# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jk378a
_database_code_depnum_ccdc_archive 'CCDC 1890854'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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         'C32 H46 Cl N3 O P2 Ru'
_chemical_formula_sum            'C32 H46 Cl N3 O P2 Ru'
_exptl_crystal_recrystallization_method 
'vapor diffusion of hexane into a DCM solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         687.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   9.61551(16)
_cell_length_b                   22.9604(3)
_cell_length_c                   15.1753(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.4479(19)
_cell_angle_gamma                90
_cell_volume                     3229.31(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    37339
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      75.1100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    5.850
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.630
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.190
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_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            57657
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.583
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6003
_reflns_number_gt                5704
_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)
;
_computing_publication_material  '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)+(0.0833P)²+4.9949P] 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         6003
_refine_ls_number_parameters     458
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_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 0.63338(3) 0.67211(2) 0.18193(2) 0.02305(12) Uani 1 1 d D . . . .
H1 H 0.488(3) 0.7022(16) 0.168(3) 0.033(11) Uiso 1 1 d D . . . .
Cl1 Cl 0.87847(9) 0.62295(4) 0.23268(7) 0.0349(2) Uani 1 1 d . . . . .
P1 P 0.71888(10) 0.76404(4) 0.15836(7) 0.0325(2) Uani 1 1 d D U . . .
C511 C 0.9219(8) 0.7689(3) 0.1967(7) 0.0357(19) Uani 0.608(12) 1 d D U P A 1
H511 H 0.953292 0.739790 0.247003 0.043 Uiso 0.608(12) 1 calc R U P A 1
C512 C 0.9867(9) 0.8271(3) 0.2367(6) 0.052(2) Uani 0.608(12) 1 d D U P A 1
H51A H 0.942668 0.858819 0.195388 0.077 Uiso 0.608(12) 1 calc R U P A 1
H51B H 1.091063 0.826739 0.243912 0.077 Uiso 0.608(12) 1 calc R U P A 1
H51C H 0.967941 0.833094 0.296441 0.077 Uiso 0.608(12) 1 calc R U P A 1
C513 C 0.9849(15) 0.7482(9) 0.1199(9) 0.049(3) Uani 0.608(12) 1 d D U P A 1
H51D H 0.949130 0.708921 0.100849 0.073 Uiso 0.608(12) 1 calc R U P A 1
H51E H 1.090399 0.747382 0.141747 0.073 Uiso 0.608(12) 1 calc R U P A 1
H51F H 0.955603 0.774816 0.067803 0.073 Uiso 0.608(12) 1 calc R U P A 1
C521 C 0.9051(11) 0.7857(6) 0.1586(9) 0.036(3) Uani 0.392(12) 1 d D U P A 2
H521 H 0.907104 0.827741 0.141806 0.043 Uiso 0.392(12) 1 calc R U P A 2
C522 C 0.9993(11) 0.7758(5) 0.2569(7) 0.039(3) Uani 0.392(12) 1 d D U P A 2
H52A H 0.964679 0.800625 0.299192 0.058 Uiso 0.392(12) 1 calc R U P A 2
H52B H 1.099780 0.785703 0.260323 0.058 Uiso 0.392(12) 1 calc R U P A 2
H52C H 0.993420 0.734872 0.273785 0.058 Uiso 0.392(12) 1 calc R U P A 2
C523 C 0.961(2) 0.7481(14) 0.0919(13) 0.042(5) Uani 0.392(12) 1 d D U P A 2
H52D H 1.061725 0.758457 0.096128 0.063 Uiso 0.392(12) 1 calc R U P A 2
H52E H 0.902093 0.754846 0.029357 0.063 Uiso 0.392(12) 1 calc R U P A 2
H52F H 0.955949 0.706863 0.107502 0.063 Uiso 0.392(12) 1 calc R U P A 2
P2 P 0.53530(9) 0.59792(3) 0.24864(6) 0.02322(19) Uani 1 1 d . . . . .
O1 O 0.5448(3) 0.62907(11) -0.01129(17) 0.0362(6) Uani 1 1 d . . . . .
N1 N 0.6763(3) 0.70533(12) 0.3202(2) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.8129(4) 0.52662(14) 0.5148(2) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.5825(4) 0.64533(15) 0.0641(3) 0.0294(8) Uani 1 1 d . . . . .
C11 C 0.6778(4) 0.80358(15) 0.2553(3) 0.0335(8) Uani 1 1 d . . . . .
H11 H 0.744737 0.837576 0.271712 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7054(4) 0.76273(15) 0.3362(3) 0.0295(8) Uani 1 1 d . . . . .
C13 C 0.7504(4) 0.78424(16) 0.4253(3) 0.0362(9) Uani 1 1 d . . . . .
H13 H 0.775521 0.824122 0.435985 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7579(4) 0.74700(17) 0.4974(3) 0.0378(9) Uani 1 1 d . . . . .
H14 H 0.788412 0.760965 0.558450 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7209(4) 0.68916(17) 0.4805(3) 0.0348(8) Uani 1 1 d . . . . .
H15 H 0.722602 0.663481 0.529809 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6812(4) 0.66853(14) 0.3910(3) 0.0258(7) Uani 1 1 d . . . . .
C17 C 0.6459(4) 0.60510(14) 0.3694(2) 0.0243(7) Uani 1 1 d . . . . .
H17 H 0.739981 0.585735 0.371858 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5844(4) 0.57297(16) 0.4404(2) 0.0307(8) Uani 1 1 d . . . . .
H21A H 0.514614 0.599020 0.458327 0.037 Uiso 1 1 calc R U . . .
H21B H 0.530577 0.538317 0.410637 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6958(4) 0.55334(15) 0.5265(2) 0.0289(7) Uani 1 1 d . . . . .
C23 C 0.6738(4) 0.56159(17) 0.6127(3) 0.0345(8) Uani 1 1 d . . . . .
H23 H 0.590393 0.581437 0.619133 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7749(4) 0.54054(17) 0.6889(2) 0.0337(8) Uani 1 1 d . . . . .
H24 H 0.762241 0.545980 0.748333 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8946(4) 0.51149(16) 0.6771(2) 0.0317(8) Uani 1 1 d . . . . .
H25 H 0.964597 0.495603 0.727874 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9095(4) 0.50623(16) 0.5894(3) 0.0344(8) Uani 1 1 d . . . . .
H26 H 0.992870 0.487093 0.581386 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5204(5) 0.82603(15) 0.2346(3) 0.0349(9) Uani 1 1 d D U . . .
H31A H 0.499975 0.851727 0.180315 0.042 Uiso 0.51(4) 1 calc R U P B 1
H31B H 0.453078 0.792590 0.220566 0.042 Uiso 0.51(4) 1 calc R U P B 1
H31C H 0.503481 0.854694 0.184159 0.042 Uiso 0.49(4) 1 calc R U P B 2
H31D H 0.453369 0.793008 0.214087 0.042 Uiso 0.49(4) 1 calc R U P B 2
N31 N 0.581(3) 0.9065(10) 0.3384(17) 0.033(3) Uani 0.51(4) 1 d D U P B 1
C312 C 0.496(4) 0.8592(15) 0.315(2) 0.029(3) Uani 0.51(4) 1 d D U P B 1
C313 C 0.396(3) 0.8435(11) 0.3585(16) 0.041(4) Uani 0.51(4) 1 d D U P B 1
H313 H 0.334287 0.811266 0.336993 0.049 Uiso 0.51(4) 1 calc R U P B 1
C314 C 0.383(2) 0.8748(11) 0.4355(12) 0.041(3) Uani 0.51(4) 1 d D U P B 1
H314 H 0.317999 0.862841 0.469488 0.049 Uiso 0.51(4) 1 calc R U P B 1
C315 C 0.467(2) 0.9234(10) 0.4596(11) 0.039(4) Uani 0.51(4) 1 d D U P B 1
H315 H 0.457317 0.947845 0.507992 0.047 Uiso 0.51(4) 1 calc R U P B 1
C316 C 0.566(2) 0.9359(8) 0.4127(13) 0.034(3) Uani 0.51(4) 1 d D U P B 1
H316 H 0.629749 0.967577 0.433673 0.040 Uiso 0.51(4) 1 calc R U P B 1
N32 N 0.566(3) 0.9016(10) 0.3510(16) 0.034(3) Uani 0.49(4) 1 d D U P B 2
C322 C 0.488(5) 0.8542(15) 0.317(2) 0.033(4) Uani 0.49(4) 1 d D U P B 2
C323 C 0.385(3) 0.8313(10) 0.3531(15) 0.031(3) Uani 0.49(4) 1 d D U P B 2
H323 H 0.337318 0.796245 0.329471 0.037 Uiso 0.49(4) 1 calc R U P B 2
C324 C 0.352(2) 0.8602(10) 0.4256(14) 0.041(3) Uani 0.49(4) 1 d D U P B 2
H324 H 0.276451 0.846604 0.449720 0.049 Uiso 0.49(4) 1 calc R U P B 2
C325 C 0.431(3) 0.9086(10) 0.4616(11) 0.038(3) Uani 0.49(4) 1 d D U P B 2
H325 H 0.412548 0.928122 0.512629 0.045 Uiso 0.49(4) 1 calc R U P B 2
C326 C 0.534(3) 0.9282(9) 0.4238(14) 0.043(4) Uani 0.49(4) 1 d D U P B 2
H326 H 0.586873 0.962019 0.448916 0.052 Uiso 0.49(4) 1 calc R U P B 2
C41 C 0.6265(5) 0.80734(17) 0.0566(3) 0.0392(9) Uani 1 1 d . . . . .
H41 H 0.523015 0.809218 0.057457 0.047 Uiso 1 1 calc R U . . .
C42 C 0.6266(6) 0.7779(2) -0.0339(3) 0.0544(13) Uani 1 1 d . . . . .
H42A H 0.567196 0.800650 -0.084851 0.082 Uiso 1 1 calc R U . . .
H42B H 0.586922 0.738515 -0.035284 0.082 Uiso 1 1 calc R U . . .
H42C H 0.725617 0.775777 -0.039578 0.082 Uiso 1 1 calc R U . . .
C43 C 0.6758(7) 0.8710(2) 0.0555(4) 0.0591(14) Uani 1 1 d . . . . .
H43A H 0.688250 0.888188 0.116203 0.089 Uiso 1 1 calc R U . . .
H43B H 0.602813 0.893069 0.010439 0.089 Uiso 1 1 calc R U . . .
H43C H 0.767668 0.872344 0.039087 0.089 Uiso 1 1 calc R U . . .
C61 C 0.3463(4) 0.60568(16) 0.2552(2) 0.0296(7) Uani 1 1 d . . . . .
H61 H 0.329119 0.575020 0.297875 0.036 Uiso 1 1 calc R U . . .
C62 C 0.2386(4) 0.59553(17) 0.1625(3) 0.0346(8) Uani 1 1 d . . . . .
H62A H 0.256976 0.623338 0.117910 0.052 Uiso 1 1 calc R U . . .
H62B H 0.140238 0.600991 0.168170 0.052 Uiso 1 1 calc R U . . .
H62C H 0.249259 0.555737 0.141853 0.052 Uiso 1 1 calc R U . . .
C63 C 0.3180(4) 0.66482(17) 0.2936(3) 0.0350(9) Uani 1 1 d . . . . .
H63A H 0.383398 0.669988 0.354735 0.053 Uiso 1 1 calc R U . . .
H63B H 0.217846 0.666452 0.297307 0.053 Uiso 1 1 calc R U . . .
H63C H 0.334470 0.695899 0.253251 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5444(4) 0.51959(15) 0.2204(2) 0.0311(8) Uani 1 1 d . . . . .
H71 H 0.464970 0.499070 0.238966 0.037 Uiso 1 1 calc R U . . .
C72 C 0.6865(5) 0.49043(17) 0.2699(3) 0.0410(9) Uani 1 1 d . . . . .
H72A H 0.767145 0.512153 0.257822 0.061 Uiso 1 1 calc R U . . .
H72B H 0.687553 0.450345 0.247945 0.061 Uiso 1 1 calc R U . . .
H72C H 0.695838 0.490079 0.335837 0.061 Uiso 1 1 calc R U . . .
C73 C 0.5189(5) 0.51137(17) 0.1171(3) 0.0398(9) Uani 1 1 d . . . . .
H73A H 0.432940 0.533226 0.084737 0.060 Uiso 1 1 calc R U . . .
H73B H 0.504685 0.469919 0.101996 0.060 Uiso 1 1 calc R U . . .
H73C H 0.602863 0.525705 0.098527 0.060 Uiso 1 1 calc R U . . .


_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 C1 1.830(4) . ?
Ru1 N1 2.167(3) . ?
Ru1 P2 2.3075(9) . ?
Ru1 P1 2.3271(9) . ?
Ru1 Cl1 2.5406(9) . ?
Ru1 H1 1.523(19) . ?
P1 C41 1.853(4) . ?
P1 C521 1.858(10) . ?
P1 C11 1.859(4) . ?
P1 C511 1.886(7) . ?
C511 C513 1.526(11) . ?
C511 C512 1.530(9) . ?
C511 H511 1.0000 . ?
C512 H51A 0.9800 . ?
C512 H51B 0.9800 . ?
C512 H51C 0.9800 . ?
C513 H51D 0.9800 . ?
C513 H51E 0.9800 . ?
C513 H51F 0.9800 . ?
C521 C523 1.534(15) . ?
C521 C522 1.543(13) . ?
C521 H521 1.0000 . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
P2 C61 1.854(4) . ?
P2 C71 1.856(4) . ?
P2 C17 1.864(3) . ?
O1 C1 1.166(5) . ?
N1 C12 1.356(4) . ?
N1 C16 1.357(5) . ?
N2 C22 1.335(5) . ?
N2 C26 1.343(5) . ?
C11 C12 1.512(5) . ?
C11 C31 1.550(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.395(5) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.511(5) . ?
C17 C21 1.547(5) . ?
C17 H17 1.0000 . ?
C21 C22 1.521(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.393(5) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C312 1.508(10) . ?
C31 C322 1.509(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
N31 C312 1.347(11) . ?
N31 C316 1.351(12) . ?
C312 C313 1.353(12) . ?
C313 C314 1.406(14) . ?
C313 H313 0.9500 . ?
C314 C315 1.371(14) . ?
C314 H314 0.9500 . ?
C315 C316 1.359(13) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
N32 C322 1.346(12) . ?
N32 C326 1.368(13) . ?
C322 C323 1.354(12) . ?
C323 C324 1.394(13) . ?
C323 H323 0.9500 . ?
C324 C325 1.373(14) . ?
C324 H324 0.9500 . ?
C325 C326 1.350(14) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C41 C42 1.530(6) . ?
C41 C43 1.538(5) . ?
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 . ?
C61 C62 1.527(5) . ?
C61 C63 1.531(5) . ?
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 C72 1.527(6) . ?
C71 C73 1.532(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
C1 Ru1 N1 175.61(13) . . ?
C1 Ru1 P2 98.43(11) . . ?
N1 Ru1 P2 80.19(8) . . ?
C1 Ru1 P1 99.67(11) . . ?
N1 Ru1 P1 81.13(8) . . ?
P2 Ru1 P1 159.96(3) . . ?
C1 Ru1 Cl1 97.56(11) . . ?
N1 Ru1 Cl1 86.61(8) . . ?
P2 Ru1 Cl1 89.63(3) . . ?
P1 Ru1 Cl1 96.45(3) . . ?
C1 Ru1 H1 91.3(16) . . ?
N1 Ru1 H1 84.5(16) . . ?
P2 Ru1 H1 85.8(16) . . ?
P1 Ru1 H1 85.2(15) . . ?
Cl1 Ru1 H1 170.6(16) . . ?
C41 P1 C521 96.1(5) . . ?
C41 P1 C11 104.01(18) . . ?
C521 P1 C11 106.0(4) . . ?
C41 P1 C511 116.9(3) . . ?
C11 P1 C511 98.5(3) . . ?
C41 P1 Ru1 120.29(14) . . ?
C521 P1 Ru1 128.5(4) . . ?
C11 P1 Ru1 99.39(12) . . ?
C511 P1 Ru1 112.7(3) . . ?
C513 C511 C512 111.9(10) . . ?
C513 C511 P1 109.6(7) . . ?
C512 C511 P1 117.0(6) . . ?
C513 C511 H511 105.8 . . ?
C512 C511 H511 105.8 . . ?
P1 C511 H511 105.8 . . ?
C511 C512 H51A 109.5 . . ?
C511 C512 H51B 109.5 . . ?
H51A C512 H51B 109.5 . . ?
C511 C512 H51C 109.5 . . ?
H51A C512 H51C 109.5 . . ?
H51B C512 H51C 109.5 . . ?
C511 C513 H51D 109.5 . . ?
C511 C513 H51E 109.5 . . ?
H51D C513 H51E 109.5 . . ?
C511 C513 H51F 109.5 . . ?
H51D C513 H51F 109.5 . . ?
H51E C513 H51F 109.5 . . ?
C523 C521 C522 109.7(11) . . ?
C523 C521 P1 110.9(11) . . ?
C522 C521 P1 106.3(8) . . ?
C523 C521 H521 110.0 . . ?
C522 C521 H521 110.0 . . ?
P1 C521 H521 110.0 . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
H52A C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
H52D C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C61 P2 C71 102.28(17) . . ?
C61 P2 C17 104.44(15) . . ?
C71 P2 C17 105.26(16) . . ?
C61 P2 Ru1 118.25(12) . . ?
C71 P2 Ru1 124.32(13) . . ?
C17 P2 Ru1 99.97(11) . . ?
C12 N1 C16 120.1(3) . . ?
C12 N1 Ru1 119.5(2) . . ?
C16 N1 Ru1 120.3(2) . . ?
C22 N2 C26 117.8(3) . . ?
O1 C1 Ru1 177.4(3) . . ?
C12 C11 C31 108.7(3) . . ?
C12 C11 P1 108.2(2) . . ?
C31 C11 P1 113.9(3) . . ?
C12 C11 H11 108.7 . . ?
C31 C11 H11 108.7 . . ?
P1 C11 H11 108.7 . . ?
N1 C12 C13 120.9(4) . . ?
N1 C12 C11 118.3(3) . . ?
C13 C12 C11 120.6(3) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N1 C16 C15 120.2(3) . . ?
N1 C16 C17 118.0(3) . . ?
C15 C16 C17 121.8(3) . . ?
C16 C17 C21 114.5(3) . . ?
C16 C17 P2 109.6(2) . . ?
C21 C17 P2 114.7(2) . . ?
C16 C17 H17 105.7 . . ?
C21 C17 H17 105.7 . . ?
P2 C17 H17 105.7 . . ?
C22 C21 C17 115.3(3) . . ?
C22 C21 H21A 108.4 . . ?
C17 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C17 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
N2 C22 C23 122.1(3) . . ?
N2 C22 C21 116.6(3) . . ?
C23 C22 C21 121.2(3) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
N2 C26 C25 123.8(4) . . ?
N2 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C312 C31 C11 111.1(19) . . ?
C322 C31 C11 112(2) . . ?
C312 C31 H31A 109.4 . . ?
C11 C31 H31A 109.4 . . ?
C312 C31 H31B 109.4 . . ?
C11 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C322 C31 H31C 109.1 . . ?
C11 C31 H31C 109.1 . . ?
C322 C31 H31D 109.1 . . ?
C11 C31 H31D 109.1 . . ?
H31C C31 H31D 107.8 . . ?
C312 N31 C316 115.7(12) . . ?
N31 C312 C313 123.0(11) . . ?
N31 C312 C31 114.1(11) . . ?
C313 C312 C31 123.0(12) . . ?
C312 C313 C314 120.1(12) . . ?
C312 C313 H313 119.9 . . ?
C314 C313 H313 119.9 . . ?
C315 C314 C313 117.4(12) . . ?
C315 C314 H314 121.3 . . ?
C313 C314 H314 121.3 . . ?
C316 C315 C314 118.6(11) . . ?
C316 C315 H315 120.7 . . ?
C314 C315 H315 120.7 . . ?
N31 C316 C315 124.9(12) . . ?
N31 C316 H316 117.5 . . ?
C315 C316 H316 117.5 . . ?
C322 N32 C326 116.8(13) . . ?
N32 C322 C323 123.2(11) . . ?
N32 C322 C31 116.6(13) . . ?
C323 C322 C31 120.2(12) . . ?
C322 C323 C324 118.8(12) . . ?
C322 C323 H323 120.6 . . ?
C324 C323 H323 120.6 . . ?
C325 C324 C323 118.8(12) . . ?
C325 C324 H324 120.6 . . ?
C323 C324 H324 120.6 . . ?
C326 C325 C324 119.4(11) . . ?
C326 C325 H325 120.3 . . ?
C324 C325 H325 120.3 . . ?
C325 C326 N32 122.9(13) . . ?
C325 C326 H326 118.5 . . ?
N32 C326 H326 118.5 . . ?
C42 C41 C43 109.6(4) . . ?
C42 C41 P1 113.4(3) . . ?
C43 C41 P1 116.0(3) . . ?
C42 C41 H41 105.6 . . ?
C43 C41 H41 105.6 . . ?
P1 C41 H41 105.6 . . ?
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 . . ?
C62 C61 C63 109.9(3) . . ?
C62 C61 P2 111.7(3) . . ?
C63 C61 P2 112.5(3) . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
P2 C61 H61 107.5 . . ?
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 . . ?
C72 C71 C73 109.2(3) . . ?
C72 C71 P2 113.7(3) . . ?
C73 C71 P2 110.6(3) . . ?
C72 C71 H71 107.7 . . ?
C73 C71 H71 107.7 . . ?
P2 C71 H71 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
C41 P1 C511 C513 -60.0(10) . . . . ?
C11 P1 C511 C513 -170.5(10) . . . . ?
Ru1 P1 C511 C513 85.6(10) . . . . ?
C41 P1 C511 C512 68.7(7) . . . . ?
C11 P1 C511 C512 -41.7(7) . . . . ?
Ru1 P1 C511 C512 -145.7(6) . . . . ?
C41 P1 C521 C523 -83.1(13) . . . . ?
C11 P1 C521 C523 170.4(12) . . . . ?
Ru1 P1 C521 C523 53.9(14) . . . . ?
C41 P1 C521 C522 157.7(7) . . . . ?
C11 P1 C521 C522 51.3(8) . . . . ?
Ru1 P1 C521 C522 -65.2(9) . . . . ?
C41 P1 C11 C12 161.9(3) . . . . ?
C521 P1 C11 C12 -97.4(5) . . . . ?
C511 P1 C11 C12 -77.6(4) . . . . ?
Ru1 P1 C11 C12 37.3(3) . . . . ?
C41 P1 C11 C31 40.9(3) . . . . ?
C521 P1 C11 C31 141.6(5) . . . . ?
C511 P1 C11 C31 161.5(4) . . . . ?
Ru1 P1 C11 C31 -83.7(3) . . . . ?
C16 N1 C12 C13 4.5(5) . . . . ?
Ru1 N1 C12 C13 -172.2(3) . . . . ?
C16 N1 C12 C11 -171.3(3) . . . . ?
Ru1 N1 C12 C11 12.0(4) . . . . ?
C31 C11 C12 N1 89.4(4) . . . . ?
P1 C11 C12 N1 -34.7(4) . . . . ?
C31 C11 C12 C13 -86.4(4) . . . . ?
P1 C11 C12 C13 149.5(3) . . . . ?
N1 C12 C13 C14 -3.4(6) . . . . ?
C11 C12 C13 C14 172.3(4) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C12 N1 C16 C15 -2.2(5) . . . . ?
Ru1 N1 C16 C15 174.5(3) . . . . ?
C12 N1 C16 C17 179.2(3) . . . . ?
Ru1 N1 C16 C17 -4.2(4) . . . . ?
C14 C15 C16 N1 -1.2(6) . . . . ?
C14 C15 C16 C17 177.4(3) . . . . ?
N1 C16 C17 C21 -152.7(3) . . . . ?
C15 C16 C17 C21 28.7(5) . . . . ?
N1 C16 C17 P2 -22.2(4) . . . . ?
C15 C16 C17 P2 159.2(3) . . . . ?
C61 P2 C17 C16 -88.7(3) . . . . ?
C71 P2 C17 C16 164.0(2) . . . . ?
Ru1 P2 C17 C16 34.1(2) . . . . ?
C61 P2 C17 C21 41.6(3) . . . . ?
C71 P2 C17 C21 -65.7(3) . . . . ?
Ru1 P2 C17 C21 164.4(2) . . . . ?
C16 C17 C21 C22 -79.9(4) . . . . ?
P2 C17 C21 C22 152.2(3) . . . . ?
C26 N2 C22 C23 1.5(5) . . . . ?
C26 N2 C22 C21 -176.7(3) . . . . ?
C17 C21 C22 N2 -46.4(4) . . . . ?
C17 C21 C22 C23 135.3(4) . . . . ?
N2 C22 C23 C24 -1.2(6) . . . . ?
C21 C22 C23 C24 176.9(3) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C22 N2 C26 C25 -0.2(6) . . . . ?
C24 C25 C26 N2 -1.5(6) . . . . ?
C12 C11 C31 C312 61.1(14) . . . . ?
P1 C11 C31 C312 -178.2(13) . . . . ?
C12 C11 C31 C322 55.3(13) . . . . ?
P1 C11 C31 C322 176.0(13) . . . . ?
C316 N31 C312 C313 4(5) . . . . ?
C316 N31 C312 C31 -177(3) . . . . ?
C11 C31 C312 N31 60(4) . . . . ?
C11 C31 C312 C313 -121(4) . . . . ?
N31 C312 C313 C314 -4(6) . . . . ?
C31 C312 C313 C314 177(3) . . . . ?
C312 C313 C314 C315 4(4) . . . . ?
C313 C314 C315 C316 -5(3) . . . . ?
C312 N31 C316 C315 -5(4) . . . . ?
C314 C315 C316 N31 6(3) . . . . ?
C326 N32 C322 C323 -3(6) . . . . ?
C326 N32 C322 C31 178(3) . . . . ?
C11 C31 C322 N32 61(4) . . . . ?
C11 C31 C322 C323 -118(4) . . . . ?
N32 C322 C323 C324 4(6) . . . . ?
C31 C322 C323 C324 -176(3) . . . . ?
C322 C323 C324 C325 -4(4) . . . . ?
C323 C324 C325 C326 2(3) . . . . ?
C324 C325 C326 N32 -1(3) . . . . ?
C322 N32 C326 C325 1(4) . . . . ?
C521 P1 C41 C42 80.4(5) . . . . ?
C11 P1 C41 C42 -171.4(3) . . . . ?
C511 P1 C41 C42 81.3(4) . . . . ?
Ru1 P1 C41 C42 -61.5(4) . . . . ?
C521 P1 C41 C43 -47.8(5) . . . . ?
C11 P1 C41 C43 60.4(4) . . . . ?
C511 P1 C41 C43 -46.9(5) . . . . ?
Ru1 P1 C41 C43 170.3(3) . . . . ?
C71 P2 C61 C62 -65.4(3) . . . . ?
C17 P2 C61 C62 -174.9(3) . . . . ?
Ru1 P2 C61 C62 75.1(3) . . . . ?
C71 P2 C61 C63 170.4(3) . . . . ?
C17 P2 C61 C63 60.9(3) . . . . ?
Ru1 P2 C61 C63 -49.0(3) . . . . ?
C61 P2 C71 C72 -140.5(3) . . . . ?
C17 P2 C71 C72 -31.6(3) . . . . ?
Ru1 P2 C71 C72 82.1(3) . . . . ?
C61 P2 C71 C73 96.3(3) . . . . ?
C17 P2 C71 C73 -154.8(3) . . . . ?
Ru1 P2 C71 C73 -41.0(3) . . . . ?

