# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_kt3215
_database_code_depnum_ccdc_archive 'CCDC 1430857'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ru(bpi)(CO)2Cl
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Cl N5 O2 Ru'
_chemical_formula_sum            'C20 H12 Cl N5 O2 Ru'
_chemical_formula_weight         490.87

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.50520(10)
_cell_length_b                   10.9854(2)
_cell_length_c                   22.1056(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.241(7)
_cell_angle_gamma                90.00
_cell_volume                     1808.02(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    12603
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      68.10

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    8.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 2028 images x 5 sec. 25 sec. @42.00mm; 1.0 deg omega scans; 40kV/30mA 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            26989
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         68.22
_reflns_number_total             3294
_reflns_number_gt                2478
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 The refined extinction parameter is marginally statistically meaningful at
 a bit over 3 sigma.  As the refinement gives an alert about  needing to refine 
 the extinction when it is omitted, it was ultimately left in.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00054(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3294
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.983
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.77144(7) 0.72461(5) 0.34159(2) 0.0205(3) Uani 1 1 d . . .
Cl1 Cl 0.6445(2) 0.52155(16) 0.34399(8) 0.0285(4) Uani 1 1 d . . .
O1 O 0.9797(7) 0.6320(5) 0.2406(2) 0.0338(13) Uani 1 1 d . . .
O2 O 0.9229(7) 0.9781(5) 0.3342(3) 0.0331(12) Uani 1 1 d . . .
N1 N 0.5481(8) 0.7762(5) 0.2765(3) 0.0236(13) Uani 1 1 d . . .
N2 N 0.3657(8) 0.8661(5) 0.3494(3) 0.0228(13) Uani 1 1 d . . .
N3 N 0.6242(8) 0.7793(5) 0.4097(3) 0.0200(12) Uani 1 1 d . . .
N4 N 0.8237(8) 0.7221(5) 0.4994(3) 0.0230(13) Uani 1 1 d . . .
N5 N 0.9775(7) 0.6688(5) 0.4120(3) 0.0223(13) Uani 1 1 d . . .
C1 C 0.5516(11) 0.7485(7) 0.2173(4) 0.0304(18) Uani 1 1 d . . .
H1 H 0.6491 0.7008 0.2071 0.036 Uiso 1 1 calc R . .
C2 C 0.4243(10) 0.7842(7) 0.1710(4) 0.0297(18) Uani 1 1 d . . .
H2 H 0.4356 0.7634 0.1299 0.036 Uiso 1 1 calc R . .
C3 C 0.2779(10) 0.8515(6) 0.1851(3) 0.0234(15) Uani 1 1 d . . .
H3 H 0.1865 0.8778 0.1542 0.028 Uiso 1 1 calc R . .
C4 C 0.2705(10) 0.8784(7) 0.2449(3) 0.0241(15) Uani 1 1 d . . .
H4 H 0.1729 0.9254 0.2556 0.029 Uiso 1 1 calc R . .
C5 C 0.4018(8) 0.8389(6) 0.2909(3) 0.0186(14) Uani 1 1 d . . .
C6 C 0.4617(9) 0.8362(6) 0.4000(3) 0.0199(14) Uani 1 1 d . . .
C7 C 0.4036(9) 0.8602(6) 0.4591(3) 0.0217(15) Uani 1 1 d . . .
C8 C 0.2456(9) 0.9161(7) 0.4743(3) 0.0232(16) Uani 1 1 d . . .
H8 H 0.1566 0.9480 0.4441 0.028 Uiso 1 1 calc R . .
C9 C 0.2280(9) 0.9216(7) 0.5362(3) 0.0239(16) Uani 1 1 d . . .
H9 H 0.1206 0.9542 0.5482 0.029 Uiso 1 1 calc R . .
C10 C 0.3613(9) 0.8814(7) 0.5810(3) 0.0234(15) Uani 1 1 d . . .
H10 H 0.3457 0.8894 0.6228 0.028 Uiso 1 1 calc R . .
C11 C 0.5183(10) 0.8293(7) 0.5648(3) 0.0232(15) Uani 1 1 d . . .
H11 H 0.6106 0.8019 0.5951 0.028 Uiso 1 1 calc R . .
C12 C 0.5354(9) 0.8189(6) 0.5031(3) 0.0207(14) Uani 1 1 d . . .
C13 C 0.6808(10) 0.7685(6) 0.4710(3) 0.0209(15) Uani 1 1 d . . .
C14 C 0.9644(9) 0.6734(6) 0.4728(3) 0.0216(15) Uani 1 1 d . . .
C15 C 1.1044(9) 0.6274(6) 0.5151(3) 0.0230(15) Uani 1 1 d . . .
H15 H 1.0931 0.6295 0.5574 0.028 Uiso 1 1 calc R . .
C16 C 1.2555(9) 0.5800(6) 0.4962(3) 0.0236(15) Uani 1 1 d . . .
H16 H 1.3495 0.5494 0.5250 0.028 Uiso 1 1 calc R . .
C17 C 1.2702(10) 0.5769(7) 0.4351(3) 0.0251(16) Uani 1 1 d . . .
H17 H 1.3748 0.5445 0.4210 0.030 Uiso 1 1 calc R . .
C18 C 1.1329(9) 0.6211(7) 0.3948(3) 0.0248(15) Uani 1 1 d . . .
H18 H 1.1452 0.6188 0.3525 0.030 Uiso 1 1 calc R . .
C19 C 0.9018(10) 0.6669(7) 0.2785(3) 0.0247(14) Uani 1 1 d . . .
C20 C 0.8699(9) 0.8836(8) 0.3373(3) 0.0241(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C20 1.903(9) . ?
Ru1 C19 1.911(7) . ?
Ru1 N3 2.067(6) . ?
Ru1 N5 2.141(6) . ?
Ru1 N1 2.144(7) . ?
Ru1 Cl1 2.4288(18) . ?
O1 C19 1.145(9) . ?
O2 C20 1.118(9) . ?
N1 C1 1.346(10) . ?
N1 C5 1.367(9) . ?
N2 C6 1.293(9) . ?
N2 C5 1.388(9) . ?
N3 C6 1.363(9) . ?
N3 C13 1.373(9) . ?
N4 C13 1.278(10) . ?
N4 C14 1.379(9) . ?
N5 C14 1.361(9) . ?
N5 C18 1.376(9) . ?
C1 C2 1.367(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(10) . ?
C4 H4 0.9500 . ?
C6 C7 1.452(9) . ?
C7 C12 1.375(10) . ?
C7 C8 1.413(9) . ?
C8 C9 1.393(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.482(9) . ?
C14 C15 1.409(10) . ?
C15 C16 1.361(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(11) . ?
C17 H17 0.9500 . ?
C18 H18 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
C20 Ru1 C19 91.8(3) . . ?
C20 Ru1 N3 90.9(2) . . ?
C19 Ru1 N3 177.3(3) . . ?
C20 Ru1 N5 92.8(3) . . ?
C19 Ru1 N5 92.7(3) . . ?
N3 Ru1 N5 87.5(2) . . ?
C20 Ru1 N1 90.0(3) . . ?
C19 Ru1 N1 91.5(3) . . ?
N3 Ru1 N1 88.2(2) . . ?
N5 Ru1 N1 174.9(2) . . ?
C20 Ru1 Cl1 178.4(2) . . ?
C19 Ru1 Cl1 87.1(2) . . ?
N3 Ru1 Cl1 90.23(16) . . ?
N5 Ru1 Cl1 88.31(16) . . ?
