# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jk337
_database_code_depnum_ccdc_archive 'CCDC 2009670'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H42 Cl2 N4 O2 P2 Ru, 1.5(C6 H6)'
_chemical_formula_sum            'C39 H51 Cl2 N4 O2 P2 Ru'
_exptl_crystal_recrystallization_method 
'from a concentrated benzene solution at -20 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         841.74

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   14.65544(11)
_cell_length_b                   16.40142(13)
_cell_length_c                   16.48977(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.6750(7)
_cell_angle_gamma                90
_cell_volume                     3950.46(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    117037
_cell_measurement_theta_min      2.3110
_cell_measurement_theta_max      32.5250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            237734
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         32.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13567
_reflns_number_gt                12713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+2.3325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13567
_refine_ls_number_parameters     488
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58960(2) 0.39595(2) 0.75599(2) 0.00770(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68892(2) 0.47176(2) 0.67193(2) 0.01226(4) Uani 1 1 d . . . . .
Cl2 Cl 0.47785(2) 0.33675(2) 0.84026(2) 0.01138(4) Uani 1 1 d . . . . .
P1 P 0.69599(2) 0.35882(2) 0.85833(2) 0.00980(4) Uani 1 1 d . . . . .
P2 P 0.58668(2) 0.29253(2) 0.66259(2) 0.01035(4) Uani 1 1 d . . . . .
O1 O 0.50396(5) 0.67427(5) 0.62046(4) 0.01687(14) Uani 1 1 d . . . . .
O2 O 0.32015(5) 0.56085(5) 0.86611(4) 0.01869(14) Uani 1 1 d . . . . .
N11 N 0.58989(5) 0.50571(5) 0.83586(5) 0.00953(13) Uani 1 1 d . . . . .
N12 N 0.55039(6) 0.59688(5) 0.73012(5) 0.01085(13) Uani 1 1 d D . . . .
H12 H 0.5746(10) 0.5631(9) 0.6991(9) 0.023(4) Uiso 1 1 d D . . . .
N21 N 0.47099(5) 0.43283(5) 0.66788(4) 0.00965(13) Uani 1 1 d . . . . .
N22 N 0.38844(5) 0.49730(5) 0.76495(5) 0.01088(13) Uani 1 1 d D . . . .
H22 H 0.4196(10) 0.4677(9) 0.7997(8) 0.021(3) Uiso 1 1 d D . . . .
C11 C 0.65163(6) 0.41430(6) 0.94386(5) 0.01166(15) Uani 1 1 d . . . . .
H11A H 0.604025 0.381016 0.967440 0.014 Uiso 1 1 calc R U . . .
H11B H 0.701909 0.423341 0.986745 0.014 Uiso 1 1 calc R U . . .
C12 C 0.61163(6) 0.49477(6) 0.91664(5) 0.01045(15) Uani 1 1 d . . . . .
C13 C 0.59683(6) 0.55483(6) 0.97455(5) 0.01213(15) Uani 1 1 d . . . . .
H13 H 0.614594 0.545633 1.030499 0.015 Uiso 1 1 calc R U . . .
C14 C 0.55617(6) 0.62752(6) 0.94954(6) 0.01245(16) Uani 1 1 d . . . . .
H14 H 0.541687 0.667237 0.988412 0.015 Uiso 1 1 calc R U . . .
C15 C 0.53655(6) 0.64207(5) 0.86641(5) 0.01097(15) Uani 1 1 d . . . . .
C16 C 0.49413(7) 0.71488(6) 0.83289(6) 0.01417(16) Uani 1 1 d . . . . .
H16 H 0.475872 0.756120 0.868644 0.017 Uiso 1 1 calc R U . . .
C17 C 0.47957(7) 0.72610(6) 0.75173(6) 0.01474(17) Uani 1 1 d . . . . .
H17 H 0.448727 0.773751 0.731441 0.018 Uiso 1 1 calc R U . . .
C18 C 0.51050(6) 0.66615(6) 0.69493(6) 0.01182(15) Uani 1 1 d . . . . .
C19 C 0.55994(6) 0.58110(5) 0.81189(5) 0.00976(14) Uani 1 1 d . . . . .
C21 C 0.54600(6) 0.34902(6) 0.57037(5) 0.01216(15) Uani 1 1 d . . . . .
H21A H 0.597963 0.378017 0.548574 0.015 Uiso 1 1 calc R U . . .
H21B H 0.520480 0.310375 0.528322 0.015 Uiso 1 1 calc R U . . .
C22 C 0.47388(6) 0.40926(5) 0.58927(5) 0.01041(15) Uani 1 1 d . . . . .
C23 C 0.41148(6) 0.43724(6) 0.52649(5) 0.01245(16) Uani 1 1 d . . . . .
H23 H 0.415182 0.418536 0.472328 0.015 Uiso 1 1 calc R U . . .
C24 C 0.34466(6) 0.49219(6) 0.54410(6) 0.01292(16) Uani 1 1 d . . . . .
H24 H 0.303980 0.513985 0.501773 0.016 Uiso 1 1 calc R U . . .
C25 C 0.33742(6) 0.51545(6) 0.62475(5) 0.01146(15) Uani 1 1 d . . . . .
C26 C 0.27094(7) 0.57230(6) 0.65020(6) 0.01560(17) Uani 1 1 d . . . . .
H26 H 0.229647 0.597427 0.610375 0.019 Uiso 1 1 calc R U . . .
C27 C 0.26582(7) 0.59081(6) 0.72938(6) 0.01660(18) Uani 1 1 d . . . . .
H27 H 0.223236 0.630762 0.744091 0.020 Uiso 1 1 calc R U . . .
C28 C 0.32460(6) 0.55049(6) 0.79272(6) 0.01283(16) Uani 1 1 d . . . . .
C29 C 0.39954(6) 0.48105(5) 0.68481(5) 0.00980(14) Uani 1 1 d . . . . .
C31 C 0.81798(6) 0.39196(6) 0.86297(6) 0.01530(17) Uani 1 1 d . . . . .
H31 H 0.845170 0.369056 0.814157 0.018 Uiso 1 1 calc R U . . .
C32 C 0.87784(7) 0.36351(7) 0.93873(7) 0.0227(2) Uani 1 1 d . . . . .
H32A H 0.850655 0.382094 0.987852 0.034 Uiso 1 1 calc R U . . .
H32B H 0.939459 0.386473 0.937611 0.034 Uiso 1 1 calc R U . . .
H32C H 0.881519 0.303848 0.938958 0.034 Uiso 1 1 calc R U . . .
C33 C 0.82287(7) 0.48546(7) 0.85722(7) 0.02011(19) Uani 1 1 d . . . . .
H33A H 0.784925 0.504027 0.809073 0.030 Uiso 1 1 calc R U . . .
H33B H 0.886470 0.502210 0.852825 0.030 Uiso 1 1 calc R U . . .
H33C H 0.800344 0.509711 0.906108 0.030 Uiso 1 1 calc R U . . .
C41 C 0.69347(7) 0.25070(6) 0.89197(6) 0.01419(16) Uani 1 1 d . . . . .
H41 H 0.630823 0.230465 0.873541 0.017 Uiso 1 1 calc R U . . .
C42 C 0.70464(8) 0.23500(7) 0.98410(6) 0.0204(2) Uani 1 1 d . . . . .
H42A H 0.765463 0.253107 1.005966 0.031 Uiso 1 1 calc R U . . .
H42B H 0.697911 0.176570 0.994534 0.031 Uiso 1 1 calc R U . . .
H42C H 0.657668 0.265298 1.010576 0.031 Uiso 1 1 calc R U . . .
C43 C 0.75959(8) 0.19729(7) 0.84777(7) 0.0218(2) Uani 1 1 d . . . . .
H43A H 0.756189 0.212320 0.790084 0.033 Uiso 1 1 calc R U . . .
H43B H 0.742642 0.139834 0.852951 0.033 Uiso 1 1 calc R U . . .
H43C H 0.822189 0.205578 0.872039 0.033 Uiso 1 1 calc R U . . .
C51 C 0.68864(7) 0.23841(6) 0.62821(6) 0.01651(17) Uani 1 1 d . . . . .
H51 H 0.701653 0.191566 0.666228 0.020 Uiso 1 1 calc R U . . .
C52 C 0.77444(8) 0.29172(7) 0.63323(8) 0.0241(2) Uani 1 1 d . . . . .
H52A H 0.765601 0.336939 0.594541 0.036 Uiso 1 1 calc R U . . .
H52B H 0.827077 0.258945 0.619854 0.036 Uiso 1 1 calc R U . . .
H52C H 0.785653 0.313451 0.688499 0.036 Uiso 1 1 calc R U . . .
C53 C 0.67363(8) 0.20259(8) 0.54204(7) 0.0249(2) Uani 1 1 d . . . . .
H53A H 0.619515 0.167282 0.538619 0.037 Uiso 1 1 calc R U . . .
H53B H 0.727445 0.170663 0.530093 0.037 Uiso 1 1 calc R U . . .
H53C H 0.664371 0.247002 0.502466 0.037 Uiso 1 1 calc R U . . .
C61 C 0.50413(7) 0.20661(6) 0.66290(6) 0.01591(17) Uani 1 1 d . . . . .
H61 H 0.513427 0.172356 0.614083 0.019 Uiso 1 1 calc R U . . .
C62 C 0.40422(7) 0.23454(7) 0.65505(6) 0.01948(19) Uani 1 1 d . . . . .
H62A H 0.391397 0.265763 0.703497 0.029 Uiso 1 1 calc R U . . .
H62B H 0.363964 0.186783 0.649962 0.029 Uiso 1 1 calc R U . . .
H62C H 0.393282 0.268954 0.606650 0.029 Uiso 1 1 calc R U . . .
C63 C 0.52263(8) 0.15179(6) 0.73785(7) 0.0210(2) Uani 1 1 d . . . . .
H63A H 0.586592 0.133777 0.741645 0.032 Uiso 1 1 calc R U . . .
H63B H 0.482219 0.104133 0.732824 0.032 Uiso 1 1 calc R U . . .
H63C H 0.510881 0.182435 0.786942 0.032 Uiso 1 1 calc R U . . .
C71 C 0.22752(8) 0.36003(8) 0.78493(8) 0.0279(2) Uani 1 1 d D . . . .
H71 H 0.281884 0.331579 0.802995 0.033 Uiso 1 1 calc R U . . .
C72 C 0.19876(8) 0.36244(8) 0.70254(8) 0.0254(2) Uani 1 1 d D . . . .
H72 H 0.233758 0.336022 0.664241 0.030 Uiso 1 1 calc R U . . .
C73 C 0.11924(8) 0.40327(7) 0.67626(7) 0.0226(2) Uani 1 1 d D . . . .
H73 H 0.100091 0.405479 0.619864 0.027 Uiso 1 1 calc R U . . .
C74 C 0.06727(9) 0.44109(7) 0.73228(8) 0.0242(2) Uani 1 1 d D . . . .
H74 H 0.011791 0.467872 0.714329 0.029 Uiso 1 1 calc R U . . .
C75 C 0.09656(9) 0.43967(7) 0.81451(8) 0.0257(2) Uani 1 1 d D . . . .
H75 H 0.061737 0.466379 0.852753 0.031 Uiso 1 1 calc R U . . .
C76 C 0.17680(9) 0.39919(8) 0.84080(7) 0.0267(2) Uani 1 1 d D . . . .
H76 H 0.196965 0.398304 0.897023 0.032 Uiso 1 1 calc R U . . .
C81 C -0.0701(5) 0.4981(5) 0.5452(5) 0.0265(16) Uiso 0.25 1 d D U P A -1
H81 H -0.119598 0.490563 0.578221 0.032 Uiso 0.25 1 calc R U P A -1
C82 C -0.0431(5) 0.4347(4) 0.4919(4) 0.0233(11) Uiso 0.25 1 d D U P A -1
H82 H -0.074690 0.384181 0.485958 0.028 Uiso 0.25 1 calc R U P A -1
C83 C 0.0318(5) 0.4526(4) 0.4502(4) 0.0208(11) Uiso 0.25 1 d D U P A -1
H83 H 0.051831 0.411363 0.415229 0.025 Uiso 0.25 1 calc R U P A -1
C84 C 0.0813(3) 0.5250(4) 0.4541(3) 0.0164(9) Uiso 0.25 1 d D U P A -1
H84 H 0.133457 0.531629 0.424144 0.020 Uiso 0.25 1 calc R U P A -1
C85 C 0.0535(5) 0.5851(5) 0.5011(5) 0.0348(15) Uiso 0.25 1 d D U P A -1
H85 H 0.084123 0.636207 0.503151 0.042 Uiso 0.25 1 calc R U P A -1
C86 C -0.0204(5) 0.5720(4) 0.5468(3) 0.0201(10) Uiso 0.25 1 d D U P A -1
H86 H -0.038511 0.614782 0.580875 0.024 Uiso 0.25 1 calc R U P A -1
C91 C -0.0647(5) 0.5172(5) 0.5517(4) 0.0227(13) Uiso 0.25 1 d D U P B -2
H91 H -0.109181 0.535701 0.586245 0.027 Uiso 0.25 1 calc R U P B -2
C92 C -0.0692(4) 0.4386(4) 0.5170(4) 0.0215(10) Uiso 0.25 1 d D U P B -2
H92 H -0.116495 0.403412 0.531885 0.026 Uiso 0.25 1 calc R U P B -2
C93 C -0.0116(5) 0.4098(5) 0.4646(4) 0.0348(16) Uiso 0.25 1 d D U P B -2
H93 H -0.018961 0.356023 0.443704 0.042 Uiso 0.25 1 calc R U P B -2
C94 C 0.0571(4) 0.4579(4) 0.4417(3) 0.0184(10) Uiso 0.25 1 d D U P B -2
H94 H 0.096948 0.439920 0.402682 0.022 Uiso 0.25 1 calc R U P B -2
C95 C 0.0669(4) 0.5351(4) 0.4777(4) 0.0233(11) Uiso 0.25 1 d D U P B -2
H95 H 0.116647 0.567745 0.463279 0.028 Uiso 0.25 1 calc R U P B -2
C96 C 0.0102(5) 0.5678(4) 0.5325(4) 0.0295(14) Uiso 0.25 1 d D U P B -2
H96 H 0.020363 0.620319 0.555791 0.035 Uiso 0.25 1 calc R U P B -2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N11 2.2303(8) . ?
Ru1 N21 2.2553(8) . ?
Ru1 P1 2.2849(2) . ?
Ru1 P2 2.2892(2) . ?
Ru1 Cl1 2.4321(2) . ?
Ru1 Cl2 2.4346(2) . ?
P1 C11 1.8411(9) . ?
P1 C41 1.8593(10) . ?
P1 C31 1.8642(10) . ?
P2 C21 1.8381(9) . ?
P2 C61 1.8576(10) . ?
P2 C51 1.8655(10) . ?
O1 C18 1.2311(11) . ?
O2 C28 1.2291(11) . ?
N11 C12 1.3560(11) . ?
N11 C19 1.3599(11) . ?
N12 C19 1.3690(11) . ?
N12 C18 1.3836(12) . ?
N12 H12 0.851(13) . ?
N21 C22 1.3567(11) . ?
N21 C29 1.3592(11) . ?
N22 C29 1.3708(11) . ?
N22 C28 1.3843(12) . ?
N22 H22 0.854(13) . ?
C11 C12 1.4980(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4012(12) . ?
C13 C14 1.3807(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.3979(12) . ?
C14 H14 0.9500 . ?
C15 C19 1.4057(12) . ?
C15 C16 1.4359(13) . ?
C16 C17 1.3505(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.4555(13) . ?
C17 H17 0.9500 . ?
C21 C22 1.4980(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.4016(12) . ?
C23 C24 1.3791(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.3959(13) . ?
C24 H24 0.9500 . ?
C25 C29 1.4075(12) . ?
C25 C26 1.4357(13) . ?
C26 C27 1.3485(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.4572(13) . ?
C27 H27 0.9500 . ?
C31 C33 1.5386(15) . ?
C31 C32 1.5393(14) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C43 1.5339(14) . ?
C41 C42 1.5365(14) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C52 1.5282(16) . ?
C51 C53 1.5367(15) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.5296(15) . ?
C61 C63 1.5345(14) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 C76 1.3875(19) . ?
C71 C72 1.3900(18) . ?
C71 H71 0.9500 . ?
C72 C73 1.3827(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.3902(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.3887(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.3887(18) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.414(7) . ?
C81 C82 1.438(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.374(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.390(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.338(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.409(7) . ?
