# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                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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data_d13220

_audit_creation_method           SHELXL-2013

# start Validation Reply Form
_vrf_PLAT410_d13220              
;
PROBLEM: Short Intra H...H Contact  H41A   ..  H36C    ..       1.81 Ang.  
RESPONSE: The short contact involves the H atoms of 
the minor component of disorder ca. 26%. None of the other cyclohexane
rings show signs of disorder. 
;
_vrf_PLAT411_d13220              
;
PROBLEM: Short Inter H...H Contact  H53A   ..  H33D    ..       1.87 Ang.  
RESPONSE: see above
;
# end Validation Reply Form


_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H79 Cl F3 N3 P2 Ru'
_chemical_formula_weight         1013.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   47.5913(18)
_cell_length_b                   12.0866(4)
_cell_length_c                   18.8343(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.133(2)
_cell_angle_gamma                90
_cell_volume                     10235.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    8645
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      66.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             4288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.934
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32954
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.787
_diffrn_reflns_theta_max         66.659
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             8813
_reflns_number_gt                7472
_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+23.6096P] 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         8813
_refine_ls_number_parameters     603
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.017
_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 0.11820(2) 0.85654(2) 0.11009(2) 0.01739(7) Uani 1 1 d . . . . .
Cl1 Cl 0.11681(2) 0.94827(6) -0.00903(4) 0.02773(15) Uani 1 1 d . . . . .
P1 P 0.07371(2) 0.76056(6) 0.04562(4) 0.02384(16) Uani 1 1 d D . . . .
P2 P 0.16829(2) 0.92201(6) 0.16338(4) 0.02126(15) Uani 1 1 d . . . . .
C17 C 0.07656(8) 1.2809(3) 0.1263(2) 0.0512(10) Uani 0.883(7) 1 d D . P A 1
F1 F 0.06717(11) 1.3532(2) 0.1661(3) 0.1029(18) Uani 0.883(7) 1 d D . P A 1
F2 F 0.05651(8) 1.2796(2) 0.05905(19) 0.0957(16) Uani 0.883(7) 1 d D . P A 1
F3 F 0.10034(6) 1.3330(2) 0.1197(2) 0.0823(13) Uani 0.883(7) 1 d D . P A 1
C17A C 0.07656(8) 1.2809(3) 0.1263(2) 0.0512(10) Uani 0.117(7) 1 d D . P A 2
F1A F 0.0965(3) 1.3507(15) 0.1684(13) 0.113(12) Uiso 0.117(7) 1 d D . P A 2
F2A F 0.05055(19) 1.3276(11) 0.1154(10) 0.033(5) Uiso 0.117(7) 1 d D . P A 2
F3A F 0.0820(5) 1.288(2) 0.0612(7) 0.112(12) Uiso 0.117(7) 1 d D . P A 2
N1 N 0.12178(5) 0.69085(19) 0.24546(13) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.11328(6) 0.6911(2) 0.30724(14) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.10394(5) 0.7937(2) 0.30962(13) 0.0267(5) Uani 1 1 d . . . . .
C1 C 0.11748(6) 0.7896(2) 0.20669(15) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.13240(7) 0.5855(2) 0.22751(17) 0.0313(7) Uani 1 1 d . . . . .
H2A H 0.1358 0.5926 0.1785 0.038 Uiso 1 1 calc R U . . .
H2B H 0.1166 0.5295 0.2215 0.038 Uiso 1 1 calc R U . . .
C3 C 0.16079(7) 0.5435(3) 0.28514(18) 0.0343(7) Uani 1 1 d . . . . .
C4 C 0.17014(9) 0.4377(3) 0.2761(2) 0.0577(11) Uani 1 1 d . . . . .
H4A H 0.1585 0.3929 0.2357 0.069 Uiso 1 1 calc R U . . .
C5 C 0.19658(10) 0.3967(4) 0.3259(3) 0.0756(14) Uani 1 1 d . . . . .
H5A H 0.2030 0.3243 0.3193 0.091 Uiso 1 1 calc R U . . .
C6 C 0.21330(9) 0.4609(4) 0.3847(3) 0.0637(12) Uani 1 1 d . . . . .
H6A H 0.2313 0.4328 0.4187 0.076 Uiso 1 1 calc R U . . .
C7 C 0.20406(8) 0.5650(3) 0.3942(2) 0.0519(10) Uani 1 1 d . . . . .
H7A H 0.2156 0.6092 0.4351 0.062 Uiso 1 1 calc R U . . .
C8 C 0.17784(7) 0.6065(3) 0.3442(2) 0.0420(8) Uani 1 1 d . . . . .
H8A H 0.1716 0.6793 0.3509 0.050 Uiso 1 1 calc R U . . .
C9 C 0.09235(8) 0.8227(3) 0.37002(18) 0.0423(8) Uani 1 1 d . . . . .
H9A H 0.0935 0.7581 0.4023 0.063 Uiso 1 1 calc R U . . .
H9B H 0.0716 0.8465 0.3484 0.063 Uiso 1 1 calc R U . . .
H9C H 0.1042 0.8831 0.3999 0.063 Uiso 1 1 calc R U . . .
C10 C 0.10601(6) 0.8559(2) 0.25174(15) 0.0237(6) Uani 1 1 d . . . . .
C11 C 0.09744(6) 0.9674(2) 0.22755(16) 0.0256(6) Uani 1 1 d . . . . .
C12 C 0.08891(7) 1.0509(2) 0.26707(19) 0.0328(7) Uani 1 1 d . U . . .
H12A H 0.0878 1.0370 0.3157 0.039 Uiso 1 1 calc R U . . .
C13 C 0.08209(7) 1.1547(3) 0.2347(2) 0.0410(8) Uani 1 1 d . U . . .
H13A H 0.0767 1.2138 0.2608 0.049 Uiso 1 1 calc R U . . .
C14 C 0.08343(7) 1.1693(3) 0.1617(2) 0.0371(8) Uani 1 1 d . U . . .
C15 C 0.09215(7) 1.0868(2) 0.12331(18) 0.0324(7) Uani 1 1 d . U . . .
H15A H 0.0924 1.1012 0.0740 0.039 Uiso 1 1 calc R U . . .
C16 C 0.10065(6) 0.9820(2) 0.15496(17) 0.0298(7) Uani 1 1 d . . . . .
C21 C 0.05207(6) 0.7000(2) 0.10234(17) 0.0295(7) Uani 1 1 d . . . . .
H21A H 0.0673 0.6746 0.1500 0.035 Uiso 1 1 calc R U . . .
C22 C 0.03245(7) 0.5977(3) 0.0716(2) 0.0380(8) Uani 1 1 d . . . . .
H22A H 0.0167 0.6171 0.0239 0.046 Uiso 1 1 calc R U . . .
H22B H 0.0448 0.5381 0.0609 0.046 Uiso 1 1 calc R U . . .
C23 C 0.01810(8) 0.5563(3) 0.1284(2) 0.0446(9) Uani 1 1 d . . . . .
H23A H 0.0050 0.4926 0.1067 0.053 Uiso 1 1 calc R U . . .
H23B H 0.0338 0.5305 0.1743 0.053 Uiso 1 1 calc R U . . .
C24 C 0.00007(7) 0.6460(3) 0.1490(2) 0.0431(8) Uani 1 1 d . . . . .
H24A H -0.0087 0.6170 0.1861 0.052 Uiso 1 1 calc R U . . .
H24B H -0.0164 0.6691 0.1037 0.052 Uiso 1 1 calc R U . . .
C25 C 0.01978(7) 0.7455(3) 0.18210(18) 0.0384(8) Uani 1 1 d . . . . .
H25A H 0.0354 0.7235 0.2292 0.046 Uiso 1 1 calc R U . . .
H25B H 0.0077 0.8045 0.1942 0.046 Uiso 1 1 calc R U . . .
C26 C 0.03423(6) 0.7894(3) 0.12624(17) 0.0309(7) Uani 1 1 d . . . . .
H26A H 0.0476 0.8517 0.1495 0.037 Uiso 1 1 calc R U . . .
H26B H 0.0186 0.8179 0.0812 0.037 Uiso 1 1 calc R U . . .
C31 C 0.08873(9) 0.6339(3) 0.0156(3) 0.0251(9) Uani 0.741(4) 1 d D U P B 1
H31A H 0.0926 0.5791 0.0574 0.030 Uiso 0.741(4) 1 calc R U P B 1
C32 C 0.11923(8) 0.6695(3) 0.0112(2) 0.0284(9) Uani 0.741(4) 1 d D U P B 1
H32A H 0.1163 0.7248 -0.0293 0.034 Uiso 0.741(4) 1 calc R U P B 1
H32B H 0.1310 0.7047 0.0593 0.034 Uiso 0.741(4) 1 calc R U P B 1
C33 C 0.13630(9) 0.5710(4) -0.0040(3) 0.0438(12) Uani 0.741(4) 1 d D U P B 1
H33A H 0.1408 0.5185 0.0386 0.053 Uiso 0.741(4) 1 calc R U P B 1
H33B H 0.1554 0.5965 -0.0088 0.053 Uiso 0.741(4) 1 calc R U P B 1
C34 C 0.11781(12) 0.5123(6) -0.0767(3) 0.068(2) Uani 0.741(4) 1 d D U P B 1
H34A H 0.1149 0.5628 -0.1199 0.082 Uiso 0.741(4) 1 calc R U P B 1
H34B H 0.1287 0.4463 -0.0848 0.082 Uiso 0.741(4) 1 calc R U P B 1
C35 C 0.08782(10) 0.4775(4) -0.0724(3) 0.0441(12) Uani 0.741(4) 1 d D U P B 1
H35A H 0.0760 0.4429 -0.1205 0.053 Uiso 0.741(4) 1 calc R U P B 1
H35B H 0.0908 0.4216 -0.0322 0.053 Uiso 0.741(4) 1 calc R U P B 1
C36 C 0.07085(9) 0.5749(3) -0.0564(2) 0.0325(10) Uani 0.741(4) 1 d D U P B 1
H36A H 0.0518 0.5486 -0.0517 0.039 Uiso 0.741(4) 1 calc R U P B 1
H36B H 0.0662 0.6275 -0.0990 0.039 Uiso 0.741(4) 1 calc R U P B 1
C31A C 0.0846(3) 0.6534(8) -0.0113(6) 0.042(5) Uiso 0.259(4) 1 d D . P B 2
H31B H 0.0660 0.6102 -0.0361 0.051 Uiso 0.259(4) 1 calc R U P B 2
C32A C 0.1063(3) 0.5705(10) 0.0410(5) 0.082(3) Uiso 0.259(4) 1 d D U P B 2
H32C H 0.1252 0.6086 0.0676 0.099 Uiso 0.259(4) 1 calc R U P B 2
H32D H 0.0977 0.5437 0.0792 0.099 Uiso 0.259(4) 1 calc R U P B 2
C33A C 0.1125(3) 0.4721(9) -0.0019(8) 0.082(3) Uiso 0.259(4) 1 d D U P B 2
H33C H 0.0939 0.4296 -0.0248 0.099 Uiso 0.259(4) 1 calc R U P B 2
H33D H 0.1272 0.4226 0.0332 0.099 Uiso 0.259(4) 1 calc R U P B 2
C34A C 0.1246(3) 0.5122(13) -0.0637(8) 0.082(3) Uiso 0.259(4) 1 d D U P B 2
H34C H 0.1439 0.5502 -0.0405 0.099 Uiso 0.259(4) 1 calc R U P B 2
H34D H 0.1280 0.4478 -0.0924 0.099 Uiso 0.259(4) 1 calc R U P B 2
C35A C 0.1028(3) 0.5909(12) -0.1164(6) 0.082(3) Uiso 0.259(4) 1 d D U P B 2
H35C H 0.1112 0.6180 -0.1548 0.099 Uiso 0.259(4) 1 calc R U P B 2
H35D H 0.0841 0.5507 -0.1427 0.099 Uiso 0.259(4) 1 calc R U P B 2
C36A C 0.0958(3) 0.6884(8) -0.0748(7) 0.082(3) Uiso 0.259(4) 1 d D U P B 2
H36C H 0.0806 0.7352 -0.1106 0.099 Uiso 0.259(4) 1 calc R U P B 2
H36D H 0.1140 0.7336 -0.0538 0.099 Uiso 0.259(4) 1 calc R U P B 2
C41 C 0.04755(6) 0.8271(2) -0.03885(16) 0.0263(6) Uani 1 1 d . . . . .
H41A H 0.0584 0.8290 -0.0762 0.032 Uiso 1 1 calc R U . . .
C42 C 0.01799(6) 0.7682(3) -0.07983(17) 0.0326(7) Uani 1 1 d . . . . .
H42A H 0.0219 0.6897 -0.0884 0.039 Uiso 1 1 calc R U . . .
H42B H 0.0049 0.7705 -0.0483 0.039 Uiso 1 1 calc R U . . .
C43 C 0.00259(7) 0.8245(3) -0.15476(17) 0.0379(8) Uani 1 1 d . . . . .
H43A H 0.0151 0.8171 -0.1874 0.046 Uiso 1 1 calc R U . . .
H43B H -0.0166 0.7871 -0.1801 0.046 Uiso 1 1 calc R U . . .
C44 C -0.00301(7) 0.9454(3) -0.14500(18) 0.0389(8) Uani 1 1 d . . . . .
H44A H -0.0174 0.9530 -0.1175 0.047 Uiso 1 1 calc R U . . .
H44B H -0.0118 0.9804 -0.1950 0.047 Uiso 1 1 calc R U . . .
C45 C 0.02582(7) 1.0045(3) -0.10161(18) 0.0366(7) Uani 1 1 d . . . . .
H45A H 0.0214 1.0822 -0.0926 0.044 Uiso 1 1 calc R U . . .
H45B H 0.0393 1.0050 -0.1321 0.044 Uiso 1 1 calc R U . . .
C46 C 0.04143(6) 0.9480(2) -0.02637(16) 0.0292(6) Uani 1 1 d . . . . .
H46A H 0.0604 0.9863 -0.0004 0.035 Uiso 1 1 calc R U . . .
H46B H 0.0287 0.9527 0.0060 0.035 Uiso 1 1 calc R U . . .
C51 C 0.17961(6) 1.0489(2) 0.12299(17) 0.0270(6) Uani 1 1 d . . . . .
H51A H 0.1770 1.0290 0.0697 0.032 Uiso 1 1 calc R U . . .
C52 C 0.15945(8) 1.1494(3) 0.1175(2) 0.0448(9) Uani 1 1 d . . . . .
H52A H 0.1385 1.1271 0.0931 0.054 Uiso 1 1 calc R U . . .
H52B H 0.1616 1.1762 0.1687 0.054 Uiso 1 1 calc R U . . .
C53 C 0.16704(9) 1.2428(3) 0.0725(3) 0.0588(11) Uani 1 1 d . . . . .
H53A H 0.1540 1.3071 0.0715 0.071 Uiso 1 1 calc R U . . .
H53B H 0.1632 1.2181 0.0201 0.071 Uiso 1 1 calc R U . . .
C54 C 0.19948(9) 1.2779(3) 0.1065(2) 0.0546(10) Uani 1 1 d . . . . .
H54A H 0.2041 1.3357 0.0746 0.066 Uiso 1 1 calc R U . . .
H54B H 0.2029 1.3096 0.1571 0.066 Uiso 1 1 calc R U . . .
C55 C 0.21977(8) 1.1796(3) 0.1122(2) 0.0433(8) Uani 1 1 d . . . . .
H55A H 0.2406 1.2027 0.1374 0.052 Uiso 1 1 calc R U . . .
H55B H 0.2180 1.1538 0.0611 0.052 Uiso 1 1 calc R U . . .
C56 C 0.21225(7) 1.0841(3) 0.15630(18) 0.0344(7) Uani 1 1 d . . . . .
H56A H 0.2164 1.1071 0.2092 0.041 Uiso 1 1 calc R U . . .
H56B H 0.2252 1.0201 0.1560 0.041 Uiso 1 1 calc R U . . .
C61 C 0.19532(6) 0.8202(2) 0.14871(16) 0.0265(6) Uani 1 1 d . . . . .
H61A H 0.2156 0.8501 0.1756 0.032 Uiso 1 1 calc R U . . .
C62 C 0.19373(7) 0.7078(2) 0.18268(17) 0.0317(7) Uani 1 1 d . . . . .
H62A H 0.1741 0.6739 0.1565 0.038 Uiso 1 1 calc R U . . .
H62B H 0.1956 0.7169 0.2363 0.038 Uiso 1 1 calc R U . . .
C63 C 0.21836(8) 0.6308(3) 0.1765(2) 0.0461(9) Uani 1 1 d . . . . .
H63A H 0.2380 0.6617 0.2059 0.055 Uiso 1 1 calc R U . . .
H63B H 0.2163 0.5576 0.1978 0.055 Uiso 1 1 calc R U . . .
C64 C 0.21669(9) 0.6174(3) 0.0951(2) 0.0520(10) Uani 1 1 d . . . . .
H64A H 0.2336 0.5717 0.0926 0.062 Uiso 1 1 calc R U . . .
H64B H 0.1981 0.5785 0.0669 0.062 Uiso 1 1 calc R U . . .
C65 C 0.21752(9) 0.7283(3) 0.0590(2) 0.0553(10) Uani 1 1 d . . . . .
H65A H 0.2149 0.7173 0.0051 0.066 Uiso 1 1 calc R U . . .
H65B H 0.2372 0.7629 0.0831 0.066 Uiso 1 1 calc R U . . .
C66 C 0.19316(8) 0.8062(3) 0.06624(19) 0.0394(8) Uani 1 1 d . . . . .
H66A H 0.1952 0.8793 0.0447 0.047 Uiso 1 1 calc R U . . .
H66B H 0.1734 0.7757 0.0374 0.047 Uiso 1 1 calc R U . . .
C71 C 0.18150(6) 0.9351(3) 0.26794(16) 0.0280(6) Uani 1 1 d . . . . .
H71A H 0.1712 0.8741 0.2856 0.034 Uiso 1 1 calc R U . . .
C72 C 0.21472(7) 0.9191(3) 0.31193(16) 0.0330(7) Uani 1 1 d . . . . .
H72A H 0.2219 0.8502 0.2952 0.040 Uiso 1 1 calc R U . . .
H72B H 0.2263 0.9819 0.3020 0.040 Uiso 1 1 calc R U . . .
C73 C 0.21936(8) 0.9123(3) 0.39592(17) 0.0398(8) Uani 1 1 d . . . . .
H73A H 0.2093 0.8454 0.4060 0.048 Uiso 1 1 calc R U . . .
H73B H 0.2409 0.9049 0.4238 0.048 Uiso 1 1 calc R U . . .
C74 C 0.20749(8) 1.0124(3) 0.42417(19) 0.0486(9) Uani 1 1 d . . . . .
H74A H 0.2196 1.0778 0.4212 0.058 Uiso 1 1 calc R U . . .
H74B H 0.2094 1.0012 0.4776 0.058 Uiso 1 1 calc R U . . .
C75 C 0.17489(8) 1.0344(4) 0.3786(2) 0.0586(11) Uani 1 1 d . . . . .
H75A H 0.1684 1.1047 0.3954 0.070 Uiso 1 1 calc R U . . .
H75B H 0.1623 0.9741 0.3875 0.070 Uiso 1 1 calc R U . . .
C76 C 0.17075(7) 1.0414(3) 0.29462(18) 0.0415(8) Uani 1 1 d . . . . .
H76A H 0.1495 1.0533 0.2659 0.050 Uiso 1 1 calc R U . . .
H76B H 0.1821 1.1052 0.2852 0.050 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 C1 2.002(3) . ?
Ru1 C16 2.043(3) . ?
Ru1 H32B 2.2442 . ?
Ru1 P1 2.3704(7) . ?
Ru1 P2 2.3973(7) . ?
Ru1 Cl1 2.4840(7) . ?
P1 C41 1.852(3) . ?
P1 C31 1.854(3) . ?
P1 C21 1.860(3) . ?
P1 C31A 1.861(4) . ?
P2 C61 1.865(3) . ?
P2 C71 1.867(3) . ?
P2 C51 1.868(3) . ?
C17 F2 1.313(5) . ?
C17 F1 1.320(5) . ?
C17 F3 1.336(4) . ?
C17 C14 1.492(5) . ?
N1 N2 1.351(3) . ?
N1 C1 1.379(4) . ?
N1 C2 1.450(4) . ?
N2 N3 1.323(3) . ?
N3 C10 1.354(4) . ?
N3 C9 1.461(4) . ?
C1 C10 1.401(4) . ?
C2 C3 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.372(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.391(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.365(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.438(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.436(4) . ?
