# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_yxy40_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1480593'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Ru(PDP)Cl(cod)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cl N3 Ru'
_chemical_formula_sum            'C22 H22 Cl N3 Ru'
_chemical_formula_weight         464.95

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'
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'

_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                   13.7766(4)
_cell_length_b                   8.1417(3)
_cell_length_c                   16.7532(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.071(2)
_cell_angle_gamma                90.00
_cell_volume                     1822.74(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5285
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16332
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.41
_reflns_number_total             4020
_reflns_number_gt                3014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0305P)²+0.5375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4020
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.236618(14) 0.16983(3) 0.069683(13) 0.01154(8) Uani 1 1 d . . .
Cl1 Cl 0.18796(5) -0.03341(10) -0.03842(4) 0.02132(18) Uani 1 1 d . . .
N1 N 0.36031(15) 0.0569(3) 0.12606(13) 0.0124(5) Uani 1 1 d . . .
N2 N 0.19187(15) -0.0126(3) 0.14952(13) 0.0138(5) Uani 1 1 d . . .
N3 N 0.34886(16) 0.2444(3) 0.00588(14) 0.0142(5) Uani 1 1 d . . .
C1 C 0.3354(2) 0.3248(4) -0.06569(16) 0.0164(6) Uani 1 1 d . . .
H1A H 0.2704 0.3523 -0.0935 0.020 Uiso 1 1 calc R . .
C2 C 0.4126(2) 0.3691(4) -0.10032(18) 0.0217(7) Uani 1 1 d . . .
H2A H 0.3999 0.4277 -0.1494 0.026 Uiso 1 1 calc R . .
C3 C 0.5092(2) 0.3251(4) -0.06101(18) 0.0217(7) Uani 1 1 d . . .
H3A H 0.5625 0.3564 -0.0827 0.026 Uiso 1 1 calc R . .
C4 C 0.5261(2) 0.2350(4) 0.01022(18) 0.0176(7) Uani 1 1 d . . .
H4A H 0.5906 0.2020 0.0364 0.021 Uiso 1 1 calc R . .
C5 C 0.44549(19) 0.1933(4) 0.04308(16) 0.0143(6) Uani 1 1 d . . .
C6 C 0.45129(19) 0.0897(4) 0.11354(17) 0.0132(6) Uani 1 1 d . . .
C7 C 0.52208(19) 0.0002(4) 0.17276(17) 0.0172(6) Uani 1 1 d . . .
H7A H 0.5910 -0.0005 0.1789 0.021 Uiso 1 1 calc R . .
C8 C 0.4693(2) -0.0868(4) 0.22016(17) 0.0165(6) Uani 1 1 d . . .
H8A H 0.4962 -0.1571 0.2637 0.020 Uiso 1 1 calc R . .
C9 C 0.36722(19) -0.0476(4) 0.18932(16) 0.0145(6) Uani 1 1 d . . .
C10 C 0.27081(19) -0.0876(4) 0.20372(16) 0.0135(6) Uani 1 1 d . . .
C11 C 0.2555(2) -0.1903(4) 0.26585(17) 0.0185(7) Uani 1 1 d . . .
H11A H 0.3099 -0.2348 0.3037 0.022 Uiso 1 1 calc R . .
C12 C 0.1597(2) -0.2259(4) 0.27126(19) 0.0229(7) Uani 1 1 d . . .
H12A H 0.1488 -0.2919 0.3135 0.028 Uiso 1 1 calc R . .
C13 C 0.0798(2) -0.1617(4) 0.21271(19) 0.0234(7) Uani 1 1 d . . .
H13A H 0.0144 -0.1893 0.2131 0.028 Uiso 1 1 calc R . .
C14 C 0.0988(2) -0.0565(4) 0.15403(18) 0.0179(7) Uani 1 1 d . . .
H14A H 0.0446 -0.0133 0.1154 0.021 Uiso 1 1 calc R . .
C21 C 0.24826(19) 0.3052(4) 0.18452(16) 0.0157(6) Uani 1 1 d . . .
H21A H 0.2994 0.2628 0.2313 0.019 Uiso 1 1 calc R . .
C22 C 0.28516(19) 0.4043(4) 0.13230(16) 0.0143(6) Uani 1 1 d . . .
H22A H 0.3580 0.4180 0.1485 0.017 Uiso 1 1 calc R . .
C23 C 0.1650(2) 0.5194(4) 0.00399(18) 0.0193(7) Uani 1 1 d . . .
H23A H 0.1072 0.5915 -0.0070 0.023 Uiso 1 1 calc R . .
H23B H 0.2035 0.5440 -0.0359 0.023 Uiso 1 1 calc R . .
C24 C 0.12994(19) 0.3448(4) -0.00696(17) 0.0170(7) Uani 1 1 d . . .
H24A H 0.1060 0.3112 -0.0646 0.020 Uiso 1 1 calc R . .
C25 C 0.08309(19) 0.2638(4) 0.04707(18) 0.0172(7) Uani 1 1 d . . .
H25A H 0.0320 0.1847 0.0201 0.021 Uiso 1 1 calc R . .
C26 C 0.06147(19) 0.3450(4) 0.12267(18) 0.0196(7) Uani 1 1 d . . .
H26A H 0.0008 0.2977 0.1324 0.024 Uiso 1 1 calc R . .
H26B H 0.0491 0.4610 0.1112 0.024 Uiso 1 1 calc R . .
C27 C 0.14596(19) 0.3276(4) 0.20185(18) 0.0192(7) Uani 1 1 d . . .
H27A H 0.1470 0.4248 0.2355 0.023 Uiso 1 1 calc R . .
H27B H 0.1318 0.2339 0.2330 0.023 Uiso 1 1 calc R . .
C31 C 0.22948(19) 0.5550(4) 0.09061(17) 0.0179(7) Uani 1 1 d . . .
H31A H 0.2777 0.6398 0.0871 0.022 Uiso 1 1 calc R . .
H31B H 0.1869 0.5970 0.1243 0.022 Uiso 1 1 calc R . .


_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 1.964(2) . ?
Ru1 N3 2.169(2) . ?
Ru1 N2 2.185(2) . ?
Ru1 C21 2.189(3) . ?
Ru1 C25 2.194(3) . ?
Ru1 C22 2.202(3) . ?
Ru1 C24 2.218(3) . ?
Ru1 Cl1 2.4243(7) . ?
N1 C9 1.344(3) . ?
N1 C6 1.347(3) . ?
N2 C14 1.351(3) . ?
N2 C10 1.379(3) . ?
N3 C1 1.339(4) . ?
N3 C5 1.389(3) . ?
C1 C2 1.378(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.437(4) . ?
C6 C7 1.413(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.412(3) . ?
C9 C10 1.444(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.375(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.376(4) . ?
C21 C22 1.375(4) . ?
C21 C27 1.518(4) . ?
C22 C31 1.524(4) . ?
C23 C24 1.498(4) . ?
C23 C31 1.534(4) . ?
C24 C25 1.398(4) . ?
C25 C26 1.521(4) . ?
C26 C27 1.544(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 74.27(9) . . ?
N1 Ru1 N2 74.25(9) . . ?
N3 Ru1 N2 146.38(9) . . ?
N1 Ru1 C21 86.75(10) . . ?
N3 Ru1 C21 112.55(10) . . ?
N2 Ru1 C21 77.02(10) . . ?
N1 Ru1 C25 158.99(10) . . ?
N3 Ru1 C25 126.17(10) . . ?
N2 Ru1 C25 86.51(10) . . ?
C21 Ru1 C25 80.67(10) . . ?
N1 Ru1 C22 92.82(10) . . ?
N3 Ru1 C22 79.74(10) . . ?
N2 Ru1 C22 113.31(10) . . ?
C21 Ru1 C22 36.51(10) . . ?
C25 Ru1 C22 87.04(11) . . ?
N1 Ru1 C24 162.58(10) . . ?
N3 Ru1 C24 89.22(10) . . ?
N2 Ru1 C24 123.02(9) . . ?
C21 Ru1 C24 94.71(11) . . ?
C25 Ru1 C24 36.95(11) . . ?
C22 Ru1 C24 78.50(10) . . ?
N1 Ru1 Cl1 95.15(7) . . ?
N3 Ru1 Cl1 85.62(6) . . ?
N2 Ru1 Cl1 85.72(6) . . ?
C21 Ru1 Cl1 161.45(8) . . ?
C25 Ru1 Cl1 91.67(8) . . ?
C22 Ru1 Cl1 160.77(8) . . ?
C24 Ru1 Cl1 88.97(8) . . ?
C9 N1 C6 111.0(2) . . ?
C9 N1 Ru1 124.20(18) . . ?
C6 N1 Ru1 124.33(19) . . ?
C14 N2 C10 117.0(2) . . ?
C14 N2 Ru1 128.82(19) . . ?
C10 N2 Ru1 114.18(17) . . ?
C1 N3 C5 117.2(2) . . ?
C1 N3 Ru1 128.14(18) . . ?
C5 N3 Ru1 114.53(18) . . ?
N3 C1 C2 123.5(3) . . ?
C1 C2 C3 119.0(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 119.4(3) . . ?
N3 C5 C4 121.2(3) . . ?
N3 C5 C6 113.6(2) . . ?
C4 C5 C6 125.2(2) . . ?
N1 C6 C7 107.4(2) . . ?
N1 C6 C5 112.1(2) . . ?
C7 C6 C5 140.4(3) . . ?
C8 C7 C6 107.2(2) . . ?
C7 C8 C9 106.7(2) . . ?
N1 C9 C8 107.7(2) . . ?
N1 C9 C10 112.5(2) . . ?
C8 C9 C10 139.7(3) . . ?
N2 C10 C11 121.4(2) . . ?
N2 C10 C9 113.6(2) . . ?
C11 C10 C9 125.0(2) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 C13 118.9(3) . . ?
C14 C13 C12 118.9(3) . . ?
N2 C14 C13 123.5(3) . . ?
C22 C21 C27 123.7(3) . . ?
C22 C21 Ru1 72.29(17) . . ?
C27 C21 Ru1 110.83(18) . . ?
C21 C22 C31 122.8(2) . . ?
C21 C22 Ru1 71.21(17) . . ?
C31 C22 Ru1 114.78(17) . . ?
C24 C23 C31 113.0(2) . . ?
C25 C24 C23 123.7(3) . . ?
C25 C24 Ru1 70.57(16) . . ?
C23 C24 Ru1 112.95(17) . . ?
C24 C25 C26 123.3(3) . . ?
C24 C25 Ru1 72.48(15) . . ?
C26 C25 Ru1 112.56(17) . . ?
C25 C26 C27 114.6(2) . . ?
C21 C27 C26 112.8(2) . . ?
C22 C31 C23 113.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.150
_solvent_exptl_crystal_recrystallization_method ????
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1483072'
_audit_update_record             
;
2016-08-05 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        '[(PDP)Ru(COD)(NO3)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 N4 O3 Ru'
_chemical_formula_weight         491.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.181(2)
_cell_length_b                   9.1454(15)
_cell_length_c                   13.653(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.043(6)
_cell_angle_gamma                90
_cell_volume                     1975.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3503
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.17