_refine_diff_density_max         1.592
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_jk351
_database_code_depnum_ccdc_archive 'CCDC 1890858'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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         'C26 H40 N2 O P2 Ru'
_chemical_formula_sum            'C26 H40 N2 O P2 Ru'
_exptl_crystal_recrystallization_method 
'slow evaporation of a pentane solution at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         559.61

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/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

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

_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                   10.66363(14)
_cell_length_b                   11.49601(18)
_cell_length_c                   21.7803(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7191(12)
_cell_angle_gamma                90
_cell_volume                     2660.98(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    47612
_cell_measurement_theta_min      2.6950
_cell_measurement_theta_max      32.3590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.515
_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            82249
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.570
_diffrn_reflns_theta_max         32.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8885
_reflns_number_gt                8343
_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)
;
_computing_publication_material  '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)+(0.0174P)²+1.4426P] 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         8885
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0483
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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 0.75127(2) 0.23706(2) 0.37051(2) 0.00991(2) Uani 1 1 d . . . . .
H1 H 0.7480(15) 0.3316(15) 0.3181(8) 0.033(4) Uiso 1 1 d . . . . .
P1 P 0.70060(2) 0.41034(2) 0.41750(2) 0.01157(5) Uani 1 1 d . . . . .
P2 P 0.76353(2) 0.10607(2) 0.29043(2) 0.01194(5) Uani 1 1 d . . . . .
O1 O 1.02732(8) 0.28030(10) 0.39906(5) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.55061(8) 0.22455(7) 0.35851(4) 0.01120(15) Uani 1 1 d . . . . .
N2 N 0.72648(8) 0.08645(8) 0.43221(4) 0.01402(16) Uani 1 1 d . . . . .
C1 C 0.92098(10) 0.26134(10) 0.38684(5) 0.0176(2) Uani 1 1 d . . . . .
C11 C 0.54266(10) 0.42622(9) 0.38792(5) 0.01473(18) Uani 1 1 d . . . . .
H11 H 0.501421 0.499521 0.387135 0.018 Uiso 1 1 calc R U . . .
C12 C 0.48172(9) 0.32638(9) 0.36587(5) 0.01266(17) Uani 1 1 d . . . . .
C13 C 0.34753(10) 0.32041(10) 0.35165(5) 0.01615(19) Uani 1 1 d . . . . .
H13 H 0.298501 0.388971 0.354199 0.019 Uiso 1 1 calc R U . . .
C14 C 0.28952(10) 0.21855(10) 0.33462(5) 0.0171(2) Uani 1 1 d . . . . .
H14 H 0.201441 0.217091 0.323652 0.021 Uiso 1 1 calc R U . . .
C15 C 0.36061(10) 0.11505(10) 0.33330(5) 0.01523(19) Uani 1 1 d . . . . .
H15 H 0.321309 0.042497 0.323454 0.018 Uiso 1 1 calc R U . . .
C16 C 0.48919(9) 0.12285(9) 0.34681(4) 0.01215(17) Uani 1 1 d . . . . .
C17 C 0.64975(10) -0.01190(9) 0.29916(5) 0.01396(18) Uani 1 1 d . . . . .
H17A H 0.595576 -0.020569 0.260287 0.017 Uiso 1 1 calc R U . . .
H17B H 0.695809 -0.085890 0.307010 0.017 Uiso 1 1 calc R U . . .
C21 C 0.56575(10) 0.01181(9) 0.35285(5) 0.01289(17) Uani 1 1 d . . . . .
H21 H 0.503263 -0.053174 0.351698 0.015 Uiso 1 1 calc R U . . .
C22 C 0.63845(10) 0.00503(9) 0.41568(5) 0.01363(18) Uani 1 1 d . . . . .
C23 C 0.61334(11) -0.08650(10) 0.45490(5) 0.0181(2) Uani 1 1 d . . . . .
H23 H 0.548414 -0.140471 0.442935 0.022 Uiso 1 1 calc R U . . .
C24 C 0.68241(13) -0.09915(11) 0.51110(5) 0.0235(2) Uani 1 1 d . . . . .
H24 H 0.665588 -0.160896 0.538218 0.028 Uiso 1 1 calc R U . . .
C25 C 0.77678(12) -0.01915(11) 0.52665(5) 0.0236(2) Uani 1 1 d . . . . .
H25 H 0.828154 -0.026615 0.564196 0.028 Uiso 1 1 calc R U . . .
C26 C 0.79525(11) 0.07184(10) 0.48676(5) 0.0189(2) Uani 1 1 d . . . . .
H26 H 0.859429 0.126836 0.498233 0.023 Uiso 1 1 calc R U . . .
C31 C 0.79164(10) 0.54139(9) 0.39693(5) 0.0169(2) Uani 1 1 d . . . . .
H31 H 0.882518 0.525779 0.409173 0.020 Uiso 1 1 calc R U . . .
C32 C 0.75446(16) 0.65115(11) 0.43085(7) 0.0332(3) Uani 1 1 d . . . . .
H32A H 0.664222 0.665595 0.421959 0.050 Uiso 1 1 calc R U . . .
H32B H 0.802194 0.717695 0.417017 0.050 Uiso 1 1 calc R U . . .
H32C H 0.773168 0.640421 0.475300 0.050 Uiso 1 1 calc R U . . .
C33 C 0.77869(13) 0.56597(11) 0.32758(6) 0.0239(2) Uani 1 1 d . . . . .
H33A H 0.807457 0.498136 0.305378 0.036 Uiso 1 1 calc R U . . .
H33B H 0.830011 0.633727 0.318768 0.036 Uiso 1 1 calc R U . . .
H33C H 0.690328 0.581764 0.314226 0.036 Uiso 1 1 calc R U . . .
C41 C 0.70145(10) 0.42467(10) 0.50269(5) 0.01599(19) Uani 1 1 d . . . . .
H41 H 0.663321 0.501356 0.512258 0.019 Uiso 1 1 calc R U . . .
C42 C 0.83569(12) 0.42022(12) 0.53401(5) 0.0248(2) Uani 1 1 d . . . . .
H42A H 0.877128 0.348653 0.521945 0.037 Uiso 1 1 calc R U . . .
H42B H 0.832349 0.421443 0.578838 0.037 Uiso 1 1 calc R U . . .
H42C H 0.883282 0.487733 0.521250 0.037 Uiso 1 1 calc R U . . .
C43 C 0.61957(11) 0.32794(10) 0.52646(5) 0.0191(2) Uani 1 1 d . . . . .
H43A H 0.533861 0.334537 0.506779 0.029 Uiso 1 1 calc R U . . .
H43B H 0.617644 0.335267 0.571205 0.029 Uiso 1 1 calc R U . . .
H43C H 0.654757 0.252083 0.516637 0.029 Uiso 1 1 calc R U . . .
C51 C 0.71644(10) 0.16107(9) 0.21190(5) 0.01469(18) Uani 1 1 d . . . . .
H51 H 0.711354 0.093303 0.183013 0.018 Uiso 1 1 calc R U . . .
C52 C 0.81329(13) 0.24682(11) 0.19026(6) 0.0249(3) Uani 1 1 d . . . . .
H52A H 0.820540 0.313588 0.218299 0.037 Uiso 1 1 calc R U . . .
H52B H 0.786200 0.273645 0.148553 0.037 Uiso 1 1 calc R U . . .
H52C H 0.895157 0.208157 0.190057 0.037 Uiso 1 1 calc R U . . .
C53 C 0.58630(11) 0.21855(10) 0.20940(5) 0.0188(2) Uani 1 1 d . . . . .
H53A H 0.524719 0.162656 0.222766 0.028 Uiso 1 1 calc R U . . .
H53B H 0.561359 0.243334 0.167095 0.028 Uiso 1 1 calc R U . . .
H53C H 0.589676 0.286392 0.236729 0.028 Uiso 1 1 calc R U . . .
C61 C 0.91689(10) 0.03329(11) 0.28383(5) 0.0204(2) Uani 1 1 d . . . . .
H61 H 0.980095 0.095751 0.278003 0.025 Uiso 1 1 calc R U . . .
C62 C 0.92033(11) -0.05044(12) 0.22939(6) 0.0259(3) Uani 1 1 d . . . . .
H62A H 0.858834 -0.112790 0.233331 0.039 Uiso 1 1 calc R U . . .
H62B H 1.004723 -0.084079 0.229122 0.039 Uiso 1 1 calc R U . . .
H62C H 0.899619 -0.008080 0.190836 0.039 Uiso 1 1 calc R U . . .
C63 C 0.95810(13) -0.02856(13) 0.34468(6) 0.0310(3) Uani 1 1 d . . . . .
H63A H 0.953965 0.026099 0.378985 0.047 Uiso 1 1 calc R U . . .
H63B H 1.044613 -0.056720 0.343501 0.047 Uiso 1 1 calc R U . . .
H63C H 0.902019 -0.094528 0.350386 0.047 Uiso 1 1 calc R U . . .


_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 C1 1.8367(11) . ?
Ru1 N1 2.1391(8) . ?
Ru1 N2 2.2209(9) . ?
Ru1 P2 2.3162(3) . ?
Ru1 P1 2.3235(3) . ?
Ru1 H1 1.575(17) . ?
P1 C11 1.7625(11) . ?
P1 C41 1.8620(11) . ?
P1 C31 1.8667(11) . ?
P2 C17 1.8399(11) . ?
P2 C61 1.8531(11) . ?
P2 C51 1.8538(11) . ?
O1 C1 1.1639(14) . ?
N1 C16 1.3541(13) . ?
N1 C12 1.3982(13) . ?
N2 C22 1.3533(14) . ?
N2 C26 1.3543(14) . ?
C11 C12 1.3853(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.4406(14) . ?
C13 C14 1.3615(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.4123(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3814(14) . ?
C15 H15 0.9500 . ?
C16 C21 1.5151(14) . ?
C17 C21 1.5546(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5182(14) . ?
C21 H21 1.0000 . ?
C22 C23 1.3951(15) . ?
C23 C24 1.3833(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3845(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3842(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.5309(17) . ?
C31 C33 1.5316(16) . ?
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 1.5302(15) . ?
C41 C42 1.5351(16) . ?
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 1.5299(15) . ?
C51 C53 1.5340(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 1.5301(16) . ?
C61 C63 1.5361(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 . ?

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
C1 Ru1 N1 173.54(4) . . ?
C1 Ru1 N2 99.54(4) . . ?
N1 Ru1 N2 81.59(3) . . ?
C1 Ru1 P2 97.41(3) . . ?
N1 Ru1 P2 88.97(2) . . ?
N2 Ru1 P2 88.03(2) . . ?
C1 Ru1 P1 92.61(3) . . ?
N1 Ru1 P1 81.08(2) . . ?
N2 Ru1 P1 110.99(2) . . ?
P2 Ru1 P1 156.738(10) . . ?
C1 Ru1 H1 89.9(6) . . ?
N1 Ru1 H1 89.7(6) . . ?
N2 Ru1 H1 168.6(6) . . ?
P2 Ru1 H1 84.4(6) . . ?
P1 Ru1 H1 74.7(6) . . ?
C11 P1 C41 106.34(5) . . ?
C11 P1 C31 109.20(5) . . ?
C41 P1 C31 102.00(5) . . ?
C11 P1 Ru1 100.23(4) . . ?
C41 P1 Ru1 122.18(4) . . ?
C31 P1 Ru1 116.22(4) . . ?
C17 P2 C61 105.60(5) . . ?
C17 P2 C51 102.47(5) . . ?
C61 P2 C51 104.85(5) . . ?
C17 P2 Ru1 108.84(3) . . ?
C61 P2 Ru1 117.18(4) . . ?
C51 P2 Ru1 116.44(4) . . ?
C16 N1 C12 119.60(8) . . ?
C16 N1 Ru1 123.00(7) . . ?
C12 N1 Ru1 117.35(7) . . ?
C22 N2 C26 117.47(10) . . ?
C22 N2 Ru1 119.52(7) . . ?
C26 N2 Ru1 123.01(8) . . ?
O1 C1 Ru1 177.05(10) . . ?
C12 C11 P1 116.60(8) . . ?
C12 C11 H11 121.7 . . ?
P1 C11 H11 121.7 . . ?
C11 C12 N1 119.84(9) . . ?
C11 C12 C13 122.91(9) . . ?
N1 C12 C13 117.22(9) . . ?
C14 C13 C12 121.37(10) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.83(10) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 117.78(10) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
N1 C16 C15 123.53(10) . . ?
N1 C16 C21 117.53(9) . . ?
C15 C16 C21 118.83(9) . . ?
C21 C17 P2 111.97(7) . . ?
C21 C17 H17A 109.2 . . ?
P2 C17 H17A 109.2 . . ?
C21 C17 H17B 109.2 . . ?
P2 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C16 C21 C22 110.68(8) . . ?
C16 C21 C17 114.97(8) . . ?
C22 C21 C17 112.70(8) . . ?
C16 C21 H21 105.9 . . ?
C22 C21 H21 105.9 . . ?
C17 C21 H21 105.9 . . ?
N2 C22 C23 121.51(10) . . ?
N2 C22 C21 119.73(9) . . ?
C23 C22 C21 118.76(10) . . ?
C24 C23 C22 120.40(11) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.04(11) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.11(11) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N2 C26 C25 123.34(11) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C32 C31 C33 108.54(10) . . ?
C32 C31 P1 112.89(8) . . ?
C33 C31 P1 112.28(8) . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
P1 C31 H31 107.6 . . ?
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 111.26(10) . . ?
C43 C41 P1 108.47(7) . . ?
C42 C41 P1 111.58(8) . . ?
C43 C41 H41 108.5 . . ?
C42 C41 H41 108.5 . . ?
P1 C41 H41 108.5 . . ?
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 110.07(10) . . ?
C52 C51 P2 111.44(8) . . ?
C53 C51 P2 110.81(7) . . ?
C52 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
P2 C51 H51 108.1 . . ?
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 110.74(10) . . ?
C62 C61 P2 114.94(8) . . ?
C63 C61 P2 109.50(8) . . ?
C62 C61 H61 107.1 . . ?
C63 C61 H61 107.1 . . ?
P2 C61 H61 107.1 . . ?
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 . . ?

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 -107.39(9) . . . . ?
C31 P1 C11 C12 143.25(8) . . . . ?
Ru1 P1 C11 C12 20.69(9) . . . . ?
P1 C11 C12 N1 -10.41(13) . . . . ?
P1 C11 C12 C13 167.47(8) . . . . ?
C16 N1 C12 C11 169.17(9) . . . . ?
Ru1 N1 C12 C11 -8.18(12) . . . . ?
C16 N1 C12 C13 -8.83(14) . . . . ?
Ru1 N1 C12 C13 173.83(7) . . . . ?
C11 C12 C13 C14 -174.83(10) . . . . ?
N1 C12 C13 C14 3.09(15) . . . . ?
C12 C13 C14 C15 2.80(16) . . . . ?
C13 C14 C15 C16 -3.03(16) . . . . ?
C12 N1 C16 C15 9.07(15) . . . . ?
Ru1 N1 C16 C15 -173.74(8) . . . . ?
C12 N1 C16 C21 -167.07(9) . . . . ?
Ru1 N1 C16 C21 10.12(12) . . . . ?
C14 C15 C16 N1 -2.96(15) . . . . ?
C14 C15 C16 C21 173.13(9) . . . . ?
C61 P2 C17 C21 132.53(7) . . . . ?
C51 P2 C17 C21 -117.95(7) . . . . ?
Ru1 P2 C17 C21 5.92(8) . . . . ?
N1 C16 C21 C22 53.64(12) . . . . ?
C15 C16 C21 C22 -122.69(10) . . . . ?
N1 C16 C21 C17 -75.46(11) . . . . ?
C15 C16 C21 C17 108.21(11) . . . . ?
P2 C17 C21 C16 59.02(10) . . . . ?
P2 C17 C21 C22 -69.08(10) . . . . ?
C26 N2 C22 C23 4.12(15) . . . . ?
Ru1 N2 C22 C23 -175.35(8) . . . . ?
C26 N2 C22 C21 -175.21(9) . . . . ?
Ru1 N2 C22 C21 5.32(12) . . . . ?
C16 C21 C22 N2 -62.29(12) . . . . ?
C17 C21 C22 N2 68.02(12) . . . . ?
C16 C21 C22 C23 118.36(10) . . . . ?
C17 C21 C22 C23 -111.33(11) . . . . ?
N2 C22 C23 C24 -2.86(16) . . . . ?
C21 C22 C23 C24 176.47(10) . . . . ?
C22 C23 C24 C25 -0.43(17) . . . . ?
C23 C24 C25 C26 2.25(18) . . . . ?
C22 N2 C26 C25 -2.24(16) . . . . ?
Ru1 N2 C26 C25 177.20(9) . . . . ?
C24 C25 C26 N2 -0.95(18) . . . . ?
C11 P1 C31 C32 68.81(11) . . . . ?
C41 P1 C31 C32 -43.42(11) . . . . ?
Ru1 P1 C31 C32 -178.78(8) . . . . ?
C11 P1 C31 C33 -54.28(9) . . . . ?
C41 P1 C31 C33 -166.52(8) . . . . ?
Ru1 P1 C31 C33 58.12(9) . . . . ?
C11 P1 C41 C43 60.74(9) . . . . ?
C31 P1 C41 C43 175.11(8) . . . . ?
Ru1 P1 C41 C43 -53.03(9) . . . . ?
C11 P1 C41 C42 -176.35(8) . . . . ?
C31 P1 C41 C42 -61.98(9) . . . . ?
Ru1 P1 C41 C42 69.88(9) . . . . ?
C17 P2 C51 C52 -170.15(8) . . . . ?
C61 P2 C51 C52 -60.05(9) . . . . ?
Ru1 P2 C51 C52 71.21(8) . . . . ?
C17 P2 C51 C53 66.92(8) . . . . ?
C61 P2 C51 C53 177.01(8) . . . . ?
Ru1 P2 C51 C53 -51.72(8) . . . . ?
C17 P2 C61 C62 59.83(11) . . . . ?
C51 P2 C61 C62 -47.99(11) . . . . ?
Ru1 P2 C61 C62 -178.83(8) . . . . ?
C17 P2 C61 C63 -65.54(9) . . . . ?
C51 P2 C61 C63 -173.36(8) . . . . ?
Ru1 P2 C61 C63 55.80(10) . . . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.599
_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_jk365
_database_code_depnum_ccdc_archive 'CCDC 1890856'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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         'C32 H45 N3 O P2 Ru'
_chemical_formula_sum            'C32 H45 N3 O P2 Ru'
_exptl_crystal_recrystallization_method 
'slow evaporation of a hexane solution at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            red
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         650.72

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/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

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

_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                   15.8290(2)
_cell_length_b                   11.21034(13)
_cell_length_c                   17.8393(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5817(12)
_cell_angle_gamma                90
_cell_volume                     3155.45(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    41400
_cell_measurement_theta_min      2.3730
_cell_measurement_theta_max      32.4650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.491
_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            96335
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         31.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10344
_reflns_number_gt                9302
_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)
;
_computing_publication_material  '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)+(0.0218P)²+1.3251P] 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         10344
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.27244(2) 0.81364(2) 0.54700(2) 0.01127(3) Uani 1 1 d . . . . .
H1 H 0.3387(12) 0.7317(17) 0.5864(10) 0.036(5) Uiso 1 1 d . . . . .
P1 P 0.23011(2) 0.62080(3) 0.51409(2) 0.01231(6) Uani 1 1 d . . . . .
P2 P 0.33253(2) 0.96310(3) 0.62372(2) 0.01454(6) Uani 1 1 d . . . . .
O1 O 0.39177(7) 0.85577(10) 0.42750(6) 0.0327(2) Uani 1 1 d . . . . .
N1 N 0.18024(6) 0.78356(9) 0.62782(5) 0.01399(18) Uani 1 1 d . . . . .
N2 N 0.17458(6) 0.94186(9) 0.50337(5) 0.01431(18) Uani 1 1 d . . . . .
N3 N 0.14634(7) 0.29947(9) 0.70944(6) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.34630(8) 0.83705(11) 0.47403(7) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.18548(7) 0.57405(10) 0.59759(6) 0.0148(2) Uani 1 1 d . . . . .
C12 C 0.15705(7) 0.66560(11) 0.64177(6) 0.0149(2) Uani 1 1 d . . . . .
C13 C 0.10188(8) 0.64563(12) 0.70118(7) 0.0194(2) Uani 1 1 d . . . . .
H13 H 0.089081 0.566281 0.715157 0.023 Uiso 1 1 calc R U . . .
C14 C 0.06778(8) 0.73899(13) 0.73761(7) 0.0212(2) Uani 1 1 d . . . . .
H14 H 0.032405 0.724423 0.777205 0.025 Uiso 1 1 calc R U . . .
C15 C 0.08516(8) 0.85680(12) 0.71638(7) 0.0197(2) Uani 1 1 d . . . . .
H15 H 0.059504 0.922652 0.739226 0.024 Uiso 1 1 calc R U . . .
C16 C 0.14074(7) 0.87395(11) 0.66120(6) 0.0155(2) Uani 1 1 d . . . . .
C17 C 0.24699(8) 1.04544(11) 0.66442(7) 0.0185(2) Uani 1 1 d . . . . .
H17A H 0.253858 1.037774 0.719856 0.022 Uiso 1 1 calc R U . . .
H17B H 0.251781 1.131069 0.651872 0.022 Uiso 1 1 calc R U . . .
C21 C 0.15776(7) 1.00040(11) 0.63577(7) 0.0163(2) Uani 1 1 d . . . . .
H21 H 0.116522 1.052384 0.660138 0.020 Uiso 1 1 calc R U . . .
C22 C 0.13877(7) 1.01648(10) 0.55143(7) 0.0154(2) Uani 1 1 d . . . . .
C23 C 0.08511(8) 1.10902(11) 0.52502(7) 0.0188(2) Uani 1 1 d . . . . .
H23 H 0.062152 1.162057 0.559620 0.023 Uiso 1 1 calc R U . . .
C24 C 0.06538(8) 1.12351(11) 0.44856(8) 0.0212(2) Uani 1 1 d . . . . .
H24 H 0.028865 1.185992 0.430127 0.025 Uiso 1 1 calc R U . . .
C25 C 0.10011(8) 1.04473(11) 0.39939(7) 0.0193(2) Uani 1 1 d . . . . .
H25 H 0.086774 1.051095 0.346669 0.023 Uiso 1 1 calc R U . . .
C26 C 0.15452(8) 0.95677(10) 0.42869(7) 0.0168(2) Uani 1 1 d . . . . .
H26 H 0.179030 0.904189 0.394738 0.020 Uiso 1 1 calc R U . . .
C31 C 0.16010(8) 0.44666(11) 0.61211(7) 0.0184(2) Uani 1 1 d . . . . .
H31A H 0.181603 0.395738 0.572475 0.022 Uiso 1 1 calc R U . . .
H31B H 0.097457 0.441958 0.606637 0.022 Uiso 1 1 calc R U . . .
C32 C 0.19058(8) 0.39423(10) 0.68812(7) 0.0162(2) Uani 1 1 d . . . . .
C33 C 0.25915(8) 0.44056(12) 0.73261(7) 0.0221(2) Uani 1 1 d . . . . .
H33 H 0.288046 0.509282 0.716842 0.027 Uiso 1 1 calc R U . . .
C34 C 0.28481(8) 0.38519(13) 0.80028(7) 0.0241(3) Uani 1 1 d . . . . .
H34 H 0.331626 0.415052 0.831330 0.029 Uiso 1 1 calc R U . . .
C35 C 0.24064(9) 0.28520(12) 0.82169(7) 0.0233(3) Uani 1 1 d . . . . .
H35 H 0.257326 0.243940 0.866983 0.028 Uiso 1 1 calc R U . . .
C36 C 0.17177(9) 0.24757(11) 0.77520(7) 0.0224(3) Uani 1 1 d . . . . .
H36 H 0.140518 0.180874 0.790739 0.027 Uiso 1 1 calc R U . . .
C41 C 0.31192(8) 0.50845(10) 0.49401(7) 0.0180(2) Uani 1 1 d . . . . .
H41 H 0.283501 0.428719 0.492202 0.022 Uiso 1 1 calc R U . . .
C42 C 0.34603(9) 0.52866(13) 0.41695(8) 0.0265(3) Uani 1 1 d . . . . .
H42A H 0.374652 0.606144 0.416570 0.040 Uiso 1 1 calc R U . . .
H42B H 0.298883 0.527459 0.377859 0.040 Uiso 1 1 calc R U . . .
H42C H 0.386357 0.465278 0.407186 0.040 Uiso 1 1 calc R U . . .
C43 C 0.38511(9) 0.50184(13) 0.55525(8) 0.0255(3) Uani 1 1 d . . . . .
H43A H 0.362473 0.489272 0.604188 0.038 Uiso 1 1 calc R U . . .
H43B H 0.417218 0.576643 0.556218 0.038 Uiso 1 1 calc R U . . .
H43C H 0.422535 0.435371 0.544585 0.038 Uiso 1 1 calc R U . . .
C51 C 0.14778(8) 0.59695(11) 0.43429(6) 0.0163(2) Uani 1 1 d . . . . .
H51 H 0.170308 0.630515 0.387928 0.020 Uiso 1 1 calc R U . . .
C52 C 0.12202(9) 0.46747(12) 0.41758(8) 0.0247(3) Uani 1 1 d . . . . .
H52A H 0.098409 0.432699 0.461781 0.037 Uiso 1 1 calc R U . . .
H52B H 0.171883 0.421630 0.405539 0.037 Uiso 1 1 calc R U . . .
H52C H 0.079267 0.465190 0.374727 0.037 Uiso 1 1 calc R U . . .
C53 C 0.06927(8) 0.66911(11) 0.45012(8) 0.0198(2) Uani 1 1 d . . . . .
H53A H 0.085955 0.751154 0.463217 0.030 Uiso 1 1 calc R U . . .
H53B H 0.042193 0.632837 0.492073 0.030 Uiso 1 1 calc R U . . .
H53C H 0.029321 0.669614 0.405232 0.030 Uiso 1 1 calc R U . . .
C61 C 0.39876(8) 0.90977(12) 0.70736(7) 0.0215(2) Uani 1 1 d . . . . .
H61 H 0.407578 0.977970 0.743268 0.026 Uiso 1 1 calc R U . . .
C62 C 0.35439(10) 0.80940(12) 0.74721(8) 0.0247(3) Uani 1 1 d . . . . .
H62A H 0.346949 0.740383 0.713617 0.037 Uiso 1 1 calc R U . . .
H62B H 0.298838 0.837166 0.760584 0.037 Uiso 1 1 calc R U . . .
H62C H 0.388971 0.786406 0.792948 0.037 Uiso 1 1 calc R U . . .
C63 C 0.48580(9) 0.86886(15) 0.68540(9) 0.0311(3) Uani 1 1 d . . . . .
H63A H 0.514174 0.935305 0.662028 0.047 Uiso 1 1 calc R U . . .
H63B H 0.478614 0.802528 0.649682 0.047 Uiso 1 1 calc R U . . .
H63C H 0.520268 0.842587 0.730458 0.047 Uiso 1 1 calc R U . . .
C71 C 0.39643(8) 1.08294(11) 0.58426(7) 0.0200(2) Uani 1 1 d . . . . .
H71 H 0.446888 1.044069 0.564294 0.024 Uiso 1 1 calc R U . . .
C72 C 0.34634(10) 1.14368(12) 0.51755(8) 0.0258(3) Uani 1 1 d . . . . .
H72A H 0.297842 1.186420 0.535482 0.039 Uiso 1 1 calc R U . . .
H72B H 0.326030 1.083165 0.480771 0.039 Uiso 1 1 calc R U . . .
H72C H 0.383176 1.200230 0.493827 0.039 Uiso 1 1 calc R U . . .
C73 C 0.42988(9) 1.17580(12) 0.64265(9) 0.0261(3) Uani 1 1 d . . . . .
H73A H 0.465276 1.136096 0.682775 0.039 Uiso 1 1 calc R U . . .
H73B H 0.381996 1.215008 0.664109 0.039 Uiso 1 1 calc R U . . .
H73C H 0.463684 1.235537 0.618314 0.039 Uiso 1 1 calc R U . . .


