# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cul004Mo
_database_code_depnum_ccdc_archive 'CCDC 2392950'
loop_
_audit_author_name
_audit_author_address
'Arkady Ellern'
;Iowa State University
United States of America
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H59 B N O P3 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         966.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9730(3)
_cell_length_b                   22.1902(7)
_cell_length_c                   22.4709(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.3630(10)
_cell_angle_gamma                90
_cell_volume                     4931.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9651
_cell_measurement_theta_min      2.5906
_cell_measurement_theta_max      28.6977
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016

_exptl_absorpt_coefficient_mu    0.455
_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_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.71 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              'microfocus sealed tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            126831
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Ru and N atoms were found on a differenc Fourier map.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             12745
_reflns_number_gt                10871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1023
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         12745
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+3.8926P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

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 0.63119(2) 0.48836(2) 0.28102(2) 0.02158(5) Uani d . . . 1 . .
P P1 0.79194(5) 0.48930(2) 0.21523(2) 0.02471(10) Uani d . . . 1 . .
P P2 0.44101(5) 0.51528(2) 0.32488(2) 0.02303(10) Uani d . . . 1 . .
P P3 0.59778(6) 0.37979(2) 0.28545(2) 0.02875(11) Uani d . . . 1 . .
O O1 0.82826(18) 0.48672(8) 0.39313(8) 0.0431(4) Uani d . . . 1 . .
N N1 0.49127(17) 0.49968(8) 0.19762(8) 0.0248(3) Uani d . . . 1 . .
H H1 0.467(3) 0.4645(13) 0.1833(12) 0.037000 Uiso d U . . 1 . .
C C1 0.7518(2) 0.48742(9) 0.35061(9) 0.0275(4) Uani d . . . 1 . .
C C2 0.9060(2) 0.42590(10) 0.21142(10) 0.0300(4) Uani d . . . 1 . .
C C3 0.9243(2) 0.39807(11) 0.15799(11) 0.0382(5) Uani d . . . 1 . .
H H3 0.882914 0.413778 0.121857 0.046000 Uiso calc U . R 1 . .
C C4 1.0041(3) 0.34682(12) 0.15802(12) 0.0459(6) Uani d . . . 1 . .
H H4 1.015378 0.328165 0.121934 0.055000 Uiso calc U . R 1 . .
C C5 1.0664(3) 0.32354(11) 0.21106(13) 0.0456(6) Uani d . . . 1 . .
H H5 1.118641 0.288858 0.210817 0.055000 Uiso calc U . R 1 . .
C C6 1.0517(2) 0.35151(11) 0.26500(12) 0.0412(5) Uani d . . . 1 . .
H H6 1.095257 0.336089 0.300840 0.049000 Uiso calc U . R 1 . .
C C7 0.9716(2) 0.40267(10) 0.26524(10) 0.0326(4) Uani d . . . 1 . .
H H7 0.961613 0.421561 0.301357 0.039000 Uiso calc U . R 1 . .
C C8 0.3808(2) 0.46990(10) 0.38335(9) 0.0288(4) Uani d . . . 1 . .
C C9 0.4730(2) 0.45076(11) 0.43080(10) 0.0363(5) Uani d . . . 1 . .
H H9 0.563260 0.462085 0.432679 0.044000 Uiso calc U . R 1 . .
C C10 0.4321(3) 0.41483(13) 0.47559(12) 0.0481(6) Uani d . . . 1 . .
H H10 0.494590 0.402070 0.507377 0.058000 Uiso calc U . R 1 . .
C C11 0.2980(3) 0.39806(14) 0.47283(13) 0.0560(7) Uani d . . . 1 . .
H H11 0.270652 0.373214 0.502352 0.067000 Uiso calc U . R 1 . .
C C12 0.2049(3) 0.41796(15) 0.42660(14) 0.0586(8) Uani d . . . 1 . .
H H12 0.114473 0.407308 0.425517 0.070000 Uiso calc U . R 1 . .
C C13 0.2451(3) 0.45382(12) 0.38158(12) 0.0440(6) Uani d . . . 1 . .
H H13 0.181887 0.467116 0.350307 0.053000 Uiso calc U . R 1 . .
C C14 0.9093(2) 0.55289(9) 0.21531(9) 0.0259(4) Uani d . . . 1 . .
C C15 0.9323(2) 0.59087(10) 0.26463(9) 0.0292(4) Uani d . . . 1 . .
H H15 0.886350 0.584436 0.297575 0.035000 Uiso calc U . R 1 . .
C C16 1.0231(2) 0.63838(10) 0.26532(11) 0.0352(5) Uani d . . . 1 . .
H H16 1.038283 0.663375 0.298723 0.042000 Uiso calc U . R 1 . .
C C17 1.0913(2) 0.64857(11) 0.21611(11) 0.0377(5) Uani d . . . 1 . .
H H17 1.151805 0.680513 0.216411 0.045000 Uiso calc U . R 1 . .
C C18 1.0691(2) 0.61114(11) 0.16674(11) 0.0368(5) Uani d . . . 1 . .
H H18 1.114325 0.618007 0.133657 0.044000 Uiso calc U . R 1 . .
C C19 0.9797(2) 0.56343(10) 0.16640(10) 0.0329(4) Uani d . . . 1 . .
H H19 0.966291 0.538059 0.133222 0.039000 Uiso calc U . R 1 . .
C C20 0.6868(2) 0.49187(11) 0.14162(9) 0.0319(4) Uani d . . . 1 . .
H H20A 0.735656 0.511536 0.112393 0.038000 Uiso calc U . R 1 . .
H H20B 0.663907 0.451337 0.127688 0.038000 Uiso calc U . R 1 . .
C C21 0.5598(2) 0.52677(10) 0.14901(9) 0.0305(4) Uani d . . . 1 . .
H H21A 0.582729 0.568403 0.158774 0.037000 Uiso calc U . R 1 . .
H H21B 0.499156 0.526178 0.111642 0.037000 Uiso calc U . R 1 . .
C C22 0.3694(2) 0.53527(10) 0.20659(9) 0.0295(4) Uani d . . . 1 . .
H H22A 0.303471 0.532480 0.171002 0.035000 Uiso calc U . R 1 . .
H H22B 0.393988 0.577315 0.212703 0.035000 Uiso calc U . R 1 . .
C C23 0.3076(2) 0.51215(10) 0.26037(10) 0.0283(4) Uani d . . . 1 . .
H H23A 0.276119 0.471071 0.253499 0.034000 Uiso calc U . R 1 . .
H H23B 0.231550 0.537101 0.267646 0.034000 Uiso calc U . R 1 . .
C C24 0.6899(3) 0.34432(11) 0.35121(12) 0.0455(6) Uani d . . . 1 . .
H H24A 0.671454 0.301848 0.350356 0.068000 Uiso calc U . R 1 . .
H H24B 0.661959 0.361611 0.386785 0.068000 Uiso calc U . R 1 . .
H H24C 0.785148 0.350744 0.351226 0.068000 Uiso calc U . R 1 . .
C C25 0.42576(19) 0.59145(9) 0.35471(9) 0.0245(4) Uani d . . . 1 . .
C C26 0.3035(2) 0.60982(10) 0.37308(11) 0.0342(5) Uani d . . . 1 . .
H H26 0.230167 0.583563 0.369162 0.041000 Uiso calc U . R 1 . .
C C27 0.2902(2) 0.66654(11) 0.39701(11) 0.0363(5) Uani d . . . 1 . .
H H27 0.207837 0.678446 0.408466 0.044000 Uiso calc U . R 1 . .
C C28 0.3985(2) 0.70546(10) 0.40392(10) 0.0339(5) Uani d . . . 1 . .
H H28 0.389806 0.743546 0.420266 0.041000 Uiso calc U . R 1 . .
C C29 0.5205(2) 0.68748(11) 0.38635(12) 0.0400(5) Uani d . . . 1 . .
H H29 0.594120 0.713552 0.391294 0.048000 Uiso calc U . R 1 . .
C C30 0.5339(2) 0.63104(10) 0.36151(10) 0.0326(4) Uani d . . . 1 . .
H H30 0.615887 0.619677 0.349326 0.039000 Uiso calc U . R 1 . .
C C31 0.6440(3) 0.33230(11) 0.22491(11) 0.0397(5) Uani d . . . 1 . .
H H31A 0.618234 0.291394 0.231449 0.060000 Uiso calc U . R 1 . .
H H31B 0.739986 0.334290 0.224202 0.060000 Uiso calc U . R 1 . .
H H31C 0.598234 0.346261 0.187253 0.060000 Uiso calc U . R 1 . .
C C32 0.4270(3) 0.35153(11) 0.28908(14) 0.0472(6) Uani d . . . 1 . .
H H32A 0.428596 0.308298 0.290529 0.071000 Uiso calc U . R 1 . .
H H32B 0.368482 0.364524 0.254184 0.071000 Uiso calc U . R 1 . .
H H32C 0.394230 0.366923 0.324445 0.071000 Uiso calc U . R 1 . .
C C33 0.7907(2) 0.82787(12) 0.50912(9) 0.0366(5) Uani d . . . 1 . .
C C34 0.7470(3) 0.88694(14) 0.49856(11) 0.0476(6) Uani d . . . 1 . .
H H34 0.809574 0.915905 0.490478 0.057000 Uiso calc U . R 1 . .
C C35 0.6121(3) 0.90450(18) 0.49962(12) 0.0628(9) Uani d . . . 1 . .
H H35 0.587086 0.944502 0.492571 0.075000 Uiso calc U . R 1 . .
C C36 0.5166(3) 0.86269(19) 0.51106(12) 0.0646(10) Uani d . . . 1 . .
H H36 0.426897 0.874039 0.511412 0.078000 Uiso calc U . R 1 . .
C C37 0.5557(3) 0.80416(17) 0.52190(13) 0.0589(8) Uani d . . . 1 . .
H H37 0.492279 0.775596 0.530050 0.071000 Uiso calc U . R 1 . .
