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

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

data_ak249
_database_code_depnum_ccdc_archive 'CCDC 1956827'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Cl N2 P Ru'
_chemical_formula_sum            'C32 H38 Cl N2 P Ru'
_chemical_formula_weight         618.13

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'
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'

_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.
;

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

_cell_length_a                   8.5677(4)
_cell_length_b                   10.2597(5)
_cell_length_c                   16.9517(8)
_cell_angle_alpha                98.3850(10)
_cell_angle_beta                 98.0930(10)
_cell_angle_gamma                104.7520(10)
_cell_volume                     1400.70(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7632
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18805
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        30.000
_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             8156
_reflns_number_gt                7131
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8156
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.75254(2) 0.33171(2) 0.63517(2) 0.01126(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46386(5) 0.24201(5) 0.57330(3) 0.01976(9) Uani 1 1 d . . . . .
P1 P 0.66347(5) 0.22976(4) 0.77411(3) 0.01296(9) Uani 1 1 d . . . . .
N1 N 0.71279(18) 0.15984(15) 0.69502(9) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.68104(18) 0.38004(14) 0.75157(8) 0.0137(3) Uani 1 1 d . . . . .
C1 C 1.0227(2) 0.38503(18) 0.65635(11) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.9693(2) 0.50654(18) 0.66495(11) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.8619(2) 0.53217(18) 0.59920(11) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.7974(2) 0.42972(19) 0.52801(11) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.8404(2) 0.30237(19) 0.52081(10) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.9542(2) 0.28204(18) 0.58400(11) 0.0160(3) Uani 1 1 d . . . . .
C7 C 1.1460(2) 0.3590(2) 0.72093(12) 0.0231(4) Uani 1 1 d . . . . .
H7A H 1.197109 0.443537 0.761222 0.035 Uiso 1 1 calc R U . . .
H7B H 1.230739 0.329686 0.695795 0.035 Uiso 1 1 calc R U . . .
H7C H 1.089910 0.286856 0.747602 0.035 Uiso 1 1 calc R U . . .
C8 C 1.0261(2) 0.61196(19) 0.74295(12) 0.0224(4) Uani 1 1 d . . . . .
H8A H 0.931579 0.638013 0.759656 0.034 Uiso 1 1 calc R U . . .
H8B H 1.105985 0.693332 0.734247 0.034 Uiso 1 1 calc R U . . .
H8C H 1.077597 0.572835 0.785475 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8224(2) 0.66863(19) 0.60520(12) 0.0224(4) Uani 1 1 d . . . . .
H9A H 0.710576 0.654580 0.575917 0.034 Uiso 1 1 calc R U . . .
H9B H 0.900467 0.731351 0.581203 0.034 Uiso 1 1 calc R U . . .
H9C H 0.830681 0.708252 0.662364 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6797(2) 0.4491(2) 0.45884(11) 0.0240(4) Uani 1 1 d . . . . .
H10A H 0.577107 0.374781 0.448606 0.036 Uiso 1 1 calc R U . . .
H10B H 0.728706 0.447538 0.409983 0.036 Uiso 1 1 calc R U . . .
H10C H 0.656558 0.537472 0.472929 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7601(2) 0.1925(2) 0.44647(11) 0.0258(4) Uani 1 1 d . . . . .
H11A H 0.803082 0.113142 0.449430 0.039 Uiso 1 1 calc R U . . .
H11B H 0.784121 0.228748 0.397771 0.039 Uiso 1 1 calc R U . . .
H11C H 0.641036 0.164322 0.443952 0.039 Uiso 1 1 calc R U . . .
C12 C 1.0048(2) 0.1510(2) 0.57747(13) 0.0236(4) Uani 1 1 d . . . . .
H12A H 1.028393 0.129937 0.631710 0.035 Uiso 1 1 calc R U . . .
H12B H 1.103355 0.162149 0.553054 0.035 Uiso 1 1 calc R U . . .
H12C H 0.915509 0.075612 0.543411 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6989(3) 0.01550(19) 0.66979(13) 0.0243(4) Uani 1 1 d . . . . .
H13A H 0.660664 -0.011408 0.610935 0.036 Uiso 1 1 calc R U . . .
H13B H 0.620183 -0.039217 0.697330 0.036 Uiso 1 1 calc R U . . .
H13C H 0.806492 -0.000449 0.684034 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6158(2) 0.48126(17) 0.78649(10) 0.0137(3) Uani 1 1 d . . . . .
C15 C 0.6003(2) 0.50127(18) 0.86849(11) 0.0176(3) Uani 1 1 d . . . . .
H15 H 0.635147 0.443982 0.902289 0.021 Uiso 1 1 calc R U . . .
C16 C 0.5348(2) 0.60338(19) 0.90113(11) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.523749 0.612799 0.956506 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4849(2) 0.69227(18) 0.85479(11) 0.0177(3) Uani 1 1 d . . . . .
C18 C 0.5019(2) 0.67317(18) 0.77366(11) 0.0188(4) Uani 1 1 d . . . . .
H18 H 0.469642 0.732357 0.740494 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5647(2) 0.56994(18) 0.73970(11) 0.0164(3) Uani 1 1 d . . . . .
H19 H 0.573022 0.559534 0.683970 0.020 Uiso 1 1 calc R U . . .
C20 C 0.4115(2) 0.8012(2) 0.89072(12) 0.0243(4) Uani 1 1 d . . . . .
H20A H 0.307595 0.757286 0.906167 0.036 Uiso 1 1 calc R U . . .
H20B H 0.391370 0.857446 0.850462 0.036 Uiso 1 1 calc R U . . .
H20C H 0.488000 0.859630 0.938821 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8006(2) 0.23358(19) 0.86703(11) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.9341(3) 0.3479(2) 0.89773(12) 0.0258(4) Uani 1 1 d . . . . .
H22 H 0.949275 0.424556 0.871299 0.031 Uiso 1 1 calc R U . . .
C23 C 1.0461(3) 0.3520(3) 0.96659(14) 0.0368(5) Uani 1 1 d . . . . .
H23 H 1.138413 0.430038 0.986110 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0229(3) 0.2429(3) 1.00640(13) 0.0378(6) Uani 1 1 d . . . . .
H24 H 1.097137 0.246883 1.054524 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8924(3) 0.1282(3) 0.97650(15) 0.0398(6) Uani 1 1 d . . . . .
H25 H 0.877352 0.052531 1.003744 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7823(3) 0.1222(2) 0.90659(14) 0.0297(5) Uani 1 1 d . . . . .
H26 H 0.693885 0.041678 0.885646 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4624(2) 0.14635(17) 0.79340(11) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.4225(2) 0.16814(19) 0.87045(11) 0.0206(4) Uani 1 1 d . . . . .
H28 H 0.504177 0.222726 0.915046 0.025 Uiso 1 1 calc R U . . .
C29 C 0.2646(3) 0.1107(2) 0.88228(13) 0.0251(4) Uani 1 1 d . . . . .
H29 H 0.237906 0.127796 0.934615 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1459(2) 0.0285(2) 0.81814(13) 0.0252(4) Uani 1 1 d . . . . .
