#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:57:39 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704797.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_7704797
loop_
_publ_author_name
'Sánchez, Práxedes'
'Hernández-Juárez, Martín'
'Rendón, Nuria'
'López-Serrano, Joaquín'
'Santos, Laura L.'
'Álvarez, Eleuterio'
'Paneque, Margarita'
'Suárez, Andrés'
_publ_section_title
;
 Hydrogenation/dehydrogenation of N-heterocycles catalyzed by ruthenium
 complexes based on multimodal proton-responsive CNN(H) pincer ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9583
_journal_page_last               9587
_journal_paper_doi               10.1039/d0dt02326d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H46 N4 O P Ru, B F4, C H2 Cl2 '
_chemical_formula_sum            'C43 H48 B Cl2 F4 N4 O P Ru'
_chemical_formula_weight         926.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.8900(10)
_cell_angle_beta                 99.4460(10)
_cell_angle_gamma                95.6230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3501(2)
_cell_length_b                   13.8331(3)
_cell_length_c                   15.6821(4)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.53
_cell_volume                     2354.45(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0152
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.790
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       pism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8542
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0323
_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)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8172
_reflns_number_total             8542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02326d3.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7704797--7704798.cif.'
_cod_database_code               7704797
_shelx_shelxl_version_number     2016/6
_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   0.796
_shelx_estimated_absorpt_t_max   0.836
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.59337(2) 0.73932(2) 0.31862(2) 0.01758(10) Uani 1 1 d D . . . .
H1RU H 0.593084 0.725912 0.417469 0.021 Uiso 1 1 d DR U . . .
P1 P 0.62287(4) 0.77563(4) 0.17547(3) 0.02110(14) Uani 1 1 d . . . . .
O1 O 0.60111(15) 0.51979(11) 0.26248(13) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.32344(15) 0.65056(12) 0.29709(12) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.35012(16) 0.80526(13) 0.29469(12) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.59624(17) 0.89355(13) 0.37718(12) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.79111(15) 0.78696(13) 0.38155(11) 0.0227(4) Uani 1 1 d . . . . .
H4N H 0.827472 0.818104 0.338048 0.027 Uiso 1 1 calc R U . . .
C1 C 0.41163(17) 0.72651(14) 0.29899(12) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.22658(19) 0.77971(17) 0.28836(15) 0.0289(5) Uani 1 1 d . . . . .
H2 H 0.166230 0.822383 0.284145 0.035 Uiso 1 1 calc R U . . .
C3 C 0.21020(19) 0.68256(17) 0.28942(16) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.135428 0.642992 0.285650 0.038 Uiso 1 1 calc R U . . .
C4 C 0.33787(16) 0.55091(14) 0.30737(14) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.32461(18) 0.47450(16) 0.23167(15) 0.0269(4) Uani 1 1 d . . . . .
C6 C 0.3351(2) 0.37844(16) 0.24407(16) 0.0313(5) Uani 1 1 d . . . . .
H6 H 0.325889 0.324975 0.193503 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3589(2) 0.35846(17) 0.32862(17) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.3679(2) 0.43692(17) 0.40168(16) 0.0318(5) Uani 1 1 d . . . . .
H8 H 0.382803 0.424183 0.459474 0.038 Uiso 1 1 calc R U . . .
C9 C 0.35568(18) 0.53419(16) 0.39268(14) 0.0274(4) Uani 1 1 d . . . . .
C10 C 0.3006(2) 0.49256(19) 0.14029(16) 0.0405(6) Uani 1 1 d . . . . .
H10A H 0.242648 0.540350 0.137245 0.061 Uiso 1 1 calc R U . . .
H10B H 0.267411 0.429596 0.097686 0.061 Uiso 1 1 calc R U . . .
H10C H 0.376099 0.519617 0.125868 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3721(3) 0.2548(2) 0.3392(2) 0.0499(7) Uani 1 1 d . . . . .
H11A H 0.396444 0.255577 0.402319 0.075 Uiso 1 1 calc R U . . .
