# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_MABA013
_database_code_depnum_ccdc_archive 'CCDC 972667'
_audit_update_record             
;
2013-11-19 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Dichlorido(1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane)(h6-benzylammonium)ruthenium(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H22 Cl2 N4 P Ru, C H4 O, Cl'
_chemical_formula_sum            'C14 H26 Cl3 N4 O P Ru'
_chemical_formula_weight         504.78

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   6.9163(14)
_cell_length_b                   23.660(4)
_cell_length_c                   11.8396(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.078(9)
_cell_angle_gamma                90.00
_cell_volume                     1922.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1233
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      24.96

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 X8 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            46451
_diffrn_reflns_av_R_equivalents  0.2078
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.40
_reflns_number_total             3479
_reflns_number_gt                2203
_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)+(0.0564P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3479
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_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 0.40578(8) 0.21006(2) 0.50453(4) 0.01898(19) Uani 1 1 d . . .
Cl1 Cl 0.4814(3) 0.23603(7) 0.31608(13) 0.0257(4) Uani 1 1 d . . .
Cl2 Cl 0.0739(2) 0.23943(7) 0.44740(14) 0.0273(4) Uani 1 1 d . . .
Cl3 Cl 0.0534(3) 0.96384(7) 0.33591(15) 0.0327(5) Uani 1 1 d . . .
P1 P 0.4629(3) 0.30491(7) 0.53916(14) 0.0207(4) Uani 1 1 d . . .
N1 N 0.7768(8) 0.0610(2) 0.4114(5) 0.0308(15) Uani 1 1 d . . .
H1A H 0.8426 0.0538 0.3510 0.046 Uiso 1 1 calc R . .
H1B H 0.6752 0.0365 0.4106 0.046 Uiso 1 1 calc R . .
H1C H 0.8584 0.0567 0.4771 0.046 Uiso 1 1 calc R . .
N2 N 0.4070(9) 0.4185(2) 0.4931(5) 0.0322(15) Uani 1 1 d . . .
N3 N 0.4514(8) 0.3907(2) 0.6963(4) 0.0251(14) Uani 1 1 d . . .
N4 N 0.7353(9) 0.3895(2) 0.5851(5) 0.0309(15) Uani 1 1 d . . .
C1 C 0.5920(10) 0.1350(3) 0.5000(5) 0.0222(16) Uani 1 1 d . . .
C2 C 0.3981(10) 0.1143(2) 0.5046(6) 0.0238(16) Uani 1 1 d . . .
H2 H 0.3435 0.0866 0.4520 0.029 Uiso 1 1 calc R . .
C3 C 0.2917(11) 0.1353(3) 0.5872(6) 0.0308(18) Uani 1 1 d . . .
H3 H 0.1605 0.1234 0.5871 0.037 Uiso 1 1 calc R . .
C4 C 0.3714(11) 0.1739(3) 0.6716(5) 0.0276(17) Uani 1 1 d . . .
H4 H 0.2953 0.1877 0.7272 0.033 Uiso 1 1 calc R . .
C5 C 0.5666(11) 0.1915(3) 0.6714(5) 0.0271(18) Uani 1 1 d . . .
H5 H 0.6236 0.2167 0.7285 0.032 Uiso 1 1 calc R . .
C6 C 0.6772(10) 0.1719(3) 0.5872(5) 0.0245(16) Uani 1 1 d . . .
H6 H 0.8091 0.1834 0.5885 0.029 Uiso 1 1 calc R . .
C7 C 0.7013(11) 0.1203(3) 0.4037(6) 0.0308(18) Uani 1 1 d . . .
H7A H 0.8122 0.1467 0.4029 0.037 Uiso 1 1 calc R . .
H7B H 0.6148 0.1251 0.3313 0.037 Uiso 1 1 calc R . .
C8 C 0.3484(11) 0.3614(3) 0.4464(6) 0.0277(17) Uani 1 1 d . . .
H8A H 0.3881 0.3574 0.3693 0.033 Uiso 1 1 calc R . .
H8B H 0.2050 0.3576 0.4400 0.033 Uiso 1 1 calc R . .
C9 C 0.7196(10) 0.3292(3) 0.5512(6) 0.0250(17) Uani 1 1 d . . .
H9A H 0.8002 0.3059 0.6085 0.030 Uiso 1 1 calc R . .
H9B H 0.7700 0.3242 0.4771 0.030 Uiso 1 1 calc R . .
C10 C 0.3966(10) 0.3311(3) 0.6762(5) 0.0237(16) Uani 1 1 d . . .
H10A H 0.2542 0.3270 0.6768 0.028 Uiso 1 1 calc R . .
H10B H 0.4625 0.3077 0.7388 0.028 Uiso 1 1 calc R . .
C11 C 0.3490(11) 0.4269(3) 0.6049(6) 0.0301(18) Uani 1 1 d . . .
H11A H 0.2072 0.4197 0.6009 0.036 Uiso 1 1 calc R . .
H11B H 0.3716 0.4670 0.6266 0.036 Uiso 1 1 calc R . .
C12 C 0.6198(12) 0.4256(3) 0.4995(6) 0.036(2) Uani 1 1 d . . .
H12A H 0.6520 0.4657 0.5173 0.044 Uiso 1 1 calc R . .
H12B H 0.6597 0.4173 0.4238 0.044 Uiso 1 1 calc R . .
C13 C 0.6620(11) 0.3986(3) 0.6947(5) 0.0310(19) Uani 1 1 d . . .
H13A H 0.6961 0.4375 0.7205 0.037 Uiso 1 1 calc R . .
H13B H 0.7315 0.3723 0.7510 0.037 Uiso 1 1 calc R . .
O1 O 0.4761(8) 0.9934(2) 0.3168(4) 0.0454(14) Uani 1 1 d . . .
H10 H 0.3648 0.9850 0.3330 0.068 Uiso 1 1 calc R . .
C14 C 0.5054(12) 0.9678(3) 0.2095(6) 0.042(2) Uani 1 1 d . . .
H14A H 0.4598 0.9936 0.1471 0.063 Uiso 1 1 calc R . .
H14B H 0.4320 0.9323 0.2000 0.063 Uiso 1 1 calc R . .
H14C H 0.6444 0.9600 0.2085 0.063 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 C5 2.189(6) . ?
Ru1 C4 2.195(6) . ?
Ru1 C1 2.198(6) . ?
Ru1 C6 2.201(7) . ?
Ru1 C3 2.213(7) . ?
Ru1 C2 2.267(6) . ?
Ru1 P1 2.3066(18) . ?
Ru1 Cl2 2.4140(18) . ?
Ru1 Cl1 2.4324(17) . ?
P1 C8 1.845(6) . ?
P1 C10 1.847(6) . ?
P1 C9 1.855(7) . ?
N1 C7 1.495(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C11 1.445(9) . ?
N2 C12 1.474(9) . ?
N2 C8 1.497(8) . ?
N3 C13 1.471(9) . ?
N3 C10 1.473(8) . ?
N3 C11 1.488(8) . ?
N4 C13 1.467(9) . ?
N4 C12 1.481(9) . ?
N4 C9 1.484(8) . ?
C1 C6 1.423(9) . ?
C1 C2 1.436(9) . ?
C1 C7 1.484(9) . ?
C2 C3 1.386(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O1 C14 1.445(8) . ?
O1 H10 0.8400 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Ru1 C4 37.6(3) . . ?
C5 Ru1 C1 68.0(2) . . ?
C4 Ru1 C1 80.6(2) . . ?
C5 Ru1 C6 37.4(2) . . ?
C4 Ru1 C6 67.7(3) . . ?
C1 Ru1 C6 37.8(2) . . ?
C5 Ru1 C3 67.0(3) . . ?
C4 Ru1 C3 37.4(2) . . ?
C1 Ru1 C3 66.9(3) . . ?
C6 Ru1 C3 78.9(3) . . ?
C5 Ru1 C2 78.9(2) . . ?
C4 Ru1 C2 66.7(2) . . ?
C1 Ru1 C2 37.5(2) . . ?
C6 Ru1 C2 67.0(2) . . ?
C3 Ru1 C2 36.0(3) . . ?
C5 Ru1 P1 88.74(18) . . ?
C4 Ru1 P1 104.72(19) . . ?
C1 Ru1 P1 134.59(19) . . ?
C6 Ru1 P1 101.63(18) . . ?
C3 Ru1 P1 139.6(2) . . ?
C2 Ru1 P1 167.44(17) . . ?
C5 Ru1 Cl2 132.1(2) . . ?
C4 Ru1 Cl2 99.20(19) . . ?
C1 Ru1 Cl2 139.96(19) . . ?
C6 Ru1 Cl2 166.48(18) . . ?
C3 Ru1 Cl2 88.59(19) . . ?
C2 Ru1 Cl2 105.45(18) . . ?
P1 Ru1 Cl2 84.60(6) . . ?