N1 Ru1 Cl1 88.96(16) . . ?
C1 N1 C5 117.1(6) . . ?
C1 N1 Ru1 118.9(5) . . ?
C5 N1 Ru1 124.0(5) . . ?
C6 N2 C5 126.7(6) . . ?
C6 N3 C13 110.8(5) . . ?
C6 N3 Ru1 124.6(5) . . ?
C13 N3 Ru1 124.5(5) . . ?
C13 N4 C14 125.9(6) . . ?
C14 N5 C18 117.2(6) . . ?
C14 N5 Ru1 124.9(4) . . ?
C18 N5 Ru1 117.8(5) . . ?
N1 C1 C2 124.4(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 118.7(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 117.6(7) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 121.9(7) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C5 N2 125.7(6) . . ?
N1 C5 C4 120.1(6) . . ?
N2 C5 C4 114.2(6) . . ?
N2 C6 N3 130.0(6) . . ?
N2 C6 C7 122.2(6) . . ?
N3 C6 C7 107.8(6) . . ?
C12 C7 C8 121.6(6) . . ?
C12 C7 C6 107.9(6) . . ?
C8 C7 C6 130.5(7) . . ?
C9 C8 C7 116.1(7) . . ?
C9 C8 H8 121.9 . . ?
C7 C8 H8 121.9 . . ?
C10 C9 C8 122.5(6) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C7 C12 C11 121.4(6) . . ?
C7 C12 C13 106.9(6) . . ?
C11 C12 C13 131.7(7) . . ?
N4 C13 N3 130.9(6) . . ?
N4 C13 C12 122.5(6) . . ?
N3 C13 C12 106.6(6) . . ?
N5 C14 N4 126.1(6) . . ?
N5 C14 C15 120.1(6) . . ?
N4 C14 C15 113.8(6) . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.1(7) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 N5 123.4(7) . . ?
C17 C18 H18 118.3 . . ?
N5 C18 H18 118.3 . . ?
O1 C19 Ru1 179.8(8) . . ?
O2 C20 Ru1 178.0(6) . . ?

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
C20 Ru1 N1 C1 96.9(6) . . . . ?
C19 Ru1 N1 C1 5.1(6) . . . . ?
N3 Ru1 N1 C1 -172.2(6) . . . . ?
N5 Ru1 N1 C1 -140(2) . . . . ?
Cl1 Ru1 N1 C1 -82.0(5) . . . . ?
C20 Ru1 N1 C5 -81.5(5) . . . . ?
C19 Ru1 N1 C5 -173.3(6) . . . . ?
N3 Ru1 N1 C5 9.4(5) . . . . ?
N5 Ru1 N1 C5 42(3) . . . . ?
Cl1 Ru1 N1 C5 99.6(5) . . . . ?
C20 Ru1 N3 C6 83.6(6) . . . . ?
C19 Ru1 N3 C6 -90(6) . . . . ?
N5 Ru1 N3 C6 176.4(5) . . . . ?
N1 Ru1 N3 C6 -6.4(5) . . . . ?
Cl1 Ru1 N3 C6 -95.3(5) . . . . ?
C20 Ru1 N3 C13 -93.2(6) . . . . ?
C19 Ru1 N3 C13 94(6) . . . . ?
N5 Ru1 N3 C13 -0.4(5) . . . . ?
N1 Ru1 N3 C13 176.8(5) . . . . ?
Cl1 Ru1 N3 C13 87.9(5) . . . . ?
C20 Ru1 N5 C14 94.4(6) . . . . ?
C19 Ru1 N5 C14 -173.7(6) . . . . ?
N3 Ru1 N5 C14 3.7(6) . . . . ?
N1 Ru1 N5 C14 -29(3) . . . . ?
Cl1 Ru1 N5 C14 -86.6(6) . . . . ?
C20 Ru1 N5 C18 -87.7(5) . . . . ?
C19 Ru1 N5 C18 4.2(6) . . . . ?
N3 Ru1 N5 C18 -178.5(5) . . . . ?
N1 Ru1 N5 C18 149(2) . . . . ?
Cl1 Ru1 N5 C18 91.2(5) . . . . ?
C5 N1 C1 C2 3.6(11) . . . . ?
Ru1 N1 C1 C2 -174.9(6) . . . . ?
N1 C1 C2 C3 -1.6(12) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C1 N1 C5 N2 173.8(7) . . . . ?
Ru1 N1 C5 N2 -7.8(9) . . . . ?
C1 N1 C5 C4 -4.3(10) . . . . ?
Ru1 N1 C5 C4 174.1(5) . . . . ?
C6 N2 C5 N1 -0.8(11) . . . . ?
C6 N2 C5 C4 177.4(7) . . . . ?
C3 C4 C5 N1 3.2(10) . . . . ?
C3 C4 C5 N2 -175.1(6) . . . . ?
C5 N2 C6 N3 4.8(12) . . . . ?
C5 N2 C6 C7 -174.5(6) . . . . ?
C13 N3 C6 N2 178.2(7) . . . . ?
Ru1 N3 C6 N2 1.0(11) . . . . ?
C13 N3 C6 C7 -2.4(8) . . . . ?
Ru1 N3 C6 C7 -179.6(4) . . . . ?
N2 C6 C7 C12 -179.4(7) . . . . ?
N3 C6 C7 C12 1.1(8) . . . . ?
N2 C6 C7 C8 -0.1(12) . . . . ?
N3 C6 C7 C8 -179.6(7) . . . . ?
C12 C7 C8 C9 -2.8(10) . . . . ?
C6 C7 C8 C9 178.0(7) . . . . ?
C7 C8 C9 C10 3.6(11) . . . . ?
C8 C9 C10 C11 -2.1(11) . . . . ?
C9 C10 C11 C12 -0.3(11) . . . . ?
C8 C7 C12 C11 0.6(11) . . . . ?
C6 C7 C12 C11 179.9(7) . . . . ?
C8 C7 C12 C13 -178.9(7) . . . . ?
C6 C7 C12 C13 0.4(8) . . . . ?
C10 C11 C12 C7 1.1(11) . . . . ?
C10 C11 C12 C13 -179.6(7) . . . . ?
C14 N4 C13 N3 2.5(12) . . . . ?
C14 N4 C13 C12 179.9(7) . . . . ?
C6 N3 C13 N4 -179.7(7) . . . . ?
Ru1 N3 C13 N4 -2.5(11) . . . . ?
C6 N3 C13 C12 2.7(8) . . . . ?
Ru1 N3 C13 C12 179.8(4) . . . . ?
C7 C12 C13 N4 -179.8(7) . . . . ?
C11 C12 C13 N4 0.8(13) . . . . ?
C7 C12 C13 N3 -1.9(8) . . . . ?
C11 C12 C13 N3 178.7(7) . . . . ?
C18 N5 C14 N4 177.2(7) . . . . ?
Ru1 N5 C14 N4 -4.9(10) . . . . ?
C18 N5 C14 C15 -1.7(10) . . . . ?
Ru1 N5 C14 C15 176.2(5) . . . . ?
C13 N4 C14 N5 1.6(12) . . . . ?
C13 N4 C14 C15 -179.4(7) . . . . ?
N5 C14 C15 C16 1.2(11) . . . . ?
N4 C14 C15 C16 -177.8(7) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
C15 C16 C17 C18 -0.2(11) . . . . ?
C16 C17 C18 N5 -0.3(11) . . . . ?
C14 N5 C18 C17 1.3(10) . . . . ?