H11B H 0.433654 0.229127 0.306952 0.075 Uiso 1 1 calc R U . . .
H11C H 0.294944 0.211721 0.315369 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3587(2) 0.61583(19) 0.47330(16) 0.0378(5) Uani 1 1 d . . . . .
H12A H 0.428596 0.666311 0.480281 0.057 Uiso 1 1 calc R U . . .
H12B H 0.364827 0.587644 0.526045 0.057 Uiso 1 1 calc R U . . .
H12C H 0.284656 0.646687 0.466065 0.057 Uiso 1 1 calc R U . . .
C13 C 0.40336(19) 0.90259(15) 0.28693(15) 0.0281(5) Uani 1 1 d . . . . .
H13A H 0.340792 0.947679 0.287645 0.034 Uiso 1 1 calc R U . . .
H13B H 0.429181 0.895164 0.228878 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5086(2) 0.94979(15) 0.35834(15) 0.0280(5) Uani 1 1 d . . . . .
C15 C 0.5170(2) 1.04791(17) 0.40245(18) 0.0383(6) Uani 1 1 d . . . . .
H15 H 0.452522 1.085100 0.390885 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6198(3) 1.09184(18) 0.46349(18) 0.0427(6) Uani 1 1 d . . . . .
H16 H 0.627411 1.159878 0.493452 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7112(2) 1.03603(17) 0.48054(17) 0.0384(5) Uani 1 1 d . . . . .
H17 H 0.783224 1.065376 0.521570 0.046 Uiso 1 1 calc R U . . .
C18 C 0.69663(19) 0.93623(16) 0.43695(14) 0.0273(4) Uani 1 1 d . . . . .
C19 C 0.78961(19) 0.87010(16) 0.45726(15) 0.0291(5) Uani 1 1 d . . . . .
H19A H 0.870174 0.910683 0.474827 0.035 Uiso 1 1 calc R U . . .
H19B H 0.773584 0.842459 0.508297 0.035 Uiso 1 1 calc R U . . .
C20 C 0.87740(18) 0.71609(16) 0.40879(14) 0.0252(4) Uani 1 1 d . . . . .
C21 C 1.00109(19) 0.77492(19) 0.45690(16) 0.0357(5) Uani 1 1 d . . . . .
H21A H 1.025994 0.823558 0.423640 0.054 Uiso 1 1 calc R U . . .
H21B H 1.060868 0.728701 0.460875 0.054 Uiso 1 1 calc R U . . .
H21C H 0.995034 0.809874 0.516758 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8258(2) 0.65486(18) 0.46809(16) 0.0341(5) Uani 1 1 d . . . . .
H22A H 0.815062 0.699626 0.522624 0.051 Uiso 1 1 calc R U . . .
H22B H 0.881476 0.608432 0.483114 0.051 Uiso 1 1 calc R U . . .
H22C H 0.747711 0.617211 0.436596 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8951(2) 0.64634(17) 0.32388(15) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.818067 0.605892 0.293704 0.045 Uiso 1 1 calc R U . . .
H23B H 0.954201 0.602510 0.338948 0.045 Uiso 1 1 calc R U . . .
H23C H 0.924315 0.685939 0.284583 0.045 Uiso 1 1 calc R U . . .
C24 C 0.64550(19) 0.90982(15) 0.17617(14) 0.0252(4) Uani 1 1 d . . . . .
C25 C 0.7361(2) 0.97261(16) 0.24024(15) 0.0307(5) Uani 1 1 d . . . . .
H25 H 0.789706 0.945032 0.278844 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7483(2) 1.07440(18) 0.24797(18) 0.0403(6) Uani 1 1 d . . . . .
H26 H 0.811219 1.116128 0.291222 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6708(3) 1.1161(2) 0.1941(2) 0.0526(7) Uani 1 1 d . . . . .
H27 H 0.678834 1.186352 0.200566 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5795(3) 1.0539(2) 0.12919(19) 0.0497(7) Uani 1 1 d . . . . .