C C38 0.6902(2) 0.78700(14) 0.52082(12) 0.0468(6) Uani d . . . 1 . .
H H38 0.713908 0.746894 0.528140 0.056000 Uiso calc U . R 1 . .
C C39 0.9592(2) 0.73752(10) 0.48987(10) 0.0327(4) Uani d . . . 1 . .
C C40 1.0409(3) 0.69284(11) 0.51890(11) 0.0376(5) Uani d . . . 1 . .
H H40 1.090493 0.701660 0.555782 0.045000 Uiso calc U . R 1 . .
C C41 1.0512(3) 0.63527(12) 0.49480(13) 0.0481(6) Uani d . . . 1 . .
H H41 1.106929 0.606613 0.515571 0.058000 Uiso calc U . R 1 . .
C C42 0.9785(3) 0.62085(13) 0.44002(15) 0.0552(8) Uani d . . . 1 . .
H H42 0.984438 0.582512 0.423841 0.066000 Uiso calc U . R 1 . .
C C43 0.8971(3) 0.66410(15) 0.40975(14) 0.0541(8) Uani d . . . 1 . .
H H43 0.848403 0.655011 0.372731 0.065000 Uiso calc U . R 1 . .
C C44 0.8875(2) 0.72097(13) 0.43415(11) 0.0427(6) Uani d . . . 1 . .
H H44 0.831569 0.749320 0.412974 0.051000 Uiso calc U . R 1 . .
C C45 1.0165(2) 0.81049(9) 0.58523(9) 0.0284(4) Uani d . . . 1 . .
C C46 1.1572(2) 0.81480(10) 0.60173(10) 0.0323(4) Uani d . . . 1 . .
H H46 1.213002 0.817611 0.571691 0.039000 Uiso calc U . R 1 . .
C C47 1.2159(2) 0.81502(10) 0.66137(11) 0.0367(5) Uani d . . . 1 . .
H H47 1.309374 0.817807 0.670347 0.044000 Uiso calc U . R 1 . .
C C48 1.1371(3) 0.81115(10) 0.70717(10) 0.0398(5) Uani d . . . 1 . .
H H48 1.176350 0.811430 0.747000 0.048000 Uiso calc U . R 1 . .
C C49 0.9983(3) 0.80684(11) 0.69294(10) 0.0391(5) Uani d . . . 1 . .
H H49 0.943647 0.803976 0.723389 0.047000 Uiso calc U . R 1 . .
C C50 0.9401(2) 0.80677(10) 0.63317(10) 0.0331(4) Uani d . . . 1 . .
H H50 0.846506 0.804154 0.624776 0.040000 Uiso calc U . R 1 . .
C C51 1.0409(2) 0.85013(10) 0.47449(10) 0.0326(4) Uani d . . . 1 . .
C C52 1.0926(2) 0.83125(12) 0.42285(10) 0.0386(5) Uani d . . . 1 . .
H H52 1.069574 0.793116 0.407688 0.046000 Uiso calc U . R 1 . .
C C53 1.1776(3) 0.86711(14) 0.39287(12) 0.0483(6) Uani d . . . 1 . .
H H53 1.210086 0.852345 0.358718 0.058000 Uiso calc U . R 1 . .
C C54 1.2135(3) 0.92358(14) 0.41314(14) 0.0529(7) Uani d . . . 1 . .
H H54 1.270781 0.947295 0.393388 0.064000 Uiso calc U . R 1 . .
C C55 1.1631(3) 0.94463(13) 0.46347(14) 0.0537(7) Uani d . . . 1 . .
H H55 1.185465 0.983187 0.477642 0.064000 Uiso calc U . R 1 . .
C C56 1.0793(3) 0.90870(12) 0.49317(12) 0.0447(6) Uani d . . . 1 . .
H H56 1.046989 0.924145 0.527084 0.054000 Uiso calc U . R 1 . .
B B1 0.9507(2) 0.80680(11) 0.51422(10) 0.0301(5) Uani d . . . 1 . .
H H2 0.643(2) 0.5511(12) 0.2770(10) 0.031(6) Uiso d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 . 1.847(2) ?
Ru1 N1 . 2.2027(17) ?
Ru1 P1 . 2.3160(5) ?
Ru1 P2 . 2.3248(5) ?
Ru1 P3 . 2.4358(6) ?
P1 C2 . 1.818(2) ?
P1 C14 . 1.833(2) ?
P1 C20 . 1.842(2) ?
P2 C8 . 1.817(2) ?
P2 C25 . 1.832(2) ?
P2 C23 . 1.839(2) ?
P3 C24 . 1.816(2) ?
P3 C31 . 1.826(2) ?
P3 C32 . 1.826(2) ?
O1 C1 . 1.143(3) ?
N1 C22 . 1.485(3) ?
N1 C21 . 1.488(3) ?
C2 C3 . 1.383(3) ?
C2 C7 . 1.398(3) ?
C3 C4 . 1.388(3) ?
C4 C5 . 1.372(4) ?
C5 C6 . 1.386(4) ?
C6 C7 . 1.388(3) ?
C8 C9 . 1.383(3) ?
C8 C13 . 1.395(3) ?
C9 C10 . 1.386(3) ?
C10 C11 . 1.382(4) ?
C11 C12 . 1.374(4) ?
C12 C13 . 1.386(4) ?
C14 C15 . 1.388(3) ?
C14 C19 . 1.398(3) ?
C15 C16 . 1.389(3) ?
C16 C17 . 1.389(3) ?
C17 C18 . 1.381(4) ?
C18 C19 . 1.384(3) ?
C20 C21 . 1.512(3) ?
C22 C23 . 1.515(3) ?
C25 C30 . 1.384(3) ?
C25 C26 . 1.398(3) ?
C26 C27 . 1.382(3) ?
C27 C28 . 1.376(3) ?
C28 C29 . 1.385(3) ?
C29 C30 . 1.385(3) ?
C33 C34 . 1.392(4) ?
C33 C38 . 1.402(4) ?
C33 B1 . 1.652(3) ?
C34 C35 . 1.404(4) ?
C35 C36 . 1.377(5) ?
C36 C37 . 1.369(5) ?
C37 C38 . 1.398(4) ?
C39 C40 . 1.391(3) ?
C39 C44 . 1.409(3) ?
C39 B1 . 1.638(3) ?
C40 C41 . 1.397(3) ?
C41 C42 . 1.384(4) ?
C42 C43 . 1.379(5) ?
C43 C44 . 1.384(4) ?
C45 C50 . 1.400(3) ?
C45 C46 . 1.408(3) ?
C45 B1 . 1.648(3) ?
C46 C47 . 1.392(3) ?
C47 C48 . 1.376(4) ?
C48 C49 . 1.383(4) ?
C49 C50 . 1.393(3) ?
C51 C52 . 1.394(3) ?
C51 C56 . 1.404(3) ?
C51 B1 . 1.654(3) ?
C52 C53 . 1.397(4) ?
C53 C54 . 1.365(4) ?
C54 C55 . 1.377(4) ?
C55 C56 . 1.387(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
C1 Ru1 N1 . . 174.01(8) ?
C1 Ru1 P1 . . 96.40(7) ?
N1 Ru1 P1 . . 82.57(5) ?
C1 Ru1 P2 . . 97.02(7) ?
N1 Ru1 P2 . . 82.48(5) ?
P1 Ru1 P2 . . 159.615(19) ?
C1 Ru1 P3 . . 91.83(6) ?
N1 Ru1 P3 . . 94.16(5) ?
P1 Ru1 P3 . . 98.311(19) ?
P2 Ru1 P3 . . 96.522(19) ?
C2 P1 C14 . . 101.10(10) ?
C2 P1 C20 . . 105.62(10) ?
C14 P1 C20 . . 105.48(10) ?
C2 P1 Ru1 . . 120.76(7) ?
C14 P1 Ru1 . . 120.03(7) ?
C20 P1 Ru1 . . 102.27(7) ?
C8 P2 C25 . . 101.31(9) ?
C8 P2 C23 . . 106.05(10) ?
C25 P2 C23 . . 103.76(9) ?
C8 P2 Ru1 . . 121.80(7) ?
C25 P2 Ru1 . . 120.19(6) ?
C23 P2 Ru1 . . 101.72(7) ?
C24 P3 C31 . . 101.89(12) ?
C24 P3 C32 . . 101.09(14) ?
C31 P3 C32 . . 99.28(12) ?
C24 P3 Ru1 . . 113.85(9) ?
C31 P3 Ru1 . . 119.43(9) ?
C32 P3 Ru1 . . 118.33(9) ?
C22 N1 C21 . . 110.23(16) ?
C22 N1 Ru1 . . 112.68(12) ?
C21 N1 Ru1 . . 111.73(12) ?
O1 C1 Ru1 . . 178.8(2) ?
C3 C2 C7 . . 119.2(2) ?
C3 C2 P1 . . 122.64(18) ?
C7 C2 P1 . . 118.11(16) ?
C2 C3 C4 . . 120.3(2) ?
C5 C4 C3 . . 120.3(2) ?
C4 C5 C6 . . 120.3(2) ?
C5 C6 C7 . . 119.7(2) ?
C6 C7 C2 . . 120.3(2) ?
C9 C8 C13 . . 119.4(2) ?
C9 C8 P2 . . 118.64(16) ?
C13 C8 P2 . . 122.00(18) ?
C8 C9 C10 . . 120.5(2) ?
C11 C10 C9 . . 119.7(3) ?
C12 C11 C10 . . 120.2(2) ?
C11 C12 C13 . . 120.4(3) ?
C12 C13 C8 . . 119.7(3) ?
C15 C14 C19 . . 118.6(2) ?
C15 C14 P1 . . 120.54(15) ?
C19 C14 P1 . . 120.86(16) ?
C14 C15 C16 . . 120.7(2) ?
C15 C16 C17 . . 120.0(2) ?
C18 C17 C16 . . 119.8(2) ?
C17 C18 C19 . . 120.1(2) ?
C18 C19 C14 . . 120.8(2) ?
C21 C20 P1 . . 107.79(14) ?
N1 C21 C20 . . 110.11(17) ?
N1 C22 C23 . . 110.60(17) ?
C22 C23 P2 . . 106.80(14) ?
C30 C25 C26 . . 118.64(19) ?
C30 C25 P2 . . 121.74(15) ?
C26 C25 P2 . . 119.59(15) ?
C27 C26 C25 . . 120.8(2) ?
C28 C27 C26 . . 120.2(2) ?
C27 C28 C29 . . 119.5(2) ?
C30 C29 C28 . . 120.6(2) ?
C25 C30 C29 . . 120.3(2) ?
C34 C33 C38 . . 115.1(2) ?
C34 C33 B1 . . 123.9(2) ?
C38 C33 B1 . . 120.8(2) ?
C33 C34 C35 . . 122.6(3) ?
C36 C35 C34 . . 120.2(3) ?
C37 C36 C35 . . 119.0(3) ?
C36 C37 C38 . . 120.5(3) ?
C37 C38 C33 . . 122.6(3) ?
C40 C39 C44 . . 115.5(2) ?
C40 C39 B1 . . 124.4(2) ?
C44 C39 B1 . . 120.0(2) ?
C39 C40 C41 . . 122.5(2) ?
C42 C41 C40 . . 120.0(3) ?
C43 C42 C41 . . 119.1(2) ?
C42 C43 C44 . . 120.4(3) ?
C43 C44 C39 . . 122.5(3) ?
C50 C45 C46 . . 115.09(19) ?
C50 C45 B1 . . 123.61(19) ?
C46 C45 B1 . . 121.23(19) ?
C47 C46 C45 . . 122.4(2) ?
C48 C47 C46 . . 120.7(2) ?
C47 C48 C49 . . 118.8(2) ?
C48 C49 C50 . . 120.3(2) ?
C49 C50 C45 . . 122.8(2) ?
C52 C51 C56 . . 114.3(2) ?
C52 C51 B1 . . 124.0(2) ?
C56 C51 B1 . . 121.6(2) ?
C51 C52 C53 . . 122.9(3) ?
C54 C53 C52 . . 120.8(3) ?
C53 C54 C55 . . 118.5(3) ?
C54 C55 C56 . . 120.4(3) ?
C55 C56 C51 . . 123.1(3) ?
C39 B1 C45 . . 109.80(18) ?
C39 B1 C33 . . 109.48(18) ?
C45 B1 C33 . . 108.34(17) ?
C39 B1 C51 . . 108.07(18) ?
C45 B1 C51 . . 108.47(17) ?
C33 B1 C51 . . 112.65(18) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cul002Mo
_database_code_depnum_ccdc_archive 'CCDC 2392951'
loop_
_audit_author_name
_audit_author_address
'Arkady Ellern'
;Iowa State University
United States of America
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H36 N2 O P2 Ru, C24 H20 B'
_chemical_formula_sum            'C61 H56 B N2 O P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1006.89

