#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:08:50 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717757.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_7717757
loop_
_publ_author_name
'Halder, Mita'
'Castillo Cardenas, Diana'
'Chartouni, Angela M.'
'Culver, Damien B.'
_publ_section_title
;
 Catalysis activity and chemoselectivity control with the trans
 ligand in Ru-H pincer complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2851
_journal_page_last               2859
_journal_paper_doi               10.1039/d4dt03491k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H39 N2 O P2 Ru, C24 H20 B, 2(C4 H8 O)'
_chemical_formula_sum            'C66 H75 B N2 O3 P2 Ru'
_chemical_formula_weight         1118.10
_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_update_record
;
2024-10-22 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.625(3)
_cell_angle_beta                 105.684(2)
_cell_angle_gamma                94.257(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7846(8)
_cell_length_b                   13.8907(11)
_cell_length_c                   17.4106(13)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      22.0979
_cell_measurement_theta_min      2.1710
_cell_volume                     2888.4(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method
'ω and φ scans, narrow frame width, shutterless'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93095
_diffrn_reflns_theta_full        23.17
_diffrn_reflns_theta_max         23.17
_diffrn_reflns_theta_min         2.29
_diffrn_source_type              'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.425
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0565
_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)+(0.0702P)²+8.0961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6471
_reflns_number_total             8194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03491k2.cif
_cod_data_source_block           Cul001Mo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717755--7717758.cif.
;
_cod_database_code               7717757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.14686(3) 0.67497(3) 0.18858(3) 0.02900(15) Uani d . . . 1 . .
H H1 0.159300 0.642000 0.237900 0.044000 Uiso d U . . 1 . .
B B1 0.7293(5) 0.0890(5) 0.3583(4) 0.0319(14) Uani d . . . 1 . .
P P1 -0.01757(11) 0.71498(10) 0.21100(9) 0.0327(3) Uani d . . . 1 . .
P P2 0.33072(11) 0.66270(10) 0.20247(9) 0.0308(3) Uani d . . . 1 . .
O O1 0.2654(4) 0.9858(3) 0.2321(3) 0.0606(12) Uani d . . . 1 . .
O O2 0.0610(3) 0.4715(3) 0.0820(3) 0.0524(11) Uani d . . . 1 . .
O O3 0.7559(8) 0.6544(7) 0.6048(7) 0.162(3) Uani d . . . 1 . .
N N2 0.1313(4) 0.7785(3) 0.0381(3) 0.0371(11) Uani d . . . 1 . .
N N3 0.2139(3) 0.8080(3) 0.2863(3) 0.0338(10) Uani d . . . 1 . .
H H3 0.210785 0.865500 0.259694 0.041000 Uiso calc U . R 1 . .
C C1 0.1301(5) 0.8107(4) -0.0371(3) 0.0422(14) Uani d . . . 1 . .
C C2 0.3831(5) 0.4717(4) 0.1965(4) 0.0428(14) Uani d . . . 1 . .
H H2 0.340449 0.459847 0.140724 0.051000 Uiso calc U . R 1 . .
C C3 0.6403(4) -0.0092(4) 0.4497(3) 0.0347(13) Uani d . . . 1 . .
H H3A 0.617902 0.051191 0.472163 0.042000 Uiso calc U . R 1 . .
C C4 -0.1069(4) 0.6245(4) 0.2371(4) 0.0390(13) Uani d . . . 1 . .
C C5 -0.0683(6) 0.5409(5) 0.2584(5) 0.065(2) Uani d . . . 1 . .
H H5 0.005130 0.530839 0.260802 0.077000 Uiso calc U . R 1 . .
C C6 -0.1360(6) 0.4711(6) 0.2763(6) 0.079(2) Uani d . . . 1 . .
H H6 -0.109383 0.412942 0.290295 0.095000 Uiso calc U . R 1 . .
C C7 -0.2420(6) 0.4868(6) 0.2738(5) 0.070(2) Uani d . . . 1 . .