C5 Ru1 Cl1 137.4(2) . . ?
C4 Ru1 Cl1 169.93(19) . . ?
C1 Ru1 Cl1 89.34(17) . . ?
C6 Ru1 Cl1 104.08(18) . . ?
C3 Ru1 Cl1 137.4(2) . . ?
C2 Ru1 Cl1 105.12(18) . . ?
P1 Ru1 Cl1 82.28(6) . . ?
Cl2 Ru1 Cl1 88.55(6) . . ?
C8 P1 C10 98.4(3) . . ?
C8 P1 C9 99.1(3) . . ?
C10 P1 C9 99.7(3) . . ?
C8 P1 Ru1 123.2(2) . . ?
C10 P1 Ru1 115.3(2) . . ?
C9 P1 Ru1 117.2(2) . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C11 N2 C12 109.0(5) . . ?
C11 N2 C8 111.7(5) . . ?
C12 N2 C8 110.2(6) . . ?
C13 N3 C10 110.7(5) . . ?
C13 N3 C11 107.6(5) . . ?
C10 N3 C11 110.1(5) . . ?
C13 N4 C12 107.8(6) . . ?
C13 N4 C9 110.9(5) . . ?
C12 N4 C9 110.8(5) . . ?
C6 C1 C2 119.1(6) . . ?
C6 C1 C7 119.7(6) . . ?
C2 C1 C7 121.1(6) . . ?
C6 C1 Ru1 71.2(4) . . ?
C2 C1 Ru1 73.9(4) . . ?
C7 C1 Ru1 124.3(4) . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 Ru1 69.9(4) . . ?
C1 C2 Ru1 68.7(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
Ru1 C2 H2 134.2 . . ?
C2 C3 C4 122.4(7) . . ?
C2 C3 Ru1 74.1(4) . . ?
C4 C3 Ru1 70.6(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
Ru1 C3 H3 129.0 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 Ru1 71.0(4) . . ?
C3 C4 Ru1 72.0(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
Ru1 C4 H4 128.4 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 Ru1 71.7(4) . . ?
C4 C5 Ru1 71.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
Ru1 C5 H5 129.6 . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 Ru1 70.9(4) . . ?
C1 C6 Ru1 71.0(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
Ru1 C6 H6 130.9 . . ?
C1 C7 N1 112.4(6) . . ?
C1 C7 H7A 109.1 . . ?
N1 C7 H7A 109.1 . . ?
C1 C7 H7B 109.1 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 P1 110.9(4) . . ?
N2 C8 H8A 109.5 . . ?
P1 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
N4 C9 P1 110.9(4) . . ?
N4 C9 H9A 109.5 . . ?
P1 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 P1 112.1(4) . . ?
N3 C10 H10A 109.2 . . ?
P1 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
P1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 N3 115.2(6) . . ?
N2 C11 H11A 108.5 . . ?
N3 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
N3 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 N4 114.9(6) . . ?
N2 C12 H12A 108.6 . . ?
N4 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
N4 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
N4 C13 N3 116.3(5) . . ?
N4 C13 H13A 108.2 . . ?
N3 C13 H13A 108.2 . . ?
N4 C13 H13B 108.2 . . ?
N3 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C14 O1 H10 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Ru1 P1 C8 -171.5(4) . . . . ?
C4 Ru1 P1 C8 -137.1(4) . . . . ?
C1 Ru1 P1 C8 131.6(4) . . . . ?
C6 Ru1 P1 C8 153.1(3) . . . . ?
C3 Ru1 P1 C8 -120.5(4) . . . . ?
C2 Ru1 P1 C8 177.2(9) . . . . ?
Cl2 Ru1 P1 C8 -39.0(3) . . . . ?
Cl1 Ru1 P1 C8 50.2(3) . . . . ?
C5 Ru1 P1 C10 -51.5(3) . . . . ?
C4 Ru1 P1 C10 -17.1(3) . . . . ?
C1 Ru1 P1 C10 -108.4(3) . . . . ?
C6 Ru1 P1 C10 -86.9(3) . . . . ?
C3 Ru1 P1 C10 -0.4(4) . . . . ?
C2 Ru1 P1 C10 -62.7(9) . . . . ?
Cl2 Ru1 P1 C10 81.0(3) . . . . ?
Cl1 Ru1 P1 C10 170.3(3) . . . . ?
C5 Ru1 P1 C9 65.3(3) . . . . ?
C4 Ru1 P1 C9 99.7(3) . . . . ?
C1 Ru1 P1 C9 8.4(3) . . . . ?
C6 Ru1 P1 C9 29.9(3) . . . . ?
C3 Ru1 P1 C9 116.4(4) . . . . ?
C2 Ru1 P1 C9 54.1(9) . . . . ?
Cl2 Ru1 P1 C9 -162.2(2) . . . . ?
Cl1 Ru1 P1 C9 -72.9(2) . . . . ?
C5 Ru1 C1 C6 -28.6(4) . . . . ?
C4 Ru1 C1 C6 -65.6(4) . . . . ?
C3 Ru1 C1 C6 -102.0(4) . . . . ?
C2 Ru1 C1 C6 -129.3(6) . . . . ?
P1 Ru1 C1 C6 35.9(5) . . . . ?
Cl2 Ru1 C1 C6 -158.7(3) . . . . ?
Cl1 Ru1 C1 C6 114.3(4) . . . . ?
C5 Ru1 C1 C2 100.7(4) . . . . ?
C4 Ru1 C1 C2 63.8(4) . . . . ?
C6 Ru1 C1 C2 129.3(6) . . . . ?
C3 Ru1 C1 C2 27.3(4) . . . . ?
P1 Ru1 C1 C2 165.2(3) . . . . ?
Cl2 Ru1 C1 C2 -29.4(5) . . . . ?
Cl1 Ru1 C1 C2 -116.3(3) . . . . ?
C5 Ru1 C1 C7 -142.3(7) . . . . ?
C4 Ru1 C1 C7 -179.3(6) . . . . ?
C6 Ru1 C1 C7 -113.7(8) . . . . ?
C3 Ru1 C1 C7 144.2(7) . . . . ?
C2 Ru1 C1 C7 116.9(7) . . . . ?
P1 Ru1 C1 C7 -77.9(6) . . . . ?
Cl2 Ru1 C1 C7 87.6(6) . . . . ?
Cl1 Ru1 C1 C7 0.6(6) . . . . ?
C6 C1 C2 C3 6.6(9) . . . . ?
C7 C1 C2 C3 -171.1(6) . . . . ?
Ru1 C1 C2 C3 -50.3(5) . . . . ?
C6 C1 C2 Ru1 57.0(5) . . . . ?
C7 C1 C2 Ru1 -120.7(6) . . . . ?
C5 Ru1 C2 C3 66.0(4) . . . . ?
C4 Ru1 C2 C3 28.6(4) . . . . ?
C1 Ru1 C2 C3 134.1(6) . . . . ?
C6 Ru1 C2 C3 103.2(4) . . . . ?
P1 Ru1 C2 C3 77.4(10) . . . . ?
Cl2 Ru1 C2 C3 -65.0(4) . . . . ?
Cl1 Ru1 C2 C3 -157.7(4) . . . . ?
C5 Ru1 C2 C1 -68.2(4) . . . . ?
C4 Ru1 C2 C1 -105.6(4) . . . . ?
C6 Ru1 C2 C1 -31.0(4) . . . . ?
C3 Ru1 C2 C1 -134.1(6) . . . . ?
P1 Ru1 C2 C1 -56.8(10) . . . . ?
Cl2 Ru1 C2 C1 160.9(3) . . . . ?
Cl1 Ru1 C2 C1 68.2(4) . . . . ?
C1 C2 C3 C4 -4.1(10) . . . . ?
Ru1 C2 C3 C4 -53.8(6) . . . . ?
C1 C2 C3 Ru1 49.8(5) . . . . ?
C5 Ru1 C3 C2 -103.2(4) . . . . ?
C4 Ru1 C3 C2 -133.7(6) . . . . ?
C1 Ru1 C3 C2 -28.3(4) . . . . ?
C6 Ru1 C3 C2 -66.0(4) . . . . ?
P1 Ru1 C3 C2 -160.9(3) . . . . ?
Cl2 Ru1 C3 C2 119.1(4) . . . . ?
Cl1 Ru1 C3 C2 32.8(5) . . . . ?
C5 Ru1 C3 C4 30.5(4) . . . . ?
C1 Ru1 C3 C4 105.4(4) . . . . ?
C6 Ru1 C3 C4 67.7(4) . . . . ?
C2 Ru1 C3 C4 133.7(6) . . . . ?
P1 Ru1 C3 C4 -27.2(5) . . . . ?
Cl2 Ru1 C3 C4 -107.2(4) . . . . ?
Cl1 Ru1 C3 C4 166.5(3) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
Ru1 C3 C4 C5 -55.5(5) . . . . ?