Ru1 N5 C18 C17 -176.7(6) . . . . ?
C20 Ru1 C19 O1 -166(100) . . . . ?
N3 Ru1 C19 O1 7(100) . . . . ?
N5 Ru1 C19 O1 101(100) . . . . ?
N1 Ru1 C19 O1 -76(100) . . . . ?
Cl1 Ru1 C19 O1 13(100) . . . . ?
C19 Ru1 C20 O2 112(18) . . . . ?
N3 Ru1 C20 O2 -68(18) . . . . ?
N5 Ru1 C20 O2 -156(18) . . . . ?
N1 Ru1 C20 O2 20(18) . . . . ?
Cl1 Ru1 C20 O2 68(20) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.203
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_kt1036
_database_code_depnum_ccdc_archive 'CCDC 1431509'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Ru(bMepi)(PPh3)(Cl)CO
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H31 Cl N5 O P Ru, C6 H6'
_chemical_formula_sum            'C45 H37 Cl N5 O P Ru'
_chemical_formula_weight         831.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9666(3)
_cell_length_b                   12.6444(2)
_cell_length_c                   21.0180(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.457(7)
_cell_angle_gamma                90
_cell_volume                     3694.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    60050
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      68.30

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.856
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            93777
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.679
_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             6756
_reflns_number_gt                6653
_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       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
    ENTER TEXT OF LETTER 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+9.5280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6756
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22356(5) 0.63669(6) 0.61905(3) 0.01449(15) Uani 1 1 d . . . . .
Ru1 Ru 0.18938(2) 0.73154(2) 0.52383(2) 0.01421(9) Uani 1 1 d . . . . .
Cl1 Cl 0.17100(5) 0.84124(5) 0.42650(3) 0.01850(15) Uani 1 1 d . . . . .
O1 O 0.00051(14) 0.61718(17) 0.52719(10) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.0829(2) 0.5903(3) 0.39701(14) 0.0224(6) Uani 1 1 d . . . . .
H1A H 0.0331 0.5553 0.4193 0.034 Uiso 1 1 calc R U . . .
H1B H 0.0724 0.5748 0.3512 0.034 Uiso 1 1 calc R U . . .
H1C H 0.0796 0.6669 0.4037 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1803(2) 0.5503(2) 0.42285(12) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.2078(2) 0.4534(2) 0.40019(14) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.1639 0.4136 0.3724 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2986(2) 0.4139(2) 0.41770(14) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.3154 0.3440 0.4064 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3640(2) 0.4780(2) 0.45174(13) 0.0200(6) Uani 1 1 d . . . . .
H5 H 0.4282 0.4545 0.4623 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3357(2) 0.5785(2) 0.47093(12) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.4050(2) 0.7392(2) 0.51389(13) 0.0168(6) Uani 1 1 d . . . . .
C8 C 0.4905(2) 0.8077(2) 0.52805(13) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.5840(2) 0.7995(2) 0.51277(14) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.6046 0.7405 0.4896 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6472(2) 0.8811(3) 0.53263(14) 0.0242(6) Uani 1 1 d . . . . .
H10 H 0.7122 0.8773 0.5230 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6169(2) 0.9683(2) 0.56642(13) 0.0213(6) Uani 1 1 d . . . . .
H11 H 0.6613 1.0231 0.5790 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5227(2) 0.9757(2) 0.58169(13) 0.0197(6) Uani 1 1 d . . . . .
H12 H 0.5016 1.0345 0.6048 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4602(2) 0.8943(2) 0.56202(13) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.3564(2) 0.8787(2) 0.56764(13) 0.0168(6) Uani 1 1 d . . . . .
C15 C 0.2107(2) 0.9355(2) 0.60729(13) 0.0192(6) Uani 1 1 d . . . . .
C16 C 0.1808(2) 1.0081(3) 0.65164(15) 0.0262(7) Uani 1 1 d . . . . .
H16 H 0.2277 1.0448 0.6790 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0851(2) 1.0272(3) 0.65622(16) 0.0279(7) Uani 1 1 d . . . . .
H17 H 0.0642 1.0721 0.6884 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0205(2) 0.9782(2) 0.61196(15) 0.0247(7) Uani 1 1 d . . . . .
H18 H -0.0458 0.9956 0.6106 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0502(2) 0.9047(2) 0.56976(14) 0.0190(6) Uani 1 1 d . . . . .
C20 C -0.0256(2) 0.8604(3) 0.52183(15) 0.0240(6) Uani 1 1 d . . . . .
H20A H 0.0041 0.8375 0.4837 0.036 Uiso 1 1 calc R U . . .
H20B H -0.0738 0.9149 0.5099 0.036 Uiso 1 1 calc R U . . .
H20C H -0.0565 0.7998 0.5405 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3252(2) 0.6877(2) 0.67184(13) 0.0172(6) Uani 1 1 d . . . . .
C22 C 0.3108(2) 0.7427(2) 0.72735(14) 0.0186(6) Uani 1 1 d . . . . .
H22 H 0.2474 0.7548 0.7384 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3893(2) 0.7802(2) 0.76691(14) 0.0226(6) Uani 1 1 d . . . . .
H23 H 0.3791 0.8167 0.8052 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4818(2) 0.7645(2) 0.75050(15) 0.0237(7) Uani 1 1 d . . . . .
H24 H 0.5351 0.7909 0.7773 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4969(2) 0.7105(2) 0.69535(14) 0.0211(6) Uani 1 1 d . . . . .
H25 H 0.5606 0.6997 0.6843 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4195(2) 0.6717(2) 0.65580(13) 0.0171(6) Uani 1 1 d . . . . .
H26 H 0.4303 0.6344 0.6179 0.021 Uiso 1 1 calc R U . . .
C27 C 0.2529(2) 0.4956(2) 0.61215(13) 0.0175(6) Uani 1 1 d . . . . .
C28 C 0.3251(2) 0.4450(2) 0.65215(13) 0.0188(6) Uani 1 1 d . . . . .
H28 H 0.3657 0.4857 0.6816 0.023 Uiso 1 1 calc R U . . .
C29 C 0.3379(2) 0.3360(2) 0.64914(14) 0.0216(6) Uani 1 1 d . . . . .
H29 H 0.3876 0.3028 0.6760 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2782(2) 0.2757(2) 0.60699(14) 0.0222(6) Uani 1 1 d . . . . .
H30 H 0.2867 0.2013 0.6050 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2062(2) 0.3249(2) 0.56780(14) 0.0215(6) Uani 1 1 d . . . . .
H31 H 0.1650 0.2837 0.5390 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1938(2) 0.4334(2) 0.57017(13) 0.0193(6) Uani 1 1 d . . . . .
H32 H 0.1443 0.4658 0.5428 0.023 Uiso 1 1 calc R U . . .
C33 C 0.1274(2) 0.6288(2) 0.67309(13) 0.0181(6) Uani 1 1 d . . . . .
C34 C 0.0537(2) 0.7033(2) 0.67127(14) 0.0213(6) Uani 1 1 d . . . . .
H34 H 0.0525 0.7592 0.6410 0.026 Uiso 1 1 calc R U . . .
C35 C -0.0176(2) 0.6979(2) 0.71241(14) 0.0219(6) Uani 1 1 d . . . . .
H35 H -0.0675 0.7493 0.7100 0.026 Uiso 1 1 calc R U . . .
C36 C -0.0164(2) 0.6174(2) 0.75722(14) 0.0219(6) Uani 1 1 d . . . . .