H H7 -0.286726 0.441760 0.289903 0.084000 Uiso calc U . R 1 . .
C C8 -0.2820(5) 0.5647(5) 0.2488(4) 0.0519(16) Uani d . . . 1 . .
H H8 -0.356122 0.573532 0.244548 0.062000 Uiso calc U . R 1 . .
C C9 -0.2152(5) 0.6321(5) 0.2294(4) 0.0493(16) Uani d . . . 1 . .
H H9 -0.245413 0.686053 0.209759 0.059000 Uiso calc U . R 1 . .
C C10 0.3814(4) 0.6534(4) 0.1140(3) 0.0357(13) Uani d . . . 1 . .
C C11 0.4895(5) 0.6916(5) 0.1218(4) 0.0540(17) Uani d . . . 1 . .
H H11 0.535947 0.728305 0.173428 0.065000 Uiso calc U . R 1 . .
C C12 0.5278(7) 0.6757(6) 0.0543(6) 0.072(2) Uani d . . . 1 . .
H H12 0.601064 0.701934 0.060109 0.086000 Uiso calc U . R 1 . .
C C13 0.4636(7) 0.6235(6) -0.0204(5) 0.073(2) Uani d . . . 1 . .
H H13 0.491864 0.613310 -0.066099 0.087000 Uiso calc U . R 1 . .
C C14 0.3571(7) 0.5853(5) -0.0295(4) 0.063(2) Uani d . . . 1 . .
H H14 0.311939 0.548346 -0.081448 0.075000 Uiso calc U . R 1 . .
C C15 0.3157(5) 0.6010(4) 0.0377(4) 0.0448(15) Uani d . . . 1 . .
H H15 0.241982 0.575613 0.031070 0.054000 Uiso calc U . R 1 . .
C C16 -0.1130(4) 0.7584(4) 0.1315(3) 0.0327(12) Uani d . . . 1 . .
C C17 -0.1363(4) 0.7056(4) 0.0506(4) 0.0380(13) Uani d . . . 1 . .
H H17 -0.103359 0.647407 0.038838 0.046000 Uiso calc U . R 1 . .
C C18 -0.2056(5) 0.7356(5) -0.0126(4) 0.0442(15) Uani d . . . 1 . .
H H18 -0.220554 0.698044 -0.067343 0.053000 Uiso calc U . R 1 . .
C C19 -0.2540(5) 0.8207(5) 0.0032(4) 0.0456(15) Uani d . . . 1 . .
H H19 -0.301417 0.841985 -0.040531 0.055000 Uiso calc U . R 1 . .
C C20 -0.2331(5) 0.8737(5) 0.0821(4) 0.0497(16) Uani d . . . 1 . .
H H20 -0.266399 0.931862 0.093053 0.060000 Uiso calc U . R 1 . .
C C21 -0.1639(4) 0.8436(4) 0.1465(4) 0.0407(14) Uani d . . . 1 . .
H H21 -0.150753 0.880859 0.201107 0.049000 Uiso calc U . R 1 . .
C C22 0.0269(5) 0.8231(4) 0.2980(4) 0.0429(14) Uani d . . . 1 . .
H H22A 0.017819 0.884576 0.277850 0.052000 Uiso calc U . R 1 . .
H H22B -0.019195 0.820155 0.335119 0.052000 Uiso calc U . R 1 . .
C C23 0.1459(5) 0.8248(4) 0.3444(3) 0.0413(14) Uani d . . . 1 . .
H H23A 0.173504 0.889751 0.383689 0.050000 Uiso calc U . R 1 . .
H H23B 0.152101 0.772534 0.375889 0.050000 Uiso calc U . R 1 . .
C C24 0.3300(4) 0.8088(4) 0.3309(3) 0.0363(13) Uani d . . . 1 . .
H H24A 0.335237 0.760892 0.366463 0.044000 Uiso calc U . R 1 . .
H H24B 0.360199 0.875622 0.366472 0.044000 Uiso calc U . R 1 . .