C91 C96 1.432(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.342(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.357(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.401(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.385(7) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ru1 N21 97.37(3) . . ?
N11 Ru1 P1 79.09(2) . . ?
N21 Ru1 P1 172.29(2) . . ?
N11 Ru1 P2 173.93(2) . . ?
N21 Ru1 P2 78.12(2) . . ?
P1 Ru1 P2 105.877(9) . . ?
N11 Ru1 Cl1 87.22(2) . . ?
N21 Ru1 Cl1 87.79(2) . . ?
P1 Ru1 Cl1 98.807(8) . . ?
P2 Ru1 Cl1 88.545(8) . . ?
N11 Ru1 Cl2 87.36(2) . . ?
N21 Ru1 Cl2 87.46(2) . . ?
P1 Ru1 Cl2 85.552(8) . . ?
P2 Ru1 Cl2 96.426(8) . . ?
Cl1 Ru1 Cl2 172.276(8) . . ?
C11 P1 C41 103.06(4) . . ?
C11 P1 C31 102.82(4) . . ?
C41 P1 C31 107.94(4) . . ?
C11 P1 Ru1 99.89(3) . . ?
C41 P1 Ru1 116.46(3) . . ?
C31 P1 Ru1 123.16(3) . . ?
C21 P2 C61 102.55(4) . . ?
C21 P2 C51 101.67(4) . . ?
C61 P2 C51 100.25(5) . . ?
C21 P2 Ru1 99.79(3) . . ?
C61 P2 Ru1 122.46(3) . . ?
C51 P2 Ru1 125.84(3) . . ?
C12 N11 C19 116.76(8) . . ?
C12 N11 Ru1 117.53(6) . . ?
C19 N11 Ru1 125.26(6) . . ?
C19 N12 C18 125.04(8) . . ?
C19 N12 H12 117.1(10) . . ?
C18 N12 H12 117.7(10) . . ?
C22 N21 C29 116.52(8) . . ?
C22 N21 Ru1 117.17(6) . . ?
C29 N21 Ru1 126.16(6) . . ?
C29 N22 C28 125.31(8) . . ?
C29 N22 H22 116.0(10) . . ?
C28 N22 H22 118.3(10) . . ?
C12 C11 P1 111.09(6) . . ?
C12 C11 H11A 109.4 . . ?
P1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 122.64(8) . . ?
N11 C12 C11 117.77(8) . . ?
C13 C12 C11 119.59(8) . . ?
C14 C13 C12 119.37(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.32(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C19 117.66(8) . . ?
C14 C15 C16 124.57(8) . . ?
C19 C15 C16 117.77(8) . . ?
C17 C16 C15 121.55(9) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.89(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
O1 C18 N12 120.20(8) . . ?
O1 C18 C17 124.46(9) . . ?
N12 C18 C17 115.34(8) . . ?
N11 C19 N12 117.57(8) . . ?
N11 C19 C15 123.42(8) . . ?
N12 C19 C15 119.00(8) . . ?
C22 C21 P2 110.31(6) . . ?
C22 C21 H21A 109.6 . . ?
P2 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
P2 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N21 C22 C23 122.90(8) . . ?
N21 C22 C21 117.66(8) . . ?
C23 C22 C21 119.42(8) . . ?
C24 C23 C22 119.35(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.32(8) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C29 117.76(8) . . ?
C24 C25 C26 124.20(8) . . ?
C29 C25 C26 118.05(8) . . ?
C27 C26 C25 121.45(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.04(9) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
O2 C28 N22 120.29(9) . . ?
O2 C28 C27 124.57(9) . . ?
N22 C28 C27 115.14(8) . . ?
N21 C29 N22 117.71(8) . . ?
N21 C29 C25 123.63(8) . . ?
N22 C29 C25 118.66(8) . . ?
C33 C31 C32 109.01(9) . . ?
C33 C31 P1 109.72(7) . . ?
C32 C31 P1 115.23(7) . . ?
C33 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
P1 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C41 C42 110.70(8) . . ?
C43 C41 P1 111.98(7) . . ?
C42 C41 P1 116.86(7) . . ?
C43 C41 H41 105.4 . . ?
C42 C41 H41 105.4 . . ?
P1 C41 H41 105.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C52 C51 C53 108.89(9) . . ?
C52 C51 P2 112.78(7) . . ?
C53 C51 P2 113.89(7) . . ?
C52 C51 H51 107.0 . . ?
C53 C51 H51 107.0 . . ?
P2 C51 H51 107.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C63 110.41(9) . . ?
C62 C61 P2 113.07(7) . . ?
C63 C61 P2 111.98(7) . . ?
C62 C61 H61 107.0 . . ?
C63 C61 H61 107.0 . . ?
P2 C61 H61 107.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C76 C71 C72 119.97(11) . . ?
C76 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.05(12) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.08(11) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 119.92(11) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 119.95(11) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C71 C76 C75 120.00(11) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C86 C81 C82 117.7(6) . . ?
C86 C81 H81 121.2 . . ?
C82 C81 H81 121.2 . . ?
C83 C82 C81 115.0(6) . . ?
C83 C82 H82 122.5 . . ?
C81 C82 H82 122.5 . . ?
C82 C83 C84 126.4(5) . . ?
C82 C83 H83 116.8 . . ?
C84 C83 H83 116.8 . . ?
C85 C84 C83 118.3(6) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C84 C85 C86 119.3(6) . . ?
C84 C85 H85 120.4 . . ?
C86 C85 H85 120.4 . . ?
C85 C86 C81 123.2(6) . . ?
C85 C86 H86 118.4 . . ?
C81 C86 H86 118.4 . . ?
C92 C91 C96 116.8(6) . . ?
C92 C91 H91 121.6 . . ?
C96 C91 H91 121.6 . . ?
C93 C92 C91 124.9(6) . . ?
C93 C92 H92 117.5 . . ?
C91 C92 H92 117.5 . . ?
C92 C93 C94 119.6(6) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C93 C94 C95 117.4(6) . . ?
C93 C94 H94 121.3 . . ?
C95 C94 H94 121.3 . . ?
C96 C95 C94 125.5(6) . . ?
C96 C95 H95 117.3 . . ?
C94 C95 H95 117.3 . . ?
C95 C96 C91 115.6(6) . . ?
C95 C96 H96 122.2 . . ?
C91 C96 H96 122.2 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 P1 C11 C12 -156.19(6) . . . . ?
C31 P1 C11 C12 91.65(7) . . . . ?
Ru1 P1 C11 C12 -35.88(7) . . . . ?
C19 N11 C12 C13 5.62(13) . . . . ?
Ru1 N11 C12 C13 -167.04(7) . . . . ?
C19 N11 C12 C11 -175.36(8) . . . . ?
Ru1 N11 C12 C11 11.98(10) . . . . ?
P1 C11 C12 N11 17.95(10) . . . . ?
P1 C11 C12 C13 -163.00(7) . . . . ?
N11 C12 C13 C14 1.88(14) . . . . ?
C11 C12 C13 C14 -177.12(8) . . . . ?
C12 C13 C14 C15 -4.53(14) . . . . ?
C13 C14 C15 C19 -0.24(13) . . . . ?
C13 C14 C15 C16 179.70(9) . . . . ?
C14 C15 C16 C17 177.97(10) . . . . ?
C19 C15 C16 C17 -2.09(14) . . . . ?
C15 C16 C17 C18 -2.98(15) . . . . ?
C19 N12 C18 O1 -179.00(9) . . . . ?
C19 N12 C18 C17 1.72(13) . . . . ?
C16 C17 C18 O1 -176.00(10) . . . . ?
C16 C17 C18 N12 3.24(14) . . . . ?
C12 N11 C19 N12 170.73(8) . . . . ?
Ru1 N11 C19 N12 -17.25(11) . . . . ?
C12 N11 C19 C15 -10.85(13) . . . . ?
Ru1 N11 C19 C15 161.18(7) . . . . ?
C18 N12 C19 N11 171.70(8) . . . . ?
C18 N12 C19 C15 -6.80(14) . . . . ?
C14 C15 C19 N11 8.30(13) . . . . ?
C16 C15 C19 N11 -171.64(8) . . . . ?
C14 C15 C19 N12 -173.30(8) . . . . ?
C16 C15 C19 N12 6.76(13) . . . . ?
C61 P2 C21 C22 87.10(7) . . . . ?
C51 P2 C21 C22 -169.48(7) . . . . ?
Ru1 P2 C21 C22 -39.52(7) . . . . ?
C29 N21 C22 C23 4.79(13) . . . . ?
Ru1 N21 C22 C23 -171.03(7) . . . . ?
C29 N21 C22 C21 -173.62(8) . . . . ?
Ru1 N21 C22 C21 10.55(10) . . . . ?
P2 C21 C22 N21 21.14(10) . . . . ?
P2 C21 C22 C23 -157.33(7) . . . . ?
N21 C22 C23 C24 1.08(14) . . . . ?
C21 C22 C23 C24 179.47(9) . . . . ?
C22 C23 C24 C25 -3.44(14) . . . . ?
C23 C24 C25 C29 -0.06(13) . . . . ?
C23 C24 C25 C26 179.74(9) . . . . ?
C24 C25 C26 C27 178.29(10) . . . . ?
C29 C25 C26 C27 -1.92(15) . . . . ?
C25 C26 C27 C28 -3.25(16) . . . . ?
C29 N22 C28 O2 -179.99(9) . . . . ?
C29 N22 C28 C27 0.21(14) . . . . ?
C26 C27 C28 O2 -175.67(10) . . . . ?
C26 C27 C28 N22 4.12(15) . . . . ?
C22 N21 C29 N22 171.95(8) . . . . ?
Ru1 N21 C29 N22 -12.65(11) . . . . ?
C22 N21 C29 C25 -8.64(13) . . . . ?
Ru1 N21 C29 C25 166.76(7) . . . . ?
C28 N22 C29 N21 174.15(8) . . . . ?
C28 N22 C29 C25 -5.29(14) . . . . ?
C24 C25 C29 N21 6.42(14) . . . . ?
C26 C25 C29 N21 -173.39(9) . . . . ?
C24 C25 C29 N22 -174.18(8) . . . . ?
C26 C25 C29 N22 6.01(13) . . . . ?
C11 P1 C31 C33 -57.06(8) . . . . ?
C41 P1 C31 C33 -165.55(7) . . . . ?
Ru1 P1 C31 C33 53.99(8) . . . . ?
C11 P1 C31 C32 66.41(9) . . . . ?
C41 P1 C31 C32 -42.09(9) . . . . ?
Ru1 P1 C31 C32 177.45(6) . . . . ?
C11 P1 C41 C43 -158.06(7) . . . . ?
C31 P1 C41 C43 -49.73(8) . . . . ?
Ru1 P1 C41 C43 93.73(7) . . . . ?
C11 P1 C41 C42 -28.88(9) . . . . ?
C31 P1 C41 C42 79.45(8) . . . . ?
Ru1 P1 C41 C42 -137.09(7) . . . . ?
C21 P2 C51 C52 82.87(8) . . . . ?
C61 P2 C51 C52 -171.89(8) . . . . ?
Ru1 P2 C51 C52 -28.44(9) . . . . ?
C21 P2 C51 C53 -41.89(9) . . . . ?
C61 P2 C51 C53 63.35(9) . . . . ?
Ru1 P2 C51 C53 -153.20(7) . . . . ?
C21 P2 C61 C62 -52.25(8) . . . . ?
C51 P2 C61 C62 -156.78(7) . . . . ?
Ru1 P2 C61 C62 58.12(8) . . . . ?
C21 P2 C61 C63 -177.75(7) . . . . ?
C51 P2 C61 C63 77.73(8) . . . . ?
Ru1 P2 C61 C63 -67.38(8) . . . . ?
C76 C71 C72 C73 -0.53(18) . . . . ?
C71 C72 C73 C74 -0.83(17) . . . . ?
C72 C73 C74 C75 1.70(17) . . . . ?
C73 C74 C75 C76 -1.20(18) . . . . ?
C72 C71 C76 C75 1.02(18) . . . . ?
C74 C75 C76 C71 -0.15(18) . . . . ?
C86 C81 C82 C83 2.5(9) . . . . ?
C81 C82 C83 C84 -1.1(9) . . . . ?
C82 C83 C84 C85 -1.7(9) . . . . ?
C83 C84 C85 C86 2.9(9) . . . . ?
C84 C85 C86 C81 -1.4(10) . . . . ?
C82 C81 C86 C85 -1.4(9) . . . . ?
C96 C91 C92 C93 -3.6(9) . . . . ?
C91 C92 C93 C94 0.0(10) . . . . ?
C92 C93 C94 C95 3.0(9) . . . . ?
C93 C94 C95 C96 -2.6(9) . . . . ?
C94 C95 C96 C91 -0.9(9) . . . . ?
C92 C91 C96 C95 3.7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 Cl1 0.851(13) 2.318(14) 3.0937(8) 151.6(14) . yes
N22 H22 Cl2 0.854(13) 2.387(14) 3.1509(8) 149.1(13) . yes

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_jk440
_database_code_depnum_ccdc_archive 'CCDC 2009673'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT726_jk440               
;
PROBLEM: H...A   Calc     3.34000, Rep   1.896(17) Dev...       1.44 Ang.  
RESPONSE: The H...A distances were calculated by SHELXL using 
the HTAB command and are as follows: H81...O2 1.896(17) \%A, 
H91...O7 1.894(17) \%A, H82...O2 1.93 \%A, H92...O2[2_646] 2.23 \%A.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H48 N4 O4 P2 Ru, 4.732(C H4 O)'
_chemical_formula_sum            'C36.73 H66.93 N4 O8.73 P2 Ru'
_exptl_crystal_recrystallization_method 
'from a concentrated methanol solution at -20 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      99(2)
_chemical_formula_weight         867.39

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   11.71671(13)
_cell_length_b                   13.94222(15)
_cell_length_c                   25.5940(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7465(10)
_cell_angle_gamma                90
_cell_volume                     4166.61(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    81696
_cell_measurement_theta_min      2.8080
_cell_measurement_theta_max      33.5740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1837
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            223268
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         32.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14635
_reflns_number_gt                13266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+3.1779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14635
_refine_ls_number_parameters     561
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.19870(2) 0.28835(2) 0.63066(2) 0.01175(3) Uani 1 1 d . . . . .
P1 P 0.17285(3) 0.13276(2) 0.60716(2) 0.01288(6) Uani 1 1 d . . . . .
P2 P 0.01094(3) 0.32555(2) 0.62558(2) 0.01310(6) Uani 1 1 d . . . . .
O1 O 0.34721(11) 0.61519(8) 0.57124(4) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.55492(11) 0.28932(10) 0.76354(6) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.23708(9) 0.43778(7) 0.64977(4) 0.01683(18) Uani 1 1 d D . . . .
H3 H 0.258(2) 0.4524(19) 0.6189(7) 0.049(7) Uiso 1 1 d D . . . .
C3 C 0.30925(14) 0.47736(11) 0.69163(6) 0.0256(3) Uani 1 1 d . . . . .
H3A H 0.321583 0.545643 0.684971 0.038 Uiso 1 1 calc R U . . .
H3B H 0.383024 0.443839 0.694262 0.038 Uiso 1 1 calc R U . . .
H3C H 0.272948 0.469890 0.724535 0.038 Uiso 1 1 calc R U . . .
O4 O 0.38493(8) 0.26589(8) 0.64249(4) 0.01897(19) Uani 1 1 d D . . . .
H4 H 0.387(2) 0.273(2) 0.6776(6) 0.053(8) Uiso 1 1 d D . . . .
C4 C 0.47257(13) 0.31768(12) 0.61955(7) 0.0254(3) Uani 1 1 d . . . . .
H4A H 0.477056 0.296256 0.583306 0.038 Uiso 1 1 calc R U . . .
H4B H 0.546126 0.306099 0.639662 0.038 Uiso 1 1 calc R U . . .
H4C H 0.454959 0.386378 0.619858 0.038 Uiso 1 1 calc R U . . .
N11 N 0.22330(9) 0.30417(8) 0.54769(4) 0.01336(19) Uani 1 1 d . . . . .
N12 N 0.28838(10) 0.46195(8) 0.55770(5) 0.0159(2) Uani 1 1 d . . . . .
N21 N 0.17109(10) 0.26910(8) 0.71288(4) 0.0155(2) Uani 1 1 d . . . . .
N22 N 0.36610(11) 0.27185(9) 0.73974(5) 0.0208(2) Uani 1 1 d . . . . .
C11 C 0.14283(11) 0.14173(9) 0.53580(5) 0.0150(2) Uani 1 1 d . . . . .