H36 H -0.0656 0.6128 0.7854 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0573(2) 0.5437(3) 0.76057(14) 0.0251(7) Uani 1 1 d . . . . .
H37 H 0.0593 0.4892 0.7918 0.030 Uiso 1 1 calc R U . . .
C38 C 0.1284(2) 0.5489(2) 0.71864(14) 0.0221(6) Uani 1 1 d . . . . .
H38 H 0.1781 0.4974 0.7211 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0696(2) 0.6655(2) 0.52238(13) 0.0202(6) Uani 1 1 d . . . . .
C40 C 0.3262(3) 0.6858(3) 0.32002(16) 0.0330(8) Uani 1 1 d . . . . .
H40 H 0.3352 0.7292 0.3570 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2505(2) 0.7052(3) 0.27452(17) 0.0334(8) Uani 1 1 d . . . . .
H41 H 0.2074 0.7619 0.2800 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2378(3) 0.6415(3) 0.22066(18) 0.0365(8) Uani 1 1 d . . . . .
H42 H 0.1855 0.6546 0.1893 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3003(3) 0.5592(3) 0.21210(18) 0.0366(8) Uani 1 1 d . . . . .
H43 H 0.2915 0.5159 0.1750 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3760(3) 0.5404(3) 0.25820(19) 0.0399(9) Uani 1 1 d . . . . .
H44 H 0.4193 0.4839 0.2529 0.048 Uiso 1 1 calc R U . . .
C45 C 0.3888(3) 0.6039(3) 0.31204(17) 0.0385(9) Uani 1 1 d . . . . .
H45 H 0.4409 0.5908 0.3435 0.046 Uiso 1 1 calc R U . . .
N1 N 0.24076(17) 0.60878(19) 0.46414(10) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.41145(17) 0.64451(19) 0.49110(11) 0.0171(5) Uani 1 1 d . . . . .
N3 N 0.32751(16) 0.78922(19) 0.53446(11) 0.0154(5) Uani 1 1 d . . . . .
N4 N 0.30825(17) 0.93914(19) 0.60215(11) 0.0187(5) Uani 1 1 d . . . . .
N5 N 0.14538(17) 0.87427(19) 0.57101(11) 0.0174(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C21 1.834(3) . ?
P1 C27 1.839(3) . ?
P1 C33 1.842(3) . ?
P1 Ru1 2.3432(7) . ?
Ru1 C39 1.868(3) . ?
Ru1 N3 2.055(2) . ?
Ru1 N1 2.161(2) . ?
Ru1 N5 2.176(2) . ?
Ru1 Cl1 2.4646(7) . ?
O1 C39 1.154(4) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.369(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 N1 1.374(4) . ?
C6 N2 1.382(4) . ?
C7 N2 1.296(4) . ?
C7 N3 1.359(4) . ?
C7 C8 1.483(4) . ?
C8 C9 1.377(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.479(4) . ?
C14 N4 1.286(4) . ?
C14 N3 1.370(4) . ?
C15 N5 1.372(4) . ?
C15 N4 1.378(4) . ?
C15 C16 1.400(4) . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 N5 1.382(4) . ?
C19 C20 1.498(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.389(4) . ?
C21 C26 1.404(4) . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.393(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.391(4) . ?
C33 C34 1.393(4) . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C45 1.376(6) . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 H45 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
C21 P1 C27 102.88(13) . . ?
C21 P1 C33 102.34(13) . . ?
C27 P1 C33 100.22(13) . . ?
C21 P1 Ru1 114.83(9) . . ?
C27 P1 Ru1 117.25(9) . . ?
C33 P1 Ru1 116.94(9) . . ?
C39 Ru1 N3 172.29(11) . . ?
C39 Ru1 N1 90.92(11) . . ?
N3 Ru1 N1 87.59(9) . . ?
C39 Ru1 N5 94.97(11) . . ?
N3 Ru1 N5 87.65(9) . . ?
N1 Ru1 N5 169.81(9) . . ?
C39 Ru1 P1 83.95(8) . . ?
N3 Ru1 P1 88.61(7) . . ?
N1 Ru1 P1 94.37(6) . . ?
N5 Ru1 P1 94.51(6) . . ?
C39 Ru1 Cl1 102.45(8) . . ?
N3 Ru1 Cl1 85.02(7) . . ?
N1 Ru1 Cl1 86.37(6) . . ?
N5 Ru1 Cl1 84.25(6) . . ?
P1 Ru1 Cl1 173.55(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.5(3) . . ?
N1 C2 C1 122.0(3) . . ?
C3 C2 C1 116.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C6 N2 124.5(3) . . ?
N1 C6 C5 121.3(3) . . ?
N2 C6 C5 114.0(2) . . ?
N2 C7 N3 129.3(3) . . ?
N2 C7 C8 122.1(3) . . ?
N3 C7 C8 108.4(2) . . ?
C9 C8 C13 121.3(3) . . ?
C9 C8 C7 132.2(3) . . ?
C13 C8 C7 106.4(2) . . ?
C8 C9 C10 117.4(3) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 C14 131.9(3) . . ?
C8 C13 C14 106.5(2) . . ?
N4 C14 N3 129.3(3) . . ?
N4 C14 C13 122.3(3) . . ?
N3 C14 C13 108.2(2) . . ?
N5 C15 N4 125.9(3) . . ?
N5 C15 C16 121.0(3) . . ?
N4 C15 C16 112.9(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 N5 121.6(3) . . ?
C18 C19 C20 116.7(3) . . ?
N5 C19 C20 121.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 P1 121.2(2) . . ?
C26 C21 P1 119.6(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C27 C28 118.1(3) . . ?
C32 C27 P1 118.3(2) . . ?
C28 C27 P1 123.2(2) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 117.9(3) . . ?
C38 C33 P1 120.3(2) . . ?
C34 C33 P1 121.8(2) . . ?
C35 C34 C33 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
O1 C39 Ru1 171.9(2) . . ?
C45 C40 C41 120.2(3) . . ?
C45 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.2(4) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C40 C45 C44 120.1(3) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C2 N1 C6 116.5(2) . . ?
C2 N1 Ru1 122.49(19) . . ?
C6 N1 Ru1 120.68(18) . . ?
C7 N2 C6 126.4(3) . . ?
C7 N3 C14 110.0(2) . . ?
C7 N3 Ru1 124.62(19) . . ?
C14 N3 Ru1 125.21(19) . . ?
C14 N4 C15 126.7(3) . . ?
C15 N5 C19 116.2(2) . . ?
C15 N5 Ru1 121.31(19) . . ?
C19 N5 Ru1 122.36(19) . . ?

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
N1 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 175.4(3) . . . . ?
C2 C3 C4 C5 -7.4(4) . . . . ?
C3 C4 C5 C6 3.7(4) . . . . ?
C4 C5 C6 N1 9.1(4) . . . . ?
C4 C5 C6 N2 -165.5(3) . . . . ?
N2 C7 C8 C9 12.0(5) . . . . ?
N3 C7 C8 C9 -173.8(3) . . . . ?
N2 C7 C8 C13 -169.6(3) . . . . ?
N3 C7 C8 C13 4.7(3) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C11 C12 C13 C14 -177.2(3) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C7 C8 C13 C12 -178.5(2) . . . . ?
C9 C8 C13 C14 178.0(3) . . . . ?
C7 C8 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 N4 -9.9(5) . . . . ?
C8 C13 C14 N4 172.6(3) . . . . ?
C12 C13 C14 N3 174.0(3) . . . . ?
C8 C13 C14 N3 -3.5(3) . . . . ?
