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

#######################################################################
#
#                 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_rupl6-2
#TrackingRef '[Ru(H-Nap-tsc)(CO)Cl(PPh3)2].cif'


_audit_creation_date             2010-03-24T10:50:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C52 H47 Cl1 N4 O3 P2 Ru1 S1'
_chemical_formula_sum            'C52 H47 Cl N4 O3 P2 Ru S'
_chemical_formula_weight         1006.46
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3378(2)
_cell_length_b                   16.5494(3)
_cell_length_c                   19.5910(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.898(1)
_cell_angle_gamma                90
_cell_volume                     4623.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    43472
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      28.23
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.906

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_number            43472
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_reflns_number_total             10913
_reflns_number_gt                6905
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10913
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
S S 0.1246 0.1234 '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'

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
C1 C 0.2567(2) 0.3964(2) 0.11477(18) 0.0387(8) Uani 1 1 d . . .
C2 C 0.2719(3) 0.4502(2) 0.16943(19) 0.0448(9) Uani 1 1 d . . .
H2 H 0.2672 0.4324 0.214 0.054 Uiso 1 1 calc R . .
C3 C 0.2941(3) 0.5303(3) 0.1576(2) 0.0565(11) Uani 1 1 d . . .
H3 H 0.305 0.5658 0.1944 0.068 Uiso 1 1 calc R . .
C4 C 0.2999(3) 0.5573(3) 0.0925(2) 0.0573(11) Uani 1 1 d . . .
H4 H 0.3127 0.6114 0.0847 0.069 Uiso 1 1 calc R . .
C5 C 0.2868(3) 0.5047(3) 0.0388(2) 0.0637(12) Uani 1 1 d . . .
H5 H 0.2923 0.5232 -0.0054 0.076 Uiso 1 1 calc R . .
C6 C 0.2654(3) 0.4240(3) 0.04901(19) 0.0511(10) Uani 1 1 d . . .
H6 H 0.2569 0.3888 0.0119 0.061 Uiso 1 1 calc R . .
C7 C 0.1528(3) 0.2955(2) 0.1971(2) 0.0423(9) Uani 1 1 d . . .
C8 C 0.0882(4) 0.3567(3) 0.1973(3) 0.0793(16) Uani 1 1 d . . .
H8 H 0.0872 0.3969 0.164 0.095 Uiso 1 1 calc R . .
C9 C 0.0249(4) 0.3603(3) 0.2456(3) 0.0861(18) Uani 1 1 d . . .
H9 H -0.0179 0.4026 0.2446 0.103 Uiso 1 1 calc R . .
C10 C 0.0247(3) 0.3021(3) 0.2947(3) 0.0686(13) Uani 1 1 d . . .
H10 H -0.0173 0.305 0.3278 0.082 Uiso 1 1 calc R . .
C11 C 0.0859(3) 0.2404(3) 0.2950(3) 0.0667(13) Uani 1 1 d . . .
H11 H 0.0849 0.1999 0.3278 0.08 Uiso 1 1 calc R . .
C12 C 0.1509(3) 0.2364(3) 0.2465(2) 0.0532(10) Uani 1 1 d . . .
H12 H 0.1931 0.1937 0.2476 0.064 Uiso 1 1 calc R . .
C13 C 0.1629(3) 0.2521(3) 0.0574(2) 0.0483(10) Uani 1 1 d . . .
C14 C 0.0895(4) 0.2980(3) 0.0251(3) 0.0781(16) Uani 1 1 d . . .
H14 H 0.0787 0.3499 0.0408 0.094 Uiso 1 1 calc R . .
C15 C 0.0319(4) 0.2668(4) -0.0310(3) 0.098(2) Uani 1 1 d . . .
H15 H -0.0174 0.2974 -0.0519 0.118 Uiso 1 1 calc R . .
C16 C 0.0490(4) 0.1907(4) -0.0548(2) 0.0832(18) Uani 1 1 d . . .
H16 H 0.0128 0.1708 -0.0933 0.1 Uiso 1 1 calc R . .
C17 C 0.1190(4) 0.1434(4) -0.0222(2) 0.0755(15) Uani 1 1 d . . .
H17 H 0.1282 0.0909 -0.0371 0.091 Uiso 1 1 calc R . .
C18 C 0.1753(3) 0.1749(3) 0.0330(2) 0.0573(11) Uani 1 1 d . . .
H18 H 0.2232 0.1431 0.0543 0.069 Uiso 1 1 calc R . .
C19 C 0.5373(3) 0.1080(2) 0.28521(17) 0.0370(8) Uani 1 1 d . . .
C20 C 0.4621(3) 0.0930(2) 0.32095(18) 0.0427(9) Uani 1 1 d . . .
H20 H 0.4036 0.1134 0.3048 0.051 Uiso 1 1 calc R . .
C21 C 0.4718(3) 0.0476(3) 0.38107(19) 0.0508(10) Uani 1 1 d . . .
H21 H 0.4196 0.0373 0.4042 0.061 Uiso 1 1 calc R . .
C22 C 0.5563(4) 0.0187(3) 0.4060(2) 0.0602(12) Uani 1 1 d . . .
H22 H 0.5626 -0.0105 0.4468 0.072 Uiso 1 1 calc R . .
C23 C 0.6338(3) 0.0323(3) 0.3710(2) 0.0589(11) Uani 1 1 d . . .
H23 H 0.6921 0.0118 0.3878 0.071 Uiso 1 1 calc R . .
C24 C 0.6242(3) 0.0768(3) 0.3108(2) 0.0494(10) Uani 1 1 d . . .
H24 H 0.6762 0.0859 0.2872 0.059 Uiso 1 1 calc R . .
C25 C 0.6209(3) 0.2396(2) 0.2165(2) 0.0398(8) Uani 1 1 d . . .
C26 C 0.6631(3) 0.2712(2) 0.1616(2) 0.0533(10) Uani 1 1 d . . .
H26 H 0.6492 0.2496 0.1179 0.064 Uiso 1 1 calc R . .