C C25 0.3969(4) 0.7819(4) 0.2725(3) 0.0376(13) Uani d . . . 1 . .
H H25A 0.472755 0.776296 0.303189 0.045000 Uiso calc U . R 1 . .
H H25B 0.399814 0.833738 0.241281 0.045000 Uiso calc U . R 1 . .
C C26 0.0930(4) 0.5512(4) 0.1208(3) 0.0342(13) Uani d . . . 1 . .
C C27 0.1357(4) 0.7463(4) 0.0951(3) 0.0308(12) Uani d . . . 1 . .
C C28 0.0863(7) 0.7221(5) -0.1086(4) 0.071(2) Uani d . . . 1 . .
H H28A 0.084814 0.742187 -0.159652 0.106000 Uiso calc U . R 1 . .
H H28B 0.011813 0.696334 -0.110761 0.106000 Uiso calc U . R 1 . .
H H28C 0.133799 0.670355 -0.101746 0.106000 Uiso calc U . R 1 . .
C C29 0.3961(4) 0.5656(4) 0.2470(3) 0.0284(12) Uani d . . . 1 . .
C C30 0.4309(5) 0.3952(4) 0.2256(4) 0.0463(15) Uani d . . . 1 . .
H H30 0.420844 0.331293 0.190266 0.056000 Uiso calc U . R 1 . .
C C31 0.4932(5) 0.4121(5) 0.3063(4) 0.0431(14) Uani d . . . 1 . .
H H31 0.526929 0.360236 0.327049 0.052000 Uiso calc U . R 1 . .
C C32 0.5059(5) 0.5049(5) 0.3565(4) 0.0453(15) Uani d . . . 1 . .
H H32 0.548533 0.516930 0.412265 0.054000 Uiso calc U . R 1 . .
C C33 0.4577(5) 0.5806(4) 0.3270(3) 0.0400(14) Uani d . . . 1 . .
H H33 0.467402 0.644226 0.362630 0.048000 Uiso calc U . R 1 . .
C C34 0.0557(5) 0.8909(5) -0.0436(4) 0.0526(16) Uani d . . . 1 . .
H H34A 0.058716 0.918807 -0.090496 0.079000 Uiso calc U . R 1 . .
H H34B 0.080266 0.943511 0.006771 0.079000 Uiso calc U . R 1 . .
H H34C -0.019791 0.862172 -0.051310 0.079000 Uiso calc U . R 1 . .
C C35 0.2466(5) 0.8507(5) -0.0293(4) 0.0576(18) Uani d . . . 1 . .
H H35A 0.248812 0.871700 -0.079397 0.086000 Uiso calc U . R 1 . .
H H35B 0.293596 0.798818 -0.021312 0.086000 Uiso calc U . R 1 . .
H H35C 0.272858 0.907650 0.017764 0.086000 Uiso calc U . R 1 . .
C C37 0.8343(18) 0.6251(12) 0.5100(13) 0.194(8) Uani d . . . 1 . .
H H37A 0.839006 0.567616 0.467510 0.232000 Uiso calc U . R 1 . .
H H37B 0.844972 0.685871 0.489973 0.232000 Uiso calc U . R 1 . .
C C36 0.7262(11) 0.6150(7) 0.5220(7) 0.116(4) Uani d . . . 1 . .
H H36A 0.676092 0.654049 0.490902 0.139000 Uiso calc U . R 1 . .
H H36B 0.692418 0.544837 0.507609 0.139000 Uiso calc U . R 1 . .
C C38 0.8664(15) 0.6207(10) 0.6519(9) 0.169(7) Uani d . . . 1 . .
H H38A 0.903817 0.666696 0.705451 0.203000 Uiso calc U . R 1 . .
H H38B 0.856388 0.551854 0.658595 0.203000 Uiso calc U . R 1 . .
C C39 0.9220(10) 0.6305(8) 0.5861(9) 0.121(4) Uani d . . . 1 . .
H H39A 0.970517 0.694622 0.602186 0.145000 Uiso calc U . R 1 . .