C12 C13 1.386(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.407(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(5) . ?
C15 C16 1.402(4) . ?
C15 H15A 0.9500 . ?
C21 C26 1.530(4) . ?
C21 C22 1.544(4) . ?
C21 H21A 1.0000 . ?
C22 C23 1.529(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.510(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.521(6) . ?
C31 C32 1.541(5) . ?
C31 H31A 1.0000 . ?
C32 C33 1.521(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.537(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31A C36A 1.521(6) . ?
C31A C32A 1.540(5) . ?
C31A H31B 1.0000 . ?
C32A C33A 1.520(6) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.538(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.516(7) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.511(6) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C41 C46 1.523(4) . ?
C41 C42 1.540(4) . ?
C41 H41A 1.0000 . ?
C42 C43 1.521(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.508(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.529(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C52 1.530(4) . ?
C51 C56 1.532(4) . ?
C51 H51A 1.0000 . ?
C52 C53 1.524(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.512(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.531(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C62 1.514(4) . ?
C61 C66 1.532(4) . ?
C61 H61A 1.0000 . ?
C62 C63 1.531(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.518(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.534(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C71 C76 1.528(4) . ?
C71 C72 1.538(4) . ?
C71 H71A 1.0000 . ?
C72 C73 1.526(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.505(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.530(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.531(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 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
C1 Ru1 C16 78.05(11) . . ?
C1 Ru1 H32B 98.3 . . ?
C16 Ru1 H32B 171.2 . . ?
C1 Ru1 P1 89.38(8) . . ?
C16 Ru1 P1 99.05(8) . . ?
H32B Ru1 P1 72.7 . . ?
C1 Ru1 P2 93.66(8) . . ?
C16 Ru1 P2 93.85(8) . . ?
H32B Ru1 P2 94.4 . . ?
P1 Ru1 P2 167.09(2) . . ?
C1 Ru1 Cl1 176.42(8) . . ?
C16 Ru1 Cl1 98.56(8) . . ?
H32B Ru1 Cl1 84.9 . . ?
P1 Ru1 Cl1 90.05(2) . . ?
P2 Ru1 Cl1 87.67(2) . . ?
C41 P1 C31 108.3(2) . . ?
C41 P1 C21 108.75(13) . . ?
C31 P1 C21 101.08(17) . . ?
C41 P1 C31A 92.5(4) . . ?
C21 P1 C31A 111.6(4) . . ?
C41 P1 Ru1 117.61(9) . . ?
C31 P1 Ru1 101.03(13) . . ?
C21 P1 Ru1 117.92(10) . . ?
C31A P1 Ru1 105.4(4) . . ?
C61 P2 C71 101.64(13) . . ?
C61 P2 C51 100.18(13) . . ?
C71 P2 C51 108.52(13) . . ?
C61 P2 Ru1 111.07(10) . . ?
C71 P2 Ru1 114.47(9) . . ?
C51 P2 Ru1 118.72(9) . . ?
F2 C17 F1 106.3(4) . . ?
F2 C17 F3 106.6(4) . . ?
F1 C17 F3 101.3(3) . . ?
F2 C17 C14 113.8(3) . . ?
F1 C17 C14 114.2(3) . . ?
F3 C17 C14 113.5(3) . . ?
N2 N1 C1 114.8(2) . . ?
N2 N1 C2 115.4(2) . . ?
C1 N1 C2 129.7(2) . . ?
N3 N2 N1 103.3(2) . . ?
N2 N3 C10 112.3(2) . . ?
N2 N3 C9 118.0(2) . . ?
C10 N3 C9 129.7(3) . . ?
N1 C1 C10 101.2(2) . . ?
N1 C1 Ru1 141.9(2) . . ?
C10 C1 Ru1 116.46(19) . . ?
N1 C2 C3 115.1(3) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 C2 123.1(3) . . ?
C4 C3 C2 117.9(3) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C3 C8 C7 120.7(3) . . ?
C3 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C1 108.4(2) . . ?
N3 C10 C11 133.4(3) . . ?
C1 C10 C11 118.0(2) . . ?
C12 C11 C16 124.1(3) . . ?
C12 C11 C10 127.8(3) . . ?
C16 C11 C10 108.0(2) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 H13A 121.1 . . ?
C14 C13 H13A 121.1 . . ?
C15 C14 C13 122.8(3) . . ?
C15 C14 C17 118.7(3) . . ?
C13 C14 C17 118.4(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C15 C16 C11 114.2(3) . . ?
C15 C16 Ru1 126.5(2) . . ?
C11 C16 Ru1 119.2(2) . . ?
C26 C21 C22 110.5(2) . . ?
C26 C21 P1 110.9(2) . . ?
C22 C21 P1 118.7(2) . . ?
C26 C21 H21A 105.2 . . ?
C22 C21 H21A 105.2 . . ?
P1 C21 H21A 105.2 . . ?
C23 C22 C21 110.7(3) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.5(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 110.2(3) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.3(3) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C21 112.1(3) . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C21 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C36 C31 C32 110.2(3) . . ?
C36 C31 P1 120.0(3) . . ?
C32 C31 P1 104.5(3) . . ?
C36 C31 H31A 107.2 . . ?
C32 C31 H31A 107.2 . . ?
P1 C31 H31A 107.2 . . ?
C33 C32 C31 111.2(3) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 110.1(4) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 110.8(4) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.6(4) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 111.3(3) . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C31 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36A C31A C32A 110.5(4) . . ?
C36A C31A P1 119.7(8) . . ?
C32A C31A P1 109.8(7) . . ?
C36A C31A H31B 105.2 . . ?
C32A C31A H31B 105.2 . . ?
P1 C31A H31B 105.2 . . ?
C33A C32A C31A 112.0(4) . . ?
C33A C32A H32C 109.2 . . ?
C31A C32A H32C 109.2 . . ?
C33A C32A H32D 109.2 . . ?
C31A C32A H32D 109.2 . . ?
H32C C32A H32D 107.9 . . ?
C32A C33A C34A 110.1(5) . . ?
C32A C33A H33C 109.6 . . ?
C34A C33A H33C 109.6 . . ?
C32A C33A H33D 109.6 . . ?
C34A C33A H33D 109.6 . . ?
H33C C33A H33D 108.2 . . ?
C35A C34A C33A 110.2(5) . . ?
C35A C34A H34C 109.6 . . ?
C33A C34A H34C 109.6 . . ?
C35A C34A H34D 109.6 . . ?
C33A C34A H34D 109.6 . . ?
H34C C34A H34D 108.1 . . ?
C36A C35A C34A 111.7(5) . . ?
C36A C35A H35C 109.3 . . ?
C34A C35A H35C 109.3 . . ?
C36A C35A H35D 109.3 . . ?
C34A C35A H35D 109.3 . . ?
H35C C35A H35D 107.9 . . ?
C35A C36A C31A 112.6(5) . . ?
C35A C36A H36C 109.1 . . ?
C31A C36A H36C 109.1 . . ?
C35A C36A H36D 109.1 . . ?
C31A C36A H36D 109.1 . . ?
H36C C36A H36D 107.8 . . ?
C46 C41 C42 109.4(2) . . ?
C46 C41 P1 113.13(19) . . ?
C42 C41 P1 118.4(2) . . ?
C46 C41 H41A 104.8 . . ?
C42 C41 H41A 104.8 . . ?
P1 C41 H41A 104.8 . . ?
C43 C42 C41 109.9(3) . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 111.8(3) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 110.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.5(3) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 110.2(2) . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C52 C51 C56 109.7(3) . . ?
C52 C51 P2 114.9(2) . . ?
C56 C51 P2 116.7(2) . . ?
C52 C51 H51A 104.7 . . ?
C56 C51 H51A 104.7 . . ?
P2 C51 H51A 104.7 . . ?
C53 C52 C51 111.6(3) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.4(3) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 110.3(3) . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 111.9(3) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C51 111.9(3) . . ?
C55 C56 H56A 109.2 . . ?
C51 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C51 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C62 C61 C66 109.5(3) . . ?
C62 C61 P2 113.4(2) . . ?
C66 C61 P2 113.7(2) . . ?
C62 C61 H61A 106.6 . . ?
C66 C61 H61A 106.6 . . ?
P2 C61 H61A 106.6 . . ?
C61 C62 C63 111.5(3) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 110.7(3) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 111.1(3) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C66 111.9(3) . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C61 C66 C65 110.9(3) . . ?
C61 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.0 . . ?
C76 C71 C72 108.9(2) . . ?
C76 C71 P2 112.6(2) . . ?
C72 C71 P2 119.3(2) . . ?
C76 C71 H71A 104.9 . . ?
C72 C71 H71A 104.9 . . ?
P2 C71 H71A 104.9 . . ?
C73 C72 C71 109.8(2) . . ?
C73 C72 H72A 109.7 . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 112.3(3) . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 C75 111.7(3) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 110.6(3) . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C75 110.5(3) . . ?
C71 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C71 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -1.6(3) . . . . ?
C2 N1 N2 N3 -178.2(2) . . . . ?
N1 N2 N3 C10 0.7(3) . . . . ?
N1 N2 N3 C9 178.8(2) . . . . ?
N2 N1 C1 C10 1.8(3) . . . . ?
C2 N1 C1 C10 177.8(3) . . . . ?
N2 N1 C1 Ru1 -169.6(2) . . . . ?
C2 N1 C1 Ru1 6.4(5) . . . . ?
N2 N1 C2 C3 -64.7(3) . . . . ?
C1 N1 C2 C3 119.3(3) . . . . ?
N1 C2 C3 C8 -9.5(4) . . . . ?
N1 C2 C3 C4 172.3(3) . . . . ?
C8 C3 C4 C5 -0.5(6) . . . . ?
C2 C3 C4 C5 177.8(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C4 C3 C8 C7 0.0(5) . . . . ?
C2 C3 C8 C7 -178.2(3) . . . . ?
C6 C7 C8 C3 0.5(6) . . . . ?
N2 N3 C10 C1 0.4(3) . . . . ?
C9 N3 C10 C1 -177.4(3) . . . . ?
N2 N3 C10 C11 176.1(3) . . . . ?
C9 N3 C10 C11 -1.7(5) . . . . ?
N1 C1 C10 N3 -1.2(3) . . . . ?
Ru1 C1 C10 N3 172.87(18) . . . . ?
N1 C1 C10 C11 -177.7(2) . . . . ?
Ru1 C1 C10 C11 -3.6(3) . . . . ?
N3 C10 C11 C12 12.8(5) . . . . ?
C1 C10 C11 C12 -171.8(3) . . . . ?
N3 C10 C11 C16 -170.4(3) . . . . ?
C1 C10 C11 C16 5.0(3) . . . . ?
C16 C11 C12 C13 2.1(5) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C13 C14 C15 -2.3(5) . . . . ?
C12 C13 C14 C17 -179.2(3) . . . . ?
F2 C17 C14 C15 54.9(4) . . . . ?
F1 C17 C14 C15 177.3(4) . . . . ?
F3 C17 C14 C15 -67.3(5) . . . . ?
F2 C17 C14 C13 -128.2(4) . . . . ?
F1 C17 C14 C13 -5.8(5) . . . . ?
F3 C17 C14 C13 109.7(4) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C17 C14 C15 C16 176.2(3) . . . . ?
C14 C15 C16 C11 4.0(4) . . . . ?
C14 C15 C16 Ru1 -173.1(2) . . . . ?
C12 C11 C16 C15 -4.8(4) . . . . ?
C10 C11 C16 C15 178.2(2) . . . . ?
C12 C11 C16 Ru1 172.6(2) . . . . ?
C10 C11 C16 Ru1 -4.4(3) . . . . ?
C41 P1 C21 C26 -59.4(2) . . . . ?
C31 P1 C21 C26 -173.3(2) . . . . ?
C31A P1 C21 C26 -160.0(4) . . . . ?
Ru1 P1 C21 C26 77.8(2) . . . . ?
C41 P1 C21 C22 70.1(3) . . . . ?
C31 P1 C21 C22 -43.7(3) . . . . ?
C31A P1 C21 C22 -30.4(5) . . . . ?
Ru1 P1 C21 C22 -152.6(2) . . . . ?
C26 C21 C22 C23 -53.8(4) . . . . ?
P1 C21 C22 C23 176.4(2) . . . . ?
C21 C22 C23 C24 56.8(4) . . . . ?
C22 C23 C24 C25 -58.6(4) . . . . ?
C23 C24 C25 C26 57.8(4) . . . . ?
C24 C25 C26 C21 -56.4(3) . . . . ?
C22 C21 C26 C25 54.4(3) . . . . ?
P1 C21 C26 C25 -171.8(2) . . . . ?
C41 P1 C31 C36 -25.7(4) . . . . ?
C21 P1 C31 C36 88.5(4) . . . . ?
C31A P1 C31 C36 -42.8(17) . . . . ?
Ru1 P1 C31 C36 -149.9(3) . . . . ?
C41 P1 C31 C32 98.4(3) . . . . ?
C21 P1 C31 C32 -147.4(3) . . . . ?
C31A P1 C31 C32 81.3(17) . . . . ?
Ru1 P1 C31 C32 -25.8(3) . . . . ?
C36 C31 C32 C33 -56.5(5) . . . . ?
P1 C31 C32 C33 173.3(3) . . . . ?
C31 C32 C33 C34 56.7(6) . . . . ?
C32 C33 C34 C35 -56.4(6) . . . . ?
C33 C34 C35 C36 56.5(6) . . . . ?
C34 C35 C36 C31 -56.5(6) . . . . ?
C32 C31 C36 C35 55.7(5) . . . . ?
P1 C31 C36 C35 177.1(3) . . . . ?
C41 P1 C31A C36A 54.3(8) . . . . ?
C31 P1 C31A C36A -142(2) . . . . ?
C21 P1 C31A C36A 165.6(7) . . . . ?
Ru1 P1 C31A C36A -65.2(8) . . . . ?
C41 P1 C31A C32A -176.5(7) . . . . ?
C31 P1 C31A C32A -12.7(14) . . . . ?
C21 P1 C31A C32A -65.2(8) . . . . ?
Ru1 P1 C31A C32A 64.0(8) . . . . ?
C36A C31A C32A C33A -54.0(8) . . . . ?
P1 C31A C32A C33A 171.9(9) . . . . ?
C31A C32A C33A C34A 56.6(9) . . . . ?
C32A C33A C34A C35A -57.5(9) . . . . ?
C33A C34A C35A C36A 57.0(9) . . . . ?
C34A C35A C36A C31A -55.4(9) . . . . ?
C32A C31A C36A C35A 52.8(9) . . . . ?
P1 C31A C36A C35A -178.3(10) . . . . ?
C31 P1 C41 C46 -161.5(2) . . . . ?
C21 P1 C41 C46 89.5(2) . . . . ?
C31A P1 C41 C46 -156.7(5) . . . . ?
Ru1 P1 C41 C46 -47.9(2) . . . . ?
C31 P1 C41 C42 68.6(3) . . . . ?
C21 P1 C41 C42 -40.4(3) . . . . ?
C31A P1 C41 C42 73.4(5) . . . . ?
Ru1 P1 C41 C42 -177.76(18) . . . . ?
C46 C41 C42 C43 58.9(3) . . . . ?
P1 C41 C42 C43 -169.5(2) . . . . ?
C41 C42 C43 C44 -57.6(3) . . . . ?
C42 C43 C44 C45 55.2(4) . . . . ?
C43 C44 C45 C46 -54.8(4) . . . . ?
C42 C41 C46 C45 -58.8(3) . . . . ?
P1 C41 C46 C45 166.9(2) . . . . ?
C44 C45 C46 C41 57.1(3) . . . . ?
C61 P2 C51 C52 173.5(2) . . . . ?
C71 P2 C51 C52 -80.5(3) . . . . ?
Ru1 P2 C51 C52 52.5(3) . . . . ?
C61 P2 C51 C56 -56.0(2) . . . . ?
C71 P2 C51 C56 50.0(3) . . . . ?
Ru1 P2 C51 C56 -176.99(18) . . . . ?
C56 C51 C52 C53 55.6(4) . . . . ?
P2 C51 C52 C53 -170.6(3) . . . . ?
C51 C52 C53 C54 -57.2(5) . . . . ?
C52 C53 C54 C55 56.2(5) . . . . ?
C53 C54 C55 C56 -55.2(4) . . . . ?
C54 C55 C56 C51 55.4(4) . . . . ?
C52 C51 C56 C55 -54.5(4) . . . . ?
P2 C51 C56 C55 172.6(2) . . . . ?
C71 P2 C61 C62 63.3(2) . . . . ?
C51 P2 C61 C62 174.8(2) . . . . ?
Ru1 P2 C61 C62 -58.9(2) . . . . ?
C71 P2 C61 C66 -170.7(2) . . . . ?
C51 P2 C61 C66 -59.2(2) . . . . ?
Ru1 P2 C61 C66 67.1(2) . . . . ?
C66 C61 C62 C63 57.7(3) . . . . ?
P2 C61 C62 C63 -174.1(2) . . . . ?
C61 C62 C63 C64 -57.5(4) . . . . ?
C62 C63 C64 C65 55.2(4) . . . . ?
C63 C64 C65 C66 -54.8(5) . . . . ?
C62 C61 C66 C65 -56.4(4) . . . . ?
P2 C61 C66 C65 175.6(2) . . . . ?
C64 C65 C66 C61 55.7(4) . . . . ?
C61 P2 C71 C76 159.7(2) . . . . ?
C51 P2 C71 C76 54.6(2) . . . . ?
Ru1 P2 C71 C76 -80.5(2) . . . . ?
C61 P2 C71 C72 30.1(3) . . . . ?
C51 P2 C71 C72 -74.9(3) . . . . ?
Ru1 P2 C71 C72 149.9(2) . . . . ?
C76 C71 C72 C73 59.2(3) . . . . ?
P2 C71 C72 C73 -169.6(2) . . . . ?
C71 C72 C73 C74 -56.7(4) . . . . ?
C72 C73 C74 C75 53.9(4) . . . . ?
C73 C74 C75 C76 -53.6(5) . . . . ?
C72 C71 C76 C75 -60.4(3) . . . . ?
P2 C71 C76 C75 165.0(2) . . . . ?
C74 C75 C76 C71 57.4(4) . . . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 1028679'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid001_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H58 Cl N3 P2 Ru'
_chemical_formula_weight         1103.62