C27 C 0.7262(3) 0.3353(3) 0.1717(3) 0.0703(14) Uani 1 1 d . . .
H27 H 0.7548 0.3558 0.1349 0.084 Uiso 1 1 calc R . .
C28 C 0.7462(3) 0.3682(3) 0.2365(3) 0.0748(15) Uani 1 1 d . . .
H28 H 0.7876 0.4114 0.2434 0.09 Uiso 1 1 calc R . .
C29 C 0.7047(3) 0.3366(3) 0.2903(3) 0.0704(14) Uani 1 1 d . . .
H29 H 0.7188 0.3583 0.3339 0.085 Uiso 1 1 calc R . .
C30 C 0.6428(3) 0.2737(3) 0.2813(2) 0.0539(10) Uani 1 1 d . . .
H30 H 0.6152 0.2535 0.3187 0.065 Uiso 1 1 calc R . .
C31 C 0.5771(3) 0.0864(2) 0.14916(17) 0.0394(8) Uani 1 1 d . . .
C32 C 0.6718(3) 0.0801(3) 0.1424(2) 0.0515(10) Uani 1 1 d . . .
H32 H 0.713 0.1181 0.1634 0.062 Uiso 1 1 calc R . .
C33 C 0.7065(3) 0.0179(3) 0.1049(2) 0.0622(12) Uani 1 1 d . . .
H33 H 0.7704 0.0144 0.1008 0.075 Uiso 1 1 calc R . .
C34 C 0.6467(3) -0.0377(3) 0.0741(2) 0.0575(11) Uani 1 1 d . . .
H34 H 0.6699 -0.0793 0.0488 0.069 Uiso 1 1 calc R . .
C35 C 0.5523(3) -0.0332(3) 0.0799(2) 0.0542(10) Uani 1 1 d . . .
H35 H 0.5119 -0.0719 0.0591 0.065 Uiso 1 1 calc R . .
C36 C 0.5172(3) 0.0294(2) 0.1170(2) 0.0472(9) Uani 1 1 d . . .
H36 H 0.4531 0.0329 0.1202 0.057 Uiso 1 1 calc R . .
C37 C 0.5842(3) 0.5471(3) 0.1545(2) 0.0531(10) Uani 1 1 d . . .
C38 C 0.6301(3) 0.6213(3) 0.1697(3) 0.0623(12) Uani 1 1 d . . .
H38 H 0.6594 0.6481 0.136 0.075 Uiso 1 1 calc R . .
C39 C 0.6314(3) 0.6533(3) 0.2332(3) 0.0656(12) Uani 1 1 d . . .
H39 H 0.663 0.7017 0.2431 0.079 Uiso 1 1 calc R . .
C40 C 0.5858(3) 0.6149(3) 0.2848(2) 0.0584(11) Uani 1 1 d . . .
C41 C 0.5836(4) 0.6499(3) 0.3510(3) 0.0734(14) Uani 1 1 d . . .
H41 H 0.6122 0.6996 0.3607 0.088 Uiso 1 1 calc R . .
C42 C 0.5413(4) 0.6123(4) 0.3988(3) 0.0887(18) Uani 1 1 d . . .
H42 H 0.5413 0.6358 0.4419 0.106 Uiso 1 1 calc R . .
C43 C 0.4964(4) 0.5382(4) 0.3857(3) 0.0805(16) Uani 1 1 d . . .
H43 H 0.4669 0.5132 0.4202 0.097 Uiso 1 1 calc R . .
C44 C 0.4952(3) 0.5022(3) 0.3233(2) 0.0648(12) Uani 1 1 d . . .
H44 H 0.4648 0.453 0.3153 0.078 Uiso 1 1 calc R . .
C45 C 0.5400(3) 0.5392(2) 0.2706(2) 0.0495(10) Uani 1 1 d . . .
C46 C 0.5405(3) 0.5046(2) 0.2033(2) 0.0460(9) Uani 1 1 d . . .
C47 C 0.4978(3) 0.4259(2) 0.1872(2) 0.0447(9) Uani 1 1 d . . .
H47 H 0.4728 0.3963 0.2214 0.054 Uiso 1 1 calc R . .
C48 C 0.4569(3) 0.2931(2) 0.05328(19) 0.0472(9) Uani 1 1 d . . .
C49 C 0.3215(3) 0.1266(2) 0.17824(18) 0.0417(9) Uani 1 1 d . . .
N1 N 0.4947(2) 0.39790(19) 0.12652(16) 0.0450(7) Uani 1 1 d . . .
N2 N 0.4554(2) 0.32217(18) 0.11633(15) 0.0432(7) Uani 1 1 d . . .
N3 N 0.4920(3) 0.3311(3) 0.00041(19) 0.0736(12) Uani 1 1 d . . .
H1N H 0.5001 0.3032 -0.0513 0.088 Uiso 1 1 d R . .
H2N H 0.5015 0.3968 -0.0003 0.088 Uiso 1 1 d R . .
O1 O 0.2852(2) 0.06712(19) 0.18315(16) 0.0602(8) Uani 1 1 d . . .
O2 O 0.5849(3) 0.5194(2) 0.08952(16) 0.0725(9) Uani 1 1 d . . .
H2O H 0.5407 0.4652 0.0904 0.087 Uiso 1 1 d R . .
P1 P 0.23652(6) 0.29010(6) 0.13290(5) 0.0373(2) Uani 1 1 d . . .
P2 P 0.52940(6) 0.16324(5) 0.20349(4) 0.0330(2) Uani 1 1 d . . .
S1 S 0.40821(8) 0.19900(6) 0.04708(5) 0.0480(3) Uani 1 1 d . . .
Cl1 Cl 0.38228(7) 0.28116(6) 0.27808(5) 0.0462(2) Uani 1 1 d . . .
Ru1 Ru 0.382354(19) 0.222577(17) 0.164745(13) 0.03270(10) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C6 1.385(5) . ?
C1 C2 1.392(5) . ?
C1 P1 1.824(4) . ?
C2 C3 1.389(6) . ?