H30 H 0.037954 -0.011114 0.826452 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1847(2) 0.00396(19) 0.74168(12) 0.0223(4) Uani 1 1 d . . . . .
H31 H 0.103868 -0.054518 0.697995 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3418(2) 0.06468(18) 0.72853(11) 0.0179(3) Uani 1 1 d . . . . .
H32 H 0.366558 0.050508 0.675604 0.021 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 N1 2.1373(14) . ?
Ru1 C2 2.1670(17) . ?
Ru1 N2 2.1736(14) . ?
Ru1 C6 2.1769(17) . ?
Ru1 C5 2.1845(17) . ?
Ru1 C1 2.2018(17) . ?
Ru1 C4 2.2340(17) . ?
Ru1 C3 2.2416(17) . ?
Ru1 Cl1 2.4276(5) . ?
Ru1 P1 2.8358(5) . ?
P1 N1 1.5887(15) . ?
P1 N2 1.6173(15) . ?
P1 C27 1.8153(18) . ?
P1 C21 1.8166(18) . ?
N1 C13 1.450(2) . ?
N2 C14 1.397(2) . ?
C1 C2 1.428(2) . ?
C1 C6 1.438(2) . ?
C1 C7 1.513(2) . ?
C2 C3 1.441(2) . ?
C2 C8 1.513(2) . ?
C3 C4 1.419(3) . ?
C3 C9 1.515(3) . ?
C4 C5 1.439(3) . ?
C4 C10 1.506(2) . ?
C5 C6 1.420(2) . ?
C5 C11 1.509(3) . ?
C6 C12 1.509(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.401(2) . ?
C14 C15 1.405(2) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C20 1.511(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.388(3) . ?
C21 C26 1.393(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.396(3) . ?
C27 C28 1.397(2) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 H31 0.9500 . ?
C32 H32 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
N1 Ru1 C2 125.21(6) . . ?
N1 Ru1 N2 68.26(5) . . ?
C2 Ru1 N2 92.82(6) . . ?
N1 Ru1 C6 93.38(6) . . ?
C2 Ru1 C6 69.18(7) . . ?
N2 Ru1 C6 140.78(6) . . ?
N1 Ru1 C5 115.84(6) . . ?
C2 Ru1 C5 81.98(7) . . ?
N2 Ru1 C5 174.64(6) . . ?
C6 Ru1 C5 37.99(6) . . ?
N1 Ru1 C1 97.37(6) . . ?
C2 Ru1 C1 38.16(6) . . ?
N2 Ru1 C1 107.51(6) . . ?
C6 Ru1 C1 38.35(6) . . ?
C5 Ru1 C1 69.07(7) . . ?
N1 Ru1 C4 152.76(6) . . ?
C2 Ru1 C4 68.21(7) . . ?
N2 Ru1 C4 138.45(6) . . ?
C6 Ru1 C4 68.08(7) . . ?
C5 Ru1 C4 37.98(7) . . ?
C1 Ru1 C4 80.58(6) . . ?
N1 Ru1 C3 163.32(6) . . ?
C2 Ru1 C3 38.12(6) . . ?
N2 Ru1 C3 106.89(6) . . ?
C6 Ru1 C3 80.63(6) . . ?
C5 Ru1 C3 68.17(7) . . ?
C1 Ru1 C3 68.30(6) . . ?
C4 Ru1 C3 36.97(7) . . ?
N1 Ru1 Cl1 85.80(4) . . ?
C2 Ru1 Cl1 147.09(5) . . ?
N2 Ru1 Cl1 88.96(4) . . ?
C6 Ru1 Cl1 125.28(5) . . ?
C5 Ru1 Cl1 94.71(5) . . ?
C1 Ru1 Cl1 163.26(5) . . ?
C4 Ru1 Cl1 89.08(5) . . ?
C3 Ru1 Cl1 110.41(5) . . ?
N1 Ru1 P1 33.69(4) . . ?
C2 Ru1 P1 112.60(5) . . ?
N2 Ru1 P1 34.57(4) . . ?
C6 Ru1 P1 120.04(5) . . ?
C5 Ru1 P1 149.43(5) . . ?
C1 Ru1 P1 105.15(5) . . ?
C4 Ru1 P1 171.80(5) . . ?
C3 Ru1 P1 139.43(5) . . ?
Cl1 Ru1 P1 86.619(14) . . ?
N1 P1 N2 97.96(8) . . ?
N1 P1 C27 115.74(8) . . ?
N2 P1 C27 114.46(8) . . ?
N1 P1 C21 113.11(8) . . ?
N2 P1 C21 113.04(8) . . ?
C27 P1 C21 103.07(8) . . ?
N1 P1 Ru1 48.27(5) . . ?
N2 P1 Ru1 49.70(5) . . ?
C27 P1 Ru1 129.94(6) . . ?
C21 P1 Ru1 127.00(6) . . ?
C13 N1 P1 127.18(13) . . ?
C13 N1 Ru1 133.73(12) . . ?
P1 N1 Ru1 98.04(7) . . ?
C14 N2 P1 126.78(12) . . ?
C14 N2 Ru1 134.36(11) . . ?
P1 N2 Ru1 95.73(7) . . ?
C2 C1 C6 118.70(16) . . ?
C2 C1 C7 122.69(16) . . ?
C6 C1 C7 118.60(16) . . ?
C2 C1 Ru1 69.60(10) . . ?
C6 C1 Ru1 69.89(9) . . ?
C7 C1 Ru1 131.76(12) . . ?
C1 C2 C3 120.74(16) . . ?
C1 C2 C8 120.65(16) . . ?
C3 C2 C8 118.60(16) . . ?
C1 C2 Ru1 72.24(10) . . ?
C3 C2 Ru1 73.75(10) . . ?
C8 C2 Ru1 126.99(12) . . ?
C4 C3 C2 119.30(16) . . ?
C4 C3 C9 120.41(16) . . ?
C2 C3 C9 120.27(16) . . ?
C4 C3 Ru1 71.22(10) . . ?
C2 C3 Ru1 68.14(9) . . ?
C9 C3 Ru1 134.85(12) . . ?
C3 C4 C5 120.49(16) . . ?
C3 C4 C10 121.45(17) . . ?
C5 C4 C10 118.05(16) . . ?
C3 C4 Ru1 71.81(10) . . ?
C5 C4 Ru1 69.14(9) . . ?
C10 C4 Ru1 131.08(12) . . ?
C6 C5 C4 119.53(16) . . ?
C6 C5 C11 121.75(17) . . ?
C4 C5 C11 118.70(16) . . ?
C6 C5 Ru1 70.71(10) . . ?
C4 C5 Ru1 72.87(10) . . ?
C11 C5 Ru1 127.32(12) . . ?
C5 C6 C1 120.92(16) . . ?
C5 C6 C12 120.84(16) . . ?
C1 C6 C12 118.24(16) . . ?
C5 C6 Ru1 71.29(10) . . ?
C1 C6 Ru1 71.76(10) . . ?
C12 C6 Ru1 129.29(12) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C19 120.07(15) . . ?
N2 C14 C15 122.92(15) . . ?
C19 C14 C15 116.99(15) . . ?
