# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_general
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H40 Cl N2 O Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C40 H42 Cl3 F6 N2 O P Ru'
_chemical_formula_weight         919.15

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   12.3597(9)
_cell_length_b                   11.3107(7)
_cell_length_c                   14.8410(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.960(5)
_cell_angle_gamma                90.00
_cell_volume                     1984.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      5.17
_cell_measurement_theta_max      28.35

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_special_details           
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire2'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_detector_area_resol_mean 8.2492
_diffrn_standards_number         18065
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18065
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.17
_diffrn_reflns_theta_max         30.91
_reflns_number_total             9895
_reflns_number_gt                7906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XCALIBUR (Kuma4CCD) diffractometer'
_computing_cell_refinement       'CRYSALIS (CCD 171.24) software'
_computing_data_reduction        'CRYSALIS (CCD 171.24) software'
_computing_structure_solution    'Sir97 (Giacovazzo)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_chemical_absolute_configuration ad
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_number_reflns         9895
_refine_ls_number_parameters     483
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.006

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
Ru Ru 0.22788(2) 0.26825(3) 0.089886(18) 0.03588(9) Uani 1 1 d . . .
N1 N 0.3754(3) 0.3579(4) 0.1607(3) 0.0455(9) Uani 1 1 d . . .
N2 N 0.2144(2) 0.2838(5) 0.23513(19) 0.0377(9) Uani 1 1 d . . .
O1 O 0.4822(3) 0.4316(4) 0.2989(3) 0.0681(12) Uani 1 1 d . . .
Cl1 Cl 0.16207(11) 0.46791(12) 0.04997(9) 0.0516(3) Uani 1 1 d . . .
P P 0.60155(15) 0.03044(19) 0.34641(12) 0.0782(5) Uani 1 1 d D . .
C1 C 0.3045(4) 0.1769(5) -0.0037(3) 0.0459(11) Uani 1 1 d . . .
H1 H 0.3696 0.1962 -0.0199 0.063(8) Uiso 1 1 calc R . .
C2 C 0.2034(4) 0.2190(5) -0.0585(3) 0.0519(13) Uani 1 1 d . . .
C3 C 0.1040(4) 0.1885(5) -0.0305(3) 0.0520(12) Uani 1 1 d . . .
H3 H 0.0337 0.2180 -0.0645 0.063(8) Uiso 1 1 calc R . .
C4 C 0.1125(4) 0.1159(5) 0.0463(3) 0.0462(12) Uani 1 1 d . . .
H4 H 0.0475 0.0944 0.0617 0.063(8) Uiso 1 1 calc R . .
C5 C 0.2188(4) 0.0741(5) 0.1015(3) 0.0472(11) Uani 1 1 d . . .
C6 C 0.3153(4) 0.1045(5) 0.0774(3) 0.0500(12) Uani 1 1 d . . .
H6 H 0.3860 0.0783 0.1135 0.063(8) Uiso 1 1 calc R . .
C7 C 0.2281(5) -0.0041(6) 0.1867(4) 0.0670(15) Uani 1 1 d . . .
H7A H 0.2252 -0.0856 0.1682 0.118(9) Uiso 1 1 calc R . .
H7B H 0.1665 0.0127 0.2119 0.118(9) Uiso 1 1 calc R . .
H7C H 0.2985 0.0113 0.2338 0.118(9) Uiso 1 1 calc R . .
C8 C 0.1985(6) 0.2980(6) -0.1441(3) 0.076(2) Uani 1 1 d . . .
H8 H 0.2480 0.3663 -0.1222 0.076(27) Uiso 1 1 calc R . .
C9 C 0.2470(7) 0.2249(7) -0.2123(4) 0.095(3) Uani 1 1 d . . .
H9A H 0.2454 0.2719 -0.2665 0.118(9) Uiso 1 1 calc R . .
H9B H 0.2019 0.1552 -0.2318 0.118(9) Uiso 1 1 calc R . .
H9C H 0.3236 0.2025 -0.1806 0.118(9) Uiso 1 1 calc R . .
C10 C 0.0887(9) 0.3405(9) -0.1925(5) 0.125(4) Uani 1 1 d . . .
H10A H 0.0927 0.3884 -0.2449 0.118(9) Uiso 1 1 calc R . .
H10B H 0.0603 0.3871 -0.1503 0.118(9) Uiso 1 1 calc R . .
H10C H 0.0391 0.2748 -0.2150 0.118(9) Uiso 1 1 calc R . .