_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 C1 1.8367(12) . ?
Ru1 N1 2.1582(10) . ?
Ru1 N2 2.2088(10) . ?
Ru1 P2 2.3189(3) . ?
Ru1 P1 2.3247(3) . ?
Ru1 H1 1.523(19) . ?
P1 C11 1.7779(11) . ?
P1 C41 1.8616(12) . ?
P1 C51 1.8708(12) . ?
P2 C17 1.8356(12) . ?
P2 C61 1.8529(13) . ?
P2 C71 1.8539(13) . ?
O1 C1 1.1605(16) . ?
N1 C16 1.3535(15) . ?
N1 C12 1.3999(15) . ?
N2 C22 1.3542(15) . ?
N2 C26 1.3549(15) . ?
N3 C36 1.3422(17) . ?
N3 C32 1.3438(15) . ?
C11 C12 1.3906(16) . ?
C11 C31 1.5114(16) . ?
C12 C13 1.4436(16) . ?
C13 C14 1.3656(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4070(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3852(17) . ?
C15 H15 0.9500 . ?
C16 C21 1.5189(17) . ?
C17 C21 1.5478(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5213(16) . ?
C21 H21 1.0000 . ?
C22 C23 1.3984(16) . ?
C23 C24 1.3842(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.3887(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3840(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.5207(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.3928(18) . ?
C33 C34 1.3889(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C43 1.5294(19) . ?
C41 C42 1.5333(17) . ?
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 1.5278(17) . ?
C51 C52 1.5305(17) . ?
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 1.531(2) . ?
C61 C63 1.5324(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 . ?
C71 C72 1.5355(19) . ?
C71 C73 1.5366(18) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
C1 Ru1 N1 176.78(5) . . ?
C1 Ru1 N2 97.21(5) . . ?
N1 Ru1 N2 81.06(4) . . ?
C1 Ru1 P2 93.48(4) . . ?
N1 Ru1 P2 89.20(3) . . ?
N2 Ru1 P2 88.90(3) . . ?
C1 Ru1 P1 98.09(4) . . ?
N1 Ru1 P1 80.03(3) . . ?
N2 Ru1 P1 109.65(3) . . ?
P2 Ru1 P1 156.544(11) . . ?
C1 Ru1 H1 87.7(7) . . ?
N1 Ru1 H1 94.3(7) . . ?
N2 Ru1 H1 173.1(7) . . ?
P2 Ru1 H1 85.9(7) . . ?
P1 Ru1 H1 74.3(7) . . ?
C11 P1 C41 106.91(5) . . ?
C11 P1 C51 107.22(5) . . ?
C41 P1 C51 102.12(6) . . ?
C11 P1 Ru1 100.85(4) . . ?
C41 P1 Ru1 119.14(4) . . ?
C51 P1 Ru1 119.62(4) . . ?
C17 P2 C61 103.38(6) . . ?
C17 P2 C71 103.17(6) . . ?
C61 P2 C71 104.41(6) . . ?
C17 P2 Ru1 108.42(4) . . ?
C61 P2 Ru1 114.91(4) . . ?
C71 P2 Ru1 120.67(4) . . ?
C16 N1 C12 119.47(10) . . ?
C16 N1 Ru1 122.52(8) . . ?
C12 N1 Ru1 117.86(7) . . ?
C22 N2 C26 117.98(10) . . ?
C22 N2 Ru1 119.74(8) . . ?
C26 N2 Ru1 121.97(8) . . ?
C36 N3 C32 117.60(11) . . ?
O1 C1 Ru1 177.61(12) . . ?
C12 C11 C31 119.85(10) . . ?
C12 C11 P1 115.19(9) . . ?
C31 C11 P1 123.43(9) . . ?
C11 C12 N1 119.67(10) . . ?
C11 C12 C13 122.94(11) . . ?
N1 C12 C13 117.37(11) . . ?
C14 C13 C12 121.04(12) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.88(11) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.07(11) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N1 C16 C15 123.41(11) . . ?
N1 C16 C21 117.92(10) . . ?
C15 C16 C21 118.67(11) . . ?
C21 C17 P2 112.82(8) . . ?
C21 C17 H17A 109.0 . . ?
P2 C17 H17A 109.0 . . ?
C21 C17 H17B 109.0 . . ?
P2 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C16 C21 C22 112.35(10) . . ?
C16 C21 C17 112.63(10) . . ?
C22 C21 C17 113.01(10) . . ?
C16 C21 H21 106.1 . . ?
C22 C21 H21 106.1 . . ?
C17 C21 H21 106.1 . . ?
N2 C22 C23 121.24(11) . . ?
N2 C22 C21 119.56(10) . . ?
C23 C22 C21 119.20(10) . . ?
C24 C23 C22 120.15(11) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.57(11) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 118.70(11) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N2 C26 C25 123.31(11) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C11 C31 C32 116.64(10) . . ?
C11 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
C11 C31 H31B 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
N3 C32 C33 122.24(11) . . ?
N3 C32 C31 114.99(11) . . ?
C33 C32 C31 122.77(11) . . ?
C34 C33 C32 119.28(12) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 118.71(13) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 118.10(12) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N3 C36 C35 124.01(12) . . ?
N3 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C43 C41 C42 110.28(11) . . ?
C43 C41 P1 113.22(9) . . ?
C42 C41 P1 111.88(9) . . ?
C43 C41 H41 107.0 . . ?
C42 C41 H41 107.0 . . ?
P1 C41 H41 107.0 . . ?
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 109.28(10) . . ?
C53 C51 P1 108.13(8) . . ?
C52 C51 P1 116.25(9) . . ?
C53 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
P1 C51 H51 107.6 . . ?
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 110.73(12) . . ?
C62 C61 P2 111.10(9) . . ?
C63 C61 P2 110.67(9) . . ?
C62 C61 H61 108.1 . . ?
C63 C61 H61 108.1 . . ?
P2 C61 H61 108.1 . . ?
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 . . ?
C72 C71 C73 110.70(11) . . ?
C72 C71 P2 110.61(9) . . ?
C73 C71 P2 113.73(10) . . ?
C72 C71 H71 107.2 . . ?
C73 C71 H71 107.2 . . ?
P2 C71 H71 107.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
C41 P1 C11 C12 149.52(9) . . . . ?
C51 P1 C11 C12 -101.57(10) . . . . ?
Ru1 P1 C11 C12 24.32(10) . . . . ?
C41 P1 C11 C31 -44.65(12) . . . . ?
C51 P1 C11 C31 64.26(11) . . . . ?
Ru1 P1 C11 C31 -169.85(9) . . . . ?
C31 C11 C12 N1 -179.58(11) . . . . ?
P1 C11 C12 N1 -13.21(15) . . . . ?
C31 C11 C12 C13 -1.35(18) . . . . ?
P1 C11 C12 C13 165.02(10) . . . . ?
C16 N1 C12 C11 168.10(11) . . . . ?
Ru1 N1 C12 C11 -7.68(14) . . . . ?
C16 N1 C12 C13 -10.23(16) . . . . ?
Ru1 N1 C12 C13 173.99(8) . . . . ?
C11 C12 C13 C14 -172.58(12) . . . . ?
N1 C12 C13 C14 5.69(18) . . . . ?
C12 C13 C14 C15 1.14(19) . . . . ?
C13 C14 C15 C16 -3.48(18) . . . . ?
C12 N1 C16 C15 8.34(17) . . . . ?
Ru1 N1 C16 C15 -176.09(9) . . . . ?
C12 N1 C16 C21 -170.85(10) . . . . ?
Ru1 N1 C16 C21 4.72(14) . . . . ?
C14 C15 C16 N1 -1.27(18) . . . . ?
C14 C15 C16 C21 177.91(11) . . . . ?
C61 P2 C17 C21 -124.94(9) . . . . ?
C71 P2 C17 C21 126.49(9) . . . . ?
Ru1 P2 C17 C21 -2.56(10) . . . . ?
N1 C16 C21 C22 55.52(14) . . . . ?
C15 C16 C21 C22 -123.71(11) . . . . ?
N1 C16 C21 C17 -73.47(13) . . . . ?
C15 C16 C21 C17 107.30(12) . . . . ?
P2 C17 C21 C16 65.98(12) . . . . ?
P2 C17 C21 C22 -62.67(12) . . . . ?
C26 N2 C22 C23 -2.31(17) . . . . ?
Ru1 N2 C22 C23 171.47(9) . . . . ?
C26 N2 C22 C21 178.29(10) . . . . ?
Ru1 N2 C22 C21 -7.94(14) . . . . ?
C16 C21 C22 N2 -53.22(14) . . . . ?
C17 C21 C22 N2 75.58(13) . . . . ?
C16 C21 C22 C23 127.37(11) . . . . ?
C17 C21 C22 C23 -103.84(12) . . . . ?
N2 C22 C23 C24 2.13(18) . . . . ?
C21 C22 C23 C24 -178.46(11) . . . . ?
C22 C23 C24 C25 -0.17(19) . . . . ?
C23 C24 C25 C26 -1.48(18) . . . . ?
C22 N2 C26 C25 0.59(17) . . . . ?
Ru1 N2 C26 C25 -173.04(9) . . . . ?
C24 C25 C26 N2 1.32(18) . . . . ?
C12 C11 C31 C32 -63.22(15) . . . . ?
P1 C11 C31 C32 131.58(10) . . . . ?
C36 N3 C32 C33 -1.71(18) . . . . ?
C36 N3 C32 C31 178.32(11) . . . . ?
C11 C31 C32 N3 159.24(11) . . . . ?
C11 C31 C32 C33 -20.73(17) . . . . ?
N3 C32 C33 C34 2.1(2) . . . . ?
C31 C32 C33 C34 -177.91(12) . . . . ?
C32 C33 C34 C35 -0.4(2) . . . . ?
C33 C34 C35 C36 -1.6(2) . . . . ?
C32 N3 C36 C35 -0.42(19) . . . . ?
C34 C35 C36 N3 2.1(2) . . . . ?
C11 P1 C41 C43 -63.06(10) . . . . ?
C51 P1 C41 C43 -175.50(9) . . . . ?
Ru1 P1 C41 C43 50.19(10) . . . . ?
C11 P1 C41 C42 171.58(9) . . . . ?
C51 P1 C41 C42 59.13(10) . . . . ?
Ru1 P1 C41 C42 -75.17(10) . . . . ?
C11 P1 C51 C53 58.49(9) . . . . ?
C41 P1 C51 C53 170.70(8) . . . . ?
Ru1 P1 C51 C53 -55.28(9) . . . . ?
C11 P1 C51 C52 -64.80(10) . . . . ?
C41 P1 C51 C52 47.42(10) . . . . ?
Ru1 P1 C51 C52 -178.56(8) . . . . ?
C17 P2 C61 C62 72.18(10) . . . . ?
C71 P2 C61 C62 179.82(9) . . . . ?
Ru1 P2 C61 C62 -45.76(10) . . . . ?
C17 P2 C61 C63 -164.37(10) . . . . ?
C71 P2 C61 C63 -56.74(11) . . . . ?
Ru1 P2 C61 C63 77.69(10) . . . . ?
C17 P2 C71 C72 -67.54(10) . . . . ?
C61 P2 C71 C72 -175.33(9) . . . . ?
Ru1 P2 C71 C72 53.53(10) . . . . ?
C17 P2 C71 C73 57.77(11) . . . . ?
C61 P2 C71 C73 -50.03(11) . . . . ?
Ru1 P2 C71 C73 178.83(8) . . . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_jk200
_database_code_depnum_ccdc_archive 'CCDC 1890855'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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         'C32 H45 N3 O P2 Ru'
_chemical_formula_sum            'C32 H45 N3 O P2 Ru'
_exptl_crystal_recrystallization_method 
'evaporation of a benzene solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_diffrn_ambient_temperature      94(2)
_chemical_formula_weight         650.72

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/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

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

_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                   15.5325(3)
_cell_length_b                   11.26257(18)
_cell_length_c                   18.0248(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8953(15)
_cell_angle_gamma                90
_cell_volume                     3145.91(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    94(2)
_cell_measurement_reflns_used    22879
_cell_measurement_theta_min      2.5440
_cell_measurement_theta_max      30.1640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.789
_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            54940
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         30.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8387
_reflns_number_gt                7583
_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)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
The structure was refined as a mixed crystal (in other words, a solid solution)  
of two constitutional isomers, which takes the form of substitutional 
disordering at the same symmetrically independent site of the unit cell.