H28 H 0.525458 1.081989 0.091301 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5682(2) 0.95209(18) 0.12043(16) 0.0359(5) Uani 1 1 d . . . . .
H29 H 0.506955 0.910267 0.075804 0.043 Uiso 1 1 calc R U . . .
C30 C 0.50773(19) 0.72687(16) 0.07441(14) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.3864(2) 0.71463(17) 0.07900(15) 0.0304(5) Uani 1 1 d . . . . .
H31 H 0.362849 0.726915 0.135232 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2986(2) 0.68449(19) 0.00196(16) 0.0362(5) Uani 1 1 d . . . . .
H32 H 0.215730 0.678277 0.006055 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3312(2) 0.66354(18) -0.08053(15) 0.0357(5) Uani 1 1 d . . . . .
H33 H 0.271316 0.641120 -0.132848 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4510(2) 0.67550(19) -0.08587(15) 0.0372(5) Uani 1 1 d . . . . .
H34 H 0.473961 0.661745 -0.142281 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5396(2) 0.70770(18) -0.00921(15) 0.0316(5) Uani 1 1 d . . . . .
H35 H 0.622137 0.716633 -0.013933 0.038 Uiso 1 1 calc R U . . .
C36 C 0.75550(18) 0.72708(16) 0.13851(13) 0.0242(4) Uani 1 1 d . . . . .
C37 C 0.8604(2) 0.78779(19) 0.13611(15) 0.0317(5) Uani 1 1 d . . . . .
H37 H 0.864277 0.858256 0.152329 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9584(2) 0.7462(2) 0.11035(17) 0.0396(6) Uani 1 1 d . . . . .
H38 H 1.029158 0.788162 0.108940 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9541(2) 0.6435(2) 0.08658(17) 0.0399(6) Uani 1 1 d . . . . .
H39 H 1.021701 0.615013 0.069183 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8507(2) 0.58310(19) 0.08840(16) 0.0360(5) Uani 1 1 d . . . . .
H40 H 0.846977 0.512677 0.071790 0.043 Uiso 1 1 calc R U . . .
C41 C 0.7520(2) 0.62467(17) 0.11439(14) 0.0285(5) Uani 1 1 d . . . . .
H41 H 0.681400 0.582360 0.115603 0.034 Uiso 1 1 calc R U . . .
C42 C 0.59574(18) 0.60476(17) 0.28254(15) 0.0250(4) Uani 1 1 d . . . . .
F1 F 0.0442(2) -0.0117(2) 0.22179(14) 0.0997(8) Uani 1 1 d . U . . .
F2 F 0.01301(18) -0.02571(19) 0.35549(16) 0.0855(7) Uani 1 1 d . U . . .
F3 F 0.19820(15) 0.03023(14) 0.33900(14) 0.0646(5) Uani 1 1 d . U . . .
F4 F 0.05231(19) 0.12489(15) 0.32769(15) 0.0740(6) Uani 1 1 d . U . . .
B1 B 0.0753(3) 0.0289(2) 0.3092(2) 0.0388(6) Uani 1 1 d . . . . .
Cl1A Cl -0.1031(5) 0.3580(4) 0.3371(3) 0.1096(10) Uani 0.5 1 d D U P A 1
Cl2A Cl 0.0049(2) 0.3997(2) 0.1941(2) 0.1049(8) Uani 0.5 1 d D U P A 1
C43A C 0.0166(7) 0.3451(8) 0.2835(5) 0.093(2) Uani 0.5 1 d D U P A 1
H43A H 0.092072 0.375660 0.325880 0.111 Uiso 0.5 1 calc R U P A 1
H43B H 0.021738 0.273287 0.262975 0.111 Uiso 0.5 1 calc R U P A 1
Cl1B Cl -0.0799(5) 0.3549(5) 0.3039(3) 0.1315(14) Uani 0.5 1 d D U P B 2
Cl2B Cl 0.0111(2) 0.3348(3) 0.1411(2) 0.1179(9) Uani 0.5 1 d D U P B 2
C43B C 0.0068(9) 0.2953(7) 0.2363(5) 0.094(2) Uani 0.5 1 d D U P B 2
H43C H 0.090180 0.303673 0.270168 0.112 Uiso 0.5 1 calc R U P B 2
H43D H -0.023720 0.223144 0.220528 0.112 Uiso 0.5 1 calc R U P B 2
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C42 Ru1 C1 93.96(8) . . ?