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.9283(10)
_cell_length_b                   10.7995(3)
_cell_length_c                   36.2924(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.431(2)
_cell_angle_gamma                90.00
_cell_volume                     11072.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4576
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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_reflns_number            95963
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         30.56
_reflns_number_total             16926
_reflns_number_gt                12870
_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'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.745 0.250 156 44 ' '
2 0.000 0.255 0.750 156 44 ' '
3 0.146 0.778 0.438 14 1 ' '
4 0.146 0.222 0.938 14 1 ' '
5 0.354 0.278 0.062 14 1 ' '
6 0.354 0.722 0.562 14 1 ' '
7 0.500 0.245 0.250 156 44 ' '
8 0.500 0.755 0.750 156 44 ' '
9 0.646 0.278 0.438 14 1 ' '
10 0.646 0.722 0.938 14 1 ' '
11 0.854 0.778 0.062 14 1 ' '
12 0.854 0.222 0.562 14 1 ' '
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly benzene and hexane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 945.4 Ang^3. In the final cycles of refinement, 
this contribution (228) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;

_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)+(0.0351P)²+2.6436P] 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         16926
_refine_ls_number_parameters     645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.171311(5) 0.912378(12) 0.116573(4) 0.01299(4) Uani 1 1 d . . .
Cl1 Cl 0.163068(17) 1.11819(4) 0.144858(12) 0.01950(9) Uani 1 1 d . . .
P1 P 0.102338(16) 0.95654(4) 0.072784(12) 0.01487(9) Uani 1 1 d . . .
P2 P 0.246448(17) 0.89142(4) 0.154874(12) 0.01453(9) Uani 1 1 d . . .
N1 N 0.18599(6) 0.67194(13) 0.07319(4) 0.0184(3) Uani 1 1 d . . .
N2 N 0.18278(6) 0.54769(14) 0.07489(5) 0.0244(4) Uani 1 1 d . . .
N3 N 0.16797(6) 0.52950(13) 0.10631(4) 0.0219(3) Uani 1 1 d . . .
C1 C 0.04654(6) 0.96539(16) 0.09004(5) 0.0187(4) Uani 1 1 d . . .
C2 C 0.00349(7) 0.91944(17) 0.07013(6) 0.0242(4) Uani 1 1 d . . .
H5 H 0.0014 0.8852 0.0457 0.029 Uiso 1 1 calc R . .
C3 C -0.03650(7) 0.92295(19) 0.08548(6) 0.0312(5) Uani 1 1 d . . .
H4 H -0.0656 0.8908 0.0716 0.037 Uiso 1 1 calc R . .
C4 C -0.03407(8) 0.9730(2) 0.12088(6) 0.0346(5) Uani 1 1 d . . .
H3 H -0.0614 0.9745 0.1315 0.042 Uiso 1 1 calc R . .
C5 C 0.00829(8) 1.0209(2) 0.14076(6) 0.0319(5) Uani 1 1 d . . .
H1 H 0.0099 1.0571 0.1649 0.038 Uiso 1 1 calc R . .
C6 C 0.04830(7) 1.01633(18) 0.12575(5) 0.0248(4) Uani 1 1 d . . .
H2 H 0.0774 1.0482 0.1399 0.030 Uiso 1 1 calc R . .
C7 C 0.10249(7) 1.10421(15) 0.04761(5) 0.0169(4) Uani 1 1 d . . .
C8 C 0.14528(7) 1.15038(17) 0.04227(5) 0.0227(4) Uani 1 1 d . . .
H6 H 0.1738 1.1082 0.0531 0.027 Uiso 1 1 calc R . .
C9 C 0.14709(7) 1.25719(17) 0.02140(6) 0.0262(4) Uani 1 1 d . . .
H10 H 0.1767 1.2874 0.0179 0.031 Uiso 1 1 calc R . .
C10 C 0.10605(8) 1.31947(18) 0.00575(6) 0.0280(5) Uani 1 1 d . . .
H9 H 0.1072 1.3920 -0.0088 0.034 Uiso 1 1 calc R . .
C11 C 0.06333(8) 1.27596(18) 0.01140(6) 0.0322(5) Uani 1 1 d . . .
H7 H 0.0350 1.3193 0.0009 0.039 Uiso 1 1 calc R . .
C12 C 0.06150(7) 1.16919(17) 0.03237(6) 0.0265(4) Uani 1 1 d . . .
H8 H 0.0319 1.1404 0.0363 0.032 Uiso 1 1 calc R . .
C13 C 0.08453(6) 0.84646(16) 0.03368(5) 0.0187(4) Uani 1 1 d . . .
C14 C 0.07582(7) 0.72414(17) 0.04295(6) 0.0228(4) Uani 1 1 d . . .
H15 H 0.0790 0.7016 0.0687 0.027 Uiso 1 1 calc R . .
C15 C 0.06265(7) 0.63547(18) 0.01506(6) 0.0273(4) Uani 1 1 d . . .
H14 H 0.0569 0.5527 0.0217 0.033 Uiso 1 1 calc R . .
C16 C 0.05794(7) 0.66762(19) -0.02257(6) 0.0306(5) Uani 1 1 d . . .
H13 H 0.0488 0.6070 -0.0417 0.037 Uiso 1 1 calc R . .
C17 C 0.06648(7) 0.7877(2) -0.03216(6) 0.0290(5) Uani 1 1 d . . .
H12 H 0.0632 0.8097 -0.0579 0.035 Uiso 1 1 calc R . .
C18 C 0.07987(7) 0.87705(18) -0.00421(5) 0.0229(4) Uani 1 1 d . . .
H11 H 0.0859 0.9595 -0.0111 0.028 Uiso 1 1 calc R . .
C19 C 0.17333(6) 0.73501(15) 0.10228(5) 0.0149(3) Uani 1 1 d . . .
C20 C 0.16150(6) 0.63686(15) 0.12407(5) 0.0170(4) Uani 1 1 d . . .
C21 C 0.14659(7) 0.65119(16) 0.15977(5) 0.0188(4) Uani 1 1 d . . .
C22 C 0.11956(8) 0.75506(18) 0.16398(6) 0.0272(4) Uani 1 1 d . . .
H16 H 0.1108 0.8113 0.1435 0.033 Uiso 1 1 calc R . .
C23 C 0.10521(9) 0.7779(2) 0.19735(6) 0.0358(5) Uani 1 1 d . . .
H20 H 0.0860 0.8478 0.1994 0.043 Uiso 1 1 calc R . .
C24 C 0.11882(9) 0.6990(2) 0.22750(6) 0.0390(6) Uani 1 1 d . . .
H17 H 0.1092 0.7147 0.2505 0.047 Uiso 1 1 calc R . .
C25 C 0.14624(9) 0.5978(2) 0.22425(6) 0.0403(6) Uani 1 1 d . . .
H18 H 0.1559 0.5441 0.2452 0.048 Uiso 1 1 calc R . .
C26 C 0.16000(8) 0.57270(19) 0.19064(6) 0.0311(5) Uani 1 1 d . . .
H19 H 0.1787 0.5016 0.1887 0.037 Uiso 1 1 calc R . .
C27 C 0.16110(9) 0.40098(17) 0.11707(6) 0.0336(5) Uani 1 1 d . . .
H23 H 0.1530 0.3496 0.0943 0.050 Uiso 1 1 calc R . .
H22 H 0.1354 0.3974 0.1307 0.050 Uiso 1 1 calc R . .
H21 H 0.1903 0.3701 0.1333 0.050 Uiso 1 1 calc R . .
C28 C 0.20236(8) 0.72616(17) 0.04082(5) 0.0248(4) Uani 1 1 d . . .
H29 H 0.2306 0.7780 0.0503 0.030 Uiso 1 1 calc R . .
H30 H 0.1772 0.7801 0.0263 0.030 Uiso 1 1 calc R . .
C29 C 0.21445(7) 0.62701(17) 0.01513(5) 0.0219(4) Uani 1 1 d . . .
C30 C 0.18300(7) 0.59235(18) -0.01744(5) 0.0258(4) Uani 1 1 d . . .
H28 H 0.1537 0.6349 -0.0250 0.031 Uiso 1 1 calc R . .
C31 C 0.19407(8) 0.49493(19) -0.03934(5) 0.0296(5) Uani 1 1 d . . .
H27 H 0.1723 0.4713 -0.0617 0.035 Uiso 1 1 calc R . .
C32 C 0.23615(8) 0.43331(19) -0.02868(6) 0.0329(5) Uani 1 1 d . . .
H26 H 0.2433 0.3662 -0.0434 0.040 Uiso 1 1 calc R . .
C33 C 0.26809(9) 0.4689(2) 0.00352(6) 0.0387(6) Uani 1 1 d . . .
H25 H 0.2976 0.4272 0.0108 0.046 Uiso 1 1 calc R . .
C34 C 0.25726(8) 0.5654(2) 0.02528(6) 0.0332(5) Uani 1 1 d . . .
H24 H 0.2794 0.5896 0.0474 0.040 Uiso 1 1 calc R . .
C35 C 0.25044(6) 0.86801(16) 0.20581(5) 0.0167(4) Uani 1 1 d . . .
C36 C 0.21572(7) 0.92244(18) 0.22130(5) 0.0246(4) Uani 1 1 d . . .
H35 H 0.1925 0.9736 0.2061 0.030 Uiso 1 1 calc R . .
C37 C 0.21447(8) 0.9030(2) 0.25886(6) 0.0327(5) Uani 1 1 d . . .
H34 H 0.1908 0.9423 0.2693 0.039 Uiso 1 1 calc R . .
C38 C 0.24739(8) 0.82706(19) 0.28117(5) 0.0288(5) Uani 1 1 d . . .
H33 H 0.2455 0.8106 0.3065 0.035 Uiso 1 1 calc R . .
C39 C 0.28319(8) 0.77495(18) 0.26649(5) 0.0266(4) Uani 1 1 d . . .
H32 H 0.3065 0.7247 0.2820 0.032 Uiso 1 1 calc R . .
C40 C 0.28495(7) 0.79617(17) 0.22917(5) 0.0232(4) Uani 1 1 d . . .
H31 H 0.3100 0.7614 0.2193 0.028 Uiso 1 1 calc R . .
C41 C 0.28197(6) 0.76184(16) 0.14296(5) 0.0169(4) Uani 1 1 d . . .
C42 C 0.31397(7) 0.77930(17) 0.11970(5) 0.0226(4) Uani 1 1 d . . .
H40 H 0.3186 0.8599 0.1106 0.027 Uiso 1 1 calc R . .
C43 C 0.33915(7) 0.68030(19) 0.10964(6) 0.0277(4) Uani 1 1 d . . .
H39 H 0.3614 0.6938 0.0942 0.033 Uiso 1 1 calc R . .
C44 C 0.33205(7) 0.56165(19) 0.12194(6) 0.0288(5) Uani 1 1 d . . .
H38 H 0.3490 0.4937 0.1147 0.035 Uiso 1 1 calc R . .
C45 C 0.30023(7) 0.54310(18) 0.14466(6) 0.0260(4) Uani 1 1 d . . .
H37 H 0.2953 0.4620 0.1532 0.031 Uiso 1 1 calc R . .
C46 C 0.27528(7) 0.64158(17) 0.15515(5) 0.0216(4) Uani 1 1 d . . .
H36 H 0.2534 0.6274 0.1708 0.026 Uiso 1 1 calc R . .
C47 C 0.28737(6) 1.02098(16) 0.15358(5) 0.0176(4) Uani 1 1 d . . .
C48 C 0.27421(7) 1.11862(16) 0.12888(5) 0.0215(4) Uani 1 1 d . . .
H45 H 0.2432 1.1212 0.1135 0.026 Uiso 1 1 calc R . .
C49 C 0.30617(8) 1.21314(17) 0.12638(6) 0.0274(5) Uani 1 1 d . . .
H41 H 0.2969 1.2793 0.1091 0.033 Uiso 1 1 calc R . .
C50 C 0.35088(8) 1.21115(19) 0.14871(6) 0.0331(5) Uani 1 1 d . . .
H42 H 0.3724 1.2765 0.1472 0.040 Uiso 1 1 calc R . .
C51 C 0.36463(8) 1.11375(19) 0.17339(6) 0.0311(5) Uani 1 1 d . . .
H43 H 0.3957 1.1116 0.1887 0.037 Uiso 1 1 calc R . .
C52 C 0.33298(7) 1.01921(18) 0.17580(5) 0.0243(4) Uani 1 1 d . . .
H44 H 0.3426 0.9525 0.1928 0.029 Uiso 1 1 calc R . .
C53 C 0.09021(10) 0.2378(3) 0.21776(8) 0.0539(7) Uani 1 1 d . . .
H46 H 0.0942 0.2595 0.1933 0.065 Uiso 1 1 calc R . .
C54 C 0.07274(10) 0.3228(3) 0.23903(9) 0.0620(8) Uani 1 1 d . . .
H49 H 0.0644 0.4033 0.2293 0.074 Uiso 1 1 calc R . .
C55 C 0.06725(11) 0.2914(3) 0.27476(9) 0.0645(9) Uani 1 1 d . . .
H51 H 0.0552 0.3503 0.2897 0.077 Uiso 1 1 calc R . .
C56 C 0.07925(11) 0.1751(3) 0.28846(8) 0.0631(8) Uani 1 1 d . . .
H47 H 0.0756 0.1528 0.3130 0.076 Uiso 1 1 calc R . .
C57 C 0.09654(10) 0.0908(3) 0.26662(9) 0.0577(8) Uani 1 1 d . . .
H48 H 0.1048 0.0099 0.2760 0.069 Uiso 1 1 calc R . .
C58 C 0.10199(9) 0.1225(3) 0.23142(8) 0.0501(7) Uani 1 1 d . . .
H50 H 0.1141 0.0637 0.2164 0.060 Uiso 1 1 calc R . .
C62 C 0.94211(11) 0.4454(3) 0.12340(8) 0.0582(8) Uani 1 1 d . . .
H57 H 0.9119 0.4301 0.1288 0.070 Uiso 1 1 calc R . .
C63 C 0.97474(12) 0.3527(2) 0.12754(7) 0.0537(8) Uani 1 1 d . . .
H60 H 0.9673 0.2736 0.1362 0.064 Uiso 1 1 calc R . .
C64 C 1.01822(11) 0.3726(3) 0.11939(8) 0.0550(7) Uani 1 1 d . . .
H61 H 1.0408 0.3075 0.1219 0.066 Uiso 1 1 calc R . .
C65 C 1.02887(10) 0.4887(3) 0.10742(9) 0.0628(8) Uani 1 1 d . . .
H58 H 1.0589 0.5037 0.1017 0.075 Uiso 1 1 calc R . .
C66 C 0.95245(11) 0.5614(2) 0.11135(8) 0.0541(7) Uani 1 1 d . . .
H59 H 0.9295 0.6257 0.1083 0.065 Uiso 1 1 calc R . .
C67 C 0.99595(11) 0.5824(2) 0.10387(9) 0.0600(8) Uani 1 1 d . . .
H62 H 1.0036 0.6625 0.0961 0.072 Uiso 1 1 calc R . .
H100 H 0.1962(7) 0.9448(18) 0.0863(5) 0.029(6) Uiso 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 C19 1.9886(16) . ?
Ru1 P1 2.3171(5) . ?
Ru1 P2 2.3253(5) . ?
Ru1 Cl1 2.4812(4) . ?
Ru1 H100 1.481(19) . ?
P1 C13 1.8379(18) . ?
P1 C7 1.8385(17) . ?
P1 C1 1.8552(18) . ?
P2 C47 1.8400(18) . ?
P2 C41 1.8418(18) . ?
P2 C35 1.8445(17) . ?
N1 N2 1.347(2) . ?
N1 C19 1.371(2) . ?
N1 C28 1.479(2) . ?
N2 N3 1.316(2) . ?
N3 C20 1.359(2) . ?
N3 C27 1.467(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.388(3) . ?
C2 H5 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H3 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H1 0.9500 . ?
C6 H2 0.9500 . ?
C7 C8 1.386(3) . ?
C7 C12 1.386(3) . ?
C8 C9 1.387(3) . ?
C8 H6 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H9 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.392(3) . ?
C13 C14 1.399(3) . ?
C14 C15 1.386(3) . ?
C14 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H14 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H13 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H12 0.9500 . ?
C18 H11 0.9500 . ?
C19 C20 1.408(2) . ?
C20 C21 1.459(2) . ?
C21 C26 1.392(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.384(3) . ?
C22 H16 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H20 0.9500 . ?
C24 C25 1.371(3) . ?
C24 H17 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H18 0.9500 . ?
C26 H19 0.9500 . ?
C27 H23 0.9800 . ?
C27 H22 0.9800 . ?
C27 H21 0.9800 . ?
C28 C29 1.509(2) . ?
C28 H29 0.9900 . ?
C28 H30 0.9900 . ?
C29 C30 1.379(3) . ?
C29 C34 1.384(3) . ?
C30 C31 1.397(3) . ?
C30 H28 0.9500 . ?
C31 C32 1.368(3) . ?
C31 H27 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H26 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H25 0.9500 . ?
C34 H24 0.9500 . ?
C35 C36 1.383(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.387(3) . ?
C36 H35 0.9500 . ?
C37 C38 1.380(3) . ?
C37 H34 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H33 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H32 0.9500 . ?
C40 H31 0.9500 . ?
C41 C42 1.393(3) . ?
C41 C46 1.399(2) . ?
C42 C43 1.386(3) . ?
C42 H40 0.9500 . ?
C43 C44 1.387(3) . ?
C43 H39 0.9500 . ?
C44 C45 1.376(3) . ?
C44 H38 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H37 0.9500 . ?
C46 H36 0.9500 . ?
C47 C48 1.383(2) . ?
C47 C52 1.390(3) . ?
C48 C49 1.393(3) . ?
C48 H45 0.9500 . ?
C49 C50 1.371(3) . ?
C49 H41 0.9500 . ?
C50 C51 1.383(3) . ?
C50 H42 0.9500 . ?
C51 C52 1.387(3) . ?
C51 H43 0.9500 . ?
C52 H44 0.9500 . ?
C53 C58 1.356(4) . ?
C53 C54 1.364(4) . ?
C53 H46 0.9500 . ?
C54 C55 1.382(4) . ?
C54 H49 0.9500 . ?
C55 C56 1.368(4) . ?
C55 H51 0.9500 . ?
C56 C57 1.370(4) . ?
C56 H47 0.9500 . ?
C57 C58 1.364(4) . ?
C57 H48 0.9500 . ?
C58 H50 0.9500 . ?
C62 C63 1.362(4) . ?
C62 C66 1.381(4) . ?
C62 H57 0.9500 . ?
C63 C64 1.370(4) . ?
C63 H60 0.9500 . ?
C64 C65 1.383(4) . ?
C64 H61 0.9500 . ?
C65 C67 1.377(4) . ?
C65 H58 0.9500 . ?
C66 C67 1.362(4) . ?
C66 H59 0.9500 . ?
C67 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Ru1 P1 95.09(5) . . ?
C19 Ru1 P2 89.20(5) . . ?
P1 Ru1 P2 170.446(17) . . ?
C19 Ru1 Cl1 168.99(5) . . ?
P1 Ru1 Cl1 87.371(16) . . ?
P2 Ru1 Cl1 90.034(16) . . ?
C19 Ru1 H100 89.3(8) . . ?
P1 Ru1 H100 85.8(8) . . ?
P2 Ru1 H100 85.7(8) . . ?
Cl1 Ru1 H100 101.6(8) . . ?
C13 P1 C7 101.99(8) . . ?
C13 P1 C1 100.04(8) . . ?
C7 P1 C1 102.61(8) . . ?
C13 P1 Ru1 116.96(6) . . ?
C7 P1 Ru1 115.18(6) . . ?
C1 P1 Ru1 117.54(6) . . ?
C47 P2 C41 100.21(8) . . ?
C47 P2 C35 103.17(8) . . ?
C41 P2 C35 102.32(8) . . ?
C47 P2 Ru1 115.76(6) . . ?
C41 P2 Ru1 115.50(6) . . ?
C35 P2 Ru1 117.47(6) . . ?
N2 N1 C19 115.29(14) . . ?
N2 N1 C28 117.88(14) . . ?
C19 N1 C28 126.84(14) . . ?
N3 N2 N1 103.10(13) . . ?
N2 N3 C20 112.79(14) . . ?
N2 N3 C27 117.38(15) . . ?
C20 N3 C27 129.83(16) . . ?
C2 C1 C6 118.16(17) . . ?
C2 C1 P1 123.61(14) . . ?
C6 C1 P1 118.18(14) . . ?
C3 C2 C1 120.83(19) . . ?
C3 C2 H5 119.6 . . ?
C1 C2 H5 119.6 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H4 119.9 . . ?
C2 C3 H4 119.9 . . ?
C3 C4 C5 119.61(19) . . ?
C3 C4 H3 120.2 . . ?
C5 C4 H3 120.2 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H1 119.8 . . ?
C6 C5 H1 119.8 . . ?
C5 C6 C1 120.84(19) . . ?
C5 C6 H2 119.6 . . ?
C1 C6 H2 119.6 . . ?
C8 C7 C12 118.36(16) . . ?
C8 C7 P1 118.63(14) . . ?
C12 C7 P1 122.95(14) . . ?
C7 C8 C9 121.01(18) . . ?
C7 C8 H6 119.5 . . ?
C9 C8 H6 119.5 . . ?
C10 C9 C8 120.07(19) . . ?
C10 C9 H10 120.0 . . ?
C8 C9 H10 120.0 . . ?
C9 C10 C11 119.57(18) . . ?
C9 C10 H9 120.2 . . ?
C11 C10 H9 120.2 . . ?
C10 C11 C12 120.39(19) . . ?
C10 C11 H7 119.8 . . ?
C12 C11 H7 119.8 . . ?
C7 C12 C11 120.56(18) . . ?
C7 C12 H8 119.7 . . ?
C11 C12 H8 119.7 . . ?
C18 C13 C14 118.50(17) . . ?
C18 C13 P1 124.10(14) . . ?
C14 C13 P1 117.39(14) . . ?
C15 C14 C13 120.81(18) . . ?
C15 C14 H15 119.6 . . ?
C13 C14 H15 119.6 . . ?
C14 C15 C16 119.96(19) . . ?
C14 C15 H14 120.0 . . ?
C16 C15 H14 120.0 . . ?
C17 C16 C15 119.92(18) . . ?
C17 C16 H13 120.0 . . ?
C15 C16 H13 120.0 . . ?
C16 C17 C18 120.31(19) . . ?
C16 C17 H12 119.8 . . ?
C18 C17 H12 119.8 . . ?
C13 C18 C17 120.50(18) . . ?
C13 C18 H11 119.8 . . ?
C17 C18 H11 119.8 . . ?
N1 C19 C20 101.31(14) . . ?
N1 C19 Ru1 135.00(13) . . ?
C20 C19 Ru1 123.66(12) . . ?
N3 C20 C19 107.51(15) . . ?
N3 C20 C21 127.51(16) . . ?
C19 C20 C21 124.95(15) . . ?
C26 C21 C22 117.86(17) . . ?
C26 C21 C20 124.46(17) . . ?
C22 C21 C20 117.56(16) . . ?
C23 C22 C21 121.33(19) . . ?
C23 C22 H16 119.3 . . ?
C21 C22 H16 119.3 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H20 120.1 . . ?
C22 C23 H20 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H17 120.1 . . ?
C23 C24 H17 120.1 . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 H18 119.6 . . ?
C26 C25 H18 119.6 . . ?
C25 C26 C21 120.35(19) . . ?
C25 C26 H19 119.8 . . ?
C21 C26 H19 119.8 . . ?
N3 C27 H23 109.5 . . ?
N3 C27 H22 109.5 . . ?
H23 C27 H22 109.5 . . ?
N3 C27 H21 109.5 . . ?
H23 C27 H21 109.5 . . ?
H22 C27 H21 109.5 . . ?
N1 C28 C29 111.48(14) . . ?
N1 C28 H29 109.3 . . ?
C29 C28 H29 109.3 . . ?
N1 C28 H30 109.3 . . ?
C29 C28 H30 109.3 . . ?
H29 C28 H30 108.0 . . ?
C30 C29 C34 119.00(18) . . ?
C30 C29 C28 121.60(18) . . ?
C34 C29 C28 119.34(18) . . ?
C29 C30 C31 120.16(19) . . ?
C29 C30 H28 119.9 . . ?
C31 C30 H28 119.9 . . ?
C32 C31 C30 120.31(19) . . ?
C32 C31 H27 119.8 . . ?
C30 C31 H27 119.8 . . ?
C31 C32 C33 119.78(19) . . ?
C31 C32 H26 120.1 . . ?
C33 C32 H26 120.1 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H25 120.0 . . ?
C34 C33 H25 120.0 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H24 119.7 . . ?
C29 C34 H24 119.7 . . ?
C36 C35 C40 118.40(16) . . ?
C36 C35 P2 117.05(14) . . ?
C40 C35 P2 124.52(14) . . ?
C35 C36 C37 120.67(18) . . ?
C35 C36 H35 119.7 . . ?
C37 C36 H35 119.7 . . ?
C38 C37 C36 120.37(19) . . ?
C38 C37 H34 119.8 . . ?
C36 C37 H34 119.8 . . ?
C37 C38 C39 119.72(18) . . ?
C37 C38 H33 120.1 . . ?
C39 C38 H33 120.1 . . ?
C38 C39 C40 119.85(18) . . ?
C38 C39 H32 120.1 . . ?
C40 C39 H32 120.1 . . ?
C39 C40 C35 120.88(18) . . ?
C39 C40 H31 119.6 . . ?
C35 C40 H31 119.6 . . ?
C42 C41 C46 118.18(16) . . ?
C42 C41 P2 121.09(13) . . ?
C46 C41 P2 120.61(14) . . ?
C43 C42 C41 120.69(18) . . ?
C43 C42 H40 119.7 . . ?
C41 C42 H40 119.7 . . ?
C42 C43 C44 120.36(19) . . ?
C42 C43 H39 119.8 . . ?
C44 C43 H39 119.8 . . ?
C45 C44 C43 119.46(18) . . ?
C45 C44 H38 120.3 . . ?
C43 C44 H38 120.3 . . ?
C44 C45 C46 120.57(18) . . ?
C44 C45 H37 119.7 . . ?
C46 C45 H37 119.7 . . ?
C45 C46 C41 120.72(18) . . ?
C45 C46 H36 119.6 . . ?
C41 C46 H36 119.6 . . ?
C48 C47 C52 118.73(17) . . ?
C48 C47 P2 120.49(14) . . ?
C52 C47 P2 120.68(14) . . ?
C47 C48 C49 120.45(19) . . ?
C47 C48 H45 119.8 . . ?
C49 C48 H45 119.8 . . ?
C50 C49 C48 120.32(19) . . ?
C50 C49 H41 119.8 . . ?
C48 C49 H41 119.8 . . ?
C49 C50 C51 119.86(19) . . ?
C49 C50 H42 120.1 . . ?
C51 C50 H42 120.1 . . ?
C50 C51 C52 119.9(2) . . ?
C50 C51 H43 120.0 . . ?
C52 C51 H43 120.0 . . ?
C51 C52 C47 120.69(19) . . ?
C51 C52 H44 119.7 . . ?
C47 C52 H44 119.7 . . ?
C58 C53 C54 120.4(3) . . ?
C58 C53 H46 119.8 . . ?
C54 C53 H46 119.8 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H49 120.1 . . ?
C55 C54 H49 120.1 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H51 120.2 . . ?
C54 C55 H51 120.2 . . ?
C55 C56 C57 119.7(3) . . ?
C55 C56 H47 120.2 . . ?
C57 C56 H47 120.2 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H48 119.8 . . ?
C56 C57 H48 119.8 . . ?
C53 C58 C57 120.1(3) . . ?
C53 C58 H50 119.9 . . ?
C57 C58 H50 119.9 . . ?
C63 C62 C66 120.6(3) . . ?
C63 C62 H57 119.7 . . ?
C66 C62 H57 119.7 . . ?
C62 C63 C64 120.5(2) . . ?
C62 C63 H60 119.7 . . ?
C64 C63 H60 119.7 . . ?
C63 C64 C65 119.2(3) . . ?
C63 C64 H61 120.4 . . ?
C65 C64 H61 120.4 . . ?
C67 C65 C64 120.0(3) . . ?
C67 C65 H58 120.0 . . ?
C64 C65 H58 120.0 . . ?
C67 C66 C62 119.1(3) . . ?
C67 C66 H59 120.4 . . ?
C62 C66 H59 120.4 . . ?
C66 C67 C65 120.6(3) . . ?
C66 C67 H62 119.7 . . ?
C65 C67 H62 119.7 . . ?