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10716
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4476
_reflns_number_gt                3401
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0574P)²] 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         4476
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.25763(2) 0.72147(3) 0.42468(2) 0.02947(11) Uani 1 1 d . . . . .
N1 N 0.13447(19) 0.7332(3) 0.4660(2) 0.0350(6) Uani 1 1 d . . . . .
N2 N 0.18822(17) 0.5724(3) 0.3424(2) 0.0315(6) Uani 1 1 d . . . . .
N3 N 0.34547(18) 0.5851(3) 0.3633(2) 0.0380(7) Uani 1 1 d . . . . .
N4 N 0.2758(2) 0.4590(4) 0.5619(3) 0.0498(8) Uani 1 1 d . . . . .
O1 O 0.29898(17) 0.5927(3) 0.55517(18) 0.0479(7) Uani 1 1 d . . . . .
O2 O 0.2078(3) 0.4286(6) 0.5660(4) 0.1224(18) Uani 1 1 d . . . . .
O3 O 0.3314(3) 0.3681(5) 0.5699(5) 0.1252(18) Uani 1 1 d . . . . .
C1 C 0.4302(2) 0.5817(5) 0.3881(3) 0.0514(10) Uani 1 1 d . . . . .
H1A H 0.4577 0.6493 0.4346 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4785(3) 0.4834(6) 0.3481(4) 0.0652(13) Uani 1 1 d . . . . .
H2A H 0.5372 0.4857 0.3669 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4396(3) 0.3830(6) 0.2809(4) 0.0687(14) Uani 1 1 d . . . . .
H3A H 0.4718 0.3169 0.2530 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3535(3) 0.3786(5) 0.2541(3) 0.0525(10) Uani 1 1 d . . . . .
H4A H 0.3265 0.3101 0.2079 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3065(2) 0.4796(4) 0.2977(3) 0.0390(8) Uani 1 1 d . . . . .
C6 C 0.2159(2) 0.4761(4) 0.2837(3) 0.0380(8) Uani 1 1 d . . . . .
C7 C 0.1481(3) 0.3896(4) 0.2368(3) 0.0458(9) Uani 1 1 d . . . . .
H7A H 0.1495 0.3140 0.1917 0.055 Uiso 1 1 calc R U . . .
C8 C 0.0780(2) 0.4391(4) 0.2711(3) 0.0465(9) Uani 1 1 d . . . . .
H8A H 0.0233 0.4025 0.2531 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1048(2) 0.5539(4) 0.3376(3) 0.0369(7) Uani 1 1 d . . . . .
C10 C 0.0739(2) 0.6451(4) 0.4088(3) 0.0372(7) Uani 1 1 d . . . . .
C11 C -0.0076(2) 0.6420(4) 0.4257(3) 0.0448(9) Uani 1 1 d . . . . .
H11A H -0.0487 0.5850 0.3853 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0279(3) 0.7234(5) 0.5025(4) 0.0528(10) Uani 1 1 d . . . . .
H12A H -0.0825 0.7222 0.5142 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0331(3) 0.8052(5) 0.5605(3) 0.0533(10) Uani 1 1 d . . . . .
H13A H 0.0209 0.8588 0.6136 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1130(3) 0.8091(5) 0.5411(3) 0.0481(9) Uani 1 1 d . . . . .
H14A H 0.1538 0.8666 0.5815 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1953(3) 0.8906(4) 0.3242(3) 0.0468(9) Uani 1 1 d . . . . .
H21A H 0.1428 0.8575 0.2804 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2666(2) 0.8476(4) 0.2919(3) 0.0440(9) Uani 1 1 d . . . . .
H22A H 0.2546 0.7906 0.2298 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3460(3) 0.9376(7) 0.3050(3) 0.0788(17) Uani 1 1 d . . . . .
H23A H 0.3803 0.8987 0.2606 0.095 Uiso 1 1 calc R U . . .
H23B H 0.3303 1.0366 0.2833 0.095 Uiso 1 1 calc R U . . .
C24 C 0.4000(3) 0.9448(5) 0.4090(3) 0.0582(11) Uani 1 1 d . . . . .
H24A H 0.4083 1.0467 0.4282 0.070 Uiso 1 1 calc R U . . .
H24B H 0.4551 0.9040 0.4074 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3649(2) 0.8655(4) 0.4886(3) 0.0454(9) Uani 1 1 d . . . . .
H25A H 0.4077 0.8202 0.5413 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2936(3) 0.9147(4) 0.5203(3) 0.0481(9) Uani 1 1 d . . . . .
H26A H 0.2950 0.8977 0.5915 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2453(3) 1.0501(5) 0.4783(4) 0.0713(14) Uani 1 1 d . . . . .
H27A H 0.2131 1.0844 0.5264 0.086 Uiso 1 1 calc R U . . .
H27B H 0.2855 1.1259 0.4714 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1854(4) 1.0298(5) 0.3784(4) 0.0799(16) Uani 1 1 d . . . . .
H28A H 0.1280 1.0344 0.3889 0.096 Uiso 1 1 calc R U . . .
H28B H 0.1928 1.1112 0.3355 0.096 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 N2 1.963(3) . ?
Ru1 O1 2.124(2) . ?
Ru1 C21 2.171(4) . ?
Ru1 C22 2.179(3) . ?
Ru1 N1 2.184(3) . ?
Ru1 N3 2.185(3) . ?
Ru1 C26 2.202(4) . ?
Ru1 C25 2.208(3) . ?
N1 C14 1.343(5) . ?
N1 C10 1.379(5) . ?
N2 C6 1.331(4) . ?
N2 C9 1.348(4) . ?
N3 C1 1.343(5) . ?
N3 C5 1.376(5) . ?
N4 O2 1.147(5) . ?
N4 O3 1.213(5) . ?
N4 O1 1.287(4) . ?
C1 C2 1.377(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.356(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.406(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.439(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.389(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.396(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.448(5) . ?
C10 C11 1.385(5) . ?
C11 C12 1.379(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.355(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C21 C22 1.375(5) . ?
C21 C28 1.498(6) . ?
C21 H21A 0.9800 . ?
C22 C23 1.506(6) . ?
C22 H22A 0.9800 . ?
C23 C24 1.505(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.514(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.387(5) . ?
C25 H25A 0.9800 . ?
C26 C27 1.512(6) . ?
C26 H26A 0.9800 . ?
C27 C28 1.511(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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 O1 97.89(11) . . ?
N2 Ru1 C21 89.91(14) . . ?
O1 Ru1 C21 161.53(12) . . ?
N2 Ru1 C22 91.20(13) . . ?
O1 Ru1 C22 158.06(13) . . ?
C21 Ru1 C22 36.85(14) . . ?
N2 Ru1 N1 74.81(11) . . ?
O1 Ru1 N1 87.43(10) . . ?
C21 Ru1 N1 78.45(13) . . ?
C22 Ru1 N1 114.29(13) . . ?
N2 Ru1 N3 74.02(11) . . ?
O1 Ru1 N3 83.61(11) . . ?
C21 Ru1 N3 114.71(12) . . ?
C22 Ru1 N3 79.74(13) . . ?
N1 Ru1 N3 145.96(11) . . ?
N2 Ru1 C26 160.96(14) . . ?
O1 Ru1 C26 87.13(13) . . ?
C21 Ru1 C26 80.39(17) . . ?
C22 Ru1 C26 90.74(15) . . ?
N1 Ru1 C26 87.15(13) . . ?
N3 Ru1 C26 124.92(13) . . ?
N2 Ru1 C25 161.62(13) . . ?
O1 Ru1 C25 85.14(12) . . ?
C21 Ru1 C25 92.73(16) . . ?
C22 Ru1 C25 80.22(14) . . ?
N1 Ru1 C25 123.53(13) . . ?
N3 Ru1 C25 88.39(13) . . ?
C26 Ru1 C25 36.67(14) . . ?
C14 N1 C10 117.9(3) . . ?
C14 N1 Ru1 128.2(3) . . ?
C10 N1 Ru1 113.9(2) . . ?
C6 N2 C9 110.3(3) . . ?
C6 N2 Ru1 125.5(2) . . ?
C9 N2 Ru1 124.3(2) . . ?
C1 N3 C5 116.9(3) . . ?
C1 N3 Ru1 128.9(3) . . ?
C5 N3 Ru1 113.8(2) . . ?
O2 N4 O3 122.0(4) . . ?
O2 N4 O1 122.1(4) . . ?
O3 N4 O1 115.8(4) . . ?
N4 O1 Ru1 122.7(2) . . ?
N3 C1 C2 123.3(4) . . ?
N3 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N3 C5 C4 121.5(4) . . ?
N3 C5 C6 114.7(3) . . ?
C4 C5 C6 123.7(4) . . ?
N2 C6 C7 108.7(3) . . ?
N2 C6 C5 111.5(3) . . ?
C7 C6 C5 139.1(3) . . ?
C8 C7 C6 106.3(3) . . ?
C8 C7 H7A 126.9 . . ?
C6 C7 H7A 126.9 . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 C8 107.4(3) . . ?
N2 C9 C10 112.2(3) . . ?
C8 C9 C10 140.0(3) . . ?
N1 C10 C11 120.5(3) . . ?
N1 C10 C9 114.3(3) . . ?
C11 C10 C9 125.1(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
N1 C14 C13 122.5(4) . . ?
N1 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
C22 C21 C28 125.8(4) . . ?
C22 C21 Ru1 71.9(2) . . ?
C28 C21 Ru1 112.2(3) . . ?
C22 C21 H21A 113.3 . . ?
C28 C21 H21A 113.3 . . ?
Ru1 C21 H21A 113.3 . . ?
C21 C22 C23 123.9(4) . . ?
C21 C22 Ru1 71.27(19) . . ?
C23 C22 Ru1 113.2(3) . . ?
C21 C22 H22A 113.8 . . ?
C23 C22 H22A 113.8 . . ?
Ru1 C22 H22A 113.8 . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 H23A 108.1 . . ?
C22 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C25 115.2(3) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 122.0(4) . . ?
C26 C25 Ru1 71.4(2) . . ?
C24 C25 Ru1 112.6(2) . . ?
C26 C25 H25A 114.5 . . ?
C24 C25 H25A 114.5 . . ?
Ru1 C25 H25A 114.5 . . ?
C25 C26 C27 123.1(4) . . ?
C25 C26 Ru1 71.9(2) . . ?
C27 C26 Ru1 112.4(3) . . ?
C25 C26 H26A 114.1 . . ?
C27 C26 H26A 114.1 . . ?
Ru1 C26 H26A 114.1 . . ?
C28 C27 C26 115.2(4) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C21 C28 C27 115.8(4) . . ?
C21 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C21 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?