N5 C15 C16 C17 -5.9(5) . . . . ?
N4 C15 C16 C17 170.0(3) . . . . ?
C15 C16 C17 C18 -5.0(5) . . . . ?
C16 C17 C18 C19 7.0(5) . . . . ?
C17 C18 C19 N5 2.0(5) . . . . ?
C17 C18 C19 C20 -177.2(3) . . . . ?
C27 P1 C21 C22 -125.8(2) . . . . ?
C33 P1 C21 C22 -22.1(3) . . . . ?
Ru1 P1 C21 C22 105.6(2) . . . . ?
C27 P1 C21 C26 54.7(3) . . . . ?
C33 P1 C21 C26 158.4(2) . . . . ?
Ru1 P1 C21 C26 -73.9(2) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
P1 C21 C22 C23 179.7(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
P1 C21 C26 C25 179.7(2) . . . . ?
C21 P1 C27 C32 -174.5(2) . . . . ?
C33 P1 C27 C32 80.2(2) . . . . ?
Ru1 P1 C27 C32 -47.4(2) . . . . ?
C21 P1 C27 C28 13.0(3) . . . . ?
C33 P1 C27 C28 -92.3(2) . . . . ?
Ru1 P1 C27 C28 140.1(2) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
P1 C27 C28 C29 173.5(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
P1 C27 C32 C31 -173.2(2) . . . . ?
C21 P1 C33 C38 -74.5(3) . . . . ?
C27 P1 C33 C38 31.2(3) . . . . ?
Ru1 P1 C33 C38 159.0(2) . . . . ?
C21 P1 C33 C34 103.5(3) . . . . ?
C27 P1 C33 C34 -150.7(2) . . . . ?
Ru1 P1 C33 C34 -22.9(3) . . . . ?
C38 C33 C34 C35 -1.1(4) . . . . ?
P1 C33 C34 C35 -179.2(2) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C36 C37 C38 C33 0.8(5) . . . . ?
C34 C33 C38 C37 0.4(4) . . . . ?
P1 C33 C38 C37 178.6(2) . . . . ?
C45 C40 C41 C42 0.1(5) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C41 C40 C45 C44 0.0(5) . . . . ?
C43 C44 C45 C40 0.1(5) . . . . ?
C3 C2 N1 C6 13.8(4) . . . . ?
C1 C2 N1 C6 -162.9(3) . . . . ?
C3 C2 N1 Ru1 -159.7(2) . . . . ?
C1 C2 N1 Ru1 23.6(3) . . . . ?
N2 C6 N1 C2 156.4(3) . . . . ?
C5 C6 N1 C2 -17.5(4) . . . . ?
N2 C6 N1 Ru1 -30.0(3) . . . . ?
C5 C6 N1 Ru1 156.1(2) . . . . ?
N3 C7 N2 C6 13.4(5) . . . . ?
C8 C7 N2 C6 -173.6(2) . . . . ?
N1 C6 N2 C7 9.0(4) . . . . ?
C5 C6 N2 C7 -176.7(3) . . . . ?
N2 C7 N3 C14 166.6(3) . . . . ?
C8 C7 N3 C14 -7.1(3) . . . . ?
N2 C7 N3 Ru1 -8.5(4) . . . . ?
C8 C7 N3 Ru1 177.77(17) . . . . ?
N4 C14 N3 C7 -169.1(3) . . . . ?
C13 C14 N3 C7 6.7(3) . . . . ?
N4 C14 N3 Ru1 6.0(4) . . . . ?
C13 C14 N3 Ru1 -178.25(17) . . . . ?
N3 C14 N4 C15 -9.2(5) . . . . ?
C13 C14 N4 C15 175.6(3) . . . . ?
N5 C15 N4 C14 -7.8(5) . . . . ?
C16 C15 N4 C14 176.6(3) . . . . ?
N4 C15 N5 C19 -161.0(3) . . . . ?
C16 C15 N5 C19 14.4(4) . . . . ?
N4 C15 N5 Ru1 23.1(4) . . . . ?
C16 C15 N5 Ru1 -161.6(2) . . . . ?
C18 C19 N5 C15 -12.5(4) . . . . ?
C20 C19 N5 C15 166.6(3) . . . . ?
C18 C19 N5 Ru1 163.4(2) . . . . ?
C20 C19 N5 Ru1 -17.5(4) . . . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.091

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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_kt3190
_database_code_depnum_ccdc_archive 'CCDC 1431792'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ru(b4OMepi)(PPh3)(Cl)(CO)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H31 Cl N5 O3 P Ru'
_chemical_formula_sum            'C39 H31 Cl N5 O3 P Ru'
_chemical_formula_weight         785.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.1333(3)
_cell_length_b                   12.4950(4)
_cell_length_c                   16.9891(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.709(2)
_cell_angle_gamma                90.00
_cell_volume                     3385.27(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    7770
_cell_measurement_theta_min      2.7580
_cell_measurement_theta_max      68.7060

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    5.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.8570
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50930
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         69.52
_reflns_number_total             6297
_reflns_number_gt                5229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1459P)²+4.8742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6297
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.33754(10) 0.61883(15) 0.47010(10) 0.0508(4) Uani 1 1 d . . .
Ru1 Ru 0.23713(3) 0.51195(4) 0.53183(3) 0.0395(2) Uani 1 1 d . . .
P1 P 0.30538(10) 0.60293(14) 0.66057(10) 0.0434(4) Uani 1 1 d . . .
O1 O 0.4795(3) 0.1171(4) 0.5564(3) 0.0576(13) Uani 1 1 d . . .
O2 O -0.0204(3) 0.8864(4) 0.4505(3) 0.0526(12) Uani 1 1 d . . .
O3 O 0.1724(3) 0.4036(4) 0.3805(3) 0.0524(12) Uani 1 1 d . . .
N1 N 0.3207(3) 0.3797(5) 0.5501(3) 0.0435(13) Uani 1 1 d . . .
N2 N 0.2385(3) 0.2718(5) 0.6302(3) 0.0450(13) Uani 1 1 d . . .
N3 N 0.1586(3) 0.4324(4) 0.5944(3) 0.0396(12) Uani 1 1 d . . .
N4 N 0.0478(3) 0.5640(4) 0.5930(3) 0.0399(12) Uani 1 1 d . . .
N5 N 0.1447(3) 0.6330(5) 0.5077(3) 0.0416(12) Uani 1 1 d . . .
C1 C 0.3892(4) 0.3788(6) 0.5115(4) 0.0486(16) Uani 1 1 d . . .
H1 H 0.3994 0.4413 0.4826 0.058 Uiso 1 1 calc R . .
C2 C 0.4435(4) 0.2965(6) 0.5108(4) 0.0491(16) Uani 1 1 d . . .
H2 H 0.4894 0.3013 0.4819 0.059 Uiso 1 1 calc R . .
C3 C 0.4305(4) 0.2047(6) 0.5536(4) 0.0510(17) Uani 1 1 d . . .
C4 C 0.3598(4) 0.2020(6) 0.5914(4) 0.0496(16) Uani 1 1 d . . .
H4 H 0.3485 0.1394 0.6196 0.059 Uiso 1 1 calc R . .
C5 C 0.3061(4) 0.2874(6) 0.5889(4) 0.0424(14) Uani 1 1 d . . .
C6 C 0.1759(4) 0.3370(5) 0.6316(4) 0.0411(14) Uani 1 1 d . . .
C7 C 0.1081(4) 0.3138(5) 0.6781(4) 0.0401(14) Uani 1 1 d . . .