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)+(0.0280P)²+1.5971P] 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         8387
_refine_ls_number_parameters     481
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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 0.28089(2) 0.81784(2) 0.54465(2) 0.01503(4) Uani 1 1 d . . . . .
H1 H 0.3512(11) 0.7395(17) 0.5853(10) 0.029(5) Uiso 1 1 d . . . . .
P2 P 0.33007(2) 0.96708(3) 0.62326(2) 0.01762(7) Uani 1 1 d D U . . .
O1 O 0.40359(9) 0.85139(13) 0.42480(7) 0.0425(3) Uani 1 1 d . . . . .
N3 N 0.14131(9) 0.31372(11) 0.71050(7) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.35622(10) 0.83783(13) 0.47112(9) 0.0246(3) Uani 1 1 d . . . . .
C11 C 0.18647(9) 0.58496(12) 0.59836(7) 0.0173(3) Uani 1 1 d . . . . .
N1 N 0.19406(8) 0.79251(11) 0.62994(6) 0.0199(2) Uani 1 1 d D U . . .
C12 C 0.16165(9) 0.67864(12) 0.64184(7) 0.0177(3) Uani 1 1 d D . . . .
C13 C 0.10250(9) 0.66675(14) 0.69966(8) 0.0232(3) Uani 1 1 d D U . . .
H13 H 0.076268 0.592382 0.708611 0.028 Uiso 0.766(4) 1 calc R U P A 1
H13' H 0.087532 0.587592 0.711661 0.028 Uiso 0.234(4) 1 calc R U P A 2
C14 C 0.0845(3) 0.7646(4) 0.7417(3) 0.0245(10) Uani 0.766(4) 1 d D U P A 1
H14 H 0.044459 0.756904 0.779028 0.029 Uiso 0.766(4) 1 calc R U P A 1
C15 C 0.12335(18) 0.8751(2) 0.73135(12) 0.0214(5) Uani 0.766(4) 1 d D U P A 1
H15 H 0.111643 0.941383 0.761693 0.026 Uiso 0.766(4) 1 calc R U P A 1
C16 C 0.17939(17) 0.88393(18) 0.67521(11) 0.0176(4) Uani 0.766(4) 1 d D U P A 1
C17 C 0.22371(14) 1.0005(2) 0.65939(11) 0.0189(4) Uani 0.766(4) 1 d D U P A 1
H17 H 0.233667 1.044796 0.707278 0.023 Uiso 0.766(4) 1 calc R U P A 1
N2 N 0.1802(5) 0.9450(6) 0.4930(2) 0.0150(10) Uani 0.766(4) 1 d D U P A 1
C21 C 0.16596(12) 1.07633(18) 0.60580(11) 0.0208(5) Uani 0.766(4) 1 d D U P A 1
H21A H 0.110724 1.087793 0.629220 0.025 Uiso 0.766(4) 1 calc R U P A 1
H21B H 0.193428 1.155461 0.603662 0.025 Uiso 0.766(4) 1 calc R U P A 1
C22 C 0.1434(2) 1.0378(3) 0.52568(16) 0.0177(6) Uani 0.766(4) 1 d D U P A 1
C23 C 0.08301(15) 1.1112(2) 0.4871(2) 0.0222(5) Uani 0.766(4) 1 d D U P A 1
H23 H 0.059637 1.177247 0.511577 0.027 Uiso 0.766(4) 1 calc R U P A 1
C24 C 0.05723(17) 1.0883(3) 0.41401(18) 0.0263(5) Uani 0.766(4) 1 d D U P A 1
H24 H 0.015262 1.136562 0.387754 0.032 Uiso 0.766(4) 1 calc R U P A 1
C25 C 0.09444(17) 0.9926(3) 0.37981(14) 0.0254(5) Uani 0.766(4) 1 d D U P A 1
H25 H 0.078721 0.974337 0.329234 0.030 Uiso 0.766(4) 1 calc R U P A 1
C26 C 0.1544(3) 0.9244(3) 0.4201(2) 0.0183(7) Uani 0.766(4) 1 d D U P A 1
H26 H 0.179308 0.859172 0.395881 0.022 Uiso 0.766(4) 1 calc R U P A 1
C14' C 0.0655(11) 0.7519(9) 0.7390(10) 0.022(3) Uani 0.234(4) 1 d D U P A 2
H14' H 0.029787 0.735458 0.778452 0.026 Uiso 0.234(4) 1 calc R U P A 2
C15' C 0.0846(6) 0.8658(7) 0.7164(4) 0.0234(15) Uani 0.234(4) 1 d D U P A 2
H15' H 0.059565 0.932701 0.738764 0.028 Uiso 0.234(4) 1 calc R U P A 2
C16' C 0.1405(5) 0.8802(6) 0.6609(4) 0.0199(14) Uani 0.234(4) 1 d D U P A 2
C17' C 0.2435(5) 1.0546(8) 0.6625(4) 0.0280(17) Uani 0.234(4) 1 d D U P A 2
H17A H 0.249208 1.049748 0.717435 0.034 Uiso 0.234(4) 1 calc R U P A 2
H17B H 0.248870 1.138964 0.648116 0.034 Uiso 0.234(4) 1 calc R U P A 2
N2' N 0.1713(17) 0.940(2) 0.5047(8) 0.015(3) Uani 0.234(4) 1 d D U P A 2
C21' C 0.1549(4) 1.0074(6) 0.6339(3) 0.0209(15) Uani 0.234(4) 1 d D U P A 2
H21' H 0.111286 1.058015 0.657275 0.025 Uiso 0.234(4) 1 calc R U P A 2
C22' C 0.1372(6) 1.0205(9) 0.5501(5) 0.0166(17) Uani 0.234(4) 1 d D U P A 2
C23' C 0.0800(5) 1.1067(7) 0.5222(6) 0.0249(17) Uani 0.234(4) 1 d D U P A 2
H23' H 0.053365 1.158558 0.555315 0.030 Uiso 0.234(4) 1 calc R U P A 2
C24' C 0.0620(5) 1.1170(8) 0.4473(7) 0.0264(17) Uani 0.234(4) 1 d D U P A 2
H24' H 0.024488 1.178287 0.428516 0.032 Uiso 0.234(4) 1 calc R U P A 2
C25' C 0.0973(6) 1.0401(9) 0.3987(5) 0.0264(17) Uani 0.234(4) 1 d D U P A 2
H25' H 0.083794 1.044481 0.346573 0.032 Uiso 0.234(4) 1 calc R U P A 2
C26' C 0.1543(11) 0.9550(10) 0.4301(8) 0.024(3) Uani 0.234(4) 1 d D U P A 2
H26' H 0.182974 0.904798 0.397338 0.028 Uiso 0.234(4) 1 calc R U P A 2
C31 C 0.15673(10) 0.46049(13) 0.61444(8) 0.0225(3) Uani 1 1 d . . . . .
H31A H 0.177098 0.407114 0.575660 0.027 Uiso 1 1 calc R U . . .
H31B H 0.092859 0.459489 0.609643 0.027 Uiso 1 1 calc R U . . .
C32 C 0.18613(9) 0.40925(13) 0.69013(8) 0.0206(3) Uani 1 1 d . . . . .
C33 C 0.25497(10) 0.45561(14) 0.73470(8) 0.0253(3) Uani 1 1 d . . . . .
H33 H 0.284175 0.524783 0.719701 0.030 Uiso 1 1 calc R U . . .
C34 C 0.28029(10) 0.39975(16) 0.80104(9) 0.0290(3) Uani 1 1 d . . . . .
H34 H 0.327127 0.429765 0.832146 0.035 Uiso 1 1 calc R U . . .
C35 C 0.23597(11) 0.29908(15) 0.82124(9) 0.0304(3) Uani 1 1 d . . . . .
H35 H 0.252718 0.257357 0.865704 0.036 Uiso 1 1 calc R U . . .
C36 C 0.16683(11) 0.26112(14) 0.77495(9) 0.0291(3) Uani 1 1 d . . . . .
H36 H 0.135506 0.193656 0.789725 0.035 Uiso 1 1 calc R U . . .
C51 C 0.31563(9) 0.51183(13) 0.49583(8) 0.0219(3) Uani 1 1 d . . . . .
H51 H 0.285779 0.433117 0.494683 0.026 Uiso 1 1 calc R U . . .
C52 C 0.38956(10) 0.50536(15) 0.55624(9) 0.0300(3) Uani 1 1 d . . . . .
H52A H 0.422334 0.579754 0.556987 0.045 Uiso 1 1 calc R U . . .
H52B H 0.427735 0.439073 0.545710 0.045 Uiso 1 1 calc R U . . .
H52C H 0.365963 0.493126 0.604716 0.045 Uiso 1 1 calc R U . . .
C53 C 0.35107(11) 0.53057(15) 0.41918(9) 0.0299(3) Uani 1 1 d . . . . .
H53A H 0.303075 0.532853 0.380993 0.045 Uiso 1 1 calc R U . . .
H53B H 0.389941 0.465055 0.408677 0.045 Uiso 1 1 calc R U . . .
H53C H 0.382799 0.605769 0.418963 0.045 Uiso 1 1 calc R U . . .
C61 C 0.14937(9) 0.60109(12) 0.43805(7) 0.0187(3) Uani 1 1 d . . . . .
H61 H 0.169592 0.640124 0.392534 0.022 Uiso 1 1 calc R U . . .
C62 C 0.06772(9) 0.66556(13) 0.45837(8) 0.0212(3) Uani 1 1 d . . . . .
H62A H 0.039567 0.619782 0.496119 0.032 Uiso 1 1 calc R U . . .
H62B H 0.028203 0.673837 0.413928 0.032 Uiso 1 1 calc R U . . .
H62C H 0.083004 0.744427 0.478107 0.032 Uiso 1 1 calc R U . . .
C63 C 0.12765(11) 0.47157(13) 0.41791(8) 0.0259(3) Uani 1 1 d . . . . .
H63A H 0.178455 0.432973 0.399276 0.039 Uiso 1 1 calc R U . . .
H63B H 0.080020 0.469500 0.379376 0.039 Uiso 1 1 calc R U . . .
H63C H 0.110612 0.429544 0.462208 0.039 Uiso 1 1 calc R U . . .
C71 C 0.39787(10) 0.92273(14) 0.70750(8) 0.0246(3) Uani 1 1 d . . . . .
H71 H 0.397802 0.989831 0.743822 0.030 Uiso 1 1 calc R U . . .
C72 C 0.49079(11) 0.9020(2) 0.68842(11) 0.0446(5) Uani 1 1 d . . . . .
H72A H 0.492157 0.840480 0.650101 0.067 Uiso 1 1 calc R U . . .
H72B H 0.525301 0.876373 0.733084 0.067 Uiso 1 1 calc R U . . .
H72C H 0.514655 0.975998 0.669819 0.067 Uiso 1 1 calc R U . . .
C73 C 0.36394(11) 0.81204(15) 0.74549(9) 0.0303(3) Uani 1 1 d . . . . .
H73A H 0.305809 0.827724 0.761126 0.045 Uiso 1 1 calc R U . . .
H73B H 0.402390 0.792325 0.789111 0.045 Uiso 1 1 calc R U . . .
H73C H 0.361918 0.745304 0.710526 0.045 Uiso 1 1 calc R U . . .
P1 P 0.23413(2) 0.62603(3) 0.51527(2) 0.01454(7) Uani 1 1 d . . . . .
C81 C 0.3806(2) 1.1047(3) 0.59599(18) 0.0228(6) Uani 0.766(4) 1 d D U P A 1
H81 H 0.442547 1.083663 0.591343 0.027 Uiso 0.766(4) 1 calc R U P A 1
C82 C 0.3824(2) 1.2031(2) 0.65467(14) 0.0312(6) Uani 0.766(4) 1 d D U P A 1
H82A H 0.417530 1.269467 0.638644 0.047 Uiso 0.766(4) 1 calc R U P A 1
H82B H 0.407482 1.172130 0.702159 0.047 Uiso 0.766(4) 1 calc R U P A 1
H82C H 0.323512 1.230720 0.660763 0.047 Uiso 0.766(4) 1 calc R U P A 1
C83 C 0.3486(11) 1.1508(13) 0.5183(6) 0.0287(10) Uani 0.766(4) 1 d D U P A 1
H83A H 0.291170 1.186101 0.520774 0.043 Uiso 0.766(4) 1 calc R U P A 1
H83B H 0.345434 1.084603 0.482912 0.043 Uiso 0.766(4) 1 calc R U P A 1
H83C H 0.388752 1.210877 0.501897 0.043 Uiso 0.766(4) 1 calc R U P A 1
C81' C 0.3977(8) 1.0954(13) 0.5828(7) 0.0228(6) Uani 0.234(4) 1 d D U P A 2
H81' H 0.449579 1.059296 0.561790 0.027 Uiso 0.234(4) 1 calc R U P A 2
C82' C 0.4286(6) 1.1877(7) 0.6395(5) 0.0338(18) Uani 0.234(4) 1 d D U P A 2
H82D H 0.463788 1.247015 0.615694 0.051 Uiso 0.234(4) 1 calc R U P A 2
H82E H 0.463318 1.149218 0.680076 0.051 Uiso 0.234(4) 1 calc R U P A 2
H82F H 0.378724 1.226757 0.659439 0.051 Uiso 0.234(4) 1 calc R U P A 2
C83' C 0.342(4) 1.153(4) 0.518(2) 0.0287(10) Uani 0.234(4) 1 d D U P A 2
H83D H 0.292647 1.193654 0.537562 0.043 Uiso 0.234(4) 1 calc R U P A 2
H83E H 0.321223 1.091260 0.482792 0.043 Uiso 0.234(4) 1 calc R U P A 2
H83F H 0.376970 1.210449 0.492329 0.043 Uiso 0.234(4) 1 calc R U P A 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 C1 1.8404(16) . ?
Ru1 N1 2.1319(12) . ?
Ru1 N2' 2.265(18) . ?
Ru1 N2 2.273(5) . ?
Ru1 P2 2.2956(4) . ?
Ru1 P1 2.3286(3) . ?
Ru1 H1 1.549(18) . ?
P2 C81 1.820(4) . ?
P2 C17' 1.847(7) . ?
P2 C17 1.855(2) . ?
P2 C71 1.8566(15) . ?
P2 C81' 1.956(14) . ?
O1 C1 1.160(2) . ?
N3 C36 1.340(2) . ?
N3 C32 1.3461(18) . ?
C11 C12 1.3845(19) . ?
C11 C31 1.5102(19) . ?
C11 P1 1.7765(13) . ?
N1 C16 1.343(2) . ?
N1 C12 1.3997(18) . ?
N1 C16' 1.430(6) . ?
C12 C13 1.4417(19) . ?
C13 C14' 1.344(10) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C13 H13' 0.9500 . ?
C14 C15 1.402(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.518(3) . ?
C17 C21 1.533(3) . ?
C17 H17 1.0000 . ?
N2 C22 1.346(5) . ?
N2 C26 1.367(5) . ?
C21 C22 1.526(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.399(4) . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C14' C15' 1.383(11) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.378(8) . ?
C15' H15' 0.9500 . ?
C16' C21' 1.535(10) . ?
C17' C21' 1.530(9) . ?
C17' H17A 0.9900 . ?
C17' H17B 0.9900 . ?
N2' C22' 1.357(13) . ?
N2' C26' 1.364(14) . ?
C21' C22' 1.524(9) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.386(10) . ?
C23' C24' 1.366(11) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.372(11) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.397(13) . ?
C25' H25' 0.9500 . ?
C26' H26' 0.9500 . ?
C31 C32 1.523(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.395(2) . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C51 C52 1.529(2) . ?
C51 C53 1.536(2) . ?
C51 P1 1.8547(14) . ?
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 1.5274(19) . ?
C61 C63 1.535(2) . ?
C61 P1 1.8709(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 C72 1.524(2) . ?
C71 C73 1.533(2) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C81 C82 1.531(4) . ?
C81 C83 1.544(7) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81' C82' 1.514(13) . ?
C81' C83' 1.548(16) . ?
C81' H81' 1.0000 . ?
C82' H82D 0.9800 . ?
C82' H82E 0.9800 . ?
C82' H82F 0.9800 . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 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
C1 Ru1 N1 179.32(6) . . ?
C1 Ru1 N2' 101.4(5) . . ?
N1 Ru1 N2' 79.1(5) . . ?
C1 Ru1 N2 94.67(17) . . ?
N1 Ru1 N2 85.88(17) . . ?
C1 Ru1 P2 98.84(5) . . ?
N1 Ru1 P2 81.56(3) . . ?
N2' Ru1 P2 88.0(6) . . ?
N2 Ru1 P2 89.00(18) . . ?
C1 Ru1 P1 98.83(5) . . ?
N1 Ru1 P1 80.62(3) . . ?
N2' Ru1 P1 105.8(7) . . ?
N2 Ru1 P1 107.2(2) . . ?
P2 Ru1 P1 154.858(13) . . ?
C1 Ru1 H1 87.0(7) . . ?
N1 Ru1 H1 92.4(7) . . ?
N2' Ru1 H1 170.3(8) . . ?
N2 Ru1 H1 174.9(7) . . ?
P2 Ru1 H1 86.0(7) . . ?
P1 Ru1 H1 77.2(7) . . ?
C81 P2 C17 109.45(11) . . ?
C81 P2 C71 102.65(13) . . ?
C17' P2 C71 102.6(2) . . ?
C17 P2 C71 103.68(8) . . ?
C17' P2 C81' 99.9(5) . . ?
C71 P2 C81' 102.4(4) . . ?
C81 P2 Ru1 126.05(10) . . ?
C17' P2 Ru1 114.0(3) . . ?
C17 P2 Ru1 95.63(8) . . ?
C71 P2 Ru1 117.02(5) . . ?
C81' P2 Ru1 118.4(4) . . ?
C36 N3 C32 117.51(14) . . ?
O1 C1 Ru1 179.46(15) . . ?
C12 C11 C31 119.88(12) . . ?
C12 C11 P1 115.27(10) . . ?
C31 C11 P1 123.63(10) . . ?
C16 N1 C12 122.13(14) . . ?
C12 N1 C16' 110.4(3) . . ?
C16 N1 Ru1 118.52(12) . . ?
C12 N1 Ru1 119.00(9) . . ?
C16' N1 Ru1 127.1(3) . . ?
C11 C12 N1 119.65(12) . . ?
C11 C12 C13 123.65(13) . . ?
N1 C12 C13 116.70(13) . . ?
C14' C13 C12 129.1(5) . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C14' C13 H13' 115.4 . . ?
C12 C13 H13' 115.4 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.4(2) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
N1 C16 C15 122.08(19) . . ?
N1 C16 C17 116.80(17) . . ?
C15 C16 C17 121.04(18) . . ?
C16 C17 C21 110.3(2) . . ?
C16 C17 P2 108.47(14) . . ?
C21 C17 P2 112.87(14) . . ?
C16 C17 H17 108.4 . . ?
C21 C17 H17 108.4 . . ?
P2 C17 H17 108.4 . . ?
C22 N2 C26 116.6(4) . . ?
C22 N2 Ru1 127.6(3) . . ?
C26 N2 Ru1 115.8(3) . . ?
C22 C21 C17 121.65(19) . . ?
C22 C21 H21A 106.9 . . ?
C17 C21 H21A 106.9 . . ?
C22 C21 H21B 106.9 . . ?
C17 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
N2 C22 C23 122.1(3) . . ?
N2 C22 C21 123.9(3) . . ?
C23 C22 C21 113.9(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 117.9(2) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N2 C26 C25 123.8(4) . . ?
N2 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C13 C14' C15' 113.5(9) . . ?
C13 C14' H14' 123.2 . . ?
C15' C14' H14' 123.2 . . ?
C16' C15' C14' 118.7(7) . . ?
C16' C15' H15' 120.6 . . ?
C14' C15' H15' 120.6 . . ?
C15' C16' N1 127.9(6) . . ?
C15' C16' C21' 117.0(6) . . ?
N1 C16' C21' 114.8(5) . . ?
C21' C17' P2 110.3(5) . . ?
C21' C17' H17A 109.6 . . ?
P2 C17' H17A 109.6 . . ?
C21' C17' H17B 109.6 . . ?
P2 C17' H17B 109.6 . . ?
H17A C17' H17B 108.1 . . ?
C22' N2' C26' 116.9(13) . . ?
C22' N2' Ru1 122.0(11) . . ?
C26' N2' Ru1 118.8(10) . . ?
C22' C21' C17' 113.4(7) . . ?
C22' C21' C16' 112.6(6) . . ?
C17' C21' C16' 111.4(7) . . ?
C22' C21' H21' 106.3 . . ?
C17' C21' H21' 106.3 . . ?
C16' C21' H21' 106.3 . . ?
N2' C22' C23' 121.2(10) . . ?
N2' C22' C21' 118.8(9) . . ?
C23' C22' C21' 119.7(8) . . ?
C24' C23' C22' 120.1(8) . . ?
C24' C23' H23' 119.9 . . ?
C22' C23' H23' 119.9 . . ?
C23' C24' C25' 120.8(8) . . ?
C23' C24' H24' 119.6 . . ?
C25' C24' H24' 119.6 . . ?
C24' C25' C26' 116.4(9) . . ?
C24' C25' H25' 121.8 . . ?
C26' C25' H25' 121.8 . . ?
N2' C26' C25' 124.2(12) . . ?
N2' C26' H26' 117.9 . . ?
C25' C26' H26' 117.9 . . ?
C11 C31 C32 116.53(12) . . ?
C11 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C11 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
N3 C32 C33 122.19(13) . . ?
N3 C32 C31 114.72(13) . . ?
C33 C32 C31 123.09(13) . . ?
C34 C33 C32 119.29(14) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 118.75(15) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 118.24(15) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N3 C36 C35 123.96(15) . . ?
N3 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C52 C51 C53 110.44(13) . . ?
C52 C51 P1 112.80(10) . . ?
C53 C51 P1 111.43(10) . . ?
C52 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
P1 C51 H51 107.3 . . ?
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 109.62(12) . . ?
C62 C61 P1 107.70(9) . . ?
C63 C61 P1 116.80(10) . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
P1 C61 H61 107.5 . . ?
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 . . ?
C72 C71 C73 109.64(14) . . ?
C72 C71 P2 110.48(11) . . ?
C73 C71 P2 113.02(10) . . ?
C72 C71 H71 107.8 . . ?
C73 C71 H71 107.8 . . ?
P2 C71 H71 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C11 P1 C51 107.91(6) . . ?
C11 P1 C61 106.00(6) . . ?
C51 P1 C61 102.13(7) . . ?
C11 P1 Ru1 101.02(5) . . ?
C51 P1 Ru1 118.68(5) . . ?
C61 P1 Ru1 120.09(5) . . ?
C82 C81 C83 111.9(6) . . ?
C82 C81 P2 114.73(19) . . ?
C83 C81 P2 114.4(7) . . ?
C82 C81 H81 104.8 . . ?
C83 C81 H81 104.8 . . ?
P2 C81 H81 104.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82' C81' C83' 111.0(19) . . ?
C82' C81' P2 114.2(8) . . ?
C83' C81' P2 108(3) . . ?
C82' C81' H81' 107.9 . . ?
C83' C81' H81' 107.9 . . ?
P2 C81' H81' 107.9 . . ?
C81' C82' H82D 109.5 . . ?
C81' C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C81' C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C81' C83' H83D 109.5 . . ?
C81' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C81' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 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 C11 C12 N1 175.71(12) . . . . ?
P1 C11 C12 N1 -16.46(17) . . . . ?
C31 C11 C12 C13 -4.9(2) . . . . ?
P1 C11 C12 C13 162.94(11) . . . . ?
C16 N1 C12 C11 -172.96(17) . . . . ?
C16' N1 C12 C11 160.4(4) . . . . ?
Ru1 N1 C12 C11 0.08(17) . . . . ?
C16 N1 C12 C13 7.6(2) . . . . ?
C16' N1 C12 C13 -19.1(4) . . . . ?
Ru1 N1 C12 C13 -179.36(9) . . . . ?
C11 C12 C13 C14' -171.0(12) . . . . ?
N1 C12 C13 C14' 8.5(12) . . . . ?
C11 C12 C13 C14 177.5(3) . . . . ?
N1 C12 C13 C14 -3.1(4) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 1.8(7) . . . . ?
C12 N1 C16 C15 -7.6(3) . . . . ?
Ru1 N1 C16 C15 179.33(17) . . . . ?
C12 N1 C16 C17 175.58(16) . . . . ?
Ru1 N1 C16 C17 2.5(3) . . . . ?
C14 C15 C16 N1 2.7(4) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
N1 C16 C17 C21 90.3(2) . . . . ?
C15 C16 C17 C21 -86.6(2) . . . . ?
N1 C16 C17 P2 -33.8(2) . . . . ?
C15 C16 C17 P2 149.35(19) . . . . ?
C81 P2 C17 C16 174.96(18) . . . . ?
C71 P2 C17 C16 -76.07(16) . . . . ?
Ru1 P2 C17 C16 43.52(15) . . . . ?
C81 P2 C17 C21 52.4(2) . . . . ?
C71 P2 C17 C21 161.41(15) . . . . ?
Ru1 P2 C17 C21 -79.00(16) . . . . ?
C16 C17 C21 C22 -65.8(3) . . . . ?
P2 C17 C21 C22 55.7(3) . . . . ?
C26 N2 C22 C23 -1.1(9) . . . . ?
Ru1 N2 C22 C23 178.7(4) . . . . ?
C26 N2 C22 C21 -178.2(5) . . . . ?
Ru1 N2 C22 C21 1.6(9) . . . . ?
C17 C21 C22 N2 -9.0(6) . . . . ?
C17 C21 C22 C23 173.7(2) . . . . ?
N2 C22 C23 C24 1.8(6) . . . . ?
C21 C22 C23 C24 179.2(2) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C22 N2 C26 C25 0.2(10) . . . . ?
Ru1 N2 C26 C25 -179.7(3) . . . . ?
C24 C25 C26 N2 0.1(7) . . . . ?
C12 C13 C14' C15' 4(2) . . . . ?
C13 C14' C15' C16' -3(2) . . . . ?
C14' C15' C16' N1 -11.0(15) . . . . ?
C14' C15' C16' C21' 175.9(12) . . . . ?
C12 N1 C16' C15' 22.3(9) . . . . ?
Ru1 N1 C16' C15' -179.4(6) . . . . ?
C12 N1 C16' C21' -164.5(5) . . . . ?
Ru1 N1 C16' C21' -6.2(8) . . . . ?
C71 P2 C17' C21' -127.2(5) . . . . ?
C81' P2 C17' C21' 127.6(7) . . . . ?
Ru1 P2 C17' C21' 0.3(7) . . . . ?
P2 C17' C21' C22' -63.9(8) . . . . ?
P2 C17' C21' C16' 64.4(7) . . . . ?
C15' C16' C21' C22' -125.4(7) . . . . ?
N1 C16' C21' C22' 60.6(8) . . . . ?
C15' C16' C21' C17' 105.9(7) . . . . ?
N1 C16' C21' C17' -68.1(7) . . . . ?
C26' N2' C22' C23' 7(3) . . . . ?
Ru1 N2' C22' C23' 169.6(11) . . . . ?
C26' N2' C22' C21' -179.6(17) . . . . ?
Ru1 N2' C22' C21' -17(3) . . . . ?
C17' C21' C22' N2' 80.5(17) . . . . ?
C16' C21' C22' N2' -47.2(18) . . . . ?
C17' C21' C22' C23' -106.1(9) . . . . ?
C16' C21' C22' C23' 126.2(8) . . . . ?
N2' C22' C23' C24' -5(2) . . . . ?
C21' C22' C23' C24' -178.3(8) . . . . ?
C22' C23' C24' C25' 2.5(14) . . . . ?
C23' C24' C25' C26' -2.2(14) . . . . ?
C22' N2' C26' C25' -7(3) . . . . ?
Ru1 N2' C26' C25' -170.3(12) . . . . ?
C24' C25' C26' N2' 5(2) . . . . ?
C12 C11 C31 C32 -62.12(18) . . . . ?
P1 C11 C31 C32 131.12(12) . . . . ?
C36 N3 C32 C33 -2.1(2) . . . . ?
C36 N3 C32 C31 176.84(13) . . . . ?
C11 C31 C32 N3 163.23(13) . . . . ?
C11 C31 C32 C33 -17.9(2) . . . . ?
N3 C32 C33 C34 2.2(2) . . . . ?
C31 C32 C33 C34 -176.63(14) . . . . ?
C32 C33 C34 C35 -0.2(2) . . . . ?
C33 C34 C35 C36 -1.8(2) . . . . ?
C32 N3 C36 C35 0.0(2) . . . . ?
C34 C35 C36 N3 2.0(3) . . . . ?
C81 P2 C71 C72 -61.24(16) . . . . ?
C17' P2 C71 C72 -153.4(3) . . . . ?
C17 P2 C71 C72 -175.19(14) . . . . ?
C81' P2 C71 C72 -50.1(4) . . . . ?
Ru1 P2 C71 C72 81.07(13) . . . . ?
C81 P2 C71 C73 175.49(14) . . . . ?
C17' P2 C71 C73 83.4(3) . . . . ?
C17 P2 C71 C73 61.55(15) . . . . ?
C81' P2 C71 C73 -173.4(4) . . . . ?
Ru1 P2 C71 C73 -42.19(13) . . . . ?
C12 C11 P1 C51 147.28(11) . . . . ?
C31 C11 P1 C51 -45.41(13) . . . . ?
C12 C11 P1 C61 -103.91(11) . . . . ?
C31 C11 P1 C61 63.41(13) . . . . ?
C12 C11 P1 Ru1 22.05(11) . . . . ?
C31 C11 P1 Ru1 -170.64(11) . . . . ?
C52 C51 P1 C11 -63.16(12) . . . . ?
C53 C51 P1 C11 171.95(11) . . . . ?
C52 C51 P1 C61 -174.61(11) . . . . ?
C53 C51 P1 C61 60.49(12) . . . . ?
C52 C51 P1 Ru1 50.79(12) . . . . ?
C53 C51 P1 Ru1 -74.11(12) . . . . ?
C62 C61 P1 C11 52.10(11) . . . . ?
C63 C61 P1 C11 -71.68(12) . . . . ?
C62 C61 P1 C51 164.98(10) . . . . ?
C63 C61 P1 C51 41.21(12) . . . . ?
C62 C61 P1 Ru1 -61.23(10) . . . . ?
C63 C61 P1 Ru1 174.99(9) . . . . ?
C17 P2 C81 C82 49.8(3) . . . . ?
C71 P2 C81 C82 -59.9(2) . . . . ?
Ru1 P2 C81 C82 162.46(17) . . . . ?
C17 P2 C81 C83 -81.5(8) . . . . ?
C71 P2 C81 C83 168.8(8) . . . . ?
Ru1 P2 C81 C83 31.2(8) . . . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_jk319
_database_code_depnum_ccdc_archive 'CCDC 1890857'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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         'C26 H41 Cl N2 O P2 Ru'
_chemical_formula_sum            'C26 H41 Cl N2 O P2 Ru'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a THF solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         596.07

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                   8.86132(11)
_cell_length_b                   28.0653(3)
_cell_length_c                   11.24724(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.8474(12)
_cell_angle_gamma                90
_cell_volume                     2763.85(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    76198
_cell_measurement_theta_min      2.4540
_cell_measurement_theta_max      32.3570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.801
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.383
_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            167376
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         32.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9493
_reflns_number_gt                9062
_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)
;
_computing_publication_material  '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)+(0.0086P)²+2.5772P] 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         9493
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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 0.38076(2) 0.36181(2) 0.43448(2) 0.00986(3) Uani 1 1 d . . . . .
H1 H 0.495(3) 0.3259(8) 0.498(2) 0.037(6) Uiso 1 1 d . . . . .
Cl1 Cl 0.21584(4) 0.42730(2) 0.32391(3) 0.01639(6) Uani 1 1 d . . . . .
P1 P 0.39656(4) 0.39769(2) 0.62033(3) 0.01033(6) Uani 1 1 d . . . . .
P2 P 0.45056(4) 0.33018(2) 0.26156(3) 0.01123(6) Uani 1 1 d . . . . .
O1 O 0.14542(16) 0.28916(5) 0.47323(12) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.57531(12) 0.40768(4) 0.42077(10) 0.01026(19) Uani 1 1 d . . . . .
N2 N 0.62442(14) 0.43884(5) 0.01568(11) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.23323(17) 0.31795(5) 0.45626(13) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.52428(15) 0.44797(5) 0.60251(11) 0.0125(2) Uani 1 1 d . . . . .
H11A H 0.462325 0.476318 0.574526 0.015 Uiso 1 1 calc R U . . .
H11B H 0.585274 0.455711 0.681454 0.015 Uiso 1 1 calc R U . . .
C12 C 0.63006(14) 0.43667(4) 0.51391(11) 0.0109(2) Uani 1 1 d . . . . .
C13 C 0.77520(15) 0.45685(5) 0.52453(12) 0.0132(2) Uani 1 1 d . . . . .
H13 H 0.811207 0.477346 0.589989 0.016 Uiso 1 1 calc R U . . .
C14 C 0.86601(15) 0.44656(5) 0.43818(12) 0.0141(2) Uani 1 1 d . . . . .
H14 H 0.968054 0.457970 0.446871 0.017 Uiso 1 1 calc R U . . .
C15 C 0.80665(15) 0.41940(5) 0.33869(12) 0.0132(2) Uani 1 1 d . . . . .
H15 H 0.866429 0.413037 0.277262 0.016 Uiso 1 1 calc R U . . .
C16 C 0.65883(14) 0.40160(4) 0.32984(11) 0.0111(2) Uani 1 1 d . . . . .
C17 C 0.57717(15) 0.37749(5) 0.21770(11) 0.0120(2) Uani 1 1 d . . . . .
H17 H 0.505916 0.402292 0.177502 0.014 Uiso 1 1 calc R U . . .
C21 C 0.67695(16) 0.36369(5) 0.12306(12) 0.0159(2) Uani 1 1 d . . . . .
H21A H 0.768490 0.346752 0.163850 0.019 Uiso 1 1 calc R U . . .
H21B H 0.619011 0.341143 0.065565 0.019 Uiso 1 1 calc R U . . .
C22 C 0.72878(16) 0.40523(5) 0.05268(12) 0.0159(2) Uani 1 1 d . . . . .
C23 C 0.87636(17) 0.40674(6) 0.02520(14) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.948405 0.382820 0.054555 0.025 Uiso 1 1 calc R U . . .
C24 C 0.91716(18) 0.44358(6) -0.04555(14) 0.0238(3) Uani 1 1 d . . . . .
H24 H 1.017266 0.445133 -0.065756 0.029 Uiso 1 1 calc R U . . .
C25 C 0.80993(19) 0.47809(6) -0.08636(13) 0.0238(3) Uani 1 1 d . . . . .
H25 H 0.833907 0.503388 -0.136380 0.029 Uiso 1 1 calc R U . . .
C26 C 0.66604(18) 0.47464(6) -0.05198(14) 0.0216(3) Uani 1 1 d . . . . .
H26 H 0.593333 0.498847 -0.077628 0.026 Uiso 1 1 calc R U . . .
C31 C 0.49539(16) 0.36511(5) 0.75295(12) 0.0147(2) Uani 1 1 d . . . . .
H31 H 0.486201 0.384271 0.826453 0.018 Uiso 1 1 calc R U . . .
C32 C 0.66571(17) 0.35896(5) 0.74543(13) 0.0193(3) Uani 1 1 d . . . . .
H32A H 0.677171 0.342523 0.670461 0.029 Uiso 1 1 calc R U . . .
H32B H 0.714240 0.340091 0.814151 0.029 Uiso 1 1 calc R U . . .
H32C H 0.714522 0.390331 0.746882 0.029 Uiso 1 1 calc R U . . .
C33 C 0.42291(18) 0.31630(5) 0.76623(15) 0.0219(3) Uani 1 1 d . . . . .
H33A H 0.313885 0.320295 0.770036 0.033 Uiso 1 1 calc R U . . .
H33B H 0.472947 0.300999 0.840241 0.033 Uiso 1 1 calc R U . . .
H33C H 0.435455 0.296344 0.696922 0.033 Uiso 1 1 calc R U . . .
C41 C 0.23086(15) 0.42834(5) 0.66741(12) 0.0137(2) Uani 1 1 d . . . . .
H41 H 0.187084 0.448943 0.598055 0.016 Uiso 1 1 calc R U . . .
C42 C 0.27024(17) 0.46190(5) 0.77518(13) 0.0185(3) Uani 1 1 d . . . . .
H42A H 0.305991 0.443181 0.847604 0.028 Uiso 1 1 calc R U . . .
H42B H 0.179127 0.480000 0.786949 0.028 Uiso 1 1 calc R U . . .
H42C H 0.350793 0.483970 0.759923 0.028 Uiso 1 1 calc R U . . .
C43 C 0.10392(16) 0.39348(5) 0.68690(14) 0.0194(3) Uani 1 1 d . . . . .
H43A H 0.083769 0.371735 0.618105 0.029 Uiso 1 1 calc R U . . .
H43B H 0.010785 0.411296 0.694538 0.029 Uiso 1 1 calc R U . . .
H43C H 0.135995 0.375092 0.760530 0.029 Uiso 1 1 calc R U . . .
C51 C 0.57325(17) 0.27639(5) 0.27642(13) 0.0171(3) Uani 1 1 d . . . . .
H51 H 0.608604 0.270729 0.197351 0.021 Uiso 1 1 calc R U . . .
C52 C 0.4818(2) 0.23268(5) 0.30527(16) 0.0257(3) Uani 1 1 d . . . . .
H52A H 0.432846 0.239340 0.375882 0.039 Uiso 1 1 calc R U . . .
H52B H 0.550739 0.205366 0.322088 0.039 Uiso 1 1 calc R U . . .
H52C H 0.403504 0.225359 0.236288 0.039 Uiso 1 1 calc R U . . .
C53 C 0.71484(18) 0.28322(5) 0.37205(14) 0.0214(3) Uani 1 1 d . . . . .
H53A H 0.773720 0.310595 0.350440 0.032 Uiso 1 1 calc R U . . .
H53B H 0.778345 0.254503 0.376339 0.032 Uiso 1 1 calc R U . . .
H53C H 0.682916 0.288938 0.450468 0.032 Uiso 1 1 calc R U . . .
C61 C 0.31099(16) 0.31799(5) 0.12320(12) 0.0172(3) Uani 1 1 d . . . . .
H61 H 0.355800 0.293401 0.074570 0.021 Uiso 1 1 calc R U . . .
C62 C 0.27347(17) 0.36224(6) 0.04492(13) 0.0200(3) Uani 1 1 d . . . . .
H62A H 0.237247 0.387666 0.093159 0.030 Uiso 1 1 calc R U . . .
H62B H 0.193710 0.354465 -0.022722 0.030 Uiso 1 1 calc R U . . .
H62C H 0.365398 0.372933 0.014131 0.030 Uiso 1 1 calc R U . . .
C63 C 0.16348(18) 0.29769(6) 0.15954(14) 0.0245(3) Uani 1 1 d . . . . .
H63A H 0.187772 0.269317 0.209639 0.037 Uiso 1 1 calc R U . . .
H63B H 0.092538 0.289055 0.087088 0.037 Uiso 1 1 calc R U . . .
H63C H 0.116118 0.321749 0.205067 0.037 Uiso 1 1 calc R U . . .