C2 H2 0.93 . ?
C3 C4 1.361(6) . ?
C3 H3 0.93 . ?
C4 C5 1.363(6) . ?
C4 H4 0.93 . ?
C5 C6 1.389(6) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.373(6) . ?
C7 C12 1.378(6) . ?
C7 P1 1.828(4) . ?
C8 C9 1.378(6) . ?
C8 H8 0.93 . ?
C9 C10 1.362(7) . ?
C9 H9 0.93 . ?
C10 C11 1.346(7) . ?
C10 H10 0.93 . ?
C11 C12 1.399(6) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C18 1.383(6) . ?
C13 C14 1.396(6) . ?
C13 P1 1.837(4) . ?
C14 C15 1.404(8) . ?
C14 H14 0.93 . ?
C15 C16 1.374(9) . ?
C15 H15 0.93 . ?
C16 C17 1.377(8) . ?
C16 H16 0.93 . ?
C17 C18 1.383(6) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.367(5) . ?
C19 C24 1.393(5) . ?
C19 P2 1.837(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.93 . ?
C21 C22 1.347(6) . ?
C21 H21 0.93 . ?
C22 C23 1.383(6) . ?
C22 H22 0.93 . ?
C23 C24 1.385(6) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C26 1.390(6) . ?
C25 C30 1.396(6) . ?
C25 P2 1.820(4) . ?
C26 C27 1.394(7) . ?
C26 H26 0.93 . ?
C27 C28 1.385(8) . ?
C27 H27 0.93 . ?
C28 C29 1.366(7) . ?
C28 H28 0.93 . ?
C29 C30 1.367(6) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 C32 1.382(5) . ?
C31 C36 1.383(5) . ?
C31 P2 1.835(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.93 . ?
C33 C34 1.356(6) . ?
C33 H33 0.93 . ?
C34 C35 1.371(6) . ?
C34 H34 0.93 . ?
C35 C36 1.388(5) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 O2 1.355(5) . ?
C37 C46 1.387(5) . ?
C37 C38 1.410(6) . ?
C38 C39 1.351(7) . ?
C38 H38 0.93 . ?
C39 C40 1.411(6) . ?
C39 H39 0.93 . ?
C40 C41 1.422(7) . ?
C40 C45 1.428(6) . ?
C41 C42 1.322(8) . ?
C41 H41 0.93 . ?
C42 C43 1.397(8) . ?
C42 H42 0.93 . ?
C43 C44 1.358(6) . ?
C43 H43 0.93 . ?
C44 C45 1.411(6) . ?
C44 H44 0.93 . ?
C45 C46 1.439(5) . ?
C46 C47 1.460(5) . ?
C47 N1 1.273(5) . ?
C47 H47 0.93 . ?
C48 N2 1.328(5) . ?
C48 N3 1.352(5) . ?
C48 S1 1.706(4) . ?
C49 O1 1.123(5) . ?
C49 Ru1 1.844(4) . ?
N1 N2 1.380(4) . ?
N1 H2O 1.5078 . ?
N2 Ru1 2.217(3) . ?
N3 H1N 1.1301 . ?
N3 H2N 1.0951 . ?
O2 H2O 1.0998 . ?
P1 Ru1 2.3962(9) . ?
P2 Ru1 2.3784(9) . ?
S1 Ru1 2.4039(10) . ?
Cl1 Ru1 2.4229(9) . ?

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
C6 C1 C2 118.9(4) . . ?
C6 C1 P1 122.1(3) . . ?
C2 C1 P1 118.8(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 117.4(4) . . ?
C8 C7 P1 121.9(3) . . ?
C12 C7 P1 120.7(3) . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 117.6(4) . . ?
C18 C13 P1 120.8(3) . . ?
C14 C13 P1 121.5(4) . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 122.2(5) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 P2 123.8(3) . . ?
C24 C19 P2 118.1(3) . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 118.4(4) . . ?
C26 C25 P2 121.2(3) . . ?
C30 C25 P2 120.0(3) . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 P2 122.5(3) . . ?
C36 C31 P2 119.1(3) . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120 . . ?
C36 C35 H35 120 . . ?
C31 C36 C35 120.4(4) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
O2 C37 C46 121.6(4) . . ?
O2 C37 C38 116.4(4) . . ?
C46 C37 C38 122.1(4) . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 C45 119.5(4) . . ?
C41 C40 C45 118.8(4) . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 121.3(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 118.2(4) . . ?
C44 C45 C46 122.9(4) . . ?
C40 C45 C46 118.8(4) . . ?
C37 C46 C45 118.3(4) . . ?
C37 C46 C47 120.9(4) . . ?
C45 C46 C47 120.7(4) . . ?
N1 C47 C46 120.0(4) . . ?
N1 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
N2 C48 N3 126.0(4) . . ?
N2 C48 S1 110.5(3) . . ?
N3 C48 S1 123.5(3) . . ?
O1 C49 Ru1 176.5(3) . . ?
C47 N1 N2 116.1(3) . . ?
C47 N1 H2O 101.2 . . ?
N2 N1 H2O 142.6 . . ?
C48 N2 N1 114.7(3) . . ?
C48 N2 Ru1 100.5(2) . . ?
N1 N2 Ru1 144.8(2) . . ?
C48 N3 H1N 125.2 . . ?
C48 N3 H2N 121.9 . . ?
H1N N3 H2N 111.8 . . ?
C37 O2 H2O 101.6 . . ?
C1 P1 C7 102.43(17) . . ?
C1 P1 C13 105.25(17) . . ?
C7 P1 C13 101.93(19) . . ?
C1 P1 Ru1 110.43(12) . . ?
C7 P1 Ru1 117.44(13) . . ?
C13 P1 Ru1 117.63(15) . . ?
C25 P2 C31 104.84(17) . . ?
C25 P2 C19 104.14(17) . . ?
C31 P2 C19 99.63(16) . . ?
C25 P2 Ru1 111.14(12) . . ?
C31 P2 Ru1 118.16(12) . . ?