C2 C3 C4 Ru1 55.4(6) . . . . ?
C1 Ru1 C4 C5 66.0(4) . . . . ?
C6 Ru1 C4 C5 29.0(4) . . . . ?
C3 Ru1 C4 C5 130.1(6) . . . . ?
C2 Ru1 C4 C5 102.5(4) . . . . ?
P1 Ru1 C4 C5 -67.8(4) . . . . ?
Cl2 Ru1 C4 C5 -154.6(4) . . . . ?
Cl1 Ru1 C4 C5 65.5(13) . . . . ?
C5 Ru1 C4 C3 -130.1(6) . . . . ?
C1 Ru1 C4 C3 -64.0(4) . . . . ?
C6 Ru1 C4 C3 -101.1(4) . . . . ?
C2 Ru1 C4 C3 -27.6(4) . . . . ?
P1 Ru1 C4 C3 162.2(4) . . . . ?
Cl2 Ru1 C4 C3 75.4(4) . . . . ?
Cl1 Ru1 C4 C3 -64.5(13) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
Ru1 C4 C5 C6 -54.4(5) . . . . ?
C3 C4 C5 Ru1 56.0(5) . . . . ?
C4 Ru1 C5 C6 132.4(6) . . . . ?
C1 Ru1 C5 C6 28.9(4) . . . . ?
C3 Ru1 C5 C6 102.1(4) . . . . ?
C2 Ru1 C5 C6 66.4(4) . . . . ?
P1 Ru1 C5 C6 -111.1(4) . . . . ?
Cl2 Ru1 C5 C6 167.3(3) . . . . ?
Cl1 Ru1 C5 C6 -34.0(5) . . . . ?
C1 Ru1 C5 C4 -103.6(4) . . . . ?
C6 Ru1 C5 C4 -132.4(6) . . . . ?
C3 Ru1 C5 C4 -30.3(4) . . . . ?
C2 Ru1 C5 C4 -66.0(4) . . . . ?
P1 Ru1 C5 C4 116.4(4) . . . . ?
Cl2 Ru1 C5 C4 34.9(5) . . . . ?
Cl1 Ru1 C5 C4 -166.4(3) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
Ru1 C5 C6 C1 -53.1(5) . . . . ?
C4 C5 C6 Ru1 54.3(5) . . . . ?
C2 C1 C6 C5 -5.3(9) . . . . ?
C7 C1 C6 C5 172.5(6) . . . . ?
Ru1 C1 C6 C5 53.0(5) . . . . ?
C2 C1 C6 Ru1 -58.3(5) . . . . ?
C7 C1 C6 Ru1 119.4(6) . . . . ?
C4 Ru1 C6 C5 -29.1(4) . . . . ?
C1 Ru1 C6 C5 -133.0(6) . . . . ?
C3 Ru1 C6 C5 -66.6(4) . . . . ?
C2 Ru1 C6 C5 -102.3(4) . . . . ?
P1 Ru1 C6 C5 72.2(4) . . . . ?
Cl2 Ru1 C6 C5 -44.3(10) . . . . ?
Cl1 Ru1 C6 C5 157.0(4) . . . . ?
C5 Ru1 C6 C1 133.0(6) . . . . ?
C4 Ru1 C6 C1 103.9(4) . . . . ?
C3 Ru1 C6 C1 66.5(4) . . . . ?
C2 Ru1 C6 C1 30.8(4) . . . . ?
P1 Ru1 C6 C1 -154.8(3) . . . . ?
Cl2 Ru1 C6 C1 88.8(8) . . . . ?
Cl1 Ru1 C6 C1 -69.9(4) . . . . ?
C6 C1 C7 N1 106.8(7) . . . . ?
C2 C1 C7 N1 -75.5(8) . . . . ?
Ru1 C1 C7 N1 -166.5(4) . . . . ?
C11 N2 C8 P1 -60.2(7) . . . . ?
C12 N2 C8 P1 61.1(6) . . . . ?
C10 P1 C8 N2 50.0(5) . . . . ?
C9 P1 C8 N2 -51.3(5) . . . . ?
Ru1 P1 C8 N2 177.7(4) . . . . ?
C13 N4 C9 P1 59.2(6) . . . . ?
C12 N4 C9 P1 -60.5(6) . . . . ?
C8 P1 C9 N4 51.0(5) . . . . ?
C10 P1 C9 N4 -49.2(5) . . . . ?
Ru1 P1 C9 N4 -174.2(3) . . . . ?
C13 N3 C10 P1 -58.3(6) . . . . ?
C11 N3 C10 P1 60.6(6) . . . . ?
C8 P1 C10 N3 -51.6(5) . . . . ?
C9 P1 C10 N3 49.2(5) . . . . ?
Ru1 P1 C10 N3 175.5(4) . . . . ?
C12 N2 C11 N3 -54.8(7) . . . . ?
C8 N2 C11 N3 67.2(8) . . . . ?
C13 N3 C11 N2 53.7(7) . . . . ?
C10 N3 C11 N2 -67.0(7) . . . . ?
C11 N2 C12 N4 54.6(7) . . . . ?
C8 N2 C12 N4 -68.3(7) . . . . ?
C13 N4 C12 N2 -53.2(7) . . . . ?
C9 N4 C12 N2 68.4(7) . . . . ?
C12 N4 C13 N3 53.6(7) . . . . ?
C9 N4 C13 N3 -67.8(7) . . . . ?
C10 N3 C13 N4 66.9(7) . . . . ?
C11 N3 C13 N4 -53.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_MABA049
_database_code_depnum_ccdc_archive 'CCDC 972668'
_audit_update_record             
;
2013-11-19 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Dichlorido(1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane)(h6-N-benzylacetamide)ruthenium(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 Cl2 N4 O P Ru'
_chemical_formula_sum            'C15 H23 Cl2 N4 O P Ru'
_chemical_formula_weight         478.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.5379(5)
_cell_length_b                   12.8283(6)
_cell_length_c                   13.7451(7)
_cell_angle_alpha                100.766(2)
_cell_angle_beta                 97.279(2)
_cell_angle_gamma                91.491(2)
_cell_volume                     1808.34(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9512
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.04

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 X8 APEXII 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            80118
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         30.11
_reflns_number_total             10580
_reflns_number_gt                9727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0156P)²+1.2917P] 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         10580
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.161398(10) 0.348052(8) 0.238342(8) 0.01205(3) Uani 1 1 d . . .
Cl1 Cl 0.22797(3) 0.46038(3) 0.13112(3) 0.01687(6) Uani 1 1 d . . .
Cl2 Cl 0.22748(4) 0.49235(3) 0.37892(3) 0.02017(7) Uani 1 1 d . . .
P1 P 0.37122(3) 0.30641(3) 0.26742(3) 0.01190(6) Uani 1 1 d . . .
O1 O -0.35665(10) 0.38290(9) 0.03453(8) 0.0189(2) Uani 1 1 d . . .
N1 N 0.62529(11) 0.35705(10) 0.26532(9) 0.0154(2) Uani 1 1 d . . .
N2 N 0.56017(11) 0.16533(9) 0.23133(9) 0.0150(2) Uani 1 1 d . . .
N3 N 0.57369(11) 0.27138(10) 0.40256(9) 0.0160(2) Uani 1 1 d . . .
N4 N -0.17078(12) 0.47330(10) 0.10459(9) 0.0173(2) Uani 1 1 d . . .
H4 H -0.1346 0.5314 0.1438 0.021 Uiso 1 1 calc R . .
C1 C 0.49679(13) 0.39440(11) 0.23958(11) 0.0154(3) Uani 1 1 d . . .
H1A H 0.4830 0.3973 0.1676 0.018 Uiso 1 1 calc R . .
H1B H 0.4908 0.4672 0.2779 0.018 Uiso 1 1 calc R . .
C2 C 0.43744(13) 0.29771(12) 0.39607(10) 0.0157(3) Uani 1 1 d . . .
H2A H 0.4294 0.3665 0.4410 0.019 Uiso 1 1 calc R . .
H2B H 0.3875 0.2425 0.4187 0.019 Uiso 1 1 calc R . .
C3 C 0.42223(13) 0.17821(11) 0.20274(10) 0.0148(3) Uani 1 1 d . . .
H3A H 0.3718 0.1195 0.2197 0.018 Uiso 1 1 calc R . .
H3B H 0.4048 0.1741 0.1296 0.018 Uiso 1 1 calc R . .
C4 C 0.65186(14) 0.35267(12) 0.37160(11) 0.0176(3) Uani 1 1 d . . .
H4A H 0.6372 0.4230 0.4113 0.021 Uiso 1 1 calc R . .
H4B H 0.7434 0.3387 0.3874 0.021 Uiso 1 1 calc R . .
C5 C 0.63933(14) 0.25105(11) 0.20664(11) 0.0164(3) Uani 1 1 d . . .