H11A H 0.172331 0.083874 0.518983 0.018 Uiso 1 1 calc R U . . .
H11B H 0.058981 0.144477 0.527077 0.018 Uiso 1 1 calc R U . . .
C12 C 0.19747(11) 0.22940(9) 0.51466(5) 0.0143(2) Uani 1 1 d . . . . .
C13 C 0.21488(12) 0.23102(10) 0.46116(5) 0.0174(2) Uani 1 1 d . . . . .
H13 H 0.194016 0.177160 0.439720 0.021 Uiso 1 1 calc R U . . .
C14 C 0.26224(12) 0.31072(10) 0.43970(5) 0.0184(2) Uani 1 1 d . . . . .
H14 H 0.274883 0.312566 0.403525 0.022 Uiso 1 1 calc R U . . .
C15 C 0.29131(11) 0.38886(10) 0.47232(5) 0.0157(2) Uani 1 1 d . . . . .
C16 C 0.34480(12) 0.47368(10) 0.45427(6) 0.0191(2) Uani 1 1 d . . . . .
H16 H 0.364062 0.477553 0.418998 0.023 Uiso 1 1 calc R U . . .
C17 C 0.36801(12) 0.54828(10) 0.48724(6) 0.0189(2) Uani 1 1 d . . . . .
H17 H 0.406216 0.603335 0.475478 0.023 Uiso 1 1 calc R U . . .
C18 C 0.33462(12) 0.54432(10) 0.54058(6) 0.0178(2) Uani 1 1 d . . . . .
C19 C 0.26799(11) 0.38554(9) 0.52583(5) 0.0138(2) Uani 1 1 d . . . . .
C21 C -0.03496(12) 0.26783(10) 0.68472(5) 0.0177(2) Uani 1 1 d . . . . .
H21A H -0.099002 0.304663 0.697779 0.021 Uiso 1 1 calc R U . . .
H21B H -0.062835 0.202257 0.676009 0.021 Uiso 1 1 calc R U . . .
C22 C 0.06195(12) 0.26265(10) 0.72671(5) 0.0180(2) Uani 1 1 d . . . . .
C23 C 0.03430(15) 0.24749(12) 0.77827(6) 0.0258(3) Uani 1 1 d . . . . .
H23 H -0.043588 0.242403 0.785675 0.031 Uiso 1 1 calc R U . . .
C24 C 0.11972(17) 0.23999(13) 0.81806(6) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.102007 0.228961 0.853113 0.034 Uiso 1 1 calc R U . . .
C25 C 0.23305(15) 0.24888(11) 0.80597(6) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.32836(17) 0.24236(12) 0.84486(6) 0.0303(4) Uani 1 1 d . . . . .
H26 H 0.315513 0.229980 0.880404 0.036 Uiso 1 1 calc R U . . .
C27 C 0.43536(17) 0.25373(12) 0.83109(7) 0.0314(4) Uani 1 1 d . . . . .
H27 H 0.498218 0.249771 0.856942 0.038 Uiso 1 1 calc R U . . .
C28 C 0.45554(15) 0.27204(11) 0.77694(7) 0.0263(3) Uani 1 1 d . . . . .
C29 C 0.25761(13) 0.26291(10) 0.75319(5) 0.0184(2) Uani 1 1 d . . . . .
C31 C 0.05280(11) 0.05418(9) 0.62447(5) 0.0156(2) Uani 1 1 d . . . . .
H31 H -0.017760 0.094816 0.621118 0.019 Uiso 1 1 calc R U . . .
C32 C 0.06639(13) 0.01930(11) 0.68153(6) 0.0206(3) Uani 1 1 d . . . . .
H32A H 0.124592 -0.031286 0.685101 0.031 Uiso 1 1 calc R U . . .
H32B H -0.006863 -0.006123 0.691307 0.031 Uiso 1 1 calc R U . . .
H32C H 0.090125 0.073025 0.704618 0.031 Uiso 1 1 calc R U . . .
C33 C 0.02958(13) -0.03088(10) 0.58691(6) 0.0199(3) Uani 1 1 d . . . . .
H33A H 0.008276 -0.006827 0.551466 0.030 Uiso 1 1 calc R U . . .
H33B H -0.033117 -0.069761 0.598660 0.030 Uiso 1 1 calc R U . . .
H33C H 0.098776 -0.070311 0.586660 0.030 Uiso 1 1 calc R U . . .
C41 C 0.29767(12) 0.04930(10) 0.61594(6) 0.0190(3) Uani 1 1 d . . . . .
H41 H 0.267787 -0.016551 0.607453 0.023 Uiso 1 1 calc R U . . .
C42 C 0.35250(14) 0.04607(12) 0.67286(7) 0.0263(3) Uani 1 1 d . . . . .
H42A H 0.396746 0.104822 0.680389 0.039 Uiso 1 1 calc R U . . .
H42B H 0.403353 -0.009661 0.677267 0.039 Uiso 1 1 calc R U . . .
H42C H 0.292200 0.040999 0.697068 0.039 Uiso 1 1 calc R U . . .
C43 C 0.38894(13) 0.07046(12) 0.57796(7) 0.0250(3) Uani 1 1 d . . . . .
H43A H 0.355615 0.062746 0.541812 0.037 Uiso 1 1 calc R U . . .
H43B H 0.453074 0.025775 0.584583 0.037 Uiso 1 1 calc R U . . .
H43C H 0.416519 0.136400 0.583207 0.037 Uiso 1 1 calc R U . . .
C51 C -0.03419(12) 0.45280(10) 0.63310(6) 0.0184(2) Uani 1 1 d . . . . .
H51 H -0.119569 0.453237 0.626823 0.022 Uiso 1 1 calc R U . . .
C52 C 0.01033(14) 0.52124(11) 0.59215(6) 0.0234(3) Uani 1 1 d . . . . .
H52A H 0.091304 0.535527 0.601604 0.035 Uiso 1 1 calc R U . . .
H52B H -0.033979 0.580917 0.591251 0.035 Uiso 1 1 calc R U . . .
H52C H 0.001995 0.490819 0.557521 0.035 Uiso 1 1 calc R U . . .
C53 C -0.00664(14) 0.49249(11) 0.68866(6) 0.0248(3) Uani 1 1 d . . . . .
H53A H -0.040845 0.450891 0.713997 0.037 Uiso 1 1 calc R U . . .
H53B H -0.038072 0.557382 0.690802 0.037 Uiso 1 1 calc R U . . .
H53C H 0.076576 0.494547 0.696664 0.037 Uiso 1 1 calc R U . . .
C61 C -0.09638(11) 0.27915(10) 0.57428(5) 0.0154(2) Uani 1 1 d . . . . .
H61 H -0.078447 0.209612 0.569986 0.018 Uiso 1 1 calc R U . . .
C62 C -0.08792(12) 0.32548(11) 0.52030(6) 0.0205(3) Uani 1 1 d . . . . .
H62A H -0.119406 0.390591 0.520471 0.031 Uiso 1 1 calc R U . . .
H62B H -0.131502 0.287186 0.493437 0.031 Uiso 1 1 calc R U . . .
H62C H -0.007470 0.328233 0.512551 0.031 Uiso 1 1 calc R U . . .
C63 C -0.21976(12) 0.28356(11) 0.59055(6) 0.0202(3) Uani 1 1 d . . . . .
H63A H -0.225446 0.245383 0.622376 0.030 Uiso 1 1 calc R U . . .
H63B H -0.272400 0.257776 0.562243 0.030 Uiso 1 1 calc R U . . .
H63C H -0.240033 0.350324 0.597380 0.030 Uiso 1 1 calc R U . . .
O5 O 0.21006(10) 0.92389(8) 0.48388(5) 0.0250(2) Uani 1 1 d D . . . .
H5 H 0.2496(19) 0.8824(15) 0.5019(8) 0.037(6) Uiso 1 1 d D . . . .
C5 C 0.27549(15) 0.95663(12) 0.44343(6) 0.0262(3) Uani 1 1 d D . . . .
H5A H 0.224074 0.975430 0.413003 0.039 Uiso 1 1 calc R U . . .
H5B H 0.326214 0.905137 0.433365 0.039 Uiso 1 1 calc R U . . .
H5C H 0.321520 1.012017 0.455887 0.039 Uiso 1 1 calc R U . . .
O6 O 0.35543(10) 0.79484(8) 0.53830(5) 0.0255(2) Uani 1 1 d D . . . .
H6 H 0.349(2) 0.7361(11) 0.5463(9) 0.037(6) Uiso 1 1 d D . . . .
C6 C 0.47347(15) 0.81508(14) 0.53769(8) 0.0324(4) Uani 1 1 d D . . . .
H6A H 0.508913 0.767757 0.515792 0.049 Uiso 1 1 calc R U . . .
H6B H 0.510003 0.812075 0.573510 0.049 Uiso 1 1 calc R U . . .
H6C H 0.483373 0.879438 0.523353 0.049 Uiso 1 1 calc R U . . .
O7 O 0.71836(15) 0.19020(14) 0.72787(8) 0.0333(5) Uani 0.732(4) 1 d D . P . .
H7 H 0.665030 0.224052 0.737896 0.050 Uiso 0.732(4) 1 calc DR U P . .
C7 C 0.6719(2) 0.11513(17) 0.69579(9) 0.0271(5) Uani 0.732(4) 1 d . . P . .
H7A H 0.622639 0.142091 0.666618 0.041 Uiso 0.732(4) 1 calc R U P . .
H7B H 0.626609 0.072645 0.716521 0.041 Uiso 0.732(4) 1 calc R U P . .
H7C H 0.734139 0.078539 0.681958 0.041 Uiso 0.732(4) 1 calc R U P . .
O81 O 0.69086(13) 0.38886(13) 0.83898(7) 0.0287(5) Uani 0.737(4) 1 d D U P A 1
H81 H 0.650(3) 0.355(2) 0.8155(11) 0.047(10) Uiso 0.737(4) 1 d D . P A 1
C81 C 0.8044(3) 0.3662(3) 0.83000(19) 0.0264(7) Uani 0.737(4) 1 d D U P A 1
H81A H 0.816747 0.379107 0.793257 0.040 Uiso 0.737(4) 1 calc R U P A 1
H81B H 0.818652 0.298193 0.837670 0.040 Uiso 0.737(4) 1 calc R U P A 1
H81C H 0.856881 0.405518 0.852807 0.040 Uiso 0.737(4) 1 calc R U P A 1
O82 O 0.7593(6) 0.2752(5) 0.8206(3) 0.0527(18) Uani 0.263(4) 1 d D U P A 2
H82 H 0.706558 0.266675 0.796831 0.079 Uiso 0.263(4) 1 calc R U P A 2
C82 C 0.7815(14) 0.3749(8) 0.8266(9) 0.063(4) Uani 0.263(4) 1 d D U P A 2
H82A H 0.826043 0.397071 0.798156 0.095 Uiso 0.263(4) 1 calc R U P A 2
H82B H 0.824894 0.386530 0.860374 0.095 Uiso 0.263(4) 1 calc R U P A 2
H82C H 0.708764 0.409906 0.825306 0.095 Uiso 0.263(4) 1 calc R U P A 2
O91 O 0.7996(2) 0.0974(2) 0.82020(9) 0.0484(7) Uani 0.681(4) 1 d D U P B 1
H91 H 0.772(3) 0.132(2) 0.7922(10) 0.039(9) Uiso 0.681(4) 1 d D . P B 1
C91 C 0.8565(7) 0.0162(5) 0.8010(3) 0.071(2) Uani 0.681(4) 1 d D U P B 1
H91A H 0.800073 -0.026944 0.783053 0.107 Uiso 0.681(4) 1 calc R U P B 1
H91B H 0.897534 -0.017702 0.830418 0.107 Uiso 0.681(4) 1 calc R U P B 1
H91C H 0.911153 0.037267 0.776396 0.107 Uiso 0.681(4) 1 calc R U P B 1
O92 O 0.8054(5) -0.0820(4) 0.8041(2) 0.0577(17) Uani 0.319(4) 1 d D U P B 2
H92 H 0.837640 -0.114617 0.781929 0.087 Uiso 0.319(4) 1 calc R U P B 2
C92 C 0.8364(11) 0.0147(8) 0.7998(5) 0.045(2) Uani 0.319(4) 1 d D U P B 2
H92A H 0.838247 0.031568 0.762702 0.067 Uiso 0.319(4) 1 calc R U P B 2
H92B H 0.912275 0.024928 0.818004 0.067 Uiso 0.319(4) 1 calc R U P B 2
H92C H 0.780166 0.055093 0.815668 0.067 Uiso 0.319(4) 1 calc R U P B 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N21 2.1718(12) . ?
Ru1 N11 2.1778(11) . ?
Ru1 O3 2.1784(10) . ?
Ru1 O4 2.2004(10) . ?
Ru1 P2 2.2534(3) . ?
Ru1 P1 2.2648(3) . ?
P1 C11 1.8353(13) . ?
P1 C31 1.8651(14) . ?
P1 C41 1.8679(14) . ?
P2 C21 1.8338(14) . ?
P2 C61 1.8576(13) . ?
P2 C51 1.8658(14) . ?
O1 C18 1.2628(17) . ?
O2 C28 1.264(2) . ?
O3 C3 1.4204(17) . ?
O3 H3 0.872(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.4213(18) . ?
O4 H4 0.902(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N11 C12 1.3604(16) . ?
N11 C19 1.3866(17) . ?
N12 C19 1.3510(17) . ?
N12 C18 1.3578(18) . ?
N21 C22 1.3578(19) . ?
N21 C29 1.3880(17) . ?
N22 C29 1.350(2) . ?
N22 C28 1.3563(18) . ?
C11 C12 1.5014(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4010(19) . ?
C13 C14 1.377(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3974(19) . ?
C14 H14 0.9500 . ?
C15 C19 1.4195(19) . ?
C15 C16 1.4327(19) . ?
C16 C17 1.353(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.452(2) . ?
C17 H17 0.9500 . ?
C21 C22 1.499(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.401(2) . ?
C23 C24 1.371(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C29 1.418(2) . ?
C25 C26 1.436(2) . ?
C26 C27 1.339(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.448(3) . ?
C27 H27 0.9500 . ?
C31 C32 1.5349(19) . ?
C31 C33 1.5367(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C43 1.532(2) . ?
C41 C42 1.543(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C53 1.535(2) . ?
C51 C52 1.540(2) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.536(2) . ?
C61 C63 1.5383(19) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O5 C5 1.414(2) . ?
O5 H5 0.852(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.413(2) . ?
O6 H6 0.849(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.411(3) . ?
O7 H7 0.8400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O81 C81 1.404(4) . ?
O81 H81 0.877(16) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O82 C82 1.420(9) . ?
O82 H82 0.8400 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O91 C91 1.422(7) . ?
O91 H91 0.903(16) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O92 C92 1.403(9) . ?
O92 H92 0.8400 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ru1 N11 178.39(4) . . ?
N21 Ru1 O3 86.86(4) . . ?
N11 Ru1 O3 94.61(4) . . ?
N21 Ru1 O4 94.28(4) . . ?
N11 Ru1 O4 86.49(4) . . ?
O3 Ru1 O4 85.49(4) . . ?
N21 Ru1 P2 82.04(3) . . ?
N11 Ru1 P2 97.34(3) . . ?
O3 Ru1 P2 88.58(3) . . ?
O4 Ru1 P2 173.19(3) . . ?
N21 Ru1 P1 96.41(3) . . ?
N11 Ru1 P1 82.16(3) . . ?
O3 Ru1 P1 175.04(3) . . ?
O4 Ru1 P1 90.54(3) . . ?
P2 Ru1 P1 95.550(13) . . ?
C11 P1 C31 100.97(6) . . ?
C11 P1 C41 104.24(6) . . ?
C31 P1 C41 101.76(6) . . ?
C11 P1 Ru1 102.09(4) . . ?
C31 P1 Ru1 125.90(5) . . ?
C41 P1 Ru1 118.59(5) . . ?
C21 P2 C61 101.71(6) . . ?
C21 P2 C51 103.13(7) . . ?
C61 P2 C51 102.89(6) . . ?
C21 P2 Ru1 101.70(5) . . ?
C61 P2 Ru1 124.14(5) . . ?
C51 P2 Ru1 119.77(5) . . ?
C3 O3 Ru1 129.77(9) . . ?
C3 O3 H3 113.5(18) . . ?
Ru1 O3 H3 95.1(18) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Ru1 127.81(9) . . ?
C4 O4 H4 113.4(18) . . ?
Ru1 O4 H4 93.7(18) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 N11 C19 116.63(11) . . ?