C11 C 0.3922(4) 0.3682(5) 0.2492(3) 0.0492(12) Uani 1 1 d . . .
C12 C 0.3154(4) 0.3136(5) 0.2953(3) 0.0470(12) Uani 1 1 d . . .
C13 C 0.3497(4) 0.2840(7) 0.3908(3) 0.0574(15) Uani 1 1 d . . .
H13 H 0.4203 0.3078 0.4288 0.097(8) Uiso 1 1 calc R . .
C14 C 0.2803(5) 0.2208(5) 0.4280(3) 0.0569(14) Uani 1 1 d . . .
C15 C 0.1668(4) 0.2015(5) 0.3711(3) 0.0437(10) Uani 1 1 d U . .
C16 C 0.1360(3) 0.2391(4) 0.2737(2) 0.0394(12) Uani 1 1 d . . .
C17 C 0.0217(3) 0.2262(4) 0.2174(3) 0.0454(12) Uani 1 1 d . . .
C18 C -0.0458(4) 0.1526(5) 0.2520(4) 0.0532(13) Uani 1 1 d . . .
H18 H -0.1134 0.1252 0.2112 0.097(8) Uiso 1 1 calc R . .
C19 C -0.0163(5) 0.1181(5) 0.3453(4) 0.0604(14) Uani 1 1 d . . .
H19 H -0.0648 0.0687 0.3654 0.097(8) Uiso 1 1 calc R . .
C20 C 0.0805(5) 0.1537(5) 0.4081(4) 0.0557(14) Uani 1 1 d U . .
C21 C 0.0807(7) 0.1672(6) 0.5104(4) 0.085(2) Uani 1 1 d . . .
H21A H 0.0268 0.1118 0.5228 0.159(13) Uiso 1 1 calc R . .
H21B H 0.1550 0.1465 0.5512 0.159(13) Uiso 1 1 calc R . .
C22 C 0.0514(8) 0.2899(10) 0.5349(4) 0.119(3) Uani 1 1 d . . .
H22A H 0.0008 0.2839 0.5739 0.159(13) Uiso 1 1 calc R . .
H22B H 0.1200 0.3286 0.5720 0.159(13) Uiso 1 1 calc R . .
C23 C -0.0031(7) 0.3650(7) 0.4517(4) 0.082(2) Uani 1 1 d . . .
C24 C -0.1137(6) 0.3481(7) 0.3956(4) 0.0765(19) Uani 1 1 d . . .
H24 H -0.1665 0.3132 0.4208 0.097(8) Uiso 1 1 calc R . .
C25 C -0.1445(5) 0.3827(6) 0.3039(5) 0.0688(17) Uani 1 1 d . . .
H25 H -0.2188 0.3714 0.2669 0.097(8) Uiso 1 1 calc R . .
C26 C -0.0671(6) 0.4344(6) 0.2644(5) 0.0674(17) Uani 1 1 d . . .
C27 C 0.0332(7) 0.4702(7) 0.3251(7) 0.086(2) Uani 1 1 d . . .
H27 H 0.0797 0.5201 0.3030 0.097(8) Uiso 1 1 calc R . .
C28 C 0.0666(6) 0.4361(8) 0.4143(8) 0.094(3) Uani 1 1 d . . .
H28 H 0.1372 0.4595 0.4527 0.097(8) Uiso 1 1 calc R . .
C29 C -0.0804(8) 0.4204(9) 0.1611(5) 0.0566(4) Uani 1 1 d . . .
H29A H -0.0422 0.4856 0.1408 0.159(13) Uiso 1 1 calc R . .
H29B H -0.1602 0.4259 0.1269 0.159(13) Uiso 1 1 calc R . .
C30 C -0.0347(4) 0.3055(5) 0.1344(3) 0.0566(17) Uani 1 1 d . . .
H30A H 0.0198 0.3237 0.1007 0.159(13) Uiso 1 1 calc R . .
H30B H -0.0964 0.2623 0.0917 0.159(13) Uiso 1 1 calc R . .
C31 C 0.4599(4) 0.4321(5) 0.1332(4) 0.0567(13) Uani 1 1 d . . .
H31 H 0.4216 0.4985 0.0943 0.051(14) Uiso 1 1 calc R . .
C32 C 0.5248(4) 0.3616(5) 0.0797(4) 0.0497(12) Uani 1 1 d . . .
C33 C 0.5862(3) 0.2624(8) 0.1177(3) 0.0607(12) Uani 1 1 d . . .