H5A H 0.7304 0.2336 0.2170 0.020 Uiso 1 1 calc R . .
H5B H 0.6166 0.2530 0.1349 0.020 Uiso 1 1 calc R . .
C6 C 0.58850(14) 0.16785(11) 0.33974(11) 0.0170(3) Uani 1 1 d . . .
H6A H 0.5310 0.1143 0.3578 0.020 Uiso 1 1 calc R . .
H6B H 0.6776 0.1470 0.3547 0.020 Uiso 1 1 calc R . .
C7 C -0.03571(13) 0.32715(11) 0.14447(11) 0.0154(3) Uani 1 1 d . . .
C8 C -0.05224(13) 0.35258(12) 0.24470(11) 0.0172(3) Uani 1 1 d . . .
H8 H -0.1056 0.4082 0.2669 0.021 Uiso 1 1 calc R . .
C9 C 0.01157(14) 0.29455(14) 0.31478(13) 0.0249(3) Uani 1 1 d . . .
H9 H 0.0057 0.3157 0.3840 0.030 Uiso 1 1 calc R . .
C10 C 0.08283(15) 0.20660(14) 0.28159(15) 0.0305(4) Uani 1 1 d . . .
H10 H 0.1181 0.1641 0.3269 0.037 Uiso 1 1 calc R . .
C11 C 0.10119(15) 0.18237(12) 0.17968(15) 0.0283(4) Uani 1 1 d . . .
H11 H 0.1505 0.1241 0.1567 0.034 Uiso 1 1 calc R . .
C12 C 0.04678(14) 0.24405(12) 0.11241(12) 0.0207(3) Uani 1 1 d . . .
H12 H 0.0647 0.2307 0.0453 0.025 Uiso 1 1 calc R . .
C22 C 0.49467(13) 0.82452(11) 0.18938(10) 0.0149(3) Uani 1 1 d . . .
C23 C 0.54656(13) 0.88114(11) 0.28368(11) 0.0155(3) Uani 1 1 d . . .
H23 H 0.6028 0.9416 0.2891 0.019 Uiso 1 1 calc R . .
C24 C 0.51535(14) 0.84838(12) 0.37187(11) 0.0173(3) Uani 1 1 d . . .
H24 H 0.5447 0.8911 0.4354 0.021 Uiso 1 1 calc R . .
C25 C 0.44159(14) 0.75356(12) 0.36596(11) 0.0178(3) Uani 1 1 d . . .
H25 H 0.4274 0.7288 0.4248 0.021 Uiso 1 1 calc R . .
C26 C 0.38897(14) 0.69595(11) 0.27033(11) 0.0169(3) Uani 1 1 d . . .
H26 H 0.3386 0.6321 0.2649 0.020 Uiso 1 1 calc R . .
C27 C 0.41115(13) 0.73310(11) 0.18318(10) 0.0155(3) Uani 1 1 d . . .
H27 H 0.3702 0.6970 0.1198 0.019 Uiso 1 1 calc R . .
C28 C 0.51382(15) 0.86108(13) 0.09369(11) 0.0198(3) Uani 1 1 d . . .
H28A H 0.5386 0.7999 0.0457 0.024 Uiso 1 1 calc R . .
H28B H 0.4312 0.8844 0.0643 0.024 Uiso 1 1 calc R . .
C29 C 0.72781(15) 0.92942(13) 0.08021(11) 0.0197(3) Uani 1 1 d . . .
C30 C 0.82063(16) 1.02511(13) 0.10341(12) 0.0243(3) Uani 1 1 d . . .
H30A H 0.9048 1.0034 0.0865 0.036 Uiso 1 1 calc R . .
H30B H 0.8279 1.0563 0.1747 0.036 Uiso 1 1 calc R . .
H30C H 0.7895 1.0778 0.0640 0.036 Uiso 1 1 calc R . .
C13 C -0.09160(14) 0.38895(12) 0.06772(11) 0.0187(3) Uani 1 1 d . . .
H13A H -0.0205 0.4198 0.0398 0.022 Uiso 1 1 calc R . .
H13B H -0.1433 0.3390 0.0124 0.022 Uiso 1 1 calc R . .
C14 C -0.29882(14) 0.46523(12) 0.08046(10) 0.0161(3) Uani 1 1 d . . .
C15 C -0.36675(15) 0.56487(12) 0.11351(12) 0.0222(3) Uani 1 1 d . . .
H15A H -0.4579 0.5539 0.0868 0.033 Uiso 1 1 calc R . .
H15B H -0.3292 0.6238 0.0885 0.033 Uiso 1 1 calc R . .
H15C H -0.3574 0.5818 0.1867 0.033 Uiso 1 1 calc R . .
Ru2 Ru 0.331267(10) 0.858634(8) 0.282618(7) 0.01066(3) Uani 1 1 d . . .
Cl3 Cl 0.20789(3) 0.91831(3) 0.14563(3) 0.01830(7) Uani 1 1 d . . .
Cl4 Cl 0.29874(3) 1.02441(3) 0.39209(3) 0.01672(7) Uani 1 1 d . . .
P2 P 0.13328(3) 0.81021(3) 0.31620(3) 0.01223(7) Uani 1 1 d . . .
O2 O 0.75829(12) 0.84151(10) 0.04081(10) 0.0296(3) Uani 1 1 d . . .
N5 N -0.11541(12) 0.85793(10) 0.33799(11) 0.0221(3) Uani 1 1 d . . .
N6 N -0.01401(13) 0.74106(12) 0.44513(10) 0.0246(3) Uani 1 1 d . . .
N7 N -0.07873(12) 0.67181(10) 0.26530(10) 0.0190(2) Uani 1 1 d . . .
N8 N 0.60983(13) 0.94692(11) 0.10602(10) 0.0210(3) Uani 1 1 d . . .
H8A H 0.5908 1.0120 0.1309 0.025 Uiso 1 1 calc R . .
C16 C 0.11969(15) 0.77224(13) 0.43715(11) 0.0209(3) Uani 1 1 d . . .
H16A H 0.1747 0.7122 0.4449 0.025 Uiso 1 1 calc R . .
H16B H 0.1505 0.8328 0.4918 0.025 Uiso 1 1 calc R . .
C17 C 0.00376(14) 0.90432(12) 0.31513(13) 0.0210(3) Uani 1 1 d . . .
H17A H 0.0306 0.9698 0.3651 0.025 Uiso 1 1 calc R . .
H17B H -0.0118 0.9240 0.2485 0.025 Uiso 1 1 calc R . .
C18 C 0.04608(13) 0.69444(12) 0.23311(11) 0.0173(3) Uani 1 1 d . . .
H18A H 0.0319 0.7080 0.1641 0.021 Uiso 1 1 calc R . .
H18B H 0.0986 0.6315 0.2328 0.021 Uiso 1 1 calc R . .
C19 C -0.06155(16) 0.64904(13) 0.36691(13) 0.0242(3) Uani 1 1 d . . .
H19A H -0.1447 0.6222 0.3815 0.029 Uiso 1 1 calc R . .
H19B H -0.0006 0.5918 0.3695 0.029 Uiso 1 1 calc R . .
C20 C -0.09823(16) 0.82897(14) 0.43642(13) 0.0272(4) Uani 1 1 d . . .
H20A H -0.1833 0.8093 0.4530 0.033 Uiso 1 1 calc R . .
H20B H -0.0627 0.8921 0.4865 0.033 Uiso 1 1 calc R . .
C21 C -0.16138(15) 0.76253(12) 0.26349(13) 0.0226(3) Uani 1 1 d . . .
H21A H -0.1686 0.7807 0.1962 0.027 Uiso 1 1 calc R . .
H21B H -0.2482 0.7407 0.2749 0.027 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 C9 2.1682(15) . ?
Ru1 C11 2.1749(16) . ?
Ru1 C12 2.1814(15) . ?
Ru1 C10 2.1865(15) . ?
Ru1 C8 2.2659(14) . ?
Ru1 C7 2.2834(14) . ?
Ru1 P1 2.2916(4) . ?
Ru1 Cl1 2.3966(4) . ?
Ru1 Cl2 2.4291(4) . ?
P1 C1 1.8394(14) . ?
P1 C2 1.8416(14) . ?
P1 C3 1.8452(14) . ?
O1 C14 1.2269(18) . ?
N1 C5 1.4672(18) . ?
N1 C4 1.4640(19) . ?
N1 C1 1.4711(18) . ?
N2 C6 1.4763(18) . ?
N2 C5 1.4776(18) . ?
N2 C3 1.4787(18) . ?
N3 C6 1.4664(19) . ?
N3 C4 1.4687(19) . ?
N3 C2 1.4790(18) . ?
N4 C14 1.3446(19) . ?
N4 C13 1.4398(19) . ?
N4 H4 0.8800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.389(2) . ?
C7 C12 1.434(2) . ?