C19 P2 Ru1 117.18(12) . . ?
C48 S1 Ru1 83.45(13) . . ?
C49 Ru1 N2 162.30(13) . . ?
C49 Ru1 P2 90.89(12) . . ?
N2 Ru1 P2 90.07(9) . . ?
C49 Ru1 P1 91.49(12) . . ?
N2 Ru1 P1 88.85(9) . . ?
P2 Ru1 P1 175.44(3) . . ?
C49 Ru1 S1 96.86(11) . . ?
N2 Ru1 S1 65.44(8) . . ?
P2 Ru1 S1 91.15(3) . . ?
P1 Ru1 S1 92.43(3) . . ?
C49 Ru1 Cl1 99.70(11) . . ?
N2 Ru1 Cl1 98.00(8) . . ?
P2 Ru1 Cl1 87.51(3) . . ?
P1 Ru1 Cl1 88.25(3) . . ?
S1 Ru1 Cl1 163.40(4) . . ?
_database_code_depnum_ccdc_archive 'CCDC 821289'
#######################################################################
#
#                 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_rupl6ni
#TrackingRef '[RuNi(Nap-tsc)(CO)Cl(PPh3)3].cif'


_audit_creation_date             2010-06-18T09:07:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C67 H55 Cl1 N3 Ni1 O3 P3 Ru1 S1'
_chemical_formula_sum            'C67 H55 Cl N3 Ni O3 P3 Ru S'
_chemical_formula_weight         1270.34
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_Int_Tables_number      45
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   22.4615(3)
_cell_length_b                   22.8701(4)
_cell_length_c                   24.3408(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12503.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    46168
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.24
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5216
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.937

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.164
_diffrn_reflns_av_unetI/netI     0.2472
_diffrn_reflns_number            46168
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             14675
_reflns_number_gt                7244
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14675
_refine_ls_number_parameters     712
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.083
_refine_ls_wR_factor_ref         0.172
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.6125(4) 0.1825(4) 1.1684(4) 0.042(2) Uani 1 1 d . . .
C2 C 0.6176(5) 0.2421(4) 1.1861(4) 0.053(3) Uani 1 1 d . . .
H2 H 0.6497 0.2654 1.176 0.064 Uiso 1 1 calc R . .
C3 C 0.5720(5) 0.2634(5) 1.2191(5) 0.063(3) Uani 1 1 d . . .
H3 H 0.5743 0.3016 1.232 0.076 Uiso 1 1 calc R . .
C4 C 0.5240(5) 0.2301(6) 1.2330(4) 0.072(4) Uani 1 1 d . . .
H4 H 0.4938 0.2456 1.2548 0.086 Uiso 1 1 calc R . .
C5 C 0.5203(5) 0.1694(5) 1.2133(4) 0.066(3) Uani 1 1 d . . .
H5 H 0.488 0.1458 1.2224 0.079 Uiso 1 1 calc R . .
C6 C 0.5649(5) 0.1488(5) 1.1817(4) 0.057(3) Uani 1 1 d . . .
H6 H 0.563 0.1106 1.1687 0.069 Uiso 1 1 calc R . .
C7 C 0.6303(4) 0.1112(4) 1.0745(4) 0.046(3) Uani 1 1 d . . .
C8 C 0.6384(6) 0.0524(4) 1.0641(5) 0.067(3) Uani 1 1 d . . .
H8 H 0.6666 0.0329 1.0852 0.081 Uiso 1 1 calc R . .
C9 C 0.6100(7) 0.0219(5) 1.0274(5) 0.089(4) Uani 1 1 d . . .
H9 H 0.6181 -0.0176 1.0223 0.107 Uiso 1 1 calc R . .
C10 C 0.5669(6) 0.0505(6) 0.9957(5) 0.076(4) Uani 1 1 d . . .
H10 H 0.5458 0.0303 0.9688 0.091 Uiso 1 1 calc R . .
C11 C 0.5565(5) 0.1076(5) 1.0046(4) 0.064(3) Uani 1 1 d . . .
H11 H 0.5271 0.1264 0.9844 0.077 Uiso 1 1 calc R . .
C12 C 0.5871(5) 0.1380(5) 1.0415(4) 0.058(3) Uani 1 1 d . . .
H12 H 0.5797 0.1778 1.0455 0.07 Uiso 1 1 calc R . .
C13 C 0.7157(5) 0.1025(4) 1.1633(4) 0.050(3) Uani 1 1 d . . .
C14 C 0.7681(6) 0.0818(5) 1.1399(6) 0.082(4) Uani 1 1 d . . .
H14 H 0.7801 0.0961 1.1059 0.098 Uiso 1 1 calc R . .
C15 C 0.8019(6) 0.0413(6) 1.1654(7) 0.095(5) Uani 1 1 d . . .
H15 H 0.8348 0.0261 1.1473 0.113 Uiso 1 1 calc R . .
C16 C 0.7893(8) 0.0224(6) 1.2165(7) 0.094(5) Uani 1 1 d . . .
H16 H 0.8155 -0.0014 1.2359 0.112 Uiso 1 1 calc R . .
C17 C 0.7366(8) 0.0397(6) 1.2385(6) 0.095(5) Uani 1 1 d . . .
H17 H 0.7246 0.0238 1.2718 0.114 Uiso 1 1 calc R . .
C18 C 0.6996(6) 0.0810(5) 1.2126(4) 0.069(3) Uani 1 1 d . . .
H18 H 0.6644 0.0931 1.2293 0.082 Uiso 1 1 calc R . .
C19 C 0.7831(4) 0.2859(4) 1.1735(4) 0.042(2) Uani 1 1 d . . .
C20 C 0.7771(5) 0.3035(5) 1.2301(4) 0.062(3) Uani 1 1 d . . .
H20 H 0.7518 0.2826 1.2531 0.074 Uiso 1 1 calc R . .
C21 C 0.8074(5) 0.3494(5) 1.2504(5) 0.065(3) Uani 1 1 d . . .
H21 H 0.8015 0.3603 1.2868 0.078 Uiso 1 1 calc R . .