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
O2 N4 O1 Ru1 -69.5(5) . . . . ?
O3 N4 O1 Ru1 114.8(4) . . . . ?
C5 N3 C1 C2 2.9(6) . . . . ?
Ru1 N3 C1 C2 175.6(3) . . . . ?
N3 C1 C2 C3 -0.7(7) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C1 N3 C5 C4 -3.7(5) . . . . ?
Ru1 N3 C5 C4 -177.6(3) . . . . ?
C1 N3 C5 C6 172.3(3) . . . . ?
Ru1 N3 C5 C6 -1.5(4) . . . . ?
C3 C4 C5 N3 2.5(6) . . . . ?
C3 C4 C5 C6 -173.2(4) . . . . ?
C9 N2 C6 C7 0.4(4) . . . . ?
Ru1 N2 C6 C7 -179.5(2) . . . . ?
C9 N2 C6 C5 -172.0(3) . . . . ?
Ru1 N2 C6 C5 8.2(4) . . . . ?
N3 C5 C6 N2 -3.5(4) . . . . ?
C4 C5 C6 N2 172.5(3) . . . . ?
N3 C5 C6 C7 -172.4(4) . . . . ?
C4 C5 C6 C7 3.6(7) . . . . ?
N2 C6 C7 C8 -0.2(4) . . . . ?
C5 C6 C7 C8 168.9(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 N2 C9 C8 -0.3(4) . . . . ?
Ru1 N2 C9 C8 179.5(2) . . . . ?
C6 N2 C9 C10 173.4(3) . . . . ?
Ru1 N2 C9 C10 -6.8(4) . . . . ?
C7 C8 C9 N2 0.2(4) . . . . ?
C7 C8 C9 C10 -170.8(4) . . . . ?
C14 N1 C10 C11 3.4(5) . . . . ?
Ru1 N1 C10 C11 -179.4(2) . . . . ?
C14 N1 C10 C9 -172.9(3) . . . . ?
Ru1 N1 C10 C9 4.3(4) . . . . ?
N2 C9 C10 N1 0.8(4) . . . . ?
C8 C9 C10 N1 171.5(4) . . . . ?
N2 C9 C10 C11 -175.3(3) . . . . ?
C8 C9 C10 C11 -4.6(7) . . . . ?
N1 C10 C11 C12 -2.3(5) . . . . ?
C9 C10 C11 C12 173.5(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C10 N1 C14 C13 -2.0(5) . . . . ?
Ru1 N1 C14 C13 -178.8(3) . . . . ?
C12 C13 C14 N1 -0.5(6) . . . . ?
C28 C21 C22 C23 -1.2(6) . . . . ?
Ru1 C21 C22 C23 -105.8(4) . . . . ?
C28 C21 C22 Ru1 104.7(4) . . . . ?
C21 C22 C23 C24 73.9(7) . . . . ?
Ru1 C22 C23 C24 -8.5(7) . . . . ?
C22 C23 C24 C25 -2.8(8) . . . . ?
C23 C24 C25 C26 -69.1(6) . . . . ?
C23 C24 C25 Ru1 12.5(6) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
Ru1 C25 C26 C27 -105.4(4) . . . . ?
C24 C25 C26 Ru1 105.5(3) . . . . ?
C25 C26 C27 C28 79.7(5) . . . . ?
Ru1 C26 C27 C28 -2.6(5) . . . . ?
C22 C21 C28 C27 -61.1(6) . . . . ?
Ru1 C21 C28 C27 22.0(6) . . . . ?
C26 C27 C28 C21 -12.8(6) . . . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.176

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ????/???'
####################################################################### 
# 
# 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_yxy112_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1483073'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'RuPDP(COD)OTf '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 F3 N3 O3 Ru S'
_chemical_formula_sum            'C46 H44 F6 N6 O6 Ru2 S2'
_chemical_formula_weight         1157.13

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   11.2980(6)
_cell_length_b                   27.7584(14)
_cell_length_c                   15.1162(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.956(3)
_cell_angle_gamma                90.00
_cell_volume                     4483.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6164
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.73