C7 C13 1.506(2) . ?
C8 C9 1.437(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.416(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C22 C23 1.3980(19) . ?
C22 C27 1.431(2) . ?
C22 C28 1.511(2) . ?
C22 Ru2 2.2777(14) . ?
C23 C24 1.428(2) . ?
C23 Ru2 2.2774(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(2) . ?
C24 Ru2 2.1808(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(2) . ?
C25 Ru2 2.1913(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(2) . ?
C26 Ru2 2.1711(14) . ?
C26 H26 0.9500 . ?
C27 Ru2 2.1702(13) . ?
C27 H27 0.9500 . ?
C28 N8 1.447(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O2 1.2260(19) . ?
C29 N8 1.348(2) . ?
C29 C30 1.509(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Ru2 P2 2.2882(4) . ?
Ru2 Cl3 2.4066(4) . ?
Ru2 Cl4 2.4243(3) . ?
P2 C16 1.8386(15) . ?
P2 C18 1.8395(14) . ?
P2 C17 1.8460(15) . ?
N5 C20 1.460(2) . ?
N5 C21 1.469(2) . ?
N5 C17 1.470(2) . ?
N6 C19 1.469(2) . ?
N6 C20 1.466(2) . ?
N6 C16 1.478(2) . ?
N7 C19 1.470(2) . ?
N7 C18 1.4784(19) . ?
N7 C21 1.474(2) . ?
N8 H8A 0.8800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C9 Ru1 C11 68.19(7) . . ?
C9 Ru1 C12 80.48(6) . . ?
C11 Ru1 C12 37.62(6) . . ?
C9 Ru1 C10 37.74(7) . . ?
C11 Ru1 C10 37.89(8) . . ?
C12 Ru1 C10 68.13(7) . . ?
C9 Ru1 C8 37.73(5) . . ?
C11 Ru1 C8 79.11(6) . . ?
C12 Ru1 C8 66.46(6) . . ?
C10 Ru1 C8 67.36(6) . . ?
C9 Ru1 C7 66.61(6) . . ?
C11 Ru1 C7 67.00(6) . . ?
C12 Ru1 C7 37.38(5) . . ?
C10 Ru1 C7 79.04(6) . . ?
C8 Ru1 C7 35.57(5) . . ?
C9 Ru1 P1 123.54(4) . . ?
C11 Ru1 P1 91.61(4) . . ?
C12 Ru1 P1 115.05(4) . . ?
C10 Ru1 P1 95.27(4) . . ?
C8 Ru1 P1 161.17(4) . . ?
C7 Ru1 P1 152.02(4) . . ?
C9 Ru1 Cl1 148.56(4) . . ?
C11 Ru1 Cl1 120.84(5) . . ?
C12 Ru1 Cl1 91.34(5) . . ?
C10 Ru1 Cl1 158.47(6) . . ?
C8 Ru1 Cl1 111.35(4) . . ?
C7 Ru1 Cl1 88.52(4) . . ?
P1 Ru1 Cl1 87.477(13) . . ?
C9 Ru1 Cl2 90.80(5) . . ?
C11 Ru1 Cl2 150.38(5) . . ?
C12 Ru1 Cl2 162.17(4) . . ?
C10 Ru1 Cl2 113.46(6) . . ?
C8 Ru1 Cl2 97.22(4) . . ?
C7 Ru1 Cl2 124.80(4) . . ?
P1 Ru1 Cl2 82.730(13) . . ?
Cl1 Ru1 Cl2 88.068(13) . . ?
C1 P1 C2 99.16(7) . . ?
C1 P1 C3 98.80(6) . . ?
C2 P1 C3 98.45(6) . . ?
C1 P1 Ru1 118.96(5) . . ?
C2 P1 Ru1 117.97(5) . . ?
C3 P1 Ru1 119.31(5) . . ?
C5 N1 C4 108.64(11) . . ?
C5 N1 C1 110.78(11) . . ?
C4 N1 C1 111.80(11) . . ?
C6 N2 C5 108.14(11) . . ?
C6 N2 C3 110.61(11) . . ?
C5 N2 C3 111.18(11) . . ?
C6 N3 C4 109.07(11) . . ?
C6 N3 C2 110.79(11) . . ?
C4 N3 C2 111.18(11) . . ?
C14 N4 C13 121.44(12) . . ?
C14 N4 H4 119.3 . . ?
C13 N4 H4 119.3 . . ?
N1 C1 P1 111.45(9) . . ?
N1 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N3 C2 P1 111.34(9) . . ?
N3 C2 H2A 109.4 . . ?
P1 C2 H2A 109.4 . . ?
N3 C2 H2B 109.4 . . ?
P1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 P1 111.47(9) . . ?
N2 C3 H3A 109.3 . . ?
P1 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
P1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 N3 114.23(11) . . ?
N1 C4 H4A 108.7 . . ?
N3 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
N3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N1 C5 N2 114.58(11) . . ?
N1 C5 H5A 108.6 . . ?
N2 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
N2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N3 C6 N2 114.41(11) . . ?
N3 C6 H6A 108.7 . . ?
N2 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
N2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C12 119.43(14) . . ?
C8 C7 C13 123.14(13) . . ?
C12 C7 C13 117.23(13) . . ?
C8 C7 Ru1 71.53(8) . . ?
C12 C7 Ru1 67.45(8) . . ?
C13 C7 Ru1 129.24(10) . . ?
C7 C8 C9 119.89(14) . . ?
C7 C8 Ru1 72.90(8) . . ?
C9 C8 Ru1 67.45(8) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
Ru1 C8 H8 132.6 . . ?
C10 C9 C8 120.48(16) . . ?
C10 C9 Ru1 71.84(9) . . ?
C8 C9 Ru1 74.83(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
Ru1 C9 H9 125.3 . . ?
C9 C10 C11 119.09(14) . . ?
C9 C10 Ru1 70.43(9) . . ?
C11 C10 Ru1 70.61(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
Ru1 C10 H10 131.1 . . ?
C12 C11 C10 120.32(15) . . ?
C12 C11 Ru1 71.44(9) . . ?
C10 C11 Ru1 71.50(9) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
Ru1 C11 H11 129.7 . . ?
C11 C12 C7 120.34(15) . . ?
C11 C12 Ru1 70.94(9) . . ?
C7 C12 Ru1 75.17(8) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
Ru1 C12 H12 125.8 . . ?
C23 C22 C27 118.82(13) . . ?
C23 C22 C28 122.71(13) . . ?
C27 C22 C28 118.26(12) . . ?
C23 C22 Ru2 72.12(8) . . ?
C27 C22 Ru2 67.21(8) . . ?
C28 C22 Ru2 128.31(10) . . ?
C22 C23 C24 120.25(13) . . ?
C22 C23 Ru2 72.14(8) . . ?
C24 C23 Ru2 67.68(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
Ru2 C23 H23 133.6 . . ?
C25 C24 C23 120.93(13) . . ?
C25 C24 Ru2 71.59(8) . . ?
C23 C24 Ru2 75.04(8) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
Ru2 C24 H24 125.6 . . ?
C24 C25 C26 118.65(13) . . ?
C24 C25 Ru2 70.78(8) . . ?
C26 C25 Ru2 70.25(8) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
Ru2 C25 H25 130.8 . . ?
C27 C26 C25 120.29(13) . . ?
C27 C26 Ru2 70.98(8) . . ?
C25 C26 Ru2 71.79(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
Ru2 C26 H26 129.9 . . ?
C26 C27 C22 120.65(13) . . ?
C26 C27 Ru2 71.05(8) . . ?
C22 C27 Ru2 75.36(8) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
Ru2 C27 H27 125.7 . . ?
N8 C28 C22 114.29(12) . . ?
N8 C28 H28A 108.7 . . ?
C22 C28 H28A 108.7 . . ?
N8 C28 H28B 108.7 . . ?
C22 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O2 C29 N8 122.38(15) . . ?
O2 C29 C30 121.95(15) . . ?
N8 C29 C30 115.67(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C13 C7 114.91(12) . . ?
N4 C13 H13A 108.5 . . ?
C7 C13 H13A 108.5 . . ?
N4 C13 H13B 108.5 . . ?
C7 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O1 C14 N4 122.70(13) . . ?
O1 C14 C15 122.12(13) . . ?
N4 C14 C15 115.18(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 Ru2 C26 37.97(5) . . ?
C27 Ru2 C24 80.35(5) . . ?
C26 Ru2 C24 67.98(6) . . ?
C27 Ru2 C25 68.52(5) . . ?
C26 Ru2 C25 37.95(5) . . ?
C24 Ru2 C25 37.63(6) . . ?
C27 Ru2 C23 66.34(5) . . ?
C26 Ru2 C23 78.86(5) . . ?
C24 Ru2 C23 37.27(5) . . ?
C25 Ru2 C23 67.04(5) . . ?