C16 C15 C14 121.26(16) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.79(17) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 116.87(16) . . ?
C18 C17 C20 121.91(17) . . ?
C16 C17 C20 121.19(17) . . ?
C19 C18 C17 122.04(16) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C14 121.03(16) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.26(18) . . ?
C22 C21 P1 119.32(14) . . ?
C26 C21 P1 122.32(15) . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 119.19(16) . . ?
C32 C27 P1 119.00(13) . . ?
C28 C27 P1 121.70(14) . . ?
C29 C28 C27 120.47(18) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.21(18) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.90(18) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.38(18) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 119.80(17) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?

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
N2 P1 N1 C13 -169.99(16) . . . . ?
C27 P1 N1 C13 -47.88(19) . . . . ?
C21 P1 N1 C13 70.72(18) . . . . ?
Ru1 P1 N1 C13 -169.5(2) . . . . ?
N2 P1 N1 Ru1 -0.44(8) . . . . ?
C27 P1 N1 Ru1 121.66(7) . . . . ?
C21 P1 N1 Ru1 -119.74(8) . . . . ?
N1 P1 N2 C14 162.68(15) . . . . ?
C27 P1 N2 C14 39.63(17) . . . . ?
C21 P1 N2 C14 -77.97(16) . . . . ?
Ru1 P1 N2 C14 162.24(18) . . . . ?
N1 P1 N2 Ru1 0.43(8) . . . . ?
C27 P1 N2 Ru1 -122.61(7) . . . . ?
C21 P1 N2 Ru1 119.79(7) . . . . ?
C6 C1 C2 C3 -6.3(2) . . . . ?
C7 C1 C2 C3 174.90(16) . . . . ?
Ru1 C1 C2 C3 -57.83(14) . . . . ?
C6 C1 C2 C8 174.55(15) . . . . ?
C7 C1 C2 C8 -4.3(3) . . . . ?
Ru1 C1 C2 C8 122.99(16) . . . . ?
C6 C1 C2 Ru1 51.56(14) . . . . ?
C7 C1 C2 Ru1 -127.27(16) . . . . ?
C1 C2 C3 C4 5.6(2) . . . . ?
C8 C2 C3 C4 -175.17(16) . . . . ?
Ru1 C2 C3 C4 -51.48(14) . . . . ?
C1 C2 C3 C9 -172.68(15) . . . . ?
C8 C2 C3 C9 6.5(2) . . . . ?
Ru1 C2 C3 C9 130.22(15) . . . . ?
C1 C2 C3 Ru1 57.10(14) . . . . ?
C8 C2 C3 Ru1 -123.70(15) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C9 C3 C4 C5 177.31(15) . . . . ?
Ru1 C3 C4 C5 -51.07(14) . . . . ?
C2 C3 C4 C10 177.66(16) . . . . ?
C9 C3 C4 C10 -4.0(2) . . . . ?
Ru1 C3 C4 C10 127.58(16) . . . . ?
C2 C3 C4 Ru1 50.08(14) . . . . ?
C9 C3 C4 Ru1 -131.62(16) . . . . ?
C3 C4 C5 C6 -2.9(2) . . . . ?
C10 C4 C5 C6 178.45(15) . . . . ?
Ru1 C4 C5 C6 -55.12(14) . . . . ?
C3 C4 C5 C11 175.95(16) . . . . ?
C10 C4 C5 C11 -2.8(2) . . . . ?
Ru1 C4 C5 C11 123.68(15) . . . . ?
C3 C4 C5 Ru1 52.27(14) . . . . ?
C10 C4 C5 Ru1 -126.43(15) . . . . ?
C4 C5 C6 C1 2.2(2) . . . . ?
C11 C5 C6 C1 -176.59(16) . . . . ?
Ru1 C5 C6 C1 -53.98(14) . . . . ?
C4 C5 C6 C12 -178.64(15) . . . . ?
C11 C5 C6 C12 2.6(3) . . . . ?
Ru1 C5 C6 C12 125.20(16) . . . . ?
C4 C5 C6 Ru1 56.16(14) . . . . ?
C11 C5 C6 Ru1 -122.60(16) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C7 C1 C6 C5 -178.78(16) . . . . ?
Ru1 C1 C6 C5 53.77(14) . . . . ?
C2 C1 C6 C12 -176.87(15) . . . . ?
C7 C1 C6 C12 2.0(2) . . . . ?
Ru1 C1 C6 C12 -125.44(15) . . . . ?
C2 C1 C6 Ru1 -51.43(14) . . . . ?
C7 C1 C6 Ru1 127.45(15) . . . . ?
P1 N2 C14 C19 -147.12(14) . . . . ?
Ru1 N2 C14 C19 7.8(3) . . . . ?
P1 N2 C14 C15 33.9(2) . . . . ?
Ru1 N2 C14 C15 -171.17(13) . . . . ?
N2 C14 C15 C16 179.90(17) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C20 179.01(17) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C20 C17 C18 C19 -177.91(17) . . . . ?
C17 C18 C19 C14 -0.8(3) . . . . ?
N2 C14 C19 C18 -178.87(16) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
N1 P1 C21 C22 92.60(16) . . . . ?
N2 P1 C21 C22 -17.60(18) . . . . ?
C27 P1 C21 C22 -141.69(15) . . . . ?
Ru1 P1 C21 C22 38.37(18) . . . . ?
N1 P1 C21 C26 -83.65(17) . . . . ?
N2 P1 C21 C26 166.16(15) . . . . ?
C27 P1 C21 C26 42.07(18) . . . . ?
Ru1 P1 C21 C26 -137.87(14) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
P1 C21 C22 C23 -176.98(17) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 -1.5(3) . . . . ?
C22 C21 C26 C25 2.1(3) . . . . ?
P1 C21 C26 C25 178.38(16) . . . . ?
N1 P1 C27 C32 -23.87(17) . . . . ?
N2 P1 C27 C32 88.97(15) . . . . ?
C21 P1 C27 C32 -147.88(14) . . . . ?
Ru1 P1 C27 C32 32.06(17) . . . . ?
N1 P1 C27 C28 159.92(14) . . . . ?
N2 P1 C27 C28 -87.24(16) . . . . ?
C21 P1 C27 C28 35.91(17) . . . . ?
Ru1 P1 C27 C28 -144.15(12) . . . . ?
C32 C27 C28 C29 -0.7(3) . . . . ?
P1 C27 C28 C29 175.51(14) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C31 C32 C27 2.5(3) . . . . ?
C28 C27 C32 C31 -1.3(3) . . . . ?
P1 C27 C32 C31 -177.59(14) . . . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_runpn-cy-cl
_database_code_depnum_ccdc_archive 'CCDC 1956828'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 Cl N2 O4 P Ru'
_chemical_formula_sum            'C40 H42 Cl N2 O4 P Ru'
_chemical_formula_weight         782.24

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

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

_cell_length_a                   8.3234(4)
_cell_length_b                   9.3567(5)
_cell_length_c                   24.2732(13)
_cell_angle_alpha                86.402(4)
_cell_angle_beta                 84.285(3)
_cell_angle_gamma                74.464(3)
_cell_volume                     1810.98(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4159
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      67.74

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.948
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25523
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.663
_diffrn_reflns_theta_max         67.827
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 0.832
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.832
_reflns_number_total             25523
_reflns_number_gt                23093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25523
_refine_ls_number_parameters     561
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.025
_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 0.89647(9) 0.88671(9) 0.20156(2) 0.0298(2) Uani 1 1 d . . . . .