H H39B 0.966795 0.576157 0.578440 0.145000 Uiso calc U . R 1 . .
C C40 0.2117(6) 1.0333(5) 0.1715(4) 0.0609(18) Uani d . . . 1 . .
H H40A 0.131409 1.013751 0.155834 0.073000 Uiso calc U . R 1 . .
H H40B 0.236618 1.014883 0.122013 0.073000 Uiso calc U . R 1 . .
C C41 0.2404(5) 1.1434(5) 0.2078(4) 0.0511(16) Uani d . . . 1 . .
H H41A 0.239016 1.180954 0.164918 0.061000 Uiso calc U . R 1 . .
H H41B 0.190234 1.168401 0.239322 0.061000 Uiso calc U . R 1 . .
C C42 0.3554(5) 1.1492(5) 0.2631(5) 0.0571(18) Uani d . . . 1 . .
H H42A 0.373199 1.207802 0.309717 0.069000 Uiso calc U . R 1 . .
H H42B 0.410044 1.152511 0.232495 0.069000 Uiso calc U . R 1 . .
C C43 0.3527(5) 1.0539(4) 0.2924(4) 0.0490(16) Uani d . . . 1 . .
H H43A 0.423390 1.027435 0.297390 0.059000 Uiso calc U . R 1 . .
H H43B 0.338792 1.065623 0.346589 0.059000 Uiso calc U . R 1 . .
C C44 0.6971(4) -0.0091(4) 0.3914(3) 0.0293(12) Uani d . . . 1 . .
C C45 0.6152(5) -0.0930(5) 0.4763(3) 0.0420(14) Uani d . . . 1 . .
H H45 0.574478 -0.089667 0.514835 0.050000 Uiso calc U . R 1 . .
C C46 0.6493(5) -0.1814(5) 0.4469(4) 0.0445(15) Uani d . . . 1 . .
H H46 0.634195 -0.238680 0.466187 0.053000 Uiso calc U . R 1 . .
C C47 0.7050(4) -0.1852(4) 0.3898(3) 0.0394(13) Uani d . . . 1 . .
H H47 0.728065 -0.245869 0.368644 0.047000 Uiso calc U . R 1 . .
C C48 0.7279(4) -0.1015(4) 0.3624(3) 0.0357(13) Uani d . . . 1 . .
H H48 0.766259 -0.106611 0.322345 0.043000 Uiso calc U . R 1 . .
C C49 0.8557(4) 0.0883(4) 0.3544(3) 0.0296(12) Uani d . . . 1 . .
C C50 0.8908(4) 0.0954(4) 0.2863(3) 0.0363(13) Uani d . . . 1 . .
H H50 0.838080 0.101313 0.237789 0.044000 Uiso calc U . R 1 . .
C C51 0.9993(5) 0.0944(5) 0.2863(4) 0.0463(15) Uani d . . . 1 . .
H H51 1.018772 0.097711 0.237829 0.056000 Uiso calc U . R 1 . .
C C52 1.0784(5) 0.0885(4) 0.3554(4) 0.0430(14) Uani d . . . 1 . .
H H52 1.152857 0.089598 0.355628 0.052000 Uiso calc U . R 1 . .
C C53 1.0491(4) 0.0811(4) 0.4245(4) 0.0398(14) Uani d . . . 1 . .
H H53 1.102983 0.076348 0.472865 0.048000 Uiso calc U . R 1 . .
C C54 0.9399(4) 0.0806(4) 0.4230(3) 0.0377(13) Uani d . . . 1 . .
H H54 0.921042 0.074659 0.471199 0.045000 Uiso calc U . R 1 . .
C C55 0.6475(4) 0.0825(4) 0.2657(3) 0.0314(12) Uani d . . . 1 . .
C C56 0.5872(4) -0.0038(5) 0.2129(3) 0.0395(14) Uani d . . . 1 . .
H H56 0.589754 -0.063578 0.231505 0.047000 Uiso calc U . R 1 . .