C8 C 0.0970(4) 0.2287(6) 0.7280(4) 0.0455(15) Uani 1 1 d . . .
H8 H 0.1347 0.1698 0.7344 0.055 Uiso 1 1 calc R . .
C9 C 0.0275(4) 0.2338(6) 0.7685(4) 0.0466(16) Uani 1 1 d . . .
H9 H 0.0178 0.1776 0.8037 0.056 Uiso 1 1 calc R . .
C10 C -0.0272(4) 0.3199(6) 0.7579(4) 0.0451(15) Uani 1 1 d . . .
H10 H -0.0736 0.3215 0.7863 0.054 Uiso 1 1 calc R . .
C11 C -0.0160(4) 0.4040(5) 0.7071(4) 0.0419(14) Uani 1 1 d . . .
H11 H -0.0539 0.4627 0.6998 0.050 Uiso 1 1 calc R . .
C12 C 0.0533(4) 0.3982(5) 0.6675(4) 0.0390(14) Uani 1 1 d . . .
C13 C 0.0853(4) 0.4750(6) 0.6131(4) 0.0402(14) Uani 1 1 d . . .
C14 C 0.0728(4) 0.6387(5) 0.5405(4) 0.0387(13) Uani 1 1 d . . .
C15 C 0.0161(4) 0.7223(6) 0.5230(4) 0.0449(15) Uani 1 1 d . . .
H15 H -0.0324 0.7250 0.5485 0.054 Uiso 1 1 calc R . .
C16 C 0.0287(4) 0.8016(5) 0.4691(4) 0.0446(15) Uani 1 1 d . . .
C17 C 0.0989(4) 0.7910(6) 0.4314(4) 0.0466(15) Uani 1 1 d . . .
H17 H 0.1091 0.8409 0.3918 0.056 Uiso 1 1 calc R . .
C18 C 0.1523(4) 0.7093(6) 0.4516(4) 0.0457(15) Uani 1 1 d . . .
H18 H 0.1994 0.7042 0.4244 0.055 Uiso 1 1 calc R . .
C19 C 0.5544(6) 0.1248(8) 0.5173(7) 0.082(3) Uani 1 1 d . . .
H19A H 0.5376 0.1262 0.4594 0.123 Uiso 1 1 calc R . .
H19B H 0.5906 0.0626 0.5320 0.123 Uiso 1 1 calc R . .
H19C H 0.5851 0.1905 0.5345 0.123 Uiso 1 1 calc R . .
C20 C -0.0882(5) 0.9007(7) 0.4925(5) 0.0597(19) Uani 1 1 d . . .
H20A H -0.1270 0.8403 0.4819 0.089 Uiso 1 1 calc R . .
H20B H -0.1176 0.9673 0.4751 0.089 Uiso 1 1 calc R . .
H20C H -0.0674 0.9047 0.5496 0.089 Uiso 1 1 calc R . .
C21 C 0.2850(4) 0.5372(6) 0.7519(4) 0.0480(16) Uani 1 1 d . . .
C22 C 0.3446(5) 0.4747(7) 0.7990(6) 0.064(2) Uani 1 1 d . . .
H22 H 0.4005 0.4730 0.7878 0.077 Uiso 1 1 calc R . .
C23 C 0.3239(5) 0.4153(7) 0.8617(5) 0.063(2) Uani 1 1 d . . .
H23 H 0.3659 0.3746 0.8938 0.076 Uiso 1 1 calc R . .
C24 C 0.2434(5) 0.4145(7) 0.8779(5) 0.063(2) Uani 1 1 d . . .
H24 H 0.2291 0.3712 0.9199 0.075 Uiso 1 1 calc R . .
C25 C 0.1825(5) 0.4769(7) 0.8332(5) 0.0543(18) Uani 1 1 d . . .
H25 H 0.1270 0.4782 0.8456 0.065 Uiso 1 1 calc R . .
C26 C 0.2026(4) 0.5374(6) 0.7705(4) 0.0483(16) Uani 1 1 d . . .
H26 H 0.1605 0.5794 0.7397 0.058 Uiso 1 1 calc R . .
C27 C 0.2744(4) 0.7410(6) 0.6718(4) 0.0463(15) Uani 1 1 d . . .
C28 C 0.2622(4) 0.7873(6) 0.7448(4) 0.0494(16) Uani 1 1 d . . .
H28 H 0.2662 0.7443 0.7913 0.059 Uiso 1 1 calc R . .
C29 C 0.2443(4) 0.8959(6) 0.7487(5) 0.0554(19) Uani 1 1 d . . .
H29 H 0.2344 0.9261 0.7977 0.067 Uiso 1 1 calc R . .
C30 C 0.2407(4) 0.9608(7) 0.6817(6) 0.0572(19) Uani 1 1 d . . .
H30 H 0.2284 1.0349 0.6848 0.069 Uiso 1 1 calc R . .
C31 C 0.2553(5) 0.9160(6) 0.6101(5) 0.0570(18) Uani 1 1 d . . .
H31 H 0.2538 0.9599 0.5643 0.068 Uiso 1 1 calc R . .
C32 C 0.2718(4) 0.8095(6) 0.6055(5) 0.0524(17) Uani 1 1 d . . .
H32 H 0.2819 0.7805 0.5561 0.063 Uiso 1 1 calc R . .
C33 C 0.4205(4) 0.6154(6) 0.6767(4) 0.0457(15) Uani 1 1 d . . .
C34 C 0.4683(4) 0.5246(7) 0.6639(5) 0.0508(17) Uani 1 1 d . . .
H34 H 0.4414 0.4591 0.6470 0.061 Uiso 1 1 calc R . .
C35 C 0.5563(5) 0.5316(8) 0.6765(5) 0.0570(19) Uani 1 1 d . . .
H35 H 0.5890 0.4704 0.6687 0.068 Uiso 1 1 calc R . .
C36 C 0.5947(4) 0.6249(8) 0.6997(5) 0.062(2) Uani 1 1 d . . .
H36 H 0.6542 0.6293 0.7068 0.075 Uiso 1 1 calc R . .
C37 C 0.5479(4) 0.7149(7) 0.7134(5) 0.0588(19) Uani 1 1 d . . .
H37 H 0.5753 0.7797 0.7311 0.071 Uiso 1 1 calc R . .
C38 C 0.4610(4) 0.7092(7) 0.7009(4) 0.0520(17) Uani 1 1 d . . .
H38 H 0.4291 0.7710 0.7093 0.062 Uiso 1 1 calc R . .
C39 C 0.1945(4) 0.4462(6) 0.4361(5) 0.0498(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Ru1 2.4540(15) . ?
Ru1 C39 1.858(10) . ?
Ru1 N3 2.033(5) . ?
Ru1 N5 2.120(5) . ?
Ru1 N1 2.126(6) . ?
Ru1 P1 2.5610(19) . ?
P1 C27 1.814(7) . ?
P1 C21 1.829(7) . ?
P1 C33 1.842(7) . ?
O1 C3 1.347(9) . ?
O1 C19 1.468(9) . ?
O2 C16 1.332(8) . ?
O2 C20 1.405(9) . ?
O3 C39 1.097(9) . ?
N1 C5 1.366(9) . ?
N1 C1 1.368(8) . ?
N2 C6 1.299(8) . ?
N2 C5 1.398(8) . ?
N3 C6 1.359(8) . ?
N3 C13 1.376(8) . ?
N4 C13 1.286(9) . ?
N4 C14 1.393(8) . ?