Cl1 Cl 1.1740(3) 0.7422(3) 0.21966(6) 0.0335(5) Uani 1 1 d . . . . .
P1 P 0.9135(3) 1.0948(3) 0.28001(7) 0.0308(5) Uani 1 1 d . . . . .
O1 O 1.5412(12) 1.2750(10) 0.0518(3) 0.074(3) Uani 1 1 d . . . . .
O2 O 1.4628(11) 1.4608(10) 0.1081(3) 0.065(3) Uani 1 1 d D . . . .
O3 O 0.6480(10) 0.6394(8) 0.5202(2) 0.0442(18) Uani 1 1 d . . . . .
O4 O 0.8050(9) 0.4482(8) 0.4714(2) 0.0450(17) Uani 1 1 d . . . . .
N1 N 0.9767(10) 1.0809(9) 0.2145(2) 0.0308(16) Uani 1 1 d . . . . .
N2 N 0.8612(9) 0.9427(8) 0.2871(2) 0.0304(17) Uani 1 1 d . . . . .
C11 C 1.0873(12) 1.1497(11) 0.1840(3) 0.033(2) Uani 1 1 d . . . . .
C12 C 1.1829(12) 1.0791(11) 0.1380(3) 0.036(2) Uani 1 1 d . . . . .
H12 H 1.168828 0.987436 0.127465 0.043 Uiso 1 1 calc R U . . .
C13 C 1.2979(12) 1.1423(11) 0.1077(3) 0.036(2) Uani 1 1 d . . . . .
H13 H 1.362975 1.092577 0.076735 0.044 Uiso 1 1 calc R U . . .
C14 C 1.3201(12) 1.2775(12) 0.1218(3) 0.036(2) Uani 1 1 d . . . . .
C15 C 1.2226(12) 1.3487(11) 0.1668(3) 0.036(2) Uani 1 1 d . . . . .
H15 H 1.235397 1.441322 0.176869 0.043 Uiso 1 1 calc R U . . .
C16 C 1.1071(11) 1.2870(10) 0.1973(3) 0.034(2) Uani 1 1 d . . . . .
H16 H 1.040173 1.338415 0.227588 0.041 Uiso 1 1 calc R U . . .
C17 C 1.4518(12) 1.3337(12) 0.0903(3) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.8276(11) 0.8588(11) 0.3344(3) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.8701(13) 0.7057(11) 0.3329(3) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.920565 0.659359 0.299440 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8407(13) 0.6169(12) 0.3796(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.870764 0.511816 0.377741 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7664(12) 0.6849(12) 0.4290(3) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.7253(12) 0.8373(11) 0.4306(3) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.674084 0.883838 0.463927 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7569(13) 0.9237(12) 0.3849(3) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.730655 1.028465 0.387484 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7315(13) 0.5939(12) 0.4783(3) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.7873(14) 0.3451(12) 0.5178(3) 0.046(3) Uani 1 1 d . . . . .
H27A H 0.667898 0.348609 0.527387 0.055 Uiso 1 1 calc R U . . .
H27B H 0.833317 0.370819 0.550820 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8824(18) 0.1948(14) 0.4996(4) 0.062(3) Uani 1 1 d . . . . .
H28A H 0.829852 0.167621 0.468912 0.092 Uiso 1 1 calc R U . . .
H28B H 0.881980 0.122522 0.530608 0.092 Uiso 1 1 calc R U . . .
H28C H 0.998026 0.195370 0.487347 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7441(12) 1.2598(11) 0.2914(3) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.6839(12) 1.3136(11) 0.3444(3) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.740135 1.267866 0.375702 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5444(13) 1.4320(12) 0.3515(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.503790 1.466588 0.387520 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4630(14) 1.5008(13) 0.3055(4) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.366205 1.581863 0.310236 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5228(14) 1.4514(12) 0.2531(4) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.468843 1.500099 0.221733 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6622(13) 1.3303(12) 0.2460(3) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.701615 1.295579 0.209876 0.048 Uiso 1 1 calc R U . . .
C35 C 1.0701(11) 1.1010(11) 0.3253(3) 0.033(2) Uani 1 1 d . . . . .
C36 C 1.0912(12) 1.2346(12) 0.3409(3) 0.037(2) Uani 1 1 d . . . . .
H36 H 1.021122 1.325796 0.327975 0.044 Uiso 1 1 calc R U . . .
C37 C 1.2152(14) 1.2354(13) 0.3755(3) 0.044(2) Uani 1 1 d . . . . .
H37 H 1.229571 1.326847 0.386170 0.052 Uiso 1 1 calc R U . . .
C38 C 1.3164(12) 1.1030(13) 0.3940(3) 0.043(3) Uani 1 1 d . . . . .
H38 H 1.399434 1.103500 0.418122 0.051 Uiso 1 1 calc R U . . .
C39 C 1.2987(13) 0.9693(13) 0.3780(3) 0.044(2) Uani 1 1 d . . . . .
H39 H 1.370496 0.878491 0.390404 0.052 Uiso 1 1 calc R U . . .
C40 C 1.1750(12) 0.9684(11) 0.3435(3) 0.037(2) Uani 1 1 d . . . . .
H40 H 1.162484 0.876678 0.332370 0.044 Uiso 1 1 calc R U . . .
