 C47 -174.18(14) . . . . ?
C50 N4 C49 O2 -177.7(3) . . . . ?
C51 N4 C49 O2 0.6(5) . . . . ?