_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 C1 1.8393(14) . ?
Ru1 N1 2.1759(11) . ?
Ru1 P1 2.3049(3) . ?
Ru1 P2 2.3072(3) . ?
Ru1 Cl1 2.5498(3) . ?
Ru1 H1 1.52(2) . ?
P1 C11 1.8392(13) . ?
P1 C41 1.8482(13) . ?
P1 C31 1.8510(13) . ?
P2 C51 1.8527(14) . ?
P2 C17 1.8534(13) . ?
P2 C61 1.8644(14) . ?
O1 C1 1.1578(18) . ?
N1 C12 1.3559(16) . ?
N1 C16 1.3623(16) . ?
N2 C22 1.3417(19) . ?
N2 C26 1.3457(19) . ?
C11 C12 1.5031(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3935(18) . ?
C13 C14 1.3837(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3888(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3911(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.5138(18) . ?
C17 C21 1.5344(18) . ?
C17 H17 1.0000 . ?
C21 C22 1.5192(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.390(2) . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C33 1.530(2) . ?
C31 C32 1.534(2) . ?
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 1.5320(19) . ?
C41 C42 1.5322(19) . ?
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 1.532(2) . ?
C51 C53 1.534(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 1.529(2) . ?
C61 C63 1.538(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 . ?

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
C1 Ru1 N1 172.98(6) . . ?
C1 Ru1 P1 96.71(4) . . ?
N1 Ru1 P1 82.39(3) . . ?
C1 Ru1 P2 98.22(5) . . ?
N1 Ru1 P2 81.37(3) . . ?
P1 Ru1 P2 161.046(13) . . ?
C1 Ru1 Cl1 100.46(5) . . ?
N1 Ru1 Cl1 86.55(3) . . ?
P1 Ru1 Cl1 94.458(12) . . ?
P2 Ru1 Cl1 94.249(12) . . ?
C1 Ru1 H1 85.9(9) . . ?
N1 Ru1 H1 87.1(9) . . ?
P1 Ru1 H1 85.4(9) . . ?
P2 Ru1 H1 84.1(9) . . ?
Cl1 Ru1 H1 173.6(9) . . ?
C11 P1 C41 101.73(6) . . ?
C11 P1 C31 104.12(6) . . ?
C41 P1 C31 107.30(6) . . ?
C11 P1 Ru1 100.89(4) . . ?
C41 P1 Ru1 121.54(5) . . ?
C31 P1 Ru1 118.05(4) . . ?
C51 P2 C17 103.70(6) . . ?
C51 P2 C61 103.33(7) . . ?
C17 P2 C61 105.09(6) . . ?
C51 P2 Ru1 117.85(5) . . ?
C17 P2 Ru1 101.56(4) . . ?
C61 P2 Ru1 123.01(5) . . ?
C12 N1 C16 118.95(11) . . ?
C12 N1 Ru1 119.57(8) . . ?
C16 N1 Ru1 120.46(8) . . ?
C22 N2 C26 117.69(13) . . ?
O1 C1 Ru1 176.90(15) . . ?
C12 C11 P1 111.54(9) . . ?
C12 C11 H11A 109.3 . . ?
P1 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
P1 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 121.73(11) . . ?
N1 C12 C11 116.95(11) . . ?
C13 C12 C11 121.25(11) . . ?
C14 C13 C12 118.93(12) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.40(12) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.38(12) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.04(12) . . ?
N1 C16 C17 115.86(11) . . ?
C15 C16 C17 122.98(11) . . ?
C16 C17 C21 115.99(11) . . ?
C16 C17 P2 109.26(8) . . ?
C21 C17 P2 116.16(9) . . ?
C16 C17 H17 104.7 . . ?
C21 C17 H17 104.7 . . ?
P2 C17 H17 104.7 . . ?
C22 C21 C17 114.87(11) . . ?
C22 C21 H21A 108.6 . . ?
C17 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C17 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
N2 C22 C23 122.46(13) . . ?
N2 C22 C21 116.87(12) . . ?
C23 C22 C21 120.63(13) . . ?
C24 C23 C22 119.20(15) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.06(14) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 118.08(14) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N2 C26 C25 123.47(15) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C33 C31 C32 109.63(12) . . ?
C33 C31 P1 111.54(10) . . ?
C32 C31 P1 111.02(9) . . ?
C33 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
P1 C31 H31 108.2 . . ?
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 111.24(11) . . ?
C43 C41 P1 112.14(10) . . ?
C42 C41 P1 114.74(10) . . ?
C43 C41 H41 106.0 . . ?
C42 C41 H41 106.0 . . ?
P1 C41 H41 106.0 . . ?
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 110.71(13) . . ?
C52 C51 P2 110.46(10) . . ?
C53 C51 P2 111.52(10) . . ?
C52 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
P2 C51 H51 108.0 . . ?
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 109.61(13) . . ?
C62 C61 P2 112.91(10) . . ?
C63 C61 P2 109.15(10) . . ?
C62 C61 H61 108.4 . . ?
C63 C61 H61 108.4 . . ?
P2 C61 H61 108.4 . . ?
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 . . ?

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 -153.84(9) . . . . ?
C31 P1 C11 C12 94.73(10) . . . . ?
Ru1 P1 C11 C12 -28.11(9) . . . . ?
C16 N1 C12 C13 -5.97(18) . . . . ?
Ru1 N1 C12 C13 162.54(10) . . . . ?
C16 N1 C12 C11 171.25(11) . . . . ?
Ru1 N1 C12 C11 -20.23(14) . . . . ?
P1 C11 C12 N1 32.95(14) . . . . ?
P1 C11 C12 C13 -149.82(11) . . . . ?
N1 C12 C13 C14 -0.66(19) . . . . ?
C11 C12 C13 C14 -177.76(12) . . . . ?
C12 C13 C14 C15 4.8(2) . . . . ?
C13 C14 C15 C16 -2.3(2) . . . . ?
C12 N1 C16 C15 8.52(18) . . . . ?
Ru1 N1 C16 C15 -159.90(10) . . . . ?
C12 N1 C16 C17 -167.66(11) . . . . ?
Ru1 N1 C16 C17 23.92(14) . . . . ?
C14 C15 C16 N1 -4.43(19) . . . . ?
C14 C15 C16 C17 171.47(12) . . . . ?
N1 C16 C17 C21 -171.01(11) . . . . ?
C15 C16 C17 C21 12.89(18) . . . . ?
N1 C16 C17 P2 -37.38(14) . . . . ?
C15 C16 C17 P2 146.52(11) . . . . ?
C51 P2 C17 C16 -90.77(10) . . . . ?
C61 P2 C17 C16 161.08(9) . . . . ?
Ru1 P2 C17 C16 31.96(9) . . . . ?
C51 P2 C17 C21 42.77(11) . . . . ?
C61 P2 C17 C21 -65.38(11) . . . . ?
Ru1 P2 C17 C21 165.50(9) . . . . ?
C16 C17 C21 C22 -73.08(15) . . . . ?
P2 C17 C21 C22 156.50(10) . . . . ?
C26 N2 C22 C23 1.0(2) . . . . ?
C26 N2 C22 C21 -176.71(12) . . . . ?
C17 C21 C22 N2 -42.62(17) . . . . ?
C17 C21 C22 C23 139.60(14) . . . . ?
N2 C22 C23 C24 -1.7(2) . . . . ?
C21 C22 C23 C24 175.98(13) . . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C23 C24 C25 C26 1.3(2) . . . . ?
C22 N2 C26 C25 0.9(2) . . . . ?
C24 C25 C26 N2 -2.1(2) . . . . ?
C11 P1 C31 C33 -168.11(10) . . . . ?
C41 P1 C31 C33 84.55(11) . . . . ?
Ru1 P1 C31 C33 -57.33(11) . . . . ?
C11 P1 C31 C32 -45.52(11) . . . . ?
C41 P1 C31 C32 -152.86(10) . . . . ?
Ru1 P1 C31 C32 65.26(11) . . . . ?
C11 P1 C41 C43 179.18(10) . . . . ?
C31 P1 C41 C43 -71.81(11) . . . . ?
Ru1 P1 C41 C43 68.46(10) . . . . ?
C11 P1 C41 C42 -52.65(11) . . . . ?
C31 P1 C41 C42 56.36(11) . . . . ?
Ru1 P1 C41 C42 -163.37(8) . . . . ?
C17 P2 C51 C52 -176.53(10) . . . . ?
C61 P2 C51 C52 -67.07(12) . . . . ?
Ru1 P2 C51 C52 72.24(11) . . . . ?
C17 P2 C51 C53 59.91(11) . . . . ?
C61 P2 C51 C53 169.37(10) . . . . ?
Ru1 P2 C51 C53 -51.32(12) . . . . ?
C51 P2 C61 C62 -140.99(10) . . . . ?
C17 P2 C61 C62 -32.58(12) . . . . ?
Ru1 P2 C61 C62 82.42(11) . . . . ?
C51 P2 C61 C63 96.84(12) . . . . ?
C17 P2 C61 C63 -154.74(11) . . . . ?
Ru1 P2 C61 C63 -39.74(13) . . . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_jk502
_database_code_depnum_ccdc_archive 'CCDC 1890861'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT411_jk502               
;
PROBLEM: Short Inter H...H Contact  H21B     ..H21B     .       1.97 Ang.  
RESPONSE: This short intermolecular contact may be 
an attractive H...H interaction.
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C104 H160 N8 O4 P8 Ru4, 2(C6 H6)'
_chemical_formula_sum            'C116 H172 N8 O4 P8 Ru4'
_exptl_crystal_recrystallization_method 
'the sample was obtained during the reaction from a benzene solution'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         2394.65