C1 C 0.786(4) 0.980(3) 0.1244(10) 0.034(3) Uani 0.488(11) 1 d . U P A 1
H1A H 0.798309 1.063715 0.101826 0.040 Uiso 0.488(11) 1 calc R U P A 1
C2 C 0.659(4) 1.000(4) 0.1692(8) 0.034(3) Uani 0.488(11) 1 d . U P A 1
H2A H 0.589212 1.096232 0.176890 0.041 Uiso 0.488(11) 1 calc R U P A 1
C3 C 0.638(4) 0.872(3) 0.2032(13) 0.034(3) Uani 0.488(11) 1 d . U P A 1
C4 C 0.754(3) 0.728(3) 0.1923(10) 0.035(3) Uani 0.488(11) 1 d . U P A 1
H4A H 0.745928 0.642774 0.214864 0.042 Uiso 0.488(11) 1 calc R U P A 1
C5 C 0.880(3) 0.715(3) 0.1474(9) 0.034(3) Uani 0.488(11) 1 d . U P A 1
H5A H 0.956664 0.620754 0.141185 0.041 Uiso 0.488(11) 1 calc R U P A 1
C6 C 0.897(3) 0.835(3) 0.1122(8) 0.034(3) Uani 0.488(11) 1 d . U P A 1
C7 C 0.511(3) 0.893(3) 0.2520(9) 0.048(5) Uani 0.488(11) 1 d . U P A 1
H7A H 0.554273 0.824237 0.282350 0.071 Uiso 0.488(11) 1 calc R U P A 1
H7B H 0.407755 0.873963 0.241592 0.071 Uiso 0.488(11) 1 calc R U P A 1
H7C H 0.486172 0.995486 0.264013 0.071 Uiso 0.488(11) 1 calc R U P A 1
C8 C 1.024(3) 0.819(3) 0.0614(7) 0.039(3) Uani 0.488(11) 1 d . U P A 1
H8 H 1.061074 0.913027 0.055978 0.047 Uiso 0.488(11) 1 calc R U P A 1
C9 C 1.177(3) 0.691(3) 0.0664(7) 0.050(4) Uani 0.488(11) 1 d . U P A 1
H9A H 1.227093 0.697103 0.100763 0.075 Uiso 0.488(11) 1 calc R U P A 1
H9B H 1.258823 0.694305 0.034674 0.075 Uiso 0.488(11) 1 calc R U P A 1
H9C H 1.145023 0.597237 0.066998 0.075 Uiso 0.488(11) 1 calc R U P A 1
C10 C 0.932(3) 0.803(2) 0.0104(6) 0.044(4) Uani 0.488(11) 1 d . U P A 1
H10A H 0.885633 0.717368 0.016586 0.066 Uiso 0.488(11) 1 calc R U P A 1
H10B H 1.011262 0.789584 -0.022769 0.066 Uiso 0.488(11) 1 calc R U P A 1
H10C H 0.841148 0.893314 0.005138 0.066 Uiso 0.488(11) 1 calc R U P A 1
C18 C 1.570(4) 1.550(4) 0.0797(16) 0.047(6) Uani 0.488(11) 1 d D U P A 1
H18A H 1.682502 1.514775 0.093231 0.056 Uiso 0.488(11) 1 calc R U P A 1
H18B H 1.581743 1.531591 0.039572 0.056 Uiso 0.488(11) 1 calc R U P A 1
C19 C 1.512(3) 1.709(2) 0.0864(7) 0.037(4) Uani 0.488(11) 1 d . U P A 1
H19A H 1.410885 1.748995 0.066921 0.056 Uiso 0.488(11) 1 calc R U P A 1
H19B H 1.599474 1.755718 0.070899 0.056 Uiso 0.488(11) 1 calc R U P A 1
H19C H 1.486512 1.728979 0.125866 0.056 Uiso 0.488(11) 1 calc R U P A 1
C1' C 0.843(3) 0.698(3) 0.1663(8) 0.035(3) Uani 0.512(11) 1 d . U P A 2
H1'A H 0.897728 0.595749 0.170736 0.042 Uiso 0.512(11) 1 calc R U P A 2
C2' C 0.708(3) 0.763(3) 0.2036(9) 0.034(3) Uani 0.512(11) 1 d . U P A 2
H2'A H 0.670984 0.703175 0.232407 0.041 Uiso 0.512(11) 1 calc R U P A 2
C3' C 0.627(4) 0.915(3) 0.1996(12) 0.034(3) Uani 0.512(11) 1 d . U P A 2
C4' C 0.682(4) 1.001(4) 0.1556(8) 0.033(3) Uani 0.512(11) 1 d . U P A 2
H4'A H 0.626856 1.103614 0.151517 0.040 Uiso 0.512(11) 1 calc R U P A 2
C5' C 0.818(3) 0.937(3) 0.1179(9) 0.033(3) Uani 0.512(11) 1 d . U P A 2
H5'A H 0.855126 0.997684 0.089350 0.039 Uiso 0.512(11) 1 calc R U P A 2
C6' C 0.900(3) 0.784(3) 0.1216(9) 0.036(3) Uani 0.512(11) 1 d . U P A 2
C7' C 0.489(3) 0.978(3) 0.2421(7) 0.040(4) Uani 0.512(11) 1 d . U P A 2
H7'A H 0.528937 0.955344 0.279109 0.061 Uiso 0.512(11) 1 calc R U P A 2
H7'B H 0.395501 0.933336 0.239486 0.061 Uiso 0.512(11) 1 calc R U P A 2
H7'C H 0.450212 1.085337 0.235852 0.061 Uiso 0.512(11) 1 calc R U P A 2
C8' C 1.047(3) 0.713(2) 0.0814(6) 0.037(3) Uani 0.512(11) 1 d . U P A 2
H8' H 1.147961 0.676992 0.102703 0.045 Uiso 0.512(11) 1 calc R U P A 2
C9' C 1.014(3) 0.577(2) 0.0555(6) 0.043(4) Uani 0.512(11) 1 d . U P A 2
H9'A H 1.000672 0.503362 0.084849 0.065 Uiso 0.512(11) 1 calc R U P A 2
H9'B H 1.108022 0.533264 0.028973 0.065 Uiso 0.512(11) 1 calc R U P A 2
H9'C H 0.910972 0.609396 0.036319 0.065 Uiso 0.512(11) 1 calc R U P A 2
C10' C 1.088(3) 0.815(2) 0.0344(7) 0.043(4) Uani 0.512(11) 1 d . U P A 2
H10D H 0.995450 0.843416 0.010509 0.065 Uiso 0.512(11) 1 calc R U P A 2
H10E H 1.190615 0.763835 0.012785 0.065 Uiso 0.512(11) 1 calc R U P A 2
H10F H 1.104128 0.904522 0.049590 0.065 Uiso 0.512(11) 1 calc R U P A 2
C18' C 1.611(3) 1.504(4) 0.0836(15) 0.046(5) Uani 0.512(11) 1 d D U P A 2
H18C H 1.598712 1.607272 0.094454 0.055 Uiso 0.512(11) 1 calc R U P A 2
H18D H 1.607497 1.507946 0.042889 0.055 Uiso 0.512(11) 1 calc R U P A 2
C19' C 1.784(3) 1.415(3) 0.0961(7) 0.051(5) Uani 0.512(11) 1 d . U P A 2
H19D H 1.868027 1.456488 0.074443 0.076 Uiso 0.512(11) 1 calc R U P A 2
H19E H 1.800672 1.311589 0.086269 0.076 Uiso 0.512(11) 1 calc R U P A 2
H19F H 1.796731 1.418268 0.135685 0.076 Uiso 0.512(11) 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 N2 2.145(5) . ?
Ru1 N1 2.147(8) . ?
Ru1 C4 2.17(3) . ?
Ru1 C1' 2.17(2) . ?
Ru1 C2 2.17(3) . ?
Ru1 C2' 2.18(2) . ?
Ru1 C5 2.18(2) . ?
Ru1 C5' 2.18(2) . ?
Ru1 C3 2.19(3) . ?
Ru1 C4' 2.19(3) . ?
Ru1 C3' 2.19(3) . ?
Ru1 C1 2.20(3) . ?
P1 N2 1.591(8) . ?
P1 N1 1.625(6) . ?
P1 C35 1.800(8) . ?
P1 C29 1.805(10) . ?
O1 C17 1.198(12) . ?
O2 C17 1.319(12) . ?
O2 C18' 1.46(2) . ?
O2 C18 1.48(2) . ?
O3 C26 1.205(11) . ?
O4 C26 1.350(12) . ?