H33 H 0.5903 0.2393 0.1787 0.095(10) Uiso 1 1 calc R . .
C34 C 0.6421(4) 0.1965(6) 0.0656(5) 0.0678(16) Uani 1 1 d . . .
H34 H 0.6822 0.1291 0.0918 0.095(10) Uiso 1 1 calc R . .
C35 C 0.6385(5) 0.2301(6) -0.0241(5) 0.0715(19) Uani 1 1 d . . .
H35 H 0.6790 0.1882 -0.0574 0.095(10) Uiso 1 1 calc R . .
C36 C 0.5748(6) 0.3256(7) -0.0640(5) 0.0754(19) Uani 1 1 d . . .
H36 H 0.5679 0.3453 -0.1263 0.095(10) Uiso 1 1 calc R . .
C37 C 0.5189(5) 0.3952(6) -0.0113(5) 0.0721(17) Uani 1 1 d . . .
H37 H 0.4788 0.4625 -0.0377 0.095(10) Uiso 1 1 calc R . .
C38 C 0.5336(5) 0.4792(7) 0.2310(5) 0.080(2) Uani 1 1 d . . .
H38A H 0.6111 0.4522 0.2441 0.12(2) Uiso 1 1 calc R . .
H38B H 0.5332 0.5649 0.2322 0.12(2) Uiso 1 1 calc R . .
C39 C 0.3331(6) 0.1591(7) 0.5222(4) 0.089(2) Uani 1 1 d . . .
H39A H 0.4115 0.1435 0.5294 0.121(16) Uiso 1 1 calc R . .
H39B H 0.2944 0.0859 0.5238 0.121(16) Uiso 1 1 calc R . .
H39C H 0.3265 0.2091 0.5726 0.121(16) Uiso 1 1 calc R . .
C40 C 0.3342(7) -0.254(2) 0.3753(9) 0.241(11) Uani 1 1 d . . .
H40A H 0.3606 -0.3089 0.4272 0.290 Uiso 1 1 calc R . .
H40B H 0.3978 -0.2054 0.3720 0.290 Uiso 1 1 calc R . .
Cl2 Cl 0.2762(3) -0.3383(3) 0.2608(2) 0.1381(9) Uani 1 1 d . . .
Cl3 Cl 0.2327(3) -0.1676(4) 0.3940(2) 0.1738(15) Uani 1 1 d . . .
F1A F 0.6201(12) 0.0173(13) 0.2433(7) 0.1431(16) Uiso 0.50 1 d PD A 1
F2A F 0.6715(10) 0.1500(11) 0.3568(8) 0.1431(16) Uiso 0.50 1 d PD A 1
F3A F 0.5351(10) -0.0930(11) 0.3185(8) 0.1431(16) Uiso 0.50 1 d PD A 1
F4A F 0.4913(10) 0.1025(13) 0.2935(9) 0.1431(16) Uiso 0.50 1 d PD A 1
F5A F 0.7211(9) -0.0323(13) 0.3831(8) 0.1431(16) Uiso 0.50 1 d PD A 1
F6A F 0.5775(12) 0.0343(12) 0.4430(7) 0.1431(16) Uiso 0.50 1 d PD A 1
F6B F 0.5779(14) 0.1734(12) 0.3423(10) 0.177(2) Uiso 0.50 1 d PD A 2
F1B F 0.6986(12) 0.0579(15) 0.2994(10) 0.177(2) Uiso 0.50 1 d PD A 2
F4B F 0.5254(13) 0.0122(17) 0.2424(9) 0.177(2) Uiso 0.50 1 d PD A 2
F5B F 0.6524(13) -0.1023(13) 0.3691(10) 0.177(2) Uiso 0.50 1 d PD A 2
F3B F 0.4963(11) 0.0120(15) 0.3823(10) 0.177(2) Uiso 0.50 1 d PD A 2
F2B F 0.6792(13) 0.0432(15) 0.4508(8) 0.177(2) Uiso 0.50 1 d PD A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.03471(14) 0.03397(19) 0.04040(13) -0.0010(2) 0.01320(10) 0.0002(2)
N1 0.0361(19) 0.042(3) 0.062(2) -0.0035(18) 0.0212(16) -0.0010(16)
N2 0.0336(14) 0.043(3) 0.0359(13) -0.0053(19) 0.0094(11) -0.0005(19)
O1 0.0452(18) 0.065(3) 0.083(2) -0.021(2) 0.0011(17) -0.0290(18)
Cl1 0.0503(7) 0.0403(8) 0.0648(7) 0.0049(6) 0.0178(6) 0.0050(6)
P 0.0688(10) 0.0824(15) 0.0735(9) 0.0080(9) 0.0052(7) 0.0165(9)