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
C19 Ru1 P1 C13 -17.75(8) . . . . ?
P2 Ru1 P1 C13 98.62(12) . . . . ?
Cl1 Ru1 P1 C13 173.00(7) . . . . ?
C19 Ru1 P1 C7 -137.53(8) . . . . ?
P2 Ru1 P1 C7 -21.16(13) . . . . ?
Cl1 Ru1 P1 C7 53.22(6) . . . . ?
C19 Ru1 P1 C1 101.31(8) . . . . ?
P2 Ru1 P1 C1 -142.32(11) . . . . ?
Cl1 Ru1 P1 C1 -67.94(7) . . . . ?
C19 Ru1 P2 C47 138.72(8) . . . . ?
P1 Ru1 P2 C47 21.90(13) . . . . ?
Cl1 Ru1 P2 C47 -52.26(6) . . . . ?
C19 Ru1 P2 C41 22.09(8) . . . . ?
P1 Ru1 P2 C41 -94.72(12) . . . . ?
Cl1 Ru1 P2 C41 -168.89(7) . . . . ?
C19 Ru1 P2 C35 -98.87(8) . . . . ?
P1 Ru1 P2 C35 144.32(11) . . . . ?
Cl1 Ru1 P2 C35 70.15(6) . . . . ?
C19 N1 N2 N3 -0.6(2) . . . . ?
C28 N1 N2 N3 179.57(16) . . . . ?
N1 N2 N3 C20 0.4(2) . . . . ?
N1 N2 N3 C27 -179.35(17) . . . . ?
C13 P1 C1 C2 -12.82(17) . . . . ?
C7 P1 C1 C2 91.99(16) . . . . ?
Ru1 P1 C1 C2 -140.53(14) . . . . ?
C13 P1 C1 C6 164.34(15) . . . . ?
C7 P1 C1 C6 -90.84(15) . . . . ?
Ru1 P1 C1 C6 36.64(16) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
P1 C1 C2 C3 176.52(14) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
P1 C1 C6 C5 -177.38(15) . . . . ?
C13 P1 C7 C8 -99.09(15) . . . . ?
C1 P1 C7 C8 157.61(15) . . . . ?
Ru1 P1 C7 C8 28.64(16) . . . . ?
C13 P1 C7 C12 78.25(17) . . . . ?
C1 P1 C7 C12 -25.05(18) . . . . ?
Ru1 P1 C7 C12 -154.02(14) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
P1 C7 C8 C9 175.82(15) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
P1 C7 C12 C11 -175.57(16) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C7 P1 C13 C18 7.58(18) . . . . ?
C1 P1 C13 C18 112.90(17) . . . . ?
Ru1 P1 C13 C18 -119.01(15) . . . . ?
C7 P1 C13 C14 -173.33(15) . . . . ?
C1 P1 C13 C14 -68.00(16) . . . . ?
Ru1 P1 C13 C14 60.08(16) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
P1 C13 C14 C15 -179.43(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
P1 C13 C18 C17 179.58(15) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
N2 N1 C19 C20 0.5(2) . . . . ?
C28 N1 C19 C20 -179.69(18) . . . . ?
N2 N1 C19 Ru1 178.62(14) . . . . ?
C28 N1 C19 Ru1 -1.5(3) . . . . ?
P1 Ru1 C19 N1 77.26(18) . . . . ?
P2 Ru1 C19 N1 -94.18(18) . . . . ?
Cl1 Ru1 C19 N1 179.76(16) . . . . ?
P1 Ru1 C19 C20 -104.92(15) . . . . ?
P2 Ru1 C19 C20 83.63(15) . . . . ?
Cl1 Ru1 C19 C20 -2.4(4) . . . . ?
N2 N3 C20 C19 -0.2(2) . . . . ?
C27 N3 C20 C19 179.58(19) . . . . ?
N2 N3 C20 C21 -178.33(18) . . . . ?
C27 N3 C20 C21 1.4(3) . . . . ?
N1 C19 C20 N3 -0.17(19) . . . . ?
Ru1 C19 C20 N3 -178.60(13) . . . . ?
N1 C19 C20 C21 178.04(17) . . . . ?
Ru1 C19 C20 C21 -0.4(3) . . . . ?
N3 C20 C21 C26 36.6(3) . . . . ?
C19 C20 C21 C26 -141.3(2) . . . . ?
N3 C20 C21 C22 -147.7(2) . . . . ?
C19 C20 C21 C22 34.5(3) . . . . ?
C26 C21 C22 C23 -1.9(3) . . . . ?
C20 C21 C22 C23 -177.9(2) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C20 C21 C26 C25 176.3(2) . . . . ?
N2 N1 C28 C29 -1.9(2) . . . . ?
C19 N1 C28 C29 178.28(17) . . . . ?
N1 C28 C29 C30 98.5(2) . . . . ?
N1 C28 C29 C34 -78.6(2) . . . . ?
C34 C29 C30 C31 1.2(3) . . . . ?
C28 C29 C30 C31 -175.93(17) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C33 C34 C29 0.1(3) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C28 C29 C34 C33 176.0(2) . . . . ?
C47 P2 C35 C36 97.36(15) . . . . ?
C41 P2 C35 C36 -158.90(15) . . . . ?
Ru1 P2 C35 C36 -31.30(16) . . . . ?
C47 P2 C35 C40 -84.92(17) . . . . ?
C41 P2 C35 C40 18.82(18) . . . . ?
Ru1 P2 C35 C40 146.42(14) . . . . ?
C40 C35 C36 C37 -1.9(3) . . . . ?
P2 C35 C36 C37 176.00(16) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C36 C37 C38 C39 3.2(3) . . . . ?
C37 C38 C39 C40 -2.0(3) . . . . ?
C38 C39 C40 C35 -1.2(3) . . . . ?
C36 C35 C40 C39 3.1(3) . . . . ?
P2 C35 C40 C39 -174.62(15) . . . . ?
C47 P2 C41 C42 -30.67(17) . . . . ?
C35 P2 C41 C42 -136.71(15) . . . . ?
Ru1 P2 C41 C42 94.44(15) . . . . ?
C47 P2 C41 C46 153.39(15) . . . . ?
C35 P2 C41 C46 47.35(17) . . . . ?
Ru1 P2 C41 C46 -81.50(15) . . . . ?
C46 C41 C42 C43 -1.3(3) . . . . ?
P2 C41 C42 C43 -177.37(15) . . . . ?
C41 C42 C43 C44 1.4(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C42 C41 C46 C45 0.7(3) . . . . ?
P2 C41 C46 C45 176.75(15) . . . . ?
C41 P2 C47 C48 120.20(15) . . . . ?
C35 P2 C47 C48 -134.44(15) . . . . ?
Ru1 P2 C47 C48 -4.73(16) . . . . ?
C41 P2 C47 C52 -56.07(16) . . . . ?
C35 P2 C47 C52 49.29(16) . . . . ?
Ru1 P2 C47 C52 179.00(12) . . . . ?
C52 C47 C48 C49 0.0(3) . . . . ?
P2 C47 C48 C49 -176.30(14) . . . . ?
C47 C48 C49 C50 -0.8(3) . . . . ?
C48 C49 C50 C51 1.1(3) . . . . ?
C49 C50 C51 C52 -0.8(3) . . . . ?
C50 C51 C52 C47 0.1(3) . . . . ?
C48 C47 C52 C51 0.3(3) . . . . ?
P2 C47 C52 C51 176.65(15) . . . . ?
C58 C53 C54 C55 0.3(5) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C54 C55 C56 C57 -0.1(5) . . . . ?
C55 C56 C57 C58 0.2(5) . . . . ?
C54 C53 C58 C57 -0.2(4) . . . . ?
C56 C57 C58 C53 -0.1(4) . . . . ?
C66 C62 C63 C64 -0.8(4) . . . . ?
C62 C63 C64 C65 1.0(4) . . . . ?
C63 C64 C65 C67 0.0(5) . . . . ?
C63 C62 C66 C67 -0.4(4) . . . . ?
C62 C66 C67 C65 1.5(5) . . . . ?
C64 C65 C67 C66 -1.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1028680'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid017_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H46 Cl3 N3 O P2 Ru'
_chemical_formula_weight         1010.29

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

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

_cell_length_a                   11.4773(4)
_cell_length_b                   13.5733(5)
_cell_length_c                   16.1112(6)
_cell_angle_alpha                88.100(2)
_cell_angle_beta                 84.3830(10)
_cell_angle_gamma                68.5300(10)
_cell_volume                     2324.49(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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_reflns_number            39203
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10598
_reflns_number_gt                8984
_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)+(0.0487P)²+3.8414P] 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         10598
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.004

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 0.153568(18) 0.349282(16) 0.270900(12) 0.01369(7) Uani 1 1 d . . .
Cl1 Cl -0.05984(6) 0.47464(5) 0.25234(4) 0.02125(14) Uani 1 1 d . . .
P1 P 0.22836(6) 0.48198(5) 0.22328(4) 0.01545(14) Uani 1 1 d . . .
P2 P 0.07981(6) 0.21337(5) 0.30785(4) 0.01596(14) Uani 1 1 d . . .
N1 N 0.4128(2) 0.17926(19) 0.19363(15) 0.0231(5) Uani 1 1 d . . .
C70 C 0.6368(3) 0.1244(3) 0.3374(2) 0.0424(9) Uani 1 1 d . . .
H70A H 0.6189 0.0962 0.3919 0.064 Uiso 1 1 calc R . .
H70B H 0.6649 0.1833 0.3452 0.064 Uiso 1 1 calc R . .
H70C H 0.7029 0.0685 0.3044 0.064 Uiso 1 1 calc R . .
C1 C 0.3861(3) 0.4682(2) 0.24811(17) 0.0227(6) Uani 1 1 d . . .
C2 C 0.4029(3) 0.5264(4) 0.3119(2) 0.0446(9) Uani 1 1 d . . .
H5 H 0.3321 0.5776 0.3415 0.054 Uiso 1 1 calc R . .
C3 C 0.5232(4) 0.5101(5) 0.3327(3) 0.0686(15) Uani 1 1 d . . .
H4 H 0.5338 0.5498 0.3769 0.082 Uiso 1 1 calc R . .
C4 C 0.6260(4) 0.4383(4) 0.2906(3) 0.0628(14) Uani 1 1 d . . .
H1 H 0.7079 0.4297 0.3041 0.075 Uiso 1 1 calc R . .
C5 C 0.6115(3) 0.3782(3) 0.2287(2) 0.0444(10) Uani 1 1 d . . .
H3 H 0.6833 0.3269 0.2003 0.053 Uiso 1 1 calc R . .
C6 C 0.4918(3) 0.3920(3) 0.20716(19) 0.0282(7) Uani 1 1 d . . .
H2 H 0.4822 0.3495 0.1646 0.034 Uiso 1 1 calc R . .
C7 C 0.2405(2) 0.4932(2) 0.10953(16) 0.0192(5) Uani 1 1 d . . .
C8 C 0.1593(3) 0.4642(2) 0.06521(17) 0.0235(6) Uani 1 1 d . . .
H10 H 0.1019 0.4366 0.0943 0.028 Uiso 1 1 calc R . .
C9 C 0.1616(3) 0.4753(3) -0.02090(18) 0.0302(7) Uani 1 1 d . . .
H9 H 0.1055 0.4556 -0.0502 0.036 Uiso 1 1 calc R . .
C10 C 0.2453(3) 0.5150(3) -0.06430(19) 0.0314(7) Uani 1 1 d . . .
H8 H 0.2469 0.5222 -0.1232 0.038 Uiso 1 1 calc R . .
C11 C 0.3265(3) 0.5439(3) -0.02113(18) 0.0297(7) Uani 1 1 d . . .
H7 H 0.3836 0.5715 -0.0506 0.036 Uiso 1 1 calc R . .
C12 C 0.3248(3) 0.5327(2) 0.06475(17) 0.0227(6) Uani 1 1 d . . .
H6 H 0.3816 0.5522 0.0936 0.027 Uiso 1 1 calc R . .
C13 C 0.1350(3) 0.6185(2) 0.25695(18) 0.0215(6) Uani 1 1 d . . .
C14 C 0.0736(3) 0.6351(2) 0.33673(18) 0.0260(6) Uani 1 1 d . . .
H15 H 0.0778 0.5761 0.3713 0.031 Uiso 1 1 calc R . .
C15 C 0.0062(3) 0.7368(3) 0.3666(2) 0.0323(7) Uani 1 1 d . . .
H14 H -0.0351 0.7471 0.4215 0.039 Uiso 1 1 calc R . .
C16 C -0.0009(3) 0.8230(3) 0.3167(2) 0.0407(8) Uani 1 1 d . . .
H13 H -0.0463 0.8927 0.3372 0.049 Uiso 1 1 calc R . .
C17 C 0.0584(4) 0.8075(3) 0.2365(3) 0.0499(10) Uani 1 1 d . . .
H12 H 0.0529 0.8668 0.2019 0.060 Uiso 1 1 calc R . .
C18 C 0.1259(3) 0.7059(3) 0.2064(2) 0.0389(8) Uani 1 1 d . . .
H11 H 0.1659 0.6958 0.1512 0.047 Uiso 1 1 calc R . .
C19 C 0.3313(2) 0.2456(2) 0.25343(16) 0.0185(5) Uani 1 1 d . . .
N2 N 0.5298(2) 0.1276(2) 0.21621(16) 0.0294(6) Uani 1 1 d . . .
N3 N 0.5231(2) 0.1622(2) 0.29369(15) 0.0261(5) Uani 1 1 d . . .
C22 C 0.4076(2) 0.2325(2) 0.31867(17) 0.0202(5) Uani 1 1 d . . .
C23 C 0.3477(2) 0.2884(2) 0.39490(16) 0.0191(5) Uani 1 1 d . . .
C24 C 0.2178(2) 0.3451(2) 0.38454(16) 0.0167(5) Uani 1 1 d . . .
C25 C 0.1420(3) 0.3936(2) 0.45650(16) 0.0194(5) Uani 1 1 d . . .
H19 H 0.0543 0.4300 0.4535 0.023 Uiso 1 1 calc R . .
C26 C 0.1925(3) 0.3895(2) 0.53242(17) 0.0241(6) Uani 1 1 d . . .
H18 H 0.1387 0.4231 0.5801 0.029 Uiso 1 1 calc R . .
C27 C 0.3200(3) 0.3371(3) 0.53949(18) 0.0277(6) Uani 1 1 d . . .
H17 H 0.3534 0.3364 0.5913 0.033 Uiso 1 1 calc R . .
C28 C 0.3985(3) 0.2859(2) 0.47044(18) 0.0263(6) Uani 1 1 d . . .
H16 H 0.4859 0.2495 0.4747 0.032 Uiso 1 1 calc R . .
C29 C 0.3860(3) 0.1542(3) 0.1113(2) 0.0338(7) Uani 1 1 d . . .
H21 H 0.3040 0.2068 0.0977 0.041 Uiso 1 1 calc R . .
H27 H 0.3786 0.0837 0.1136 0.041 Uiso 1 1 calc R . .
C30 C 0.4854(3) 0.1538(3) 0.04268(19) 0.0322(7) Uani 1 1 d . . .
C31 C 0.5961(3) 0.0666(3) 0.0295(2) 0.0385(8) Uani 1 1 d . . .
H26 H 0.6108 0.0064 0.0645 0.046 Uiso 1 1 calc R . .
C32 C 0.6853(4) 0.0674(4) -0.0349(3) 0.0515(11) Uani 1 1 d . . .
H25 H 0.7612 0.0076 -0.0439 0.062 Uiso 1 1 calc R . .
C33 C 0.6643(5) 0.1540(4) -0.0856(3) 0.0638(15) Uani 1 1 d . . .
H24 H 0.7261 0.1542 -0.1293 0.077 Uiso 1 1 calc R . .
C34 C 0.5548(5) 0.2406(4) -0.0737(3) 0.0632(14) Uani 1 1 d . . .
H23 H 0.5406 0.3003 -0.1092 0.076 Uiso 1 1 calc R . .
C35 C 0.4647(4) 0.2406(3) -0.0095(2) 0.0457(9) Uani 1 1 d . . .
H22 H 0.3887 0.3003 -0.0013 0.055 Uiso 1 1 calc R . .
C36 C -0.0428(2) 0.2268(2) 0.39455(16) 0.0194(5) Uani 1 1 d . . .
C37 C -0.0581(3) 0.1384(2) 0.43420(19) 0.0261(6) Uani 1 1 d . . .
H32 H -0.0005 0.0693 0.4196 0.031 Uiso 1 1 calc R . .
C38 C -0.1576(3) 0.1514(3) 0.49485(19) 0.0299(7) Uani 1 1 d . . .
H31 H -0.1679 0.0911 0.5210 0.036 Uiso 1 1 calc R . .
C39 C -0.2412(3) 0.2511(3) 0.51727(19) 0.0298(7) Uani 1 1 d . . .
H30 H -0.3096 0.2594 0.5582 0.036 Uiso 1 1 calc R . .
C40 C -0.2251(3) 0.3392(3) 0.47982(19) 0.0287(6) Uani 1 1 d . . .
H29 H -0.2816 0.4081 0.4959 0.034 Uiso 1 1 calc R . .
C41 C -0.1262(3) 0.3269(2) 0.41873(17) 0.0218(6) Uani 1 1 d . . .
H28 H -0.1157 0.3877 0.3934 0.026 Uiso 1 1 calc R . .
C42 C 0.0117(3) 0.1765(2) 0.22044(18) 0.0208(5) Uani 1 1 d . . .
C43 C -0.0471(3) 0.1034(3) 0.2261(2) 0.0367(8) Uani 1 1 d . . .
H37 H -0.0505 0.0669 0.2771 0.044 Uiso 1 1 calc R . .
C44 C -0.1011(4) 0.0826(3) 0.1590(3) 0.0486(10) Uani 1 1 d . . .
H33 H -0.1407 0.0320 0.1641 0.058 Uiso 1 1 calc R . .
C45 C -0.0975(4) 0.1343(3) 0.0853(3) 0.0506(10) Uani 1 1 d . . .
H34 H -0.1317 0.1180 0.0386 0.061 Uiso 1 1 calc R . .
C46 C -0.0449(5) 0.2092(3) 0.0792(2) 0.0587(12) Uani 1 1 d . . .
H35 H -0.0467 0.2483 0.0290 0.070 Uiso 1 1 calc R . .
C47 C 0.0117(4) 0.2290(3) 0.1460(2) 0.0432(9) Uani 1 1 d . . .
H36 H 0.0510 0.2798 0.1401 0.052 Uiso 1 1 calc R . .
C48 C 0.2042(2) 0.0912(2) 0.33595(18) 0.0214(6) Uani 1 1 d . . .
C49 C 0.2541(3) 0.0881(2) 0.41250(19) 0.0264(6) Uani 1 1 d . . .
H42 H 0.2148 0.1442 0.4515 0.032 Uiso 1 1 calc R . .
C50 C 0.3595(3) 0.0043(3) 0.4316(2) 0.0360(8) Uani 1 1 d . . .
H41 H 0.3927 0.0032 0.4835 0.043 Uiso 1 1 calc R . .
C51 C 0.4174(3) -0.0781(3) 0.3759(3) 0.0462(10) Uani 1 1 d . . .
H40 H 0.4904 -0.1355 0.3892 0.055 Uiso 1 1 calc R . .
C52 C 0.3689(4) -0.0767(3) 0.3011(3) 0.0494(10) Uani 1 1 d . . .
H39 H 0.4084 -0.1336 0.2629 0.059 Uiso 1 1 calc R . .
C53 C 0.2624(3) 0.0076(3) 0.2808(2) 0.0359(7) Uani 1 1 d . . .
H38 H 0.2295 0.0078 0.2289 0.043 Uiso 1 1 calc R . .
C54 C 0.7970(11) 0.7296(8) 0.1972(8) 0.144(5) Uani 1 1 d . A 1
Cl2 Cl 0.68583(18) 0.84460(19) 0.23537(16) 0.1355(8) Uani 1 1 d . A 1
Cl3 Cl 0.84230(19) 0.78268(15) 0.08461(12) 0.1018(5) Uani 1 1 d . A 1
C55 C 0.7951(12) 0.7443(10) 0.1777(9) 0.013(2) Uani 0.251(3) 1 d P B 2
Cl4 Cl 0.6492(3) 0.6941(3) 0.2275(2) 0.0395(11) Uani 0.251(3) 1 d P B 2
Cl5 Cl 0.7550(10) 0.8407(9) 0.1503(8) 0.162(5) Uani 0.251(3) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C19 2.008(3) . ?
Ru1 C24 2.031(3) . ?
Ru1 P2 2.3337(6) . ?
Ru1 P1 2.3412(6) . ?
Ru1 Cl1 2.4582(7) . ?
P1 C7 1.830(3) . ?
P1 C1 1.833(3) . ?
P1 C13 1.837(3) . ?
P2 C48 1.827(3) . ?
P2 C42 1.843(3) . ?
P2 C36 1.846(3) . ?
N1 N2 1.349(3) . ?
N1 C19 1.371(3) . ?
N1 C29 1.469(4) . ?
C70 N3 1.458(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C1 C2 1.387(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.389(5) . ?
C2 H5 0.9500 . ?
C3 C4 1.360(7) . ?
C3 H4 0.9500 . ?
C4 C5 1.368(6) . ?
C4 H1 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H3 0.9500 . ?
C6 H2 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C12 1.401(3) . ?
C8 C9 1.389(4) . ?
C8 H10 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H8 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H7 0.9500 . ?
C12 H6 0.9500 . ?
C13 C14 1.387(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.387(4) . ?
C14 H15 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H14 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H13 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H12 0.9500 . ?
C18 H11 0.9500 . ?
C19 C22 1.399(4) . ?
N2 N3 1.333(4) . ?
N3 C22 1.351(4) . ?
C22 C23 1.440(4) . ?
C23 C28 1.394(4) . ?
C23 C24 1.430(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.395(4) . ?
C25 H19 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H18 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H17 0.9500 . ?
C28 H16 0.9500 . ?
C29 C30 1.507(4) . ?
C29 H21 0.9900 . ?
C29 H27 0.9900 . ?
C30 C35 1.385(5) . ?
C30 C31 1.387(5) . ?
C31 C32 1.388(5) . ?
C31 H26 0.9500 . ?
C32 C33 1.369(7) . ?
C32 H25 0.9500 . ?
C33 C34 1.373(7) . ?
C33 H24 0.9500 . ?
C34 C35 1.389(5) . ?
C34 H23 0.9500 . ?
C35 H22 0.9500 . ?
C36 C41 1.386(4) . ?
C36 C37 1.401(4) . ?
C37 C38 1.391(4) . ?
C37 H32 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H31 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H30 0.9500 . ?
C40 C41 1.392(4) . ?
C40 H29 0.9500 . ?
C41 H28 0.9500 . ?
C42 C47 1.374(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.383(5) . ?
C43 H37 0.9500 . ?
C44 C45 1.363(6) . ?
C44 H33 0.9500 . ?
C45 C46 1.355(6) . ?
C45 H34 0.9500 . ?
C46 C47 1.393(5) . ?
C46 H35 0.9500 . ?
C47 H36 0.9500 . ?
C48 C53 1.385(4) . ?
C48 C49 1.403(4) . ?
C49 C50 1.376(4) . ?
C49 H42 0.9500 . ?
C50 C51 1.380(6) . ?
C50 H41 0.9500 . ?
C51 C52 1.372(6) . ?
C51 H40 0.9500 . ?
C52 C53 1.393(5) . ?
C52 H39 0.9500 . ?
C53 H38 0.9500 . ?
C54 Cl2 1.702(12) . ?
C54 Cl3 2.021(11) . ?
C55 Cl5 1.294(17) . ?
C55 Cl4 2.109(13) . ?