O4 C27 1.459(11) . ?
N1 C11 1.391(12) . ?
N2 C20 1.398(10) . ?
C11 C12 1.396(13) . ?
C11 C16 1.399(13) . ?
C12 C13 1.384(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(13) . ?
C14 C17 1.467(13) . ?
C15 C16 1.381(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C21 1.382(13) . ?
C20 C25 1.406(12) . ?
C21 C22 1.404(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(14) . ?
C23 C26 1.476(13) . ?
C24 C25 1.378(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.487(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.389(13) . ?
C29 C30 1.407(12) . ?
C30 C31 1.378(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(15) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.388(13) . ?
C35 C36 1.389(13) . ?
C36 C37 1.395(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C1 C2 1.42(3) . ?
C1 C6 1.45(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.45(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.46(4) . ?
C3 C7 1.50(4) . ?
C4 C5 1.42(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.39(3) . ?
C5 H5A 0.9500 . ?
C6 C8 1.53(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.51(3) . ?
C8 C10 1.56(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 C19 1.45(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1' C2' 1.40(3) . ?
C1' C6' 1.43(3) . ?
C1' H1'A 0.9500 . ?
C2' C3' 1.40(3) . ?
C2' H2'A 0.9500 . ?
C3' C4' 1.41(3) . ?
C3' C7' 1.49(4) . ?
C4' C5' 1.40(3) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.41(3) . ?
C5' H5'A 0.9500 . ?
C6' C8' 1.52(3) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' C10' 1.51(3) . ?
C8' C9' 1.56(3) . ?
C8' H8' 1.0000 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C18' C19' 1.51(4) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 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
N2 Ru1 N1 67.9(2) . . ?
N2 Ru1 C4 107.4(7) . . ?
N1 Ru1 C4 165.8(7) . . ?
N2 Ru1 C1' 127.2(6) . . ?
N1 Ru1 C1' 164.9(6) . . ?
N2 Ru1 C2 104.0(7) . . ?
N1 Ru1 C2 97.3(10) . . ?
C4 Ru1 C2 70.4(12) . . ?
N2 Ru1 C2' 98.0(6) . . ?
N1 Ru1 C2' 152.9(7) . . ?
C1' Ru1 C2' 37.4(8) . . ?
N2 Ru1 C5 141.6(7) . . ?
N1 Ru1 C5 150.0(7) . . ?
C4 Ru1 C5 38.1(8) . . ?
C2 Ru1 C5 81.9(11) . . ?
N2 Ru1 C5' 148.5(7) . . ?
N1 Ru1 C5' 100.3(7) . . ?
C1' Ru1 C5' 67.7(8) . . ?
C2' Ru1 C5' 79.7(9) . . ?
N2 Ru1 C3 91.4(9) . . ?
N1 Ru1 C3 126.7(8) . . ?
C4 Ru1 C3 39.1(9) . . ?
C2 Ru1 C3 38.8(10) . . ?
C5 Ru1 C3 69.4(10) . . ?
N2 Ru1 C4' 112.5(7) . . ?
N1 Ru1 C4' 96.2(9) . . ?
C1' Ru1 C4' 79.8(11) . . ?
C2' Ru1 C4' 67.1(11) . . ?
C5' Ru1 C4' 37.5(8) . . ?
N2 Ru1 C3' 90.9(8) . . ?
N1 Ru1 C3' 117.3(7) . . ?
C1' Ru1 C3' 67.9(9) . . ?
C2' Ru1 C3' 37.4(9) . . ?
C5' Ru1 C3' 68.1(10) . . ?
C4' Ru1 C3' 37.6(9) . . ?
N2 Ru1 C1 136.9(6) . . ?
N1 Ru1 C1 93.2(8) . . ?
C4 Ru1 C1 81.5(10) . . ?
C2 Ru1 C1 38.0(8) . . ?
C5 Ru1 C1 67.8(9) . . ?
C3 Ru1 C1 68.8(11) . . ?
N2 P1 N1 96.3(4) . . ?
N2 P1 C35 112.3(4) . . ?
N1 P1 C35 115.7(4) . . ?
N2 P1 C29 115.2(4) . . ?
N1 P1 C29 110.6(4) . . ?
C35 P1 C29 106.8(4) . . ?
N2 P1 Ru1 48.2(2) . . ?
N1 P1 Ru1 48.5(3) . . ?
C35 P1 Ru1 132.7(3) . . ?
C29 P1 Ru1 120.5(3) . . ?
C17 O2 C18' 113.2(17) . . ?
C17 O2 C18 124.0(18) . . ?
C26 O4 C27 117.8(7) . . ?
C11 N1 P1 128.1(6) . . ?
C11 N1 Ru1 132.6(6) . . ?
P1 N1 Ru1 97.0(3) . . ?
C20 N2 P1 131.3(5) . . ?
C20 N2 Ru1 129.8(6) . . ?
P1 N2 Ru1 98.2(3) . . ?
N1 C11 C12 118.7(8) . . ?
N1 C11 C16 122.9(8) . . ?
C12 C11 C16 118.4(8) . . ?
C13 C12 C11 120.3(9) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.4(8) . . ?
C15 C14 C17 123.0(9) . . ?
C13 C14 C17 118.5(8) . . ?
C16 C15 C14 120.9(9) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.8(8) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O1 C17 O2 121.5(9) . . ?
O1 C17 C14 125.6(10) . . ?
O2 C17 C14 113.0(8) . . ?
C21 C20 N2 119.7(7) . . ?
C21 C20 C25 117.8(7) . . ?
N2 C20 C25 122.5(9) . . ?
C20 C21 C22 121.7(8) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.3(10) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 119.1(8) . . ?
C24 C23 C26 120.7(8) . . ?
C22 C23 C26 120.2(9) . . ?
C23 C24 C25 121.4(8) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 120.8(10) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
O3 C26 O4 122.4(8) . . ?
O3 C26 C23 126.0(10) . . ?
O4 C26 C23 111.6(8) . . ?
O4 C27 C28 106.5(7) . . ?
O4 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O4 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.7(9) . . ?
C34 C29 P1 118.2(7) . . ?
C30 C29 P1 122.9(7) . . ?
C31 C30 C29 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.7(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(10) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.1(9) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.5(8) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C40 C35 C36 119.5(8) . . ?
C40 C35 P1 118.7(7) . . ?
C36 C35 P1 121.7(7) . . ?
C35 C36 C37 120.2(10) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.6(10) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.7(9) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.7(10) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.2(9) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C2 C1 C6 122(3) . . ?
C2 C1 Ru1 70.1(16) . . ?
C6 C1 Ru1 73.0(13) . . ?
C2 C1 H1A 119.2 . . ?
C6 C1 H1A 119.2 . . ?
Ru1 C1 H1A 130.4 . . ?
C1 C2 C3 119(3) . . ?
C1 C2 Ru1 71.9(17) . . ?
C3 C2 Ru1 71.1(18) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
Ru1 C2 H2A 128.8 . . ?
C2 C3 C4 119(3) . . ?
C2 C3 C7 120(3) . . ?
C4 C3 C7 121(2) . . ?
C2 C3 Ru1 70.0(17) . . ?