C C57 0.5227(5) -0.0069(6) 0.1337(4) 0.0545(17) Uani d . . . 1 . .
H H57 0.482027 -0.067705 0.099625 0.065000 Uiso calc U . R 1 . .
C C58 0.5181(5) 0.0782(6) 0.1049(4) 0.059(2) Uani d . . . 1 . .
H H58 0.475280 0.076450 0.050663 0.071000 Uiso calc U . R 1 . .
C C59 0.5759(5) 0.1658(6) 0.1551(4) 0.0527(17) Uani d . . . 1 . .
H H59 0.572402 0.224980 0.135651 0.063000 Uiso calc U . R 1 . .
C C60 0.6392(5) 0.1686(5) 0.2339(4) 0.0438(14) Uani d . . . 1 . .
H H60 0.678243 0.230194 0.267761 0.053000 Uiso calc U . R 1 . .
C C61 0.7179(4) 0.1927(4) 0.4184(3) 0.0357(13) Uani d . . . 1 . .
C C62 0.6156(5) 0.2135(4) 0.4261(3) 0.0409(14) Uani d . . . 1 . .
H H62 0.553115 0.166179 0.395891 0.049000 Uiso calc U . R 1 . .
C C63 0.6006(5) 0.2998(5) 0.4759(4) 0.0480(16) Uani d . . . 1 . .
H H63 0.529554 0.310333 0.480135 0.058000 Uiso calc U . R 1 . .
C C64 0.6896(6) 0.3696(5) 0.5186(4) 0.0556(18) Uani d . . . 1 . .
H H64 0.680675 0.429456 0.552329 0.067000 Uiso calc U . R 1 . .
C C65 0.7910(6) 0.3528(5) 0.5125(4) 0.0613(19) Uani d . . . 1 . .
H H65 0.852768 0.400966 0.542487 0.074000 Uiso calc U . R 1 . .
C C66 0.8048(5) 0.2661(4) 0.4632(4) 0.0450(15) Uani d . . . 1 . .
H H66 0.876441 0.256532 0.459878 0.054000 Uiso calc U . R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C26 Ru1 C27 . . 95.0(2) ?
C26 Ru1 N3 . . 169.9(2) ?
C27 Ru1 N3 . . 95.10(18) ?
C26 Ru1 P2 . . 96.49(16) ?
C27 Ru1 P2 . . 91.60(14) ?
N3 Ru1 P2 . . 82.83(12) ?
C26 Ru1 P1 . . 97.22(16) ?
C27 Ru1 P1 . . 95.17(14) ?
N3 Ru1 P1 . . 82.26(12) ?
P2 Ru1 P1 . . 164.11(5) ?
C49 B1 C55 . . 109.2(4) ?
C49 B1 C44 . . 107.4(4) ?
C55 B1 C44 . . 110.1(4) ?
C49 B1 C61 . . 110.2(4) ?
C55 B1 C61 . . 107.9(4) ?
C44 B1 C61 . . 111.9(4) ?
C16 P1 C22 . . 104.4(3) ?
C16 P1 C4 . . 102.8(2) ?
C22 P1 C4 . . 107.7(3) ?
C16 P1 Ru1 . . 117.57(17) ?
C22 P1 Ru1 . . 102.93(18) ?
C4 P1 Ru1 . . 120.24(18) ?
C10 P2 C29 . . 100.3(2) ?
C10 P2 C25 . . 106.3(3) ?
C29 P2 C25 . . 106.9(2) ?
C10 P2 Ru1 . . 119.87(18) ?
C29 P2 Ru1 . . 120.76(16) ?
C25 P2 Ru1 . . 101.57(18) ?
C40 O1 C43 . . 109.8(5) ?
C36 O3 C38 . . 112.5(10) ?
C27 N2 C1 . . 174.5(5) ?
C24 N3 C23 . . 111.0(4) ?
C24 N3 Ru1 . . 113.0(3) ?
C23 N3 Ru1 . . 112.0(3) ?
N2 C1 C28 . . 108.2(5) ?