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
C19 Ru1 C24 77.16(11) . . ?
C19 Ru1 P2 91.32(7) . . ?
C24 Ru1 P2 91.57(7) . . ?
C19 Ru1 P1 87.84(7) . . ?
C24 Ru1 P1 92.39(7) . . ?
P2 Ru1 P1 175.67(2) . . ?
C19 Ru1 Cl1 165.01(8) . . ?
C24 Ru1 Cl1 117.38(8) . . ?
P2 Ru1 Cl1 91.83(2) . . ?
P1 Ru1 Cl1 87.92(2) . . ?
C7 P1 C1 102.45(12) . . ?
C7 P1 C13 102.68(13) . . ?
C1 P1 C13 101.86(13) . . ?
C7 P1 Ru1 112.82(9) . . ?
C1 P1 Ru1 117.35(9) . . ?
C13 P1 Ru1 117.53(9) . . ?
C48 P2 C42 105.01(13) . . ?
C48 P2 C36 101.48(12) . . ?
C42 P2 C36 101.83(12) . . ?
C48 P2 Ru1 112.86(8) . . ?
C42 P2 Ru1 111.53(9) . . ?
C36 P2 Ru1 122.25(9) . . ?
N2 N1 C19 114.7(2) . . ?
N2 N1 C29 117.2(2) . . ?
C19 N1 C29 128.0(2) . . ?
N3 C70 H70A 109.5 . . ?
N3 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N3 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 P1 121.2(2) . . ?
C6 C1 P1 120.0(2) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H5 119.9 . . ?
C3 C2 H5 119.9 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H4 119.5 . . ?
C2 C3 H4 119.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H1 120.0 . . ?
C5 C4 H1 120.0 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H3 119.8 . . ?
C6 C5 H3 119.8 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H2 120.0 . . ?
C1 C6 H2 120.0 . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 P1 118.63(19) . . ?
C12 C7 P1 123.1(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H10 119.6 . . ?
C7 C8 H10 119.6 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H8 120.2 . . ?
C9 C10 H8 120.2 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H7 119.8 . . ?
C12 C11 H7 119.8 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H6 119.6 . . ?
C7 C12 H6 119.6 . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 P1 118.5(2) . . ?
C18 C13 P1 122.7(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H15 119.5 . . ?
C13 C14 H15 119.5 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H14 120.0 . . ?
C14 C15 H14 120.0 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H13 120.1 . . ?
C17 C16 H13 120.1 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H12 119.8 . . ?
C18 C17 H12 119.8 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H11 119.9 . . ?
C13 C18 H11 119.9 . . ?
N1 C19 C22 101.9(2) . . ?
N1 C19 Ru1 140.6(2) . . ?
C22 C19 Ru1 117.48(19) . . ?
N3 N2 N1 103.2(2) . . ?
N2 N3 C22 112.2(2) . . ?
N2 N3 C70 118.2(3) . . ?
C22 N3 C70 129.6(3) . . ?
N3 C22 C19 108.1(2) . . ?
N3 C22 C23 135.4(3) . . ?
C19 C22 C23 116.4(2) . . ?
C28 C23 C24 122.5(3) . . ?
C28 C23 C22 128.7(3) . . ?
C24 C23 C22 108.6(2) . . ?
C25 C24 C23 115.9(2) . . ?
C25 C24 Ru1 124.3(2) . . ?
C23 C24 Ru1 119.79(19) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H19 119.3 . . ?
C24 C25 H19 119.3 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H18 119.5 . . ?
C25 C26 H18 119.5 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H17 120.2 . . ?
C28 C27 H17 120.2 . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 H16 120.4 . . ?
C23 C28 H16 120.4 . . ?
N1 C29 C30 113.2(2) . . ?
N1 C29 H21 108.9 . . ?
C30 C29 H21 108.9 . . ?
N1 C29 H27 108.9 . . ?
C30 C29 H27 108.9 . . ?
H21 C29 H27 107.7 . . ?
C35 C30 C31 119.4(3) . . ?
C35 C30 C29 119.7(3) . . ?
C31 C30 C29 121.0(3) . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H26 120.0 . . ?
C32 C31 H26 120.0 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H25 119.9 . . ?
C31 C32 H25 119.9 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H24 119.7 . . ?
C34 C33 H24 119.7 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H23 120.1 . . ?
C35 C34 H23 120.1 . . ?
C30 C35 C34 120.2(4) . . ?
C30 C35 H22 119.9 . . ?
C34 C35 H22 119.9 . . ?
C41 C36 C37 118.7(2) . . ?
C41 C36 P2 119.40(19) . . ?
C37 C36 P2 121.8(2) . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H32 119.9 . . ?
C36 C37 H32 119.9 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H31 119.7 . . ?
C37 C38 H31 119.7 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H30 120.2 . . ?
C40 C39 H30 120.2 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H29 119.9 . . ?
C41 C40 H29 119.9 . . ?
C36 C41 C40 120.7(3) . . ?
C36 C41 H28 119.7 . . ?
C40 C41 H28 119.7 . . ?
C47 C42 C43 117.3(3) . . ?
C47 C42 P2 118.4(2) . . ?
C43 C42 P2 124.2(2) . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H37 119.4 . . ?
C42 C43 H37 119.4 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H33 119.9 . . ?
C43 C44 H33 119.9 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H34 120.2 . . ?
C44 C45 H34 120.2 . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H35 119.8 . . ?
C47 C46 H35 119.8 . . ?
C42 C47 C46 121.1(3) . . ?
C42 C47 H36 119.4 . . ?
C46 C47 H36 119.4 . . ?
C53 C48 C49 118.5(3) . . ?
C53 C48 P2 122.8(2) . . ?
C49 C48 P2 118.1(2) . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H42 119.8 . . ?
C48 C49 H42 119.8 . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H41 119.7 . . ?
C51 C50 H41 119.7 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H40 120.2 . . ?
C50 C51 H40 120.2 . . ?
C51 C52 C53 120.6(4) . . ?
C51 C52 H39 119.7 . . ?
C53 C52 H39 119.7 . . ?
C48 C53 C52 120.2(3) . . ?
C48 C53 H38 119.9 . . ?
C52 C53 H38 119.9 . . ?
Cl2 C54 Cl3 98.6(5) . . ?
Cl5 C55 Cl4 113.3(9) . . ?

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
C19 Ru1 P1 C7 85.09(12) . . . . ?
C24 Ru1 P1 C7 162.14(12) . . . . ?
P2 Ru1 P1 C7 6.2(4) . . . . ?
Cl1 Ru1 P1 C7 -80.53(10) . . . . ?
C19 Ru1 P1 C1 -33.66(13) . . . . ?
C24 Ru1 P1 C1 43.39(13) . . . . ?
P2 Ru1 P1 C1 -112.6(3) . . . . ?
Cl1 Ru1 P1 C1 160.72(11) . . . . ?
C19 Ru1 P1 C13 -155.70(13) . . . . ?
C24 Ru1 P1 C13 -78.66(13) . . . . ?
P2 Ru1 P1 C13 125.4(3) . . . . ?
Cl1 Ru1 P1 C13 38.68(11) . . . . ?
C19 Ru1 P2 C48 17.50(13) . . . . ?
C24 Ru1 P2 C48 -59.68(13) . . . . ?
P1 Ru1 P2 C48 96.3(3) . . . . ?
Cl1 Ru1 P2 C48 -177.15(10) . . . . ?
C19 Ru1 P2 C42 -100.43(12) . . . . ?
C24 Ru1 P2 C42 -177.62(12) . . . . ?
P1 Ru1 P2 C42 -21.6(4) . . . . ?
Cl1 Ru1 P2 C42 64.91(10) . . . . ?
C19 Ru1 P2 C36 138.93(13) . . . . ?
C24 Ru1 P2 C36 61.74(13) . . . . ?
P1 Ru1 P2 C36 -142.3(3) . . . . ?
Cl1 Ru1 P2 C36 -55.73(10) . . . . ?
C7 P1 C1 C2 133.8(3) . . . . ?
C13 P1 C1 C2 27.7(3) . . . . ?
Ru1 P1 C1 C2 -102.1(3) . . . . ?
C7 P1 C1 C6 -51.5(2) . . . . ?
C13 P1 C1 C6 -157.5(2) . . . . ?
Ru1 P1 C1 C6 72.6(2) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
P1 C1 C2 C3 176.3(3) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
P1 C1 C6 C5 -177.1(2) . . . . ?
C1 P1 C7 C8 155.4(2) . . . . ?
C13 P1 C7 C8 -99.2(2) . . . . ?
Ru1 P1 C7 C8 28.3(3) . . . . ?
C1 P1 C7 C12 -26.7(3) . . . . ?
C13 P1 C7 C12 78.7(3) . . . . ?
Ru1 P1 C7 C12 -153.8(2) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?
P1 C7 C8 C9 177.4(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
P1 C7 C12 C11 -177.1(2) . . . . ?
C7 P1 C13 C14 159.9(2) . . . . ?
C1 P1 C13 C14 -94.2(2) . . . . ?
Ru1 P1 C13 C14 35.5(3) . . . . ?
C7 P1 C13 C18 -21.6(3) . . . . ?
C1 P1 C13 C18 84.2(3) . . . . ?
Ru1 P1 C13 C18 -146.0(2) . . . . ?
C18 C13 C14 C15 -1.2(5) . . . . ?
P1 C13 C14 C15 177.3(2) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
P1 C13 C18 C17 -177.2(3) . . . . ?
N2 N1 C19 C22 0.1(3) . . . . ?
C29 N1 C19 C22 176.6(3) . . . . ?
N2 N1 C19 Ru1 177.6(2) . . . . ?
C29 N1 C19 Ru1 -6.0(5) . . . . ?
C24 Ru1 C19 N1 176.3(3) . . . . ?
P2 Ru1 C19 N1 85.0(3) . . . . ?
P1 Ru1 C19 N1 -90.7(3) . . . . ?
Cl1 Ru1 C19 N1 -17.1(5) . . . . ?
C24 Ru1 C19 C22 -6.47(19) . . . . ?
P2 Ru1 C19 C22 -97.78(19) . . . . ?
P1 Ru1 C19 C22 86.47(19) . . . . ?
Cl1 Ru1 C19 C22 160.13(19) . . . . ?
C19 N1 N2 N3 0.0(3) . . . . ?
C29 N1 N2 N3 -176.8(2) . . . . ?
N1 N2 N3 C22 -0.2(3) . . . . ?
N1 N2 N3 C70 -178.0(3) . . . . ?
N2 N3 C22 C19 0.3(3) . . . . ?
C70 N3 C22 C19 177.7(3) . . . . ?
N2 N3 C22 C23 175.9(3) . . . . ?
C70 N3 C22 C23 -6.6(5) . . . . ?
N1 C19 C22 N3 -0.2(3) . . . . ?
Ru1 C19 C22 N3 -178.41(18) . . . . ?
N1 C19 C22 C23 -176.8(2) . . . . ?
Ru1 C19 C22 C23 5.0(3) . . . . ?
N3 C22 C23 C28 1.1(5) . . . . ?
C19 C22 C23 C28 176.5(3) . . . . ?
N3 C22 C23 C24 -174.4(3) . . . . ?
C19 C22 C23 C24 1.0(3) . . . . ?
C28 C23 C24 C25 -3.4(4) . . . . ?
C22 C23 C24 C25 172.4(2) . . . . ?
C28 C23 C24 Ru1 177.5(2) . . . . ?
C22 C23 C24 Ru1 -6.6(3) . . . . ?
C19 Ru1 C24 C25 -171.6(2) . . . . ?
P2 Ru1 C24 C25 -80.6(2) . . . . ?
P1 Ru1 C24 C25 101.1(2) . . . . ?
Cl1 Ru1 C24 C25 12.2(2) . . . . ?
C19 Ru1 C24 C23 7.37(19) . . . . ?
P2 Ru1 C24 C23 98.36(19) . . . . ?
P1 Ru1 C24 C23 -79.87(19) . . . . ?
Cl1 Ru1 C24 C23 -168.76(17) . . . . ?
C23 C24 C25 C26 2.3(4) . . . . ?
Ru1 C24 C25 C26 -178.7(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C24 C23 C28 C27 2.2(4) . . . . ?
C22 C23 C28 C27 -172.8(3) . . . . ?
N2 N1 C29 C30 -47.4(4) . . . . ?
C19 N1 C29 C30 136.3(3) . . . . ?
N1 C29 C30 C35 -100.6(4) . . . . ?
N1 C29 C30 C31 81.1(4) . . . . ?
C35 C30 C31 C32 0.7(5) . . . . ?
C29 C30 C31 C32 178.9(3) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C31 C30 C35 C34 -0.8(5) . . . . ?
C29 C30 C35 C34 -179.0(3) . . . . ?
C33 C34 C35 C30 0.3(6) . . . . ?
C48 P2 C36 C41 151.1(2) . . . . ?
C42 P2 C36 C41 -100.7(2) . . . . ?
Ru1 P2 C36 C41 24.4(3) . . . . ?
C48 P2 C36 C37 -32.1(3) . . . . ?
C42 P2 C36 C37 76.1(2) . . . . ?
Ru1 P2 C36 C37 -158.75(19) . . . . ?
C41 C36 C37 C38 1.8(4) . . . . ?
P2 C36 C37 C38 -175.0(2) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C37 C36 C41 C40 -1.5(4) . . . . ?
P2 C36 C41 C40 175.4(2) . . . . ?
C39 C40 C41 C36 0.0(4) . . . . ?
C48 P2 C42 C47 -122.1(3) . . . . ?
C36 P2 C42 C47 132.4(3) . . . . ?
Ru1 P2 C42 C47 0.4(3) . . . . ?
C48 P2 C42 C43 62.1(3) . . . . ?
C36 P2 C42 C43 -43.3(3) . . . . ?
Ru1 P2 C42 C43 -175.3(2) . . . . ?
C47 C42 C43 C44 1.4(5) . . . . ?
P2 C42 C43 C44 177.2(3) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C43 C44 C45 C46 -2.4(7) . . . . ?
C44 C45 C46 C47 3.7(7) . . . . ?
C43 C42 C47 C46 -0.2(6) . . . . ?
P2 C42 C47 C46 -176.2(3) . . . . ?
C45 C46 C47 C42 -2.4(7) . . . . ?
C42 P2 C48 C53 23.4(3) . . . . ?
C36 P2 C48 C53 129.1(3) . . . . ?
Ru1 P2 C48 C53 -98.3(2) . . . . ?
C42 P2 C48 C49 -165.6(2) . . . . ?
C36 P2 C48 C49 -59.8(2) . . . . ?
Ru1 P2 C48 C49 72.7(2) . . . . ?
C53 C48 C49 C50 0.8(4) . . . . ?
P2 C48 C49 C50 -170.6(2) . . . . ?
C48 C49 C50 C51 -0.3(4) . . . . ?
C49 C50 C51 C52 -0.4(5) . . . . ?
C50 C51 C52 C53 0.4(6) . . . . ?
C49 C48 C53 C52 -0.7(5) . . . . ?
P2 C48 C53 C52 170.3(3) . . . . ?
C51 C52 C53 C48 0.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 1028681'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid003_0ma

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C73 H74 Cl N3 P2 Ru'
_chemical_formula_weight         1191.81