C4 C3 Ru1 69.8(16) . . ?
C7 C3 Ru1 126.8(19) . . ?
C5 C4 C3 119(2) . . ?
C5 C4 Ru1 71.2(14) . . ?
C3 C4 Ru1 71.1(15) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
Ru1 C4 H4A 129.7 . . ?
C6 C5 C4 123(2) . . ?
C6 C5 Ru1 74.6(13) . . ?
C4 C5 Ru1 70.6(13) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
Ru1 C5 H5A 128.7 . . ?
C5 C6 C1 118(2) . . ?
C5 C6 C8 123(2) . . ?
C1 C6 C8 119(2) . . ?
C5 C6 Ru1 68.8(11) . . ?
C1 C6 Ru1 68.9(13) . . ?
C8 C6 Ru1 134.8(16) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 113.8(18) . . ?
C9 C8 C10 110.6(18) . . ?
C6 C8 C10 107.2(18) . . ?
C9 C8 H8 108.4 . . ?
C6 C8 H8 108.4 . . ?
C10 C8 H8 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C18 O2 116(2) . . ?
C19 C18 H18A 108.3 . . ?
O2 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
O2 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2' C1' C6' 121(2) . . ?
C2' C1' Ru1 71.4(13) . . ?
C6' C1' Ru1 72.5(13) . . ?
C2' C1' H1'A 119.6 . . ?
C6' C1' H1'A 119.6 . . ?
Ru1 C1' H1'A 128.8 . . ?
C1' C2' C3' 122(2) . . ?
C1' C2' Ru1 71.2(13) . . ?
C3' C2' Ru1 72.0(16) . . ?
C1' C2' H2'A 119.2 . . ?
C3' C2' H2'A 119.2 . . ?
Ru1 C2' H2'A 130.4 . . ?
C2' C3' C4' 118(3) . . ?
C2' C3' C7' 119(2) . . ?
C4' C3' C7' 123(2) . . ?
C2' C3' Ru1 70.7(15) . . ?
C4' C3' Ru1 71.1(18) . . ?
C7' C3' Ru1 128.7(18) . . ?
C5' C4' C3' 121(3) . . ?
C5' C4' Ru1 70.9(16) . . ?
C3' C4' Ru1 71.3(16) . . ?
C5' C4' H4'A 119.7 . . ?
C3' C4' H4'A 119.7 . . ?
Ru1 C4' H4'A 130.9 . . ?
C4' C5' C6' 121(3) . . ?
C4' C5' Ru1 71.6(14) . . ?
C6' C5' Ru1 72.6(13) . . ?
C4' C5' H5'A 119.3 . . ?
C6' C5' H5'A 119.3 . . ?
Ru1 C5' H5'A 128.9 . . ?
C5' C6' C1' 117(2) . . ?
C5' C6' C8' 122(2) . . ?
C1' C6' C8' 120(2) . . ?
C5' C6' Ru1 70.0(13) . . ?
C1' C6' Ru1 69.5(12) . . ?
C8' C6' Ru1 129.7(15) . . ?
C3' C7' H7'A 109.5 . . ?
C3' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C3' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C10' C8' C6' 114.8(19) . . ?
C10' C8' C9' 107.7(13) . . ?
C6' C8' C9' 109.9(17) . . ?
C10' C8' H8' 108.1 . . ?
C6' C8' H8' 108.1 . . ?
C9' C8' H8' 108.1 . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C8' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C8' C10' H10D 109.5 . . ?
C8' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O2 C18' C19' 121(2) . . ?
O2 C18' H18C 107.1 . . ?
C19' C18' H18C 107.1 . . ?
O2 C18' H18D 107.1 . . ?
C19' C18' H18D 107.1 . . ?
H18C C18' H18D 106.8 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 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
N2 P1 N1 C11 -157.6(9) . . . . ?
C35 P1 N1 C11 -39.1(10) . . . . ?
C29 P1 N1 C11 82.5(9) . . . . ?
Ru1 P1 N1 C11 -164.4(10) . . . . ?
N2 P1 N1 Ru1 6.9(4) . . . . ?
C35 P1 N1 Ru1 125.4(4) . . . . ?
C29 P1 N1 Ru1 -113.1(4) . . . . ?
N1 P1 N2 C20 164.4(9) . . . . ?
C35 P1 N2 C20 43.3(10) . . . . ?
C29 P1 N2 C20 -79.3(9) . . . . ?
Ru1 P1 N2 C20 171.3(10) . . . . ?
N1 P1 N2 Ru1 -6.9(4) . . . . ?
C35 P1 N2 Ru1 -128.0(3) . . . . ?
C29 P1 N2 Ru1 109.4(4) . . . . ?
P1 N1 C11 C12 151.4(7) . . . . ?
Ru1 N1 C11 C12 -7.4(13) . . . . ?
P1 N1 C11 C16 -28.8(13) . . . . ?
Ru1 N1 C11 C16 172.5(6) . . . . ?
N1 C11 C12 C13 -178.0(8) . . . . ?
C16 C11 C12 C13 2.1(13) . . . . ?
C11 C12 C13 C14 -0.7(14) . . . . ?
C12 C13 C14 C15 -0.6(13) . . . . ?
C12 C13 C14 C17 176.0(8) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C17 C14 C15 C16 -176.0(8) . . . . ?
C14 C15 C16 C11 1.1(13) . . . . ?
N1 C11 C16 C15 177.8(8) . . . . ?
C12 C11 C16 C15 -2.3(13) . . . . ?
C18' O2 C17 O1 -11(2) . . . . ?
C18 O2 C17 O1 7(2) . . . . ?
C18' O2 C17 C14 170.0(16) . . . . ?
C18 O2 C17 C14 -172.2(18) . . . . ?
C15 C14 C17 O1 178.6(10) . . . . ?
C13 C14 C17 O1 2.2(15) . . . . ?
C15 C14 C17 O2 -2.3(13) . . . . ?
C13 C14 C17 O2 -178.8(8) . . . . ?
P1 N2 C20 C21 -145.8(8) . . . . ?
Ru1 N2 C20 C21 23.0(12) . . . . ?
P1 N2 C20 C25 31.7(13) . . . . ?
Ru1 N2 C20 C25 -159.5(7) . . . . ?
N2 C20 C21 C22 179.2(9) . . . . ?
C25 C20 C21 C22 1.5(14) . . . . ?
C20 C21 C22 C23 0.0(15) . . . . ?
C21 C22 C23 C24 -0.5(14) . . . . ?
C21 C22 C23 C26 178.9(9) . . . . ?
C22 C23 C24 C25 -0.5(15) . . . . ?
C26 C23 C24 C25 -179.9(9) . . . . ?
C23 C24 C25 C20 2.1(15) . . . . ?
C21 C20 C25 C24 -2.6(14) . . . . ?
N2 C20 C25 C24 179.9(9) . . . . ?
C27 O4 C26 O3 -2.9(14) . . . . ?
C27 O4 C26 C23 177.4(8) . . . . ?
C24 C23 C26 O3 10.5(15) . . . . ?
C22 C23 C26 O3 -168.9(9) . . . . ?