C42 Ru1 N3 172.84(8) . . ?
C1 Ru1 N3 87.54(7) . . ?
C42 Ru1 N4 99.08(8) . . ?
C1 Ru1 N4 161.58(7) . . ?
N3 Ru1 N4 77.97(7) . . ?
C42 Ru1 P1 94.53(7) . . ?
C1 Ru1 P1 98.95(5) . . ?
N3 Ru1 P1 92.15(5) . . ?
N4 Ru1 P1 92.96(4) . . ?
C42 Ru1 H1RU 89.3 . . ?
C1 Ru1 H1RU 88.3 . . ?
N3 Ru1 H1RU 83.7 . . ?
N4 Ru1 H1RU 78.9 . . ?
P1 Ru1 H1RU 171.5 . . ?
C36 P1 C30 100.49(10) . . ?
C36 P1 C24 105.00(10) . . ?
C30 P1 C24 101.44(10) . . ?
C36 P1 Ru1 112.74(6) . . ?
C30 P1 Ru1 120.85(7) . . ?
C24 P1 Ru1 114.27(7) . . ?
C1 N1 C3 111.06(17) . . ?
C1 N1 C4 127.93(16) . . ?
C3 N1 C4 120.88(17) . . ?
C1 N2 C2 112.25(17) . . ?
C1 N2 C13 124.45(17) . . ?
C2 N2 C13 122.93(17) . . ?
C18 N3 C14 119.09(19) . . ?
C18 N3 Ru1 115.01(14) . . ?
C14 N3 Ru1 125.89(15) . . ?
C19 N4 C20 110.80(16) . . ?
C19 N4 Ru1 103.98(12) . . ?
C20 N4 Ru1 124.28(12) . . ?
C19 N4 H4N 105.4 . . ?
C20 N4 H4N 105.4 . . ?
Ru1 N4 H4N 105.4 . . ?
N2 C1 N1 103.40(16) . . ?
N2 C1 Ru1 122.79(14) . . ?
N1 C1 Ru1 133.41(14) . . ?
C3 C2 N2 106.05(18) . . ?
C3 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
C2 C3 N1 107.22(19) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C9 C4 C5 122.80(19) . . ?
C9 C4 N1 118.12(19) . . ?
C5 C4 N1 118.91(18) . . ?
C4 C5 C6 117.4(2) . . ?
C4 C5 C10 122.43(19) . . ?
C6 C5 C10 120.2(2) . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C11 121.4(2) . . ?
C6 C7 C11 120.5(2) . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.6(2) . . ?
C4 C9 C12 122.22(19) . . ?
C8 C9 C12 120.2(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 114.13(17) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C15 121.4(2) . . ?
N3 C14 C13 117.74(18) . . ?
C15 C14 C13 120.9(2) . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C18 C17 121.5(2) . . ?
N3 C18 C19 117.01(18) . . ?
C17 C18 C19 121.5(2) . . ?
N4 C19 C18 113.09(18) . . ?
N4 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N4 C20 C22 110.96(16) . . ?
N4 C20 C23 107.49(16) . . ?
C22 C20 C23 109.60(18) . . ?
N4 C20 C21 110.34(17) . . ?
C22 C20 C21 110.19(18) . . ?
C23 C20 C21 108.18(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.6(2) . . ?
C29 C24 P1 122.15(17) . . ?
C25 C24 P1 118.97(16) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C35 118.3(2) . . ?
C31 C30 P1 120.64(17) . . ?
C35 C30 P1 120.88(17) . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.5(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 118.60(19) . . ?
C41 C36 P1 117.78(15) . . ?
C37 C36 P1 123.60(17) . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.7(2) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O1 C42 Ru1 177.2(2) . . ?