C1 0.055(3) 0.034(3) 0.054(2) -0.004(2) 0.025(2) -0.001(2)
C2 0.074(3) 0.042(3) 0.042(2) -0.0079(19) 0.020(2) -0.006(2)
C3 0.052(3) 0.049(4) 0.051(2) -0.006(2) 0.009(2) 0.001(2)
C4 0.045(3) 0.046(4) 0.052(2) -0.013(2) 0.021(2) -0.015(2)
C5 0.056(3) 0.030(3) 0.058(3) -0.008(2) 0.020(2) -0.003(2)
C6 0.050(3) 0.040(3) 0.063(3) -0.004(2) 0.020(2) 0.003(2)
C7 0.102(4) 0.037(4) 0.075(3) 0.009(3) 0.044(3) 0.001(3)
C8 0.126(5) 0.060(6) 0.042(2) 0.001(2) 0.024(3) -0.005(4)
C9 0.128(6) 0.108(8) 0.065(3) 0.007(3) 0.051(4) 0.014(4)
C10 0.200(9) 0.110(8) 0.067(4) 0.032(4) 0.041(5) 0.066(7)
C11 0.035(2) 0.044(4) 0.064(3) -0.005(2) 0.007(2) -0.0005(19)
C12 0.042(2) 0.051(4) 0.046(2) -0.0073(19) 0.0094(18) 0.0022(19)
C13 0.054(2) 0.061(5) 0.0456(19) 0.003(3) -0.0029(17) -0.001(3)
C14 0.075(3) 0.053(4) 0.038(2) -0.0019(19) 0.007(2) 0.011(2)
C15 0.062(3) 0.032(3) 0.040(2) 0.0014(18) 0.0179(19) 0.004(2)
C16 0.047(2) 0.036(4) 0.0355(16) -0.0024(16) 0.0134(15) 0.0055(17)
C17 0.041(2) 0.049(4) 0.053(2) 0.0039(19) 0.0227(18) 0.0046(18)
C18 0.050(3) 0.039(4) 0.074(3) 0.000(3) 0.022(2) 0.003(2)
C19 0.082(4) 0.041(4) 0.066(3) 0.003(3) 0.035(3) -0.010(3)
C20 0.082(4) 0.037(4) 0.056(3) 0.010(2) 0.032(3) 0.003(3)
C21 0.148(6) 0.061(5) 0.061(3) 0.005(3) 0.057(4) -0.025(5)
C22 0.183(8) 0.117(10) 0.054(3) -0.015(5) 0.029(4) 0.022(7)
C23 0.101(5) 0.085(6) 0.057(3) -0.024(3) 0.016(3) 0.037(4)
C24 0.085(4) 0.082(5) 0.078(4) -0.012(3) 0.048(4) 0.004(4)
C25 0.048(3) 0.066(5) 0.097(4) -0.018(3) 0.028(3) 0.010(3)
C26 0.085(4) 0.038(4) 0.091(4) 0.015(3) 0.043(4) 0.021(3)
C27 0.090(5) 0.036(4) 0.145(7) -0.013(4) 0.056(5) 0.002(4)
C28 0.070(4) 0.062(6) 0.142(7) -0.055(5) 0.018(5) 0.000(4)
C29 0.036(2) 0.078(5) 0.056(2) 0.016(2) 0.0133(18) 0.004(2)
C30 0.036(2) 0.078(5) 0.056(2) 0.016(2) 0.0133(18) 0.004(2)
C31 0.037(2) 0.046(4) 0.090(3) -0.004(3) 0.023(2) -0.002(2)
C32 0.036(2) 0.047(4) 0.069(3) 0.005(2) 0.020(2) -0.006(2)
C33 0.040(2) 0.058(4) 0.081(3) 0.005(4) 0.0135(18) -0.001(4)
C34 0.041(3) 0.050(4) 0.108(4) -0.012(3) 0.014(3) 0.002(2)
C35 0.062(3) 0.051(5) 0.118(5) -0.025(3) 0.052(3) -0.012(3)
C36 0.087(4) 0.062(5) 0.097(4) -0.011(4) 0.057(4) -0.026(4)
C37 0.060(3) 0.058(5) 0.110(5) 0.017(3) 0.044(3) -0.010(3)
C38 0.056(3) 0.064(5) 0.121(5) -0.035(4) 0.030(3) -0.013(3)
C39 0.117(5) 0.088(6) 0.045(3) 0.010(3) -0.003(3) -0.003(4)
C40 0.079(5) 0.44(3) 0.193(11) 0.179(18) 0.027(6) 0.042(12)
Cl2 0.166(2) 0.106(2) 0.156(2) 0.0079(17) 0.0697(18) 0.0107(18)
Cl3 0.217(3) 0.203(4) 0.135(2) 0.021(2) 0.104(2) 0.043(3)

_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
Ru N1 2.083(4) . ?