_exptl_crystal_description       ??layer'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29573
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10072
_reflns_number_gt                6172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0535P)²+6.3301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10072
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.29966(4) 0.125845(13) 0.90834(3) 0.02930(11) Uani 1 1 d . . .
Ru2 Ru 0.19984(4) 0.134487(14) 0.34705(3) 0.03035(12) Uani 1 1 d . . .
S1 S 0.50129(13) 0.14939(5) 0.79774(10) 0.0424(3) Uani 1 1 d . . .
S2 S -0.00537(15) 0.15250(6) 0.45830(11) 0.0533(4) Uani 1 1 d . . .
O4 O 0.0402(3) 0.12344(12) 0.3963(2) 0.0406(9) Uani 1 1 d . . .
O1 O 0.4558(3) 0.11652(12) 0.8540(2) 0.0384(8) Uani 1 1 d . . .
O6 O 0.0826(4) 0.1576(2) 0.5509(3) 0.102(2) Uani 1 1 d . . .
O3 O 0.5593(5) 0.19159(14) 0.8470(3) 0.0729(14) Uani 1 1 d . . .
O2 O 0.4195(4) 0.1556(2) 0.7042(3) 0.0820(15) Uani 1 1 d . . .
O5 O -0.0735(5) 0.19418(16) 0.4138(4) 0.0971(18) Uani 1 1 d . . .
C23 C 0.6304(6) 0.1153(2) 0.7833(4) 0.0510(15) Uani 1 1 d . . .
C53 C -0.1236(7) 0.1144(3) 0.4754(5) 0.070(2) Uani 1 1 d . . .
F1 F 0.7182(3) 0.10679(16) 0.8642(3) 0.0771(12) Uani 1 1 d . . .
F2 F 0.6819(4) 0.13928(16) 0.7290(3) 0.0866(13) Uani 1 1 d . . .
F5 F -0.2151(3) 0.10637(19) 0.3961(3) 0.0906(14) Uani 1 1 d . . .
F6 F -0.1749(4) 0.13399(19) 0.5336(3) 0.1088(18) Uani 1 1 d . . .
F3 F 0.5942(4) 0.07321(15) 0.7438(3) 0.0911(14) Uani 1 1 d . . .
F4 F -0.0766(5) 0.07222(19) 0.5091(4) 0.130(2) Uani 1 1 d . . .
N2 N 0.3644(4) 0.07216(15) 0.9948(3) 0.0375(10) Uani 1 1 d . . .
N5 N 0.1446(4) 0.07914(15) 0.2635(3) 0.0391(10) Uani 1 1 d . . .
N3 N 0.4412(4) 0.15733(14) 1.0298(3) 0.0341(10) Uani 1 1 d . . .
N1 N 0.2323(4) 0.06044(15) 0.8271(3) 0.0381(10) Uani 1 1 d . . .
N6 N 0.0564(4) 0.16247(14) 0.2235(3) 0.0351(10) Uani 1 1 d . . .
N4 N 0.2723(4) 0.07135(15) 0.4325(3) 0.0402(11) Uani 1 1 d . . .
C10 C 0.4907(5) 0.1254(2) 1.1024(4) 0.0423(13) Uani 1 1 d . . .
C11 C 0.5832(5) 0.1399(2) 1.1836(4) 0.0529(16) Uani 1 1 d . . .
H11A H 0.6160 0.1181 1.2321 0.063 Uiso 1 1 calc R . .
C5 C 0.2564(5) 0.01917(19) 0.8800(4) 0.0447(14) Uani 1 1 d . . .
C6 C 0.3301(5) 0.02623(18) 0.9758(4) 0.0453(14) Uani 1 1 d . . .
C14 C 0.4883(5) 0.20250(19) 1.0406(4) 0.0428(13) Uani 1 1 d . . .
H14A H 0.4572 0.2243 0.9917 0.051 Uiso 1 1 calc R . .
C13 C 0.5802(6) 0.2180(2) 1.1202(4) 0.0558(16) Uani 1 1 d . . .
H13A H 0.6102 0.2494 1.1249 0.067 Uiso 1 1 calc R . .
C7 C 0.3883(6) -0.0006(2) 1.0574(5) 0.0634(19) Uani 1 1 d . . .
H7A H 0.3811 -0.0336 1.0649 0.076 Uiso 1 1 calc R . .
C39 C 0.0711(5) 0.08265(19) 0.1738(4) 0.0424(13) Uani 1 1 d . . .
C36 C 0.1876(5) 0.03421(19) 0.2850(5) 0.0476(15) Uani 1 1 d . . .
C40 C 0.0136(5) 0.1295(2) 0.1524(4) 0.0422(13) Uani 1 1 d . . .
C35 C 0.2567(5) 0.02917(19) 0.3826(4) 0.0460(14) Uani 1 1 d . . .
C31 C 0.3223(5) 0.0688(2) 0.5261(4) 0.0499(15) Uani 1 1 d . . .
H31A H 0.3295 0.0970 0.5606 0.060 Uiso 1 1 calc R . .
C41 C -0.0831(6) 0.1415(2) 0.0710(4) 0.0547(16) Uani 1 1 d . . .
H41A H -0.1101 0.1193 0.0225 0.066 Uiso 1 1 calc R . .
C44 C -0.0004(5) 0.2055(2) 0.2128(4) 0.0445(14) Uani 1 1 d . . .
H44A H 0.0263 0.2278 0.2613 0.053 Uiso 1 1 calc R . .
C32 C 0.3631(6) 0.0267(3) 0.5729(5) 0.0646(19) Uani 1 1 d . . .
H32A H 0.3964 0.0263 0.6378 0.078 Uiso 1 1 calc R . .
C33 C 0.3541(7) -0.0146(3) 0.5231(6) 0.074(2) Uani 1 1 d . . .
H33A H 0.3843 -0.0433 0.5537 0.089 Uiso 1 1 calc R . .
C42 C -0.1379(6) 0.1856(3) 0.0623(4) 0.0614(18) Uani 1 1 d . . .
H42A H -0.2032 0.1935 0.0085 0.074 Uiso 1 1 calc R . .
C37 C 0.1386(6) 0.0066(2) 0.2026(5) 0.0630(19) Uani 1 1 d . . .
H37A H 0.1525 -0.0260 0.1960 0.076 Uiso 1 1 calc R . .
C9 C 0.4432(5) 0.0773(2) 1.0833(4) 0.0443(14) Uani 1 1 d . . .
C8 C 0.4576(6) 0.0311(2) 1.1238(5) 0.0628(18) Uani 1 1 d . . .
H8A H 0.5057 0.0234 1.1848 0.075 Uiso 1 1 calc R . .
C20 C 0.1837(5) 0.16809(19) 0.7857(3) 0.0381(12) Uani 1 1 d . . .
H20 H 0.2119 0.1662 0.7310 0.046 Uiso 1 1 calc R . .
C49 C 0.3846(5) 0.1288(2) 0.3349(4) 0.0452(14) Uani 1 1 d . . .
H49 H 0.4019 0.0973 0.3124 0.054 Uiso 1 1 calc R . .
C19 C 0.2502(5) 0.20044(17) 0.8534(3) 0.0362(12) Uani 1 1 d . . .
H19 H 0.3172 0.2174 0.8382 0.043 Uiso 1 1 calc R . .
C15 C 0.1171(5) 0.1173(2) 0.9230(4) 0.0422(13) Uani 1 1 d . . .
H15 H 0.1041 0.0855 0.9465 0.051 Uiso 1 1 calc R . .
C46 C 0.3100(5) 0.17938(18) 0.4686(4) 0.0383(12) Uani 1 1 d . . .
H46 H 0.2819 0.1773 0.5234 0.046 Uiso 1 1 calc R . .
C50 C 0.3124(5) 0.1588(2) 0.2644(4) 0.0425(13) Uani 1 1 d . . .
H50 H 0.2888 0.1445 0.2018 0.051 Uiso 1 1 calc R . .
C16 C 0.1865(5) 0.14814(19) 0.9924(4) 0.0409(13) Uani 1 1 d . . .
H16 H 0.2127 0.1338 1.0551 0.049 Uiso 1 1 calc R . .
C52 C 0.2954(6) 0.2395(2) 0.3383(4) 0.0548(16) Uani 1 1 d . . .
H52A H 0.2363 0.2647 0.3087 0.066 Uiso 1 1 calc R . .
H52B H 0.3706 0.2550 0.3784 0.066 Uiso 1 1 calc R . .
C22 C 0.0100(6) 0.1332(3) 0.8389(5) 0.0653(19) Uani 1 1 d . . .
H22A H -0.0377 0.1049 0.8107 0.078 Uiso 1 1 calc R . .
H22B H -0.0447 0.1536 0.8604 0.078 Uiso 1 1 calc R . .
C48 C 0.4874(6) 0.1466(3) 0.4197(5) 0.0631(18) Uani 1 1 d . . .
H48A H 0.5361 0.1190 0.4505 0.076 Uiso 1 1 calc R . .
H48B H 0.5423 0.1671 0.3984 0.076 Uiso 1 1 calc R . .
C21 C 0.0447(5) 0.1600(2) 0.7641(4) 0.0556(16) Uani 1 1 d . . .
H21A H 0.0030 0.1910 0.7544 0.067 Uiso 1 1 calc R . .
H21B H 0.0134 0.1421 0.7060 0.067 Uiso 1 1 calc R . .
C17 C 0.1690(7) 0.2020(2) 0.9921(5) 0.0620(18) Uani 1 1 d . . .
H17A H 0.0844 0.2084 0.9917 0.074 Uiso 1 1 calc R . .
H17B H 0.2256 0.2147 1.0503 0.074 Uiso 1 1 calc R . .
C45 C 0.2398(5) 0.20978(17) 0.3992(4) 0.0362(12) Uani 1 1 d . . .
H45 H 0.1703 0.2255 0.4133 0.043 Uiso 1 1 calc R . .
C43 C -0.0964(6) 0.2184(2) 0.1334(4) 0.0560(16) Uani 1 1 d . . .
H43A H -0.1324 0.2488 0.1281 0.067 Uiso 1 1 calc R . .
C38 C 0.0670(6) 0.0367(2) 0.1341(5) 0.0624(19) Uani 1 1 d . . .
H38A H 0.0235 0.0282 0.0726 0.075 Uiso 1 1 calc R . .
C47 C 0.4499(5) 0.1736(2) 0.4900(5) 0.0582(17) Uani 1 1 d . . .
H47A H 0.4874 0.2054 0.4965 0.070 Uiso 1 1 calc R . .
H47B H 0.4838 0.1574 0.5498 0.070 Uiso 1 1 calc R . .
C12 C 0.6260(6) 0.1862(3) 1.1919(4) 0.0628(18) Uani 1 1 d . . .
H12A H 0.6867 0.1961 1.2468 0.075 Uiso 1 1 calc R . .
C51 C 0.3272(7) 0.2131(2) 0.2652(5) 0.0637(19) Uani 1 1 d . . .
H51A H 0.4135 0.2203 0.2713 0.076 Uiso 1 1 calc R . .
H51B H 0.2754 0.2254 0.2050 0.076 Uiso 1 1 calc R . .
C34 C 0.3010(6) -0.0140(2) 0.4284(6) 0.0650(19) Uani 1 1 d . . .
H34A H 0.2944 -0.0424 0.3943 0.078 Uiso 1 1 calc R . .
C4 C 0.2155(6) -0.0257(2) 0.8381(5) 0.0599(18) Uani 1 1 d . . .
H4A H 0.2319 -0.0537 0.8739 0.072 Uiso 1 1 calc R . .
C1 C 0.1747(5) 0.0562(2) 0.7343(4) 0.0516(15) Uani 1 1 d . . .
H1A H 0.1628 0.0838 0.6976 0.062 Uiso 1 1 calc R . .
C2 C 0.1325(6) 0.0128(3) 0.6914(5) 0.0678(19) Uani 1 1 d . . .
H2A H 0.0917 0.0113 0.6272 0.081 Uiso 1 1 calc R . .
C3 C 0.1514(7) -0.0279(3) 0.7444(6) 0.073(2) Uani 1 1 d . . .
H3A H 0.1208 -0.0573 0.7168 0.088 Uiso 1 1 calc R . .
C18 C 0.1898(6) 0.2293(2) 0.9129(4) 0.0564(17) Uani 1 1 d . . .
H18A H 0.2423 0.2570 0.9384 0.068 Uiso 1 1 calc R . .
H18B H 0.1098 0.2414 0.8728 0.068 Uiso 1 1 calc R . .


_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 1.960(4) . ?
Ru1 C15 2.158(5) . ?
Ru1 C16 2.165(5) . ?
Ru1 N1 2.186(4) . ?
Ru1 N3 2.187(4) . ?
Ru1 O1 2.190(3) . ?
Ru1 C20 2.225(5) . ?
Ru1 C19 2.234(5) . ?
Ru2 N5 1.958(4) . ?
Ru2 C50 2.159(5) . ?
Ru2 C49 2.160(5) . ?
Ru2 N4 2.173(4) . ?
Ru2 N6 2.180(4) . ?
Ru2 O4 2.185(3) . ?
Ru2 C45 2.228(5) . ?
Ru2 C46 2.235(5) . ?
S1 O2 1.427(4) . ?
S1 O3 1.428(4) . ?
S1 O1 1.451(3) . ?
S1 C23 1.811(6) . ?
S2 O5 1.431(5) . ?
S2 O6 1.437(5) . ?
S2 O4 1.452(3) . ?
S2 C53 1.786(7) . ?
C23 F3 1.315(7) . ?
C23 F1 1.322(7) . ?
C23 F2 1.329(6) . ?
C53 F6 1.318(7) . ?
C53 F4 1.319(8) . ?
C53 F5 1.323(7) . ?
N2 C6 1.337(6) . ?
N2 C9 1.353(7) . ?
N5 C36 1.340(7) . ?
N5 C39 1.344(7) . ?
N3 C14 1.351(6) . ?
N3 C10 1.379(6) . ?
N1 C1 1.345(7) . ?
N1 C5 1.373(7) . ?
N6 C44 1.342(6) . ?
N6 C40 1.373(6) . ?
N4 C31 1.344(7) . ?
N4 C35 1.372(7) . ?
C10 C11 1.387(8) . ?
C10 C9 1.434(7) . ?
C11 C12 1.364(8) . ?
C5 C4 1.406(8) . ?
C5 C6 1.430(8) . ?
C6 C7 1.407(8) . ?
C14 C13 1.378(8) . ?
C13 C12 1.364(9) . ?
C7 C8 1.373(9) . ?
C39 C38 1.404(7) . ?
C39 C40 1.444(7) . ?
C36 C37 1.412(8) . ?
C36 C35 1.435(8) . ?
C40 C41 1.394(8) . ?
C35 C34 1.393(8) . ?
C31 C32 1.367(8) . ?
C41 C42 1.359(9) . ?
C44 C43 1.378(8) . ?
C32 C33 1.355(10) . ?
C33 C34 1.360(10) . ?
C42 C43 1.368(9) . ?
C37 C38 1.371(9) . ?
C9 C8 1.408(7) . ?
C20 C19 1.385(7) . ?
C20 C21 1.513(7) . ?
C49 C50 1.388(8) . ?
C49 C48 1.507(8) . ?
C19 C18 1.523(7) . ?
C15 C16 1.384(8) . ?
C15 C22 1.508(8) . ?
C46 C45 1.379(7) . ?
C46 C47 1.515(7) . ?
C50 C51 1.517(8) . ?
C16 C17 1.508(7) . ?
C52 C51 1.465(8) . ?
C52 C45 1.516(7) . ?
C22 C21 1.508(8) . ?
C48 C47 1.470(8) . ?
C17 C18 1.499(8) . ?
C4 C3 1.367(9) . ?
C1 C2 1.378(8) . ?
C2 C3 1.362(10) . ?