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.1411(5)
_cell_length_b                   12.9946(5)
_cell_length_c                   29.4189(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.2580(10)
_cell_angle_gamma                90
_cell_volume                     5023.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9820
_cell_measurement_theta_min      2.2041
_cell_measurement_theta_max      25.7539
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092

_exptl_absorpt_coefficient_mu    0.420
_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_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              'microfocus sealed tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            203380
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.

H-atom belonged to Ru atom was found objectively on a difference Fourier
map and was refined isotropically. Other hydrogen atoms were placed
 in the structure factor calculation at idealized positions and
 were allowed to ride on the neighboring atoms with relative isotropic
 displacement coefficients.


Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             9723
_reflns_number_gt                8142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0979
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         9723
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+5.6597P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

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 -0.32186(2) -0.55544(2) -0.91895(2) 0.01843(7) Uani d . . . 1 . .
H H1R -0.217(2) -0.592(3) -0.9420(10) 0.043(9) Uiso d . . . 1 . .
P P1 -0.35666(5) -0.72878(5) -0.90740(2) 0.02132(15) Uani d . . . 1 . .
P P3 -0.25537(5) -0.39054(5) -0.91735(2) 0.02104(15) Uani d . . . 1 . .
O O2 -0.40036(15) -0.54090(17) -1.01479(6) 0.0346(5) Uani d . . . 1 . .
N N1 -0.23605(17) -0.57184(17) -0.85543(7) 0.0238(5) Uani d . . . 1 . .
N N2 -0.50654(18) -0.46717(19) -0.86118(8) 0.0284(5) Uani d . . . 1 . .
C C1 -0.7480(2) -0.3279(2) -0.90921(9) 0.0307(6) Uani d . . . 1 . .
H H1 -0.696361 -0.313189 -0.930766 0.037000 Uiso calc U . R 1 . .
C C2 -1.1232(2) -0.0529(2) -0.87706(9) 0.0283(6) Uani d . . . 1 . .
H H2 -1.195135 -0.060221 -0.877571 0.034000 Uiso calc U . R 1 . .
C C3 -0.16677(19) -0.3454(2) -0.96042(9) 0.0234(6) Uani d . . . 1 . .
C C4 -0.6239(2) -0.4981(2) -0.79846(9) 0.0297(6) Uani d . . . 1 . .
C C5 -0.1365(2) -0.2429(2) -0.96108(10) 0.0362(7) Uani d . . . 1 . .
H H5 -0.164096 -0.196058 -0.939636 0.043000 Uiso calc U . R 1 . .
C C6 -0.0666(2) -0.2085(3) -0.99258(11) 0.0406(8) Uani d . . . 1 . .
H H6 -0.045225 -0.138614 -0.992248 0.049000 Uiso calc U . R 1 . .
C C7 -0.0278(2) -0.2755(2) -1.02453(10) 0.0361(7) Uani d . . . 1 . .
H H7 0.019225 -0.251710 -1.046593 0.043000 Uiso calc U . R 1 . .
C C8 -0.0578(2) -0.3773(2) -1.02423(10) 0.0365(7) Uani d . . . 1 . .
H H8 -0.030891 -0.423641 -1.046085 0.044000 Uiso calc U . R 1 . .
C C9 -0.1268(2) -0.4126(2) -0.99231(9) 0.0296(6) Uani d . . . 1 . .
H H9 -0.146721 -0.482879 -0.992278 0.036000 Uiso calc U . R 1 . .
C C10 -0.4881(2) -0.7683(2) -0.89807(9) 0.0259(6) Uani d . . . 1 . .
C C11 -0.5640(2) -0.7214(2) -0.92411(10) 0.0316(7) Uani d . . . 1 . .
H H11 -0.546301 -0.668638 -0.944981 0.038000 Uiso calc U . R 1 . .
C C12 -0.2441(2) -0.7981(2) -0.98209(9) 0.0264(6) Uani d . . . 1 . .
H H12 -0.219731 -0.729386 -0.983810 0.032000 Uiso calc U . R 1 . .
C C13 -0.2113(2) -0.8704(2) -1.01370(9) 0.0318(7) Uani d . . . 1 . .
H H13 -0.164508 -0.851050 -1.036682 0.038000 Uiso calc U . R 1 . .
C C14 -0.2466(2) -0.9697(2) -1.01169(11) 0.0359(7) Uani d . . . 1 . .
H H14 -0.224803 -1.018992 -1.033421 0.043000 Uiso calc U . R 1 . .
C C15 -0.3139(3) -0.9977(3) -0.97795(12) 0.0446(8) Uani d . . . 1 . .
H H15 -0.338148 -1.066451 -0.976442 0.053000 Uiso calc U . R 1 . .
C C16 -0.3461(2) -0.9262(2) -0.94642(11) 0.0382(8) Uani d . . . 1 . .
H H16 -0.392255 -0.946409 -0.923317 0.046000 Uiso calc U . R 1 . .
C C17 -0.85121(19) -0.2701(2) -0.84470(8) 0.0218(5) Uani d . . . 1 . .
C C18 -0.3637(3) -0.2264(3) -0.87548(11) 0.0402(8) Uani d . . . 1 . .
H H18 -0.318729 -0.232195 -0.850230 0.048000 Uiso calc U . R 1 . .
C C19 -0.4438(3) -0.1567(3) -0.87397(13) 0.0496(9) Uani d . . . 1 . .
H H19 -0.453560 -0.116018 -0.847516 0.059000 Uiso calc U . R 1 . .
C C20 -0.5086(2) -0.1460(3) -0.91007(13) 0.0435(8) Uani d . . . 1 . .
H H20 -0.563358 -0.098363 -0.908785 0.052000 Uiso calc U . R 1 . .
C C21 -0.4937(2) -0.2047(3) -0.94820(13) 0.0437(8) Uani d . . . 1 . .
H H21 -0.537645 -0.196648 -0.973702 0.052000 Uiso calc U . R 1 . .
C C22 -0.4156(2) -0.2751(2) -0.94976(11) 0.0368(7) Uani d . . . 1 . .
H H22 -0.407198 -0.316063 -0.976214 0.044000 Uiso calc U . R 1 . .
C C23 -0.1838(2) -0.3908(2) -0.86337(9) 0.0292(6) Uani d . . . 1 . .
H H23A -0.124570 -0.344048 -0.865557 0.035000 Uiso calc U . R 1 . .
H H23B -0.227911 -0.366381 -0.838389 0.035000 Uiso calc U . R 1 . .
C C24 -0.1481(2) -0.4995(2) -0.85368(10) 0.0289(6) Uani d . . . 1 . .
H H24A -0.096767 -0.520126 -0.876465 0.035000 Uiso calc U . R 1 . .
H H24B -0.115804 -0.502380 -0.823237 0.035000 Uiso calc U . R 1 . .
C C25 -0.2019(2) -0.6795(2) -0.84799(10) 0.0298(6) Uani d . . . 1 . .
H H25A -0.171768 -0.685974 -0.817217 0.036000 Uiso calc U . R 1 . .
H H25B -0.148848 -0.697238 -0.870451 0.036000 Uiso calc U . R 1 . .
C C26 -0.2909(2) -0.7536(2) -0.85275(9) 0.0305(6) Uani d . . . 1 . .
H H26A -0.338786 -0.743744 -0.827239 0.037000 Uiso calc U . R 1 . .
H H26B -0.265900 -0.825413 -0.851883 0.037000 Uiso calc U . R 1 . .
C C27 -0.37420(19) -0.5464(2) -0.97753(9) 0.0219(5) Uani d . . . 1 . .
C C28 -0.4451(2) -0.5031(2) -0.88372(9) 0.0228(6) Uani d . . . 1 . .
C C29 -0.5797(2) -0.4213(2) -0.83140(10) 0.0350(7) Uani d . . . 1 . .
H H29A -0.635431 -0.390992 -0.849782 0.042000 Uiso calc U . R 1 . .
H H29B -0.546751 -0.364950 -0.814128 0.042000 Uiso calc U . R 1 . .
C C30 -0.6683(3) -0.4622(3) -0.75893(12) 0.0470(9) Uani d . . . 1 . .
H H30 -0.667414 -0.390674 -0.752183 0.056000 Uiso calc U . R 1 . .
C C31 -0.7141(3) -0.5303(3) -0.72927(12) 0.0544(10) Uani d . . . 1 . .
H H31 -0.744375 -0.505196 -0.702191 0.065000 Uiso calc U . R 1 . .
C C32 -0.7161(2) -0.6328(3) -0.73846(11) 0.0450(9) Uani d . . . 1 . .
H H32 -0.749083 -0.678898 -0.718241 0.054000 Uiso calc U . R 1 . .
C C33 -0.6702(3) -0.6696(3) -0.77705(11) 0.0476(9) Uani d . . . 1 . .
H H33 -0.669579 -0.741374 -0.783160 0.057000 Uiso calc U . R 1 . .
C C34 -0.6250(2) -0.6017(3) -0.80697(10) 0.0395(8) Uani d . . . 1 . .