C22 C 0.8490(5) 0.3824(5) 1.2170(4) 0.053(3) Uani 1 1 d . . .
C23 C 0.8823(6) 0.4316(5) 1.2373(5) 0.076(4) Uani 1 1 d . . .
H23 H 0.8774 0.4429 1.2737 0.092 Uiso 1 1 calc R . .
C24 C 0.9196(6) 0.4612(5) 1.2061(6) 0.076(4) Uani 1 1 d . . .
H24 H 0.9404 0.493 1.2202 0.091 Uiso 1 1 calc R . .
C25 C 0.9274(5) 0.4441(5) 1.1510(5) 0.069(4) Uani 1 1 d . . .
H25 H 0.9537 0.4649 1.1288 0.083 Uiso 1 1 calc R . .
C26 C 0.8978(5) 0.3983(4) 1.1295(4) 0.056(3) Uani 1 1 d . . .
H26 H 0.9049 0.3871 1.0934 0.068 Uiso 1 1 calc R . .
C27 C 0.8566(5) 0.3674(4) 1.1610(4) 0.052(3) Uani 1 1 d . . .
C28 C 0.8197(5) 0.3197(4) 1.1398(4) 0.044(2) Uani 1 1 d . . .
C29 C 0.8199(4) 0.3089(4) 1.0816(4) 0.042(2) Uani 1 1 d . . .
H29 H 0.8466 0.33 1.0601 0.05 Uiso 1 1 calc R . .
C30 C 0.7500(2) 0.23054(19) 0.9814(2) 0.032(2) Uani 1 1 d . . .
C31 C 0.7057(2) 0.37838(19) 0.9933(2) 0.052(3) Uani 1 1 d R . .
C32 C 0.6567(2) 0.34230(19) 1.0015(2) 0.074(4) Uani 1 1 d R . .
H32 H 0.6406 0.3217 0.9722 0.088 Uiso 1 1 calc R . .
C33 C 0.6319(2) 0.33707(19) 1.0536(2) 0.109(6) Uani 1 1 d R . .
H33 H 0.5991 0.3129 1.0591 0.13 Uiso 1 1 calc R . .
C34 C 0.6561(2) 0.36791(19) 1.0975(2) 0.123(7) Uani 1 1 d R . .
H34 H 0.6394 0.3644 1.1323 0.148 Uiso 1 1 calc R . .
C35 C 0.7051(2) 0.40399(19) 1.0892(2) 0.109(6) Uani 1 1 d R . .
H35 H 0.7212 0.4246 1.1186 0.13 Uiso 1 1 calc R . .
C36 C 0.7299(2) 0.40922(19) 1.0372(2) 0.069(3) Uani 1 1 d R . .
H36 H 0.7627 0.4334 1.0317 0.083 Uiso 1 1 calc R . .
C37 C 0.7638(4) 0.4555(3) 0.9183(4) 0.044(2) Uani 1 1 d . . .
C38 C 0.8175(5) 0.4707(4) 0.8918(4) 0.049(3) Uani 1 1 d . . .
H38 H 0.843 0.4418 0.8788 0.059 Uiso 1 1 calc R . .
C39 C 0.8315(6) 0.5289(4) 0.8854(4) 0.065(3) Uani 1 1 d . . .
H39 H 0.8668 0.5389 0.8677 0.078 Uiso 1 1 calc R . .
C40 C 0.7958(7) 0.5721(5) 0.9038(5) 0.079(4) Uani 1 1 d . . .
H40 H 0.8074 0.611 0.9005 0.095 Uiso 1 1 calc R . .
C41 C 0.7420(6) 0.5584(4) 0.9277(7) 0.082(4) Uani 1 1 d . . .
H41 H 0.7159 0.5882 0.9376 0.098 Uiso 1 1 calc R . .
C42 C 0.7263(5) 0.4996(4) 0.9373(5) 0.061(3) Uani 1 1 d . . .
H42 H 0.6914 0.4904 0.9559 0.073 Uiso 1 1 calc R . .
C43 C 0.6847(4) 0.3732(4) 0.8749(5) 0.046(3) Uani 1 1 d . . .
C44 C 0.6302(5) 0.4004(5) 0.8822(7) 0.084(4) Uani 1 1 d . . .
H44 H 0.6216 0.4193 0.9151 0.101 Uiso 1 1 calc R . .
C45 C 0.5871(6) 0.3991(6) 0.8392(8) 0.106(6) Uani 1 1 d . . .
H45 H 0.5506 0.4179 0.8431 0.127 Uiso 1 1 calc R . .
C46 C 0.6014(8) 0.3684(7) 0.7902(8) 0.112(6) Uani 1 1 d . . .
H46 H 0.5734 0.3667 0.7621 0.134 Uiso 1 1 calc R . .
C47 C 0.6538(6) 0.3419(6) 0.7833(5) 0.074(4) Uani 1 1 d . . .
H47 H 0.6626 0.3229 0.7505 0.089 Uiso 1 1 calc R . .
C48 C 0.6937(5) 0.3431(5) 0.8248(5) 0.057(3) Uani 1 1 d . . .
H48 H 0.7293 0.3229 0.8201 0.068 Uiso 1 1 calc R . .
C49 C 0.9755(4) 0.2675(4) 0.9029(4) 0.043(2) Uani 1 1 d . . .
C50 C 0.9805(4) 0.3214(4) 0.8761(4) 0.045(3) Uani 1 1 d . . .
H50 H 0.9465 0.3444 0.8722 0.055 Uiso 1 1 calc R . .
C51 C 1.0339(5) 0.3421(5) 0.8549(4) 0.057(3) Uani 1 1 d . . .
H51 H 1.0364 0.3784 0.8379 0.069 Uiso 1 1 calc R . .
C52 C 1.0821(6) 0.3072(6) 0.8602(5) 0.071(3) Uani 1 1 d . . .
H52 H 1.118 0.319 0.8447 0.085 Uiso 1 1 calc R . .