N5 C14 1.362(7) . ?
N5 C18 1.366(9) . ?
C1 C2 1.352(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(9) . ?
C4 C5 1.371(10) . ?
C4 H4 0.9500 . ?
C6 C7 1.473(8) . ?
C7 C12 1.370(9) . ?
C7 C8 1.388(9) . ?
C8 C9 1.404(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.480(9) . ?
C14 C15 1.392(10) . ?
C15 C16 1.385(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(9) . ?
C17 C18 1.347(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.395(12) . ?
C21 C26 1.412(9) . ?
C22 C23 1.380(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.408(10) . ?
C27 C32 1.411(10) . ?
C28 C29 1.391(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.375(11) . ?
C33 C34 1.408(10) . ?
C34 C35 1.406(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.351(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(10) . ?
C37 H37 0.9500 . ?
C38 H38 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
C39 Ru1 N3 93.7(2) . . ?
C39 Ru1 N5 89.4(3) . . ?
N3 Ru1 N5 88.5(2) . . ?
C39 Ru1 N1 85.8(3) . . ?
N3 Ru1 N1 88.6(2) . . ?
N5 Ru1 N1 174.2(2) . . ?
C39 Ru1 Cl1 92.70(19) . . ?
N3 Ru1 Cl1 173.61(16) . . ?
N5 Ru1 Cl1 91.13(14) . . ?
N1 Ru1 Cl1 92.31(15) . . ?
C39 Ru1 P1 176.17(18) . . ?
N3 Ru1 P1 89.54(16) . . ?
N5 Ru1 P1 92.72(16) . . ?
N1 Ru1 P1 92.22(16) . . ?
Cl1 Ru1 P1 84.10(6) . . ?
C27 P1 C21 104.5(3) . . ?
C27 P1 C33 101.0(3) . . ?
C21 P1 C33 102.6(3) . . ?
C27 P1 Ru1 115.0(2) . . ?
C21 P1 Ru1 114.5(3) . . ?
C33 P1 Ru1 117.3(2) . . ?
C3 O1 C19 116.8(6) . . ?
C16 O2 C20 117.4(6) . . ?
C5 N1 C1 115.8(6) . . ?
C5 N1 Ru1 125.1(4) . . ?
C1 N1 Ru1 118.5(5) . . ?
C6 N2 C5 126.1(6) . . ?
C6 N3 C13 110.9(5) . . ?
C6 N3 Ru1 124.8(4) . . ?
C13 N3 Ru1 123.8(4) . . ?
C13 N4 C14 125.4(5) . . ?
C14 N5 C18 114.9(5) . . ?
C14 N5 Ru1 125.2(4) . . ?
C18 N5 Ru1 119.9(4) . . ?
C2 C1 N1 125.6(7) . . ?
C2 C1 H1 117.2 . . ?
N1 C1 H1 117.2 . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
O1 C3 C2 123.7(6) . . ?
O1 C3 C4 118.8(7) . . ?
C2 C3 C4 117.4(6) . . ?
C5 C4 C3 121.7(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
N1 C5 C4 121.2(6) . . ?
N1 C5 N2 124.3(6) . . ?
C4 C5 N2 114.5(6) . . ?
N2 C6 N3 130.4(5) . . ?
N2 C6 C7 121.9(6) . . ?
N3 C6 C7 107.7(5) . . ?
C12 C7 C8 121.9(5) . . ?
C12 C7 C6 107.2(5) . . ?
C8 C7 C6 130.8(6) . . ?
C7 C8 C9 116.8(6) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.9(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 116.7(6) . . ?
C10 C11 H11 121.6 . . ?
C12 C11 H11 121.6 . . ?
C7 C12 C11 121.8(6) . . ?
C7 C12 C13 107.5(5) . . ?
C11 C12 C13 130.6(6) . . ?
N4 C13 N3 131.2(6) . . ?
N4 C13 C12 122.1(5) . . ?
N3 C13 C12 106.6(5) . . ?
N5 C14 C15 121.7(6) . . ?
N5 C14 N4 125.0(6) . . ?
C15 C14 N4 113.3(5) . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O2 C16 C15 125.8(6) . . ?
O2 C16 C17 117.6(6) . . ?
C15 C16 C17 116.6(6) . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 N5 125.8(6) . . ?
C17 C18 H18 117.1 . . ?
N5 C18 H18 117.1 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.6(7) . . ?
C22 C21 P1 122.8(5) . . ?
C26 C21 P1 119.1(6) . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.6(7) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 117.6(7) . . ?
C28 C27 P1 124.1(6) . . ?
C32 C27 P1 117.9(5) . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.3(8) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 120.3(8) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.9(7) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
C38 C33 C34 119.1(6) . . ?
C38 C33 P1 122.7(5) . . ?
C34 C33 P1 118.2(6) . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 120.5(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C33 C38 C37 120.8(7) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
O3 C39 Ru1 176.5(6) . . ?

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
C39 Ru1 P1 C27 109(3) . . . . ?
N3 Ru1 P1 C27 -103.4(3) . . . . ?
N5 Ru1 P1 C27 -14.9(3) . . . . ?
N1 Ru1 P1 C27 168.0(3) . . . . ?
Cl1 Ru1 P1 C27 75.9(2) . . . . ?
C39 Ru1 P1 C21 -130(3) . . . . ?
N3 Ru1 P1 C21 17.7(3) . . . . ?
N5 Ru1 P1 C21 106.2(3) . . . . ?
N1 Ru1 P1 C21 -70.9(3) . . . . ?
Cl1 Ru1 P1 C21 -163.0(3) . . . . ?
C39 Ru1 P1 C33 -9(3) . . . . ?
N3 Ru1 P1 C33 138.1(3) . . . . ?
N5 Ru1 P1 C33 -133.4(3) . . . . ?
N1 Ru1 P1 C33 49.5(3) . . . . ?
Cl1 Ru1 P1 C33 -42.6(3) . . . . ?
C39 Ru1 N1 C5 -91.6(6) . . . . ?
N3 Ru1 N1 C5 2.2(5) . . . . ?
N5 Ru1 N1 C5 -57(2) . . . . ?
Cl1 Ru1 N1 C5 175.9(5) . . . . ?
P1 Ru1 N1 C5 91.7(5) . . . . ?
C39 Ru1 N1 C1 78.8(5) . . . . ?
N3 Ru1 N1 C1 172.6(5) . . . . ?
N5 Ru1 N1 C1 112.9(18) . . . . ?
Cl1 Ru1 N1 C1 -13.8(5) . . . . ?
P1 Ru1 N1 C1 -97.9(5) . . . . ?
C39 Ru1 N3 C6 90.4(6) . . . . ?
N5 Ru1 N3 C6 179.7(5) . . . . ?
N1 Ru1 N3 C6 4.7(5) . . . . ?
Cl1 Ru1 N3 C6 -93.5(14) . . . . ?
P1 Ru1 N3 C6 -87.6(5) . . . . ?
C39 Ru1 N3 C13 -98.4(5) . . . . ?
N5 Ru1 N3 C13 -9.1(5) . . . . ?
N1 Ru1 N3 C13 175.9(5) . . . . ?
Cl1 Ru1 N3 C13 77.7(15) . . . . ?
P1 Ru1 N3 C13 83.7(5) . . . . ?
C39 Ru1 N5 C14 101.4(6) . . . . ?
N3 Ru1 N5 C14 7.7(5) . . . . ?
N1 Ru1 N5 C14 67(2) . . . . ?
Cl1 Ru1 N5 C14 -165.9(5) . . . . ?