H H34 -0.594255 -0.627280 -0.833856 0.047000 Uiso calc U . R 1 . .
C C35 -0.3119(2) -0.8252(2) -0.94807(9) 0.0233(6) Uani d . . . 1 . .
C C36 -0.6653(2) -0.7510(3) -0.91985(12) 0.0424(8) Uani d . . . 1 . .
H H36 -0.716471 -0.718752 -0.937748 0.051000 Uiso calc U . R 1 . .
C C37 -0.6909(3) -0.8276(3) -0.88939(12) 0.0453(9) Uani d . . . 1 . .
H H37 -0.759935 -0.848097 -0.886544 0.054000 Uiso calc U . R 1 . .
C C38 -0.6174(3) -0.8747(3) -0.86314(12) 0.0438(8) Uani d . . . 1 . .
H H38 -0.635738 -0.927072 -0.842200 0.053000 Uiso calc U . R 1 . .
C C39 -0.5160(2) -0.8451(2) -0.86744(10) 0.0340(7) Uani d . . . 1 . .
H H39 -0.465378 -0.877495 -0.849301 0.041000 Uiso calc U . R 1 . .
C C40 -0.3488(2) -0.2875(2) -0.91342(9) 0.0242(6) Uani d . . . 1 . .
C C41 -0.7750(2) -0.2543(2) -0.87730(9) 0.0273(6) Uani d . . . 1 . .
H H41 -0.740347 -0.190101 -0.877522 0.033000 Uiso calc U . R 1 . .
C C42 -0.7959(2) -0.4226(2) -0.90971(10) 0.0362(7) Uani d . . . 1 . .
H H42 -0.776765 -0.473840 -0.931083 0.043000 Uiso calc U . R 1 . .
C C43 -0.8718(2) -0.4414(2) -0.87866(10) 0.0369(7) Uani d . . . 1 . .
H H43 -0.905977 -0.505872 -0.878736 0.044000 Uiso calc U . R 1 . .
C C44 -0.8987(2) -0.3661(2) -0.84711(9) 0.0295(6) Uani d . . . 1 . .
H H44 -0.951814 -0.380860 -0.826292 0.035000 Uiso calc U . R 1 . .
C C45 -0.79219(19) -0.1099(2) -0.79061(8) 0.0227(6) Uani d . . . 1 . .
C C46 -0.6955(2) -0.1501(3) -0.78230(10) 0.0341(7) Uani d . . . 1 . .
H H46 -0.681050 -0.218301 -0.791885 0.041000 Uiso calc U . R 1 . .
C C47 -0.6190(2) -0.0938(3) -0.76042(11) 0.0476(9) Uani d . . . 1 . .
H H47 -0.554138 -0.124222 -0.755364 0.057000 Uiso calc U . R 1 . .
C C48 -0.6369(3) 0.0046(3) -0.74626(11) 0.0455(9) Uani d . . . 1 . .
H H48 -0.584826 0.042866 -0.731451 0.055000 Uiso calc U . R 1 . .
C C49 -0.7311(3) 0.0478(2) -0.75367(10) 0.0363(7) Uani d . . . 1 . .
H H49 -0.744320 0.116143 -0.743932 0.044000 Uiso calc U . R 1 . .
C C50 -0.8068(2) -0.0086(2) -0.77537(9) 0.0280(6) Uani d . . . 1 . .
H H50 -0.871267 0.022772 -0.780117 0.034000 Uiso calc U . R 1 . .
C C51 -0.95911(19) -0.1037(2) -0.84424(8) 0.0192(5) Uani d . . . 1 . .
C C52 -1.0651(2) -0.1124(2) -0.84732(9) 0.0239(6) Uani d . . . 1 . .
H H52 -1.098657 -0.160850 -0.828400 0.029000 Uiso calc U . R 1 . .
C C53 -1.0769(2) 0.0166(2) -0.90577(9) 0.0309(6) Uani d . . . 1 . .
H H53 -1.116348 0.057307 -0.926091 0.037000 Uiso calc U . R 1 . .
C C54 -0.9721(2) 0.0260(2) -0.90440(9) 0.0296(6) Uani d . . . 1 . .
H H54 -0.938917 0.072801 -0.924238 0.035000 Uiso calc U . R 1 . .
C C55 -0.9151(2) -0.0327(2) -0.87423(9) 0.0242(6) Uani d . . . 1 . .
H H55 -0.843300 -0.024392 -0.873837 0.029000 Uiso calc U . R 1 . .
C C56 -0.94731(19) -0.2153(2) -0.76533(8) 0.0212(5) Uani d . . . 1 . .
C C57 -1.0157(2) -0.1501(2) -0.74259(9) 0.0263(6) Uani d . . . 1 . .
H H57 -1.031799 -0.085385 -0.755827 0.032000 Uiso calc U . R 1 . .
C C58 -1.0607(2) -0.1765(3) -0.70140(9) 0.0333(7) Uani d . . . 1 . .
H H58 -1.106393 -0.130162 -0.687107 0.040000 Uiso calc U . R 1 . .
C C59 -1.0388(2) -0.2704(2) -0.68132(9) 0.0338(7) Uani d . . . 1 . .
H H59 -1.070070 -0.289354 -0.653497 0.041000 Uiso calc U . R 1 . .
C C60 -0.9710(2) -0.3362(2) -0.70217(10) 0.0317(7) Uani d . . . 1 . .
H H60 -0.954833 -0.400513 -0.688617 0.038000 Uiso calc U . R 1 . .
C C61 -0.9265(2) -0.3078(2) -0.74318(9) 0.0253(6) Uani d . . . 1 . .
H H61 -0.879498 -0.353967 -0.756767 0.030000 Uiso calc U . R 1 . .
B B1 -0.8876(2) -0.1767(2) -0.81134(10) 0.0210(6) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C27 . 1.856(3) ?
Ru1 C28 . 2.043(3) ?
Ru1 N1 . 2.189(2) ?
Ru1 P3 . 2.3145(7) ?
Ru1 P1 . 2.3237(7) ?
P1 C10 . 1.824(3) ?
P1 C35 . 1.832(3) ?
P1 C26 . 1.850(3) ?
P3 C40 . 1.821(3) ?
P3 C3 . 1.822(3) ?
P3 C23 . 1.842(3) ?
O2 C27 . 1.149(3) ?
N1 C25 . 1.485(4) ?
N1 C24 . 1.491(3) ?
N2 C28 . 1.147(3) ?
N2 C29 . 1.434(4) ?
C1 C42 . 1.383(4) ?
C1 C41 . 1.388(4) ?
C2 C53 . 1.380(4) ?
C2 C52 . 1.393(4) ?
C3 C9 . 1.387(4) ?
C3 C5 . 1.390(4) ?
C4 C34 . 1.370(5) ?
C4 C30 . 1.385(4) ?
C4 C29 . 1.509(4) ?
C5 C6 . 1.382(4) ?
C6 C7 . 1.381(4) ?
C7 C8 . 1.381(4) ?
C8 C9 . 1.386(4) ?
C10 C39 . 1.394(4) ?
C10 C11 . 1.395(4) ?
C11 C36 . 1.392(4) ?
C12 C35 . 1.388(4) ?
C12 C13 . 1.392(4) ?
C13 C14 . 1.372(4) ?
C14 C15 . 1.381(4) ?
C15 C16 . 1.380(4) ?
C16 C35 . 1.388(4) ?
C17 C44 . 1.397(4) ?
C17 C41 . 1.405(4) ?
C17 B1 . 1.634(4) ?
C18 C40 . 1.384(4) ?
C18 C19 . 1.389(5) ?
C19 C20 . 1.366(5) ?
C20 C21 . 1.371(5) ?
C21 C22 . 1.376(4) ?
C22 C40 . 1.390(4) ?
C23 C24 . 1.515(4) ?
C25 C26 . 1.521(4) ?
C30 C31 . 1.382(5) ?
C31 C32 . 1.360(5) ?
C32 C33 . 1.374(5) ?
C33 C34 . 1.382(4) ?
C36 C37 . 1.382(5) ?
C37 C38 . 1.377(5) ?
C38 C39 . 1.393(4) ?
C42 C43 . 1.378(4) ?
C43 C44 . 1.395(4) ?
C45 C46 . 1.394(4) ?
C45 C50 . 1.405(4) ?
C45 B1 . 1.640(4) ?
C46 C47 . 1.398(4) ?
C47 C48 . 1.366(5) ?
C48 C49 . 1.375(5) ?
C49 C50 . 1.389(4) ?
C51 C52 . 1.400(4) ?
C51 C55 . 1.403(4) ?
C51 B1 . 1.646(4) ?
C53 C54 . 1.384(4) ?
C54 C55 . 1.387(4) ?
C56 C61 . 1.395(4) ?
C56 C57 . 1.406(4) ?
C56 B1 . 1.646(4) ?
C57 C58 . 1.394(4) ?
C58 C59 . 1.386(4) ?
C59 C60 . 1.380(4) ?
C60 C61 . 1.393(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
C27 Ru1 C28 . . 99.13(10) ?
C27 Ru1 N1 . . 170.45(10) ?
C28 Ru1 N1 . . 90.32(9) ?
C27 Ru1 P3 . . 95.65(8) ?
C28 Ru1 P3 . . 88.95(8) ?
N1 Ru1 P3 . . 83.10(6) ?
C27 Ru1 P1 . . 97.17(8) ?
C28 Ru1 P1 . . 95.24(8) ?
N1 Ru1 P1 . . 83.21(6) ?
P3 Ru1 P1 . . 165.70(3) ?
C10 P1 C35 . . 102.29(12) ?
C10 P1 C26 . . 105.02(13) ?
C35 P1 C26 . . 107.35(13) ?
C10 P1 Ru1 . . 118.84(9) ?
C35 P1 Ru1 . . 120.25(9) ?
C26 P1 Ru1 . . 101.78(10) ?
C40 P3 C3 . . 103.91(12) ?
C40 P3 C23 . . 106.75(13) ?
C3 P3 C23 . . 105.96(13) ?
C40 P3 Ru1 . . 115.32(9) ?
C3 P3 Ru1 . . 121.78(9) ?
C23 P3 Ru1 . . 101.94(10) ?
C25 N1 C24 . . 110.8(2) ?
C25 N1 Ru1 . . 111.82(16) ?
C24 N1 Ru1 . . 111.38(16) ?
C28 N2 C29 . . 177.3(3) ?
C42 C1 C41 . . 120.2(3) ?
C53 C2 C52 . . 120.4(3) ?
C9 C3 C5 . . 119.0(3) ?
C9 C3 P3 . . 120.8(2) ?
C5 C3 P3 . . 120.2(2) ?
C34 C4 C30 . . 118.7(3) ?
C34 C4 C29 . . 122.4(3) ?
C30 C4 C29 . . 118.8(3) ?
C6 C5 C3 . . 120.7(3) ?
C7 C6 C5 . . 120.0(3) ?
C8 C7 C6 . . 119.6(3) ?
C7 C8 C9 . . 120.6(3) ?
C3 C9 C8 . . 120.1(3) ?
C39 C10 C11 . . 118.5(3) ?
C39 C10 P1 . . 123.5(2) ?
C11 C10 P1 . . 118.0(2) ?
C36 C11 C10 . . 120.8(3) ?
C35 C12 C13 . . 120.8(3) ?
C14 C13 C12 . . 120.0(3) ?
C13 C14 C15 . . 119.7(3) ?
C16 C15 C14 . . 120.3(3) ?
C15 C16 C35 . . 120.8(3) ?
C44 C17 C41 . . 114.6(2) ?
C44 C17 B1 . . 124.2(2) ?
C41 C17 B1 . . 120.8(2) ?