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   34.0795(14)
_cell_length_b                   12.2507(5)
_cell_length_c                   14.5298(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6066.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            98657
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.52
_reflns_number_total             13924
_reflns_number_gt                11241
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0331P)²+4.3320P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         13924
_refine_ls_number_parameters     681
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.839600(6) 0.885351(18) 0.702291(19) 0.01254(5) Uani 1 1 d . . .
Cl1 Cl 0.84437(2) 1.00779(7) 0.83631(6) 0.02175(18) Uani 1 1 d . . .
P1 P 0.77397(2) 0.84263(7) 0.73498(6) 0.01399(17) Uani 1 1 d . . .
P2 P 0.90185(2) 0.93243(7) 0.64555(6) 0.01502(18) Uani 1 1 d . . .
N1 N 0.84747(8) 0.5978(2) 0.55995(19) 0.0198(6) Uani 1 1 d . . .
N2 N 0.86276(8) 0.5531(2) 0.6361(2) 0.0208(6) Uani 1 1 d . . .
N3 N 0.86299(7) 0.63835(19) 0.6959(2) 0.0162(6) Uani 1 1 d . . .
C1 C 0.76031(9) 0.8030(3) 0.8528(2) 0.0159(7) Uani 1 1 d . . .
C2 C 0.72144(10) 0.7965(3) 0.8803(3) 0.0228(8) Uani 1 1 d . . .
H2B H 0.7012 0.8118 0.8372 0.027 Uiso 1 1 calc R . .
C3 C 0.71179(11) 0.7681(3) 0.9696(3) 0.0257(8) Uani 1 1 d . . .
H3A H 0.6851 0.7636 0.9877 0.031 Uiso 1 1 calc R . .
C4 C 0.74120(11) 0.7463(3) 1.0323(3) 0.0272(9) Uani 1 1 d . . .
H4A H 0.7346 0.7270 1.0937 0.033 Uiso 1 1 calc R . .
C5 C 0.77998(11) 0.7524(3) 1.0064(3) 0.0282(9) Uani 1 1 d . . .
H5A H 0.8001 0.7367 1.0496 0.034 Uiso 1 1 calc R . .
C6 C 0.78962(10) 0.7819(3) 0.9165(2) 0.0211(8) Uani 1 1 d . . .
H6A H 0.8164 0.7875 0.8988 0.025 Uiso 1 1 calc R . .
C7 C 0.75379(9) 0.7295(3) 0.6679(2) 0.0154(7) Uani 1 1 d . . .
C8 C 0.75401(8) 0.6229(3) 0.7028(4) 0.0240(6) Uani 1 1 d . . .
H8A H 0.7618 0.6103 0.7647 0.029 Uiso 1 1 calc R . .
C9 C 0.74295(11) 0.5353(3) 0.6474(3) 0.0284(9) Uani 1 1 d . . .
H9A H 0.7436 0.4633 0.6717 0.034 Uiso 1 1 calc R . .
C10 C 0.73113(11) 0.5519(3) 0.5582(3) 0.0325(9) Uani 1 1 d . . .
H10A H 0.7236 0.4917 0.5211 0.039 Uiso 1 1 calc R . .
C11 C 0.73023(11) 0.6570(3) 0.5224(3) 0.0275(9) Uani 1 1 d . . .
H11A H 0.7217 0.6689 0.4610 0.033 Uiso 1 1 calc R . .
C12 C 0.74192(10) 0.7450(3) 0.5767(2) 0.0202(7) Uani 1 1 d . . .
H12A H 0.7418 0.8165 0.5514 0.024 Uiso 1 1 calc R . .
C13 C 0.73873(8) 0.9548(2) 0.7171(2) 0.0147(7) Uani 1 1 d . . .
C14 C 0.70023(9) 0.9390(3) 0.6877(3) 0.0237(8) Uani 1 1 d . . .
H14A H 0.6919 0.8682 0.6695 0.028 Uiso 1 1 calc R . .
C15 C 0.67401(10) 1.0255(3) 0.6847(2) 0.0242(8) Uani 1 1 d . . .
H15A H 0.6479 1.0139 0.6639 0.029 Uiso 1 1 calc R . .
C16 C 0.68567(9) 1.1282(3) 0.7118(3) 0.0230(8) Uani 1 1 d . . .
H16A H 0.6676 1.1872 0.7108 0.028 Uiso 1 1 calc R . .
C17 C 0.72399(11) 1.1452(3) 0.7405(3) 0.0250(8) Uani 1 1 d . . .
H17A H 0.7322 1.2162 0.7583 0.030 Uiso 1 1 calc R . .
C18 C 0.75034(9) 1.0591(3) 0.7433(2) 0.0180(7) Uani 1 1 d . . .
H18A H 0.7765 1.0715 0.7632 0.022 Uiso 1 1 calc R . .
C19 C 0.94545(9) 0.9045(2) 0.7156(3) 0.0180(8) Uani 1 1 d . . .
C20 C 0.94113(10) 0.8943(3) 0.8114(2) 0.0190(7) Uani 1 1 d . . .
H20A H 0.9157 0.8979 0.8381 0.023 Uiso 1 1 calc R . .
C21 C 0.97364(10) 0.8790(3) 0.8670(3) 0.0236(8) Uani 1 1 d . . .
H21A H 0.9705 0.8723 0.9317 0.028 Uiso 1 1 calc R . .
C22 C 1.01086(10) 0.8734(3) 0.8285(3) 0.0262(8) Uani 1 1 d . . .
H22A H 1.0332 0.8647 0.8669 0.031 Uiso 1 1 calc R . .
C23 C 1.01528(10) 0.8804(3) 0.7348(3) 0.0256(8) Uani 1 1 d . . .
H23A H 1.0407 0.8745 0.7083 0.031 Uiso 1 1 calc R . .
C24 C 0.98313(9) 0.8960(3) 0.6788(2) 0.0203(8) Uani 1 1 d . . .
H24A H 0.9867 0.9011 0.6141 0.024 Uiso 1 1 calc R . .
C25 C 0.91469(9) 0.8622(3) 0.5379(2) 0.0208(8) Uani 1 1 d . . .
C26 C 0.90704(11) 0.9085(3) 0.4521(2) 0.0278(9) Uani 1 1 d . . .
H26A H 0.8982 0.9819 0.4482 0.033 Uiso 1 1 calc R . .
C27 C 0.91234(12) 0.8475(4) 0.3721(3) 0.0411(11) Uani 1 1 d . . .
H27A H 0.9073 0.8799 0.3139 0.049 Uiso 1 1 calc R . .
C28 C 0.92480(12) 0.7407(4) 0.3767(3) 0.0426(12) Uani 1 1 d . . .
H28A H 0.9279 0.6993 0.3219 0.051 Uiso 1 1 calc R . .
C29 C 0.93286(11) 0.6936(4) 0.4619(3) 0.0373(11) Uani 1 1 d . . .
H29A H 0.9417 0.6202 0.4654 0.045 Uiso 1 1 calc R . .
C30 C 0.92788(10) 0.7542(3) 0.5413(3) 0.0271(8) Uani 1 1 d . . .
H30A H 0.9335 0.7218 0.5992 0.032 Uiso 1 1 calc R . .
C31 C 0.90885(9) 1.0768(3) 0.6151(2) 0.0171(7) Uani 1 1 d . . .
C32 C 0.88118(10) 1.1543(3) 0.6424(2) 0.0207(7) Uani 1 1 d . . .
H32A H 0.8583 1.1315 0.6743 0.025 Uiso 1 1 calc R . .
C33 C 0.88665(11) 1.2648(3) 0.6234(2) 0.0262(8) Uani 1 1 d . . .
H33A H 0.8678 1.3169 0.6434 0.031 Uiso 1 1 calc R . .
C34 C 0.91941(12) 1.2985(3) 0.5755(3) 0.0280(9) Uani 1 1 d . . .
H34A H 0.9231 1.3737 0.5624 0.034 Uiso 1 1 calc R . .
C35 C 0.94694(12) 1.2226(3) 0.5464(3) 0.0299(10) Uani 1 1 d . . .
H35A H 0.9695 1.2460 0.5133 0.036 Uiso 1 1 calc R . .
C36 C 0.94172(10) 1.1131(3) 0.5655(3) 0.0256(8) Uani 1 1 d . . .
H36A H 0.9606 1.0617 0.5447 0.031 Uiso 1 1 calc R . .
C37 C 0.82266(9) 0.8893(3) 0.5680(2) 0.0159(7) Uani 1 1 d . . .
C38 C 0.80955(9) 0.9836(3) 0.5228(2) 0.0190(7) Uani 1 1 d . . .
H38A H 0.8068 1.0495 0.5566 0.023 Uiso 1 1 calc R . .
C39 C 0.80047(11) 0.9825(3) 0.4293(3) 0.0269(8) Uani 1 1 d . . .
H39A H 0.7914 1.0475 0.4008 0.032 Uiso 1 1 calc R . .
C40 C 0.80440(10) 0.8885(3) 0.3771(3) 0.0249(8) Uani 1 1 d . . .
H40A H 0.7988 0.8895 0.3131 0.030 Uiso 1 1 calc R . .
C41 C 0.81671(10) 0.7921(3) 0.4197(2) 0.0225(8) Uani 1 1 d . . .
H41A H 0.8193 0.7267 0.3851 0.027 Uiso 1 1 calc R . .
C42 C 0.82512(10) 0.7931(3) 0.5128(2) 0.0182(7) Uani 1 1 d . . .
C43 C 0.83905(9) 0.7049(3) 0.5702(2) 0.0155(7) Uani 1 1 d . . .
C44 C 0.84862(9) 0.7338(3) 0.6603(2) 0.0162(7) Uani 1 1 d . . .
C45 C 0.84235(12) 0.5293(3) 0.4788(3) 0.0319(9) Uani 1 1 d . . .
H45A H 0.8515 0.4551 0.4923 0.048 Uiso 1 1 calc R . .
H45B H 0.8576 0.5595 0.4276 0.048 Uiso 1 1 calc R . .
H45C H 0.8145 0.5273 0.4619 0.048 Uiso 1 1 calc R . .
C46 C 0.87795(10) 0.6219(3) 0.7901(2) 0.0208(7) Uani 1 1 d . . .
H46A H 0.8561 0.6337 0.8339 0.025 Uiso 1 1 calc R . .
H46B H 0.8981 0.6783 0.8027 0.025 Uiso 1 1 calc R . .
C47 C 0.89564(10) 0.5116(3) 0.8089(2) 0.0190(7) Uani 1 1 d . . .
C48 C 0.93635(10) 0.4942(3) 0.8058(3) 0.0257(8) Uani 1 1 d . . .
C49 C 0.95089(10) 0.3908(3) 0.8255(3) 0.0256(8) Uani 1 1 d . . .
H49A H 0.9784 0.3793 0.8227 0.031 Uiso 1 1 calc R . .
C50 C 0.92696(10) 0.3040(3) 0.8492(3) 0.0208(8) Uani 1 1 d . . .
C51 C 0.88685(10) 0.3228(3) 0.8536(2) 0.0209(8) Uani 1 1 d . . .
H51A H 0.8699 0.2645 0.8704 0.025 Uiso 1 1 calc R . .
C52 C 0.87076(9) 0.4243(3) 0.8342(2) 0.0189(7) Uani 1 1 d . . .
C53 C 0.96645(11) 0.5812(3) 0.7778(3) 0.0310(9) Uani 1 1 d . . .
H53A H 0.9524 0.6525 0.7722 0.037 Uiso 1 1 calc R . .
C54 C 0.98420(13) 0.5544(3) 0.6842(3) 0.0512(14) Uani 1 1 d . . .
H54A H 0.9632 0.5474 0.6385 0.077 Uiso 1 1 calc R . .
H54B H 0.9987 0.4855 0.6882 0.077 Uiso 1 1 calc R . .
H54C H 1.0021 0.6130 0.6657 0.077 Uiso 1 1 calc R . .
C55 C 0.99804(13) 0.5934(4) 0.8526(4) 0.0522(14) Uani 1 1 d . . .
H55A H 1.0169 0.6496 0.8340 0.078 Uiso 1 1 calc R . .
H55B H 1.0117 0.5237 0.8607 0.078 Uiso 1 1 calc R . .
H55C H 0.9856 0.6147 0.9107 0.078 Uiso 1 1 calc R . .
C56 C 0.94347(11) 0.1903(3) 0.8655(3) 0.0230(9) Uani 1 1 d . . .
H56A H 0.9222 0.1358 0.8537 0.028 Uiso 1 1 calc R . .
C57 C 0.95739(16) 0.1774(4) 0.9662(3) 0.0525(13) Uani 1 1 d . . .
H57A H 0.9676 0.1035 0.9754 0.079 Uiso 1 1 calc R . .
H57B H 0.9353 0.1899 1.0079 0.079 Uiso 1 1 calc R . .
H57C H 0.9781 0.2307 0.9790 0.079 Uiso 1 1 calc R . .
C58 C 0.97751(11) 0.1653(3) 0.8023(3) 0.0310(9) Uani 1 1 d . . .
H58A H 0.9689 0.1717 0.7381 0.046 Uiso 1 1 calc R . .
H58B H 0.9868 0.0909 0.8138 0.046 Uiso 1 1 calc R . .
H58C H 0.9988 0.2172 0.8138 0.046 Uiso 1 1 calc R . .
C59 C 0.82658(10) 0.4392(3) 0.8418(3) 0.0233(8) Uani 1 1 d . . .
H59A H 0.8195 0.5066 0.8068 0.028 Uiso 1 1 calc R . .
C60 C 0.81538(11) 0.4578(4) 0.9416(3) 0.0337(10) Uani 1 1 d . . .
H60A H 0.8305 0.5193 0.9663 0.051 Uiso 1 1 calc R . .
H60B H 0.8211 0.3919 0.9774 0.051 Uiso 1 1 calc R . .
H60C H 0.7873 0.4742 0.9456 0.051 Uiso 1 1 calc R . .
C61 C 0.80340(10) 0.3448(4) 0.8007(3) 0.0381(10) Uani 1 1 d . . .
H61A H 0.8112 0.3343 0.7364 0.057 Uiso 1 1 calc R . .
H61B H 0.7753 0.3613 0.8036 0.057 Uiso 1 1 calc R . .
H61C H 0.8088 0.2780 0.8356 0.057 Uiso 1 1 calc R . .
C62 C 0.94584(13) 0.8459(4) 0.1285(3) 0.0428(11) Uani 1 1 d . . .
H62A H 0.9645 0.8867 0.1628 0.051 Uiso 1 1 calc R . .
C63 C 0.95053(14) 0.7348(4) 0.1187(3) 0.0486(12) Uani 1 1 d . . .
H63A H 0.9723 0.6992 0.1464 0.058 Uiso 1 1 calc R . .
C64 C 0.92355(15) 0.6754(4) 0.0687(3) 0.0534(13) Uani 1 1 d . . .
H64A H 0.9262 0.5986 0.0620 0.064 Uiso 1 1 calc R . .
C65 C 0.89218(15) 0.7315(4) 0.0281(4) 0.0536(13) Uiso 1 1 d . . .
H65A H 0.8736 0.6922 -0.0076 0.064 Uiso 1 1 calc R . .
C66 C 0.88797(15) 0.8397(4) 0.0388(4) 0.0530(13) Uiso 1 1 d . . .
H66A H 0.8664 0.8761 0.0111 0.064 Uiso 1 1 calc R . .
C67 C 0.91467(14) 0.8978(4) 0.0896(3) 0.0464(12) Uani 1 1 d . . .
H67A H 0.9114 0.9743 0.0975 0.056 Uiso 1 1 calc R . .
C68 C 0.87478(18) 0.1876(5) 1.3134(5) 0.0804(18) Uiso 1 1 d . . .
H68A H 0.8703 0.1529 1.3709 0.096 Uiso 1 1 calc R . .
C69 C 0.86027(18) 0.1395(5) 1.2343(4) 0.0754(17) Uiso 1 1 d . . .
H69A H 0.8458 0.0733 1.2382 0.090 Uiso 1 1 calc R . .
C70 C 0.86658(18) 0.1859(5) 1.1526(5) 0.0766(18) Uiso 1 1 d . . .
H70A H 0.8567 0.1535 1.0979 0.092 Uiso 1 1 calc R . .
C71 C 0.88782(15) 0.2824(4) 1.1491(4) 0.0576(14) Uiso 1 1 d . . .
H71A H 0.8929 0.3165 1.0916 0.069 Uiso 1 1 calc R . .
C72 C 0.90131(14) 0.3279(4) 1.2284(3) 0.0518(13) Uiso 1 1 d . . .
H72A H 0.9157 0.3944 1.2258 0.062 Uiso 1 1 calc R . .
C73 C 0.89466(17) 0.2802(5) 1.3114(4) 0.0694(16) Uiso 1 1 d . . .
H73A H 0.9040 0.3126 1.3666 0.083 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 C44 1.979(3) . ?
Ru1 C37 2.036(3) . ?
Ru1 P1 2.3457(8) . ?
Ru1 P2 2.3481(9) . ?
Ru1 Cl1 2.4634(8) . ?
P1 C7 1.829(3) . ?
P1 C1 1.840(3) . ?
P1 C13 1.844(3) . ?
P2 C19 1.833(3) . ?
P2 C25 1.837(4) . ?
P2 C31 1.838(3) . ?
N1 N2 1.340(4) . ?
N1 C43 1.352(4) . ?
N1 C45 1.457(4) . ?
N2 N3 1.358(4) . ?
N3 C44 1.369(4) . ?
N3 C46 1.475(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.386(5) . ?
C2 C3 1.384(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.398(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.372(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.391(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.395(4) . ?
C19 C20 1.405(5) . ?
C20 C21 1.384(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(5) . ?
C25 C30 1.399(5) . ?
C26 C27 1.394(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.394(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.405(5) . ?
C32 C33 1.394(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.401(5) . ?
C37 C42 1.428(5) . ?
C38 C39 1.393(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.446(5) . ?
C43 C44 1.394(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.505(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.404(5) . ?
C47 C52 1.414(5) . ?
C48 C49 1.391(5) . ?
C48 C53 1.534(5) . ?
C49 C50 1.384(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.388(5) . ?
C50 C56 1.520(5) . ?
C51 C52 1.388(5) . ?
C51 H51A 0.9500 . ?
C52 C59 1.521(5) . ?
C53 C54 1.524(6) . ?
C53 C55 1.537(6) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.512(5) . ?
C56 C57 1.545(6) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.516(5) . ?
C59 C61 1.523(5) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.361(6) . ?
C62 C63 1.378(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.379(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.401(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.343(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.370(7) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C73 1.323(8) . ?
C68 C69 1.382(8) . ?
C68 H68A 0.9500 . ?
C69 C70 1.334(8) . ?
C69 H69A 0.9500 . ?
C70 C71 1.388(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.361(7) . ?
C71 H71A 0.9500 . ?
C72 C73 1.359(7) . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Ru1 C37 76.75(13) . . ?
C44 Ru1 P1 90.07(9) . . ?
C37 Ru1 P1 85.93(9) . . ?
C44 Ru1 P2 88.96(9) . . ?
C37 Ru1 P2 85.05(9) . . ?
P1 Ru1 P2 170.91(3) . . ?
C44 Ru1 Cl1 143.62(10) . . ?
C37 Ru1 Cl1 139.63(10) . . ?
P1 Ru1 Cl1 92.22(3) . . ?
P2 Ru1 Cl1 93.92(3) . . ?
C7 P1 C1 101.61(15) . . ?
C7 P1 C13 104.16(14) . . ?
C1 P1 C13 99.39(14) . . ?
C7 P1 Ru1 114.82(10) . . ?
C1 P1 Ru1 119.25(11) . . ?
C13 P1 Ru1 115.23(10) . . ?
C19 P2 C25 101.09(16) . . ?
C19 P2 C31 102.01(14) . . ?
C25 P2 C31 102.40(16) . . ?
C19 P2 Ru1 119.43(12) . . ?
C25 P2 Ru1 113.51(11) . . ?
C31 P2 Ru1 115.97(11) . . ?
N2 N1 C43 112.8(3) . . ?
N2 N1 C45 118.7(3) . . ?
C43 N1 C45 128.5(3) . . ?
N1 N2 N3 102.5(2) . . ?
N2 N3 C44 114.3(3) . . ?
N2 N3 C46 119.4(2) . . ?
C44 N3 C46 126.3(3) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 P1 121.7(3) . . ?
C6 C1 P1 119.2(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2B 119.6 . . ?
C1 C2 H2B 119.6 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C12 C7 C8 118.1(3) . . ?
C12 C7 P1 120.8(3) . . ?
C8 C7 P1 120.7(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 P1 117.5(2) . . ?
C14 C13 P1 123.6(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C24 C19 C20 118.0(3) . . ?
C24 C19 P2 123.2(3) . . ?
C20 C19 P2 118.8(2) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24A 119.5 . . ?
C19 C24 H24A 119.5 . . ?
C26 C25 C30 118.4(3) . . ?
C26 C25 P2 121.8(3) . . ?
C30 C25 P2 119.3(3) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C25 121.2(4) . . ?
C29 C30 H30A 119.4 . . ?
C25 C30 H30A 119.4 . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 P2 119.9(3) . . ?
C36 C31 P2 122.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C38 C37 C42 115.8(3) . . ?
C38 C37 Ru1 124.0(2) . . ?
C42 C37 Ru1 120.1(2) . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 H41A 120.4 . . ?
C40 C41 H41A 120.4 . . ?
C41 C42 C37 123.0(3) . . ?
C41 C42 C43 128.7(3) . . ?
C37 C42 C43 108.2(3) . . ?
N1 C43 C44 107.5(3) . . ?
N1 C43 C42 137.1(3) . . ?
C44 C43 C42 115.4(3) . . ?
N3 C44 C43 102.8(3) . . ?
N3 C44 Ru1 137.7(3) . . ?
C43 C44 Ru1 119.4(2) . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 C47 115.4(3) . . ?
N3 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
N3 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C52 119.1(3) . . ?
C48 C47 C46 121.7(3) . . ?
C52 C47 C46 119.1(3) . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 C53 116.7(3) . . ?
C47 C48 C53 124.3(3) . . ?
C50 C49 C48 122.8(3) . . ?
C50 C49 H49A 118.6 . . ?
C48 C49 H49A 118.6 . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 C56 121.6(3) . . ?
C51 C50 C56 120.6(3) . . ?
C52 C51 C50 121.9(3) . . ?
C52 C51 H51A 119.0 . . ?
C50 C51 H51A 119.0 . . ?
C51 C52 C47 119.6(3) . . ?
C51 C52 C59 118.9(3) . . ?
C47 C52 C59 121.5(3) . . ?
C54 C53 C48 110.7(3) . . ?
C54 C53 C55 111.9(4) . . ?
C48 C53 C55 110.4(3) . . ?
C54 C53 H53A 107.9 . . ?
C48 C53 H53A 107.9 . . ?
C55 C53 H53A 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C50 112.0(3) . . ?
C58 C56 C57 108.6(3) . . ?
C50 C56 C57 110.8(3) . . ?
C58 C56 H56A 108.5 . . ?
C50 C56 H56A 108.5 . . ?
C57 C56 H56A 108.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C52 109.7(3) . . ?
C60 C59 C61 111.0(3) . . ?
C52 C59 C61 113.2(3) . . ?
C60 C59 H59A 107.6 . . ?
C52 C59 H59A 107.6 . . ?
C61 C59 H59A 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 120.6(4) . . ?
C67 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63A 120.1 . . ?
C64 C63 H63A 120.1 . . ?
C63 C64 C65 118.2(5) . . ?
C63 C64 H64A 120.9 . . ?
C65 C64 H64A 120.9 . . ?
C66 C65 C64 121.1(5) . . ?
C66 C65 H65A 119.4 . . ?
C64 C65 H65A 119.4 . . ?
C65 C66 C67 120.3(5) . . ?
C65 C66 H66A 119.9 . . ?
C67 C66 H66A 119.9 . . ?
C62 C67 C66 120.0(5) . . ?
C62 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C73 C68 C69 122.1(7) . . ?
C73 C68 H68A 118.9 . . ?
C69 C68 H68A 118.9 . . ?
C70 C69 C68 120.0(6) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 118.7(6) . . ?
C69 C70 H70A 120.6 . . ?
C71 C70 H70A 120.6 . . ?
C72 C71 C70 119.6(6) . . ?
C72 C71 H71A 120.2 . . ?
C70 C71 H71A 120.2 . . ?
C73 C72 C71 121.3(5) . . ?
C73 C72 H72A 119.4 . . ?
C71 C72 H72A 119.4 . . ?
C68 C73 C72 118.2(6) . . ?
C68 C73 H73A 120.9 . . ?
C72 C73 H73A 120.9 . . ?

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
C44 Ru1 P1 C7 -25.73(15) . . . . ?
C37 Ru1 P1 C7 50.98(15) . . . . ?
P2 Ru1 P1 C7 58.1(2) . . . . ?
Cl1 Ru1 P1 C7 -169.41(12) . . . . ?
C44 Ru1 P1 C1 95.14(16) . . . . ?
C37 Ru1 P1 C1 171.85(16) . . . . ?
P2 Ru1 P1 C1 179.0(2) . . . . ?
Cl1 Ru1 P1 C1 -48.54(13) . . . . ?
C44 Ru1 P1 C13 -146.78(15) . . . . ?
C37 Ru1 P1 C13 -70.08(15) . . . . ?
P2 Ru1 P1 C13 -63.0(2) . . . . ?
Cl1 Ru1 P1 C13 69.53(12) . . . . ?
C44 Ru1 P2 C19 -82.02(15) . . . . ?
C37 Ru1 P2 C19 -158.81(15) . . . . ?
P1 Ru1 P2 C19 -165.9(2) . . . . ?
Cl1 Ru1 P2 C19 61.67(12) . . . . ?
C44 Ru1 P2 C25 37.07(16) . . . . ?
C37 Ru1 P2 C25 -39.71(16) . . . . ?
P1 Ru1 P2 C25 -46.8(3) . . . . ?
Cl1 Ru1 P2 C25 -179.23(13) . . . . ?
C44 Ru1 P2 C31 155.26(15) . . . . ?
C37 Ru1 P2 C31 78.47(15) . . . . ?
P1 Ru1 P2 C31 71.4(2) . . . . ?
Cl1 Ru1 P2 C31 -61.04(12) . . . . ?
C43 N1 N2 N3 0.9(3) . . . . ?
C45 N1 N2 N3 -179.7(3) . . . . ?
N1 N2 N3 C44 -0.1(3) . . . . ?
N1 N2 N3 C46 179.8(3) . . . . ?
C7 P1 C1 C2 -64.8(3) . . . . ?
C13 P1 C1 C2 41.9(3) . . . . ?
Ru1 P1 C1 C2 167.9(2) . . . . ?
C7 P1 C1 C6 117.0(3) . . . . ?
C13 P1 C1 C6 -136.4(3) . . . . ?
Ru1 P1 C1 C6 -10.4(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
P1 C1 C2 C3 -179.0(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
P1 C1 C6 C5 179.6(3) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
C1 P1 C7 C12 151.8(3) . . . . ?
C13 P1 C7 C12 48.9(3) . . . . ?
Ru1 P1 C7 C12 -78.1(3) . . . . ?
C1 P1 C7 C8 -35.6(3) . . . . ?
C13 P1 C7 C8 -138.5(3) . . . . ?
Ru1 P1 C7 C8 94.5(3) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
P1 C7 C8 C9 -172.3(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C7 -1.5(5) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
P1 C7 C12 C11 173.5(3) . . . . ?
C7 P1 C13 C18 -166.4(3) . . . . ?
C1 P1 C13 C18 89.0(3) . . . . ?
Ru1 P1 C13 C18 -39.7(3) . . . . ?
C7 P1 C13 C14 20.2(3) . . . . ?
C1 P1 C13 C14 -84.4(3) . . . . ?
Ru1 P1 C13 C14 146.9(3) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
P1 C13 C14 C15 173.3(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
P1 C13 C18 C17 -173.4(3) . . . . ?
C25 P2 C19 C24 33.5(3) . . . . ?
C31 P2 C19 C24 -71.9(3) . . . . ?
Ru1 P2 C19 C24 158.7(2) . . . . ?
C25 P2 C19 C20 -148.5(3) . . . . ?
C31 P2 C19 C20 106.1(3) . . . . ?
Ru1 P2 C19 C20 -23.3(3) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
P2 C19 C20 C21 -176.5(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 -1.6(5) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
C20 C19 C24 C23 -1.4(5) . . . . ?
P2 C19 C24 C23 176.7(3) . . . . ?
C19 P2 C25 C26 -138.3(3) . . . . ?
C31 P2 C25 C26 -33.2(3) . . . . ?
Ru1 P2 C25 C26 92.6(3) . . . . ?
C19 P2 C25 C30 49.9(3) . . . . ?
C31 P2 C25 C30 155.0(3) . . . . ?
Ru1 P2 C25 C30 -79.2(3) . . . . ?
C30 C25 C26 C27 0.3(5) . . . . ?
P2 C25 C26 C27 -171.5(3) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
P2 C25 C30 C29 171.3(3) . . . . ?
C19 P2 C31 C32 -119.2(3) . . . . ?
C25 P2 C31 C32 136.5(3) . . . . ?
Ru1 P2 C31 C32 12.3(3) . . . . ?
C19 P2 C31 C36 60.1(3) . . . . ?
C25 P2 C31 C36 -44.2(3) . . . . ?
Ru1 P2 C31 C36 -168.4(2) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
P2 C31 C32 C33 177.4(3) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 -0.6(6) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
P2 C31 C36 C35 -177.7(3) . . . . ?
C44 Ru1 C37 C38 -178.0(3) . . . . ?
P1 Ru1 C37 C38 91.0(3) . . . . ?
P2 Ru1 C37 C38 -87.9(3) . . . . ?
Cl1 Ru1 C37 C38 2.4(4) . . . . ?
C44 Ru1 C37 C42 -0.4(2) . . . . ?
P1 Ru1 C37 C42 -91.4(2) . . . . ?
P2 Ru1 C37 C42 89.7(2) . . . . ?
Cl1 Ru1 C37 C42 179.97(18) . . . . ?
C42 C37 C38 C39 -1.4(5) . . . . ?
Ru1 C37 C38 C39 176.3(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C41 1.7(5) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C40 C41 C42 C37 -1.4(5) . . . . ?
C40 C41 C42 C43 -178.4(3) . . . . ?
C38 C37 C42 C41 2.5(5) . . . . ?
Ru1 C37 C42 C41 -175.3(3) . . . . ?
C38 C37 C42 C43 180.0(3) . . . . ?
Ru1 C37 C42 C43 2.2(4) . . . . ?
N2 N1 C43 C44 -1.3(4) . . . . ?
C45 N1 C43 C44 179.4(3) . . . . ?
N2 N1 C43 C42 175.2(4) . . . . ?
C45 N1 C43 C42 -4.1(6) . . . . ?
C41 C42 C43 N1 -2.4(6) . . . . ?
C37 C42 C43 N1 -179.7(4) . . . . ?
C41 C42 C43 C44 173.9(3) . . . . ?
C37 C42 C43 C44 -3.4(4) . . . . ?
N2 N3 C44 C43 -0.6(3) . . . . ?
C46 N3 C44 C43 179.5(3) . . . . ?
N2 N3 C44 Ru1 179.7(2) . . . . ?
C46 N3 C44 Ru1 -0.2(5) . . . . ?
N1 C43 C44 N3 1.1(3) . . . . ?
C42 C43 C44 N3 -176.2(3) . . . . ?
N1 C43 C44 Ru1 -179.1(2) . . . . ?
C42 C43 C44 Ru1 3.5(4) . . . . ?
C37 Ru1 C44 N3 177.9(4) . . . . ?
P1 Ru1 C44 N3 -96.3(3) . . . . ?
P2 Ru1 C44 N3 92.8(3) . . . . ?
Cl1 Ru1 C44 N3 -2.4(4) . . . . ?
C37 Ru1 C44 C43 -1.7(2) . . . . ?
P1 Ru1 C44 C43 84.1(2) . . . . ?
P2 Ru1 C44 C43 -86.9(2) . . . . ?
Cl1 Ru1 C44 C43 177.89(17) . . . . ?
N2 N3 C46 C47 5.7(4) . . . . ?
C44 N3 C46 C47 -174.4(3) . . . . ?
N3 C46 C47 C48 98.0(4) . . . . ?
N3 C46 C47 C52 -84.8(4) . . . . ?
C52 C47 C48 C49 1.5(5) . . . . ?
C46 C47 C48 C49 178.8(3) . . . . ?
C52 C47 C48 C53 178.8(3) . . . . ?
C46 C47 C48 C53 -3.9(6) . . . . ?
C47 C48 C49 C50 -0.7(6) . . . . ?
C53 C48 C49 C50 -178.2(4) . . . . ?
C48 C49 C50 C51 -0.4(6) . . . . ?
C48 C49 C50 C56 176.7(4) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C56 C50 C51 C52 -176.5(3) . . . . ?
C50 C51 C52 C47 0.1(5) . . . . ?
C50 C51 C52 C59 -179.1(3) . . . . ?
C48 C47 C52 C51 -1.3(5) . . . . ?
C46 C47 C52 C51 -178.6(3) . . . . ?
C48 C47 C52 C59 178.0(3) . . . . ?
C46 C47 C52 C59 0.6(5) . . . . ?
C49 C48 C53 C54 68.1(5) . . . . ?
C47 C48 C53 C54 -109.2(4) . . . . ?
C49 C48 C53 C55 -56.4(5) . . . . ?
C47 C48 C53 C55 126.3(4) . . . . ?
C49 C50 C56 C58 -35.3(5) . . . . ?
C51 C50 C56 C58 141.8(4) . . . . ?
C49 C50 C56 C57 86.2(5) . . . . ?
C51 C50 C56 C57 -96.8(4) . . . . ?
C51 C52 C59 C60 81.4(4) . . . . ?
C47 C52 C59 C60 -97.8(4) . . . . ?
C51 C52 C59 C61 -43.3(5) . . . . ?
C47 C52 C59 C61 137.5(4) . . . . ?
C67 C62 C63 C64 0.3(7) . . . . ?
C62 C63 C64 C65 0.8(7) . . . . ?
C63 C64 C65 C66 -1.2(8) . . . . ?
C64 C65 C66 C67 0.5(8) . . . . ?
C63 C62 C67 C66 -1.0(7) . . . . ?
C65 C66 C67 C62 0.7(8) . . . . ?
C73 C68 C69 C70 0.8(10) . . . . ?
C68 C69 C70 C71 0.0(10) . . . . ?
C69 C70 C71 C72 -0.7(9) . . . . ?
C70 C71 C72 C73 0.5(8) . . . . ?
C69 C68 C73 C72 -1.0(9) . . . . ?
C71 C72 C73 C68 0.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1028682'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid018_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H82 Cl N3 O0 P2 Ru'
_chemical_formula_weight         947.67