P1 Ru1 N5 C14 -81.7(5) . . . . ?
C39 Ru1 N5 C18 -74.2(5) . . . . ?
N3 Ru1 N5 C18 -167.9(5) . . . . ?
N1 Ru1 N5 C18 -108.2(18) . . . . ?
Cl1 Ru1 N5 C18 18.5(5) . . . . ?
P1 Ru1 N5 C18 102.7(5) . . . . ?
C5 N1 C1 C2 -2.1(11) . . . . ?
Ru1 N1 C1 C2 -173.4(6) . . . . ?
N1 C1 C2 C3 -0.9(12) . . . . ?
C19 O1 C3 C2 5.5(11) . . . . ?
C19 O1 C3 C4 -178.6(8) . . . . ?
C1 C2 C3 O1 178.9(7) . . . . ?
C1 C2 C3 C4 2.9(11) . . . . ?
O1 C3 C4 C5 -178.2(7) . . . . ?
C2 C3 C4 C5 -2.0(11) . . . . ?
C1 N1 C5 C4 3.0(10) . . . . ?
Ru1 N1 C5 C4 173.6(5) . . . . ?
C1 N1 C5 N2 -178.5(6) . . . . ?
Ru1 N1 C5 N2 -7.9(9) . . . . ?
C3 C4 C5 N1 -1.1(11) . . . . ?
C3 C4 C5 N2 -179.7(7) . . . . ?
C6 N2 C5 N1 7.1(11) . . . . ?
C6 N2 C5 C4 -174.4(7) . . . . ?
C5 N2 C6 N3 1.3(12) . . . . ?
C5 N2 C6 C7 -179.1(6) . . . . ?
C13 N3 C6 N2 -179.6(7) . . . . ?
Ru1 N3 C6 N2 -7.4(10) . . . . ?
C13 N3 C6 C7 0.7(8) . . . . ?
Ru1 N3 C6 C7 172.9(4) . . . . ?
N2 C6 C7 C12 179.3(6) . . . . ?
N3 C6 C7 C12 -1.0(7) . . . . ?
N2 C6 C7 C8 2.3(12) . . . . ?
N3 C6 C7 C8 -178.0(7) . . . . ?
C12 C7 C8 C9 -1.1(10) . . . . ?
C6 C7 C8 C9 175.6(7) . . . . ?
C7 C8 C9 C10 0.5(11) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C8 C7 C12 C11 0.9(11) . . . . ?
C6 C7 C12 C11 -176.5(6) . . . . ?
C8 C7 C12 C13 178.2(6) . . . . ?
C6 C7 C12 C13 0.9(7) . . . . ?
C10 C11 C12 C7 -0.1(10) . . . . ?
C10 C11 C12 C13 -176.7(7) . . . . ?
C14 N4 C13 N3 4.1(12) . . . . ?
C14 N4 C13 C12 -178.1(6) . . . . ?
C6 N3 C13 N4 177.8(7) . . . . ?
Ru1 N3 C13 N4 5.5(11) . . . . ?
C6 N3 C13 C12 -0.2(7) . . . . ?
Ru1 N3 C13 C12 -172.5(4) . . . . ?
C7 C12 C13 N4 -178.7(6) . . . . ?
C11 C12 C13 N4 -1.7(12) . . . . ?
C7 C12 C13 N3 -0.4(7) . . . . ?
C11 C12 C13 N3 176.6(7) . . . . ?
C18 N5 C14 C15 -5.8(9) . . . . ?
Ru1 N5 C14 C15 178.4(5) . . . . ?
C18 N5 C14 N4 173.7(6) . . . . ?
Ru1 N5 C14 N4 -2.1(9) . . . . ?
C13 N4 C14 N5 -5.8(11) . . . . ?
C13 N4 C14 C15 173.7(7) . . . . ?
N5 C14 C15 C16 2.3(11) . . . . ?
N4 C14 C15 C16 -177.2(6) . . . . ?
C20 O2 C16 C15 4.2(10) . . . . ?
C20 O2 C16 C17 -175.9(7) . . . . ?
C14 C15 C16 O2 -177.7(7) . . . . ?
C14 C15 C16 C17 2.5(10) . . . . ?
O2 C16 C17 C18 176.7(7) . . . . ?
C15 C16 C17 C18 -3.4(10) . . . . ?
C16 C17 C18 N5 -0.3(11) . . . . ?
C14 N5 C18 C17 4.9(10) . . . . ?
Ru1 N5 C18 C17 -179.0(6) . . . . ?
C27 P1 C21 C22 -129.1(7) . . . . ?
C33 P1 C21 C22 -24.0(8) . . . . ?
Ru1 P1 C21 C22 104.2(7) . . . . ?
C27 P1 C21 C26 59.4(7) . . . . ?
C33 P1 C21 C26 164.5(6) . . . . ?
Ru1 P1 C21 C26 -67.3(6) . . . . ?
C26 C21 C22 C23 -0.1(13) . . . . ?
P1 C21 C22 C23 -171.6(7) . . . . ?
C21 C22 C23 C24 1.5(15) . . . . ?
C22 C23 C24 C25 -2.5(14) . . . . ?
C23 C24 C25 C26 2.1(12) . . . . ?
C24 C25 C26 C21 -0.6(12) . . . . ?
C22 C21 C26 C25 -0.4(12) . . . . ?
P1 C21 C26 C25 171.5(6) . . . . ?
C21 P1 C27 C28 16.3(7) . . . . ?
C33 P1 C27 C28 -90.0(6) . . . . ?
Ru1 P1 C27 C28 142.8(5) . . . . ?
C21 P1 C27 C32 -171.3(5) . . . . ?
C33 P1 C27 C32 82.4(6) . . . . ?
Ru1 P1 C27 C32 -44.9(6) . . . . ?
C32 C27 C28 C29 3.0(10) . . . . ?
P1 C27 C28 C29 175.4(5) . . . . ?
C27 C28 C29 C30 -2.0(11) . . . . ?
C28 C29 C30 C31 0.0(11) . . . . ?
C29 C30 C31 C32 0.9(11) . . . . ?
C30 C31 C32 C27 0.3(11) . . . . ?
C28 C27 C32 C31 -2.2(10) . . . . ?
P1 C27 C32 C31 -175.1(6) . . . . ?
C27 P1 C33 C38 7.2(7) . . . . ?
C21 P1 C33 C38 -100.5(6) . . . . ?
Ru1 P1 C33 C38 133.0(5) . . . . ?
C27 P1 C33 C34 -173.1(6) . . . . ?
C21 P1 C33 C34 79.2(6) . . . . ?
Ru1 P1 C33 C34 -47.3(6) . . . . ?
C38 C33 C34 C35 0.3(11) . . . . ?
P1 C33 C34 C35 -179.4(6) . . . . ?
C33 C34 C35 C36 -0.8(12) . . . . ?
C34 C35 C36 C37 1.5(13) . . . . ?
C35 C36 C37 C38 -1.7(12) . . . . ?
C34 C33 C38 C37 -0.5(11) . . . . ?
P1 C33 C38 C37 179.2(6) . . . . ?
C36 C37 C38 C33 1.2(11) . . . . ?
N3 Ru1 C39 O3 -92(10) . . . . ?
N5 Ru1 C39 O3 180(100) . . . . ?
N1 Ru1 C39 O3 -4(10) . . . . ?
Cl1 Ru1 C39 O3 89(10) . . . . ?
P1 Ru1 C39 O3 55(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        69.52
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.099
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.155
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