C40 C18 C19 . . 120.6(3) ?
C20 C19 C18 . . 120.8(3) ?
C19 C20 C21 . . 119.3(3) ?
C20 C21 C22 . . 120.4(3) ?
C21 C22 C40 . . 121.4(3) ?
C24 C23 P3 . . 108.69(19) ?
N1 C24 C23 . . 110.0(2) ?
N1 C25 C26 . . 110.5(2) ?
C25 C26 P1 . . 109.02(18) ?
O2 C27 Ru1 . . 175.7(2) ?
N2 C28 Ru1 . . 172.2(2) ?
N2 C29 C4 . . 112.3(2) ?
C31 C30 C4 . . 120.0(3) ?
C32 C31 C30 . . 120.7(3) ?
C31 C32 C33 . . 119.8(3) ?
C32 C33 C34 . . 119.7(4) ?
C4 C34 C33 . . 121.0(3) ?
C16 C35 C12 . . 118.3(3) ?
C16 C35 P1 . . 121.3(2) ?
C12 C35 P1 . . 120.4(2) ?
C37 C36 C11 . . 119.5(3) ?
C36 C37 C38 . . 120.8(3) ?
C37 C38 C39 . . 119.7(3) ?
C38 C39 C10 . . 120.7(3) ?
C18 C40 C22 . . 117.6(3) ?
C18 C40 P3 . . 124.8(2) ?
C22 C40 P3 . . 117.4(2) ?
C1 C41 C17 . . 123.1(3) ?
C43 C42 C1 . . 118.8(3) ?
C42 C43 C44 . . 120.2(3) ?
C43 C44 C17 . . 123.1(3) ?
C46 C45 C50 . . 114.9(3) ?
C46 C45 B1 . . 124.2(3) ?
C50 C45 B1 . . 120.6(2) ?
C45 C46 C47 . . 122.6(3) ?
C48 C47 C46 . . 120.3(3) ?
C47 C48 C49 . . 119.3(3) ?
C48 C49 C50 . . 120.0(3) ?
C49 C50 C45 . . 122.9(3) ?
C52 C51 C55 . . 115.2(2) ?
C52 C51 B1 . . 123.8(2) ?
C55 C51 B1 . . 120.9(2) ?
C2 C52 C51 . . 122.5(3) ?
C2 C53 C54 . . 118.8(3) ?
C53 C54 C55 . . 120.3(3) ?
C54 C55 C51 . . 122.8(3) ?
C61 C56 C57 . . 114.9(2) ?
C61 C56 B1 . . 123.6(2) ?
C57 C56 B1 . . 121.0(2) ?
C58 C57 C56 . . 122.7(3) ?
C59 C58 C57 . . 120.0(3) ?
C60 C59 C58 . . 119.3(3) ?
C59 C60 C61 . . 119.7(3) ?
C60 C61 C56 . . 123.4(3) ?
C17 B1 C45 . . 113.0(2) ?
C17 B1 C51 . . 104.1(2) ?
C45 B1 C51 . . 110.3(2) ?
C17 B1 C56 . . 114.2(2) ?
C45 B1 C56 . . 102.8(2) ?
C51 B1 C56 . . 112.7(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C40 P3 C3 C9 . . . . -140.2(2) ?
C23 P3 C3 C9 . . . . 107.5(2) ?
Ru1 P3 C3 C9 . . . . -8.0(3) ?
C40 P3 C3 C5 . . . . 41.2(3) ?
C23 P3 C3 C5 . . . . -71.1(3) ?
Ru1 P3 C3 C5 . . . . 173.4(2) ?
C9 C3 C5 C6 . . . . -0.8(5) ?
P3 C3 C5 C6 . . . . 177.7(3) ?
C3 C5 C6 C7 . . . . 1.5(5) ?
C5 C6 C7 C8 . . . . -1.2(5) ?
C6 C7 C8 C9 . . . . 0.3(5) ?
C5 C3 C9 C8 . . . . -0.1(4) ?
P3 C3 C9 C8 . . . . -178.6(2) ?
C7 C8 C9 C3 . . . . 0.3(5) ?
C35 P1 C10 C39 . . . . 83.1(3) ?
C26 P1 C10 C39 . . . . -28.9(3) ?
Ru1 P1 C10 C39 . . . . -141.8(2) ?
C35 P1 C10 C11 . . . . -94.8(2) ?
C26 P1 C10 C11 . . . . 153.2(2) ?
Ru1 P1 C10 C11 . . . . 40.3(3) ?
C39 C10 C11 C36 . . . . -0.5(4) ?
P1 C10 C11 C36 . . . . 177.5(2) ?
C35 C12 C13 C14 . . . . 0.5(4) ?
C12 C13 C14 C15 . . . . -0.6(5) ?
C13 C14 C15 C16 . . . . 0.3(5) ?
C14 C15 C16 C35 . . . . 0.2(5) ?
C40 C18 C19 C20 . . . . -0.9(5) ?
C18 C19 C20 C21 . . . . -0.3(5) ?
C19 C20 C21 C22 . . . . 1.3(5) ?
C20 C21 C22 C40 . . . . -1.2(5) ?
C40 P3 C23 C24 . . . . 150.55(19) ?
C3 P3 C23 C24 . . . . -99.1(2) ?
Ru1 P3 C23 C24 . . . . 29.2(2) ?
C25 N1 C24 C23 . . . . 177.6(2) ?
Ru1 N1 C24 C23 . . . . 52.4(2) ?
P3 C23 C24 N1 . . . . -53.4(3) ?
C24 N1 C25 C26 . . . . -176.5(2) ?
Ru1 N1 C25 C26 . . . . -51.6(3) ?
N1 C25 C26 P1 . . . . 51.9(3) ?
C10 P1 C26 C25 . . . . -152.3(2) ?
C35 P1 C26 C25 . . . . 99.4(2) ?
Ru1 P1 C26 C25 . . . . -27.8(2) ?
C34 C4 C29 N2 . . . . -23.4(4) ?
C30 C4 C29 N2 . . . . 159.1(3) ?
C34 C4 C30 C31 . . . . -1.0(5) ?
C29 C4 C30 C31 . . . . 176.7(3) ?
C4 C30 C31 C32 . . . . 0.0(6) ?
C30 C31 C32 C33 . . . . 1.5(6) ?
C31 C32 C33 C34 . . . . -1.9(5) ?
C30 C4 C34 C33 . . . . 0.5(5) ?
C29 C4 C34 C33 . . . . -177.0(3) ?
C32 C33 C34 C4 . . . . 0.9(5) ?
C15 C16 C35 C12 . . . . -0.3(5) ?
C15 C16 C35 P1 . . . . 178.3(3) ?
C13 C12 C35 C16 . . . . 0.0(4) ?
C13 C12 C35 P1 . . . . -178.6(2) ?
C10 P1 C35 C16 . . . . -34.4(3) ?
C26 P1 C35 C16 . . . . 75.9(3) ?
Ru1 P1 C35 C16 . . . . -168.7(2) ?
C10 P1 C35 C12 . . . . 144.2(2) ?
C26 P1 C35 C12 . . . . -105.6(2) ?
Ru1 P1 C35 C12 . . . . 9.9(3) ?
C10 C11 C36 C37 . . . . 0.1(5) ?
C11 C36 C37 C38 . . . . 0.2(5) ?
C36 C37 C38 C39 . . . . -0.3(5) ?
C37 C38 C39 C10 . . . . -0.1(5) ?
C11 C10 C39 C38 . . . . 0.4(4) ?
P1 C10 C39 C38 . . . . -177.4(2) ?
C19 C18 C40 C22 . . . . 1.0(5) ?
C19 C18 C40 P3 . . . . -173.3(3) ?
C21 C22 C40 C18 . . . . 0.1(5) ?
C21 C22 C40 P3 . . . . 174.8(3) ?
C3 P3 C40 C18 . . . . -114.6(3) ?
C23 P3 C40 C18 . . . . -2.9(3) ?
Ru1 P3 C40 C18 . . . . 109.6(3) ?
C3 P3 C40 C22 . . . . 71.1(2) ?
C23 P3 C40 C22 . . . . -177.2(2) ?
Ru1 P3 C40 C22 . . . . -64.8(2) ?
C42 C1 C41 C17 . . . . -0.7(4) ?
C44 C17 C41 C1 . . . . -0.5(4) ?
B1 C17 C41 C1 . . . . -173.8(2) ?
C41 C1 C42 C43 . . . . 1.2(5) ?
C1 C42 C43 C44 . . . . -0.6(5) ?
C42 C43 C44 C17 . . . . -0.6(5) ?
C41 C17 C44 C43 . . . . 1.2(4) ?
B1 C17 C44 C43 . . . . 174.2(3) ?
C50 C45 C46 C47 . . . . 0.1(4) ?
B1 C45 C46 C47 . . . . -173.4(3) ?
C45 C46 C47 C48 . . . . -0.2(5) ?
C46 C47 C48 C49 . . . . 0.1(5) ?
C47 C48 C49 C50 . . . . 0.0(5) ?
C48 C49 C50 C45 . . . . 0.0(4) ?
C46 C45 C50 C49 . . . . 0.0(4) ?
B1 C45 C50 C49 . . . . 173.8(2) ?
C53 C2 C52 C51 . . . . 1.4(4) ?
C55 C51 C52 C2 . . . . -1.8(4) ?
B1 C51 C52 C2 . . . . -176.9(2) ?
C52 C2 C53 C54 . . . . 0.0(4) ?
C2 C53 C54 C55 . . . . -0.9(4) ?
C53 C54 C55 C51 . . . . 0.4(4) ?
C52 C51 C55 C54 . . . . 0.9(4) ?
B1 C51 C55 C54 . . . . 176.1(2) ?
C61 C56 C57 C58 . . . . -1.1(4) ?
B1 C56 C57 C58 . . . . -174.2(2) ?
C56 C57 C58 C59 . . . . -0.1(4) ?
C57 C58 C59 C60 . . . . 1.0(4) ?
C58 C59 C60 C61 . . . . -0.6(4) ?
C59 C60 C61 C56 . . . . -0.7(4) ?
C57 C56 C61 C60 . . . . 1.5(4) ?
B1 C56 C61 C60 . . . . 174.4(2) ?
C44 C17 B1 C45 . . . . 143.5(3) ?
C41 C17 B1 C45 . . . . -43.8(3) ?
C44 C17 B1 C51 . . . . -96.8(3) ?
C41 C17 B1 C51 . . . . 75.8(3) ?
C44 C17 B1 C56 . . . . 26.5(3) ?
C41 C17 B1 C56 . . . . -160.9(2) ?
C46 C45 B1 C17 . . . . -29.7(4) ?
C50 C45 B1 C17 . . . . 157.2(2) ?
C46 C45 B1 C51 . . . . -145.7(3) ?
C50 C45 B1 C51 . . . . 41.1(3) ?
C46 C45 B1 C56 . . . . 93.9(3) ?
C50 C45 B1 C56 . . . . -79.3(3) ?
C52 C51 B1 C17 . . . . 94.2(3) ?
C55 C51 B1 C17 . . . . -80.6(3) ?
C52 C51 B1 C45 . . . . -144.3(2) ?
C55 C51 B1 C45 . . . . 40.9(3) ?
C52 C51 B1 C56 . . . . -30.0(3) ?
C55 C51 B1 C56 . . . . 155.2(2) ?
C61 C56 B1 C17 . . . . 32.0(3) ?
C57 C56 B1 C17 . . . . -155.6(2) ?
C61 C56 B1 C45 . . . . -90.8(3) ?
C57 C56 B1 C45 . . . . 81.7(3) ?
C61 C56 B1 C51 . . . . 150.4(2) ?
C57 C56 B1 C51 . . . . -37.1(3) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cul001Mo
_database_code_depnum_ccdc_archive 'CCDC 2392952'
loop_
_audit_author_name
_audit_author_address
'Arkady Ellern'
;Iowa State University
United States of America
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_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_iupac          ?
_chemical_formula_weight         1118.10