Ru C1 2.159(4) . ?
Ru C6 2.179(5) . ?
Ru C3 2.180(5) . ?
Ru C2 2.205(4) . ?
Ru C5 2.209(5) . ?
Ru C4 2.210(5) . ?
Ru N2 2.217(3) . ?
Ru Cl1 2.4148(14) . ?
N1 C11 1.274(6) . ?
N1 C31 1.488(6) . ?
N2 C12 1.349(5) . ?
N2 C16 1.360(5) . ?
O1 C11 1.348(6) . ?
O1 C38 1.444(8) . ?
P F6A 1.548(10) . ?
P F3B 1.558(12) . ?
P F4B 1.569(12) . ?
P F2B 1.573(11) . ?
P F2A 1.588(11) . ?
P F1B 1.584(12) . ?
P F4A 1.585(11) . ?
P F5A 1.586(11) . ?
P F3A 1.611(11) . ?
P F1A 1.618(9) . ?
P F5B 1.625(13) . ?
P F6B 1.641(13) . ?
C1 C2 1.362(7) . ?
C1 C6 1.431(7) . ?
C2 C3 1.448(7) . ?
C2 C8 1.541(7) . ?
C3 C4 1.383(7) . ?
C4 C5 1.411(7) . ?
C5 C6 1.385(6) . ?
C5 C7 1.520(7) . ?
C8 C10 1.421(10) . ?
C8 C9 1.556(9) . ?
C11 C12 1.458(7) . ?
C12 C13 1.397(6) . ?
C13 C14 1.352(8) . ?
C14 C15 1.427(7) . ?
C14 C39 1.529(7) . ?
C15 C20 1.440(7) . ?
C15 C16 1.446(5) . ?
C16 C17 1.424(6) . ?
C17 C18 1.380(7) . ?
C17 C30 1.518(6) . ?
C18 C19 1.381(8) . ?
C19 C20 1.346(8) . ?
C20 C21 1.525(7) . ?
C21 C22 1.506(13) . ?
C22 C23 1.489(11) . ?
C23 C24 1.391(10) . ?
C23 C28 1.406(12) . ?
C24 C25 1.360(9) . ?
C25 C26 1.389(9) . ?
C26 C27 1.364(10) . ?
C26 C29 1.502(10) . ?
C27 C28 1.324(12) . ?
C29 C30 1.516(10) . ?
C31 C32 1.509(7) . ?
C31 C38 1.565(8) . ?
C32 C37 1.384(8) . ?
C32 C33 1.379(9) . ?
C33 C34 1.394(9) . ?
C34 C35 1.372(9) . ?
C35 C36 1.366(9) . ?
C36 C37 1.424(9) . ?
C40 Cl3 1.675(18) . ?
C40 Cl2 1.90(2) . ?

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 Ru C1 94.23(16) . . ?
N1 Ru C6 94.22(18) . . ?
C1 Ru C6 38.51(19) . . ?
N1 Ru C3 156.48(17) . . ?
C1 Ru C3 67.03(18) . . ?
C6 Ru C3 80.0(2) . . ?
N1 Ru C2 118.15(17) . . ?
C1 Ru C2 36.37(19) . . ?
C6 Ru C2 68.14(19) . . ?
C3 Ru C2 38.57(18) . . ?
N1 Ru C5 120.13(17) . . ?
C1 Ru C5 67.44(18) . . ?
C6 Ru C5 36.80(17) . . ?
C3 Ru C5 67.20(19) . . ?
C2 Ru C5 80.28(19) . . ?
N1 Ru C4 157.27(18) . . ?
C1 Ru C4 78.76(18) . . ?
C6 Ru C4 66.8(2) . . ?
C3 Ru C4 36.72(19) . . ?
C2 Ru C4 67.76(18) . . ?
C5 Ru C4 37.24(19) . . ?
N1 Ru N2 76.93(14) . . ?
C1 Ru N2 146.64(18) . . ?
C6 Ru N2 109.26(18) . . ?