C53 C 1.0795(6) 0.2531(6) 0.8886(7) 0.098(5) Uani 1 1 d . . .
H53 H 1.1138 0.2306 0.893 0.118 Uiso 1 1 calc R . .
C54 C 1.0254(4) 0.2337(5) 0.9099(5) 0.059(3) Uani 1 1 d . . .
H54 H 1.0232 0.1984 0.9287 0.071 Uiso 1 1 calc R . .
C55 C 0.8962(4) 0.1712(4) 0.8929(4) 0.033(2) Uani 1 1 d . . .
C56 C 0.8635(5) 0.1705(4) 0.8448(4) 0.049(3) Uani 1 1 d . . .
H56 H 0.8442 0.2041 0.8328 0.059 Uiso 1 1 calc R . .
C57 C 0.8598(6) 0.1178(5) 0.8136(5) 0.072(4) Uani 1 1 d . . .
H57 H 0.8402 0.1174 0.78 0.086 Uiso 1 1 calc R . .
C58 C 0.8854(6) 0.0678(5) 0.8337(6) 0.071(4) Uani 1 1 d . . .
H58 H 0.8812 0.0329 0.8145 0.085 Uiso 1 1 calc R . .
C59 C 0.9170(5) 0.0689(4) 0.8812(6) 0.068(3) Uani 1 1 d . . .
H59 H 0.9354 0.0349 0.8935 0.081 Uiso 1 1 calc R . .
C60 C 0.9224(4) 0.1202(4) 0.9120(5) 0.055(3) Uani 1 1 d . . .
H60 H 0.9434 0.1201 0.9449 0.066 Uiso 1 1 calc R . .
C61 C 0.9210(4) 0.2210(4) 1.0007(4) 0.039(2) Uani 1 1 d . . .
C62 C 0.9598(5) 0.2529(4) 1.0311(4) 0.050(3) Uani 1 1 d . . .
H62 H 0.9812 0.2828 1.0144 0.06 Uiso 1 1 calc R . .
C63 C 0.9681(5) 0.2418(6) 1.0863(5) 0.075(4) Uani 1 1 d . . .
H63 H 0.9946 0.2647 1.1063 0.09 Uiso 1 1 calc R . .
C64 C 0.9390(6) 0.1992(6) 1.1111(5) 0.077(4) Uani 1 1 d . . .
H64 H 0.947 0.1909 1.1478 0.092 Uiso 1 1 calc R . .
C65 C 0.8962(5) 0.1662(5) 1.0828(5) 0.072(3) Uani 1 1 d . . .
H65 H 0.8741 0.1377 1.1009 0.086 Uiso 1 1 calc R . .
C66 C 0.8877(5) 0.1771(4) 1.0277(5) 0.057(3) Uani 1 1 d . . .
H66 H 0.8598 0.1555 1.0081 0.069 Uiso 1 1 calc R . .
C67 C 0.8402(4) 0.3262(4) 0.8535(4) 0.041(2) Uani 1 1 d . . .
N1 N 0.7855(3) 0.2719(3) 1.0574(3) 0.0342(18) Uani 1 1 d . . .
N2 N 0.7884(3) 0.2699(3) 0.9995(3) 0.0329(18) Uani 1 1 d . . .
N3 N 0.7192(4) 0.1988(3) 1.0165(3) 0.047(2) Uani 1 1 d . . .
H3A H 0.6953 0.1713 1.0068 0.056 Uiso 1 1 calc R . .
O1 O 0.7505(3) 0.2425(3) 1.1589(3) 0.0510(18) Uani 1 1 d . . .
O2 O 0.8506(3) 0.3349(3) 0.8089(3) 0.066(2) Uani 1 1 d . . .
O3 O 0.9708(6) 0.0562(5) 0.6903(5) 0.052(4) Uani 0.5 1 d P . .
O4 O 0.9365(10) -0.0029(8) 1.0223(8) 0.140(10) Uani 0.5 1 d P . .
P1 P 0.67148(12) 0.15452(11) 1.12385(10) 0.0391(6) Uani 1 1 d . . .
P2 P 0.74372(10) 0.37879(9) 0.92680(12) 0.0388(5) Uani 1 1 d . . .
P3 P 0.90302(10) 0.24143(8) 0.92975(12) 0.0331(5) Uani 1 1 d . . .
Cl1 Cl 0.88821(11) 0.37734(10) 0.97005(10) 0.0449(6) Uani 1 1 d . . .
Ni1 Ni 0.73287(5) 0.21956(5) 1.08833(5) 0.0375(3) Uani 1 1 d . . .
Ru1 Ru 0.82196(3) 0.30817(2) 0.92502(3) 0.02951(15) Uani 1 1 d . . .
S1 S 0.74883(11) 0.23241(9) 0.90962(9) 0.0351(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C6 1.357(13) . ?
C1 C2 1.435(13) . ?
C1 P1 1.829(10) . ?
C2 C3 1.389(14) . ?
C2 H2 0.93 . ?
C3 C4 1.364(15) . ?
C3 H3 0.93 . ?
C4 C5 1.471(15) . ?
C4 H4 0.93 . ?
C5 C6 1.348(14) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.381(12) . ?
C7 C12 1.401(13) . ?
C7 P1 1.811(10) . ?
C8 C9 1.302(15) . ?
C8 H8 0.93 . ?
C9 C10 1.400(17) . ?
C9 H9 0.93 . ?
C10 C11 1.345(15) . ?
C10 H10 0.93 . ?
C11 C12 1.326(13) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C18 1.347(14) . ?
C13 C14 1.392(15) . ?
C13 P1 1.822(10) . ?
C14 C15 1.348(15) . ?
C14 H14 0.93 . ?
C15 C16 1.346(19) . ?
C15 H15 0.93 . ?
C16 C17 1.357(19) . ?
C16 H16 0.93 . ?
C17 C18 1.407(17) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 O1 1.284(11) . ?
C19 C28 1.394(13) . ?
C19 C20 1.441(14) . ?
C20 C21 1.346(15) . ?
C20 H20 0.93 . ?