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7846(8)
_cell_length_b                   13.8907(11)
_cell_length_c                   17.4106(13)
_cell_angle_alpha                101.625(3)
_cell_angle_beta                 105.684(2)
_cell_angle_gamma                94.257(3)
_cell_volume                     2888.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7990
_cell_measurement_theta_min      2.1710
_cell_measurement_theta_max      22.0979
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176

_exptl_absorpt_coefficient_mu    0.375
_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_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
A X--ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X--ray beam by
using a video camera.The crystal evaluation and data
collection with the detector to crystal distance of 5cm till resolution of 0.68
Å..
The initial cell constants were obtained from three series of
scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
ω with the exposure time of 20 seconds per frame. The
obtained reflections were successfully indexed. The final cell
constants were calculated from a set of strong reflections based
upon the actual data collection.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              'microfocus sealed tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            93095
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         23.17
_diffrn_reflns_theta_full        23.17
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.

H-atoms belonged to Ru atom were found objectively on a difference Fourier
map and the coordinates of it were frozen. Other hydrogen atoms were placed
 in the structure factor calculation at idealized positions. All H-atoms
 were allowed to ride on the neighboring atoms with relative isotropic
 displacement coefficients.

 Atom H36A belongs to highly disordered THF molecule with
non-realistic geometrical and thermal parameters. All attempts to split
atoms of this solvent led to unstable refinement. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             8194
_reflns_number_gt                6471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1542
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         8194
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+8.0961P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.425
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) ?

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) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cul005Mo
_database_code_depnum_ccdc_archive 'CCDC 2392953'
loop_
_audit_author_name
_audit_author_address
'Arkady Ellern'
;Iowa State University
United States of America
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 B N3 O P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         986.89

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4158(5)
_cell_length_b                   34.6443(15)
_cell_length_c                   12.7068(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.0070(10)
_cell_angle_gamma                90
_cell_volume                     4963.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.2312
_cell_measurement_theta_max      24.3833
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056

_exptl_absorpt_coefficient_mu    0.424
_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_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.71 Α and were truncated with XPREP till
actual observed resolution.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              'microfocus sealed tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            167482
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;


The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
H-atoms belonged to Ru and N atoms were found on a differenc Fourier map.
All other hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             9416
_reflns_number_gt                7057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1082
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         9416
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+5.8202P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  ?