C12 N11 Ru1 119.20(9) . . ?
C19 N11 Ru1 124.14(8) . . ?
C19 N12 C18 121.84(12) . . ?
C22 N21 C29 116.60(12) . . ?
C22 N21 Ru1 118.67(9) . . ?
C29 N21 Ru1 124.73(10) . . ?
C29 N22 C28 120.69(14) . . ?
C12 C11 P1 111.21(9) . . ?
C12 C11 H11A 109.4 . . ?
P1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 123.52(12) . . ?
N11 C12 C11 118.64(11) . . ?
C13 C12 C11 117.79(11) . . ?
C14 C13 C12 119.93(13) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.51(13) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C19 119.61(12) . . ?
C14 C15 C16 122.85(13) . . ?
C19 C15 C16 117.54(12) . . ?
C17 C16 C15 120.28(13) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.10(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C18 N12 119.36(13) . . ?
O1 C18 C17 121.86(13) . . ?
N12 C18 C17 118.77(12) . . ?
N12 C19 N11 117.10(12) . . ?
N12 C19 C15 121.22(12) . . ?
N11 C19 C15 121.69(12) . . ?
C22 C21 P2 110.88(10) . . ?
C22 C21 H21A 109.5 . . ?
P2 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N21 C22 C23 123.49(13) . . ?
N21 C22 C21 118.93(12) . . ?
C23 C22 C21 117.53(13) . . ?
C24 C23 C22 119.98(16) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.59(15) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C29 119.73(14) . . ?
C24 C25 C26 122.76(15) . . ?
C29 C25 C26 117.49(16) . . ?
C27 C26 C25 120.08(16) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.22(14) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O2 C28 N22 119.05(17) . . ?
O2 C28 C27 121.36(15) . . ?
N22 C28 C27 119.59(16) . . ?
N22 C29 N21 116.74(13) . . ?
N22 C29 C25 121.69(13) . . ?
N21 C29 C25 121.57(14) . . ?
C32 C31 C33 110.47(11) . . ?
C32 C31 P1 113.04(9) . . ?
C33 C31 P1 113.74(10) . . ?
C32 C31 H31 106.3 . . ?
C33 C31 H31 106.3 . . ?
P1 C31 H31 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C41 C42 110.28(12) . . ?
C43 C41 P1 112.60(10) . . ?
C42 C41 P1 113.10(10) . . ?
C43 C41 H41 106.8 . . ?
C42 C41 H41 106.8 . . ?
P1 C41 H41 106.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C51 C52 110.49(12) . . ?
C53 C51 P2 113.50(10) . . ?
C52 C51 P2 113.83(10) . . ?
C53 C51 H51 106.1 . . ?
C52 C51 H51 106.1 . . ?
P2 C51 H51 106.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C63 111.02(11) . . ?
C62 C61 P2 113.52(9) . . ?
C63 C61 P2 113.03(10) . . ?
C62 C61 H61 106.2 . . ?
C63 C61 H61 106.2 . . ?
P2 C61 H61 106.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C5 O5 H5 108.2(16) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 H6 107.5(17) . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C81 O81 H81 104(2) . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 O82 H82 109.5 . . ?
O82 C82 H82A 109.5 . . ?
O82 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O82 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C91 O91 H91 107(2) . . ?
O91 C91 H91A 109.5 . . ?
O91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O91 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O92 H92 109.5 . . ?
O92 C92 H92A 109.5 . . ?
O92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O92 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C12 157.82(9) . . . . ?
C41 P1 C11 C12 -96.91(10) . . . . ?
Ru1 P1 C11 C12 27.10(10) . . . . ?
C19 N11 C12 C13 0.69(19) . . . . ?
Ru1 N11 C12 C13 -177.17(10) . . . . ?
C19 N11 C12 C11 -176.66(11) . . . . ?
Ru1 N11 C12 C11 5.48(15) . . . . ?
P1 C11 C12 N11 -22.82(15) . . . . ?
P1 C11 C12 C13 159.68(10) . . . . ?
N11 C12 C13 C14 1.1(2) . . . . ?
C11 C12 C13 C14 178.50(13) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C19 -2.1(2) . . . . ?
C13 C14 C15 C16 177.67(13) . . . . ?
C14 C15 C16 C17 178.08(14) . . . . ?
C19 C15 C16 C17 -2.1(2) . . . . ?
C15 C16 C17 C18 -2.5(2) . . . . ?
C19 N12 C18 O1 176.83(13) . . . . ?
C19 N12 C18 C17 -3.0(2) . . . . ?
C16 C17 C18 O1 -174.70(14) . . . . ?
C16 C17 C18 N12 5.2(2) . . . . ?
C18 N12 C19 N11 178.38(12) . . . . ?
C18 N12 C19 C15 -1.70(19) . . . . ?
C12 N11 C19 N12 176.66(11) . . . . ?
Ru1 N11 C19 N12 -5.59(16) . . . . ?
C12 N11 C19 C15 -3.25(18) . . . . ?
Ru1 N11 C19 C15 174.49(9) . . . . ?
C14 C15 C19 N12 -175.86(12) . . . . ?
C16 C15 C19 N12 4.35(19) . . . . ?
C14 C15 C19 N11 4.05(19) . . . . ?
C16 C15 C19 N11 -175.74(12) . . . . ?
C61 P2 C21 C22 157.60(10) . . . . ?
C51 P2 C21 C22 -96.00(11) . . . . ?
Ru1 P2 C21 C22 28.68(10) . . . . ?
C29 N21 C22 C23 -2.0(2) . . . . ?
Ru1 N21 C22 C23 178.11(12) . . . . ?
C29 N21 C22 C21 -179.35(12) . . . . ?
Ru1 N21 C22 C21 0.75(17) . . . . ?
P2 C21 C22 N21 -20.99(16) . . . . ?
P2 C21 C22 C23 161.49(12) . . . . ?
N21 C22 C23 C24 1.1(2) . . . . ?
C21 C22 C23 C24 178.53(15) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C29 -1.6(2) . . . . ?
C23 C24 C25 C26 179.83(16) . . . . ?
C24 C25 C26 C27 -178.43(16) . . . . ?
C29 C25 C26 C27 2.9(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C29 N22 C28 O2 -173.57(14) . . . . ?
C29 N22 C28 C27 5.7(2) . . . . ?
C26 C27 C28 O2 175.24(16) . . . . ?
C26 C27 C28 N22 -4.0(2) . . . . ?
C28 N22 C29 N21 176.32(13) . . . . ?
C28 N22 C29 C25 -3.0(2) . . . . ?
C22 N21 C29 N22 -178.29(12) . . . . ?
Ru1 N21 C29 N22 1.59(17) . . . . ?
C22 N21 C29 C25 1.07(19) . . . . ?
Ru1 N21 C29 C25 -179.05(10) . . . . ?
C24 C25 C29 N22 -179.98(14) . . . . ?
C26 C25 C29 N22 -1.3(2) . . . . ?
C24 C25 C29 N21 0.7(2) . . . . ?
C26 C25 C29 N21 179.35(13) . . . . ?
C11 P1 C31 C32 170.14(10) . . . . ?
C41 P1 C31 C32 62.91(11) . . . . ?
Ru1 P1 C31 C32 -76.05(11) . . . . ?
C11 P1 C31 C33 43.12(11) . . . . ?
C41 P1 C31 C33 -64.11(11) . . . . ?
Ru1 P1 C31 C33 156.93(8) . . . . ?
C11 P1 C41 C43 43.18(11) . . . . ?
C31 P1 C41 C43 147.86(10) . . . . ?
Ru1 P1 C41 C43 -69.43(11) . . . . ?
C11 P1 C41 C42 169.03(10) . . . . ?
C31 P1 C41 C42 -86.29(11) . . . . ?
Ru1 P1 C41 C42 56.42(12) . . . . ?
C21 P2 C51 C53 43.91(12) . . . . ?
C61 P2 C51 C53 149.40(11) . . . . ?
Ru1 P2 C51 C53 -68.02(12) . . . . ?
C21 P2 C51 C52 171.45(10) . . . . ?
C61 P2 C51 C52 -83.05(11) . . . . ?
Ru1 P2 C51 C52 59.52(11) . . . . ?
C21 P2 C61 C62 173.10(10) . . . . ?
C51 P2 C61 C62 66.51(11) . . . . ?
Ru1 P2 C61 C62 -73.89(11) . . . . ?
C21 P2 C61 C63 45.51(11) . . . . ?
C51 P2 C61 C63 -61.08(11) . . . . ?
Ru1 P2 C61 C63 158.51(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 N12 0.872(15) 1.639(15) 2.5022(16) 170(3) . yes
O4 H4 N22 0.902(15) 1.629(16) 2.5184(17) 168(3) . yes
O5 H5 O6 0.852(15) 1.925(15) 2.7723(16) 173(2) . yes
O6 H6 O1 0.849(15) 1.803(15) 2.6471(16) 172(2) . yes
O7 H7 O2 0.84 1.75 2.588(2) 175.4 . yes
O81^a H81^a O2 0.877(16) 1.896(17) 2.772(2) 176(4) . yes
O82^b H82^b O2 0.84 1.93 2.708(6) 153.1 . yes
O91^a H91^a O7 0.903(16) 1.894(17) 2.791(3) 172(3) . yes
O92^b H92^b O2 0.84 2.23 3.059(6) 168.9 2_646 yes

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_jk408
_database_code_depnum_ccdc_archive 'CCDC 2009671'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H80 N8 O4 P4 Ru2, C6 H6'
_chemical_formula_sum            'C66 H86 N8 O4 P4 Ru2'
_exptl_crystal_recrystallization_method 
'from a concentrated benzene solution at -20 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         1381.44

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   23.71159(19)
_cell_length_b                   16.43485(11)
_cell_length_c                   16.96510(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.7499(8)
_cell_angle_gamma                90
_cell_volume                     6534.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    86972
_cell_measurement_theta_min      2.4750
_cell_measurement_theta_max      32.2720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149422
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         32.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10971
_reflns_number_gt                10150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+10.2947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10971
_refine_ls_number_parameters     396
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.38358(2) 0.29046(2) 0.76275(2) 0.01038(3) Uani 1 1 d . . . . .
P1 P 0.37665(2) 0.21244(2) 0.86921(2) 0.01225(5) Uani 1 1 d . . . . .
P2 P 0.29373(2) 0.32736(2) 0.74485(2) 0.01378(6) Uani 1 1 d . . . . .
O1 O 0.41584(6) 0.27250(6) 0.46781(6) 0.0282(2) Uani 1 1 d . . . . .
O2 O 0.58696(4) 0.35521(5) 0.83583(5) 0.01534(15) Uani 1 1 d . . . . .
N11 N 0.36862(4) 0.17384(6) 0.70239(6) 0.01191(16) Uani 1 1 d . . . . .
H11 H 0.3375(8) 0.0750(12) 0.8561(12) 0.029(5) Uiso 1 1 d . . . . .
N12 N 0.38909(5) 0.21859(6) 0.57954(6) 0.01419(18) Uani 1 1 d . . . . .
N21 N 0.39463(4) 0.39794(6) 0.82620(6) 0.01327(17) Uani 1 1 d . . . . .
N22 N 0.49076(4) 0.37494(6) 0.83261(6) 0.01312(17) Uani 1 1 d . . . . .
C11 C 0.34751(5) 0.12118(7) 0.82767(7) 0.01420(19) Uani 1 1 d . . . . .
C12 C 0.35141(5) 0.10990(7) 0.74809(7) 0.01279(19) Uani 1 1 d . . . . .
H12 H 0.3983(8) 0.2610(13) 0.6017(12) 0.027(5) Uiso 1 1 d . . . . .
C13 C 0.33816(5) 0.03122(7) 0.71210(8) 0.0171(2) Uani 1 1 d . . . . .
H13 H 0.327895 -0.012252 0.743990 0.021 Uiso 1 1 calc R U . . .
C14 C 0.34010(6) 0.01830(7) 0.63384(8) 0.0189(2) Uani 1 1 d . . . . .
H14 H 0.330358 -0.033442 0.610755 0.023 Uiso 1 1 calc R U . . .
C15 C 0.35677(5) 0.08252(7) 0.58640(7) 0.0149(2) Uani 1 1 d . . . . .
C16 C 0.36228(5) 0.07452(8) 0.50491(7) 0.0174(2) Uani 1 1 d . . . . .
H16 H 0.352432 0.024143 0.478972 0.021 Uiso 1 1 calc R U . . .
C17 C 0.38119(5) 0.13635(8) 0.46220(7) 0.0178(2) Uani 1 1 d . . . . .
H17 H 0.384228 0.128723 0.407497 0.021 Uiso 1 1 calc R U . . .
C18 C 0.39652(6) 0.21316(7) 0.50009(7) 0.0173(2) Uani 1 1 d . . . . .
C19 C 0.37101(5) 0.15788(7) 0.62431(7) 0.01207(18) Uani 1 1 d . . . . .
C21 C 0.29213(5) 0.40545(7) 0.82287(7) 0.0170(2) Uani 1 1 d . . . . .
H21A H 0.264295 0.448449 0.803113 0.020 Uiso 1 1 calc R U . . .
H21B H 0.280052 0.380427 0.870694 0.020 Uiso 1 1 calc R U . . .
C22 C 0.35040(5) 0.44201(7) 0.84432(7) 0.0155(2) Uani 1 1 d . . . . .
C23 C 0.35798(6) 0.51716(8) 0.88351(8) 0.0196(2) Uani 1 1 d . . . . .
H23 H 0.325956 0.546236 0.896323 0.023 Uiso 1 1 calc R U . . .
C24 C 0.41205(6) 0.54860(8) 0.90334(8) 0.0216(2) Uani 1 1 d . . . . .
H24 H 0.417707 0.600230 0.928493 0.026 Uiso 1 1 calc R U . . .
C25 C 0.45878(5) 0.50316(7) 0.88581(8) 0.0178(2) Uani 1 1 d . . . . .
C26 C 0.51661(6) 0.52819(8) 0.90505(9) 0.0236(3) Uani 1 1 d . . . . .
H26 H 0.525749 0.579248 0.930012 0.028 Uiso 1 1 calc R U . . .
C27 C 0.55860(6) 0.47850(8) 0.88743(8) 0.0213(2) Uani 1 1 d . . . . .
H27 H 0.597315 0.495086 0.899837 0.026 Uiso 1 1 calc R U . . .
C28 C 0.54495(5) 0.40038(7) 0.84987(7) 0.01376(19) Uani 1 1 d . . . . .
C29 C 0.44932(5) 0.42617(7) 0.84871(7) 0.01288(19) Uani 1 1 d . . . . .
C31 C 0.45062(5) 0.18680(8) 0.91639(8) 0.0175(2) Uani 1 1 d . . . . .
H31 H 0.469188 0.237231 0.941084 0.021 Uiso 1 1 calc R U . . .
C32 C 0.48279(5) 0.15937(9) 0.84898(9) 0.0224(2) Uani 1 1 d . . . . .
H32A H 0.459789 0.119256 0.815506 0.034 Uiso 1 1 calc R U . . .
H32B H 0.519280 0.134826 0.871940 0.034 Uiso 1 1 calc R U . . .
H32C H 0.489838 0.206517 0.816479 0.034 Uiso 1 1 calc R U . . .
C33 C 0.45405(6) 0.12068(10) 0.98049(10) 0.0294(3) Uani 1 1 d . . . . .
H33A H 0.436510 0.140613 1.025512 0.044 Uiso 1 1 calc R U . . .
H33B H 0.494118 0.107035 0.998934 0.044 Uiso 1 1 calc R U . . .
H33C H 0.433712 0.072043 0.958052 0.044 Uiso 1 1 calc R U . . .
C41 C 0.33715(6) 0.24236(8) 0.95131(7) 0.0185(2) Uani 1 1 d . . . . .
H41 H 0.302895 0.273107 0.925377 0.022 Uiso 1 1 calc R U . . .
C42 C 0.37114(7) 0.30212(9) 1.00956(8) 0.0274(3) Uani 1 1 d . . . . .
H42A H 0.403852 0.273951 1.039978 0.041 Uiso 1 1 calc R U . . .
H42B H 0.346564 0.323390 1.046281 0.041 Uiso 1 1 calc R U . . .
H42C H 0.384744 0.347224 0.979675 0.041 Uiso 1 1 calc R U . . .
C43 C 0.31399(7) 0.17107(9) 0.99501(9) 0.0258(3) Uani 1 1 d . . . . .
H43A H 0.291049 0.135575 0.956209 0.039 Uiso 1 1 calc R U . . .