C21 C22 1.450(15) . ?
C21 H21 0.93 . ?
C22 C27 1.416(14) . ?
C22 C23 1.439(15) . ?
C23 C24 1.317(17) . ?
C23 H23 0.93 . ?
C24 C25 1.408(16) . ?
C24 H24 0.93 . ?
C25 C26 1.346(13) . ?
C25 H25 0.93 . ?
C26 C27 1.394(14) . ?
C26 H26 0.93 . ?
C27 C28 1.465(14) . ?
C28 C29 1.437(12) . ?
C29 N1 1.290(10) . ?
C29 H29 0.93 . ?
C30 N3 1.316(8) . ?
C30 N2 1.321(8) . ?
C30 S1 1.748(6) . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C31 P2 1.830(6) . ?
C32 C33 1.39 . ?
C32 H32 0.93 . ?
C33 C34 1.39 . ?
C33 H33 0.93 . ?
C34 C35 1.39 . ?
C34 H34 0.93 . ?
C35 C36 1.39 . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 C42 1.393(12) . ?
C37 C38 1.412(12) . ?
C37 P2 1.823(8) . ?
C38 C39 1.378(13) . ?
C38 H38 0.93 . ?
C39 C40 1.350(16) . ?
C39 H39 0.93 . ?
C40 C41 1.376(17) . ?
C40 H40 0.93 . ?
C41 C42 1.410(13) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C43 C44 1.385(15) . ?
C43 C48 1.417(15) . ?
C43 P2 1.835(11) . ?
C44 C45 1.426(18) . ?
C44 H44 0.93 . ?
C45 C46 1.42(2) . ?
C45 H45 0.93 . ?
C46 C47 1.334(19) . ?
C46 H46 0.93 . ?
C47 C48 1.351(14) . ?
C47 H47 0.93 . ?
C48 H48 0.93 . ?
C49 C54 1.373(12) . ?
C49 C50 1.400(12) . ?
C49 P3 1.852(10) . ?
C50 C51 1.389(12) . ?
C50 H50 0.93 . ?
C51 C52 1.352(15) . ?
C51 H51 0.93 . ?
C52 C53 1.419(17) . ?
C52 H52 0.93 . ?
C53 C54 1.393(14) . ?
C53 H53 0.93 . ?
C54 H54 0.93 . ?
C55 C56 1.382(13) . ?
C55 C60 1.388(12) . ?
C55 P3 1.846(9) . ?
C56 C57 1.426(13) . ?
C56 H56 0.93 . ?
C57 C58 1.370(15) . ?
C57 H57 0.93 . ?
C58 C59 1.358(15) . ?
C58 H58 0.93 . ?
C59 C60 1.397(13) . ?
C59 H59 0.93 . ?
C60 H60 0.93 . ?
C61 C62 1.355(13) . ?
C61 C66 1.414(13) . ?
C61 P3 1.833(10) . ?
C62 C63 1.381(15) . ?
C62 H62 0.93 . ?
C63 C64 1.320(15) . ?
C63 H63 0.93 . ?
C64 C65 1.403(16) . ?
C64 H64 0.93 . ?
C65 C66 1.378(15) . ?
C65 H65 0.93 . ?
C66 H66 0.93 . ?
C67 O2 1.127(11) . ?
C67 Ru1 1.835(11) . ?
N1 N2 1.411(10) . ?
N1 Ni1 1.843(7) . ?
N2 Ru1 2.150(7) . ?
N3 Ni1 1.837(7) . ?
N3 H3A 0.86 . ?
O1 Ni1 1.839(6) . ?
P1 Ni1 2.205(3) . ?
P2 Ru1 2.387(2) . ?
P3 Ru1 2.379(2) . ?
Cl1 Ru1 2.433(2) . ?
Ru1 S1 2.417(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.1(10) . . ?
C6 C1 P1 120.9(8) . . ?
C2 C1 P1 116.9(7) . . ?
C3 C2 C1 116.6(10) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C4 C3 C2 122.1(10) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C3 C4 C5 119.4(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.2(10) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C1 121.6(10) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 114.4(10) . . ?
C8 C7 P1 125.9(9) . . ?
C12 C7 P1 119.7(7) . . ?
C9 C8 C7 125.7(12) . . ?
C9 C8 H8 117.2 . . ?
C7 C8 H8 117.2 . . ?
C8 C9 C10 117.9(12) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C11 C10 C9 119.0(11) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 122.0(11) . . ?
C12 C11 H11 119 . . ?
C10 C11 H11 119 . . ?
C11 C12 C7 121.1(10) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 117.8(11) . . ?
C18 C13 P1 124.2(9) . . ?
C14 C13 P1 117.9(9) . . ?
C15 C14 C13 121.4(12) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 121.9(14) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C15 C16 C17 116.9(13) . . ?
C15 C16 H16 121.6 . . ?
C17 C16 H16 121.6 . . ?
C16 C17 C18 122.4(13) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 119.0(13) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
O1 C19 C28 127.0(9) . . ?
O1 C19 C20 115.3(9) . . ?
C28 C19 C20 117.5(10) . . ?
C21 C20 C19 121.5(11) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.7(10) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C27 C22 C23 117.1(11) . . ?
C27 C22 C21 119.4(10) . . ?
C23 C22 C21 123.4(11) . . ?
C24 C23 C22 122.4(12) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 119.0(11) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 121.7(12) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 120.5(11) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.2(10) . . ?
C26 C27 C28 124.0(10) . . ?
C22 C27 C28 116.8(10) . . ?
C19 C28 C29 119.1(9) . . ?
C19 C28 C27 122.6(9) . . ?
C29 C28 C27 118.2(9) . . ?
N1 C29 C28 124.1(9) . . ?
N1 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
N3 C30 N2 120.1(6) . . ?
N3 C30 S1 130.9(5) . . ?
N2 C30 S1 109.0(5) . . ?
C32 C31 C36 120 . . ?
C32 C31 P2 119.96(19) . . ?