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 0.15760(2) 0.17210(2) 0.41797(2) 0.03593(9) Uani d . . . 1 . .
P P1 0.13839(8) 0.19527(3) 0.58783(7) 0.0409(2) Uani d . . . 1 . .
P P2 0.11802(8) 0.15826(3) 0.23984(7) 0.0389(2) Uani d . . . 1 . .
O O1 0.3840(2) 0.20811(8) 0.3808(2) 0.0582(7) Uani d . . . 1 . .
N N2 -0.0325(3) 0.15697(11) 0.4130(2) 0.0520(8) Uani d . . . 1 . .
H H1B -0.043(4) 0.1313(13) 0.428(4) 0.078000 Uiso d U . . 1 . .
N N3 0.3470(3) 0.11210(10) 0.5282(3) 0.0601(9) Uani d . . . 1 . .
N N4 0.1985(4) 0.08011(10) 0.4529(3) 0.0695(10) Uani d . . . 1 . .
C C1 0.0736(3) 0.26287(13) 0.6884(3) 0.0561(10) Uani d . . . 1 . .
H H1A 0.040449 0.246093 0.735017 0.067000 Uiso calc U . R 1 . .
C C2 0.1347(3) 0.19832(10) 0.1513(2) 0.0404(8) Uani d . . . 1 . .
C C3 0.1338(3) 0.10107(11) 0.0868(3) 0.0473(9) Uani d . . . 1 . .
H H3 0.057350 0.109316 0.054003 0.057000 Uiso calc U . R 1 . .
C C4 0.1287(3) 0.24720(11) 0.6069(3) 0.0420(8) Uani d . . . 1 . .
C C5 0.0671(4) 0.30195(13) 0.7018(3) 0.0619(11) Uani d . . . 1 . .
H H5 0.028047 0.311937 0.756718 0.074000 Uiso calc U . R 1 . .
C C6 0.1162(3) 0.32698(12) 0.6368(3) 0.0556(10) Uani d . . . 1 . .
H H6 0.111291 0.354088 0.646549 0.067000 Uiso calc U . R 1 . .
C C7 0.1728(3) 0.31213(11) 0.5570(3) 0.0497(9) Uani d . . . 1 . .
H H7 0.207845 0.329128 0.512134 0.060000 Uiso calc U . R 1 . .
C C8 0.1786(3) 0.27280(11) 0.5422(3) 0.0442(8) Uani d . . . 1 . .
H H8 0.217446 0.263007 0.486952 0.053000 Uiso calc U . R 1 . .
C C9 0.2236(4) 0.19966(12) 0.0899(3) 0.0599(11) Uani d . . . 1 . .
H H9 0.278176 0.178870 0.091932 0.072000 Uiso calc U . R 1 . .
C C10 0.2340(5) 0.23116(14) 0.0251(4) 0.0795(14) Uani d . . . 1 . .
H H10 0.296652 0.232008 -0.016025 0.095000 Uiso calc U . R 1 . .
C C11 0.1552(5) 0.26107(13) 0.0194(4) 0.0712(13) Uani d . . . 1 . .
H H11 0.160991 0.282128 -0.027370 0.085000 Uiso calc U . R 1 . .
C C12 0.0692(5) 0.26035(14) 0.0810(4) 0.0802(15) Uani d . . . 1 . .
H H12 0.015831 0.281440 0.079677 0.096000 Uiso calc U . R 1 . .
C C13 0.0588(4) 0.22928(13) 0.1453(3) 0.0683(12) Uani d . . . 1 . .
H H13 -0.003157 0.229104 0.187267 0.082000 Uiso calc U . R 1 . .
C C14 0.2377(3) 0.17994(11) 0.7073(3) 0.0458(9) Uani d . . . 1 . .
C C15 0.3259(3) 0.20457(12) 0.7561(3) 0.0516(9) Uani d . . . 1 . .
H H15 0.327006 0.230791 0.734380 0.062000 Uiso calc U . R 1 . .
C C16 0.4125(4) 0.19091(14) 0.8364(3) 0.0686(12) Uani d . . . 1 . .
H H16 0.473702 0.207644 0.868720 0.082000 Uiso calc U . R 1 . .
C C17 0.4097(4) 0.15317(16) 0.8692(3) 0.0759(13) Uani d . . . 1 . .
H H17 0.469127 0.143826 0.924049 0.091000 Uiso calc U . R 1 . .
C C18 0.3213(4) 0.12894(14) 0.8231(3) 0.0728(13) Uani d . . . 1 . .
H H18 0.318685 0.103062 0.847315 0.087000 Uiso calc U . R 1 . .
C C19 0.2364(4) 0.14191(13) 0.7418(3) 0.0601(11) Uani d . . . 1 . .
H H19 0.176564 0.124770 0.709183 0.072000 Uiso calc U . R 1 . .
C C20 -0.0094(3) 0.17682(13) 0.6014(3) 0.0547(10) Uani d . . . 1 . .
H H20A -0.004074 0.149551 0.625031 0.066000 Uiso calc U . R 1 . .
H H20B -0.043894 0.192181 0.654702 0.066000 Uiso calc U . R 1 . .
C C21 -0.0859(3) 0.18013(14) 0.4929(3) 0.0623(12) Uani d . . . 1 . .
H H21A -0.166789 0.170550 0.496924 0.075000 Uiso calc U . R 1 . .
H H21B -0.091933 0.207526 0.470627 0.075000 Uiso calc U . R 1 . .
C C22 -0.1011(3) 0.16414(14) 0.3050(3) 0.0607(12) Uani d . . . 1 . .
H H22A -0.109535 0.192318 0.293365 0.073000 Uiso calc U . R 1 . .
H H22B -0.181548 0.153082 0.301492 0.073000 Uiso calc U . R 1 . .
C C23 -0.0420(3) 0.14662(13) 0.2169(3) 0.0529(10) Uani d . . . 1 . .
H H23A -0.079292 0.157023 0.147018 0.063000 Uiso calc U . R 1 . .
H H23B -0.052946 0.118270 0.215703 0.063000 Uiso calc U . R 1 . .
C C24 0.2986(3) 0.19356(10) 0.4001(2) 0.0410(8) Uani d . . . 1 . .
C C25 0.2356(4) 0.11717(11) 0.4725(3) 0.0490(9) Uani d . . . 1 . .
C C26 0.3756(6) 0.07366(16) 0.5415(5) 0.0980(18) Uani d . . . 1 . .
H H26 0.447616 0.063340 0.578287 0.118000 Uiso calc U . R 1 . .
C C27 0.2836(6) 0.05379(15) 0.4933(5) 0.102(2) Uani d . . . 1 . .
H H27 0.277543 0.026496 0.487762 0.123000 Uiso calc U . R 1 . .
C C28 0.1882(3) 0.11880(10) 0.1796(3) 0.0410(8) Uani d . . . 1 . .
C C29 0.1900(4) 0.07158(11) 0.0423(3) 0.0568(10) Uani d . . . 1 . .
H H29 0.151988 0.059578 -0.021229 0.068000 Uiso calc U . R 1 . .
C C30 0.2999(4) 0.05932(12) 0.0881(3) 0.0633(11) Uani d . . . 1 . .
H H30 0.337488 0.038676 0.057223 0.076000 Uiso calc U . R 1 . .
C C31 0.3564(4) 0.07705(12) 0.1797(3) 0.0634(11) Uani d . . . 1 . .
H H31 0.433328 0.068857 0.211390 0.076000 Uiso calc U . R 1 . .
C C32 0.3006(3) 0.10670(11) 0.2250(3) 0.0516(9) Uani d . . . 1 . .
H H32 0.339493 0.118915 0.287832 0.062000 Uiso calc U . R 1 . .
C C33 0.4311(4) 0.14194(13) 0.5693(3) 0.0619(11) Uani d . . . 1 . .
H H33A 0.477867 0.133240 0.636416 0.093000 Uiso calc U . R 1 . .
H H33B 0.388112 0.165552 0.581867 0.093000 Uiso calc U . R 1 . .
H H33C 0.484165 0.147175 0.517357 0.093000 Uiso calc U . R 1 . .
C C34 0.0850(5) 0.06781(14) 0.3932(4) 0.0932(18) Uani d . . . 1 . .
H H34A 0.095946 0.043873 0.354858 0.140000 Uiso calc U . R 1 . .
H H34B 0.054215 0.087953 0.342157 0.140000 Uiso calc U . R 1 . .
H H34C 0.028481 0.063340 0.442638 0.140000 Uiso calc U . R 1 . .
C C35 0.2847(3) 0.42430(11) 0.0961(3) 0.0496(9) Uani d . . . 1 . .
C C36 0.3202(5) 0.45189(14) 0.0307(4) 0.0874(17) Uani d . . . 1 . .
H H36 0.370193 0.472019 0.062344 0.105000 Uiso calc U . R 1 . .
C C37 0.2872(6) 0.45214(17) -0.0793(4) 0.0996(19) Uani d . . . 1 . .
H H37 0.315309 0.472246 -0.119639 0.120000 Uiso calc U . R 1 . .
C C38 0.2170(4) 0.42486(14) -0.1299(3) 0.0682(12) Uani d . . . 1 . .
H H38 0.191666 0.425777 -0.204703 0.082000 Uiso calc U . R 1 . .
C C39 0.1837(5) 0.39580(19) -0.0694(4) 0.102(2) Uani d . . . 1 . .
H H39 0.135659 0.375429 -0.102397 0.123000 Uiso calc U . R 1 . .
C C40 0.2191(5) 0.39552(17) 0.0407(4) 0.0888(17) Uani d . . . 1 . .
H H40 0.196420 0.374122 0.079702 0.107000 Uiso calc U . R 1 . .
C C41 0.4311(3) 0.45459(11) 0.2619(3) 0.0468(9) Uani d . . . 1 . .
C C42 0.5376(3) 0.44794(11) 0.2224(3) 0.0517(9) Uani d . . . 1 . .
H H42 0.540103 0.427687 0.172420 0.062000 Uiso calc U . R 1 . .
C C43 0.6392(4) 0.46970(12) 0.2533(3) 0.0567(10) Uani d . . . 1 . .
H H43 0.709834 0.463727 0.225866 0.068000 Uiso calc U . R 1 . .
C C44 0.6379(4) 0.50001(12) 0.3236(3) 0.0572(10) Uani d . . . 1 . .
H H44 0.706836 0.515258 0.344371 0.069000 Uiso calc U . R 1 . .
C C45 0.5349(4) 0.50766(12) 0.3631(3) 0.0610(11) Uani d . . . 1 . .
H H45 0.532243 0.528414 0.411497 0.073000 Uiso calc U . R 1 . .
C C46 0.4344(4) 0.48517(12) 0.3324(3) 0.0563(10) Uani d . . . 1 . .
H H46 0.364629 0.491090 0.361218 0.068000 Uiso calc U . R 1 . .
C C47 0.3447(3) 0.38264(11) 0.2786(3) 0.0441(8) Uani d . . . 1 . .
C C48 0.2585(4) 0.35328(12) 0.2693(3) 0.0597(11) Uani d . . . 1 . .
H H48 0.180722 0.359277 0.234729 0.072000 Uiso calc U . R 1 . .
C C49 0.2805(4) 0.31640(12) 0.3073(3) 0.0583(10) Uani d . . . 1 . .
H H49 0.219702 0.297450 0.295733 0.070000 Uiso calc U . R 1 . .
C C50 0.3892(4) 0.30698(12) 0.3615(3) 0.0535(10) Uani d . . . 1 . .
H H50 0.404886 0.281570 0.388156 0.064000 Uiso calc U . R 1 . .
C C51 0.4756(4) 0.33468(12) 0.3770(3) 0.0562(10) Uani d . . . 1 . .
H H51 0.551342 0.328682 0.415918 0.067000 Uiso calc U . R 1 . .
C C52 0.4528(3) 0.37172(11) 0.3357(3) 0.0475(9) Uani d . . . 1 . .
H H52 0.514550 0.390348 0.347458 0.057000 Uiso calc U . R 1 . .
C C53 0.1996(3) 0.44341(11) 0.2748(3) 0.0533(10) Uani d . . . 1 . .
C C54 0.1783(4) 0.43405(14) 0.3774(4) 0.0732(13) Uani d . . . 1 . .
H H54 0.231627 0.417109 0.419802 0.088000 Uiso calc U . R 1 . .
C C55 0.0814(5) 0.44871(15) 0.4199(4) 0.0837(15) Uani d . . . 1 . .
H H55 0.070496 0.441968 0.490152 0.100000 Uiso calc U . R 1 . .
C C56 0.0028(4) 0.47259(15) 0.3605(5) 0.0784(15) Uani d . . . 1 . .
H H56 -0.064130 0.482053 0.388407 0.094000 Uiso calc U . R 1 . .
C C57 0.0205(4) 0.48297(14) 0.2602(4) 0.0740(14) Uani d . . . 1 . .
H H57 -0.033726 0.499951 0.218901 0.089000 Uiso calc U . R 1 . .
C C58 0.1192(4) 0.46852(12) 0.2178(4) 0.0620(11) Uani d . . . 1 . .
H H58 0.130627 0.476253 0.148381 0.074000 Uiso calc U . R 1 . .
B B1 0.3163(4) 0.42612(13) 0.2277(3) 0.0489(10) Uani d . . . 1 . .
H H1 0.103(3) 0.2114(10) 0.379(3) 0.053(10) Uiso d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C24 . 1.819(4) ?
Ru1 C25 . 2.168(4) ?
Ru1 N2 . 2.224(3) ?
Ru1 P2 . 2.2885(9) ?
Ru1 P1 . 2.3450(9) ?
P1 C4 . 1.821(4) ?
P1 C14 . 1.825(4) ?
P1 C20 . 1.837(4) ?
P2 C28 . 1.814(4) ?
P2 C2 . 1.816(4) ?
P2 C23 . 1.849(4) ?
O1 C24 . 1.158(4) ?
N2 C22 . 1.490(5) ?
N2 C21 . 1.497(5) ?
N3 C25 . 1.367(5) ?
N3 C26 . 1.375(6) ?
N3 C33 . 1.451(5) ?
N4 C25 . 1.363(5) ?
N4 C27 . 1.371(6) ?
N4 C34 . 1.459(6) ?
C1 C5 . 1.368(6) ?
C1 C4 . 1.402(5) ?
C2 C13 . 1.373(5) ?
C2 C9 . 1.375(5) ?
C3 C29 . 1.375(5) ?
C3 C28 . 1.387(5) ?
C4 C8 . 1.390(5) ?
C5 C6 . 1.376(6) ?
C6 C7 . 1.384(5) ?
C7 C8 . 1.379(5) ?
C9 C10 . 1.383(6) ?
C10 C11 . 1.366(6) ?
C11 C12 . 1.347(7) ?
C12 C13 . 1.368(6) ?
C14 C19 . 1.389(5) ?
C14 C15 . 1.390(5) ?
C15 C16 . 1.388(6) ?
C16 C17 . 1.374(7) ?
C17 C18 . 1.371(6) ?
C18 C19 . 1.376(6) ?
C20 C21 . 1.516(5) ?
C22 C23 . 1.521(5) ?
C26 C27 . 1.323(8) ?
C28 C32 . 1.386(5) ?
C29 C30 . 1.366(6) ?
C30 C31 . 1.383(6) ?
C31 C32 . 1.381(5) ?
C35 C36 . 1.369(6) ?
C35 C40 . 1.373(6) ?
C35 B1 . 1.656(6) ?
C36 C37 . 1.389(7) ?
C37 C38 . 1.337(7) ?
C38 C39 . 1.357(7) ?
C39 C40 . 1.393(6) ?
C41 C46 . 1.384(5) ?
C41 C42 . 1.405(5) ?
C41 B1 . 1.644(6) ?
C42 C43 . 1.387(6) ?
C43 C44 . 1.381(6) ?
C44 C45 . 1.375(5) ?
C45 C46 . 1.391(6) ?
C47 C52 . 1.383(5) ?
C47 C48 . 1.407(5) ?
C47 B1 . 1.651(6) ?
C48 C49 . 1.375(6) ?
C49 C50 . 1.362(6) ?
C50 C51 . 1.368(6) ?
C51 C52 . 1.395(5) ?
C53 C58 . 1.384(6) ?
C53 C54 . 1.402(6) ?
C53 B1 . 1.656(5) ?
C54 C55 . 1.400(6) ?
C55 C56 . 1.359(7) ?
C56 C57 . 1.369(7) ?
C57 C58 . 1.414(6) ?