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 C15 90.60(19) . . ?
N2 Ru1 C16 89.40(18) . . ?
C15 Ru1 C16 37.3(2) . . ?
N2 Ru1 N1 74.32(17) . . ?
C15 Ru1 N1 78.26(18) . . ?
C16 Ru1 N1 113.77(18) . . ?
N2 Ru1 N3 74.42(17) . . ?
C15 Ru1 N3 114.85(18) . . ?
C16 Ru1 N3 78.63(18) . . ?
N1 Ru1 N3 146.09(16) . . ?
N2 Ru1 O1 89.35(15) . . ?
C15 Ru1 O1 159.86(17) . . ?
C16 Ru1 O1 162.78(18) . . ?
N1 Ru1 O1 82.35(14) . . ?
N3 Ru1 O1 84.49(14) . . ?
N2 Ru1 C20 161.32(19) . . ?
C15 Ru1 C20 79.6(2) . . ?
C16 Ru1 C20 92.2(2) . . ?
N1 Ru1 C20 88.05(18) . . ?
N3 Ru1 C20 124.12(18) . . ?
O1 Ru1 C20 94.47(15) . . ?
N2 Ru1 C19 161.24(19) . . ?
C15 Ru1 C19 90.5(2) . . ?
C16 Ru1 C19 80.19(19) . . ?
N1 Ru1 C19 124.17(18) . . ?
N3 Ru1 C19 88.18(17) . . ?
O1 Ru1 C19 96.00(15) . . ?
C20 Ru1 C19 36.20(18) . . ?
N5 Ru2 C50 89.80(19) . . ?
N5 Ru2 C49 90.12(19) . . ?
C50 Ru2 C49 37.5(2) . . ?
N5 Ru2 N4 74.34(18) . . ?
C50 Ru2 N4 114.62(18) . . ?
C49 Ru2 N4 78.67(19) . . ?
N5 Ru2 N6 74.59(17) . . ?
C50 Ru2 N6 78.86(18) . . ?
C49 Ru2 N6 115.03(19) . . ?
N4 Ru2 N6 145.92(16) . . ?
N5 Ru2 O4 89.10(15) . . ?
C50 Ru2 O4 161.32(18) . . ?
C49 Ru2 O4 161.13(18) . . ?
N4 Ru2 O4 82.97(14) . . ?
N6 Ru2 O4 82.88(14) . . ?
N5 Ru2 C45 161.82(19) . . ?
C50 Ru2 C45 79.74(19) . . ?
C49 Ru2 C45 90.49(19) . . ?
N4 Ru2 C45 123.53(19) . . ?
N6 Ru2 C45 88.73(18) . . ?
O4 Ru2 C45 96.07(15) . . ?
N5 Ru2 C46 160.71(19) . . ?
C50 Ru2 C46 91.5(2) . . ?
C49 Ru2 C46 79.4(2) . . ?
N4 Ru2 C46 87.67(18) . . ?
N6 Ru2 C46 124.51(17) . . ?
O4 Ru2 C46 95.66(16) . . ?
C45 Ru2 C46 36.00(18) . . ?
O2 S1 O3 117.2(3) . . ?
O2 S1 O1 114.7(3) . . ?
O3 S1 O1 113.6(2) . . ?
O2 S1 C23 103.4(3) . . ?
O3 S1 C23 103.9(3) . . ?
O1 S1 C23 101.2(2) . . ?
O5 S2 O6 118.4(4) . . ?
O5 S2 O4 113.3(3) . . ?
O6 S2 O4 113.9(3) . . ?
O5 S2 C53 103.5(4) . . ?
O6 S2 C53 103.3(3) . . ?
O4 S2 C53 101.7(3) . . ?
S2 O4 Ru2 130.4(2) . . ?
S1 O1 Ru1 128.9(2) . . ?
F3 C23 F1 106.9(5) . . ?
F3 C23 F2 107.4(5) . . ?
F1 C23 F2 108.2(5) . . ?
F3 C23 S1 112.0(4) . . ?
F1 C23 S1 111.9(4) . . ?
F2 C23 S1 110.1(4) . . ?
F6 C53 F4 108.5(6) . . ?
F6 C53 F5 106.9(6) . . ?
F4 C53 F5 107.4(7) . . ?
F6 C53 S2 111.4(6) . . ?
F4 C53 S2 110.8(5) . . ?
F5 C53 S2 111.8(5) . . ?
C6 N2 C9 111.4(5) . . ?
C6 N2 Ru1 124.2(4) . . ?
C9 N2 Ru1 124.3(4) . . ?
C36 N5 C39 111.6(5) . . ?
C36 N5 Ru2 124.1(4) . . ?
C39 N5 Ru2 123.9(4) . . ?
C14 N3 C10 117.2(5) . . ?
C14 N3 Ru1 128.6(4) . . ?
C10 N3 Ru1 114.1(3) . . ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Ru1 128.3(4) . . ?
C5 N1 Ru1 113.5(4) . . ?
C44 N6 C40 117.8(5) . . ?
C44 N6 Ru2 127.9(4) . . ?
C40 N6 Ru2 114.1(3) . . ?
C31 N4 C35 117.9(5) . . ?
C31 N4 Ru2 128.1(4) . . ?
C35 N4 Ru2 113.9(4) . . ?
N3 C10 C11 120.8(5) . . ?
N3 C10 C9 114.2(5) . . ?
C11 C10 C9 124.9(5) . . ?
C12 C11 C10 119.8(6) . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 114.6(5) . . ?
C4 C5 C6 125.2(6) . . ?
N2 C6 C7 107.2(6) . . ?
N2 C6 C5 112.4(5) . . ?
C7 C6 C5 140.1(6) . . ?
N3 C14 C13 123.4(6) . . ?
C12 C13 C14 118.4(6) . . ?
C8 C7 C6 107.2(5) . . ?
N5 C39 C38 106.8(5) . . ?
N5 C39 C40 112.1(4) . . ?
C38 C39 C40 140.7(6) . . ?
N5 C36 C37 106.5(6) . . ?
N5 C36 C35 111.9(5) . . ?
C37 C36 C35 141.3(6) . . ?
N6 C40 C41 120.5(5) . . ?
N6 C40 C39 114.0(5) . . ?
C41 C40 C39 125.4(5) . . ?
N4 C35 C34 120.0(6) . . ?
N4 C35 C36 114.3(5) . . ?
C34 C35 C36 125.6(6) . . ?
N4 C31 C32 123.1(6) . . ?
C42 C41 C40 120.1(6) . . ?
N6 C44 C43 123.1(6) . . ?
C33 C32 C31 118.9(7) . . ?
C32 C33 C34 120.2(6) . . ?
C41 C42 C43 119.6(6) . . ?
C38 C37 C36 107.6(5) . . ?
N2 C9 C8 106.3(5) . . ?
N2 C9 C10 112.3(5) . . ?
C8 C9 C10 141.1(6) . . ?
C7 C8 C9 107.9(6) . . ?
C19 C20 C21 122.2(5) . . ?
C19 C20 Ru1 72.2(3) . . ?
C21 C20 Ru1 113.0(3) . . ?
C50 C49 C48 123.6(5) . . ?
C50 C49 Ru2 71.2(3) . . ?
C48 C49 Ru2 113.7(4) . . ?
C20 C19 C18 122.5(5) . . ?
C20 C19 Ru1 71.6(3) . . ?
C18 C19 Ru1 111.9(3) . . ?
C16 C15 C22 124.1(5) . . ?
C16 C15 Ru1 71.6(3) . . ?
C22 C15 Ru1 114.4(4) . . ?
C45 C46 C47 122.0(5) . . ?
C45 C46 Ru2 71.7(3) . . ?
C47 C46 Ru2 112.4(4) . . ?
C49 C50 C51 123.7(5) . . ?
C49 C50 Ru2 71.3(3) . . ?
C51 C50 Ru2 113.0(3) . . ?
C15 C16 C17 124.7(6) . . ?
C15 C16 Ru1 71.1(3) . . ?
C17 C16 Ru1 112.6(3) . . ?
C51 C52 C45 116.0(5) . . ?
C21 C22 C15 116.3(5) . . ?
C47 C48 C49 117.3(5) . . ?
C22 C21 C20 114.6(5) . . ?
C18 C17 C16 116.7(5) . . ?
C46 C45 C52 123.1(5) . . ?
C46 C45 Ru2 72.3(3) . . ?
C52 C45 Ru2 111.8(3) . . ?
C42 C43 C44 118.9(6) . . ?
C37 C38 C39 107.5(6) . . ?
C48 C47 C46 115.2(5) . . ?
C13 C12 C11 120.4(6) . . ?
C52 C51 C50 116.7(5) . . ?
C33 C34 C35 119.8(6) . . ?
C3 C4 C5 119.5(6) . . ?
N1 C1 C2 122.9(6) . . ?
C3 C2 C1 119.0(7) . . ?
C2 C3 C4 120.1(6) . . ?
C17 C18 C19 115.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1483074'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        '[RuCOD(PDPCl)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Cl3 N3 Ru'
_chemical_formula_weight         533.83

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   16.7129(5)
_cell_length_b                   7.7974(2)
_cell_length_c                   31.1102(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4054.19(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.47

