#------------------------------------------------------------------------------
#$Date: 2019-08-22 03:18:43 +0300 (Thu, 22 Aug 2019) $
#$Revision: 217637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7124040
loop_
_publ_author_name
'Deolka, Shubham'
'Tarannam, Naziha'
'Fayzullin, Robert R.'
'Kozuch, Sebastian'
'Khaskin, Eugene'
_publ_section_title
;
 Unusual Rearrangement of Modified PNP Ligand based Ru Complexes Relevant
 to Alcohol Dehydrogenation Catalysis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06024C
_journal_year                    2019
_chemical_formula_moiety         'C104 H160 N8 O4 P8 Ru4, 2(C6 H6)'
_chemical_formula_sum            'C116 H172 N8 O4 P8 Ru4'
_chemical_formula_weight         2394.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-14 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.9991(12)
_cell_angle_beta                 94.2369(12)
_cell_angle_gamma                98.3955(12)
_cell_formula_units_Z            1
_cell_length_a                   10.94363(16)
_cell_length_b                   14.5049(2)
_cell_length_c                   19.0279(3)
_cell_measurement_reflns_used    101338
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      34.1690
_cell_measurement_theta_min      2.2680
_cell_volume                     2969.94(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            200131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.997
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   gaussian
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       plank
_exptl_crystal_F_000             1252
_exptl_crystal_recrystallization_method
'the sample was obtained during the reaction from a benzene solution'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         22235
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+1.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19676
_reflns_number_total             22235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06024c2.cif
_cod_data_source_block           jk502
_cod_database_code               7124040
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