C24 C23 C26 O4 -169.8(9) . . . . ?
C22 C23 C26 O4 10.8(13) . . . . ?
C26 O4 C27 C28 -178.7(9) . . . . ?
N2 P1 C29 C34 -92.0(8) . . . . ?
N1 P1 C29 C34 15.8(9) . . . . ?
C35 P1 C29 C34 142.5(7) . . . . ?
Ru1 P1 C29 C34 -37.3(9) . . . . ?
N2 P1 C29 C30 83.3(8) . . . . ?
N1 P1 C29 C30 -168.9(8) . . . . ?
C35 P1 C29 C30 -42.2(9) . . . . ?
Ru1 P1 C29 C30 138.1(7) . . . . ?
C34 C29 C30 C31 1.4(14) . . . . ?
P1 C29 C30 C31 -173.9(8) . . . . ?
C29 C30 C31 C32 -0.9(16) . . . . ?
C30 C31 C32 C33 -0.6(16) . . . . ?
C31 C32 C33 C34 1.6(16) . . . . ?
C30 C29 C34 C33 -0.3(15) . . . . ?
P1 C29 C34 C33 175.2(8) . . . . ?
C32 C33 C34 C29 -1.2(16) . . . . ?
N2 P1 C35 C40 25.3(8) . . . . ?
N1 P1 C35 C40 -83.9(7) . . . . ?
C29 P1 C35 C40 152.5(6) . . . . ?
Ru1 P1 C35 C40 -27.8(8) . . . . ?
N2 P1 C35 C36 -156.7(6) . . . . ?
N1 P1 C35 C36 94.1(8) . . . . ?
C29 P1 C35 C36 -29.5(8) . . . . ?
Ru1 P1 C35 C36 150.2(5) . . . . ?
C40 C35 C36 C37 -1.2(12) . . . . ?
P1 C35 C36 C37 -179.2(6) . . . . ?
C35 C36 C37 C38 0.0(13) . . . . ?
C36 C37 C38 C39 1.2(13) . . . . ?
C37 C38 C39 C40 -1.2(13) . . . . ?
C36 C35 C40 C39 1.2(12) . . . . ?
P1 C35 C40 C39 179.2(6) . . . . ?
C38 C39 C40 C35 0.0(12) . . . . ?
C6 C1 C2 C3 -1(4) . . . . ?
Ru1 C1 C2 C3 -55(2) . . . . ?
C6 C1 C2 Ru1 54(2) . . . . ?
C1 C2 C3 C4 4(4) . . . . ?
Ru1 C2 C3 C4 -52(2) . . . . ?
C1 C2 C3 C7 177(2) . . . . ?
Ru1 C2 C3 C7 122(2) . . . . ?
C1 C2 C3 Ru1 55(2) . . . . ?
C2 C3 C4 C5 -3(4) . . . . ?
C7 C3 C4 C5 -176(2) . . . . ?
Ru1 C3 C4 C5 -54.5(19) . . . . ?
C2 C3 C4 Ru1 52(2) . . . . ?
C7 C3 C4 Ru1 -122(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
Ru1 C4 C5 C6 -55.7(19) . . . . ?
C3 C4 C5 Ru1 54(2) . . . . ?
C4 C5 C6 C1 4(3) . . . . ?
Ru1 C5 C6 C1 -50.0(19) . . . . ?
C4 C5 C6 C8 -176(2) . . . . ?
Ru1 C5 C6 C8 130(2) . . . . ?
C4 C5 C6 Ru1 53.9(19) . . . . ?
C2 C1 C6 C5 -3(3) . . . . ?
Ru1 C1 C6 C5 49.9(18) . . . . ?
C2 C1 C6 C8 177(2) . . . . ?
Ru1 C1 C6 C8 -131(2) . . . . ?
C2 C1 C6 Ru1 -53(2) . . . . ?
C5 C6 C8 C9 -27(3) . . . . ?
C1 C6 C8 C9 154(2) . . . . ?
Ru1 C6 C8 C9 65(3) . . . . ?
C5 C6 C8 C10 96(2) . . . . ?
C1 C6 C8 C10 -84(2) . . . . ?
Ru1 C6 C8 C10 -172.1(19) . . . . ?
C17 O2 C18 C19 151(2) . . . . ?
C6' C1' C2' C3' -2(3) . . . . ?
Ru1 C1' C2' C3' 54(2) . . . . ?
C6' C1' C2' Ru1 -55.3(18) . . . . ?
C1' C2' C3' C4' 1(4) . . . . ?
Ru1 C2' C3' C4' 55(2) . . . . ?
C1' C2' C3' C7' -178(2) . . . . ?
Ru1 C2' C3' C7' -124(2) . . . . ?
C1' C2' C3' Ru1 -53.2(19) . . . . ?
C2' C3' C4' C5' -2(4) . . . . ?
C7' C3' C4' C5' 177(2) . . . . ?
Ru1 C3' C4' C5' 53(2) . . . . ?
C2' C3' C4' Ru1 -55(2) . . . . ?
C7' C3' C4' Ru1 125(2) . . . . ?
C3' C4' C5' C6' 2(4) . . . . ?
Ru1 C4' C5' C6' 55(2) . . . . ?
C3' C4' C5' Ru1 -53(2) . . . . ?
C4' C5' C6' C1' -2(3) . . . . ?
Ru1 C5' C6' C1' 52.5(17) . . . . ?
C4' C5' C6' C8' -180(2) . . . . ?
Ru1 C5' C6' C8' -125(2) . . . . ?
C4' C5' C6' Ru1 -55(2) . . . . ?
C2' C1' C6' C5' 2(3) . . . . ?
Ru1 C1' C6' C5' -52.8(18) . . . . ?
C2' C1' C6' C8' 179.6(19) . . . . ?
Ru1 C1' C6' C8' 124.8(19) . . . . ?
C2' C1' C6' Ru1 54.8(18) . . . . ?
C5' C6' C8' C10' -5(3) . . . . ?
C1' C6' C8' C10' 177.0(18) . . . . ?
Ru1 C6' C8' C10' -95(2) . . . . ?
C5' C6' C8' C9' -127(2) . . . . ?
C1' C6' C8' C9' 55(2) . . . . ?
Ru1 C6' C8' C9' 143.0(17) . . . . ?
C17 O2 C18' C19' -66(3) . . . . ?

_refine_diff_density_max         1.522
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.131


# start Validation Reply Form
_vrf_PLAT029_runpn-cy-cl         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.832 Why?  
RESPONSE: The crystal was refined as a two-component twin with heavy overlap of
the components.  The reported completeness and number of independent
reflections are calculatef for the 1st component and overlapping reflections.
Taking into account that the refinement was performed against the reflections
of both components, the data is sufficient to provide a consistent model.
;

_vrf_PLAT911_runpn-cy-cl         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        990 Report
RESPONSE: The crystal was refined as a two-component twin with heavy overlap of
the components.  The reported completeness and number of independent
reflections are calculatef for the 1st component and overlapping reflections.
Taking into account that the refinement was performed against the reflections
of both components, the data is sufficient to provide a consistent model.
;
# end Validation Reply Form