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
C24 Ru1 C25 . . 94.10(15) ?
C24 Ru1 N2 . . 166.26(14) ?
C25 Ru1 N2 . . 98.76(14) ?
C24 Ru1 P2 . . 90.22(10) ?
C25 Ru1 P2 . . 98.03(9) ?
N2 Ru1 P2 . . 83.22(8) ?
C24 Ru1 P1 . . 100.77(10) ?
C25 Ru1 P1 . . 95.70(9) ?
N2 Ru1 P1 . . 82.83(8) ?
P2 Ru1 P1 . . 161.74(3) ?
C4 P1 C14 . . 102.70(16) ?
C4 P1 C20 . . 104.79(18) ?
C14 P1 C20 . . 106.28(17) ?
C4 P1 Ru1 . . 118.48(11) ?
C14 P1 Ru1 . . 122.03(12) ?
C20 P1 Ru1 . . 100.78(12) ?
C28 P2 C2 . . 102.61(15) ?
C28 P2 C23 . . 105.08(17) ?
C2 P2 C23 . . 105.40(17) ?
C28 P2 Ru1 . . 122.93(11) ?
C2 P2 Ru1 . . 115.42(11) ?
C23 P2 Ru1 . . 103.83(11) ?
C22 N2 C21 . . 108.9(3) ?
C22 N2 Ru1 . . 110.9(2) ?
C21 N2 Ru1 . . 110.7(2) ?
C25 N3 C26 . . 111.8(4) ?
C25 N3 C33 . . 127.2(3) ?
C26 N3 C33 . . 121.0(4) ?
C25 N4 C27 . . 112.1(4) ?
C25 N4 C34 . . 126.5(4) ?
C27 N4 C34 . . 121.3(4) ?
C5 C1 C4 . . 121.0(4) ?
C13 C2 C9 . . 117.2(4) ?
C13 C2 P2 . . 120.3(3) ?
C9 C2 P2 . . 122.4(3) ?
C29 C3 C28 . . 120.2(4) ?
C8 C4 C1 . . 117.5(3) ?
C8 C4 P1 . . 120.8(3) ?
C1 C4 P1 . . 121.6(3) ?
C1 C5 C6 . . 120.9(4) ?
C5 C6 C7 . . 119.1(4) ?
C8 C7 C6 . . 120.3(4) ?
C7 C8 C4 . . 121.2(3) ?
C2 C9 C10 . . 120.3(4) ?
C11 C10 C9 . . 120.8(4) ?
C12 C11 C10 . . 119.3(4) ?
C11 C12 C13 . . 120.1(4) ?
C12 C13 C2 . . 122.3(4) ?
C19 C14 C15 . . 118.9(4) ?
C19 C14 P1 . . 120.2(3) ?
C15 C14 P1 . . 120.3(3) ?
C16 C15 C14 . . 120.1(4) ?
C17 C16 C15 . . 120.0(4) ?
C18 C17 C16 . . 120.2(4) ?
C17 C18 C19 . . 120.4(4) ?
C18 C19 C14 . . 120.4(4) ?
C21 C20 P1 . . 107.1(2) ?
N2 C21 C20 . . 109.8(3) ?
N2 C22 C23 . . 112.5(3) ?
C22 C23 P2 . . 109.7(2) ?
O1 C24 Ru1 . . 174.5(3) ?
N4 C25 N3 . . 102.1(3) ?
N4 C25 Ru1 . . 132.0(3) ?
N3 C25 Ru1 . . 125.5(3) ?
C27 C26 N3 . . 106.9(5) ?
C26 C27 N4 . . 106.9(5) ?
C32 C28 C3 . . 118.8(3) ?
C32 C28 P2 . . 119.6(3) ?
C3 C28 P2 . . 121.6(3) ?
C30 C29 C3 . . 120.8(4) ?
C29 C30 C31 . . 119.8(4) ?
C32 C31 C30 . . 119.7(4) ?
C31 C32 C28 . . 120.6(4) ?
C36 C35 C40 . . 112.6(4) ?
C36 C35 B1 . . 123.2(4) ?
C40 C35 B1 . . 124.1(4) ?
C35 C36 C37 . . 123.8(5) ?
C38 C37 C36 . . 121.8(5) ?
C37 C38 C39 . . 116.9(4) ?
C38 C39 C40 . . 120.7(5) ?
C35 C40 C39 . . 124.0(5) ?
C46 C41 C42 . . 114.8(4) ?
C46 C41 B1 . . 124.8(3) ?
C42 C41 B1 . . 120.4(3) ?
C43 C42 C41 . . 122.8(4) ?
C44 C43 C42 . . 120.2(4) ?
C45 C44 C43 . . 118.6(4) ?
C44 C45 C46 . . 120.3(4) ?
C41 C46 C45 . . 123.2(4) ?
C52 C47 C48 . . 113.6(4) ?
C52 C47 B1 . . 124.0(3) ?
C48 C47 B1 . . 122.3(3) ?
C49 C48 C47 . . 123.7(4) ?
C50 C49 C48 . . 120.1(4) ?
C49 C50 C51 . . 118.9(4) ?
C50 C51 C52 . . 120.3(4) ?
C47 C52 C51 . . 123.2(4) ?
C58 C53 C54 . . 115.8(4) ?
C58 C53 B1 . . 122.9(4) ?
C54 C53 B1 . . 121.3(4) ?
C55 C54 C53 . . 122.5(5) ?
C56 C55 C54 . . 120.0(5) ?
C55 C56 C57 . . 119.8(4) ?
C56 C57 C58 . . 120.3(5) ?
C53 C58 C57 . . 121.7(4) ?
C41 B1 C47 . . 110.1(3) ?
C41 B1 C53 . . 109.9(3) ?
C47 B1 C53 . . 108.0(3) ?
C41 B1 C35 . . 109.2(3) ?
C47 B1 C35 . . 111.0(3) ?
C53 B1 C35 . . 108.5(3) ?