F1 B1 F4 110.9(3) . . ?
F1 B1 F2 110.0(3) . . ?
F4 B1 F2 109.5(2) . . ?
F1 B1 F3 110.8(2) . . ?
F4 B1 F3 107.2(2) . . ?
F2 B1 F3 108.2(2) . . ?
Cl2A C43A Cl1A 112.6(4) . . ?
Cl2A C43A H43A 109.1 . . ?
Cl1A C43A H43A 109.1 . . ?
Cl2A C43A H43B 109.1 . . ?
Cl1A C43A H43B 109.1 . . ?
H43A C43A H43B 107.8 . . ?
Cl2B C43B Cl1B 115.5(4) . . ?
Cl2B C43B H43C 108.4 . . ?
Cl1B C43B H43C 108.4 . . ?
Cl2B C43B H43D 108.4 . . ?
Cl1B C43B H43D 108.4 . . ?
H43C C43B H43D 107.5 . . ?
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 C42 1.835(2) . ?
Ru1 C1 2.0196(19) . ?
Ru1 N3 2.1367(18) . ?
Ru1 N4 2.2716(17) . ?
Ru1 P1 2.4662(5) . ?
Ru1 H1RU 1.5992 . ?
P1 C36 1.838(2) . ?
P1 C30 1.839(2) . ?
P1 C24 1.846(2) . ?
O1 C42 1.163(3) . ?
N1 C1 1.370(3) . ?
N1 C3 1.395(3) . ?
N1 C4 1.442(2) . ?
N2 C1 1.357(3) . ?
N2 C2 1.394(3) . ?
N2 C13 1.458(3) . ?
N3 C18 1.347(3) . ?
N3 C14 1.354(3) . ?
N4 C19 1.477(3) . ?
N4 C20 1.525(3) . ?
N4 H4N 1.0000 . ?
C2 C3 1.342(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.390(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.491(3) . ?
C6 C7 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 C11 1.497(3) . ?
C8 C9 1.399(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.505(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.488(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.377(3) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.500(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.527(3) . ?
C20 C23 1.530(3) . ?
C20 C21 1.542(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.391(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.384(3) . ?
C36 C37 1.398(3) . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
F1 B1 1.343(4) . ?
F2 B1 1.374(3) . ?
F3 B1 1.393(3) . ?
F4 B1 1.360(3) . ?
Cl1A C43A 1.717(5) . ?
Cl2A C43A 1.717(5) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
Cl1B C43B 1.706(5) . ?
Cl2B C43B 1.699(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
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
C2 N2 C1 N1 -1.2(2) . . . . ?
C13 N2 C1 N1 -174.41(18) . . . . ?
C2 N2 C1 Ru1 -174.87(14) . . . . ?
C13 N2 C1 Ru1 12.0(3) . . . . ?
C3 N1 C1 N2 1.5(2) . . . . ?
C4 N1 C1 N2 -174.33(19) . . . . ?
C3 N1 C1 Ru1 174.16(16) . . . . ?
C4 N1 C1 Ru1 -1.7(3) . . . . ?
C1 N2 C2 C3 0.5(3) . . . . ?
C13 N2 C2 C3 173.8(2) . . . . ?
N2 C2 C3 N1 0.5(3) . . . . ?
C1 N1 C3 C2 -1.3(3) . . . . ?
C4 N1 C3 C2 174.90(19) . . . . ?
C1 N1 C4 C9 88.1(3) . . . . ?
C3 N1 C4 C9 -87.4(2) . . . . ?
C1 N1 C4 C5 -96.6(2) . . . . ?
C3 N1 C4 C5 87.9(2) . . . . ?
C9 C4 C5 C6 -2.8(3) . . . . ?
N1 C4 C5 C6 -177.89(17) . . . . ?
C9 C4 C5 C10 177.5(2) . . . . ?
N1 C4 C5 C10 2.4(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C10 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 C8 2.2(3) . . . . ?
C5 C6 C7 C11 -178.7(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C11 C7 C8 C9 -180.0(2) . . . . ?