C27 Ru2 C22 37.43(5) . . ?
C26 Ru2 C22 67.41(5) . . ?
C24 Ru2 C22 66.64(5) . . ?
C25 Ru2 C22 79.53(5) . . ?
C23 Ru2 C22 35.75(5) . . ?
C27 Ru2 P2 112.39(4) . . ?
C26 Ru2 P2 90.85(4) . . ?
C24 Ru2 P2 127.11(4) . . ?
C25 Ru2 P2 97.22(4) . . ?
C23 Ru2 P2 163.86(4) . . ?
C22 Ru2 P2 148.82(4) . . ?
C27 Ru2 Cl3 92.42(4) . . ?
C26 Ru2 Cl3 121.70(4) . . ?
C24 Ru2 Cl3 149.72(4) . . ?
C25 Ru2 Cl3 159.55(4) . . ?
C23 Ru2 Cl3 113.08(4) . . ?
C22 Ru2 Cl3 89.80(4) . . ?
P2 Ru2 Cl3 82.885(13) . . ?
C27 Ru2 Cl4 163.90(4) . . ?
C26 Ru2 Cl4 147.16(4) . . ?
C24 Ru2 Cl4 89.72(4) . . ?
C25 Ru2 Cl4 110.56(4) . . ?
C23 Ru2 Cl4 98.16(4) . . ?
C22 Ru2 Cl4 126.70(4) . . ?
P2 Ru2 Cl4 83.710(12) . . ?
Cl3 Ru2 Cl4 89.821(13) . . ?
C16 P2 C18 99.03(7) . . ?
C16 P2 C17 98.79(8) . . ?
C18 P2 C17 98.33(7) . . ?
C16 P2 Ru2 118.74(5) . . ?
C18 P2 Ru2 117.82(5) . . ?
C17 P2 Ru2 119.88(5) . . ?
C20 N5 C21 108.29(13) . . ?
C20 N5 C17 111.60(13) . . ?
C21 N5 C17 111.23(12) . . ?
C19 N6 C20 108.93(13) . . ?
C19 N6 C16 110.79(12) . . ?
C20 N6 C16 111.02(13) . . ?
C19 N7 C18 111.00(12) . . ?
C19 N7 C21 108.71(12) . . ?
C18 N7 C21 110.90(12) . . ?
C29 N8 C28 121.50(13) . . ?
C29 N8 H8A 119.3 . . ?
C28 N8 H8A 119.3 . . ?
N6 C16 P2 111.43(10) . . ?
N6 C16 H16A 109.3 . . ?
P2 C16 H16A 109.3 . . ?
N6 C16 H16B 109.3 . . ?
P2 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 P2 111.37(10) . . ?
N5 C17 H17A 109.4 . . ?
P2 C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
P2 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N7 C18 P2 111.54(9) . . ?
N7 C18 H18A 109.3 . . ?
P2 C18 H18A 109.3 . . ?
N7 C18 H18B 109.3 . . ?
P2 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N6 C19 N7 114.13(13) . . ?
N6 C19 H19A 108.7 . . ?
N7 C19 H19A 108.7 . . ?
N6 C19 H19B 108.7 . . ?
N7 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N5 C20 N6 114.70(12) . . ?
N5 C20 H20A 108.6 . . ?
N6 C20 H20A 108.6 . . ?
N5 C20 H20B 108.6 . . ?
N6 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N5 C21 N7 114.21(13) . . ?
N5 C21 H21A 108.7 . . ?
N7 C21 H21A 108.7 . . ?
N5 C21 H21B 108.7 . . ?
N7 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?

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
C9 Ru1 P1 C1 -155.77(8) . . . . ?
C11 Ru1 P1 C1 139.52(8) . . . . ?
C12 Ru1 P1 C1 109.02(7) . . . . ?
C10 Ru1 P1 C1 177.31(8) . . . . ?
C8 Ru1 P1 C1 -160.71(13) . . . . ?
C7 Ru1 P1 C1 100.79(10) . . . . ?
Cl1 Ru1 P1 C1 18.72(5) . . . . ?
Cl2 Ru1 P1 C1 -69.66(5) . . . . ?
C9 Ru1 P1 C2 -35.77(8) . . . . ?
C11 Ru1 P1 C2 -100.48(8) . . . . ?
C12 Ru1 P1 C2 -130.98(7) . . . . ?
C10 Ru1 P1 C2 -62.69(8) . . . . ?
C8 Ru1 P1 C2 -40.71(14) . . . . ?
C7 Ru1 P1 C2 -139.21(9) . . . . ?
Cl1 Ru1 P1 C2 138.72(6) . . . . ?
Cl2 Ru1 P1 C2 50.34(5) . . . . ?
C9 Ru1 P1 C3 83.50(8) . . . . ?
C11 Ru1 P1 C3 18.79(8) . . . . ?
C12 Ru1 P1 C3 -11.72(7) . . . . ?
C10 Ru1 P1 C3 56.58(8) . . . . ?
C8 Ru1 P1 C3 78.56(14) . . . . ?
C7 Ru1 P1 C3 -19.94(10) . . . . ?
Cl1 Ru1 P1 C3 -102.01(5) . . . . ?
Cl2 Ru1 P1 C3 169.61(6) . . . . ?
C5 N1 C1 P1 61.44(13) . . . . ?
C4 N1 C1 P1 -59.89(13) . . . . ?
C2 P1 C1 N1 49.23(11) . . . . ?
C3 P1 C1 N1 -50.88(11) . . . . ?
Ru1 P1 C1 N1 178.45(7) . . . . ?
C6 N3 C2 P1 -61.23(13) . . . . ?
C4 N3 C2 P1 60.23(13) . . . . ?
C1 P1 C2 N3 -49.54(11) . . . . ?
C3 P1 C2 N3 50.86(11) . . . . ?
Ru1 P1 C2 N3 -179.41(8) . . . . ?
C6 N2 C3 P1 60.71(13) . . . . ?
C5 N2 C3 P1 -59.44(13) . . . . ?
C1 P1 C3 N2 49.89(11) . . . . ?
C2 P1 C3 N2 -50.82(11) . . . . ?
Ru1 P1 C3 N2 -179.67(7) . . . . ?
C5 N1 C4 N3 -54.95(15) . . . . ?
C1 N1 C4 N3 67.60(15) . . . . ?
C6 N3 C4 N1 54.83(15) . . . . ?
C2 N3 C4 N1 -67.63(15) . . . . ?
C4 N1 C5 N2 55.18(15) . . . . ?
C1 N1 C5 N2 -67.99(15) . . . . ?
C6 N2 C5 N1 -54.55(15) . . . . ?
C3 N2 C5 N1 67.06(15) . . . . ?
C4 N3 C6 N2 -54.52(15) . . . . ?
C2 N3 C6 N2 68.17(15) . . . . ?
C5 N2 C6 N3 54.07(15) . . . . ?
C3 N2 C6 N3 -67.89(15) . . . . ?
C9 Ru1 C7 C8 28.76(9) . . . . ?
C11 Ru1 C7 C8 103.92(10) . . . . ?
C12 Ru1 C7 C8 134.39(13) . . . . ?
C10 Ru1 C7 C8 66.21(10) . . . . ?
P1 Ru1 C7 C8 146.72(8) . . . . ?
Cl1 Ru1 C7 C8 -131.47(8) . . . . ?
Cl2 Ru1 C7 C8 -44.85(10) . . . . ?
C9 Ru1 C7 C12 -105.63(11) . . . . ?
C11 Ru1 C7 C12 -30.47(10) . . . . ?
C10 Ru1 C7 C12 -68.18(10) . . . . ?
C8 Ru1 C7 C12 -134.39(13) . . . . ?
P1 Ru1 C7 C12 12.33(14) . . . . ?
Cl1 Ru1 C7 C12 94.14(9) . . . . ?
Cl2 Ru1 C7 C12 -179.24(8) . . . . ?
C9 Ru1 C7 C13 146.88(14) . . . . ?
C11 Ru1 C7 C13 -137.96(14) . . . . ?
C12 Ru1 C7 C13 -107.49(16) . . . . ?
C10 Ru1 C7 C13 -175.67(14) . . . . ?
C8 Ru1 C7 C13 118.12(16) . . . . ?
P1 Ru1 C7 C13 -95.16(14) . . . . ?
Cl1 Ru1 C7 C13 -13.35(12) . . . . ?
Cl2 Ru1 C7 C13 73.27(13) . . . . ?
C12 C7 C8 C9 -1.0(2) . . . . ?
C13 C7 C8 C9 -175.57(14) . . . . ?
Ru1 C7 C8 C9 -50.24(12) . . . . ?
C12 C7 C8 Ru1 49.26(12) . . . . ?
C13 C7 C8 Ru1 -125.34(14) . . . . ?
C9 Ru1 C8 C7 -133.81(14) . . . . ?
C11 Ru1 C8 C7 -65.49(10) . . . . ?