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           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                   12.6848(5)
_cell_length_b                   22.3649(9)
_cell_length_c                   19.0808(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.208(2)
_cell_angle_gamma                90.00
_cell_volume                     5409.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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_reflns_number            90388
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.45
_reflns_number_total             12364
_reflns_number_gt                9610
_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'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 329 93 ' '
2 0.500 0.500 0.500 330 93 ' '
3 0.483 0.626 0.040 16 1 ' '
4 0.483 0.874 0.540 16 1 ' '
5 0.517 0.126 0.460 16 1 ' '
6 0.517 0.374 0.960 16 1 ' '
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly pentane and hexane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 724.4 Ang^3. In the final cycles of refinement, 
this contribution (189) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;

_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)+(0.0433P)²+1.8491P] 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         12364
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.039499(14) 0.336348(8) 0.261738(9) 0.01538(6) Uani 1 1 d . . .
Cl1 Cl 0.04361(5) 0.29994(3) 0.38511(3) 0.02717(14) Uani 1 1 d . . .
P1 P 0.20268(5) 0.38344(3) 0.29103(3) 0.01892(13) Uani 1 1 d . . .
P2 P -0.13950(5) 0.30517(3) 0.25402(3) 0.01779(13) Uani 1 1 d . . .
N1 N 0.03118(15) 0.40486(8) 0.11881(9) 0.0209(4) Uani 1 1 d . . .
N2 N 0.05797(17) 0.39940(9) 0.05128(10) 0.0269(5) Uani 1 1 d . . .
N3 N 0.08821(16) 0.34305(9) 0.04741(9) 0.0237(4) Uani 1 1 d . . .
C1 C 0.19056(19) 0.45271(10) 0.34463(12) 0.0235(5) Uani 1 1 d . . .
H1 H 0.2638 0.4679 0.3544 0.028 Uiso 1 1 calc R . .
C2 C 0.1424(2) 0.44193(11) 0.41577(12) 0.0304(6) Uani 1 1 d . . .
H11 H 0.1814 0.4096 0.4409 0.036 Uiso 1 1 calc R . .
H10 H 0.0680 0.4292 0.4087 0.036 Uiso 1 1 calc R . .
C3 C 0.1474(2) 0.49917(12) 0.45980(13) 0.0369(7) Uani 1 1 d . . .
H9 H 0.1152 0.4916 0.5054 0.044 Uiso 1 1 calc R . .
H8 H 0.2222 0.5103 0.4693 0.044 Uiso 1 1 calc R . .
C4 C 0.0906(3) 0.55046(12) 0.42317(15) 0.0417(7) Uani 1 1 d . . .
H7 H 0.1001 0.5873 0.4515 0.050 Uiso 1 1 calc R . .
H6 H 0.0141 0.5416 0.4191 0.050 Uiso 1 1 calc R . .
C5 C 0.1322(3) 0.56098(12) 0.35009(14) 0.0396(7) Uani 1 1 d . . .
H4 H 0.2057 0.5759 0.3545 0.048 Uiso 1 1 calc R . .
H5 H 0.0888 0.5919 0.3256 0.048 Uiso 1 1 calc R . .
C6 C 0.1292(2) 0.50317(10) 0.30676(13) 0.0291(6) Uani 1 1 d . . .
H2 H 0.1602 0.5107 0.2607 0.035 Uiso 1 1 calc R . .
H3 H 0.0550 0.4906 0.2982 0.035 Uiso 1 1 calc R . .
C7 C 0.28015(18) 0.41118(11) 0.21576(12) 0.0228(5) Uani 1 1 d . . .
H12 H 0.2270 0.4305 0.1829 0.027 Uiso 1 1 calc R . .
C8 C 0.3662(2) 0.45904(11) 0.22950(13) 0.0283(6) Uani 1 1 d . . .
H22 H 0.3356 0.4935 0.2542 0.034 Uiso 1 1 calc R . .
H21 H 0.4235 0.4421 0.2601 0.034 Uiso 1 1 calc R . .
C9 C 0.4117(2) 0.48040(12) 0.16075(14) 0.0343(6) Uani 1 1 d . . .
H19 H 0.3564 0.5023 0.1333 0.041 Uiso 1 1 calc R . .
H20 H 0.4703 0.5086 0.1716 0.041 Uiso 1 1 calc R . .
C10 C 0.4524(2) 0.42943(13) 0.11633(15) 0.0380(7) Uani 1 1 d . . .
H18 H 0.5151 0.4112 0.1404 0.046 Uiso 1 1 calc R . .
H17 H 0.4742 0.4453 0.0707 0.046 Uiso 1 1 calc R . .
C11 C 0.3679(2) 0.38178(14) 0.10385(15) 0.0414(7) Uani 1 1 d . . .
H15 H 0.3978 0.3477 0.0781 0.050 Uiso 1 1 calc R . .
H16 H 0.3087 0.3986 0.0748 0.050 Uiso 1 1 calc R . .
C12 C 0.3270(2) 0.35976(12) 0.17377(14) 0.0315(6) Uani 1 1 d . . .
H14 H 0.3857 0.3412 0.2017 0.038 Uiso 1 1 calc R . .
H13 H 0.2723 0.3289 0.1647 0.038 Uiso 1 1 calc R . .
C13 C 0.2973(2) 0.33911(11) 0.34853(14) 0.0348(6) Uani 1 1 d . . .
H28 H 0.2544 0.3325 0.3907 0.042 Uiso 1 1 calc R . .
C14 C 0.3925(3) 0.36780(17) 0.3805(2) 0.0681(11) Uani 1 1 d . . .
H30 H 0.3741 0.4073 0.4000 0.082 Uiso 1 1 calc R . .
H31 H 0.4458 0.3738 0.3446 0.082 Uiso 1 1 calc R . .
C15 C 0.4388(3) 0.32576(19) 0.44121(18) 0.0684(11) Uani 1 1 d . . .
H29 H 0.5048 0.3435 0.4611 0.082 Uiso 1 1 calc R . .
H27 H 0.3877 0.3237 0.4791 0.082 Uiso 1 1 calc R . .
C16 C 0.4609(3) 0.2642(2) 0.41634(19) 0.0743(13) Uani 1 1 d . . .
H16A H 0.5222 0.2653 0.3858 0.089 Uiso 1 1 calc R . .
H16B H 0.4799 0.2386 0.4573 0.089 Uiso 1 1 calc R . .
C17 C 0.3738(4) 0.23836(17) 0.3787(3) 0.122(2) Uani 1 1 d . . .
H17A H 0.3227 0.2251 0.4134 0.146 Uiso 1 1 calc R . .
H17B H 0.3995 0.2020 0.3551 0.146 Uiso 1 1 calc R . .
C18 C 0.3144(3) 0.27513(13) 0.32437(18) 0.0563(10) Uani 1 1 d . . .
H23 H 0.2450 0.2563 0.3136 0.068 Uiso 1 1 calc R . .
H24 H 0.3541 0.2756 0.2807 0.068 Uiso 1 1 calc R . .
C19 C 0.04666(17) 0.35425(10) 0.16003(11) 0.0173(5) Uani 1 1 d . . .
C20 C 0.1305(3) 0.32359(12) -0.01947(13) 0.0377(7) Uani 1 1 d . . .
H33 H 0.1398 0.3584 -0.0498 0.057 Uiso 1 1 calc R . .
H34 H 0.0812 0.2955 -0.0426 0.057 Uiso 1 1 calc R . .
H32 H 0.1988 0.3039 -0.0106 0.057 Uiso 1 1 calc R . .
C21 C 0.08241(18) 0.31341(11) 0.10940(11) 0.0199(5) Uani 1 1 d . . .
C22 C 0.11108(17) 0.25091(10) 0.12367(11) 0.0200(5) Uani 1 1 d . . .
C23 C 0.12788(19) 0.23422(11) 0.19408(12) 0.0241(5) Uani 1 1 d . . .
H39 H 0.1252 0.2639 0.2296 0.029 Uiso 1 1 calc R . .
C24 C 0.1484(2) 0.17493(11) 0.21298(13) 0.0295(6) Uani 1 1 d . . .
H35 H 0.1589 0.1646 0.2610 0.035 Uiso 1 1 calc R . .
C25 C 0.1536(2) 0.13151(12) 0.16222(15) 0.0363(6) Uani 1 1 d . . .
H36 H 0.1675 0.0911 0.1749 0.044 Uiso 1 1 calc R . .
C26 C 0.1384(2) 0.14716(12) 0.09277(15) 0.0360(6) Uani 1 1 d . . .
H37 H 0.1426 0.1172 0.0577 0.043 Uiso 1 1 calc R . .
C27 C 0.1171(2) 0.20553(11) 0.07287(13) 0.0284(6) Uani 1 1 d . . .
H38 H 0.1065 0.2150 0.0246 0.034 Uiso 1 1 calc R . .
C28 C -0.0007(2) 0.46452(10) 0.14008(12) 0.0251(5) Uani 1 1 d . . .
H45 H 0.0516 0.4935 0.1233 0.030 Uiso 1 1 calc R . .
H46 H 0.0023 0.4662 0.1920 0.030 Uiso 1 1 calc R . .
C29 C -0.1098(2) 0.48465(11) 0.11417(12) 0.0258(5) Uani 1 1 d . . .
C30 C -0.1673(2) 0.45673(13) 0.06046(13) 0.0358(6) Uani 1 1 d . . .
H44 H -0.1386 0.4232 0.0373 0.043 Uiso 1 1 calc R . .
C31 C -0.2676(2) 0.47794(15) 0.04030(16) 0.0485(8) Uani 1 1 d . . .
H43 H -0.3076 0.4581 0.0042 0.058 Uiso 1 1 calc R . .
C32 C -0.3090(2) 0.52763(15) 0.07262(17) 0.0481(8) Uani 1 1 d . . .
H42 H -0.3764 0.5426 0.0580 0.058 Uiso 1 1 calc R . .
C33 C -0.2513(2) 0.55542(13) 0.12651(17) 0.0432(7) Uani 1 1 d . . .
H41 H -0.2796 0.5891 0.1495 0.052 Uiso 1 1 calc R . .
C34 C -0.1527(2) 0.53405(11) 0.14670(14) 0.0325(6) Uani 1 1 d . . .
H40 H -0.1135 0.5535 0.1835 0.039 Uiso 1 1 calc R . .
C35 C -0.23281(19) 0.36022(11) 0.29207(12) 0.0244(5) Uani 1 1 d . . .
H47 H -0.3055 0.3434 0.2851 0.029 Uiso 1 1 calc R . .
C36 C -0.2316(2) 0.42058(11) 0.25446(13) 0.0278(5) Uani 1 1 d . . .
H57 H -0.2496 0.4145 0.2040 0.033 Uiso 1 1 calc R . .
H56 H -0.1596 0.4377 0.2586 0.033 Uiso 1 1 calc R . .
C37 C -0.3100(2) 0.46481(12) 0.28507(14) 0.0357(6) Uani 1 1 d . . .
H54 H -0.3048 0.5038 0.2609 0.043 Uiso 1 1 calc R . .
H55 H -0.3828 0.4496 0.2772 0.043 Uiso 1 1 calc R . .
C38 C -0.2864(3) 0.47308(12) 0.36370(14) 0.0393(7) Uani 1 1 d . . .
H53 H -0.2152 0.4905 0.3714 0.047 Uiso 1 1 calc R . .
H52 H -0.3383 0.5010 0.3832 0.047 Uiso 1 1 calc R . .
C39 C -0.2920(2) 0.41334(12) 0.40087(14) 0.0358(6) Uani 1 1 d . . .
H50 H -0.3642 0.3968 0.3948 0.043 Uiso 1 1 calc R . .
H51 H -0.2765 0.4191 0.4517 0.043 Uiso 1 1 calc R . .
C40 C -0.2130(2) 0.36921(11) 0.37160(12) 0.0281(6) Uani 1 1 d . . .
H48 H -0.2192 0.3303 0.3958 0.034 Uiso 1 1 calc R . .
H49 H -0.1404 0.3844 0.3807 0.034 Uiso 1 1 calc R . .
C41 C -0.19657(18) 0.29392(10) 0.16304(12) 0.0211(5) Uani 1 1 d . . .
H68 H -0.1650 0.3262 0.1344 0.025 Uiso 1 1 calc R . .
C42 C -0.15772(19) 0.23502(11) 0.13122(11) 0.0232(5) Uani 1 1 d . . .
H66 H -0.0807 0.2312 0.1406 0.028 Uiso 1 1 calc R . .
H67 H -0.1927 0.2009 0.1538 0.028 Uiso 1 1 calc R . .
C43 C -0.1816(2) 0.23297(12) 0.05208(12) 0.0306(6) Uani 1 1 d . . .
H65 H -0.1437 0.2658 0.0290 0.037 Uiso 1 1 calc R . .
H64 H -0.1565 0.1946 0.0330 0.037 Uiso 1 1 calc R . .
C44 C -0.2993(2) 0.23920(12) 0.03637(13) 0.0311(6) Uani 1 1 d . . .
H63 H -0.3363 0.2038 0.0546 0.037 Uiso 1 1 calc R . .
H62 H -0.3130 0.2408 -0.0150 0.037 Uiso 1 1 calc R . .
C45 C -0.3428(2) 0.29586(12) 0.06987(13) 0.0334(6) Uani 1 1 d . . .
H60 H -0.3131 0.3314 0.0467 0.040 Uiso 1 1 calc R . .
H61 H -0.4204 0.2969 0.0620 0.040 Uiso 1 1 calc R . .
C46 C -0.31626(19) 0.29906(12) 0.14859(13) 0.0297(6) Uani 1 1 d . . .
H59 H -0.3525 0.2662 0.1727 0.036 Uiso 1 1 calc R . .
H58 H -0.3418 0.3375 0.1674 0.036 Uiso 1 1 calc R . .
C47 C -0.17094(19) 0.23725(10) 0.30668(12) 0.0218(5) Uani 1 1 d . . .
H79 H -0.1618 0.2505 0.3566 0.026 Uiso 1 1 calc R . .
C48 C -0.2844(2) 0.21291(11) 0.30059(14) 0.0299(6) Uani 1 1 d . . .
H78 H -0.3348 0.2460 0.3076 0.036 Uiso 1 1 calc R . .
H77 H -0.2982 0.1964 0.2530 0.036 Uiso 1 1 calc R . .
C49 C -0.3014(2) 0.16391(12) 0.35537(15) 0.0382(7) Uani 1 1 d . . .
H70 H -0.2950 0.1815 0.4029 0.046 Uiso 1 1 calc R . .
H69 H -0.3735 0.1474 0.3487 0.046 Uiso 1 1 calc R . .
C50 C -0.2214(2) 0.11378(12) 0.34942(16) 0.0399(7) Uani 1 1 d . . .
H71 H -0.2332 0.0931 0.3039 0.048 Uiso 1 1 calc R . .
H72 H -0.2315 0.0843 0.3873 0.048 Uiso 1 1 calc R . .
C51 C -0.1090(2) 0.13785(12) 0.35477(15) 0.0368(6) Uani 1 1 d . . .
H74 H -0.0588 0.1047 0.3480 0.044 Uiso 1 1 calc R . .
H73 H -0.0948 0.1547 0.4022 0.044 Uiso 1 1 calc R . .
C52 C -0.09169(19) 0.18639(10) 0.29970(12) 0.0243(5) Uani 1 1 d . . .
H76 H -0.0191 0.2024 0.3057 0.029 Uiso 1 1 calc R . .
H75 H -0.0995 0.1687 0.2522 0.029 Uiso 1 1 calc R . .
H100 H -0.0072(19) 0.3980(11) 0.2800(13) 0.027(7) Uiso 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 C19 1.987(2) . ?
Ru1 P1 2.3700(6) . ?
Ru1 P2 2.3743(6) . ?
Ru1 Cl1 2.4896(6) . ?
Ru1 H100 1.55(2) . ?
P1 C1 1.866(2) . ?
P1 C7 1.877(2) . ?
P1 C13 1.878(2) . ?
P2 C41 1.872(2) . ?
P2 C47 1.873(2) . ?
P2 C35 1.873(2) . ?
N1 N2 1.351(3) . ?
N1 C19 1.388(3) . ?
N1 C28 1.456(3) . ?
N2 N3 1.320(3) . ?
N3 C21 1.360(3) . ?
N3 C20 1.469(3) . ?
C1 C2 1.529(3) . ?
C1 C6 1.535(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(4) . ?
C2 H11 0.9900 . ?
C2 H10 0.9900 . ?
C3 C4 1.512(4) . ?
C3 H9 0.9900 . ?
C3 H8 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H7 0.9900 . ?
C4 H6 0.9900 . ?
C5 C6 1.534(3) . ?
C5 H4 0.9900 . ?
C5 H5 0.9900 . ?
C6 H2 0.9900 . ?
C6 H3 0.9900 . ?
C7 C12 1.535(3) . ?
C7 C8 1.544(3) . ?
C7 H12 1.0000 . ?
C8 C9 1.530(3) . ?
C8 H22 0.9900 . ?
C8 H21 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H19 0.9900 . ?
C9 H20 0.9900 . ?
C10 C11 1.524(4) . ?
C10 H18 0.9900 . ?
C10 H17 0.9900 . ?
C11 C12 1.531(4) . ?
C11 H15 0.9900 . ?
C11 H16 0.9900 . ?
C12 H14 0.9900 . ?
C12 H13 0.9900 . ?
C13 C14 1.479(4) . ?
C13 C18 1.521(4) . ?
C13 H28 1.0000 . ?
C14 C15 1.586(5) . ?
C14 H30 0.9900 . ?
C14 H31 0.9900 . ?
C15 C16 1.487(5) . ?
C15 H29 0.9900 . ?
C15 H27 0.9900 . ?
C16 C17 1.417(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.503(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H23 0.9900 . ?
C18 H24 0.9900 . ?
C19 C21 1.417(3) . ?
C20 H33 0.9800 . ?
C20 H34 0.9800 . ?
C20 H32 0.9800 . ?
C21 C22 1.467(3) . ?
C22 C23 1.403(3) . ?
C22 C27 1.408(3) . ?
C23 C24 1.396(3) . ?
C23 H39 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H35 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H36 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H37 0.9500 . ?
C27 H38 0.9500 . ?
C28 C29 1.519(3) . ?
C28 H45 0.9900 . ?
C28 H46 0.9900 . ?
C29 C30 1.384(3) . ?
C29 C34 1.389(4) . ?
C30 C31 1.398(4) . ?
C30 H44 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H43 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H42 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H41 0.9500 . ?
C34 H40 0.9500 . ?
C35 C36 1.529(3) . ?
C35 C40 1.542(3) . ?
C35 H47 1.0000 . ?
C36 C37 1.534(3) . ?
C36 H57 0.9900 . ?
C36 H56 0.9900 . ?
C37 C38 1.530(4) . ?
C37 H54 0.9900 . ?
C37 H55 0.9900 . ?
C38 C39 1.516(4) . ?
C38 H53 0.9900 . ?
C38 H52 0.9900 . ?
C39 C40 1.527(4) . ?
C39 H50 0.9900 . ?
C39 H51 0.9900 . ?
C40 H48 0.9900 . ?
C40 H49 0.9900 . ?
C41 C46 1.537(3) . ?
C41 C42 1.539(3) . ?
C41 H68 1.0000 . ?
C42 C43 1.530(3) . ?
C42 H66 0.9900 . ?
C42 H67 0.9900 . ?
C43 C44 1.518(4) . ?
C43 H65 0.9900 . ?
C43 H64 0.9900 . ?
C44 C45 1.531(4) . ?
C44 H63 0.9900 . ?
C44 H62 0.9900 . ?
C45 C46 1.528(3) . ?
C45 H60 0.9900 . ?
C45 H61 0.9900 . ?
C46 H59 0.9900 . ?
C46 H58 0.9900 . ?
C47 C52 1.527(3) . ?
C47 C48 1.539(3) . ?
C47 H79 1.0000 . ?
C48 C49 1.535(4) . ?