H43B H 0.290186 0.192007 1.032891 0.039 Uiso 1 1 calc R U . . .
H43C H 0.345914 0.140020 1.023870 0.039 Uiso 1 1 calc R U . . .
C51 C 0.23473(5) 0.25725(8) 0.75817(8) 0.0180(2) Uani 1 1 d . . . . .
H51 H 0.248779 0.222805 0.805703 0.022 Uiso 1 1 calc R U . . .
C52 C 0.21892(6) 0.19871(9) 0.68765(10) 0.0262(3) Uani 1 1 d . . . . .
H52A H 0.199993 0.229056 0.641327 0.039 Uiso 1 1 calc R U . . .
H52B H 0.193074 0.156646 0.702197 0.039 Uiso 1 1 calc R U . . .
H52C H 0.253613 0.173079 0.674436 0.039 Uiso 1 1 calc R U . . .
C53 C 0.18047(6) 0.30033(9) 0.77628(9) 0.0220(2) Uani 1 1 d . . . . .
H53A H 0.190189 0.335936 0.822698 0.033 Uiso 1 1 calc R U . . .
H53B H 0.152622 0.259572 0.787643 0.033 Uiso 1 1 calc R U . . .
H53C H 0.164057 0.332891 0.730042 0.033 Uiso 1 1 calc R U . . .
C61 C 0.26605(5) 0.38419(8) 0.65179(8) 0.0194(2) Uani 1 1 d . . . . .
H61 H 0.223579 0.386385 0.648049 0.023 Uiso 1 1 calc R U . . .
C62 C 0.27914(6) 0.34213(10) 0.57579(8) 0.0251(3) Uani 1 1 d . . . . .
H62A H 0.319341 0.350575 0.570733 0.038 Uiso 1 1 calc R U . . .
H62B H 0.254904 0.365270 0.529244 0.038 Uiso 1 1 calc R U . . .
H62C H 0.271513 0.283703 0.578908 0.038 Uiso 1 1 calc R U . . .
C63 C 0.28749(6) 0.47264(9) 0.65413(9) 0.0258(3) Uani 1 1 d . . . . .
H63A H 0.269473 0.503695 0.692881 0.039 Uiso 1 1 calc R U . . .
H63B H 0.277639 0.497176 0.601176 0.039 Uiso 1 1 calc R U . . .
H63C H 0.329003 0.473405 0.669834 0.039 Uiso 1 1 calc R U . . .
C1 C 0.500000 0.0631(3) 0.250000 0.0680(10) Uani 1 2 d DS TU P . .
H1 H 0.500000 0.005311 0.250001 0.082 Uiso 1 2 calc R U P . .
C2 C 0.48191(12) 0.1066(2) 0.31131(15) 0.0655(7) Uani 1 1 d D U . . .
H2 H 0.469401 0.077357 0.353785 0.079 Uiso 1 1 calc R U . . .
C3 C 0.48123(10) 0.19065(19) 0.31352(14) 0.0575(6) Uani 1 1 d D U . . .
H3 H 0.468530 0.218833 0.356454 0.069 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.2335(3) 0.250000 0.0746(12) Uani 1 2 d DS TU P . .
H4 H 0.500000 0.291297 0.249999 0.089 Uiso 1 2 calc R U P . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N21 2.0646(10) . ?
Ru1 N11 2.1765(9) . ?
Ru1 O2 2.1848(9) 2_656 ?
Ru1 P2 2.1913(3) . ?
Ru1 P1 2.2412(3) . ?
P1 C11 1.7537(12) . ?
P1 C41 1.8590(13) . ?
P1 C31 1.8621(12) . ?
P2 C21 1.8484(12) . ?
P2 C51 1.8526(13) . ?
P2 C61 1.8656(13) . ?
O1 C18 1.2397(16) . ?
O2 C28 1.2931(14) . ?
N11 C19 1.3598(14) . ?
N11 C12 1.4029(14) . ?
N12 C19 1.3621(15) . ?
N12 C18 1.3887(16) . ?
N12 H12 0.81(2) . ?
N21 C22 1.3480(15) . ?
N21 C29 1.3755(15) . ?
N22 C28 1.3406(15) . ?
N22 C29 1.3530(14) . ?
C11 C12 1.3797(16) . ?
C11 H11 0.95(2) . ?
C12 C13 1.4440(16) . ?
C13 C14 1.3522(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.4195(17) . ?
C14 H14 0.9500 . ?
C15 C19 1.4127(15) . ?
C15 C16 1.4143(17) . ?
C16 C17 1.3629(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.4380(17) . ?
C17 H17 0.9500 . ?
C21 C22 1.4997(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.4011(16) . ?
C23 C24 1.3758(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.4050(17) . ?
C24 H24 0.9500 . ?
C25 C29 1.4158(15) . ?
C25 C26 1.4212(18) . ?
C26 C27 1.3558(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.4480(16) . ?
C27 H27 0.9500 . ?
C31 C33 1.5308(19) . ?
C31 C32 1.5357(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C43 1.5324(19) . ?
C41 C42 1.532(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C52 1.5366(19) . ?
C51 C53 1.5399(18) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.5356(19) . ?
C61 C63 1.539(2) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C1 C2 1.383(3) . ?
C1 C2 1.383(3) 2_655 ?
C1 H1 0.9500 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ru1 N11 175.92(4) . . ?
N21 Ru1 O2 87.27(4) . 2_656 ?
N11 Ru1 O2 96.72(3) . 2_656 ?
N21 Ru1 P2 83.05(3) . . ?
N11 Ru1 P2 95.34(3) . . ?
O2 Ru1 P2 100.16(2) 2_656 . ?
N21 Ru1 P1 95.07(3) . . ?
N11 Ru1 P1 81.30(3) . . ?
O2 Ru1 P1 165.18(3) 2_656 . ?
P2 Ru1 P1 94.652(12) . . ?
C11 P1 C41 108.34(6) . . ?
C11 P1 C31 105.49(6) . . ?
C41 P1 C31 106.66(6) . . ?
C11 P1 Ru1 103.78(4) . . ?
C41 P1 Ru1 124.02(4) . . ?
C31 P1 Ru1 107.23(4) . . ?
C21 P2 C51 104.26(6) . . ?
C21 P2 C61 102.44(6) . . ?
C51 P2 C61 103.86(6) . . ?
C21 P2 Ru1 102.61(4) . . ?
C51 P2 Ru1 123.18(4) . . ?
C61 P2 Ru1 117.73(4) . . ?
C28 O2 Ru1 139.96(8) . 2_656 ?
C19 N11 C12 116.91(9) . . ?
C19 N11 Ru1 126.88(8) . . ?
C12 N11 Ru1 116.09(7) . . ?
C19 N12 C18 126.26(10) . . ?
C19 N12 H12 117.4(14) . . ?
C18 N12 H12 116.3(14) . . ?
C22 N21 C29 119.26(10) . . ?
C22 N21 Ru1 122.50(8) . . ?
C29 N21 Ru1 118.22(7) . . ?
C28 N22 C29 117.60(10) . . ?
C12 C11 P1 115.28(9) . . ?
C12 C11 H11 116.7(12) . . ?
P1 C11 H11 126.4(12) . . ?
C11 C12 N11 120.57(10) . . ?
C11 C12 C13 119.43(10) . . ?
N11 C12 C13 120.00(10) . . ?
C14 C13 C12 121.20(11) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.60(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C19 C15 C16 118.38(11) . . ?
C19 C15 C14 117.49(11) . . ?
C16 C15 C14 124.07(11) . . ?
C17 C16 C15 122.49(11) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 119.88(11) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O1 C18 N12 119.22(11) . . ?
O1 C18 C17 125.34(12) . . ?
N12 C18 C17 115.44(11) . . ?
N11 C19 N12 117.72(10) . . ?
N11 C19 C15 124.76(10) . . ?
N12 C19 C15 117.52(10) . . ?
C22 C21 P2 109.48(8) . . ?
C22 C21 H21A 109.8 . . ?
P2 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
P2 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
N21 C22 C23 122.26(11) . . ?
N21 C22 C21 116.70(10) . . ?
C23 C22 C21 121.01(11) . . ?
C24 C23 C22 119.65(11) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.95(11) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C29 119.51(11) . . ?
C24 C25 C26 124.18(11) . . ?
C29 C25 C26 116.29(11) . . ?
C27 C26 C25 119.36(11) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.57(12) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
O2 C28 N22 121.36(10) . . ?
O2 C28 C27 117.59(11) . . ?
N22 C28 C27 121.02(11) . . ?
N22 C29 N21 114.65(10) . . ?
N22 C29 C25 125.10(11) . . ?
N21 C29 C25 120.25(10) . . ?
C33 C31 C32 109.99(12) . . ?
C33 C31 P1 114.25(9) . . ?
C32 C31 P1 106.76(9) . . ?
C33 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
P1 C31 H31 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C41 C42 111.72(11) . . ?
C43 C41 P1 114.75(9) . . ?
C42 C41 P1 112.16(10) . . ?
C43 C41 H41 105.8 . . ?
C42 C41 H41 105.8 . . ?
P1 C41 H41 105.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C52 C51 C53 109.33(10) . . ?
C52 C51 P2 113.19(10) . . ?
C53 C51 P2 114.07(9) . . ?
C52 C51 H51 106.6 . . ?
C53 C51 H51 106.6 . . ?
P2 C51 H51 106.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C63 109.81(12) . . ?
C62 C61 P2 113.27(9) . . ?
C63 C61 P2 112.26(9) . . ?
C62 C61 H61 107.0 . . ?
C63 C61 H61 107.0 . . ?
P2 C61 H61 107.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2 C1 C2 117.8(4) . 2_655 ?
C2 C1 H1 121.1 . . ?
C2 C1 H1 121.1 2_655 . ?
C1 C2 C3 122.9(3) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C3 120.3(5) . 2_655 ?
C3 C4 H4 119.9 . . ?
C3 C4 H4 119.9 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 P1 C11 C12 151.01(9) . . . . ?
C31 P1 C11 C12 -95.08(10) . . . . ?
Ru1 P1 C11 C12 17.53(10) . . . . ?
P1 C11 C12 N11 -10.41(14) . . . . ?
P1 C11 C12 C13 168.97(9) . . . . ?
C19 N11 C12 C11 -179.58(10) . . . . ?
Ru1 N11 C12 C11 -3.25(14) . . . . ?
C19 N11 C12 C13 1.04(15) . . . . ?
Ru1 N11 C12 C13 177.38(8) . . . . ?
C11 C12 C13 C14 178.33(12) . . . . ?
N11 C12 C13 C14 -2.29(18) . . . . ?
C12 C13 C14 C15 1.54(19) . . . . ?
C13 C14 C15 C19 0.32(18) . . . . ?
C13 C14 C15 C16 177.49(12) . . . . ?
C19 C15 C16 C17 0.57(18) . . . . ?
C14 C15 C16 C17 -176.58(12) . . . . ?
C15 C16 C17 C18 0.17(19) . . . . ?
C19 N12 C18 O1 -176.66(12) . . . . ?
C19 N12 C18 C17 2.61(18) . . . . ?
C16 C17 C18 O1 177.60(13) . . . . ?
C16 C17 C18 N12 -1.62(18) . . . . ?
C12 N11 C19 N12 -178.30(10) . . . . ?
Ru1 N11 C19 N12 5.82(14) . . . . ?
C12 N11 C19 C15 0.88(16) . . . . ?
Ru1 N11 C19 C15 -175.00(8) . . . . ?
C18 N12 C19 N11 177.31(11) . . . . ?
C18 N12 C19 C15 -1.94(17) . . . . ?
C16 C15 C19 N11 -178.95(11) . . . . ?
C14 C15 C19 N11 -1.61(17) . . . . ?
C16 C15 C19 N12 0.24(16) . . . . ?
C14 C15 C19 N12 177.57(11) . . . . ?
C51 P2 C21 C22 154.16(9) . . . . ?
C61 P2 C21 C22 -97.83(9) . . . . ?
Ru1 P2 C21 C22 24.70(9) . . . . ?
C29 N21 C22 C23 1.87(18) . . . . ?
Ru1 N21 C22 C23 -176.37(9) . . . . ?
C29 N21 C22 C21 -176.17(10) . . . . ?
Ru1 N21 C22 C21 5.60(15) . . . . ?
P2 C21 C22 N21 -20.72(14) . . . . ?
P2 C21 C22 C23 161.22(10) . . . . ?
N21 C22 C23 C24 1.2(2) . . . . ?
C21 C22 C23 C24 179.14(12) . . . . ?
C22 C23 C24 C25 -1.9(2) . . . . ?
C23 C24 C25 C29 -0.4(2) . . . . ?
C23 C24 C25 C26 -178.42(14) . . . . ?
C24 C25 C26 C27 178.11(14) . . . . ?
C29 C25 C26 C27 0.0(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
Ru1 O2 C28 N22 55.64(17) 2_656 . . . ?
Ru1 O2 C28 C27 -126.37(12) 2_656 . . . ?
C29 N22 C28 O2 -179.59(10) . . . . ?
C29 N22 C28 C27 2.50(16) . . . . ?
C26 C27 C28 O2 -178.85(13) . . . . ?
C26 C27 C28 N22 -0.9(2) . . . . ?
C28 N22 C29 N21 177.12(10) . . . . ?
C28 N22 C29 C25 -3.08(17) . . . . ?
C22 N21 C29 N22 175.68(10) . . . . ?
Ru1 N21 C29 N22 -6.01(13) . . . . ?
C22 N21 C29 C25 -4.12(17) . . . . ?
Ru1 N21 C29 C25 174.18(9) . . . . ?
C24 C25 C29 N22 -176.39(12) . . . . ?
C26 C25 C29 N22 1.84(19) . . . . ?
C24 C25 C29 N21 3.40(18) . . . . ?
C26 C25 C29 N21 -178.38(12) . . . . ?
C11 P1 C31 C33 -58.71(12) . . . . ?
C41 P1 C31 C33 56.37(12) . . . . ?
Ru1 P1 C31 C33 -168.87(10) . . . . ?
C11 P1 C31 C32 63.11(10) . . . . ?
C41 P1 C31 C32 178.18(9) . . . . ?
Ru1 P1 C31 C32 -47.05(9) . . . . ?
C11 P1 C41 C43 30.90(12) . . . . ?
C31 P1 C41 C43 -82.24(11) . . . . ?
Ru1 P1 C41 C43 152.67(8) . . . . ?
C11 P1 C41 C42 159.79(10) . . . . ?
C31 P1 C41 C42 46.66(11) . . . . ?
Ru1 P1 C41 C42 -78.44(10) . . . . ?
C21 P2 C51 C52 166.50(9) . . . . ?
C61 P2 C51 C52 59.54(11) . . . . ?
Ru1 P2 C51 C52 -77.69(10) . . . . ?
C21 P2 C51 C53 40.65(11) . . . . ?
C61 P2 C51 C53 -66.31(10) . . . . ?
Ru1 P2 C51 C53 156.46(8) . . . . ?
C21 P2 C61 C62 162.93(10) . . . . ?
C51 P2 C61 C62 -88.76(11) . . . . ?
Ru1 P2 C61 C62 51.30(11) . . . . ?
C21 P2 C61 C63 37.85(10) . . . . ?
C51 P2 C61 C63 146.17(9) . . . . ?
Ru1 P2 C61 C63 -73.78(10) . . . . ?
C2 C1 C2 C3 0.03(19) 2_655 . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C3 0.03(18) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 O2 0.81(2) 1.88(2) 2.6790(13) 172(2) 2_656 yes

_refine_diff_density_max         1.308
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_jk421
_database_code_depnum_ccdc_archive 'CCDC 2009672'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H44 N4 O4 P2 Ru, 2(H2 O)'
_chemical_formula_sum            'C30 H48 N4 O6 P2 Ru'
_exptl_crystal_recrystallization_method 
'from a concentrated aqueous toluene solution at -20 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      94(2)
_chemical_formula_weight         723.73

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   11.47028(6)
_cell_length_b                   16.11962(8)
_cell_length_c                   17.90744(9)
_cell_angle_alpha                80.8486(4)
_cell_angle_beta                 83.2392(4)
_cell_angle_gamma                85.1904(4)
_cell_volume                     3238.98(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    94(2)
_cell_measurement_reflns_used    215831
_cell_measurement_theta_min      2.4800
_cell_measurement_theta_max      32.4960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.213
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            395133
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         32.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22203
_reflns_number_gt                20928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+2.0903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22203
_refine_ls_number_parameters     855
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.34548(2) 0.47764(2) 0.25302(2) 0.00680(2) Uani 1 1 d . . . . .