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.184
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25005
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.309
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4643
_reflns_number_gt                3977
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0552P)²+9.1962P] 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         4643
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48165(2) 0.11554(3) 0.64387(2) 0.02182(10) Uani 1 1 d . . . . .
Cl2 Cl 0.41369(6) -0.10823(11) 0.68314(3) 0.0400(2) Uani 1 1 d . . . . .
N2 N 0.54602(17) -0.0472(4) 0.60989(9) 0.0267(6) Uani 1 1 d . . . . .
N1 N 0.58563(16) 0.0549(3) 0.68380(8) 0.0237(6) Uani 1 1 d . . . . .
N3 N 0.40570(17) 0.0381(4) 0.58996(9) 0.0280(6) Uani 1 1 d . . . . .
C4 C 0.7068(2) -0.1121(5) 0.68702(12) 0.0355(8) Uani 1 1 d . . . . .
H4A H 0.7418 -0.1890 0.6740 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6022(2) 0.1084(4) 0.72400(10) 0.0274(7) Uani 1 1 d . . . . .
H1A H 0.5663 0.1827 0.7373 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6162(2) -0.1121(4) 0.62277(11) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.5233(2) -0.1125(4) 0.57169(11) 0.0298(7) Uani 1 1 d . . . . .
C6 C 0.6418(2) -0.2258(4) 0.59031(11) 0.0310(7) Uani 1 1 d . . . . .
C7 C 0.5839(2) -0.2266(4) 0.55897(11) 0.0314(8) Uani 1 1 d . . . . .
C9 C 0.4428(2) -0.0656(4) 0.56013(11) 0.0299(7) Uani 1 1 d . . . . .
C10 C 0.4025(3) -0.1227(5) 0.52387(13) 0.0415(9) Uani 1 1 d . . . . .
H10A H 0.4288 -0.1905 0.5038 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6392(2) -0.0577(4) 0.66542(11) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.6689(2) 0.0596(5) 0.74647(11) 0.0319(8) Uani 1 1 d . . . . .
H2A H 0.6779 0.1018 0.7740 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2852(3) 0.0177(6) 0.54848(14) 0.0469(10) Uani 1 1 d . . . . .
H11A H 0.2314 0.0457 0.5454 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3275(2) 0.0720(5) 0.58370(13) 0.0389(9) Uani 1 1 d . . . . .
H12A H 0.3008 0.1359 0.6044 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5021(2) 0.3293(5) 0.59900(12) 0.0322(8) Uani 1 1 d . . . . .
H15A H 0.5160 0.2934 0.5697 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3864(2) 0.2944(4) 0.66455(11) 0.0312(8) Uani 1 1 d . . . . .
H13A H 0.3381 0.2379 0.6755 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4486(2) 0.3026(4) 0.69386(11) 0.0277(7) Uani 1 1 d . . . . .
H14A H 0.4365 0.2517 0.7219 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5652(2) 0.3236(4) 0.62760(11) 0.0304(7) Uani 1 1 d . . . . .
H16A H 0.6156 0.2840 0.6149 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72551(7) -0.35213(15) 0.59081(4) 0.0518(3) Uani 1 1 d . . . . .
Cl3 Cl 0.58551(8) -0.35098(16) 0.51359(4) 0.0559(3) Uani 1 1 d . . . . .
C17 C 0.7224(2) -0.0522(5) 0.72797(12) 0.0375(8) Uani 1 1 d . . . . .
H17A H 0.7681 -0.0867 0.7427 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5055(2) 0.4542(5) 0.69566(13) 0.0347(8) Uani 1 1 d . . . . .
H22A H 0.5259 0.4643 0.7247 0.042 Uiso 1 1 calc R U . . .
H22B H 0.4755 0.5578 0.6894 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5759(3) 0.4439(5) 0.66491(14) 0.0436(10) Uani 1 1 d . . . . .
H21A H 0.5863 0.5579 0.6537 0.052 Uiso 1 1 calc R U . . .
H21B H 0.6228 0.4085 0.6810 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3703(3) 0.4347(5) 0.63235(13) 0.0407(9) Uani 1 1 d . . . . .
H20A H 0.3592 0.5400 0.6478 0.049 Uiso 1 1 calc R U . . .
H20B H 0.3227 0.4051 0.6162 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4376(3) 0.4675(6) 0.60113(15) 0.0502(11) Uani 1 1 d . . . . .
H19A H 0.4629 0.5752 0.6088 0.060 Uiso 1 1 calc R U . . .
H19B H 0.4149 0.4811 0.5727 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3239(3) -0.0792(6) 0.51771(14) 0.0508(11) Uani 1 1 d . . . . .
H18A H 0.2969 -0.1145 0.4931 0.061 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 N2 1.971(3) . ?
Ru1 N1 2.188(3) . ?
Ru1 N3 2.189(3) . ?
Ru1 C16 2.199(3) . ?
Ru1 C15 2.201(3) . ?
Ru1 C14 2.203(3) . ?
Ru1 C13 2.212(3) . ?
Ru1 Cl2 2.4139(9) . ?
N2 C5 1.338(4) . ?
N2 C8 1.347(4) . ?
N1 C1 1.347(4) . ?
N1 C3 1.377(4) . ?
N3 C12 1.347(5) . ?
N3 C9 1.378(5) . ?
C4 C3 1.382(5) . ?
C4 C17 1.382(5) . ?
C1 C2 1.369(5) . ?
C5 C6 1.410(5) . ?
C5 C3 1.445(5) . ?
C8 C7 1.404(5) . ?
C8 C9 1.440(5) . ?
C6 C7 1.374(5) . ?
C6 Cl1 1.711(4) . ?
C7 Cl3 1.713(3) . ?
C9 C10 1.387(5) . ?
C10 C18 1.370(6) . ?
C2 C17 1.376(5) . ?
C11 C12 1.371(6) . ?
C11 C18 1.380(7) . ?
C15 C16 1.380(5) . ?
C15 C19 1.525(6) . ?
C13 C14 1.385(5) . ?
C13 C20 1.507(5) . ?
C14 C22 1.517(5) . ?
C16 C21 1.503(5) . ?
C22 C21 1.519(6) . ?
C20 C19 1.508(6) . ?

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 74.44(11) . . ?
N2 Ru1 N3 74.20(11) . . ?
N1 Ru1 N3 146.74(10) . . ?
N2 Ru1 C16 90.29(13) . . ?
N1 Ru1 C16 77.63(12) . . ?
N3 Ru1 C16 113.30(12) . . ?
N2 Ru1 C15 93.59(13) . . ?
N1 Ru1 C15 113.60(12) . . ?
N3 Ru1 C15 79.24(12) . . ?
C16 Ru1 C15 36.56(14) . . ?
N2 Ru1 C14 160.37(13) . . ?
N1 Ru1 C14 86.64(12) . . ?
N3 Ru1 C14 125.35(12) . . ?
C16 Ru1 C14 80.39(13) . . ?
C15 Ru1 C14 89.15(14) . . ?
N2 Ru1 C13 162.68(13) . . ?
N1 Ru1 C13 122.88(12) . . ?
N3 Ru1 C13 88.82(12) . . ?
C16 Ru1 C13 93.38(14) . . ?
C15 Ru1 C13 79.57(14) . . ?
C14 Ru1 C13 36.56(13) . . ?
N2 Ru1 Cl2 93.60(9) . . ?
N1 Ru1 Cl2 86.00(8) . . ?
N3 Ru1 Cl2 85.15(8) . . ?
C16 Ru1 Cl2 161.50(10) . . ?
C15 Ru1 Cl2 160.32(10) . . ?
C14 Ru1 Cl2 90.20(10) . . ?
C13 Ru1 Cl2 88.27(10) . . ?
C5 N2 C8 111.6(3) . . ?
C5 N2 Ru1 124.1(2) . . ?
C8 N2 Ru1 124.3(2) . . ?
C1 N1 C3 116.7(3) . . ?
C1 N1 Ru1 128.6(2) . . ?
C3 N1 Ru1 114.7(2) . . ?
C12 N3 C9 117.0(3) . . ?
C12 N3 Ru1 128.3(3) . . ?
C9 N3 Ru1 114.6(2) . . ?
C3 C4 C17 119.9(3) . . ?
N1 C1 C2 123.7(3) . . ?
N2 C5 C6 106.8(3) . . ?
N2 C5 C3 113.4(3) . . ?
C6 C5 C3 139.6(3) . . ?
N2 C8 C7 106.6(3) . . ?
N2 C8 C9 112.8(3) . . ?
C7 C8 C9 139.8(3) . . ?
C7 C6 C5 107.3(3) . . ?
C7 C6 Cl1 125.4(3) . . ?
C5 C6 Cl1 127.1(3) . . ?
C6 C7 C8 107.7(3) . . ?
C6 C7 Cl3 125.2(3) . . ?
C8 C7 Cl3 127.0(3) . . ?
N3 C9 C10 121.1(4) . . ?
N3 C9 C8 113.7(3) . . ?
C10 C9 C8 125.1(4) . . ?
C18 C10 C9 120.0(4) . . ?
N1 C3 C4 121.7(3) . . ?
N1 C3 C5 113.3(3) . . ?
C4 C3 C5 125.0(3) . . ?
C1 C2 C17 119.5(3) . . ?
C12 C11 C18 118.8(4) . . ?
N3 C12 C11 123.7(4) . . ?
C16 C15 C19 122.3(4) . . ?
C16 C15 Ru1 71.6(2) . . ?
C19 C15 Ru1 113.4(3) . . ?
C14 C13 C20 122.5(3) . . ?
C14 C13 Ru1 71.37(19) . . ?
C20 C13 Ru1 113.1(2) . . ?
C13 C14 C22 122.1(3) . . ?
C13 C14 Ru1 72.08(19) . . ?
C22 C14 Ru1 112.6(2) . . ?
C15 C16 C21 124.6(4) . . ?
C15 C16 Ru1 71.8(2) . . ?
C21 C16 Ru1 111.0(2) . . ?
C2 C17 C4 118.5(4) . . ?
C14 C22 C21 114.9(3) . . ?
C16 C21 C22 115.3(3) . . ?
C13 C20 C19 114.7(3) . . ?
C20 C19 C15 115.8(3) . . ?
C10 C18 C11 119.2(4) . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.088

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_yxy119_0m
_database_code_depnum_ccdc_archive 'CCDC 1483075'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Ru(PDP)(COD)(H2O)]BF4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 B F4 N3 O Ru'
_chemical_formula_sum            'C22 H24 B F4 N3 O Ru'
_chemical_formula_weight         534.32

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9945(2)
_cell_length_b                   11.5727(2)
_cell_length_c                   12.2086(2)
_cell_angle_alpha                98.6740(10)
_cell_angle_beta                 105.5400(10)
_cell_angle_gamma                90.7500(10)
_cell_volume                     1074.08(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.44