C3 Ru N2 126.55(16) . . ?
C2 Ru N2 164.52(17) . . ?
C5 Ru N2 89.05(18) . . ?
C4 Ru N2 96.99(17) . . ?
N1 Ru Cl1 81.44(12) . . ?
C1 Ru Cl1 117.97(14) . . ?
C6 Ru Cl1 156.05(13) . . ?
C3 Ru Cl1 94.61(15) . . ?
C2 Ru Cl1 93.03(15) . . ?
C5 Ru Cl1 158.11(14) . . ?
C4 Ru Cl1 121.01(16) . . ?
N2 Ru Cl1 92.79(14) . . ?
C11 N1 C31 108.4(4) . . ?
C11 N1 Ru 114.8(3) . . ?
C31 N1 Ru 135.9(3) . . ?
C12 N2 C16 116.8(3) . . ?
C12 N2 Ru 110.2(2) . . ?
C16 N2 Ru 130.2(3) . . ?
C11 O1 C38 106.1(4) . . ?
C2 C1 C6 123.1(4) . . ?
C2 C1 Ru 73.6(3) . . ?
C6 C1 Ru 71.5(3) . . ?
C1 C2 C3 116.9(4) . . ?
C1 C2 C8 120.2(5) . . ?
C3 C2 C8 122.9(5) . . ?
C1 C2 Ru 70.0(3) . . ?
C3 C2 Ru 69.8(2) . . ?
C8 C2 Ru 129.7(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 Ru 72.8(3) . . ?
C2 C3 Ru 71.6(3) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 Ru 70.5(3) . . ?
C5 C4 Ru 71.3(3) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 C7 119.8(5) . . ?
C4 C5 C7 120.7(4) . . ?
C6 C5 Ru 70.4(3) . . ?
C4 C5 Ru 71.4(3) . . ?
C7 C5 Ru 130.5(4) . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 Ru 72.8(3) . . ?
C1 C6 Ru 70.0(3) . . ?
C10 C8 C2 114.5(6) . . ?
C10 C8 C9 110.1(5) . . ?
C2 C8 C9 107.3(5) . . ?
N1 C11 O1 118.3(5) . . ?
N1 C11 C12 120.8(4) . . ?
O1 C11 C12 121.0(4) . . ?
N2 C12 C13 124.1(5) . . ?
N2 C12 C11 113.5(4) . . ?
C13 C12 C11 122.1(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 C39 117.6(5) . . ?
C15 C14 C39 123.7(5) . . ?
C14 C15 C20 122.7(4) . . ?
C14 C15 C16 118.3(4) . . ?
C20 C15 C16 118.9(4) . . ?
N2 C16 C17 119.8(3) . . ?
N2 C16 C15 121.2(4) . . ?
C17 C16 C15 119.0(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C30 118.3(4) . . ?
C16 C17 C30 123.9(4) . . ?
C17 C18 C19 122.1(5) . . ?
C20 C19 C18 122.1(5) . . ?
C19 C20 C15 117.1(4) . . ?
C19 C20 C21 117.5(5) . . ?
C15 C20 C21 123.8(5) . . ?
C22 C21 C20 113.7(6) . . ?
C23 C22 C21 114.1(5) . . ?
C24 C23 C28 116.8(7) . . ?
C24 C23 C22 123.1(9) . . ?
C28 C23 C22 118.3(8) . . ?
C25 C24 C23 120.0(6) . . ?
C24 C25 C26 121.2(6) . . ?
C27 C26 C25 116.9(7) . . ?
C27 C26 C29 120.9(7) . . ?
C25 C26 C29 120.2(7) . . ?
C28 C27 C26 122.2(8) . . ?
C27 C28 C23 120.9(7) . . ?
C26 C29 C30 114.8(5) . . ?
C29 C30 C17 114.3(4) . . ?
N1 C31 C32 111.7(5) . . ?
N1 C31 C38 101.7(4) . . ?
C32 C31 C38 114.3(4) . . ?
C37 C32 C33 119.2(5) . . ?
C37 C32 C31 118.9(5) . . ?
C33 C32 C31 121.9(5) . . ?
C32 C33 C34 120.8(5) . . ?
C35 C34 C33 120.5(6) . . ?
C36 C35 C34 119.5(6) . . ?
C35 C36 C37 120.6(6) . . ?
C32 C37 C36 119.3(7) . . ?
O1 C38 C31 105.4(4) . . ?
Cl3 C40 Cl2 109.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.91
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 902347'