P1A P 0.43189(2) 0.36726(2) 0.32391(2) 0.00828(4) Uani 1 1 d . . . . .
P2A P 0.28458(2) 0.40049(2) 0.17186(2) 0.00908(4) Uani 1 1 d . . . . .
O1A O 0.44461(8) 0.76961(5) 0.11856(5) 0.01731(15) Uani 1 1 d . . . . .
O2A O 0.21050(7) 0.64053(5) 0.48034(5) 0.01665(15) Uani 1 1 d . . . . .
O3A O 0.26884(7) 0.59505(5) 0.18911(4) 0.01269(13) Uani 1 1 d D . . . .
H3A1 H 0.3348(13) 0.6133(13) 0.1729(11) 0.044(6) Uiso 1 1 d D . . . .
H3A2 H 0.2432(15) 0.6252(10) 0.2210(9) 0.027(4) Uiso 1 1 d D . . . .
O4A O 0.39273(6) 0.56593(5) 0.32391(4) 0.01094(12) Uani 1 1 d D . . . .
H4A1 H 0.3291(12) 0.5677(12) 0.3515(10) 0.035(5) Uiso 1 1 d D . . . .
H4A2 H 0.3928(16) 0.6123(8) 0.2974(9) 0.029(4) Uiso 1 1 d D . . . .
N11A N 0.52362(7) 0.48779(5) 0.20169(5) 0.00926(14) Uani 1 1 d . . . . .
N12A N 0.48525(8) 0.62931(5) 0.15381(5) 0.01153(15) Uani 1 1 d . . . . .
N21A N 0.16354(7) 0.47212(5) 0.30268(5) 0.00941(14) Uani 1 1 d . . . . .
N22A N 0.18390(7) 0.56018(5) 0.39135(5) 0.01132(15) Uani 1 1 d . . . . .
C11A C 0.56298(9) 0.34083(6) 0.26011(6) 0.01124(16) Uani 1 1 d . . . . .
H11A H 0.626391 0.313369 0.290319 0.013 Uiso 1 1 calc R U . . .
H11B H 0.543673 0.301388 0.226969 0.013 Uiso 1 1 calc R U . . .
C12A C 0.60305(8) 0.42093(6) 0.21244(5) 0.01039(16) Uani 1 1 d . . . . .
C13A C 0.72202(9) 0.42373(7) 0.18383(6) 0.01350(18) Uani 1 1 d . . . . .
H13A H 0.773591 0.374459 0.190411 0.016 Uiso 1 1 calc R U . . .
C14A C 0.76350(9) 0.49837(7) 0.14615(6) 0.01518(18) Uani 1 1 d . . . . .
H14A H 0.844172 0.501385 0.127163 0.018 Uiso 1 1 calc R U . . .
C15A C 0.68583(9) 0.56953(7) 0.13614(6) 0.01283(17) Uani 1 1 d . . . . .
C16A C 0.72039(10) 0.64998(7) 0.09768(6) 0.01606(19) Uani 1 1 d . . . . .
H16A H 0.800147 0.656717 0.077870 0.019 Uiso 1 1 calc R U . . .
C17A C 0.64053(10) 0.71626(7) 0.08936(6) 0.01563(19) Uani 1 1 d . . . . .
H17A H 0.664059 0.769123 0.062993 0.019 Uiso 1 1 calc R U . . .
C18A C 0.51845(10) 0.70714(6) 0.12063(5) 0.01306(17) Uani 1 1 d . . . . .
C19A C 0.56493(8) 0.56292(6) 0.16317(5) 0.01006(16) Uani 1 1 d . . . . .
C21A C 0.14660(9) 0.36411(6) 0.22297(6) 0.01140(16) Uani 1 1 d . . . . .
H21A H 0.091790 0.356850 0.186078 0.014 Uiso 1 1 calc R U . . .
H21B H 0.161740 0.308829 0.254498 0.014 Uiso 1 1 calc R U . . .
C22A C 0.09176(9) 0.42627(6) 0.27279(6) 0.01083(16) Uani 1 1 d . . . . .
C23A C -0.03076(9) 0.43104(7) 0.28916(6) 0.01511(18) Uani 1 1 d . . . . .
H23A H -0.077395 0.398946 0.265515 0.018 Uiso 1 1 calc R U . . .
C24A C -0.08334(9) 0.48236(7) 0.33959(7) 0.0173(2) Uani 1 1 d . . . . .
H24A H -0.166546 0.487360 0.350123 0.021 Uiso 1 1 calc R U . . .
C25A C -0.01257(9) 0.52694(6) 0.37499(6) 0.01360(18) Uani 1 1 d . . . . .
C26A C -0.05877(9) 0.57658(7) 0.43261(7) 0.01660(19) Uani 1 1 d . . . . .
H26A H -0.141354 0.582840 0.445861 0.020 Uiso 1 1 calc R U . . .
C27A C 0.01436(10) 0.61454(6) 0.46822(6) 0.01619(19) Uani 1 1 d . . . . .
H27A H -0.016669 0.646864 0.506857 0.019 Uiso 1 1 calc R U . . .
C28A C 0.14079(9) 0.60593(6) 0.44736(6) 0.01263(17) Uani 1 1 d . . . . .
C29A C 0.11148(8) 0.52060(6) 0.35648(6) 0.01014(16) Uani 1 1 d . . . . .
C31A C 0.36263(9) 0.26573(6) 0.35361(6) 0.01237(17) Uani 1 1 d . . . . .
H31A H 0.343406 0.247844 0.305752 0.015 Uiso 1 1 calc R U . . .
C32A C 0.24459(10) 0.27462(7) 0.40315(6) 0.01614(19) Uani 1 1 d . . . . .
H32A H 0.259175 0.273779 0.456109 0.024 Uiso 1 1 calc R U . . .
H32B H 0.197115 0.227746 0.400000 0.024 Uiso 1 1 calc R U . . .
H32C H 0.202274 0.327991 0.384911 0.024 Uiso 1 1 calc R U . . .
C33A C 0.44343(11) 0.19388(7) 0.39039(7) 0.0200(2) Uani 1 1 d . . . . .
H33A H 0.516012 0.187445 0.356414 0.030 Uiso 1 1 calc R U . . .
H33B H 0.403248 0.141335 0.399305 0.030 Uiso 1 1 calc R U . . .
H33C H 0.462635 0.206968 0.438952 0.030 Uiso 1 1 calc R U . . .
C41A C 0.50049(9) 0.38474(6) 0.40825(6) 0.01162(16) Uani 1 1 d . . . . .
H41A H 0.536178 0.328826 0.430408 0.014 Uiso 1 1 calc R U . . .
C42A C 0.41213(10) 0.41476(7) 0.47087(6) 0.01679(19) Uani 1 1 d . . . . .
H42A H 0.383909 0.473169 0.454527 0.025 Uiso 1 1 calc R U . . .
H42B H 0.450450 0.411452 0.517465 0.025 Uiso 1 1 calc R U . . .
H42C H 0.345448 0.378894 0.480731 0.025 Uiso 1 1 calc R U . . .
C43A C 0.60130(9) 0.44378(7) 0.38745(6) 0.01443(18) Uani 1 1 d . . . . .
H43A H 0.658971 0.422083 0.349168 0.022 Uiso 1 1 calc R U . . .
H43B H 0.639431 0.446849 0.433025 0.022 Uiso 1 1 calc R U . . .
H43C H 0.569933 0.500126 0.366853 0.022 Uiso 1 1 calc R U . . .
C51A C 0.24370(9) 0.45737(7) 0.07850(6) 0.01338(17) Uani 1 1 d . . . . .
H51A H 0.242632 0.413752 0.044678 0.016 Uiso 1 1 calc R U . . .
C52A C 0.33642(10) 0.51833(7) 0.03985(6) 0.0178(2) Uani 1 1 d . . . . .
H52A H 0.326416 0.569736 0.063353 0.027 Uiso 1 1 calc R U . . .
H52B H 0.326681 0.532643 -0.014426 0.027 Uiso 1 1 calc R U . . .
H52C H 0.415299 0.491501 0.045986 0.027 Uiso 1 1 calc R U . . .
C53A C 0.12032(10) 0.50227(8) 0.08332(7) 0.0199(2) Uani 1 1 d . . . . .
H53A H 0.061885 0.460970 0.102851 0.030 Uiso 1 1 calc R U . . .
H53B H 0.103822 0.530181 0.032564 0.030 Uiso 1 1 calc R U . . .
H53C H 0.116430 0.544355 0.117619 0.030 Uiso 1 1 calc R U . . .
C61A C 0.35830(9) 0.30139(6) 0.14250(6) 0.01356(18) Uani 1 1 d . . . . .
H61A H 0.390718 0.268642 0.188630 0.016 Uiso 1 1 calc R U . . .
C62A C 0.46368(10) 0.31826(8) 0.08207(6) 0.0184(2) Uani 1 1 d . . . . .
H62A H 0.435427 0.345797 0.034091 0.028 Uiso 1 1 calc R U . . .
H62B H 0.507168 0.264800 0.074322 0.028 Uiso 1 1 calc R U . . .
H62C H 0.515683 0.354953 0.099248 0.028 Uiso 1 1 calc R U . . .
C63A C 0.27349(11) 0.24487(7) 0.11717(7) 0.0185(2) Uani 1 1 d . . . . .
H63A H 0.214090 0.227798 0.159599 0.028 Uiso 1 1 calc R U . . .
H63B H 0.317719 0.194717 0.101433 0.028 Uiso 1 1 calc R U . . .
H63C H 0.234641 0.276092 0.074330 0.028 Uiso 1 1 calc R U . . .
Ru1B Ru 0.15986(2) 1.01822(2) 0.74086(2) 0.00677(2) Uani 1 1 d . . . . .
P1B P 0.02524(2) 1.11294(2) 0.78715(2) 0.00909(4) Uani 1 1 d . . . . .
P2B P 0.31280(2) 1.09938(2) 0.72694(2) 0.00878(4) Uani 1 1 d . . . . .
O1B O 0.30331(7) 0.86552(5) 0.51220(4) 0.01469(14) Uani 1 1 d . . . . .
O2B O 0.05938(7) 0.72068(5) 0.85213(5) 0.01631(14) Uani 1 1 d . . . . .
O3B O 0.01945(7) 0.93092(5) 0.75297(4) 0.01178(13) Uani 1 1 d D . . . .
H3B1 H 0.0483(18) 0.8981(12) 0.7871(10) 0.047(6) Uiso 1 1 d D . . . .
H3B2 H 0.0241(17) 0.9020(11) 0.7186(9) 0.035(5) Uiso 1 1 d D . . . .
O4B O 0.26835(7) 0.91223(5) 0.69929(4) 0.01152(13) Uani 1 1 d D . . . .
H4B1 H 0.2460(18) 0.9227(13) 0.6557(8) 0.043(5) Uiso 1 1 d D . . . .
H4B2 H 0.2361(15) 0.8711(9) 0.7232(10) 0.031(5) Uiso 1 1 d D . . . .
N11B N 0.09082(7) 1.06890(5) 0.63474(5) 0.00857(14) Uani 1 1 d . . . . .
N12B N 0.19510(7) 0.96537(5) 0.57108(5) 0.00990(14) Uani 1 1 d . . . . .
N21B N 0.23484(7) 0.96807(5) 0.84453(5) 0.00964(14) Uani 1 1 d . . . . .
N22B N 0.14261(8) 0.84347(5) 0.85293(5) 0.01172(15) Uani 1 1 d . . . . .
C11B C -0.01505(9) 1.18078(6) 0.70059(6) 0.01158(16) Uani 1 1 d . . . . .
H11C H -0.100374 1.197160 0.706685 0.014 Uiso 1 1 calc R U . . .
H11D H 0.027819 1.232773 0.693060 0.014 Uiso 1 1 calc R U . . .
C12B C 0.01331(8) 1.13749(6) 0.63166(6) 0.01002(16) Uani 1 1 d . . . . .
C13B C -0.03437(9) 1.17543(6) 0.56514(6) 0.01219(17) Uani 1 1 d . . . . .
H13B H -0.094120 1.219823 0.566908 0.015 Uiso 1 1 calc R U . . .
C14B C 0.00580(9) 1.14807(6) 0.49712(6) 0.01242(17) Uani 1 1 d . . . . .
H14B H -0.021830 1.175637 0.450958 0.015 Uiso 1 1 calc R U . . .
C15B C 0.08780(9) 1.07914(6) 0.49727(5) 0.01054(16) Uani 1 1 d . . . . .
C16B C 0.13668(9) 1.04713(7) 0.42928(6) 0.01334(17) Uani 1 1 d . . . . .
H16B H 0.116488 1.074928 0.381199 0.016 Uiso 1 1 calc R U . . .
C17B C 0.21128(9) 0.97766(7) 0.43333(6) 0.01350(18) Uani 1 1 d . . . . .
H17B H 0.245691 0.957712 0.388072 0.016 Uiso 1 1 calc R U . . .
C18B C 0.23895(9) 0.93338(6) 0.50698(6) 0.01118(16) Uani 1 1 d . . . . .
C19B C 0.12431(8) 1.03725(6) 0.56736(5) 0.00897(15) Uani 1 1 d . . . . .
C21B C 0.34136(9) 1.09651(6) 0.82626(6) 0.01141(16) Uani 1 1 d . . . . .
H21C H 0.424898 1.106318 0.828315 0.014 Uiso 1 1 calc R U . . .
H21D H 0.291774 1.141403 0.848821 0.014 Uiso 1 1 calc R U . . .
C22B C 0.31358(9) 1.01184(6) 0.87042(5) 0.01085(16) Uani 1 1 d . . . . .
C23B C 0.37082(10) 0.98103(7) 0.93518(6) 0.01473(18) Uani 1 1 d . . . . .
H23B H 0.424049 1.014521 0.951832 0.018 Uiso 1 1 calc R U . . .
C24B C 0.34989(10) 0.90200(7) 0.97480(6) 0.01519(18) Uani 1 1 d . . . . .
H24B H 0.387375 0.880815 1.019181 0.018 Uiso 1 1 calc R U . . .
C25B C 0.27238(9) 0.85389(6) 0.94818(6) 0.01228(17) Uani 1 1 d . . . . .
C26B C 0.24820(10) 0.76959(7) 0.98264(6) 0.01478(18) Uani 1 1 d . . . . .
H26B H 0.282765 0.744909 1.027314 0.018 Uiso 1 1 calc R U . . .
C27B C 0.17657(10) 0.72526(7) 0.95183(6) 0.01566(19) Uani 1 1 d . . . . .
H27B H 0.161295 0.669418 0.974867 0.019 Uiso 1 1 calc R U . . .
C28B C 0.12245(9) 0.76234(6) 0.88351(6) 0.01248(17) Uani 1 1 d . . . . .
C29B C 0.21560(9) 0.88779(6) 0.88262(5) 0.01036(16) Uani 1 1 d . . . . .
C31B C -0.11664(9) 1.07381(7) 0.83667(6) 0.01459(18) Uani 1 1 d . . . . .
H31B H -0.157238 1.120887 0.862058 0.018 Uiso 1 1 calc R U . . .
C32B C -0.09875(11) 0.99892(7) 0.90016(7) 0.0198(2) Uani 1 1 d . . . . .
H32D H -0.078073 0.947406 0.877594 0.030 Uiso 1 1 calc R U . . .
H32E H -0.171638 0.992378 0.934453 0.030 Uiso 1 1 calc R U . . .
H32F H -0.035162 1.009306 0.928867 0.030 Uiso 1 1 calc R U . . .
C33B C -0.20105(10) 1.05239(7) 0.78319(7) 0.0200(2) Uani 1 1 d . . . . .
H33D H -0.215232 1.101452 0.744614 0.030 Uiso 1 1 calc R U . . .
H33E H -0.275755 1.037054 0.812585 0.030 Uiso 1 1 calc R U . . .
H33F H -0.166069 1.004967 0.758214 0.030 Uiso 1 1 calc R U . . .
C41B C 0.05398(9) 1.19210(6) 0.84746(6) 0.01241(17) Uani 1 1 d . . . . .
H41B H 0.132831 1.213108 0.827119 0.015 Uiso 1 1 calc R U . . .
C42B C 0.06309(10) 1.15333(7) 0.93088(6) 0.01717(19) Uani 1 1 d . . . . .
H42D H -0.015120 1.139186 0.955506 0.026 Uiso 1 1 calc R U . . .
H42E H 0.094314 1.193938 0.957403 0.026 Uiso 1 1 calc R U . . .
H42F H 0.115891 1.102161 0.932938 0.026 Uiso 1 1 calc R U . . .