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                   10.94363(16)
_cell_length_b                   14.5049(2)
_cell_length_c                   19.0279(3)
_cell_angle_alpha                93.9991(12)
_cell_angle_beta                 94.2369(12)
_cell_angle_gamma                98.3955(12)
_cell_volume                     2969.94(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    101338
_cell_measurement_theta_min      2.2680
_cell_measurement_theta_max      34.1690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            200131
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         32.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22235
_reflns_number_gt                19676
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)
;
_computing_publication_material  '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)+(0.0324P)²+1.0255P] 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         22235
_refine_ls_number_parameters     704
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_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
Ru1A Ru 0.26883(2) 0.23074(2) 0.12535(2) 0.01175(2) Uani 1 1 d D . . . .
H1A H 0.2289(16) 0.2198(12) 0.0455(8) 0.026(4) Uiso 1 1 d D . . . .
P1A P 0.32688(3) 0.08480(2) 0.10889(2) 0.01352(5) Uani 1 1 d . . . . .
P2A P 0.25834(3) 0.38717(2) 0.10847(2) 0.01503(5) Uani 1 1 d . . . . .
O1A O 0.00061(9) 0.16360(8) 0.14201(6) 0.0325(2) Uani 1 1 d . . . . .
N1A N 0.45729(9) 0.27181(6) 0.10126(5) 0.01329(16) Uani 1 1 d . . . . .
N2A N 0.62772(9) 0.70922(7) 0.26795(5) 0.01495(17) Uani 1 1 d . . . . .
C1A C 0.10457(11) 0.19097(9) 0.13728(6) 0.0197(2) Uani 1 1 d . . . . .
C11A C 0.49652(10) 0.11336(8) 0.11984(7) 0.0172(2) Uani 1 1 d . . . . .
H11A H 0.525769 0.110969 0.170080 0.021 Uiso 1 1 calc R U . . .
H11B H 0.533295 0.066447 0.091329 0.021 Uiso 1 1 calc R U . . .
C12A C 0.53869(10) 0.20954(8) 0.09682(6) 0.01559(19) Uani 1 1 d . . . . .
C13A C 0.65775(11) 0.23169(9) 0.07750(7) 0.0222(2) Uani 1 1 d . . . . .
H13A H 0.709325 0.184988 0.071121 0.027 Uiso 1 1 calc R U . . .
C14A C 0.70030(12) 0.32583(10) 0.06755(7) 0.0237(2) Uani 1 1 d . . . . .
H14A H 0.782424 0.343687 0.055139 0.028 Uiso 1 1 calc R U . . .
C15A C 0.62419(11) 0.39129(9) 0.07566(6) 0.0196(2) Uani 1 1 d . . . . .
H15A H 0.655635 0.455195 0.071911 0.024 Uiso 1 1 calc R U . . .
C16A C 0.49630(10) 0.36541(8) 0.08986(6) 0.01464(19) Uani 1 1 d . . . . .
C17A C 0.41404(11) 0.43009(8) 0.09383(6) 0.01569(19) Uani 1 1 d . . . . .
C21A C 0.45644(12) 0.53175(8) 0.08390(6) 0.0181(2) Uani 1 1 d . . . . .
H21A H 0.383608 0.559072 0.065937 0.022 Uiso 1 1 calc R U . . .
H21B H 0.515425 0.534917 0.046810 0.022 Uiso 1 1 calc R U . . .
C22A C 0.51763(11) 0.59232(8) 0.14842(6) 0.01617(19) Uani 1 1 d . . . . .
C23A C 0.52856(12) 0.68948(8) 0.14953(6) 0.0188(2) Uani 1 1 d . . . . .
H23A H 0.498764 0.717729 0.109423 0.023 Uiso 1 1 calc R U . . .
C24A C 0.58279(11) 0.74453(8) 0.20905(6) 0.0177(2) Uani 1 1 d . . . . .
H24A H 0.588863 0.810487 0.208620 0.021 Uiso 1 1 calc R U . . .
C25A C 0.61973(12) 0.61571(8) 0.26598(6) 0.0179(2) Uani 1 1 d . . . . .
H25A H 0.652422 0.589125 0.306170 0.021 Uiso 1 1 calc R U . . .
C26A C 0.56625(12) 0.55613(8) 0.20830(6) 0.0188(2) Uani 1 1 d . . . . .
H26A H 0.562803 0.490457 0.209665 0.023 Uiso 1 1 calc R U . . .
C31A C 0.29720(11) 0.02477(8) 0.01881(6) 0.0184(2) Uani 1 1 d . . . . .
H31A H 0.339657 -0.031796 0.018033 0.022 Uiso 1 1 calc R U . . .
C32A C 0.35011(13) 0.08706(9) -0.03709(7) 0.0224(2) Uani 1 1 d . . . . .
H32A H 0.311207 0.143801 -0.036637 0.034 Uiso 1 1 calc R U . . .
H32B H 0.333019 0.052938 -0.083902 0.034 Uiso 1 1 calc R U . . .
H32C H 0.439875 0.104233 -0.026412 0.034 Uiso 1 1 calc R U . . .
C33A C 0.15833(13) -0.00808(10) 0.00125(8) 0.0281(3) Uani 1 1 d . . . . .
H33A H 0.127438 -0.050553 0.036013 0.042 Uiso 1 1 calc R U . . .
H33B H 0.144254 -0.040871 -0.046112 0.042 Uiso 1 1 calc R U . . .
H33C H 0.114330 0.046128 0.002598 0.042 Uiso 1 1 calc R U . . .
C41A C 0.29018(12) -0.01153(8) 0.16650(6) 0.0190(2) Uani 1 1 d . . . . .
H41A H 0.200292 -0.036826 0.155368 0.023 Uiso 1 1 calc R U . . .
C42A C 0.30631(15) 0.02529(10) 0.24443(7) 0.0288(3) Uani 1 1 d . . . . .
H42A H 0.393022 0.052762 0.257223 0.043 Uiso 1 1 calc R U . . .
H42B H 0.283340 -0.026352 0.273786 0.043 Uiso 1 1 calc R U . . .
H42C H 0.252911 0.073064 0.252231 0.043 Uiso 1 1 calc R U . . .
C43A C 0.36180(15) -0.09356(10) 0.15404(8) 0.0310(3) Uani 1 1 d . . . . .
H43A H 0.343335 -0.120323 0.105019 0.047 Uiso 1 1 calc R U . . .
H43B H 0.336951 -0.141494 0.186199 0.047 Uiso 1 1 calc R U . . .
H43C H 0.450947 -0.071348 0.162944 0.047 Uiso 1 1 calc R U . . .
C51A C 0.16339(12) 0.41378(9) 0.02903(7) 0.0205(2) Uani 1 1 d . . . . .
H51A H 0.180934 0.482734 0.024998 0.025 Uiso 1 1 calc R U . . .
C52A C 0.02468(12) 0.38793(11) 0.03480(8) 0.0291(3) Uani 1 1 d . . . . .
H52A H 0.005730 0.321522 0.042752 0.044 Uiso 1 1 calc R U . . .
H52B H -0.020833 0.399876 -0.009123 0.044 Uiso 1 1 calc R U . . .
H52C H -0.000085 0.425766 0.074471 0.044 Uiso 1 1 calc R U . . .
C53A C 0.19998(13) 0.36473(10) -0.03887(7) 0.0239(2) Uani 1 1 d . . . . .
H53A H 0.290479 0.374386 -0.039026 0.036 Uiso 1 1 calc R U . . .
H53B H 0.163625 0.390946 -0.080179 0.036 Uiso 1 1 calc R U . . .
H53C H 0.169158 0.297616 -0.040655 0.036 Uiso 1 1 calc R U . . .
C61A C 0.21491(13) 0.46418(9) 0.18317(7) 0.0238(2) Uani 1 1 d . . . . .
H61A H 0.285137 0.470113 0.220740 0.029 Uiso 1 1 calc R U . . .
C62A C 0.10004(15) 0.42023(11) 0.21713(8) 0.0326(3) Uani 1 1 d . . . . .
H62A H 0.025449 0.424639 0.186487 0.049 Uiso 1 1 calc R U . . .
H62C H 0.095988 0.453584 0.263293 0.049 Uiso 1 1 calc R U . . .
H62B H 0.105207 0.354363 0.223317 0.049 Uiso 1 1 calc R U . . .
C63A C 0.20025(15) 0.56457(10) 0.16777(9) 0.0316(3) Uani 1 1 d . . . . .
H63A H 0.275751 0.594667 0.149031 0.047 Uiso 1 1 calc R U . . .
H63B H 0.186243 0.599770 0.211547 0.047 Uiso 1 1 calc R U . . .
H63C H 0.129394 0.563401 0.132904 0.047 Uiso 1 1 calc R U . . .
Ru1B Ru 0.70861(2) 0.80462(2) 0.36167(2) 0.01240(2) Uani 1 1 d D . . . .
H1B H 0.7740(16) 0.8672(11) 0.4278(8) 0.028(4) Uiso 1 1 d D . . . .
P1B P 0.90111(3) 0.81628(2) 0.31744(2) 0.01541(5) Uani 1 1 d . . . . .
P2B P 0.55144(3) 0.77294(2) 0.43649(2) 0.01395(5) Uani 1 1 d . . . . .
O1B O 0.62093(10) 0.97602(7) 0.30925(6) 0.0293(2) Uani 1 1 d . . . . .
N1B N 0.77198(9) 0.68867(7) 0.40913(5) 0.01427(16) Uani 1 1 d . . . . .
N2B N 0.66203(9) 0.73303(7) 0.76018(5) 0.01574(17) Uani 1 1 d . . . . .
C1B C 0.65570(11) 0.90976(8) 0.32924(6) 0.0187(2) Uani 1 1 d . . . . .
C11B C 0.93378(11) 0.69645(8) 0.32711(6) 0.0191(2) Uani 1 1 d . . . . .
H11C H 0.901567 0.656485 0.283463 0.023 Uiso 1 1 calc R U . . .
H11D H 1.024580 0.697370 0.333341 0.023 Uiso 1 1 calc R U . . .
C12B C 0.87521(11) 0.65518(8) 0.38955(6) 0.0173(2) Uani 1 1 d . . . . .
C13B C 0.92314(13) 0.58393(10) 0.42097(7) 0.0244(2) Uani 1 1 d . . . . .
H13B H 0.997070 0.563824 0.406800 0.029 Uiso 1 1 calc R U . . .
C14B C 0.85867(13) 0.54180(10) 0.47496(7) 0.0245(2) Uani 1 1 d . . . . .
H14B H 0.887777 0.491135 0.496606 0.029 Uiso 1 1 calc R U . . .
C15B C 0.75510(12) 0.57343(9) 0.49610(6) 0.0203(2) Uani 1 1 d . . . . .
H15B H 0.712979 0.544732 0.532696 0.024 Uiso 1 1 calc R U . . .
C16B C 0.70809(11) 0.64985(8) 0.46387(6) 0.01499(19) Uani 1 1 d . . . . .
C17B C 0.60310(11) 0.68401(8) 0.48479(6) 0.01551(19) Uani 1 1 d . . . . .
C21B C 0.53018(11) 0.63953(8) 0.54171(6) 0.0178(2) Uani 1 1 d . . . . .
H21C H 0.528206 0.570996 0.535231 0.021 Uiso 1 1 calc R U . . .
H21D H 0.443670 0.651783 0.534466 0.021 Uiso 1 1 calc R U . . .
C22B C 0.57861(11) 0.67225(8) 0.61754(6) 0.0166(2) Uani 1 1 d . . . . .
C23B C 0.70151(11) 0.71120(9) 0.63755(6) 0.0184(2) Uani 1 1 d . . . . .
H23B H 0.759748 0.717876 0.602935 0.022 Uiso 1 1 calc R U . . .
C24B C 0.73891(11) 0.74018(8) 0.70775(6) 0.0177(2) Uani 1 1 d . . . . .
H24B H 0.823201 0.766518 0.719695 0.021 Uiso 1 1 calc R U . . .
C25B C 0.54297(11) 0.69559(9) 0.74037(6) 0.0189(2) Uani 1 1 d . . . . .
H25B H 0.486305 0.689819 0.775873 0.023 Uiso 1 1 calc R U . . .
C26B C 0.49893(11) 0.66522(9) 0.67146(6) 0.0196(2) Uani 1 1 d . . . . .
H26B H 0.414117 0.639478 0.660798 0.023 Uiso 1 1 calc R U . . .
C31B C 1.03429(11) 0.89349(9) 0.36684(7) 0.0213(2) Uani 1 1 d . . . . .
H31B H 1.108896 0.891459 0.339762 0.026 Uiso 1 1 calc R U . . .
C32B C 1.06123(13) 0.85846(11) 0.43974(7) 0.0273(3) Uani 1 1 d . . . . .
H32D H 0.986915 0.855806 0.465733 0.041 Uiso 1 1 calc R U . . .
H32E H 1.129317 0.901305 0.466191 0.041 Uiso 1 1 calc R U . . .
H32F H 1.084682 0.795875 0.433906 0.041 Uiso 1 1 calc R U . . .
C33B C 1.01036(14) 0.99473(10) 0.37538(9) 0.0307(3) Uani 1 1 d . . . . .
H33D H 0.995233 1.017280 0.328631 0.046 Uiso 1 1 calc R U . . .
H33E H 1.082846 1.033826 0.400925 0.046 Uiso 1 1 calc R U . . .
H33F H 0.937651 0.997974 0.402064 0.046 Uiso 1 1 calc R U . . .
C41B C 0.91860(12) 0.82629(9) 0.22177(6) 0.0212(2) Uani 1 1 d . . . . .
H41B H 0.848180 0.782080 0.196104 0.025 Uiso 1 1 calc R U . . .
C42B C 1.03678(13) 0.79554(10) 0.19614(7) 0.0262(3) Uani 1 1 d . . . . .
H42D H 1.109345 0.836198 0.220246 0.039 Uiso 1 1 calc R U . . .
H42E H 1.036865 0.799990 0.144992 0.039 Uiso 1 1 calc R U . . .
H42F H 1.039846 0.730733 0.206779 0.039 Uiso 1 1 calc R U . . .
C43B C 0.90313(16) 0.92324(12) 0.19898(8) 0.0340(3) Uani 1 1 d . . . . .
H43D H 0.828885 0.942433 0.217758 0.051 Uiso 1 1 calc R U . . .
H43E H 0.894517 0.921164 0.147237 0.051 Uiso 1 1 calc R U . . .
H43F H 0.976070 0.968265 0.217330 0.051 Uiso 1 1 calc R U . . .
C51B C 0.52627(11) 0.87478(8) 0.49696(6) 0.0189(2) Uani 1 1 d . . . . .
H51B H 0.507189 0.924597 0.465922 0.023 Uiso 1 1 calc R U . . .
C52B C 0.64468(13) 0.91583(10) 0.54351(7) 0.0253(3) Uani 1 1 d . . . . .
H52D H 0.669325 0.868431 0.573648 0.038 Uiso 1 1 calc R U . . .
H52E H 0.629205 0.970173 0.573211 0.038 Uiso 1 1 calc R U . . .
H52F H 0.711223 0.935120 0.513440 0.038 Uiso 1 1 calc R U . . .
C53B C 0.41742(14) 0.85710(10) 0.54331(8) 0.0280(3) Uani 1 1 d . . . . .
H53D H 0.340237 0.837571 0.513066 0.042 Uiso 1 1 calc R U . . .
H53E H 0.411364 0.914698 0.572116 0.042 Uiso 1 1 calc R U . . .
H53F H 0.431207 0.807758 0.574318 0.042 Uiso 1 1 calc R U . . .
C61B C 0.38856(11) 0.72697(9) 0.40068(6) 0.0199(2) Uani 1 1 d . . . . .
H61B H 0.336383 0.723120 0.441668 0.024 Uiso 1 1 calc R U . . .
C62B C 0.37478(13) 0.62890(10) 0.36311(8) 0.0273(3) Uani 1 1 d . . . . .
H62D H 0.409160 0.632540 0.317091 0.041 Uiso 1 1 calc R U . . .
H62E H 0.286798 0.602098 0.356162 0.041 Uiso 1 1 calc R U . . .
H62F H 0.419547 0.589199 0.391989 0.041 Uiso 1 1 calc R U . . .
C63B C 0.33923(13) 0.79491(11) 0.35191(8) 0.0277(3) Uani 1 1 d . . . . .
H63D H 0.340718 0.855497 0.378448 0.042 Uiso 1 1 calc R U . . .
H63E H 0.253922 0.769904 0.333557 0.042 Uiso 1 1 calc R U . . .
H63F H 0.391415 0.802915 0.312416 0.042 Uiso 1 1 calc R U . . .
C11S C 0.7958(3) 1.3132(2) 0.25952(16) 0.0348(6) Uani 0.835(8) 1 d D U P A 1
H11S H 0.763742 1.341724 0.220147 0.042 Uiso 0.835(8) 1 calc R U P A 1
C12S C 0.8523(3) 1.3677(2) 0.3179(2) 0.0419(7) Uani 0.835(8) 1 d D U P A 1
H12S H 0.858789 1.433813 0.319351 0.050 Uiso 0.835(8) 1 calc R U P A 1
C13S C 0.9000(4) 1.3255(3) 0.37498(18) 0.0492(9) Uani 0.835(8) 1 d D U P A 1
H13S H 0.940586 1.362904 0.415324 0.059 Uiso 0.835(8) 1 calc R U P A 1
C14S C 0.8885(4) 1.2297(3) 0.3732(2) 0.0516(9) Uani 0.835(8) 1 d D U P A 1
H14S H 0.921328 1.200993 0.412266 0.062 Uiso 0.835(8) 1 calc R U P A 1
C15S C 0.8296(3) 1.17570(19) 0.3150(2) 0.0505(8) Uani 0.835(8) 1 d D U P A 1
H15S H 0.819388 1.109461 0.314362 0.061 Uiso 0.835(8) 1 calc R U P A 1
C16S C 0.7853(2) 1.2173(2) 0.25759(19) 0.0410(7) Uani 0.835(8) 1 d D U P A 1
H16S H 0.747458 1.179862 0.216596 0.049 Uiso 0.835(8) 1 calc R U P A 1
C21S C 0.7953(19) 1.2821(12) 0.2640(10) 0.051(4) Uani 0.165(8) 1 d D U P A 2
H21S H 0.762485 1.290172 0.217595 0.061 Uiso 0.165(8) 1 calc R U P A 2
C22S C 0.865(2) 1.3562(11) 0.3040(9) 0.047(3) Uani 0.165(8) 1 d D U P A 2
H22S H 0.868088 1.418134 0.290137 0.057 Uiso 0.165(8) 1 calc R U P A 2
C23S C 0.9308(19) 1.3381(12) 0.3651(9) 0.047(3) Uani 0.165(8) 1 d D U P A 2
H23S H 0.986391 1.387330 0.390908 0.057 Uiso 0.165(8) 1 calc R U P A 2
C24S C 0.918(2) 1.2516(12) 0.3888(10) 0.048(3) Uani 0.165(8) 1 d D U P A 2
H24S H 0.964983 1.238802 0.429933 0.058 Uiso 0.165(8) 1 calc R U P A 2
C25S C 0.8349(14) 1.1843(10) 0.3519(12) 0.049(3) Uani 0.165(8) 1 d D U P A 2
H25S H 0.818870 1.124566 0.369856 0.058 Uiso 0.165(8) 1 calc R U P A 2
C26S C 0.7733(14) 1.1990(10) 0.2897(11) 0.050(3) Uani 0.165(8) 1 d D U P A 2
H26S H 0.715200 1.150333 0.265000 0.060 Uiso 0.165(8) 1 calc R U P A 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
Ru1A C1A 1.8416(12) . ?
Ru1A N1A 2.1535(9) . ?
Ru1A N2B 2.2525(10) 2_666 ?
Ru1A P1A 2.3048(3) . ?
Ru1A P2A 2.3317(3) . ?
Ru1A H1A 1.541(14) . ?
P1A C11A 1.8351(12) . ?
P1A C31A 1.8515(12) . ?
P1A C41A 1.8522(11) . ?
P2A C17A 1.7758(12) . ?
P2A C51A 1.8655(12) . ?
P2A C61A 1.8781(13) . ?
O1A C1A 1.1612(16) . ?
N1A C12A 1.3609(14) . ?
N1A C16A 1.3993(14) . ?
N2A C25A 1.3442(14) . ?
N2A C24A 1.3536(15) . ?
N2A Ru1B 2.2234(10) . ?
C11A C12A 1.5094(16) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.3788(16) . ?
C13A C14A 1.4073(18) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3596(18) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.4455(16) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3939(16) . ?
C17A C21A 1.5090(15) . ?
C21A C22A 1.5112(16) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C26A 1.3900(16) . ?
C22A C23A 1.3955(16) . ?
C23A C24A 1.3815(17) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3853(17) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C33A 1.5296(18) . ?
C31A C32A 1.5347(17) . ?
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 1.5294(19) . ?
C41A C43A 1.5319(18) . ?
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 C52A 1.5235(19) . ?
C51A C53A 1.5386(19) . ?
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 1.532(2) . ?
C61A C63A 1.5338(19) . ?
C61A H61A 1.0000 . ?
C62A H62A 0.9800 . ?
C62A H62C 0.9800 . ?
C62A H62B 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
Ru1B C1B 1.8379(12) . ?
Ru1B N1B 2.1414(9) . ?
Ru1B P1B 2.3136(3) . ?
Ru1B P2B 2.3278(3) . ?
Ru1B H1B 1.561(14) . ?
P1B C11B 1.8437(12) . ?
P1B C31B 1.8536(13) . ?
P1B C41B 1.8578(12) . ?
P2B C17B 1.7692(12) . ?
P2B C61B 1.8699(12) . ?
P2B C51B 1.8736(12) . ?
O1B C1B 1.1617(15) . ?
N1B C12B 1.3595(15) . ?
N1B C16B 1.4018(14) . ?
N2B C24B 1.3515(14) . ?
N2B C25B 1.3516(15) . ?
C11B C12B 1.5100(16) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.3780(17) . ?
C13B C14B 1.4126(18) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3602(18) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.4437(16) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3894(16) . ?
C17B C21B 1.5169(16) . ?
C21B C22B 1.5186(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C26B 1.3944(16) . ?
C22B C23B 1.3948(17) . ?
C23B C24B 1.3853(16) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3819(17) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C33B 1.5286(19) . ?
C31B C32B 1.5333(19) . ?
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 1.5291(19) . ?
C41B C42B 1.5300(18) . ?
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 C52B 1.5329(18) . ?
C51B C53B 1.5363(18) . ?
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 1.5272(19) . ?
C61B C62B 1.5287(19) . ?
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 . ?
C11S C12S 1.369(4) . ?
C11S C16S 1.377(3) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.389(4) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.374(5) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.372(4) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.376(4) . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
C21S C26S 1.328(13) . ?
C21S C22S 1.370(13) . ?
C21S H21S 0.9500 . ?
C22S C23S 1.383(13) . ?
C22S H22S 0.9500 . ?
C23S C24S 1.355(13) . ?
C23S H23S 0.9500 . ?
C24S C25S 1.349(13) . ?
C24S H24S 0.9500 . ?
C25S C26S 1.364(12) . ?
C25S H25S 0.9500 . ?
C26S H26S 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
C1A Ru1A N1A 174.62(4) . . ?
C1A Ru1A N2B 98.47(5) . 2_666 ?
N1A Ru1A N2B 86.80(4) . 2_666 ?
C1A Ru1A P1A 97.11(4) . . ?
N1A Ru1A P1A 80.85(3) . . ?
N2B Ru1A P1A 99.77(3) 2_666 . ?
C1A Ru1A P2A 99.10(4) . . ?
N1A Ru1A P2A 81.76(3) . . ?
N2B Ru1A P2A 91.45(3) 2_666 . ?
P1A Ru1A P2A 158.687(11) . . ?
C1A Ru1A H1A 86.0(6) . . ?
N1A Ru1A H1A 88.9(6) . . ?
N2B Ru1A H1A 172.2(6) 2_666 . ?
P1A Ru1A H1A 86.0(6) . . ?
P2A Ru1A H1A 81.4(6) . . ?
C11A P1A C31A 102.98(6) . . ?
C11A P1A C41A 104.46(5) . . ?
C31A P1A C41A 103.04(6) . . ?
C11A P1A Ru1A 101.53(4) . . ?
C31A P1A Ru1A 117.27(4) . . ?
C41A P1A Ru1A 124.78(4) . . ?
C17A P2A C51A 105.20(6) . . ?
C17A P2A C61A 106.98(6) . . ?
C51A P2A C61A 104.75(6) . . ?
C17A P2A Ru1A 101.83(4) . . ?
C51A P2A Ru1A 117.99(4) . . ?
C61A P2A Ru1A 118.80(4) . . ?
C12A N1A C16A 119.47(9) . . ?
C12A N1A Ru1A 121.93(7) . . ?
C16A N1A Ru1A 118.60(7) . . ?
C25A N2A C24A 116.56(10) . . ?
C25A N2A Ru1B 123.33(8) . . ?
C24A N2A Ru1B 120.11(8) . . ?
O1A C1A Ru1A 177.04(11) . . ?
C12A C11A P1A 110.78(8) . . ?
C12A C11A H11A 109.5 . . ?
P1A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
P1A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
N1A C12A C13A 123.75(11) . . ?
N1A C12A C11A 116.62(10) . . ?
C13A C12A C11A 119.47(10) . . ?
C12A C13A C14A 117.75(11) . . ?
C12A C13A H13A 121.1 . . ?
C14A C13A H13A 121.1 . . ?
C15A C14A C13A 120.18(11) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 121.21(11) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C17A C16A N1A 120.27(10) . . ?
C17A C16A C15A 122.43(10) . . ?
N1A C16A C15A 117.28(10) . . ?
C16A C17A C21A 120.61(10) . . ?
C16A C17A P2A 117.30(8) . . ?
C21A C17A P2A 122.06(9) . . ?
C17A C21A C22A 116.66(9) . . ?
C17A C21A H21A 108.1 . . ?
C22A C21A H21A 108.1 . . ?
C17A C21A H21B 108.1 . . ?
C22A C21A H21B 108.1 . . ?
H21A C21A H21B 107.3 . . ?
C26A C22A C23A 116.80(10) . . ?
C26A C22A C21A 123.11(10) . . ?
C23A C22A C21A 120.09(10) . . ?
C24A C23A C22A 119.89(11) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
N2A C24A C23A 123.32(10) . . ?
N2A C24A H24A 118.3 . . ?
C23A C24A H24A 118.3 . . ?
N2A C25A C26A 123.32(11) . . ?
N2A C25A H25A 118.3 . . ?
C26A C25A H25A 118.3 . . ?
C25A C26A C22A 120.08(11) . . ?
C25A C26A H26A 120.0 . . ?
C22A C26A H26A 120.0 . . ?
C33A C31A C32A 110.80(10) . . ?
C33A C31A P1A 110.42(9) . . ?
C32A C31A P1A 111.81(8) . . ?
C33A C31A H31A 107.9 . . ?
C32A C31A H31A 107.9 . . ?
P1A C31A H31A 107.9 . . ?
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 110.75(11) . . ?
C42A C41A P1A 110.87(9) . . ?
C43A C41A P1A 114.47(9) . . ?
C42A C41A H41A 106.8 . . ?
C43A C41A H41A 106.8 . . ?
P1A C41A H41A 106.8 . . ?
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 . . ?
C52A C51A C53A 109.83(11) . . ?
C52A C51A P2A 112.59(9) . . ?
C53A C51A P2A 111.18(8) . . ?
C52A C51A H51A 107.7 . . ?
C53A C51A H51A 107.7 . . ?
P2A C51A H51A 107.7 . . ?
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 108.91(11) . . ?
C62A C61A P2A 113.17(10) . . ?
C63A C61A P2A 116.79(10) . . ?
C62A C61A H61A 105.7 . . ?
C63A C61A H61A 105.7 . . ?
P2A C61A H61A 105.7 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62C C62A H62B 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 . . ?
C1B Ru1B N1B 174.66(4) . . ?
C1B Ru1B N2A 95.67(5) . . ?
N1B Ru1B N2A 89.35(4) . . ?
C1B Ru1B P1B 100.03(4) . . ?
N1B Ru1B P1B 81.77(3) . . ?
N2A Ru1B P1B 89.87(3) . . ?
C1B Ru1B P2B 95.74(4) . . ?
N1B Ru1B P2B 81.60(3) . . ?
N2A Ru1B P2B 99.34(3) . . ?
P1B Ru1B P2B 160.860(11) . . ?
C1B Ru1B H1B 87.9(6) . . ?
N1B Ru1B H1B 87.1(6) . . ?
N2A Ru1B H1B 175.6(6) . . ?
P1B Ru1B H1B 87.0(6) . . ?
P2B Ru1B H1B 82.8(6) . . ?
C11B P1B C31B 105.02(6) . . ?
C11B P1B C41B 101.03(6) . . ?
C31B P1B C41B 107.17(6) . . ?
C11B P1B Ru1B 99.71(4) . . ?
C31B P1B Ru1B 119.12(4) . . ?
C41B P1B Ru1B 121.34(4) . . ?
C17B P2B C61B 106.21(6) . . ?
C17B P2B C51B 111.19(5) . . ?
C61B P2B C51B 100.84(6) . . ?
C17B P2B Ru1B 102.02(4) . . ?
C61B P2B Ru1B 121.29(4) . . ?
C51B P2B Ru1B 115.11(4) . . ?
C12B N1B C16B 119.79(9) . . ?
C12B N1B Ru1B 121.49(7) . . ?
C16B N1B Ru1B 118.64(7) . . ?
C24B N2B C25B 115.90(10) . . ?
C24B N2B Ru1A 122.07(8) . 2_666 ?
C25B N2B Ru1A 121.81(7) . 2_666 ?
O1B C1B Ru1B 179.11(12) . . ?
C12B C11B P1B 111.66(8) . . ?
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 . . ?
N1B C12B C13B 123.62(11) . . ?
N1B C12B C11B 116.47(10) . . ?
C13B C12B C11B 119.82(11) . . ?
C12B C13B C14B 117.77(11) . . ?
C12B C13B H13B 121.1 . . ?
C14B C13B H13B 121.1 . . ?
C15B C14B C13B 120.32(11) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 121.13(11) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C17B C16B N1B 120.34(10) . . ?
C17B C16B C15B 122.33(10) . . ?
N1B C16B C15B 117.32(10) . . ?
C16B C17B C21B 120.64(10) . . ?
C16B C17B P2B 116.96(8) . . ?
C21B C17B P2B 122.13(8) . . ?
C17B C21B C22B 116.02(10) . . ?
C17B C21B H21C 108.3 . . ?
C22B C21B H21C 108.3 . . ?
C17B C21B H21D 108.3 . . ?
C22B C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C26B C22B C23B 116.34(11) . . ?
C26B C22B C21B 120.27(11) . . ?
C23B C22B C21B 123.39(10) . . ?
C24B C23B C22B 120.21(11) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
N2B C24B C23B 123.58(11) . . ?
N2B C24B H24B 118.2 . . ?
C23B C24B H24B 118.2 . . ?
N2B C25B C26B 123.78(11) . . ?
N2B C25B H25B 118.1 . . ?
C26B C25B H25B 118.1 . . ?
C25B C26B C22B 120.20(11) . . ?
C25B C26B H26B 119.9 . . ?
C22B C26B H26B 119.9 . . ?
C33B C31B C32B 109.79(12) . . ?
C33B C31B P1B 111.48(9) . . ?
C32B C31B P1B 110.17(9) . . ?
C33B C31B H31B 108.4 . . ?
C32B C31B H31B 108.4 . . ?
P1B C31B H31B 108.4 . . ?
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 111.08(11) . . ?
C43B C41B P1B 112.60(10) . . ?
C42B C41B P1B 114.63(9) . . ?
C43B C41B H41B 105.9 . . ?
C42B C41B H41B 105.9 . . ?
P1B C41B H41B 105.9 . . ?
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 . . ?
C52B C51B C53B 109.61(11) . . ?
C52B C51B P2B 111.55(8) . . ?
C53B C51B P2B 115.95(9) . . ?
C52B C51B H51B 106.4 . . ?
C53B C51B H51B 106.4 . . ?
P2B C51B H51B 106.4 . . ?
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 110.80(11) . . ?
C63B C61B P2B 110.41(9) . . ?
C62B C61B P2B 113.00(9) . . ?
C63B C61B H61B 107.5 . . ?
C62B C61B H61B 107.5 . . ?
P2B C61B H61B 107.5 . . ?
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 . . ?
C12S C11S C16S 120.3(3) . . ?
C12S C11S H11S 119.8 . . ?
C16S C11S H11S 119.8 . . ?
C11S C12S C13S 119.5(3) . . ?
C11S C12S H12S 120.3 . . ?
C13S C12S H12S 120.3 . . ?
C14S C13S C12S 120.1(3) . . ?
C14S C13S H13S 119.9 . . ?
C12S C13S H13S 119.9 . . ?
C15S C14S C13S 119.9(3) . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C15S C16S 120.1(3) . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0(2) . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C26S C21S C22S 120.5(13) . . ?
C26S C21S H21S 119.8 . . ?
C22S C21S H21S 119.8 . . ?
C21S C22S C23S 117.9(13) . . ?
C21S C22S H22S 121.0 . . ?
C23S C22S H22S 121.0 . . ?
C24S C23S C22S 121.4(14) . . ?
C24S C23S H23S 119.3 . . ?
C22S C23S H23S 119.3 . . ?
C25S C24S C23S 117.5(13) . . ?
C25S C24S H24S 121.3 . . ?
C23S C24S H24S 121.3 . . ?
C24S C25S C26S 122.2(13) . . ?
C24S C25S H25S 118.9 . . ?
C26S C25S H25S 118.9 . . ?
C21S C26S C25S 119.4(12) . . ?
C21S C26S H26S 120.3 . . ?
C25S C26S H26S 120.3 . . ?

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
C31A P1A C11A C12A 91.76(9) . . . . ?
C41A P1A C11A C12A -160.86(8) . . . . ?
Ru1A P1A C11A C12A -30.03(9) . . . . ?
C16A N1A C12A C13A -3.90(17) . . . . ?
Ru1A N1A C12A C13A 176.05(9) . . . . ?
C16A N1A C12A C11A 171.50(10) . . . . ?
Ru1A N1A C12A C11A -8.54(14) . . . . ?
P1A C11A C12A N1A 26.79(13) . . . . ?
P1A C11A C12A C13A -157.59(10) . . . . ?
N1A C12A C13A C14A 5.44(19) . . . . ?
C11A C12A C13A C14A -169.84(12) . . . . ?
C12A C13A C14A C15A -1.2(2) . . . . ?
C13A C14A C15A C16A -4.2(2) . . . . ?
C12A N1A C16A C17A 179.67(10) . . . . ?
Ru1A N1A C16A C17A -0.29(13) . . . . ?
C12A N1A C16A C15A -1.64(15) . . . . ?
Ru1A N1A C16A C15A 178.40(8) . . . . ?
C14A C15A C16A C17A -175.71(12) . . . . ?
C14A C15A C16A N1A 5.64(17) . . . . ?
N1A C16A C17A C21A 178.05(10) . . . . ?
C15A C16A C17A C21A -0.57(17) . . . . ?
N1A C16A C17A P2A -3.61(14) . . . . ?
C15A C16A C17A P2A 177.77(9) . . . . ?
C51A P2A C17A C16A -118.56(9) . . . . ?
C61A P2A C17A C16A 130.42(9) . . . . ?
Ru1A P2A C17A C16A 5.07(9) . . . . ?
C51A P2A C17A C21A 59.76(10) . . . . ?
C61A P2A C17A C21A -51.27(10) . . . . ?
Ru1A P2A C17A C21A -176.62(8) . . . . ?
C16A C17A C21A C22A -84.67(14) . . . . ?
P2A C17A C21A C22A 97.07(12) . . . . ?
C17A C21A C22A C26A 18.27(17) . . . . ?
C17A C21A C22A C23A -162.40(11) . . . . ?
C26A C22A C23A C24A -1.66(18) . . . . ?
C21A C22A C23A C24A 178.97(11) . . . . ?
C25A N2A C24A C23A 1.33(17) . . . . ?
Ru1B N2A C24A C23A -178.38(9) . . . . ?
C22A C23A C24A N2A 0.27(19) . . . . ?
C24A N2A C25A C26A -1.54(18) . . . . ?
Ru1B N2A C25A C26A 178.17(9) . . . . ?
N2A C25A C26A C22A 0.14(19) . . . . ?
C23A C22A C26A C25A 1.46(18) . . . . ?
C21A C22A C26A C25A -179.18(12) . . . . ?
C11A P1A C31A C33A 177.79(9) . . . . ?
C41A P1A C31A C33A 69.35(10) . . . . ?
Ru1A P1A C31A C33A -71.74(9) . . . . ?
C11A P1A C31A C32A -58.35(9) . . . . ?
C41A P1A C31A C32A -166.79(9) . . . . ?
Ru1A P1A C31A C32A 52.12(10) . . . . ?
C11A P1A C41A C42A 74.10(10) . . . . ?
C31A P1A C41A C42A -178.57(9) . . . . ?
Ru1A P1A C41A C42A -41.40(11) . . . . ?
C11A P1A C41A C43A -52.06(11) . . . . ?
C31A P1A C41A C43A 55.27(11) . . . . ?
Ru1A P1A C41A C43A -167.56(9) . . . . ?
C17A P2A C51A C52A -175.81(9) . . . . ?
C61A P2A C51A C52A -63.20(11) . . . . ?
Ru1A P2A C51A C52A 71.55(10) . . . . ?
C17A P2A C51A C53A 60.46(10) . . . . ?
C61A P2A C51A C53A 173.07(9) . . . . ?
Ru1A P2A C51A C53A -52.18(10) . . . . ?
C17A P2A C61A C62A -162.46(10) . . . . ?
C51A P2A C61A C62A 86.20(11) . . . . ?
Ru1A P2A C61A C62A -48.11(11) . . . . ?
C17A P2A C61A C63A 69.87(12) . . . . ?
C51A P2A C61A C63A -41.47(12) . . . . ?
Ru1A P2A C61A C63A -175.78(9) . . . . ?
C31B P1B C11B C12B 92.85(10) . . . . ?
C41B P1B C11B C12B -155.83(9) . . . . ?
Ru1B P1B C11B C12B -31.01(9) . . . . ?
C16B N1B C12B C13B -0.36(18) . . . . ?
Ru1B N1B C12B C13B 176.59(10) . . . . ?
C16B N1B C12B C11B 176.16(10) . . . . ?
Ru1B N1B C12B C11B -6.88(14) . . . . ?
P1B C11B C12B N1B 26.92(14) . . . . ?
P1B C11B C12B C13B -156.42(11) . . . . ?
N1B C12B C13B C14B 2.1(2) . . . . ?
C11B C12B C13B C14B -174.35(12) . . . . ?
C12B C13B C14B C15B -2.1(2) . . . . ?
C13B C14B C15B C16B 0.4(2) . . . . ?
C12B N1B C16B C17B 179.43(11) . . . . ?
Ru1B N1B C16B C17B 2.39(14) . . . . ?
C12B N1B C16B C15B -1.30(16) . . . . ?
Ru1B N1B C16B C15B -178.34(8) . . . . ?
C14B C15B C16B C17B -179.49(12) . . . . ?
C14B C15B C16B N1B 1.25(18) . . . . ?
N1B C16B C17B C21B 177.25(10) . . . . ?
C15B C16B C17B C21B -1.99(17) . . . . ?
N1B C16B C17B P2B 3.13(15) . . . . ?
C15B C16B C17B P2B -176.11(9) . . . . ?
C61B P2B C17B C16B 121.78(9) . . . . ?
C51B P2B C17B C16B -129.38(9) . . . . ?
Ru1B P2B C17B C16B -6.16(10) . . . . ?
C61B P2B C17B C21B -52.24(10) . . . . ?
C51B P2B C17B C21B 56.59(11) . . . . ?
Ru1B P2B C17B C21B 179.82(8) . . . . ?
C16B C17B C21B C22B 83.46(14) . . . . ?
P2B C17B C21B C22B -102.73(11) . . . . ?
C17B C21B C22B C26B 155.63(11) . . . . ?
C17B C21B C22B C23B -23.62(17) . . . . ?
C26B C22B C23B C24B 0.23(18) . . . . ?
C21B C22B C23B C24B 179.51(11) . . . . ?
C25B N2B C24B C23B -0.36(17) . . . . ?
Ru1A N2B C24B C23B 174.41(9) 2_666 . . . ?
C22B C23B C24B N2B 0.09(19) . . . . ?
C24B N2B C25B C26B 0.30(18) . . . . ?
Ru1A N2B C25B C26B -174.47(10) 2_666 . . . ?
N2B C25B C26B C22B 0.0(2) . . . . ?
C23B C22B C26B C25B -0.27(18) . . . . ?
C21B C22B C26B C25B -179.58(11) . . . . ?
C11B P1B C31B C33B -169.63(10) . . . . ?
C41B P1B C31B C33B 83.50(11) . . . . ?
Ru1B P1B C31B C33B -59.18(11) . . . . ?
C11B P1B C31B C32B -47.49(10) . . . . ?
C41B P1B C31B C32B -154.36(9) . . . . ?
Ru1B P1B C31B C32B 62.96(10) . . . . ?
C11B P1B C41B C43B -176.83(10) . . . . ?
C31B P1B C41B C43B -67.16(11) . . . . ?
Ru1B P1B C41B C43B 74.52(11) . . . . ?
C11B P1B C41B C42B -48.55(11) . . . . ?
C31B P1B C41B C42B 61.12(11) . . . . ?
Ru1B P1B C41B C42B -157.20(8) . . . . ?
C17B P2B C51B C52B 57.89(10) . . . . ?
C61B P2B C51B C52B 170.17(9) . . . . ?
Ru1B P2B C51B C52B -57.47(10) . . . . ?
C17B P2B C51B C53B -68.52(11) . . . . ?
C61B P2B C51B C53B 43.76(11) . . . . ?
Ru1B P2B C51B C53B 176.12(8) . . . . ?
C17B P2B C61B C63B -174.49(9) . . . . ?
C51B P2B C61B C63B 69.47(10) . . . . ?
Ru1B P2B C61B C63B -58.99(10) . . . . ?
C17B P2B C61B C62B -49.77(10) . . . . ?
C51B P2B C61B C62B -165.81(9) . . . . ?
Ru1B P2B C61B C62B 65.72(10) . . . . ?
C16S C11S C12S C13S 0.6(4) . . . . ?
C11S C12S C13S C14S -1.1(5) . . . . ?
C12S C13S C14S C15S -0.1(6) . . . . ?
C13S C14S C15S C16S 1.9(6) . . . . ?
C14S C15S C16S C11S -2.5(5) . . . . ?
C12S C11S C16S C15S 1.2(4) . . . . ?
C26S C21S C22S C23S 12(3) . . . . ?
C21S C22S C23S C24S -7(3) . . . . ?
C22S C23S C24S C25S -2(3) . . . . ?
C23S C24S C25S C26S 5(3) . . . . ?
C22S C21S C26S C25S -9(3) . . . . ?
C24S C25S C26S C21S 0(3) . . . . ?