_exptl_crystal_description       needle
_exptl_crystal_colour            brown-orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37556
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.70
_reflns_number_total             4947
_reflns_number_gt                4413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1400P)²+4.1061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4947
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.2031
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.07883(5) 0.19549(3) 0.77354(3) 0.02965(18) Uani 1 1 d . . .
O1 O -0.0235(6) 0.3434(4) 0.8547(4) 0.0453(10) Uani 1 1 d . . .
H1B H 0.0086 0.3586 0.9186 0.054 Uiso 1 1 d R . .
H1C H -0.0410 0.3954 0.8267 0.054 Uiso 1 1 d R . .
N1 N 0.3322(6) 0.2712(4) 0.8830(4) 0.0376(10) Uani 1 1 d . . .
N2 N 0.1668(7) 0.2913(4) 0.6794(4) 0.0383(10) Uani 1 1 d . . .
N3 N -0.1424(7) 0.2133(4) 0.6271(4) 0.0399(11) Uani 1 1 d . . .
C1 C 0.4058(9) 0.2636(6) 0.9939(6) 0.0476(14) Uani 1 1 d . . .
H1A H 0.3475 0.2205 1.0321 0.057 Uiso 1 1 calc R . .
C2 C 0.5660(10) 0.3182(8) 1.0528(7) 0.061(2) Uani 1 1 d . . .
H2A H 0.6143 0.3105 1.1294 0.073 Uiso 1 1 calc R . .
C3 C 0.6541(9) 0.3831(8) 1.0001(8) 0.069(2) Uani 1 1 d . . .
H3A H 0.7626 0.4192 1.0394 0.083 Uiso 1 1 calc R . .
C4 C 0.5785(9) 0.3942(7) 0.8869(8) 0.0579(18) Uani 1 1 d . . .
H4A H 0.6357 0.4392 0.8496 0.069 Uiso 1 1 calc R . .
C5 C 0.4170(8) 0.3384(5) 0.8281(6) 0.0412(13) Uani 1 1 d . . .
C6 C 0.3225(8) 0.3489(5) 0.7123(6) 0.0420(13) Uani 1 1 d . . .
C7 C 0.3341(11) 0.4129(6) 0.6244(7) 0.0567(18) Uani 1 1 d . . .
H7A H 0.4283 0.4608 0.6241 0.068 Uiso 1 1 calc R . .
C8 C 0.1809(12) 0.3910(7) 0.5403(7) 0.0586(19) Uani 1 1 d . . .
H8A H 0.1518 0.4215 0.4718 0.070 Uiso 1 1 calc R . .
C9 C 0.0740(9) 0.3143(5) 0.5750(5) 0.0425(14) Uani 1 1 d . . .
C10 C -0.1017(10) 0.2702(6) 0.5471(5) 0.0453(15) Uani 1 1 d . . .
C11 C -0.2282(12) 0.2871(7) 0.4472(6) 0.062(2) Uani 1 1 d . . .
H11A H -0.1979 0.3225 0.3912 0.075 Uiso 1 1 calc R . .
C12 C -0.3983(13) 0.2502(9) 0.4334(8) 0.078(3) Uani 1 1 d . . .
H12A H -0.4840 0.2609 0.3677 0.094 Uiso 1 1 calc R . .
C13 C -0.4412(11) 0.1979(8) 0.5162(8) 0.069(2) Uani 1 1 d . . .
H13A H -0.5558 0.1735 0.5080 0.082 Uiso 1 1 calc R . .
C14 C -0.3113(9) 0.1821(7) 0.6120(7) 0.0554(17) Uani 1 1 d . . .
H14A H -0.3415 0.1483 0.6690 0.067 Uiso 1 1 calc R . .
C15 C 0.2471(9) 0.0584(6) 0.7380(6) 0.0460(15) Uani 1 1 d . . .
H15A H 0.3351 0.0833 0.7025 0.055 Uiso 1 1 calc R . .
C16 C 0.0843(9) 0.0315(5) 0.6605(5) 0.0423(13) Uani 1 1 d . . .
H16A H 0.0798 0.0409 0.5813 0.051 Uiso 1 1 calc R . .
C17 C -0.0412(12) -0.0647(6) 0.6689(7) 0.060(2) Uani 1 1 d . . .
H17A H -0.1163 -0.0923 0.5923 0.072 Uiso 1 1 calc R . .
H17B H 0.0258 -0.1297 0.6942 0.072 Uiso 1 1 calc R . .
C18 C -0.1544(11) -0.0313(6) 0.7485(7) 0.0555(17) Uani 1 1 d . . .
H18A H -0.1597 -0.0945 0.7916 0.067 Uiso 1 1 calc R . .
H18B H -0.2715 -0.0222 0.7026 0.067 Uiso 1 1 calc R . .
C19 C -0.0899(9) 0.0818(5) 0.8335(6) 0.0425(13) Uani 1 1 d . . .
H19A H -0.1806 0.1224 0.8619 0.051 Uiso 1 1 calc R . .
C20 C 0.0729(8) 0.0949(6) 0.9114(5) 0.0407(13) Uani 1 1 d . . .
H20A H 0.0774 0.1431 0.9855 0.049 Uiso 1 1 calc R . .
C21 C 0.1996(10) -0.0017(7) 0.9192(6) 0.0530(16) Uani 1 1 d . . .
H21A H 0.1339 -0.0765 0.8993 0.064 Uiso 1 1 calc R . .
H21B H 0.2695 0.0046 0.9984 0.064 Uiso 1 1 calc R . .
C22 C 0.3219(10) -0.0009(6) 0.8414(6) 0.0523(16) Uani 1 1 d . . .
H22A H 0.4317 0.0393 0.8860 0.063 Uiso 1 1 calc R . .
H22B H 0.3448 -0.0809 0.8150 0.063 Uiso 1 1 calc R . .
F1 F 0.0985(7) 0.4002(4) 0.0848(4) 0.0660(12) Uani 1 1 d . . .
F2 F -0.0132(10) 0.3054(7) 0.2013(8) 0.127(3) Uani 1 1 d . . .
F3 F 0.2693(8) 0.3225(7) 0.2303(6) 0.104(2) Uani 1 1 d . . .
F4 F 0.1274(13) 0.4804(5) 0.2647(5) 0.117(3) Uani 1 1 d . . .
B1 B 0.1201(11) 0.3750(7) 0.1969(7) 0.0491(17) 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 N2 1.960(5) . ?
Ru1 O1 2.131(4) . ?
Ru1 C15 2.162(6) . ?
Ru1 C16 2.180(6) . ?
Ru1 N3 2.189(5) . ?
Ru1 N1 2.192(5) . ?
Ru1 C20 2.196(6) . ?
Ru1 C19 2.204(6) . ?
O1 H1B 0.7452 . ?
O1 H1C 0.7331 . ?
N1 C1 1.341(8) . ?
N1 C5 1.378(8) . ?
N2 C6 1.335(8) . ?
N2 C9 1.359(8) . ?
N3 C14 1.349(9) . ?
N3 C10 1.362(9) . ?
C1 C2 1.380(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.438(9) . ?
C6 C7 1.414(9) . ?
C7 C8 1.363(12) . ?
C7 H7A 0.9300 . ?
C8 C9 1.409(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.421(10) . ?
C10 C11 1.402(9) . ?
C11 C12 1.379(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(10) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(10) . ?
C15 C22 1.513(9) . ?
C15 H15A 0.9800 . ?
C16 C17 1.522(10) . ?
C16 H16A 0.9800 . ?
C17 C18 1.510(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.530(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.382(9) . ?
C19 H19A 0.9800 . ?
C20 C21 1.515(9) . ?
C20 H20A 0.9800 . ?
C21 C22 1.535(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
F1 B1 1.408(9) . ?
F2 B1 1.346(11) . ?
F3 B1 1.339(9) . ?
F4 B1 1.358(10) . ?