C48 H78 0.9900 . ?
C48 H77 0.9900 . ?
C49 C50 1.519(4) . ?
C49 H70 0.9900 . ?
C49 H69 0.9900 . ?
C50 C51 1.524(4) . ?
C50 H71 0.9900 . ?
C50 H72 0.9900 . ?
C51 C52 1.533(3) . ?
C51 H74 0.9900 . ?
C51 H73 0.9900 . ?
C52 H76 0.9900 . ?
C52 H75 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
C19 Ru1 P1 93.92(6) . . ?
C19 Ru1 P2 94.48(6) . . ?
P1 Ru1 P2 165.83(2) . . ?
C19 Ru1 Cl1 171.62(7) . . ?
P1 Ru1 Cl1 86.34(2) . . ?
P2 Ru1 Cl1 87.00(2) . . ?
C19 Ru1 H100 94.2(9) . . ?
P1 Ru1 H100 83.6(9) . . ?
P2 Ru1 H100 84.4(9) . . ?
Cl1 Ru1 H100 94.1(9) . . ?
C1 P1 C7 101.63(11) . . ?
C1 P1 C13 100.51(11) . . ?
C7 P1 C13 106.27(12) . . ?
C1 P1 Ru1 114.11(8) . . ?
C7 P1 Ru1 116.41(7) . . ?
C13 P1 Ru1 115.84(8) . . ?
C41 P2 C47 107.80(10) . . ?
C41 P2 C35 102.72(10) . . ?
C47 P2 C35 100.04(11) . . ?
C41 P2 Ru1 115.58(8) . . ?
C47 P2 Ru1 115.33(8) . . ?
C35 P2 Ru1 113.57(8) . . ?
N2 N1 C19 115.57(19) . . ?
N2 N1 C28 115.55(18) . . ?
C19 N1 C28 128.61(18) . . ?
N3 N2 N1 102.94(18) . . ?
N2 N3 C21 113.01(19) . . ?
N2 N3 C20 116.61(19) . . ?
C21 N3 C20 130.1(2) . . ?
C2 C1 C6 108.7(2) . . ?
C2 C1 P1 113.57(16) . . ?
C6 C1 P1 113.78(16) . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C1 C2 C3 110.2(2) . . ?
C1 C2 H11 109.6 . . ?
C3 C2 H11 109.6 . . ?
C1 C2 H10 109.6 . . ?
C3 C2 H10 109.6 . . ?
H11 C2 H10 108.1 . . ?
C4 C3 C2 111.8(2) . . ?
C4 C3 H9 109.3 . . ?
C2 C3 H9 109.3 . . ?
C4 C3 H8 109.3 . . ?
C2 C3 H8 109.3 . . ?
H9 C3 H8 107.9 . . ?
C3 C4 C5 111.3(2) . . ?
C3 C4 H7 109.4 . . ?
C5 C4 H7 109.4 . . ?
C3 C4 H6 109.4 . . ?
C5 C4 H6 109.4 . . ?
H7 C4 H6 108.0 . . ?
C4 C5 C6 111.1(2) . . ?
C4 C5 H4 109.4 . . ?
C6 C5 H4 109.4 . . ?
C4 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
H4 C5 H5 108.0 . . ?
C5 C6 C1 111.3(2) . . ?
C5 C6 H2 109.4 . . ?
C1 C6 H2 109.4 . . ?
C5 C6 H3 109.4 . . ?
C1 C6 H3 109.4 . . ?
H2 C6 H3 108.0 . . ?
C12 C7 C8 108.8(2) . . ?
C12 C7 P1 112.12(17) . . ?
C8 C7 P1 119.14(16) . . ?
C12 C7 H12 105.2 . . ?
C8 C7 H12 105.2 . . ?
P1 C7 H12 105.2 . . ?
C9 C8 C7 111.0(2) . . ?
C9 C8 H22 109.4 . . ?
C7 C8 H22 109.4 . . ?
C9 C8 H21 109.4 . . ?
C7 C8 H21 109.4 . . ?
H22 C8 H21 108.0 . . ?
C10 C9 C8 113.0(2) . . ?
C10 C9 H19 109.0 . . ?
C8 C9 H19 109.0 . . ?
C10 C9 H20 109.0 . . ?
C8 C9 H20 109.0 . . ?
H19 C9 H20 107.8 . . ?
C9 C10 C11 111.0(2) . . ?
C9 C10 H18 109.4 . . ?
C11 C10 H18 109.4 . . ?
C9 C10 H17 109.4 . . ?
C11 C10 H17 109.4 . . ?
H18 C10 H17 108.0 . . ?
C10 C11 C12 110.4(2) . . ?
C10 C11 H15 109.6 . . ?
C12 C11 H15 109.6 . . ?
C10 C11 H16 109.6 . . ?
C12 C11 H16 109.6 . . ?
H15 C11 H16 108.1 . . ?
C11 C12 C7 111.4(2) . . ?
C11 C12 H14 109.3 . . ?
C7 C12 H14 109.3 . . ?
C11 C12 H13 109.3 . . ?
C7 C12 H13 109.3 . . ?
H14 C12 H13 108.0 . . ?
C14 C13 C18 114.2(3) . . ?
C14 C13 P1 120.4(2) . . ?
C18 C13 P1 114.52(18) . . ?
C14 C13 H28 101.1 . . ?
C18 C13 H28 101.1 . . ?
P1 C13 H28 101.1 . . ?
C13 C14 C15 108.5(3) . . ?
C13 C14 H30 110.0 . . ?
C15 C14 H30 110.0 . . ?
C13 C14 H31 110.0 . . ?
C15 C14 H31 110.0 . . ?
H30 C14 H31 108.4 . . ?
C16 C15 C14 112.7(3) . . ?
C16 C15 H29 109.1 . . ?
C14 C15 H29 109.1 . . ?
C16 C15 H27 109.1 . . ?
C14 C15 H27 109.1 . . ?
H29 C15 H27 107.8 . . ?
C17 C16 C15 112.7(3) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17A 107.5 . . ?
C18 C17 H17A 107.5 . . ?
C16 C17 H17B 107.5 . . ?
C18 C17 H17B 107.5 . . ?
H17A C17 H17B 107.0 . . ?
C17 C18 C13 112.3(3) . . ?
C17 C18 H23 109.1 . . ?
C13 C18 H23 109.1 . . ?
C17 C18 H24 109.1 . . ?
C13 C18 H24 109.1 . . ?
H23 C18 H24 107.9 . . ?
N1 C19 C21 100.45(18) . . ?
N1 C19 Ru1 134.99(16) . . ?
C21 C19 Ru1 124.34(16) . . ?
N3 C20 H33 109.5 . . ?
N3 C20 H34 109.5 . . ?
H33 C20 H34 109.5 . . ?
N3 C20 H32 109.5 . . ?
H33 C20 H32 109.5 . . ?
H34 C20 H32 109.5 . . ?
N3 C21 C19 108.0(2) . . ?
N3 C21 C22 127.2(2) . . ?
C19 C21 C22 124.8(2) . . ?
C23 C22 C27 117.2(2) . . ?
C23 C22 C21 117.3(2) . . ?
C27 C22 C21 125.4(2) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H39 119.3 . . ?
C22 C23 H39 119.3 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H35 119.9 . . ?
C23 C24 H35 119.9 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H36 120.3 . . ?
C26 C25 H36 120.3 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H37 119.2 . . ?
C27 C26 H37 119.2 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 H38 119.8 . . ?
C22 C27 H38 119.8 . . ?
N1 C28 C29 116.10(19) . . ?
N1 C28 H45 108.3 . . ?
C29 C28 H45 108.3 . . ?
N1 C28 H46 108.3 . . ?
C29 C28 H46 108.3 . . ?
H45 C28 H46 107.4 . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 C28 123.7(2) . . ?
C34 C29 C28 117.3(2) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H44 120.0 . . ?
C31 C30 H44 120.0 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H43 119.8 . . ?
C30 C31 H43 119.8 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H42 120.3 . . ?
C33 C32 H42 120.3 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H41 120.0 . . ?
C32 C33 H41 120.0 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H40 119.4 . . ?
C29 C34 H40 119.4 . . ?
C36 C35 C40 110.03(19) . . ?
C36 C35 P2 112.35(17) . . ?
C40 C35 P2 112.68(17) . . ?
C36 C35 H47 107.1 . . ?
C40 C35 H47 107.1 . . ?
P2 C35 H47 107.1 . . ?
C35 C36 C37 111.8(2) . . ?
C35 C36 H57 109.2 . . ?
C37 C36 H57 109.2 . . ?
C35 C36 H56 109.2 . . ?
C37 C36 H56 109.2 . . ?
H57 C36 H56 107.9 . . ?
C38 C37 C36 110.2(2) . . ?
C38 C37 H54 109.6 . . ?
C36 C37 H54 109.6 . . ?
C38 C37 H55 109.6 . . ?
C36 C37 H55 109.6 . . ?
H54 C37 H55 108.1 . . ?
C39 C38 C37 110.0(2) . . ?
C39 C38 H53 109.7 . . ?
C37 C38 H53 109.7 . . ?
C39 C38 H52 109.7 . . ?
C37 C38 H52 109.7 . . ?
H53 C38 H52 108.2 . . ?
C38 C39 C40 110.8(2) . . ?
C38 C39 H50 109.5 . . ?
C40 C39 H50 109.5 . . ?
C38 C39 H51 109.5 . . ?
C40 C39 H51 109.5 . . ?
H50 C39 H51 108.1 . . ?
C39 C40 C35 111.1(2) . . ?
C39 C40 H48 109.4 . . ?
C35 C40 H48 109.4 . . ?
C39 C40 H49 109.4 . . ?
C35 C40 H49 109.4 . . ?
H48 C40 H49 108.0 . . ?
C46 C41 C42 108.80(19) . . ?
C46 C41 P2 120.03(17) . . ?
C42 C41 P2 111.25(15) . . ?
C46 C41 H68 105.2 . . ?
C42 C41 H68 105.2 . . ?
P2 C41 H68 105.2 . . ?
C43 C42 C41 111.16(19) . . ?
C43 C42 H66 109.4 . . ?
C41 C42 H66 109.4 . . ?
C43 C42 H67 109.4 . . ?
C41 C42 H67 109.4 . . ?
H66 C42 H67 108.0 . . ?
C44 C43 C42 110.4(2) . . ?
C44 C43 H65 109.6 . . ?
C42 C43 H65 109.6 . . ?
C44 C43 H64 109.6 . . ?
C42 C43 H64 109.6 . . ?
H65 C43 H64 108.1 . . ?
C43 C44 C45 111.2(2) . . ?
C43 C44 H63 109.4 . . ?
C45 C44 H63 109.4 . . ?
C43 C44 H62 109.4 . . ?
C45 C44 H62 109.4 . . ?
H63 C44 H62 108.0 . . ?
C46 C45 C44 112.3(2) . . ?
C46 C45 H60 109.1 . . ?
C44 C45 H60 109.1 . . ?
C46 C45 H61 109.1 . . ?
C44 C45 H61 109.1 . . ?
H60 C45 H61 107.9 . . ?
C45 C46 C41 110.6(2) . . ?
C45 C46 H59 109.5 . . ?
C41 C46 H59 109.5 . . ?
C45 C46 H58 109.5 . . ?
C41 C46 H58 109.5 . . ?
H59 C46 H58 108.1 . . ?
C52 C47 C48 110.29(19) . . ?
C52 C47 P2 113.75(16) . . ?
C48 C47 P2 117.66(17) . . ?
C52 C47 H79 104.5 . . ?
C48 C47 H79 104.5 . . ?
P2 C47 H79 104.5 . . ?
C49 C48 C47 110.9(2) . . ?
C49 C48 H78 109.5 . . ?
C47 C48 H78 109.5 . . ?
C49 C48 H77 109.5 . . ?
C47 C48 H77 109.5 . . ?
H78 C48 H77 108.1 . . ?
C50 C49 C48 111.4(2) . . ?
C50 C49 H70 109.4 . . ?
C48 C49 H70 109.4 . . ?
C50 C49 H69 109.4 . . ?
C48 C49 H69 109.4 . . ?
H70 C49 H69 108.0 . . ?
C49 C50 C51 111.1(2) . . ?
C49 C50 H71 109.4 . . ?
C51 C50 H71 109.4 . . ?
C49 C50 H72 109.4 . . ?
C51 C50 H72 109.4 . . ?
H71 C50 H72 108.0 . . ?
C50 C51 C52 111.3(2) . . ?
C50 C51 H74 109.4 . . ?
C52 C51 H74 109.4 . . ?
C50 C51 H73 109.4 . . ?
C52 C51 H73 109.4 . . ?
H74 C51 H73 108.0 . . ?
C47 C52 C51 110.8(2) . . ?
C47 C52 H76 109.5 . . ?
C51 C52 H76 109.5 . . ?
C47 C52 H75 109.5 . . ?
C51 C52 H75 109.5 . . ?
H76 C52 H75 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 Ru1 P1 C1 112.46(10) . . . . ?
P2 Ru1 P1 C1 -13.80(13) . . . . ?
Cl1 Ru1 P1 C1 -75.93(8) . . . . ?
C19 Ru1 P1 C7 -5.49(11) . . . . ?
P2 Ru1 P1 C7 -131.76(11) . . . . ?
Cl1 Ru1 P1 C7 166.11(9) . . . . ?
C19 Ru1 P1 C13 -131.51(12) . . . . ?
P2 Ru1 P1 C13 102.23(13) . . . . ?
Cl1 Ru1 P1 C13 40.10(11) . . . . ?
C19 Ru1 P2 C41 11.30(11) . . . . ?
P1 Ru1 P2 C41 137.51(11) . . . . ?
Cl1 Ru1 P2 C41 -160.43(8) . . . . ?
C19 Ru1 P2 C47 138.29(10) . . . . ?
P1 Ru1 P2 C47 -95.50(11) . . . . ?
Cl1 Ru1 P2 C47 -33.45(8) . . . . ?
C19 Ru1 P2 C35 -107.07(10) . . . . ?
P1 Ru1 P2 C35 19.14(13) . . . . ?
Cl1 Ru1 P2 C35 81.20(8) . . . . ?
C19 N1 N2 N3 2.3(3) . . . . ?
C28 N1 N2 N3 176.79(19) . . . . ?
N1 N2 N3 C21 -0.6(3) . . . . ?
N1 N2 N3 C20 -175.6(2) . . . . ?
C7 P1 C1 C2 -172.38(18) . . . . ?
C13 P1 C1 C2 -63.2(2) . . . . ?
Ru1 P1 C1 C2 61.49(19) . . . . ?
C7 P1 C1 C6 62.53(19) . . . . ?
C13 P1 C1 C6 171.74(19) . . . . ?
Ru1 P1 C1 C6 -63.60(19) . . . . ?
C6 C1 C2 C3 -59.0(3) . . . . ?
P1 C1 C2 C3 173.22(18) . . . . ?
C1 C2 C3 C4 58.2(3) . . . . ?
C2 C3 C4 C5 -54.8(3) . . . . ?
C3 C4 C5 C6 53.3(3) . . . . ?
C4 C5 C6 C1 -56.0(3) . . . . ?
C2 C1 C6 C5 58.6(3) . . . . ?
P1 C1 C6 C5 -173.77(18) . . . . ?
C1 P1 C7 C12 164.48(17) . . . . ?
C13 P1 C7 C12 59.76(19) . . . . ?
Ru1 P1 C7 C12 -70.92(17) . . . . ?
C1 P1 C7 C8 35.8(2) . . . . ?
C13 P1 C7 C8 -68.9(2) . . . . ?
Ru1 P1 C7 C8 160.37(16) . . . . ?
C12 C7 C8 C9 55.8(3) . . . . ?
P1 C7 C8 C9 -173.95(17) . . . . ?
C7 C8 C9 C10 -54.3(3) . . . . ?
C8 C9 C10 C11 53.5(3) . . . . ?
C9 C10 C11 C12 -54.9(3) . . . . ?
C10 C11 C12 C7 59.1(3) . . . . ?
C8 C7 C12 C11 -59.0(3) . . . . ?
P1 C7 C12 C11 167.05(17) . . . . ?
C1 P1 C13 C14 -45.4(3) . . . . ?
C7 P1 C13 C14 60.1(3) . . . . ?
Ru1 P1 C13 C14 -168.9(3) . . . . ?
C1 P1 C13 C18 172.5(2) . . . . ?
C7 P1 C13 C18 -82.0(3) . . . . ?
Ru1 P1 C13 C18 49.0(3) . . . . ?
C18 C13 C14 C15 -53.1(4) . . . . ?
P1 C13 C14 C15 164.7(3) . . . . ?
C13 C14 C15 C16 55.6(4) . . . . ?
C14 C15 C16 C17 -50.9(5) . . . . ?
C15 C16 C17 C18 44.9(7) . . . . ?
C16 C17 C18 C13 -41.6(7) . . . . ?
C14 C13 C18 C17 46.3(5) . . . . ?
P1 C13 C18 C17 -169.2(3) . . . . ?
N2 N1 C19 C21 -2.9(2) . . . . ?
C28 N1 C19 C21 -176.6(2) . . . . ?
N2 N1 C19 Ru1 171.52(17) . . . . ?
C28 N1 C19 Ru1 -2.2(4) . . . . ?
P1 Ru1 C19 N1 -75.7(2) . . . . ?
P2 Ru1 C19 N1 92.9(2) . . . . ?
Cl1 Ru1 C19 N1 -167.2(3) . . . . ?
P1 Ru1 C19 C21 97.60(18) . . . . ?
P2 Ru1 C19 C21 -93.82(18) . . . . ?
Cl1 Ru1 C19 C21 6.1(6) . . . . ?
N2 N3 C21 C19 -1.2(3) . . . . ?
C20 N3 C21 C19 173.0(2) . . . . ?
N2 N3 C21 C22 -179.2(2) . . . . ?
C20 N3 C21 C22 -5.0(4) . . . . ?
N1 C19 C21 N3 2.3(2) . . . . ?
Ru1 C19 C21 N3 -172.91(15) . . . . ?
N1 C19 C21 C22 -179.7(2) . . . . ?
Ru1 C19 C21 C22 5.1(3) . . . . ?
N3 C21 C22 C23 162.2(2) . . . . ?
C19 C21 C22 C23 -15.5(3) . . . . ?
N3 C21 C22 C27 -21.8(4) . . . . ?
C19 C21 C22 C27 160.6(2) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C23 C24 175.6(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C23 C22 C27 C26 0.3(4) . . . . ?
C21 C22 C27 C26 -175.8(2) . . . . ?
N2 N1 C28 C29 74.7(3) . . . . ?
C19 N1 C28 C29 -111.6(2) . . . . ?
N1 C28 C29 C30 -15.6(3) . . . . ?
N1 C28 C29 C34 164.6(2) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
C28 C29 C30 C31 179.5(3) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 C33 0.2(4) . . . . ?
C28 C29 C34 C33 180.0(2) . . . . ?
C41 P2 C35 C36 -64.41(19) . . . . ?
C47 P2 C35 C36 -175.40(17) . . . . ?
Ru1 P2 C35 C36 61.14(18) . . . . ?
C41 P2 C35 C40 170.61(17) . . . . ?
C47 P2 C35 C40 59.62(19) . . . . ?
Ru1 P2 C35 C40 -63.84(18) . . . . ?
C40 C35 C36 C37 -54.8(3) . . . . ?
P2 C35 C36 C37 178.77(17) . . . . ?
C35 C36 C37 C38 56.8(3) . . . . ?
C36 C37 C38 C39 -58.1(3) . . . . ?
C37 C38 C39 C40 59.0(3) . . . . ?
C38 C39 C40 C35 -57.8(3) . . . . ?
C36 C35 C40 C39 54.9(3) . . . . ?
P2 C35 C40 C39 -178.82(18) . . . . ?
C47 P2 C41 C46 74.1(2) . . . . ?
C35 P2 C41 C46 -30.9(2) . . . . ?
Ru1 P2 C41 C46 -155.18(17) . . . . ?
C47 P2 C41 C42 -54.50(19) . . . . ?
C35 P2 C41 C42 -159.58(16) . . . . ?
Ru1 P2 C41 C42 76.19(17) . . . . ?
C46 C41 C42 C43 59.5(3) . . . . ?
P2 C41 C42 C43 -166.09(17) . . . . ?
C41 C42 C43 C44 -58.7(3) . . . . ?
C42 C43 C44 C45 55.0(3) . . . . ?
C43 C44 C45 C46 -54.2(3) . . . . ?
C44 C45 C46 C41 55.6(3) . . . . ?
C42 C41 C46 C45 -57.3(3) . . . . ?
P2 C41 C46 C45 173.01(17) . . . . ?
C41 P2 C47 C52 85.27(18) . . . . ?
C35 P2 C47 C52 -167.77(16) . . . . ?
Ru1 P2 C47 C52 -45.55(18) . . . . ?
C41 P2 C47 C48 -45.9(2) . . . . ?
C35 P2 C47 C48 61.05(19) . . . . ?
Ru1 P2 C47 C48 -176.74(15) . . . . ?
C52 C47 C48 C49 56.3(3) . . . . ?
P2 C47 C48 C49 -170.91(17) . . . . ?
C47 C48 C49 C50 -55.9(3) . . . . ?
C48 C49 C50 C51 55.4(3) . . . . ?
C49 C50 C51 C52 -55.8(3) . . . . ?
C48 C47 C52 C51 -56.8(3) . . . . ?
P2 C47 C52 C51 168.51(17) . . . . ?
C50 C51 C52 C47 56.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 1028683'