_refine_diff_density_max         1.408
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_jk504
_database_code_depnum_ccdc_archive 'CCDC 1890860'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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         'C26 H41 Cl N2 O P2 Ru'
_chemical_formula_sum            'C26 H41 Cl N2 O P2 Ru'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into an acetone solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         596.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

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

_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                   16.45910(11)
_cell_length_b                   8.04650(5)
_cell_length_c                   22.02981(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.8904(8)
_cell_angle_gamma                90
_cell_volume                     2760.44(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    53412
_cell_measurement_theta_min      2.8410
_cell_measurement_theta_max      74.8650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    6.740
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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           CuK\a
_diffrn_radiation_wavelength     1.54184
_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            65544
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5430
_reflns_number_gt                5277
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
The structure was refined as a mixed crystal (in other words, a solid 
solution) of two diastereomers, namely the same site of the unit cell 
can be occupied by the molecules with R (the main component with a volume 
fraction of 0.782(6)) or S configuration of the carbon atom C17, which 
takes the form of substitutional disordering.

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)+(0.1120P)²+0.4949P] 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         5430
_refine_ls_number_parameters     404
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.085
_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 0.79823(2) 0.34682(2) 0.57074(2) 0.02848(13) Uani 1 1 d D . . . .
H1 H 0.8564(18) 0.480(3) 0.5576(16) 0.040(8) Uiso 1 1 d D . . . .
Cl1 Cl 0.68557(5) 0.13396(8) 0.57684(3) 0.03953(19) Uani 1 1 d . . . . .
P1 P 0.79439(4) 0.52230(8) 0.65296(3) 0.03004(18) Uani 1 1 d . . . . .
P2 P 0.77992(4) 0.23386(8) 0.47071(3) 0.03214(18) Uani 1 1 d D U . . .
C611 C 0.7866(8) 0.0061(12) 0.4566(5) 0.042(3) Uani 0.588(13) 1 d D U P A 1
H611 H 0.730544 -0.038152 0.458071 0.050 Uiso 0.588(13) 1 calc R U P A 1
C612 C 0.8529(12) -0.077(2) 0.5137(8) 0.047(3) Uani 0.588(13) 1 d D U P A 1
H61A H 0.910482 -0.037047 0.516922 0.071 Uiso 0.588(13) 1 calc R U P A 1
H61B H 0.850266 -0.197536 0.507748 0.071 Uiso 0.588(13) 1 calc R U P A 1
H61C H 0.840663 -0.048786 0.553165 0.071 Uiso 0.588(13) 1 calc R U P A 1
C613 C 0.7902(6) -0.0506(7) 0.3935(3) 0.057(2) Uani 0.588(13) 1 d D U P A 1
H61D H 0.744767 0.004246 0.359157 0.085 Uiso 0.588(13) 1 calc R U P A 1
H61E H 0.782031 -0.171241 0.389960 0.085 Uiso 0.588(13) 1 calc R U P A 1
H61F H 0.846272 -0.022171 0.389679 0.085 Uiso 0.588(13) 1 calc R U P A 1
C621 C 0.7714(9) 0.0007(13) 0.4665(7) 0.031(3) Uani 0.412(13) 1 d D U P A 2
H621 H 0.734404 -0.027821 0.493178 0.037 Uiso 0.412(13) 1 calc R U P A 2
C622 C 0.8580(17) -0.078(3) 0.5019(12) 0.055(6) Uani 0.412(13) 1 d D U P A 2
H62A H 0.898574 -0.054331 0.478828 0.083 Uiso 0.412(13) 1 calc R U P A 2
H62B H 0.851021 -0.198979 0.504147 0.083 Uiso 0.412(13) 1 calc R U P A 2
H62C H 0.880168 -0.032853 0.545413 0.083 Uiso 0.412(13) 1 calc R U P A 2
C623 C 0.7274(6) -0.0757(11) 0.4034(5) 0.057(3) Uani 0.412(13) 1 d D U P A 2
H62D H 0.666360 -0.046033 0.389549 0.086 Uiso 0.412(13) 1 calc R U P A 2
H62E H 0.733374 -0.196779 0.406960 0.086 Uiso 0.412(13) 1 calc R U P A 2
H62F H 0.753228 -0.034899 0.371962 0.086 Uiso 0.412(13) 1 calc R U P A 2
O1 O 0.95740(17) 0.1647(3) 0.64607(13) 0.0599(7) Uani 1 1 d . . . . .
N1 N 0.69137(13) 0.4965(3) 0.51568(10) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.89474(19) 0.2320(4) 0.61738(14) 0.0405(6) Uani 1 1 d . . . . .
C11 C 0.73105(18) 0.6933(4) 0.60504(13) 0.0352(5) Uani 1 1 d . . . . .
H11A H 0.697312 0.746754 0.629592 0.042 Uiso 1 1 calc R U . . .
H11B H 0.770675 0.777751 0.597790 0.042 Uiso 1 1 calc R U . . .
C12 C 0.67130(18) 0.6373(3) 0.54171(14) 0.0326(6) Uani 1 1 d . . . . .
C13 C 0.60045(18) 0.7335(4) 0.50899(15) 0.0397(6) Uani 1 1 d . . . . .
H13 H 0.587261 0.831458 0.528013 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5497(2) 0.6852(4) 0.44877(17) 0.0452(7) Uani 1 1 d . . . . .
H14 H 0.500182 0.747629 0.426197 0.054 Uiso 1 1 calc R U . . .
C15 C 0.57167(18) 0.5444(4) 0.42138(15) 0.0412(6) Uani 1 1 d . . . . .
H15 H 0.538237 0.512032 0.379213 0.049 Uiso 1 1 calc R U . . .
C16 C 0.64244(16) 0.4508(3) 0.45551(13) 0.0329(5) Uani 1 1 d . . . . .
C17 C 0.66524(17) 0.2908(4) 0.42846(13) 0.0354(5) Uani 1 1 d D U . . .
H17 H 0.632366 0.204365 0.443401 0.043 Uiso 0.782(6) 1 calc R U P B 1
H17A H 0.667164 0.327638 0.385596 0.043 Uiso 0.218(6) 1 calc R U P B 2
N21 N 0.3681(3) 0.1226(7) 0.2576(3) 0.0481(13) Uani 0.782(6) 1 d D U P B 1
C211 C 0.6311(2) 0.2755(4) 0.35658(16) 0.0343(8) Uani 0.782(6) 1 d D U P B 1
H21A H 0.667448 0.193653 0.343762 0.041 Uiso 0.782(6) 1 calc R U P B 1
H21B H 0.639717 0.383990 0.338371 0.041 Uiso 0.782(6) 1 calc R U P B 1
C212 C 0.5379(2) 0.2251(5) 0.3244(3) 0.0304(9) Uani 0.782(6) 1 d D U P B 1
C213 C 0.4949(4) 0.2759(5) 0.2622(3) 0.0339(9) Uani 0.782(6) 1 d D U P B 1
H213 H 0.522366 0.348291 0.240863 0.041 Uiso 0.782(6) 1 calc R U P B 1
C215 C 0.4084(4) 0.0755(6) 0.3178(4) 0.0396(11) Uani 0.782(6) 1 d D U P B 1
H215 H 0.378347 0.005755 0.338008 0.047 Uiso 0.782(6) 1 calc R U P B 1
C214 C 0.4132(5) 0.2228(8) 0.2314(2) 0.0435(12) Uani 0.782(6) 1 d D U P B 1
H214 H 0.386324 0.259000 0.188571 0.052 Uiso 0.782(6) 1 calc R U P B 1
C216 C 0.4916(4) 0.1218(6) 0.3528(2) 0.0347(10) Uani 0.782(6) 1 d D U P B 1
H216 H 0.517043 0.083912 0.395591 0.042 Uiso 0.782(6) 1 calc R U P B 1
N22 N 0.3813(11) 0.167(2) 0.2371(8) 0.038(3) Uani 0.218(6) 1 d D U P B 2
C221 C 0.5985(8) 0.1647(15) 0.4108(7) 0.042(3) Uani 0.218(6) 1 d D U P B 2
H22A H 0.574497 0.157552 0.446550 0.051 Uiso 0.218(6) 1 calc R U P B 2
H22B H 0.627314 0.057271 0.409706 0.051 Uiso 0.218(6) 1 calc R U P B 2
C222 C 0.5231(10) 0.176(2) 0.3496(7) 0.030(3) Uani 0.218(6) 1 d D U P B 2
C223 C 0.5244(11) 0.2504(19) 0.2937(10) 0.033(3) Uani 0.218(6) 1 d D U P B 2
H223 H 0.574949 0.305168 0.292457 0.039 Uiso 0.218(6) 1 calc R U P B 2
C224 C 0.3786(13) 0.091(2) 0.2905(11) 0.037(3) Uani 0.218(6) 1 d D U P B 2
H224 H 0.328004 0.032701 0.289448 0.044 Uiso 0.218(6) 1 calc R U P B 2
C225 C 0.4547(15) 0.247(2) 0.2409(9) 0.036(3) Uani 0.218(6) 1 d D U P B 2
H225 H 0.457442 0.303639 0.203814 0.044 Uiso 0.218(6) 1 calc R U P B 2
C226 C 0.4461(13) 0.0946(19) 0.3465(8) 0.031(3) Uani 0.218(6) 1 d D U P B 2
H226 H 0.440982 0.041994 0.383732 0.038 Uiso 0.218(6) 1 calc R U P B 2
C31 C 0.8897(2) 0.6299(4) 0.70782(15) 0.0368(6) Uani 1 1 d . . . . .
H31 H 0.914554 0.554305 0.745275 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8669(2) 0.7926(4) 0.73466(16) 0.0463(7) Uani 1 1 d . . . . .
H32A H 0.848661 0.875231 0.700234 0.069 Uiso 1 1 calc R U . . .
H32B H 0.917390 0.833948 0.768718 0.069 Uiso 1 1 calc R U . . .
H32C H 0.820147 0.772546 0.752193 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9600(2) 0.6594(4) 0.67774(17) 0.0411(7) Uani 1 1 d . . . . .
H33A H 0.971491 0.555782 0.658621 0.062 Uiso 1 1 calc R U . . .
H33B H 1.012478 0.696571 0.710883 0.062 Uiso 1 1 calc R U . . .
H33C H 0.941117 0.744851 0.644412 0.062 Uiso 1 1 calc R U . . .
C41 C 0.73831(18) 0.4572(4) 0.70981(14) 0.0379(6) Uani 1 1 d . . . . .
H41 H 0.749011 0.543096 0.744329 0.045 Uiso 1 1 calc R U . . .
C42 C 0.7769(2) 0.2927(5) 0.74067(15) 0.0448(7) Uani 1 1 d . . . . .
H42A H 0.771201 0.209228 0.707135 0.067 Uiso 1 1 calc R U . . .
H42B H 0.746454 0.254663 0.769674 0.067 Uiso 1 1 calc R U . . .
H42C H 0.837807 0.308659 0.764976 0.067 Uiso 1 1 calc R U . . .
C43 C 0.64201(19) 0.4439(4) 0.67658(16) 0.0441(7) Uani 1 1 d . . . . .
H43A H 0.618800 0.553672 0.660845 0.066 Uiso 1 1 calc R U . . .
H43B H 0.614612 0.402829 0.707084 0.066 Uiso 1 1 calc R U . . .
H43C H 0.630511 0.366654 0.640387 0.066 Uiso 1 1 calc R U . . .
C51 C 0.8438(2) 0.3167(4) 0.42215(16) 0.0417(6) Uani 1 1 d . . . . .
H51 H 0.827095 0.255269 0.380461 0.050 Uiso 1 1 calc R U . . .
C52 C 0.9391(2) 0.2855(5) 0.45707(18) 0.0540(8) Uani 1 1 d . . . . .
H52A H 0.953683 0.323002 0.501650 0.081 Uiso 1 1 calc R U . . .
H52B H 0.973452 0.347129 0.435692 0.081 Uiso 1 1 calc R U . . .
H52C H 0.951172 0.166458 0.456270 0.081 Uiso 1 1 calc R U . . .
C53 C 0.8265(2) 0.5003(4) 0.40789(16) 0.0462(7) Uani 1 1 d . . . . .
H53A H 0.766248 0.516128 0.381956 0.069 Uiso 1 1 calc R U . . .
H53B H 0.863616 0.541665 0.384227 0.069 Uiso 1 1 calc R U . . .
H53C H 0.838634 0.561720 0.448267 0.069 Uiso 1 1 calc R U . . .


_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 C1 1.837(3) . ?
Ru1 N1 2.152(2) . ?
Ru1 P2 2.3115(7) . ?
Ru1 P1 2.3136(6) . ?
Ru1 Cl1 2.5596(7) . ?
Ru1 H1 1.525(18) . ?
P1 C11 1.839(3) . ?
P1 C31 1.856(3) . ?
P1 C41 1.856(3) . ?
P2 C51 1.850(3) . ?
P2 C611 1.868(9) . ?
P2 C17 1.871(3) . ?
P2 C621 1.881(10) . ?
C611 C613 1.482(10) . ?
C611 C612 1.526(11) . ?
C611 H611 1.0000 . ?
C612 H61A 0.9800 . ?
C612 H61B 0.9800 . ?
C612 H61C 0.9800 . ?
C613 H61D 0.9800 . ?
C613 H61E 0.9800 . ?
C613 H61F 0.9800 . ?
C621 C623 1.477(12) . ?
C621 C622 1.525(15) . ?
C621 H621 1.0000 . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
O1 C1 1.155(4) . ?
N1 C12 1.358(3) . ?
N1 C16 1.360(3) . ?
C11 C12 1.493(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(4) . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.516(4) . ?
C17 C221 1.453(12) . ?
C17 C211 1.504(4) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
N21 C215 1.331(8) . ?
N21 C214 1.345(8) . ?
C211 C212 1.522(5) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.384(6) . ?
C212 C216 1.404(7) . ?
C213 C214 1.363(7) . ?
C213 H213 0.9500 . ?
C215 C216 1.387(8) . ?
C215 H215 0.9500 . ?
C214 H214 0.9500 . ?
C216 H216 0.9500 . ?
N22 C224 1.339(17) . ?
N22 C225 1.347(16) . ?
C221 C222 1.512(14) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.376(16) . ?
C222 C226 1.408(16) . ?
C223 C225 1.344(17) . ?
C223 H223 0.9500 . ?
C224 C226 1.368(17) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C31 C33 1.527(4) . ?
C31 C32 1.532(4) . ?
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 1.519(4) . ?
C41 C42 1.530(4) . ?
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 1.518(5) . ?
C51 C52 1.527(5) . ?
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 . ?

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
C1 Ru1 N1 175.70(11) . . ?
C1 Ru1 P2 99.08(9) . . ?
N1 Ru1 P2 81.50(6) . . ?
C1 Ru1 P1 96.13(9) . . ?
N1 Ru1 P1 82.83(6) . . ?
P2 Ru1 P1 163.37(3) . . ?
C1 Ru1 Cl1 98.28(10) . . ?
N1 Ru1 Cl1 86.00(6) . . ?
P2 Ru1 Cl1 85.06(2) . . ?
P1 Ru1 Cl1 99.40(2) . . ?
C1 Ru1 H1 88.6(13) . . ?
N1 Ru1 H1 87.1(13) . . ?
P2 Ru1 H1 89.5(12) . . ?
P1 Ru1 H1 84.1(12) . . ?
Cl1 Ru1 H1 171.8(13) . . ?
C11 P1 C31 103.13(14) . . ?
C11 P1 C41 106.56(13) . . ?
C31 P1 C41 101.09(14) . . ?
C11 P1 Ru1 99.29(9) . . ?
C31 P1 Ru1 124.28(10) . . ?
C41 P1 Ru1 120.12(10) . . ?
C51 P2 C611 100.5(4) . . ?
C51 P2 C17 107.15(14) . . ?
C611 P2 C17 105.2(4) . . ?
C51 P2 C621 112.2(5) . . ?
C17 P2 C621 99.9(4) . . ?
C51 P2 Ru1 119.10(11) . . ?
C611 P2 Ru1 123.2(3) . . ?
C17 P2 Ru1 100.20(9) . . ?
C621 P2 Ru1 115.1(4) . . ?
C613 C611 C612 113.8(9) . . ?
C613 C611 P2 118.7(6) . . ?
C612 C611 P2 110.9(9) . . ?
C613 C611 H611 103.8 . . ?
C612 C611 H611 103.8 . . ?
P2 C611 H611 103.8 . . ?
C611 C612 H61A 109.5 . . ?
C611 C612 H61B 109.5 . . ?
H61A C612 H61B 109.5 . . ?
C611 C612 H61C 109.5 . . ?
H61A C612 H61C 109.5 . . ?
H61B C612 H61C 109.5 . . ?
C611 C613 H61D 109.5 . . ?
C611 C613 H61E 109.5 . . ?
H61D C613 H61E 109.5 . . ?
C611 C613 H61F 109.5 . . ?
H61D C613 H61F 109.5 . . ?
H61E C613 H61F 109.5 . . ?
C623 C621 C622 113.5(13) . . ?
C623 C621 P2 117.9(8) . . ?
C622 C621 P2 110.4(13) . . ?
C623 C621 H621 104.5 . . ?
C622 C621 H621 104.5 . . ?
P2 C621 H621 104.5 . . ?
C621 C622 H62A 109.5 . . ?
C621 C622 H62B 109.5 . . ?
H62A C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C623 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
H62D C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62D C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C12 N1 C16 119.2(2) . . ?
C12 N1 Ru1 119.67(17) . . ?
C16 N1 Ru1 121.07(17) . . ?
O1 C1 Ru1 177.2(3) . . ?
C12 C11 P1 113.0(2) . . ?
C12 C11 H11A 109.0 . . ?
P1 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
P1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 121.6(3) . . ?
N1 C12 C11 118.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N1 C16 C15 120.7(2) . . ?
N1 C16 C17 117.9(2) . . ?
C15 C16 C17 121.3(2) . . ?
C221 C17 C16 115.9(6) . . ?
C211 C17 C16 115.3(2) . . ?
C221 C17 P2 121.0(5) . . ?
C211 C17 P2 118.4(2) . . ?
C16 C17 P2 110.52(18) . . ?
C211 C17 H17 103.4 . . ?
C16 C17 H17 103.4 . . ?
P2 C17 H17 103.4 . . ?
C221 C17 H17A 101.9 . . ?
C16 C17 H17A 101.9 . . ?
P2 C17 H17A 101.9 . . ?
C215 N21 C214 115.5(5) . . ?
C17 C211 C212 119.3(3) . . ?
C17 C211 H21A 107.5 . . ?
C212 C211 H21A 107.5 . . ?
C17 C211 H21B 107.5 . . ?
C212 C211 H21B 107.5 . . ?
H21A C211 H21B 107.0 . . ?
C213 C212 C216 116.0(4) . . ?
C213 C212 C211 119.9(5) . . ?
C216 C212 C211 124.1(5) . . ?
C214 C213 C212 120.4(4) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
N21 C215 C216 124.1(5) . . ?
N21 C215 H215 117.9 . . ?
C216 C215 H215 117.9 . . ?
N21 C214 C213 124.6(5) . . ?
N21 C214 H214 117.7 . . ?
C213 C214 H214 117.7 . . ?
C215 C216 C212 119.4(4) . . ?
C215 C216 H216 120.3 . . ?
C212 C216 H216 120.3 . . ?
C224 N22 C225 116.5(15) . . ?
C17 C221 C222 121.9(11) . . ?
C17 C221 H22A 106.8 . . ?
C222 C221 H22A 106.8 . . ?
C17 C221 H22B 106.8 . . ?
C222 C221 H22B 106.8 . . ?
H22A C221 H22B 106.7 . . ?
C223 C222 C226 115.7(12) . . ?
C223 C222 C221 125.4(16) . . ?
C226 C222 C221 118.8(17) . . ?
C225 C223 C222 120.6(12) . . ?
C225 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
N22 C224 C226 122.4(16) . . ?
N22 C224 H224 118.8 . . ?
C226 C224 H224 118.8 . . ?
C223 C225 N22 124.1(14) . . ?
C223 C225 H225 117.9 . . ?
N22 C225 H225 117.9 . . ?
C224 C226 C222 120.5(14) . . ?
C224 C226 H226 119.7 . . ?
C222 C226 H226 119.7 . . ?
C33 C31 C32 110.4(3) . . ?
C33 C31 P1 112.9(2) . . ?
C32 C31 P1 112.9(2) . . ?
C33 C31 H31 106.7 . . ?
C32 C31 H31 106.7 . . ?
P1 C31 H31 106.7 . . ?
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 111.8(3) . . ?
C43 C41 P1 111.3(2) . . ?
C42 C41 P1 108.57(19) . . ?
C43 C41 H41 108.3 . . ?
C42 C41 H41 108.3 . . ?
P1 C41 H41 108.3 . . ?
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 110.9(3) . . ?
C53 C51 P2 111.5(2) . . ?
C52 C51 P2 109.4(2) . . ?
C53 C51 H51 108.3 . . ?
C52 C51 H51 108.3 . . ?
P2 C51 H51 108.3 . . ?
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 . . ?

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
C51 P2 C611 C613 -33.2(9) . . . . ?
C17 P2 C611 C613 77.9(9) . . . . ?
Ru1 P2 C611 C613 -168.7(6) . . . . ?
C51 P2 C611 C612 101.4(12) . . . . ?
C17 P2 C611 C612 -147.5(11) . . . . ?
Ru1 P2 C611 C612 -34.1(13) . . . . ?
C51 P2 C621 C623 -62.9(11) . . . . ?
C17 P2 C621 C623 50.4(10) . . . . ?
Ru1 P2 C621 C623 156.7(8) . . . . ?
C51 P2 C621 C622 69.9(17) . . . . ?
C17 P2 C621 C622 -176.9(16) . . . . ?
Ru1 P2 C621 C622 -70.6(17) . . . . ?
C31 P1 C11 C12 156.6(2) . . . . ?
C41 P1 C11 C12 -97.4(2) . . . . ?
Ru1 P1 C11 C12 28.0(2) . . . . ?
C16 N1 C12 C13 1.8(4) . . . . ?
Ru1 N1 C12 C13 -177.0(2) . . . . ?
C16 N1 C12 C11 -174.0(2) . . . . ?
Ru1 N1 C12 C11 7.2(3) . . . . ?
P1 C11 C12 N1 -25.2(3) . . . . ?
P1 C11 C12 C13 158.9(2) . . . . ?
N1 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 175.5(3) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C13 C14 C15 C16 2.2(5) . . . . ?
C12 N1 C16 C15 -1.4(4) . . . . ?
Ru1 N1 C16 C15 177.4(2) . . . . ?
C12 N1 C16 C17 -178.5(2) . . . . ?
Ru1 N1 C16 C17 0.2(3) . . . . ?
C14 C15 C16 N1 -0.6(5) . . . . ?
C14 C15 C16 C17 176.5(3) . . . . ?
N1 C16 C17 C221 120.4(6) . . . . ?
C15 C16 C17 C221 -56.7(7) . . . . ?
N1 C16 C17 C211 -159.8(3) . . . . ?
C15 C16 C17 C211 23.1(4) . . . . ?
N1 C16 C17 P2 -22.1(3) . . . . ?
C15 C16 C17 P2 160.8(2) . . . . ?
C51 P2 C17 C221 124.8(8) . . . . ?
C621 P2 C17 C221 7.7(9) . . . . ?
Ru1 P2 C17 C221 -110.3(8) . . . . ?
C51 P2 C17 C211 41.3(3) . . . . ?
C611 P2 C17 C211 -65.0(4) . . . . ?
Ru1 P2 C17 C211 166.2(2) . . . . ?
C51 P2 C17 C16 -94.9(2) . . . . ?
C611 P2 C17 C16 158.7(4) . . . . ?
C621 P2 C17 C16 147.9(5) . . . . ?
Ru1 P2 C17 C16 30.0(2) . . . . ?
C16 C17 C211 C212 -79.8(4) . . . . ?
P2 C17 C211 C212 146.0(3) . . . . ?
C17 C211 C212 C213 152.5(3) . . . . ?
C17 C211 C212 C216 -30.4(5) . . . . ?
C216 C212 C213 C214 -1.6(6) . . . . ?
C211 C212 C213 C214 175.8(4) . . . . ?
C214 N21 C215 C216 -0.8(8) . . . . ?
C215 N21 C214 C213 0.2(8) . . . . ?
C212 C213 C214 N21 1.1(8) . . . . ?
N21 C215 C216 C212 0.2(7) . . . . ?
C213 C212 C216 C215 1.0(6) . . . . ?
C211 C212 C216 C215 -176.2(4) . . . . ?
C16 C17 C221 C222 77.5(14) . . . . ?
P2 C17 C221 C222 -144.2(10) . . . . ?
C17 C221 C222 C223 30(2) . . . . ?
C17 C221 C222 C226 -154.7(13) . . . . ?
C226 C222 C223 C225 1(2) . . . . ?
C221 C222 C223 C225 176.9(14) . . . . ?
C225 N22 C224 C226 1(3) . . . . ?
C222 C223 C225 N22 -3(3) . . . . ?
C224 N22 C225 C223 2(3) . . . . ?
N22 C224 C226 C222 -2(3) . . . . ?
C223 C222 C226 C224 1(2) . . . . ?
C221 C222 C226 C224 -175.1(15) . . . . ?
C11 P1 C31 C33 -84.5(2) . . . . ?
C41 P1 C31 C33 165.3(2) . . . . ?
Ru1 P1 C31 C33 26.5(3) . . . . ?
C11 P1 C31 C32 41.6(3) . . . . ?
C41 P1 C31 C32 -68.5(3) . . . . ?
Ru1 P1 C31 C32 152.72(19) . . . . ?
C11 P1 C41 C43 44.5(2) . . . . ?
C31 P1 C41 C43 152.0(2) . . . . ?
Ru1 P1 C41 C43 -67.0(2) . . . . ?
C11 P1 C41 C42 168.0(2) . . . . ?
C31 P1 C41 C42 -84.5(2) . . . . ?
Ru1 P1 C41 C42 56.5(2) . . . . ?
C611 P2 C51 C53 162.2(4) . . . . ?
C17 P2 C51 C53 52.5(3) . . . . ?
C621 P2 C51 C53 161.3(5) . . . . ?
Ru1 P2 C51 C53 -60.0(3) . . . . ?
C611 P2 C51 C52 -74.7(4) . . . . ?
C17 P2 C51 C52 175.7(2) . . . . ?
C621 P2 C51 C52 -75.6(5) . . . . ?
Ru1 P2 C51 C52 63.1(3) . . . . ?