C43B C -0.03395(10) 1.26964(7) 0.84263(6) 0.0175(2) Uani 1 1 d . . . . .
H43D H -0.027279 1.300126 0.790561 0.026 Uiso 1 1 calc R U . . .
H43E H -0.016548 1.306726 0.877690 0.026 Uiso 1 1 calc R U . . .
H43F H -0.114089 1.251515 0.856547 0.026 Uiso 1 1 calc R U . . .
C51B C 0.29743(9) 1.21340(6) 0.69004(6) 0.01207(17) Uani 1 1 d . . . . .
H51B H 0.221668 1.235411 0.715812 0.014 Uiso 1 1 calc R U . . .
C52B C 0.28532(10) 1.23074(7) 0.60465(6) 0.01722(19) Uani 1 1 d . . . . .
H52D H 0.362720 1.222662 0.576172 0.026 Uiso 1 1 calc R U . . .
H52E H 0.253643 1.288843 0.590909 0.026 Uiso 1 1 calc R U . . .
H52F H 0.231849 1.191831 0.592213 0.026 Uiso 1 1 calc R U . . .
C53B C 0.39308(11) 1.26552(7) 0.70824(6) 0.0180(2) Uani 1 1 d . . . . .
H53D H 0.404557 1.251127 0.762264 0.027 Uiso 1 1 calc R U . . .
H53E H 0.369034 1.325573 0.696863 0.027 Uiso 1 1 calc R U . . .
H53F H 0.466917 1.253243 0.677261 0.027 Uiso 1 1 calc R U . . .
C61B C 0.45728(9) 1.06243(7) 0.68053(6) 0.01342(17) Uani 1 1 d . . . . .
H61B H 0.511010 1.109206 0.675586 0.016 Uiso 1 1 calc R U . . .
C62B C 0.45015(10) 1.04274(7) 0.60000(6) 0.01665(19) Uani 1 1 d . . . . .
H62D H 0.413949 0.989136 0.603402 0.025 Uiso 1 1 calc R U . . .
H62E H 0.529551 1.038737 0.573241 0.025 Uiso 1 1 calc R U . . .
H62F H 0.402425 1.087811 0.572034 0.025 Uiso 1 1 calc R U . . .
C63B C 0.51367(10) 0.98571(7) 0.72920(7) 0.0181(2) Uani 1 1 d . . . . .
H63D H 0.525602 1.000593 0.778598 0.027 Uiso 1 1 calc R U . . .
H63E H 0.589671 0.968465 0.703100 0.027 Uiso 1 1 calc R U . . .
H63F H 0.461685 0.939155 0.736919 0.027 Uiso 1 1 calc R U . . .
O1 O 0.34815(9) 0.76619(6) 0.39924(5) 0.02594(19) Uani 1 1 d D . . . .
H11 H 0.3175(17) 0.7243(10) 0.4219(11) 0.039(5) Uiso 1 1 d D . . . .
H12 H 0.3347(17) 0.8008(11) 0.4291(10) 0.039(5) Uiso 1 1 d D . . . .
O2 O 0.21767(8) 0.72737(5) 0.60519(5) 0.01964(16) Uani 1 1 d D . . . .
H21 H 0.2074(16) 0.6973(11) 0.5738(9) 0.032(5) Uiso 1 1 d D . . . .
H22 H 0.2467(16) 0.7698(9) 0.5819(10) 0.033(5) Uiso 1 1 d D . . . .
O3 O 0.30088(8) 0.73628(5) 0.25850(5) 0.01911(16) Uani 1 1 d D . . . .
H31 H 0.3422(14) 0.7536(11) 0.2195(8) 0.030(5) Uiso 1 1 d D . . . .
H32 H 0.3189(16) 0.7543(11) 0.2945(9) 0.032(5) Uiso 1 1 d D . . . .
O4 O 0.03090(8) 0.78439(5) 0.69663(5) 0.01944(16) Uani 1 1 d D . . . .
H41 H 0.0890(14) 0.7632(12) 0.6726(10) 0.038(5) Uiso 1 1 d D . . . .
H42 H 0.0408(16) 0.7633(11) 0.7410(7) 0.031(5) Uiso 1 1 d D . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A N11A 2.1476(8) . ?
Ru1A N21A 2.1733(8) . ?
Ru1A O4A 2.1901(7) . ?
Ru1A O3A 2.2211(7) . ?
Ru1A P1A 2.2455(3) . ?
Ru1A P2A 2.2598(3) . ?
P1A C11A 1.8413(10) . ?
P1A C41A 1.8526(10) . ?
P1A C31A 1.8532(10) . ?
P2A C21A 1.8249(10) . ?
P2A C61A 1.8653(10) . ?
P2A C51A 1.8656(10) . ?
O1A C18A 1.2592(13) . ?
O2A C28A 1.2610(13) . ?
O3A H3A1 0.838(13) . ?
O3A H3A2 0.821(12) . ?
O4A H4A1 0.833(12) . ?
O4A H4A2 0.819(12) . ?
N11A C12A 1.3564(12) . ?
N11A C19A 1.3857(12) . ?
N12A C19A 1.3505(13) . ?
N12A C18A 1.3644(13) . ?
N21A C22A 1.3574(12) . ?
N21A C29A 1.3861(12) . ?
N22A C29A 1.3509(13) . ?
N22A C28A 1.3607(12) . ?
C11A C12A 1.5045(14) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.4018(13) . ?
C13A C14A 1.3752(15) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3937(15) . ?
C14A H14A 0.9500 . ?
C15A C19A 1.4210(13) . ?
C15A C16A 1.4321(15) . ?
C16A C17A 1.3492(16) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.4559(15) . ?
C17A H17A 0.9500 . ?
C21A C22A 1.4973(14) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.3997(14) . ?
C23A C24A 1.3745(15) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3932(15) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.4214(13) . ?
C25A C26A 1.4313(14) . ?
C26A C27A 1.3493(16) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.4550(15) . ?
C27A H27A 0.9500 . ?
C31A C33A 1.5348(15) . ?
C31A C32A 1.5381(15) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C41A C42A 1.5303(14) . ?
C41A C43A 1.5336(14) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C51A C53A 1.5341(16) . ?
C51A C52A 1.5367(15) . ?
C51A H51A 1.0000 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C61A C62A 1.5361(15) . ?
C61A C63A 1.5382(15) . ?
C61A H61A 1.0000 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
Ru1B N21B 2.1497(8) . ?
Ru1B N11B 2.1582(8) . ?
Ru1B O3B 2.1959(7) . ?
Ru1B O4B 2.2027(7) . ?
Ru1B P2B 2.2426(3) . ?
Ru1B P1B 2.2603(3) . ?
P1B C11B 1.8323(10) . ?
P1B C31B 1.8674(10) . ?
P1B C41B 1.8697(10) . ?
P2B C21B 1.8390(10) . ?
P2B C51B 1.8527(10) . ?
P2B C61B 1.8599(10) . ?
O1B C18B 1.2642(12) . ?
O2B C28B 1.2598(13) . ?
O3B H3B1 0.823(13) . ?
O3B H3B2 0.824(12) . ?
O4B H4B1 0.838(13) . ?
O4B H4B2 0.820(12) . ?
N11B C12B 1.3577(12) . ?
N11B C19B 1.3848(12) . ?
N12B C19B 1.3553(12) . ?
N12B C18B 1.3584(12) . ?
N21B C22B 1.3557(13) . ?
N21B C29B 1.3858(12) . ?
N22B C29B 1.3489(13) . ?
N22B C28B 1.3627(12) . ?
C11B C12B 1.5025(13) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.3992(14) . ?
C13B C14B 1.3767(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3941(14) . ?
C14B H14B 0.9500 . ?
C15B C19B 1.4190(13) . ?
C15B C16B 1.4331(14) . ?
C16B C17B 1.3489(15) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.4528(14) . ?
C17B H17B 0.9500 . ?
C21B C22B 1.5034(14) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.4014(14) . ?
C23B C24B 1.3812(15) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3972(15) . ?
C24B H24B 0.9500 . ?
C25B C29B 1.4204(14) . ?
C25B C26B 1.4354(14) . ?
C26B C27B 1.3493(16) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.4572(15) . ?
C27B H27B 0.9500 . ?
C31B C33B 1.5340(16) . ?
C31B C32B 1.5390(16) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C41B C43B 1.5368(14) . ?
C41B C42B 1.5370(15) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C51B C53B 1.5304(15) . ?
C51B C52B 1.5307(15) . ?
C51B H51B 1.0000 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C61B C63B 1.5373(16) . ?
C61B C62B 1.5378(15) . ?
C61B H61B 1.0000 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
O1 H11 0.814(12) . ?
O1 H12 0.826(12) . ?
O2 H21 0.823(12) . ?
O2 H22 0.817(12) . ?
O3 H31 0.821(12) . ?
O3 H32 0.801(12) . ?
O4 H41 0.829(12) . ?
O4 H42 0.829(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Ru1A N21A 177.82(3) . . ?
N11A Ru1A O4A 83.95(3) . . ?
N21A Ru1A O4A 95.47(3) . . ?
N11A Ru1A O3A 97.34(3) . . ?
N21A Ru1A O3A 80.50(3) . . ?
O4A Ru1A O3A 82.16(3) . . ?
N11A Ru1A P1A 80.85(2) . . ?
N21A Ru1A P1A 101.28(2) . . ?
O4A Ru1A P1A 92.20(2) . . ?
O3A Ru1A P1A 174.24(2) . . ?
N11A Ru1A P2A 97.67(2) . . ?
N21A Ru1A P2A 82.66(2) . . ?
O4A Ru1A P2A 172.84(2) . . ?
O3A Ru1A P2A 90.71(2) . . ?
P1A Ru1A P2A 94.943(9) . . ?
C11A P1A C41A 100.94(5) . . ?
C11A P1A C31A 103.92(5) . . ?
C41A P1A C31A 104.70(5) . . ?
C11A P1A Ru1A 102.10(3) . . ?
C41A P1A Ru1A 119.13(3) . . ?
C31A P1A Ru1A 122.65(3) . . ?
C21A P2A C61A 101.98(5) . . ?
C21A P2A C51A 104.87(5) . . ?
C61A P2A C51A 100.66(5) . . ?
C21A P2A Ru1A 101.96(3) . . ?
C61A P2A Ru1A 127.01(3) . . ?
C51A P2A Ru1A 117.53(3) . . ?
Ru1A O3A H3A1 93.4(14) . . ?
Ru1A O3A H3A2 106.1(12) . . ?
H3A1 O3A H3A2 103.2(18) . . ?
Ru1A O4A H4A1 97.2(13) . . ?
Ru1A O4A H4A2 106.5(13) . . ?
H4A1 O4A H4A2 103.7(17) . . ?
C12A N11A C19A 117.39(8) . . ?
C12A N11A Ru1A 119.77(6) . . ?
C19A N11A Ru1A 122.57(6) . . ?
C19A N12A C18A 121.18(9) . . ?
C22A N21A C29A 117.00(8) . . ?
C22A N21A Ru1A 118.15(6) . . ?
C29A N21A Ru1A 124.33(6) . . ?
C29A N22A C28A 121.04(9) . . ?
C12A C11A P1A 108.37(6) . . ?
C12A C11A H11A 110.0 . . ?
P1A C11A H11A 110.0 . . ?
C12A C11A H11B 110.0 . . ?
P1A C11A H11B 110.0 . . ?
H11A C11A H11B 108.4 . . ?
N11A C12A C13A 123.20(9) . . ?
N11A C12A C11A 118.56(8) . . ?
C13A C12A C11A 118.19(9) . . ?
C14A C13A C12A 119.48(10) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C13A C14A C15A 119.25(9) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C19A 119.35(9) . . ?
C14A C15A C16A 123.46(9) . . ?
C19A C15A C16A 117.17(10) . . ?
C17A C16A C15A 120.49(10) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C16A C17A C18A 120.29(9) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A H17A 119.9 . . ?
O1A C18A N12A 120.07(10) . . ?
O1A C18A C17A 121.22(9) . . ?
N12A C18A C17A 118.70(10) . . ?
N12A C19A N11A 116.79(8) . . ?
N12A C19A C15A 121.99(9) . . ?
N11A C19A C15A 121.22(9) . . ?
C22A C21A P2A 110.37(7) . . ?
C22A C21A H21A 109.6 . . ?
P2A C21A H21A 109.6 . . ?
C22A C21A H21B 109.6 . . ?
P2A C21A H21B 109.6 . . ?
H21A C21A H21B 108.1 . . ?
N21A C22A C23A 123.34(9) . . ?
N21A C22A C21A 118.43(8) . . ?
C23A C22A C21A 118.16(9) . . ?
C24A C23A C22A 119.73(10) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C23A C24A C25A 118.89(9) . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A H24A 120.6 . . ?
C24A C25A C29A 119.55(9) . . ?
C24A C25A C26A 122.77(9) . . ?
C29A C25A C26A 117.62(10) . . ?
C27A C26A C25A 120.35(10) . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C26A C27A C28A 119.93(9) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
O2A C28A N22A 119.80(9) . . ?
O2A C28A C27A 120.81(9) . . ?
N22A C28A C27A 119.39(9) . . ?
N22A C29A N21A 117.08(8) . . ?
N22A C29A C25A 121.64(9) . . ?
N21A C29A C25A 121.27(9) . . ?
C33A C31A C32A 111.12(9) . . ?
C33A C31A P1A 114.66(7) . . ?
C32A C31A P1A 112.76(7) . . ?
C33A C31A H31A 105.8 . . ?
C32A C31A H31A 105.8 . . ?
P1A C31A H31A 105.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C42A C41A C43A 110.58(8) . . ?
C42A C41A P1A 113.51(7) . . ?
C43A C41A P1A 112.53(7) . . ?
C42A C41A H41A 106.6 . . ?
C43A C41A H41A 106.6 . . ?
P1A C41A H41A 106.6 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C53A C51A C52A 111.02(9) . . ?
C53A C51A P2A 113.47(7) . . ?
C52A C51A P2A 111.89(7) . . ?
C53A C51A H51A 106.7 . . ?
C52A C51A H51A 106.7 . . ?
P2A C51A H51A 106.7 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C62A C61A C63A 111.10(9) . . ?
C62A C61A P2A 112.22(7) . . ?
C63A C61A P2A 113.49(7) . . ?
C62A C61A H61A 106.5 . . ?
C63A C61A H61A 106.5 . . ?
P2A C61A H61A 106.5 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61A C63A H63A 109.5 . . ?
C61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
N21B Ru1B N11B 177.97(3) . . ?
N21B Ru1B O3B 97.43(3) . . ?
N11B Ru1B O3B 84.06(3) . . ?
N21B Ru1B O4B 82.11(3) . . ?
N11B Ru1B O4B 96.73(3) . . ?
O3B Ru1B O4B 82.84(3) . . ?
N21B Ru1B P2B 81.17(2) . . ?
N11B Ru1B P2B 97.24(2) . . ?
O3B Ru1B P2B 175.77(2) . . ?
O4B Ru1B P2B 93.00(2) . . ?
N21B Ru1B P1B 98.50(2) . . ?
N11B Ru1B P1B 82.91(2) . . ?
O3B Ru1B P1B 88.10(2) . . ?
O4B Ru1B P1B 170.91(2) . . ?
P2B Ru1B P1B 96.050(9) . . ?
C11B P1B C31B 104.88(5) . . ?
C11B P1B C41B 101.72(5) . . ?
C31B P1B C41B 101.17(5) . . ?
C11B P1B Ru1B 102.58(3) . . ?
C31B P1B Ru1B 117.83(3) . . ?
C41B P1B Ru1B 125.90(3) . . ?
C21B P2B C51B 103.65(5) . . ?
C21B P2B C61B 103.15(5) . . ?
C51B P2B C61B 104.55(5) . . ?
C21B P2B Ru1B 101.60(3) . . ?
C51B P2B Ru1B 121.48(3) . . ?
C61B P2B Ru1B 119.59(3) . . ?
Ru1B O3B H3B1 93.6(15) . . ?
Ru1B O3B H3B2 114.0(14) . . ?
H3B1 O3B H3B2 101.9(19) . . ?
Ru1B O4B H4B1 94.0(14) . . ?
Ru1B O4B H4B2 102.6(13) . . ?
H4B1 O4B H4B2 109.3(18) . . ?
C12B N11B C19B 116.85(8) . . ?
C12B N11B Ru1B 119.45(6) . . ?
C19B N11B Ru1B 123.65(6) . . ?
C19B N12B C18B 120.92(8) . . ?
C22B N21B C29B 117.43(8) . . ?