N2 C1 C35 . . 107.5(5) ?
C28 C1 C35 . . 111.4(6) ?
N2 C1 C34 . . 107.4(5) ?
C28 C1 C34 . . 111.0(5) ?
C35 C1 C34 . . 111.2(5) ?
C30 C2 C29 . . 121.3(5) ?
C45 C3 C44 . . 123.2(5) ?
C9 C4 C5 . . 117.3(5) ?
C9 C4 P1 . . 122.5(4) ?
C5 C4 P1 . . 120.0(4) ?
C4 C5 C6 . . 120.4(6) ?
C7 C6 C5 . . 119.6(7) ?
C8 C7 C6 . . 120.4(6) ?
C7 C8 C9 . . 119.5(6) ?
C4 C9 C8 . . 122.5(6) ?
C15 C10 C11 . . 118.6(6) ?
C15 C10 P2 . . 119.8(4) ?
C11 C10 P2 . . 121.4(5) ?
C12 C11 C10 . . 119.7(7) ?
C13 C12 C11 . . 121.6(7) ?
C12 C13 C14 . . 119.7(7) ?
C13 C14 C15 . . 120.0(7) ?
C10 C15 C14 . . 120.5(6) ?
C17 C16 C21 . . 117.5(5) ?
C17 C16 P1 . . 118.5(4) ?
C21 C16 P1 . . 123.9(4) ?
C18 C17 C16 . . 121.5(5) ?
C17 C18 C19 . . 120.1(6) ?
C20 C19 C18 . . 119.6(6) ?
C19 C20 C21 . . 120.8(6) ?
C20 C21 C16 . . 120.5(6) ?
C23 C22 P1 . . 110.2(4) ?
N3 C23 C22 . . 110.5(4) ?
N3 C24 C25 . . 111.3(4) ?
C24 C25 P2 . . 107.6(4) ?
O2 C26 Ru1 . . 176.3(5) ?
N2 C27 Ru1 . . 173.6(5) ?
C33 C29 C2 . . 118.2(5) ?
C33 C29 P2 . . 123.6(4) ?
C2 C29 P2 . . 118.2(4) ?
C31 C30 C2 . . 119.5(6) ?
C32 C31 C30 . . 119.3(5) ?
C31 C32 C33 . . 120.8(5) ?
C29 C33 C32 . . 120.9(5) ?
C39 C37 C36 . . 111.9(14) ?
O3 C36 C37 . . 98.5(11) ?
C39 C38 O3 . . 93.8(10) ?
C37 C39 C38 . . 106.9(12) ?
O1 C40 C41 . . 106.8(5) ?
C42 C41 C40 . . 101.3(5) ?
C41 C42 C43 . . 103.5(5) ?
O1 C43 C42 . . 106.2(5) ?
C3 C44 C48 . . 114.3(5) ?
C3 C44 B1 . . 124.9(5) ?
C48 C44 B1 . . 120.8(4) ?
C46 C45 C3 . . 120.1(5) ?
C47 C46 C45 . . 119.0(5) ?
C46 C47 C48 . . 120.5(6) ?
C47 C48 C44 . . 122.9(5) ?
C50 C49 C54 . . 114.1(5) ?
C50 C49 B1 . . 125.3(5) ?
C54 C49 B1 . . 120.7(5) ?
C51 C50 C49 . . 122.9(5) ?
C52 C51 C50 . . 120.5(5) ?
C51 C52 C53 . . 119.4(5) ?
C52 C53 C54 . . 119.3(5) ?
C53 C54 C49 . . 123.8(5) ?
C56 C55 C60 . . 115.4(5) ?
C56 C55 B1 . . 124.6(5) ?
C60 C55 B1 . . 119.9(5) ?
C55 C56 C57 . . 122.9(6) ?
C58 C57 C56 . . 119.8(6) ?
C59 C58 C57 . . 119.5(6) ?
C58 C59 C60 . . 120.5(6) ?
C59 C60 C55 . . 122.0(6) ?