C12 Ru1 C8 C7 -28.24(9) . . . . ?
C10 Ru1 C8 C7 -103.25(10) . . . . ?
P1 Ru1 C8 C7 -127.07(11) . . . . ?
Cl1 Ru1 C8 C7 53.54(9) . . . . ?
Cl2 Ru1 C8 C7 144.29(8) . . . . ?
C11 Ru1 C8 C9 68.32(11) . . . . ?
C12 Ru1 C8 C9 105.57(11) . . . . ?
C10 Ru1 C8 C9 30.55(11) . . . . ?
C7 Ru1 C8 C9 133.81(14) . . . . ?
P1 Ru1 C8 C9 6.74(19) . . . . ?
Cl1 Ru1 C8 C9 -172.65(9) . . . . ?
Cl2 Ru1 C8 C9 -81.90(10) . . . . ?
C7 C8 C9 C10 -5.0(2) . . . . ?
Ru1 C8 C9 C10 -57.69(13) . . . . ?
C7 C8 C9 Ru1 52.71(13) . . . . ?
C11 Ru1 C9 C10 29.32(10) . . . . ?
C12 Ru1 C9 C10 66.39(11) . . . . ?
C8 Ru1 C9 C10 129.95(15) . . . . ?
C7 Ru1 C9 C10 102.74(11) . . . . ?
P1 Ru1 C9 C10 -47.44(12) . . . . ?
Cl1 Ru1 C9 C10 143.16(10) . . . . ?
Cl2 Ru1 C9 C10 -129.24(10) . . . . ?
C11 Ru1 C9 C8 -100.63(11) . . . . ?
C12 Ru1 C9 C8 -63.57(10) . . . . ?
C10 Ru1 C9 C8 -129.95(15) . . . . ?
C7 Ru1 C9 C8 -27.22(9) . . . . ?
P1 Ru1 C9 C8 -177.40(7) . . . . ?
Cl1 Ru1 C9 C8 13.20(16) . . . . ?
Cl2 Ru1 C9 C8 100.80(9) . . . . ?
C8 C9 C10 C11 6.1(2) . . . . ?
Ru1 C9 C10 C11 -53.05(13) . . . . ?
C8 C9 C10 Ru1 59.15(13) . . . . ?
C11 Ru1 C10 C9 -132.24(14) . . . . ?
C12 Ru1 C10 C9 -103.16(10) . . . . ?
C8 Ru1 C10 C9 -30.55(9) . . . . ?
C7 Ru1 C10 C9 -65.76(10) . . . . ?
P1 Ru1 C10 C9 141.93(9) . . . . ?
Cl1 Ru1 C10 C9 -121.55(13) . . . . ?
Cl2 Ru1 C10 C9 57.58(10) . . . . ?
C9 Ru1 C10 C11 132.24(14) . . . . ?
C12 Ru1 C10 C11 29.08(9) . . . . ?
C8 Ru1 C10 C11 101.69(10) . . . . ?
C7 Ru1 C10 C11 66.47(9) . . . . ?
P1 Ru1 C10 C11 -85.83(9) . . . . ?
Cl1 Ru1 C10 C11 10.69(18) . . . . ?
Cl2 Ru1 C10 C11 -170.18(8) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
Ru1 C10 C11 C12 -54.24(13) . . . . ?
C9 C10 C11 Ru1 52.97(13) . . . . ?
C9 Ru1 C11 C12 103.15(10) . . . . ?
C10 Ru1 C11 C12 132.36(14) . . . . ?
C8 Ru1 C11 C12 65.38(10) . . . . ?
C7 Ru1 C11 C12 30.29(9) . . . . ?
P1 Ru1 C11 C12 -131.12(9) . . . . ?
Cl1 Ru1 C11 C12 -43.09(11) . . . . ?
Cl2 Ru1 C11 C12 150.81(8) . . . . ?
C9 Ru1 C11 C10 -29.21(9) . . . . ?
C12 Ru1 C11 C10 -132.36(14) . . . . ?
C8 Ru1 C11 C10 -66.98(9) . . . . ?
C7 Ru1 C11 C10 -102.07(10) . . . . ?
P1 Ru1 C11 C10 96.52(9) . . . . ?
Cl1 Ru1 C11 C10 -175.45(8) . . . . ?
Cl2 Ru1 C11 C10 18.46(14) . . . . ?
C10 C11 C12 C7 -4.7(2) . . . . ?
Ru1 C11 C12 C7 -58.94(12) . . . . ?
C10 C11 C12 Ru1 54.27(13) . . . . ?
C8 C7 C12 C11 5.8(2) . . . . ?
C13 C7 C12 C11 -179.30(13) . . . . ?
Ru1 C7 C12 C11 56.88(12) . . . . ?
C8 C7 C12 Ru1 -51.09(12) . . . . ?
C13 C7 C12 Ru1 123.82(12) . . . . ?
C9 Ru1 C12 C11 -66.45(10) . . . . ?
C10 Ru1 C12 C11 -29.28(10) . . . . ?
C8 Ru1 C12 C11 -103.16(11) . . . . ?
C7 Ru1 C12 C11 -130.12(14) . . . . ?
P1 Ru1 C12 C11 56.23(10) . . . . ?
Cl1 Ru1 C12 C11 144.07(9) . . . . ?
Cl2 Ru1 C12 C11 -128.07(14) . . . . ?
C9 Ru1 C12 C7 63.66(9) . . . . ?
C11 Ru1 C12 C7 130.12(14) . . . . ?
C10 Ru1 C12 C7 100.84(10) . . . . ?
C8 Ru1 C12 C7 26.96(8) . . . . ?
P1 Ru1 C12 C7 -173.65(7) . . . . ?
Cl1 Ru1 C12 C7 -85.81(8) . . . . ?
Cl2 Ru1 C12 C7 2.0(2) . . . . ?
C27 C22 C23 C24 -0.6(2) . . . . ?
C28 C22 C23 C24 174.01(13) . . . . ?
Ru2 C22 C23 C24 49.47(12) . . . . ?
C27 C22 C23 Ru2 -50.05(11) . . . . ?
C28 C22 C23 Ru2 124.54(13) . . . . ?
C22 C23 C24 C25 5.8(2) . . . . ?
Ru2 C23 C24 C25 57.24(12) . . . . ?
C22 C23 C24 Ru2 -51.45(12) . . . . ?
C23 C24 C25 C26 -5.6(2) . . . . ?
Ru2 C24 C25 C26 53.27(12) . . . . ?
C23 C24 C25 Ru2 -58.90(12) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
Ru2 C25 C26 C27 53.88(12) . . . . ?
C24 C25 C26 Ru2 -53.52(12) . . . . ?
C25 C26 C27 C22 4.8(2) . . . . ?
Ru2 C26 C27 C22 59.07(12) . . . . ?
C25 C26 C27 Ru2 -54.26(12) . . . . ?
C23 C22 C27 C26 -4.7(2) . . . . ?
C28 C22 C27 C26 -179.50(13) . . . . ?
Ru2 C22 C27 C26 -56.98(12) . . . . ?
C23 C22 C27 Ru2 52.31(12) . . . . ?
C28 C22 C27 Ru2 -122.52(12) . . . . ?
C23 C22 C28 N8 11.6(2) . . . . ?
C27 C22 C28 N8 -173.83(13) . . . . ?
Ru2 C22 C28 N8 103.98(14) . . . . ?
C14 N4 C13 C7 -107.36(15) . . . . ?
C8 C7 C13 N4 -3.6(2) . . . . ?
C12 C7 C13 N4 -178.34(13) . . . . ?
Ru1 C7 C13 N4 -96.19(15) . . . . ?
C13 N4 C14 O1 7.4(2) . . . . ?
C13 N4 C14 C15 -172.40(13) . . . . ?
C22 C27 Ru2 C26 -130.30(12) . . . . ?
C26 C27 Ru2 C24 66.39(9) . . . . ?
C22 C27 Ru2 C24 -63.91(9) . . . . ?
C26 C27 Ru2 C25 29.18(8) . . . . ?
C22 C27 Ru2 C25 -101.12(9) . . . . ?
C26 C27 Ru2 C23 102.61(9) . . . . ?
C22 C27 Ru2 C23 -27.69(8) . . . . ?
C26 C27 Ru2 C22 130.30(12) . . . . ?
C26 C27 Ru2 P2 -59.90(9) . . . . ?
C22 C27 Ru2 P2 169.80(7) . . . . ?
C26 C27 Ru2 Cl3 -143.19(8) . . . . ?
C22 C27 Ru2 Cl3 86.50(8) . . . . ?
C26 C27 Ru2 Cl4 119.05(14) . . . . ?
C22 C27 Ru2 Cl4 -11.25(19) . . . . ?
C25 C26 Ru2 C27 132.46(13) . . . . ?
C27 C26 Ru2 C24 -102.97(9) . . . . ?