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 O1 91.8(2) . . ?
N2 Ru1 C15 90.3(2) . . ?
O1 Ru1 C15 162.6(2) . . ?
N2 Ru1 C16 93.9(2) . . ?
O1 Ru1 C16 159.4(2) . . ?
C15 Ru1 C16 37.3(3) . . ?
N2 Ru1 N3 73.9(2) . . ?
O1 Ru1 N3 82.88(18) . . ?
C15 Ru1 N3 114.3(2) . . ?
C16 Ru1 N3 79.7(2) . . ?
N2 Ru1 N1 74.8(2) . . ?
O1 Ru1 N1 84.97(18) . . ?
C15 Ru1 N1 78.9(2) . . ?
C16 Ru1 N1 115.7(2) . . ?
N3 Ru1 N1 146.0(2) . . ?
N2 Ru1 C20 160.7(2) . . ?
O1 Ru1 C20 92.2(2) . . ?
C15 Ru1 C20 80.5(2) . . ?
C16 Ru1 C20 89.0(2) . . ?
N3 Ru1 C20 125.4(2) . . ?
N1 Ru1 C20 86.7(2) . . ?
N2 Ru1 C19 162.5(3) . . ?
O1 Ru1 C19 88.5(2) . . ?
C15 Ru1 C19 94.6(3) . . ?
C16 Ru1 C19 80.2(2) . . ?
N3 Ru1 C19 88.8(2) . . ?
N1 Ru1 C19 122.6(2) . . ?
C20 Ru1 C19 36.6(2) . . ?
Ru1 O1 H1B 117.6 . . ?
Ru1 O1 H1C 119.7 . . ?
H1B O1 H1C 112.4 . . ?
C1 N1 C5 118.8(6) . . ?
C1 N1 Ru1 128.1(5) . . ?
C5 N1 Ru1 113.1(4) . . ?
C6 N2 C9 110.6(5) . . ?
C6 N2 Ru1 124.6(4) . . ?
C9 N2 Ru1 124.7(5) . . ?
C14 N3 C10 117.8(6) . . ?
C14 N3 Ru1 127.9(5) . . ?
C10 N3 Ru1 114.2(4) . . ?
N1 C1 C2 121.6(7) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 118.4(7) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 C5 120.4(7) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 120.0(6) . . ?
N1 C5 C6 114.9(5) . . ?
C4 C5 C6 125.0(6) . . ?
N2 C6 C7 107.8(6) . . ?
N2 C6 C5 112.5(5) . . ?
C7 C6 C5 139.2(7) . . ?
C8 C7 C6 106.9(6) . . ?
C8 C7 H7A 126.6 . . ?
C6 C7 H7A 126.6 . . ?
C7 C8 C9 108.3(6) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
N2 C9 C8 106.5(6) . . ?
N2 C9 C10 111.5(5) . . ?
C8 C9 C10 140.9(6) . . ?
N3 C10 C11 121.3(7) . . ?
N3 C10 C9 115.3(5) . . ?
C11 C10 C9 123.4(7) . . ?
C12 C11 C10 118.8(8) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 118.7(8) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
N3 C14 C13 123.2(8) . . ?
N3 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
C16 C15 C22 125.4(6) . . ?
C16 C15 Ru1 72.0(3) . . ?
C22 C15 Ru1 112.3(4) . . ?
C16 C15 H15A 113.4 . . ?
C22 C15 H15A 113.4 . . ?
Ru1 C15 H15A 113.4 . . ?
C15 C16 C17 123.3(6) . . ?
C15 C16 Ru1 70.7(3) . . ?
C17 C16 Ru1 113.6(4) . . ?
C15 C16 H16A 114.0 . . ?
C17 C16 H16A 114.0 . . ?
Ru1 C16 H16A 114.0 . . ?
C18 C17 C16 116.1(6) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 113.6(6) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 Ru1 71.4(3) . . ?
C18 C19 Ru1 112.5(4) . . ?
C20 C19 H19A 114.5 . . ?
C18 C19 H19A 114.5 . . ?
Ru1 C19 H19A 114.5 . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 Ru1 72.0(3) . . ?
C21 C20 Ru1 112.5(4) . . ?
C19 C20 H20A 114.3 . . ?
C21 C20 H20A 114.3 . . ?
Ru1 C20 H20A 114.3 . . ?
C20 C21 C22 114.8(5) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C15 C22 C21 112.6(6) . . ?
C15 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C15 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
F3 B1 F2 109.5(7) . . ?
F3 B1 F4 110.0(8) . . ?
F2 B1 F4 111.1(9) . . ?
F3 B1 F1 109.7(7) . . ?
F2 B1 F1 111.0(7) . . ?
F4 B1 F1 105.5(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
N2 Ru1 N1 C1 174.3(6) . . . . ?
O1 Ru1 N1 C1 81.1(6) . . . . ?
C15 Ru1 N1 C1 -92.3(6) . . . . ?
C16 Ru1 N1 C1 -98.6(6) . . . . ?
N3 Ru1 N1 C1 150.5(5) . . . . ?
C20 Ru1 N1 C1 -11.4(6) . . . . ?
C19 Ru1 N1 C1 -3.9(6) . . . . ?
N2 Ru1 N1 C5 -2.4(4) . . . . ?
O1 Ru1 N1 C5 -95.6(4) . . . . ?
C15 Ru1 N1 C5 91.0(4) . . . . ?
C16 Ru1 N1 C5 84.6(4) . . . . ?
N3 Ru1 N1 C5 -26.3(6) . . . . ?
C20 Ru1 N1 C5 171.9(4) . . . . ?
C19 Ru1 N1 C5 179.3(4) . . . . ?
O1 Ru1 N2 C6 87.5(5) . . . . ?
C15 Ru1 N2 C6 -75.2(5) . . . . ?
C16 Ru1 N2 C6 -112.4(5) . . . . ?
N3 Ru1 N2 C6 169.6(5) . . . . ?
N1 Ru1 N2 C6 3.2(5) . . . . ?
C20 Ru1 N2 C6 -14.1(10) . . . . ?
C19 Ru1 N2 C6 178.2(6) . . . . ?
O1 Ru1 N2 C9 -88.2(5) . . . . ?
C15 Ru1 N2 C9 109.1(5) . . . . ?
C16 Ru1 N2 C9 72.0(5) . . . . ?
N3 Ru1 N2 C9 -6.1(5) . . . . ?
N1 Ru1 N2 C9 -172.5(5) . . . . ?
C20 Ru1 N2 C9 170.2(6) . . . . ?
C19 Ru1 N2 C9 2.6(10) . . . . ?
N2 Ru1 N3 C14 -170.3(6) . . . . ?
O1 Ru1 N3 C14 -76.3(6) . . . . ?
C15 Ru1 N3 C14 106.8(6) . . . . ?
C16 Ru1 N3 C14 92.5(6) . . . . ?
N1 Ru1 N3 C14 -146.3(5) . . . . ?
C20 Ru1 N3 C14 11.2(6) . . . . ?
C19 Ru1 N3 C14 12.3(6) . . . . ?
N2 Ru1 N3 C10 4.9(4) . . . . ?
O1 Ru1 N3 C10 98.8(4) . . . . ?
C15 Ru1 N3 C10 -78.1(5) . . . . ?
C16 Ru1 N3 C10 -92.3(4) . . . . ?
N1 Ru1 N3 C10 28.8(6) . . . . ?
C20 Ru1 N3 C10 -173.6(4) . . . . ?
C19 Ru1 N3 C10 -172.5(4) . . . . ?
C5 N1 C1 C2 -2.1(10) . . . . ?
Ru1 N1 C1 C2 -178.7(5) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
C1 C2 C3 C4 0.8(13) . . . . ?
C2 C3 C4 C5 -1.0(13) . . . . ?
C1 N1 C5 C4 1.8(9) . . . . ?
Ru1 N1 C5 C4 178.9(5) . . . . ?
C1 N1 C5 C6 -175.4(6) . . . . ?
Ru1 N1 C5 C6 1.7(7) . . . . ?
C3 C4 C5 N1 -0.3(11) . . . . ?
C3 C4 C5 C6 176.6(7) . . . . ?
C9 N2 C6 C7 -0.5(7) . . . . ?
Ru1 N2 C6 C7 -176.6(4) . . . . ?
C9 N2 C6 C5 173.0(5) . . . . ?
Ru1 N2 C6 C5 -3.2(7) . . . . ?
N1 C5 C6 N2 0.6(8) . . . . ?
C4 C5 C6 N2 -176.5(6) . . . . ?
N1 C5 C6 C7 171.0(8) . . . . ?
C4 C5 C6 C7 -6.0(13) . . . . ?
N2 C6 C7 C8 0.2(8) . . . . ?
C5 C6 C7 C8 -170.5(8) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C6 N2 C9 C8 0.5(7) . . . . ?
Ru1 N2 C9 C8 176.7(4) . . . . ?
C6 N2 C9 C10 -170.1(5) . . . . ?
Ru1 N2 C9 C10 6.0(7) . . . . ?
C7 C8 C9 N2 -0.4(8) . . . . ?
C7 C8 C9 C10 165.8(8) . . . . ?
C14 N3 C10 C11 -5.4(9) . . . . ?
Ru1 N3 C10 C11 178.9(5) . . . . ?
C14 N3 C10 C9 172.1(6) . . . . ?
Ru1 N3 C10 C9 -3.5(7) . . . . ?
N2 C9 C10 N3 -0.9(8) . . . . ?
C8 C9 C10 N3 -166.6(8) . . . . ?
N2 C9 C10 C11 176.6(6) . . . . ?
C8 C9 C10 C11 10.9(13) . . . . ?
N3 C10 C11 C12 3.3(11) . . . . ?
C9 C10 C11 C12 -174.0(7) . . . . ?
C10 C11 C12 C13 -0.2(13) . . . . ?
C11 C12 C13 C14 -0.7(13) . . . . ?
C10 N3 C14 C13 4.6(10) . . . . ?
Ru1 N3 C14 C13 179.6(6) . . . . ?
C12 C13 C14 N3 -1.6(12) . . . . ?
N2 Ru1 C15 C16 -96.1(4) . . . . ?
O1 Ru1 C15 C16 166.9(6) . . . . ?
N3 Ru1 C15 C16 -23.6(4) . . . . ?
N1 Ru1 C15 C16 -170.5(4) . . . . ?
C20 Ru1 C15 C16 101.0(4) . . . . ?
C19 Ru1 C15 C16 67.1(4) . . . . ?
N2 Ru1 C15 C22 142.3(5) . . . . ?
O1 Ru1 C15 C22 45.3(10) . . . . ?
C16 Ru1 C15 C22 -121.6(7) . . . . ?
N3 Ru1 C15 C22 -145.2(5) . . . . ?
N1 Ru1 C15 C22 67.8(5) . . . . ?
C20 Ru1 C15 C22 -20.6(5) . . . . ?
C19 Ru1 C15 C22 -54.5(6) . . . . ?
C22 C15 C16 C17 -1.1(10) . . . . ?
Ru1 C15 C16 C17 -106.1(6) . . . . ?
C22 C15 C16 Ru1 105.0(6) . . . . ?
N2 Ru1 C16 C15 85.4(4) . . . . ?
O1 Ru1 C16 C15 -168.9(5) . . . . ?
N3 Ru1 C16 C15 158.2(4) . . . . ?
N1 Ru1 C16 C15 10.3(4) . . . . ?
C20 Ru1 C16 C15 -75.5(4) . . . . ?
C19 Ru1 C16 C15 -111.2(4) . . . . ?
N2 Ru1 C16 C17 -155.9(6) . . . . ?
O1 Ru1 C16 C17 -50.2(9) . . . . ?
C15 Ru1 C16 C17 118.8(7) . . . . ?
N3 Ru1 C16 C17 -83.0(6) . . . . ?
N1 Ru1 C16 C17 129.0(5) . . . . ?
C20 Ru1 C16 C17 43.2(6) . . . . ?
C19 Ru1 C16 C17 7.5(6) . . . . ?
C15 C16 C17 C18 84.3(9) . . . . ?
Ru1 C16 C17 C18 2.7(9) . . . . ?
C16 C17 C18 C19 -16.6(11) . . . . ?
C17 C18 C19 C20 -59.1(9) . . . . ?
C17 C18 C19 Ru1 22.5(8) . . . . ?
N2 Ru1 C19 C20 173.2(6) . . . . ?
O1 Ru1 C19 C20 -95.6(4) . . . . ?
C15 Ru1 C19 C20 67.2(4) . . . . ?
C16 Ru1 C19 C20 101.7(4) . . . . ?
N3 Ru1 C19 C20 -178.5(4) . . . . ?
N1 Ru1 C19 C20 -12.5(5) . . . . ?
N2 Ru1 C19 C18 55.2(10) . . . . ?
O1 Ru1 C19 C18 146.4(5) . . . . ?
C15 Ru1 C19 C18 -50.8(6) . . . . ?
C16 Ru1 C19 C18 -16.3(5) . . . . ?
N3 Ru1 C19 C18 63.5(5) . . . . ?
N1 Ru1 C19 C18 -130.5(5) . . . . ?
C20 Ru1 C19 C18 -118.0(7) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
Ru1 C19 C20 C21 -105.7(6) . . . . ?
C18 C19 C20 Ru1 105.4(6) . . . . ?
N2 Ru1 C20 C19 -173.8(6) . . . . ?
O1 Ru1 C20 C19 84.6(4) . . . . ?
C15 Ru1 C20 C19 -111.2(4) . . . . ?
C16 Ru1 C20 C19 -74.7(4) . . . . ?
N3 Ru1 C20 C19 1.8(5) . . . . ?
N1 Ru1 C20 C19 169.5(4) . . . . ?
N2 Ru1 C20 C21 -55.4(9) . . . . ?
O1 Ru1 C20 C21 -156.9(5) . . . . ?
C15 Ru1 C20 C21 7.2(5) . . . . ?
C16 Ru1 C20 C21 43.7(5) . . . . ?
N3 Ru1 C20 C21 120.3(5) . . . . ?
N1 Ru1 C20 C21 -72.1(5) . . . . ?
C19 Ru1 C20 C21 118.4(7) . . . . ?
C19 C20 C21 C22 89.8(8) . . . . ?
Ru1 C20 C21 C22 7.4(8) . . . . ?
C16 C15 C22 C21 -52.7(9) . . . . ?
Ru1 C15 C22 C21 30.5(8) . . . . ?
C20 C21 C22 C15 -24.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.70
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.114