_refine_diff_density_max         1.892
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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_jk425
_database_code_depnum_ccdc_archive 'CCDC 1890859'
loop_
_audit_author_name
_audit_author_address
'Robert Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-08-21 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 H49 Cl N2 O P2 Ru, 0.5 (C4 H10 O)'
_chemical_formula_sum            'C32 H54 Cl N2 O1.50 P2 Ru'
_exptl_crystal_recrystallization_method 
'from a concentrated diethyl ether solution by cooling to -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         689.23

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      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                   12.0950(2)
_cell_length_b                   12.3732(2)
_cell_length_c                   14.4676(2)
_cell_angle_alpha                65.1332(15)
_cell_angle_beta                 67.9561(15)
_cell_angle_gamma                62.8294(17)
_cell_volume                     1701.99(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    37285
_cell_measurement_theta_min      2.8140
_cell_measurement_theta_max      32.4650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.864
_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            83651
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10774
_reflns_number_gt                9834
_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)
;
_computing_publication_material  '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)+(0.0304P)²+0.9884P] 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         10774
_refine_ls_number_parameters     446
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_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 0.67078(2) 0.38176(2) 0.24251(2) 0.01065(3) Uani 1 1 d . . . . .
H1 H 0.651(2) 0.333(2) 0.1708(18) 0.038(6) Uiso 1 1 d . . . . .
Cl1 Cl 0.69289(3) 0.44524(3) 0.37874(3) 0.01826(7) Uani 1 1 d . . . . .
P1 P 0.44893(3) 0.48143(3) 0.28595(3) 0.01217(7) Uani 1 1 d . . . . .
P2 P 0.87173(3) 0.22100(3) 0.22077(3) 0.01251(7) Uani 1 1 d . . . . .
O1 O 0.72484(12) 0.59244(11) 0.05143(9) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.62575(11) 0.23216(10) 0.37568(9) 0.0123(2) Uani 1 1 d . . . . .
C1 C 0.70511(13) 0.51103(13) 0.12552(11) 0.0167(3) Uani 1 1 d . . . . .
C11 C 0.42482(13) 0.39827(13) 0.42779(11) 0.0151(2) Uani 1 1 d . . . . .
H11A H 0.437183 0.443749 0.463279 0.018 Uiso 1 1 calc R U . . .
H11B H 0.336284 0.398938 0.456176 0.018 Uiso 1 1 calc R U . . .
C12 C 0.51705(13) 0.26251(12) 0.44984(10) 0.0139(2) Uani 1 1 d . . . . .
C13 C 0.49026(14) 0.17095(13) 0.54344(11) 0.0185(3) Uani 1 1 d . . . . .
H13 H 0.414659 0.193537 0.595127 0.022 Uiso 1 1 calc R U . . .
C14 C 0.57541(15) 0.04656(14) 0.56005(12) 0.0224(3) Uani 1 1 d . . . . .
H14 H 0.559714 -0.016912 0.624027 0.027 Uiso 1 1 calc R U . . .
C15 C 0.68406(15) 0.01513(13) 0.48246(12) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.742067 -0.070405 0.492520 0.025 Uiso 1 1 calc R U . . .
C16 C 0.70756(13) 0.10936(12) 0.39002(11) 0.0142(2) Uani 1 1 d . . . . .
C17 C 0.81861(13) 0.08069(12) 0.29838(11) 0.0144(2) Uani 1 1 d . . . . .
H17 H 0.778935 0.077667 0.250475 0.017 Uiso 1 1 calc R U . . .
C21 C 0.91808(16) -0.05435(14) 0.32676(14) 0.0270(3) Uani 1 1 d D U . . .
H21A H 0.924905 -0.079195 0.399549 0.032 Uiso 0.628(10) 1 calc R U P A 1
H21B H 1.002559 -0.055173 0.279907 0.032 Uiso 0.628(10) 1 calc R U P A 1
H21C H 0.997868 -0.055495 0.272174 0.032 Uiso 0.372(10) 1 calc R U P A 2
H21D H 0.936407 -0.069332 0.393204 0.032 Uiso 0.372(10) 1 calc R U P A 2
N21 N 0.8265(6) -0.1137(5) 0.2350(5) 0.0322(10) Uani 0.628(10) 1 d D U P A 1
C212 C 0.8795(8) -0.1522(5) 0.3159(5) 0.0280(10) Uani 0.628(10) 1 d D U P A 1
C213 C 0.8991(5) -0.2777(4) 0.3854(5) 0.0353(10) Uani 0.628(10) 1 d D U P A 1
H213 H 0.932108 -0.303523 0.444521 0.042 Uiso 0.628(10) 1 calc R U P A 1
C214 C 0.8704(5) -0.3642(4) 0.3680(5) 0.0399(14) Uani 0.628(10) 1 d D U P A 1
H214 H 0.885861 -0.449311 0.412987 0.048 Uiso 0.628(10) 1 calc R U P A 1
C215 C 0.8190(5) -0.3216(5) 0.2833(5) 0.0399(11) Uani 0.628(10) 1 d D U P A 1
H215 H 0.799185 -0.377288 0.267859 0.048 Uiso 0.628(10) 1 calc R U P A 1
C216 C 0.7967(5) -0.1970(5) 0.2213(4) 0.0372(10) Uani 0.628(10) 1 d D U P A 1
H216 H 0.757707 -0.168076 0.165027 0.045 Uiso 0.628(10) 1 calc R U P A 1
N22 N 0.8509(10) -0.1407(8) 0.2536(8) 0.0308(14) Uani 0.372(10) 1 d D U P A 2
C222 C 0.8880(14) -0.1641(9) 0.3389(9) 0.0296(15) Uani 0.372(10) 1 d D U P A 2
C223 C 0.9176(8) -0.2747(6) 0.4143(6) 0.0287(13) Uani 0.372(10) 1 d D U P A 2
H223 H 0.951003 -0.285773 0.468881 0.034 Uiso 0.372(10) 1 calc R U P A 2
C224 C 0.8968(8) -0.3719(7) 0.4081(7) 0.0400(16) Uani 0.372(10) 1 d D U P A 2
H224 H 0.912427 -0.451965 0.461017 0.048 Uiso 0.372(10) 1 calc R U P A 2
C225 C 0.8537(10) -0.3527(8) 0.3260(8) 0.0375(16) Uani 0.372(10) 1 d D U P A 2
H225 H 0.839154 -0.419425 0.321577 0.045 Uiso 0.372(10) 1 calc R U P A 2
C226 C 0.8314(8) -0.2376(8) 0.2498(7) 0.0355(13) Uani 0.372(10) 1 d D U P A 2
H226 H 0.801524 -0.225585 0.192934 0.043 Uiso 0.372(10) 1 calc R U P A 2
C31 C 0.35492(13) 0.43475(13) 0.23899(11) 0.0167(3) Uani 1 1 d . . . . .
C32 C 0.38764(15) 0.28944(14) 0.28565(13) 0.0205(3) Uani 1 1 d . . . . .
H32A H 0.480308 0.246194 0.267797 0.031 Uiso 1 1 calc R U . . .
H32B H 0.346246 0.262443 0.256946 0.031 Uiso 1 1 calc R U . . .
H32C H 0.357189 0.267284 0.361894 0.031 Uiso 1 1 calc R U . . .
C33 C 0.39642(15) 0.46516(16) 0.11941(12) 0.0224(3) Uani 1 1 d . . . . .
H33A H 0.377302 0.557130 0.087119 0.034 Uiso 1 1 calc R U . . .
H33B H 0.350107 0.437826 0.095719 0.034 Uiso 1 1 calc R U . . .
H33C H 0.488342 0.419915 0.099113 0.034 Uiso 1 1 calc R U . . .
C34 C 0.20942(14) 0.49726(15) 0.27152(14) 0.0236(3) Uani 1 1 d . . . . .
H34A H 0.183411 0.480850 0.347528 0.035 Uiso 1 1 calc R U . . .
H34B H 0.168005 0.461455 0.250991 0.035 Uiso 1 1 calc R U . . .
H34C H 0.183982 0.589383 0.236785 0.035 Uiso 1 1 calc R U . . .
C41 C 0.36745(14) 0.65662(13) 0.27582(12) 0.0181(3) Uani 1 1 d . . . . .
C42 C 0.34864(16) 0.73480(14) 0.16416(13) 0.0248(3) Uani 1 1 d . . . . .
H42A H 0.429853 0.710964 0.113887 0.037 Uiso 1 1 calc R U . . .
H42B H 0.318973 0.825765 0.155944 0.037 Uiso 1 1 calc R U . . .
H42C H 0.285071 0.717564 0.151372 0.037 Uiso 1 1 calc R U . . .
C43 C 0.45558(16) 0.69812(14) 0.29658(15) 0.0261(3) Uani 1 1 d . . . . .
H43A H 0.468143 0.650831 0.367965 0.039 Uiso 1 1 calc R U . . .
H43B H 0.416631 0.789647 0.288427 0.039 Uiso 1 1 calc R U . . .
H43C H 0.538200 0.680367 0.246596 0.039 Uiso 1 1 calc R U . . .
C44 C 0.23981(15) 0.68757(14) 0.35602(13) 0.0237(3) Uani 1 1 d . . . . .
H44A H 0.178218 0.669326 0.341537 0.036 Uiso 1 1 calc R U . . .
H44B H 0.206940 0.777919 0.350981 0.036 Uiso 1 1 calc R U . . .
H44C H 0.252943 0.635181 0.426657 0.036 Uiso 1 1 calc R U . . .
C51 C 0.94929(14) 0.20413(14) 0.08410(12) 0.0187(3) Uani 1 1 d . . . . .
C52 C 0.84579(16) 0.23581(17) 0.02979(13) 0.0275(3) Uani 1 1 d . . . . .
H52A H 0.795768 0.180375 0.072538 0.041 Uiso 1 1 calc R U . . .
H52B H 0.886281 0.222182 -0.039067 0.041 Uiso 1 1 calc R U . . .
H52C H 0.789426 0.325049 0.021328 0.041 Uiso 1 1 calc R U . . .
C53 C 1.04579(15) 0.07024(15) 0.07817(13) 0.0230(3) Uani 1 1 d . . . . .
H53A H 1.112104 0.043509 0.114675 0.035 Uiso 1 1 calc R U . . .
H53B H 1.085111 0.073064 0.004751 0.035 Uiso 1 1 calc R U . . .
H53C H 1.001302 0.009322 0.111322 0.035 Uiso 1 1 calc R U . . .
C54 C 1.01533(18) 0.30247(16) 0.02118(14) 0.0308(4) Uani 1 1 d . . . . .
H54A H 0.957044 0.385407 0.031387 0.046 Uiso 1 1 calc R U . . .
H54B H 1.038691 0.309824 -0.053247 0.046 Uiso 1 1 calc R U . . .
H54C H 1.092408 0.274951 0.045256 0.046 Uiso 1 1 calc R U . . .
C61 C 0.99725(14) 0.20184(15) 0.28090(14) 0.0229(3) Uani 1 1 d . . . . .
C62 C 1.13172(16) 0.10351(19) 0.25685(18) 0.0367(4) Uani 1 1 d . . . . .
H62A H 1.126067 0.019386 0.278620 0.055 Uiso 1 1 calc R U . . .
H62B H 1.185736 0.100077 0.295067 0.055 Uiso 1 1 calc R U . . .
H62C H 1.168936 0.128477 0.181569 0.055 Uiso 1 1 calc R U . . .
C63 C 0.94440(17) 0.16420(17) 0.40014(14) 0.0297(4) Uani 1 1 d . . . . .
H63A H 0.857016 0.223233 0.416779 0.045 Uiso 1 1 calc R U . . .
H63B H 0.998185 0.168125 0.434315 0.045 Uiso 1 1 calc R U . . .
H63C H 0.944358 0.077281 0.425244 0.045 Uiso 1 1 calc R U . . .
C64 C 1.00995(16) 0.33266(18) 0.24514(17) 0.0311(4) Uani 1 1 d . . . . .
H64A H 1.051192 0.354278 0.170530 0.047 Uiso 1 1 calc R U . . .
H64B H 1.061728 0.329222 0.285340 0.047 Uiso 1 1 calc R U . . .
H64C H 0.925016 0.397686 0.256814 0.047 Uiso 1 1 calc R U . . .
O1S O 0.4555(4) 1.0369(6) 0.0042(5) 0.098(2) Uani 0.5 1 d D . P B -1
C4S C 0.4970(12) 1.0583(8) 0.1276(6) 0.112(4) Uani 0.5 1 d D . P B -1
H4SA H 0.428544 1.134025 0.098688 0.168 Uiso 0.5 1 calc R U P B -1
H4SB H 0.552831 1.084529 0.141631 0.168 Uiso 0.5 1 calc R U P B -1
H4SC H 0.459901 1.004704 0.192878 0.168 Uiso 0.5 1 calc R U P B -1
C3S C 0.5731(6) 0.9845(7) 0.0506(6) 0.0901(19) Uani 0.5 1 d D . P B -1
H3SA H 0.602703 0.890983 0.083634 0.108 Uiso 0.5 1 calc R U P B -1
H3SB H 0.644834 1.011450 0.000272 0.108 Uiso 0.5 1 calc R U P B -1
C1S C 0.5206(8) 0.9469(7) -0.0714(6) 0.0901(19) Uani 0.5 1 d D . P B -1
H1SA H 0.585220 0.977406 -0.130443 0.108 Uiso 0.5 1 calc R U P B -1
H1SB H 0.565256 0.858806 -0.031494 0.108 Uiso 0.5 1 calc R U P B -1
C2S C 0.4216(7) 0.9454(12) -0.1159(7) 0.116(4) Uani 0.5 1 d D . P B -1
H2SA H 0.420475 1.006194 -0.186349 0.173 Uiso 0.5 1 calc R U P B -1
H2SB H 0.336488 0.969374 -0.070188 0.173 Uiso 0.5 1 calc R U P B -1
H2SC H 0.445935 0.859623 -0.119127 0.173 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.8433(15) . ?
Ru1 N1 2.1375(11) . ?
Ru1 P1 2.3409(3) . ?
Ru1 P2 2.3452(3) . ?
Ru1 Cl1 2.5421(3) . ?
Ru1 H1 1.53(2) . ?
P1 C11 1.8450(14) . ?
P1 C41 1.8926(14) . ?
P1 C31 1.8967(15) . ?
P2 C17 1.8776(14) . ?
P2 C61 1.8992(15) . ?
P2 C51 1.8998(15) . ?
O1 C1 1.1576(18) . ?
N1 C16 1.3590(16) . ?
N1 C12 1.3601(17) . ?
C11 C12 1.5076(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3920(19) . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.5202(19) . ?
C17 C21 1.5381(19) . ?
C17 H17 1.0000 . ?
C21 C222 1.486(9) . ?
C21 C212 1.561(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
N21 C216 1.341(6) . ?
N21 C212 1.350(6) . ?
C212 C213 1.418(5) . ?
C213 C214 1.401(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.377(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.376(5) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N22 C222 1.344(9) . ?
N22 C226 1.349(9) . ?
C222 C223 1.335(9) . ?
C223 C224 1.379(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.362(11) . ?
C224 H224 0.9500 . ?
C225 C226 1.366(10) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C31 C34 1.536(2) . ?
C31 C33 1.536(2) . ?
C31 C32 1.541(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.536(2) . ?
C41 C43 1.536(2) . ?
C41 C44 1.538(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C54 1.535(2) . ?
C51 C52 1.539(2) . ?
C51 C53 1.547(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C63 1.540(3) . ?
C61 C62 1.540(2) . ?
C61 C64 1.541(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O1S C3S 1.550(7) . ?
O1S C1S 1.623(8) . ?
C4S C3S 1.497(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C1S C2S 1.569(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
C1 Ru1 N1 177.81(5) . . ?
C1 Ru1 P1 97.78(4) . . ?
N1 Ru1 P1 80.89(3) . . ?
C1 Ru1 P2 98.39(4) . . ?
N1 Ru1 P2 82.58(3) . . ?
P1 Ru1 P2 160.198(13) . . ?
C1 Ru1 Cl1 98.84(5) . . ?
N1 Ru1 Cl1 82.93(3) . . ?
P1 Ru1 Cl1 90.137(12) . . ?
P2 Ru1 Cl1 98.580(12) . . ?
C1 Ru1 H1 87.4(9) . . ?
N1 Ru1 H1 90.8(9) . . ?
P1 Ru1 H1 87.7(9) . . ?
P2 Ru1 H1 81.7(9) . . ?
Cl1 Ru1 H1 173.6(9) . . ?
C11 P1 C41 104.57(6) . . ?
C11 P1 C31 104.28(7) . . ?
C41 P1 C31 108.98(6) . . ?
C11 P1 Ru1 97.40(4) . . ?
C41 P1 Ru1 123.21(5) . . ?
C31 P1 Ru1 115.20(4) . . ?
C17 P2 C61 106.92(7) . . ?
C17 P2 C51 105.04(6) . . ?
C61 P2 C51 109.30(7) . . ?
C17 P2 Ru1 97.64(4) . . ?
C61 P2 Ru1 119.07(5) . . ?
C51 P2 Ru1 116.68(5) . . ?
C16 N1 C12 119.98(12) . . ?
C16 N1 Ru1 120.98(9) . . ?
C12 N1 Ru1 118.90(9) . . ?
O1 C1 Ru1 178.74(13) . . ?
C12 C11 P1 110.94(9) . . ?
C12 C11 H11A 109.5 . . ?
P1 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 121.25(12) . . ?
N1 C12 C11 118.27(12) . . ?
C13 C12 C11 120.48(12) . . ?
C14 C13 C12 118.99(13) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.52(14) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.76(13) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N1 C16 C15 120.40(12) . . ?
N1 C16 C17 116.73(12) . . ?
C15 C16 C17 122.76(12) . . ?
C16 C17 C21 113.26(12) . . ?
C16 C17 P2 110.73(9) . . ?
C21 C17 P2 120.01(10) . . ?
C16 C17 H17 103.5 . . ?
C21 C17 H17 103.5 . . ?
P2 C17 H17 103.5 . . ?
C222 C21 C17 118.8(5) . . ?
C17 C21 C212 110.6(3) . . ?
C17 C21 H21A 109.5 . . ?
C212 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C212 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C222 C21 H21C 107.6 . . ?
C17 C21 H21C 107.6 . . ?
C222 C21 H21D 107.6 . . ?
C17 C21 H21D 107.6 . . ?
H21C C21 H21D 107.1 . . ?
C216 N21 C212 118.7(4) . . ?
N21 C212 C213 119.5(4) . . ?
N21 C212 C21 117.3(4) . . ?
C213 C212 C21 123.3(4) . . ?
C214 C213 C212 120.8(4) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C215 C214 C213 117.6(4) . . ?
C215 C214 H214 121.2 . . ?
C213 C214 H214 121.2 . . ?
C216 C215 C214 119.0(4) . . ?
C216 C215 H215 120.5 . . ?
C214 C215 H215 120.5 . . ?
N21 C216 C215 124.3(4) . . ?
N21 C216 H216 117.9 . . ?
C215 C216 H216 117.9 . . ?
C222 N22 C226 115.3(7) . . ?
C223 C222 N22 127.1(8) . . ?
C223 C222 C21 122.9(8) . . ?
N22 C222 C21 108.9(7) . . ?
C222 C223 C224 115.9(7) . . ?
C222 C223 H223 122.0 . . ?
C224 C223 H223 122.0 . . ?
C225 C224 C223 119.8(7) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.1(8) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
N22 C226 C225 121.6(7) . . ?
N22 C226 H226 119.2 . . ?
C225 C226 H226 119.2 . . ?
C34 C31 C33 109.52(12) . . ?
C34 C31 C32 107.13(12) . . ?
C33 C31 C32 107.32(12) . . ?
C34 C31 P1 114.54(10) . . ?
C33 C31 P1 109.71(10) . . ?
C32 C31 P1 108.34(10) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 C43 107.58(13) . . ?
C42 C41 C44 110.46(12) . . ?
C43 C41 C44 106.90(13) . . ?
C42 C41 P1 109.61(10) . . ?
C43 C41 P1 108.35(10) . . ?
C44 C41 P1 113.71(10) . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C51 C52 107.74(14) . . ?
C54 C51 C53 109.56(13) . . ?
C52 C51 C53 106.04(13) . . ?
C54 C51 P2 107.87(11) . . ?
C52 C51 P2 109.59(10) . . ?
C53 C51 P2 115.78(11) . . ?
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 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C61 C62 108.24(14) . . ?
C63 C61 C64 108.44(14) . . ?
C62 C61 C64 107.94(14) . . ?
C63 C61 P2 106.27(11) . . ?
C62 C61 P2 117.67(12) . . ?
C64 C61 P2 107.99(11) . . ?
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 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C3S O1S C1S 95.6(5) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4S C3S O1S 90.7(7) . . ?
C4S C3S H3SA 113.5 . . ?
O1S C3S H3SA 113.5 . . ?
C4S C3S H3SB 113.5 . . ?
O1S C3S H3SB 113.5 . . ?
H3SA C3S H3SB 110.8 . . ?
C2S C1S O1S 113.0(6) . . ?
C2S C1S H1SA 109.0 . . ?
O1S C1S H1SA 109.0 . . ?
C2S C1S H1SB 109.0 . . ?
O1S C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
C41 P1 C11 C12 -162.20(10) . . . . ?
C31 P1 C11 C12 83.41(11) . . . . ?
Ru1 P1 C11 C12 -35.02(10) . . . . ?
C16 N1 C12 C13 3.2(2) . . . . ?
Ru1 N1 C12 C13 -172.74(11) . . . . ?
C16 N1 C12 C11 -176.13(12) . . . . ?
Ru1 N1 C12 C11 7.90(16) . . . . ?
P1 C11 C12 N1 21.47(16) . . . . ?
P1 C11 C12 C13 -157.90(11) . . . . ?
N1 C12 C13 C14 -1.0(2) . . . . ?
C11 C12 C13 C14 178.37(14) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C12 N1 C16 C15 -3.1(2) . . . . ?
Ru1 N1 C16 C15 172.76(11) . . . . ?
C12 N1 C16 C17 173.05(12) . . . . ?
Ru1 N1 C16 C17 -11.07(16) . . . . ?
C14 C15 C16 N1 0.8(2) . . . . ?
C14 C15 C16 C17 -175.13(14) . . . . ?
N1 C16 C17 C21 170.49(13) . . . . ?
C15 C16 C17 C21 -13.4(2) . . . . ?
N1 C16 C17 P2 32.34(15) . . . . ?
C15 C16 C17 P2 -151.58(12) . . . . ?
C61 P2 C17 C16 89.26(10) . . . . ?
C51 P2 C17 C16 -154.67(10) . . . . ?
Ru1 P2 C17 C16 -34.33(10) . . . . ?
C61 P2 C17 C21 -45.66(13) . . . . ?
C51 P2 C17 C21 70.41(13) . . . . ?
Ru1 P2 C17 C21 -169.26(11) . . . . ?
C16 C17 C21 C222 75.9(6) . . . . ?
P2 C17 C21 C222 -150.2(6) . . . . ?
C16 C17 C21 C212 86.2(3) . . . . ?
P2 C17 C21 C212 -139.9(3) . . . . ?
C216 N21 C212 C213 -1.6(9) . . . . ?
C216 N21 C212 C21 177.5(5) . . . . ?
C17 C21 C212 N21 38.4(7) . . . . ?
C17 C21 C212 C213 -142.5(5) . . . . ?
N21 C212 C213 C214 3.4(9) . . . . ?
C21 C212 C213 C214 -175.7(5) . . . . ?
C212 C213 C214 C215 -2.0(7) . . . . ?
C213 C214 C215 C216 -0.9(6) . . . . ?
C212 N21 C216 C215 -1.4(8) . . . . ?
C214 C215 C216 N21 2.8(6) . . . . ?
C226 N22 C222 C223 6.2(19) . . . . ?
C226 N22 C222 C21 174.3(8) . . . . ?
C17 C21 C222 C223 -139.5(10) . . . . ?
C17 C21 C222 N22 51.8(12) . . . . ?
N22 C222 C223 C224 -6.2(18) . . . . ?
C21 C222 C223 C224 -172.8(9) . . . . ?
C222 C223 C224 C225 2.7(12) . . . . ?
C223 C224 C225 C226 0.1(13) . . . . ?
C222 N22 C226 C225 -2.7(13) . . . . ?
C224 C225 C226 N22 -0.1(13) . . . . ?
C11 P1 C31 C34 72.43(12) . . . . ?
C41 P1 C31 C34 -38.79(13) . . . . ?
Ru1 P1 C31 C34 177.90(9) . . . . ?
C11 P1 C31 C33 -163.94(10) . . . . ?
C41 P1 C31 C33 84.84(11) . . . . ?
Ru1 P1 C31 C33 -58.47(10) . . . . ?
C11 P1 C31 C32 -47.07(11) . . . . ?
C41 P1 C31 C32 -158.30(10) . . . . ?
Ru1 P1 C31 C32 58.40(11) . . . . ?
C11 P1 C41 C42 -164.71(11) . . . . ?
C31 P1 C41 C42 -53.68(12) . . . . ?
Ru1 P1 C41 C42 86.06(11) . . . . ?
C11 P1 C41 C43 78.17(12) . . . . ?
C31 P1 C41 C43 -170.80(11) . . . . ?
Ru1 P1 C41 C43 -31.06(13) . . . . ?
C11 P1 C41 C44 -40.53(12) . . . . ?
C31 P1 C41 C44 70.50(12) . . . . ?
Ru1 P1 C41 C44 -149.75(9) . . . . ?
C17 P2 C51 C54 -170.47(11) . . . . ?
C61 P2 C51 C54 -56.04(13) . . . . ?
Ru1 P2 C51 C54 82.72(11) . . . . ?
C17 P2 C51 C52 72.49(12) . . . . ?
C61 P2 C51 C52 -173.08(11) . . . . ?
Ru1 P2 C51 C52 -34.32(12) . . . . ?
C17 P2 C51 C53 -47.34(13) . . . . ?
C61 P2 C51 C53 67.08(13) . . . . ?
Ru1 P2 C51 C53 -154.15(10) . . . . ?
C17 P2 C61 C63 -45.20(12) . . . . ?
C51 P2 C61 C63 -158.40(10) . . . . ?
Ru1 P2 C61 C63 63.96(12) . . . . ?
C17 P2 C61 C62 76.21(15) . . . . ?
C51 P2 C61 C62 -36.99(16) . . . . ?
Ru1 P2 C61 C62 -174.63(12) . . . . ?
C17 P2 C61 C64 -161.38(11) . . . . ?
C51 P2 C61 C64 85.42(12) . . . . ?
Ru1 P2 C61 C64 -52.22(13) . . . . ?
C1S O1S C3S C4S -172.4(6) . . . . ?
C3S O1S C1S C2S 166.3(7) . . . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.075