C5 C4 C9 C8 4.0(3) . . . . ?
N1 C4 C9 C8 179.14(18) . . . . ?
C5 C4 C9 C12 -174.4(2) . . . . ?
N1 C4 C9 C12 0.8(3) . . . . ?
C7 C8 C9 C4 -2.1(3) . . . . ?
C7 C8 C9 C12 176.3(2) . . . . ?
C1 N2 C13 C14 -56.1(3) . . . . ?
C2 N2 C13 C14 131.5(2) . . . . ?
C18 N3 C14 C15 -3.6(3) . . . . ?
Ru1 N3 C14 C15 177.43(16) . . . . ?
C18 N3 C14 C13 175.23(18) . . . . ?
Ru1 N3 C14 C13 -3.7(3) . . . . ?
N2 C13 C14 N3 48.6(3) . . . . ?
N2 C13 C14 C15 -132.5(2) . . . . ?
N3 C14 C15 C16 3.8(4) . . . . ?
C13 C14 C15 C16 -175.0(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C14 N3 C18 C17 1.0(3) . . . . ?
Ru1 N3 C18 C17 -179.90(17) . . . . ?
C14 N3 C18 C19 178.43(19) . . . . ?
Ru1 N3 C18 C19 -2.5(2) . . . . ?
C16 C17 C18 N3 1.3(4) . . . . ?
C16 C17 C18 C19 -175.9(2) . . . . ?
C20 N4 C19 C18 -173.89(17) . . . . ?
Ru1 N4 C19 C18 -38.22(19) . . . . ?
N3 C18 C19 N4 29.9(3) . . . . ?
C17 C18 C19 N4 -152.7(2) . . . . ?
C19 N4 C20 C22 72.4(2) . . . . ?
Ru1 N4 C20 C22 -52.4(2) . . . . ?
C19 N4 C20 C23 -167.76(17) . . . . ?
Ru1 N4 C20 C23 67.38(19) . . . . ?
C19 N4 C20 C21 -50.0(2) . . . . ?
Ru1 N4 C20 C21 -174.87(13) . . . . ?
C36 P1 C24 C29 116.02(19) . . . . ?
C30 P1 C24 C29 11.7(2) . . . . ?
Ru1 P1 C24 C29 -119.94(18) . . . . ?
C36 P1 C24 C25 -70.18(19) . . . . ?
C30 P1 C24 C25 -174.44(17) . . . . ?
Ru1 P1 C24 C25 53.86(19) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
P1 C24 C25 C26 -173.97(19) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C24 0.9(4) . . . . ?
C25 C24 C29 C28 -1.1(4) . . . . ?
P1 C24 C29 C28 172.8(2) . . . . ?
C36 P1 C30 C31 157.36(18) . . . . ?
C24 P1 C30 C31 -94.82(19) . . . . ?
Ru1 P1 C30 C31 32.7(2) . . . . ?
C36 P1 C30 C35 -27.0(2) . . . . ?
C24 P1 C30 C35 80.8(2) . . . . ?
Ru1 P1 C30 C35 -151.64(16) . . . . ?
C35 C30 C31 C32 -0.4(3) . . . . ?
P1 C30 C31 C32 175.38(18) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C31 C30 C35 C34 -1.0(3) . . . . ?
P1 C30 C35 C34 -176.74(19) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C30 P1 C36 C41 -62.21(18) . . . . ?
C24 P1 C36 C41 -167.18(16) . . . . ?
Ru1 P1 C36 C41 67.81(17) . . . . ?
C30 P1 C36 C37 119.80(18) . . . . ?
C24 P1 C36 C37 14.8(2) . . . . ?
Ru1 P1 C36 C37 -110.18(17) . . . . ?
C41 C36 C37 C38 -0.1(3) . . . . ?
P1 C36 C37 C38 177.83(18) . . . . ?
C36 C37 C38 C39 0.0(4) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C37 C36 C41 C40 0.1(3) . . . . ?
P1 C36 C41 C40 -178.04(17) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