C22B N21B Ru1B 119.83(6) . . ?
C29B N21B Ru1B 122.38(6) . . ?
C29B N22B C28B 121.16(9) . . ?
C12B C11B P1B 111.79(7) . . ?
C12B C11B H11C 109.3 . . ?
P1B C11B H11C 109.3 . . ?
C12B C11B H11D 109.3 . . ?
P1B C11B H11D 109.3 . . ?
H11C C11B H11D 107.9 . . ?
N11B C12B C13B 123.39(9) . . ?
N11B C12B C11B 119.17(8) . . ?
C13B C12B C11B 117.17(8) . . ?
C14B C13B C12B 119.61(9) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 118.74(9) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B H14B 120.6 . . ?
C14B C15B C19B 119.44(9) . . ?
C14B C15B C16B 122.89(9) . . ?
C19B C15B C16B 117.67(9) . . ?
C17B C16B C15B 120.20(9) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16B C17B C18B 119.94(9) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
O1B C18B N12B 119.58(9) . . ?
O1B C18B C17B 120.90(9) . . ?
N12B C18B C17B 119.52(9) . . ?
N12B C19B N11B 117.11(8) . . ?
N12B C19B C15B 121.48(9) . . ?
N11B C19B C15B 121.40(9) . . ?
C22B C21B P2B 109.01(7) . . ?
C22B C21B H21C 109.9 . . ?
P2B C21B H21C 109.9 . . ?
C22B C21B H21D 109.9 . . ?
P2B C21B H21D 109.9 . . ?
H21C C21B H21D 108.3 . . ?
N21B C22B C23B 122.98(9) . . ?
N21B C22B C21B 117.83(8) . . ?
C23B C22B C21B 119.18(9) . . ?
C24B C23B C22B 120.03(10) . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 118.54(9) . . ?
C23B C24B H24B 120.7 . . ?
C25B C24B H24B 120.7 . . ?
C24B C25B C29B 119.57(9) . . ?
C24B C25B C26B 123.38(9) . . ?
C29B C25B C26B 117.03(9) . . ?
C27B C26B C25B 120.26(10) . . ?
C27B C26B H26B 119.9 . . ?
C25B C26B H26B 119.9 . . ?
C26B C27B C28B 120.54(9) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
O2B C28B N22B 119.96(9) . . ?
O2B C28B C27B 121.39(9) . . ?
N22B C28B C27B 118.64(9) . . ?
N22B C29B N21B 116.33(9) . . ?
N22B C29B C25B 122.29(9) . . ?
N21B C29B C25B 121.37(9) . . ?
C33B C31B C32B 110.06(9) . . ?
C33B C31B P1B 114.15(8) . . ?
C32B C31B P1B 112.69(8) . . ?
C33B C31B H31B 106.5 . . ?
C32B C31B H31B 106.5 . . ?
P1B C31B H31B 106.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C43B C41B C42B 110.44(8) . . ?
C43B C41B P1B 113.84(7) . . ?
C42B C41B P1B 112.75(7) . . ?
C43B C41B H41B 106.4 . . ?
C42B C41B H41B 106.4 . . ?
P1B C41B H41B 106.4 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C53B C51B C52B 109.78(8) . . ?
C53B C51B P2B 115.20(8) . . ?
C52B C51B P2B 112.59(7) . . ?
C53B C51B H51B 106.2 . . ?
C52B C51B H51B 106.2 . . ?
P2B C51B H51B 106.2 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C63B C61B C62B 109.89(9) . . ?
C63B C61B P2B 111.93(7) . . ?
C62B C61B P2B 112.99(7) . . ?
C63B C61B H61B 107.2 . . ?
C62B C61B H61B 107.2 . . ?
P2B C61B H61B 107.2 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61B C63B H63D 109.5 . . ?
C61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
H11 O1 H12 104.1(19) . . ?
H21 O2 H22 107.5(18) . . ?
H31 O3 H32 111.3(18) . . ?
H41 O4 H42 101.4(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41A P1A C11A C12A -90.59(7) . . . . ?
C31A P1A C11A C12A 161.11(7) . . . . ?
Ru1A P1A C11A C12A 32.68(7) . . . . ?
C19A N11A C12A C13A -2.82(14) . . . . ?
Ru1A N11A C12A C13A -176.98(7) . . . . ?
C19A N11A C12A C11A 174.55(8) . . . . ?
Ru1A N11A C12A C11A 0.39(11) . . . . ?
P1A C11A C12A N11A -23.36(11) . . . . ?
P1A C11A C12A C13A 154.14(8) . . . . ?
N11A C12A C13A C14A 3.43(15) . . . . ?
C11A C12A C13A C14A -173.95(9) . . . . ?
C12A C13A C14A C15A -0.99(15) . . . . ?
C13A C14A C15A C19A -1.75(15) . . . . ?
C13A C14A C15A C16A -179.92(10) . . . . ?
C14A C15A C16A C17A 179.45(10) . . . . ?
C19A C15A C16A C17A 1.24(15) . . . . ?
C15A C16A C17A C18A 1.09(15) . . . . ?
C19A N12A C18A O1A -173.69(9) . . . . ?
C19A N12A C18A C17A 5.15(14) . . . . ?
C16A C17A C18A O1A 174.54(10) . . . . ?
C16A C17A C18A N12A -4.29(15) . . . . ?
C18A N12A C19A N11A 176.11(9) . . . . ?
C18A N12A C19A C15A -2.86(14) . . . . ?
C12A N11A C19A N12A -179.06(8) . . . . ?
Ru1A N11A C19A N12A -5.08(12) . . . . ?
C12A N11A C19A C15A -0.09(13) . . . . ?
Ru1A N11A C19A C15A 173.90(7) . . . . ?
C14A C15A C19A N12A -178.73(9) . . . . ?
C16A C15A C19A N12A -0.44(14) . . . . ?
C14A C15A C19A N11A 2.35(14) . . . . ?
C16A C15A C19A N11A -179.36(9) . . . . ?
C61A P2A C21A C22A 161.37(7) . . . . ?
C51A P2A C21A C22A -94.03(8) . . . . ?
Ru1A P2A C21A C22A 29.00(7) . . . . ?
C29A N21A C22A C23A 5.16(14) . . . . ?
Ru1A N21A C22A C23A -166.94(8) . . . . ?
C29A N21A C22A C21A -171.54(8) . . . . ?
Ru1A N21A C22A C21A 16.36(11) . . . . ?
P2A C21A C22A N21A -31.09(11) . . . . ?
P2A C21A C22A C23A 152.03(8) . . . . ?
N21A C22A C23A C24A -1.99(16) . . . . ?
C21A C22A C23A C24A 174.72(10) . . . . ?
C22A C23A C24A C25A -1.74(17) . . . . ?
C23A C24A C25A C29A 2.04(16) . . . . ?
C23A C24A C25A C26A -174.95(11) . . . . ?
C24A C25A C26A C27A 176.12(11) . . . . ?
C29A C25A C26A C27A -0.93(16) . . . . ?
C25A C26A C27A C28A 0.77(16) . . . . ?
C29A N22A C28A O2A 178.23(9) . . . . ?
C29A N22A C28A C27A -2.03(14) . . . . ?
C26A C27A C28A O2A -179.57(10) . . . . ?
C26A C27A C28A N22A 0.70(15) . . . . ?
C28A N22A C29A N21A -176.95(9) . . . . ?
C28A N22A C29A C25A 1.89(15) . . . . ?
C22A N21A C29A N22A 174.11(9) . . . . ?
Ru1A N21A C29A N22A -14.33(12) . . . . ?
C22A N21A C29A C25A -4.73(14) . . . . ?
Ru1A N21A C29A C25A 166.83(7) . . . . ?
C24A C25A C29A N22A -177.54(10) . . . . ?
C26A C25A C29A N22A -0.39(15) . . . . ?
C24A C25A C29A N21A 1.25(15) . . . . ?
C26A C25A C29A N21A 178.40(9) . . . . ?
C11A P1A C31A C33A 55.92(9) . . . . ?
C41A P1A C31A C33A -49.56(9) . . . . ?
Ru1A P1A C31A C33A 170.47(6) . . . . ?
C11A P1A C31A C32A -175.58(7) . . . . ?
C41A P1A C31A C32A 78.93(8) . . . . ?
Ru1A P1A C31A C32A -61.04(8) . . . . ?
C11A P1A C41A C42A 175.74(7) . . . . ?
C31A P1A C41A C42A -76.57(8) . . . . ?
Ru1A P1A C41A C42A 65.12(8) . . . . ?
C11A P1A C41A C43A 49.19(8) . . . . ?
C31A P1A C41A C43A 156.89(7) . . . . ?
Ru1A P1A C41A C43A -61.43(8) . . . . ?
C21A P2A C51A C53A 32.95(9) . . . . ?
C61A P2A C51A C53A 138.53(8) . . . . ?
Ru1A P2A C51A C53A -79.39(8) . . . . ?
C21A P2A C51A C52A 159.53(7) . . . . ?
C61A P2A C51A C52A -94.89(8) . . . . ?
Ru1A P2A C51A C52A 47.19(8) . . . . ?
C21A P2A C61A C62A 166.27(8) . . . . ?
C51A P2A C61A C62A 58.40(8) . . . . ?
Ru1A P2A C61A C62A -78.56(8) . . . . ?
C21A P2A C61A C63A 39.29(9) . . . . ?
C51A P2A C61A C63A -68.58(8) . . . . ?
Ru1A P2A C61A C63A 154.45(6) . . . . ?
C31B P1B C11B C12B -102.44(7) . . . . ?
C41B P1B C11B C12B 152.50(7) . . . . ?
Ru1B P1B C11B C12B 21.21(7) . . . . ?
C19B N11B C12B C13B 1.19(14) . . . . ?
Ru1B N11B C12B C13B 178.87(7) . . . . ?
C19B N11B C12B C11B -172.73(8) . . . . ?
Ru1B N11B C12B C11B 4.95(11) . . . . ?
P1B C11B C12B N11B -18.35(11) . . . . ?
P1B C11B C12B C13B 167.35(7) . . . . ?
N11B C12B C13B C14B -6.26(15) . . . . ?
C11B C12B C13B C14B 167.77(9) . . . . ?
C12B C13B C14B C15B 4.25(14) . . . . ?
C13B C14B C15B C19B 2.30(14) . . . . ?
C13B C14B C15B C16B -178.63(9) . . . . ?
C14B C15B C16B C17B -176.69(10) . . . . ?
C19B C15B C16B C17B 2.40(14) . . . . ?
C15B C16B C17B C18B 2.19(15) . . . . ?
C19B N12B C18B O1B -178.92(9) . . . . ?
C19B N12B C18B C17B 1.12(14) . . . . ?
C16B C17B C18B O1B 175.95(9) . . . . ?
C16B C17B C18B N12B -4.09(14) . . . . ?
C18B N12B C19B N11B -175.21(8) . . . . ?
C18B N12B C19B C15B 3.68(14) . . . . ?
C12B N11B C19B N12B -175.47(8) . . . . ?
Ru1B N11B C19B N12B 6.96(12) . . . . ?
C12B N11B C19B C15B 5.64(13) . . . . ?
Ru1B N11B C19B C15B -171.93(7) . . . . ?
C14B C15B C19B N12B 173.67(9) . . . . ?
C16B C15B C19B N12B -5.45(14) . . . . ?
C14B C15B C19B N11B -7.49(14) . . . . ?
C16B C15B C19B N11B 173.39(9) . . . . ?
C51B P2B C21B C22B 160.14(7) . . . . ?
C61B P2B C21B C22B -91.06(7) . . . . ?
Ru1B P2B C21B C22B 33.39(7) . . . . ?
C29B N21B C22B C23B -3.09(14) . . . . ?
Ru1B N21B C22B C23B -176.41(8) . . . . ?
C29B N21B C22B C21B 175.83(8) . . . . ?
Ru1B N21B C22B C21B 2.51(11) . . . . ?
P2B C21B C22B N21B -25.18(11) . . . . ?
P2B C21B C22B C23B 153.78(8) . . . . ?
N21B C22B C23B C24B 1.41(16) . . . . ?
C21B C22B C23B C24B -177.50(10) . . . . ?
C22B C23B C24B C25B 0.89(16) . . . . ?
C23B C24B C25B C29B -1.34(15) . . . . ?
C23B C24B C25B C26B 177.03(10) . . . . ?
C24B C25B C26B C27B -176.87(10) . . . . ?
C29B C25B C26B C27B 1.54(15) . . . . ?
C25B C26B C27B C28B -0.27(16) . . . . ?
C29B N22B C28B O2B -175.86(9) . . . . ?
C29B N22B C28B C27B 3.22(14) . . . . ?
C26B C27B C28B O2B 176.95(10) . . . . ?
C26B C27B C28B N22B -2.12(15) . . . . ?
C28B N22B C29B N21B 176.51(9) . . . . ?
C28B N22B C29B C25B -1.96(15) . . . . ?
C22B N21B C29B N22B -175.92(9) . . . . ?
Ru1B N21B C29B N22B -2.78(12) . . . . ?
C22B N21B C29B C25B 2.56(13) . . . . ?
Ru1B N21B C29B C25B 175.70(7) . . . . ?
C24B C25B C29B N22B 177.99(9) . . . . ?
C26B C25B C29B N22B -0.47(14) . . . . ?
C24B C25B C29B N21B -0.40(14) . . . . ?
C26B C25B C29B N21B -178.87(9) . . . . ?
C11B P1B C31B C33B 39.17(9) . . . . ?
C41B P1B C31B C33B 144.63(8) . . . . ?
Ru1B P1B C31B C33B -74.10(8) . . . . ?
C11B P1B C31B C32B 165.68(8) . . . . ?
C41B P1B C31B C32B -88.85(8) . . . . ?
Ru1B P1B C31B C32B 52.41(9) . . . . ?
C11B P1B C41B C43B 40.32(8) . . . . ?
C31B P1B C41B C43B -67.64(8) . . . . ?
Ru1B P1B C41B C43B 155.45(6) . . . . ?
C11B P1B C41B C42B 167.14(7) . . . . ?
C31B P1B C41B C42B 59.18(8) . . . . ?
Ru1B P1B C41B C42B -77.73(8) . . . . ?
C21B P2B C51B C53B 47.25(8) . . . . ?
C61B P2B C51B C53B -60.50(8) . . . . ?
Ru1B P2B C51B C53B 160.29(6) . . . . ?
C21B P2B C51B C52B 174.17(7) . . . . ?
C61B P2B C51B C52B 66.42(8) . . . . ?
Ru1B P2B C51B C52B -72.78(8) . . . . ?
C21B P2B C61B C63B 44.05(8) . . . . ?
C51B P2B C61B C63B 152.17(7) . . . . ?
Ru1B P2B C61B C63B -67.68(8) . . . . ?
C21B P2B C61B C62B 168.75(7) . . . . ?
C51B P2B C61B C62B -83.13(8) . . . . ?
Ru1B P2B C61B C62B 57.02(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H11 O2A 0.814(12) 1.988(13) 2.7867(13) 167(2) . yes
O1 H12 O1B 0.826(12) 1.933(13) 2.7510(11) 170(2) . yes
O3 H31 O1A 0.821(12) 2.028(13) 2.8345(12) 167.2(18) . yes
O3 H32 O1 0.801(12) 1.986(13) 2.7622(13) 163.0(19) . yes
O2 H21 O2A 0.823(12) 2.027(13) 2.8325(11) 166.2(18) . yes
O2 H22 O1B 0.817(12) 1.930(13) 2.7386(12) 170.1(19) . yes
O4 H41 O2 0.829(12) 1.905(13) 2.7271(12) 172(2) . yes
O4 H42 O2B 0.829(12) 2.030(12) 2.8573(12) 175.4(18) . yes
O3A H3A1 N12A 0.838(13) 1.752(13) 2.5721(11) 166(2) . yes
O3A H3A2 O3 0.821(12) 2.186(15) 2.8301(11) 135.3(16) . yes
O4A H4A1 N22A 0.833(12) 1.739(13) 2.5545(11) 165.7(19) . yes
O4A H4A2 O3 0.819(12) 2.228(14) 2.9672(11) 150.1(17) . yes
O3B H3B1 N22B 0.823(13) 1.774(14) 2.5779(11) 165(2) . yes
O3B H3B2 O4 0.824(12) 1.989(15) 2.7000(11) 144.0(18) . yes
O4B H4B1 N12B 0.838(13) 1.709(13) 2.5336(11) 168(2) . yes
O4B H4B2 N22B 0.820(12) 2.431(16) 3.0400(11) 131.8(16) . yes

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.062