C66 C61 C62 . . 114.9(5) ?
C66 C61 B1 . . 124.5(5) ?
C62 C61 B1 . . 120.6(5) ?
C61 C62 C63 . . 123.3(6) ?
C64 C63 C62 . . 119.0(6) ?
C65 C64 C63 . . 119.7(6) ?
C64 C65 C66 . . 120.7(6) ?
C65 C66 C61 . . 122.4(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C26 . 1.841(6) ?
Ru1 C27 . 2.048(6) ?
Ru1 N3 . 2.180(4) ?
Ru1 P2 . 2.3199(14) ?
Ru1 P1 . 2.3258(14) ?
B1 C49 . 1.636(8) ?
B1 C55 . 1.648(8) ?
B1 C44 . 1.649(8) ?
B1 C61 . 1.642(8) ?
P1 C16 . 1.817(6) ?
P1 C22 . 1.834(6) ?
P1 C4 . 1.841(6) ?
P2 C10 . 1.811(6) ?
P2 C29 . 1.833(5) ?
P2 C25 . 1.835(5) ?
O1 C40 . 1.405(8) ?
O1 C43 . 1.433(7) ?
O2 C26 . 1.154(6) ?
O3 C36 . 1.369(13) ?
O3 C38 . 1.585(16) ?
N2 C27 . 1.158(7) ?
N2 C1 . 1.463(7) ?
N3 C24 . 1.476(7) ?
N3 C23 . 1.497(7) ?
C1 C28 . 1.510(9) ?
C1 C35 . 1.512(8) ?
C1 C34 . 1.519(8) ?
C2 C30 . 1.381(8) ?
C2 C29 . 1.389(7) ?
C3 C45 . 1.383(8) ?
C3 C44 . 1.398(7) ?
C4 C9 . 1.369(8) ?
C4 C5 . 1.373(9) ?
C5 C6 . 1.390(9) ?
C6 C7 . 1.379(10) ?
C7 C8 . 1.331(10) ?
C8 C9 . 1.373(8) ?
C10 C15 . 1.384(8) ?
C10 C11 . 1.404(8) ?
C11 C12 . 1.375(10) ?
C12 C13 . 1.359(11) ?
C13 C14 . 1.379(11) ?
C14 C15 . 1.394(9) ?
C16 C17 . 1.391(8) ?
C16 C21 . 1.405(8) ?
C17 C18 . 1.373(8) ?
C18 C19 . 1.388(8) ?
C19 C20 . 1.366(9) ?
C20 C21 . 1.386(8) ?
C22 C23 . 1.513(8) ?
C24 C25 . 1.506(8) ?
C29 C33 . 1.367(7) ?
C30 C31 . 1.378(8) ?
C31 C32 . 1.375(8) ?
C32 C33 . 1.376(8) ?
C37 C39 . 1.47(2) ?
C37 C36 . 1.454(18) ?
C38 C39 . 1.524(18) ?
C40 C41 . 1.508(9) ?
C41 C42 . 1.511(9) ?
C42 C43 . 1.512(9) ?
C44 C48 . 1.407(8) ?
C45 C46 . 1.380(9) ?
C46 C47 . 1.367(8) ?
C47 C48 . 1.383(8) ?
C49 C50 . 1.395(7) ?
C49 C54 . 1.404(7) ?
C50 C51 . 1.389(8) ?
C51 C52 . 1.368(8) ?
C52 C53 . 1.374(8) ?
C53 C54 . 1.389(8) ?
C55 C56 . 1.383(8) ?
C55 C60 . 1.414(8) ?
C56 C57 . 1.393(8) ?
C57 C58 . 1.373(10) ?
C58 C59 . 1.370(10) ?
C59 C60 . 1.383(8) ?
C61 C66 . 1.388(8) ?
C61 C62 . 1.395(8) ?
C62 C63 . 1.390(8) ?
C63 C64 . 1.370(9) ?
C64 C65 . 1.362(10) ?
C65 C66 . 1.384(9) ?