C25 C26 Ru2 C24 29.48(8) . . . . ?
C27 C26 Ru2 C25 -132.46(13) . . . . ?
C27 C26 Ru2 C23 -65.65(9) . . . . ?
C25 C26 Ru2 C23 66.81(9) . . . . ?
C27 C26 Ru2 C22 -30.14(8) . . . . ?
C25 C26 Ru2 C22 102.32(9) . . . . ?
C27 C26 Ru2 P2 126.87(8) . . . . ?
C25 C26 Ru2 P2 -100.68(8) . . . . ?
C27 C26 Ru2 Cl3 44.71(9) . . . . ?
C25 C26 Ru2 Cl3 177.17(7) . . . . ?
C27 C26 Ru2 Cl4 -153.44(7) . . . . ?
C25 C26 Ru2 Cl4 -20.99(13) . . . . ?
C25 C24 Ru2 C27 -67.18(9) . . . . ?
C23 C24 Ru2 C27 63.33(9) . . . . ?
C25 C24 Ru2 C26 -29.72(8) . . . . ?
C23 C24 Ru2 C26 100.79(9) . . . . ?
C23 C24 Ru2 C25 130.51(12) . . . . ?
C25 C24 Ru2 C23 -130.51(12) . . . . ?
C25 C24 Ru2 C22 -103.66(9) . . . . ?
C23 C24 Ru2 C22 26.85(8) . . . . ?
C25 C24 Ru2 P2 43.67(10) . . . . ?
C23 C24 Ru2 P2 174.18(6) . . . . ?
C25 C24 Ru2 Cl3 -145.27(8) . . . . ?
C23 C24 Ru2 Cl3 -14.76(13) . . . . ?
C25 C24 Ru2 Cl4 125.56(8) . . . . ?
C23 C24 Ru2 Cl4 -103.93(8) . . . . ?
C24 C25 Ru2 C27 102.45(9) . . . . ?
C26 C25 Ru2 C27 -29.20(8) . . . . ?
C24 C25 Ru2 C26 131.65(13) . . . . ?
C26 C25 Ru2 C24 -131.65(13) . . . . ?
C24 C25 Ru2 C23 30.00(8) . . . . ?
C26 C25 Ru2 C23 -101.64(9) . . . . ?
C24 C25 Ru2 C22 65.11(9) . . . . ?
C26 C25 Ru2 C22 -66.53(9) . . . . ?
C24 C25 Ru2 P2 -146.29(8) . . . . ?
C26 C25 Ru2 P2 82.07(8) . . . . ?
C24 C25 Ru2 Cl3 124.73(11) . . . . ?
C26 C25 Ru2 Cl3 -6.91(17) . . . . ?
C24 C25 Ru2 Cl4 -60.33(9) . . . . ?
C26 C25 Ru2 Cl4 168.03(7) . . . . ?
C22 C23 Ru2 C27 28.91(8) . . . . ?
C24 C23 Ru2 C27 -105.88(9) . . . . ?
C22 C23 Ru2 C26 66.64(9) . . . . ?
C24 C23 Ru2 C26 -68.15(9) . . . . ?
C22 C23 Ru2 C24 134.79(13) . . . . ?
C22 C23 Ru2 C25 104.52(9) . . . . ?
C24 C23 Ru2 C25 -30.27(8) . . . . ?
C24 C23 Ru2 C22 -134.79(13) . . . . ?
C22 C23 Ru2 P2 117.87(13) . . . . ?
C24 C23 Ru2 P2 -16.92(18) . . . . ?
C22 C23 Ru2 Cl3 -53.24(9) . . . . ?
C24 C23 Ru2 Cl3 171.97(7) . . . . ?
C22 C23 Ru2 Cl4 -146.55(8) . . . . ?
C24 C23 Ru2 Cl4 78.67(8) . . . . ?
C23 C22 Ru2 C27 -133.24(13) . . . . ?
C28 C22 Ru2 C27 108.82(15) . . . . ?
C23 C22 Ru2 C26 -102.69(9) . . . . ?
C27 C22 Ru2 C26 30.55(8) . . . . ?
C28 C22 Ru2 C26 139.36(14) . . . . ?
C23 C22 Ru2 C24 -27.92(9) . . . . ?
C27 C22 Ru2 C24 105.32(9) . . . . ?
C28 C22 Ru2 C24 -145.87(14) . . . . ?
C23 C22 Ru2 C25 -65.03(9) . . . . ?
C27 C22 Ru2 C25 68.21(9) . . . . ?
C28 C22 Ru2 C25 177.03(13) . . . . ?
C27 C22 Ru2 C23 133.24(13) . . . . ?
C28 C22 Ru2 C23 -117.95(16) . . . . ?
C23 C22 Ru2 P2 -151.67(7) . . . . ?
C27 C22 Ru2 P2 -18.43(12) . . . . ?
C28 C22 Ru2 P2 90.39(14) . . . . ?
C23 C22 Ru2 Cl3 132.52(8) . . . . ?
C27 C22 Ru2 Cl3 -94.24(8) . . . . ?
C28 C22 Ru2 Cl3 14.57(12) . . . . ?
C23 C22 Ru2 Cl4 42.89(10) . . . . ?
C27 C22 Ru2 Cl4 176.13(7) . . . . ?
C28 C22 Ru2 Cl4 -75.05(13) . . . . ?
C27 Ru2 P2 C16 102.49(7) . . . . ?
C26 Ru2 P2 C16 70.32(7) . . . . ?
C24 Ru2 P2 C16 7.65(8) . . . . ?
C25 Ru2 P2 C16 32.79(7) . . . . ?
C23 Ru2 P2 C16 20.41(15) . . . . ?
C22 Ru2 P2 C16 114.48(9) . . . . ?
Cl3 Ru2 P2 C16 -167.83(6) . . . . ?
Cl4 Ru2 P2 C16 -77.22(6) . . . . ?
C27 Ru2 P2 C18 -16.97(7) . . . . ?
C26 Ru2 P2 C18 -49.13(7) . . . . ?
C24 Ru2 P2 C18 -111.81(7) . . . . ?
C25 Ru2 P2 C18 -86.66(7) . . . . ?
C23 Ru2 P2 C18 -99.04(14) . . . . ?
C22 Ru2 P2 C18 -4.97(9) . . . . ?
Cl3 Ru2 P2 C18 72.72(6) . . . . ?
Cl4 Ru2 P2 C18 163.33(6) . . . . ?
C27 Ru2 P2 C17 -136.44(7) . . . . ?
C26 Ru2 P2 C17 -168.60(7) . . . . ?
C24 Ru2 P2 C17 128.72(8) . . . . ?
C25 Ru2 P2 C17 153.87(7) . . . . ?
C23 Ru2 P2 C17 141.49(14) . . . . ?
C22 Ru2 P2 C17 -124.44(9) . . . . ?
Cl3 Ru2 P2 C17 -46.75(6) . . . . ?
Cl4 Ru2 P2 C17 43.86(6) . . . . ?
O2 C29 N8 C28 3.5(2) . . . . ?
C30 C29 N8 C28 -176.18(13) . . . . ?
C22 C28 N8 C29 102.85(16) . . . . ?
C19 N6 C16 P2 60.80(16) . . . . ?
C20 N6 C16 P2 -60.37(15) . . . . ?
C18 P2 C16 N6 -49.91(12) . . . . ?
C17 P2 C16 N6 50.05(12) . . . . ?
Ru2 P2 C16 N6 -178.66(9) . . . . ?
C20 N5 C17 P2 59.96(14) . . . . ?
C21 N5 C17 P2 -61.09(15) . . . . ?
C16 P2 C17 N5 -49.72(12) . . . . ?
C18 P2 C17 N5 50.83(12) . . . . ?
Ru2 P2 C17 N5 179.74(8) . . . . ?
C19 N7 C18 P2 -60.13(14) . . . . ?
C21 N7 C18 P2 60.84(14) . . . . ?
C16 P2 C18 N7 49.56(12) . . . . ?
C17 P2 C18 N7 -50.79(12) . . . . ?
Ru2 P2 C18 N7 178.93(8) . . . . ?
C20 N6 C19 N7 53.89(17) . . . . ?
C16 N6 C19 N7 -68.51(17) . . . . ?
C18 N7 C19 N6 68.17(16) . . . . ?
C21 N7 C19 N6 -54.07(16) . . . . ?
C21 N5 C20 N6 55.27(17) . . . . ?
C17 N5 C20 N6 -67.48(17) . . . . ?
C19 N6 C20 N5 -54.80(17) . . . . ?
C16 N6 C20 N5 67.46(17) . . . . ?
C20 N5 C21 N7 -55.29(17) . . . . ?
C17 N5 C21 N7 67.68(18) . . . . ?
C19 N7 C21 N5 54.99(17) . . . . ?
C18 N7 C21 N5 -67.31(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.080