C36 C31 P2 119.66(19) . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 120 . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 120 . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C35 C36 C31 120 . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
C42 C37 C38 119.4(8) . . ?
C42 C37 P2 120.6(8) . . ?
C38 C37 P2 120.0(7) . . ?
C39 C38 C37 119.0(10) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 122.2(12) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 119.8(11) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.5(11) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 118.9(11) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C48 117.1(11) . . ?
C44 C43 P2 121.3(10) . . ?
C48 C43 P2 121.5(8) . . ?
C43 C44 C45 119.8(14) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 118.2(13) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C47 C46 C45 122.1(14) . . ?
C47 C46 H46 119 . . ?
C45 C46 H46 119 . . ?
C46 C47 C48 118.8(14) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C47 C48 C43 123.9(11) . . ?
C47 C48 H48 118 . . ?
C43 C48 H48 118 . . ?
C54 C49 C50 119.2(9) . . ?
C54 C49 P3 119.5(7) . . ?
C50 C49 P3 121.2(7) . . ?
C51 C50 C49 122.8(10) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C50 117.1(10) . . ?
C52 C51 H51 121.5 . . ?
C50 C51 H51 121.5 . . ?
C51 C52 C53 122.0(11) . . ?
C51 C52 H52 119 . . ?
C53 C52 H52 119 . . ?
C54 C53 C52 119.5(11) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C49 C54 C53 119.2(10) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C60 120.0(9) . . ?
C56 C55 P3 117.8(7) . . ?
C60 C55 P3 122.2(8) . . ?
C55 C56 C57 119.5(10) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 119.4(11) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C59 C58 C57 120.6(10) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 121.1(10) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C59 119.3(10) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C66 117.9(9) . . ?
C62 C61 P3 121.3(7) . . ?
C66 C61 P3 120.1(7) . . ?
C61 C62 C63 121.4(10) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C64 C63 C62 120.9(12) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 120.8(12) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 118.4(11) . . ?
C66 C65 H65 120.8 . . ?
C64 C65 H65 120.8 . . ?
C65 C66 C61 120.5(10) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
O2 C67 Ru1 176.9(9) . . ?
C29 N1 N2 116.9(7) . . ?
C29 N1 Ni1 128.6(6) . . ?
N2 N1 Ni1 114.6(5) . . ?
C30 N2 N1 109.0(6) . . ?
C30 N2 Ru1 103.0(5) . . ?
N1 N2 Ru1 147.6(5) . . ?
C30 N3 Ni1 112.8(5) . . ?
C30 N3 H3A 123.6 . . ?
Ni1 N3 H3A 123.6 . . ?
C19 O1 Ni1 127.0(6) . . ?
C7 P1 C13 105.7(4) . . ?
C7 P1 C1 102.4(4) . . ?
C13 P1 C1 108.1(5) . . ?
C7 P1 Ni1 115.4(3) . . ?
C13 P1 Ni1 107.8(3) . . ?
C1 P1 Ni1 116.7(3) . . ?
C37 P2 C31 102.7(4) . . ?
C37 P2 C43 99.6(4) . . ?
C31 P2 C43 105.8(4) . . ?
C37 P2 Ru1 117.8(3) . . ?
C31 P2 Ru1 110.84(17) . . ?
C43 P2 Ru1 118.2(3) . . ?
C61 P3 C55 104.7(4) . . ?
C61 P3 C49 102.7(4) . . ?
C55 P3 C49 100.5(4) . . ?
C61 P3 Ru1 112.2(3) . . ?
C55 P3 Ru1 118.1(3) . . ?
C49 P3 Ru1 116.7(3) . . ?
N3 Ni1 O1 176.7(4) . . ?
N3 Ni1 N1 83.4(3) . . ?
O1 Ni1 N1 93.4(3) . . ?
N3 Ni1 P1 95.4(2) . . ?
O1 Ni1 P1 87.7(2) . . ?
N1 Ni1 P1 178.0(2) . . ?
C67 Ru1 N2 165.9(3) . . ?
C67 Ru1 P3 91.1(3) . . ?
N2 Ru1 P3 88.1(2) . . ?
C67 Ru1 P2 91.7(3) . . ?
N2 Ru1 P2 90.1(2) . . ?
P3 Ru1 P2 175.38(10) . . ?
C67 Ru1 S1 99.6(3) . . ?
N2 Ru1 S1 66.43(19) . . ?
P3 Ru1 S1 93.88(8) . . ?
P2 Ru1 S1 89.28(8) . . ?
C67 Ru1 Cl1 98.3(3) . . ?
N2 Ru1 Cl1 95.7(2) . . ?
P3 Ru1 Cl1 85.83(8) . . ?
P2 Ru1 Cl1 90.12(8) . . ?
S1 Ru1 Cl1 162.14(9) . . ?
C30 S1 Ru1 81.5(2) . . ?

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 821290'
#######################################################################
#
#                 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_rupl6-1

_audit_creation_date             2010-03-22T11:11:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H42 Cl3 N3 O2 P2 Ru1 S1'
_chemical_formula_sum            'C50 H42 Cl3 N3 O2 P2 Ru S'
_chemical_formula_weight         1018.29
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3713(2)
_cell_length_b                   16.5083(3)
_cell_length_c                   19.6494(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.112(1)
_cell_angle_gamma                90
_cell_volume                     4635.24(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40219
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      28.24
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  1.003
_exptl_absorpt_correction_T_max  1.003

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_unetI/netI     0.099
_diffrn_reflns_number            40219
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_reflns_number_total             10902
_reflns_number_gt                7082
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0481P)²+0.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10902
_refine_ls_number_parameters     568
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
S S 0.1246 0.1234 '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'

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
C1 C 0.2560(2) 0.3958(2) 0.11435(15) 0.0335(7) Uani 1 1 d . . .
C2 C 0.2718(3) 0.4498(2) 0.16857(18) 0.0434(9) Uani 1 1 d . . .
H2 H 0.2675 0.4321 0.213 0.052 Uiso 1 1 calc R . .
C3 C 0.2938(3) 0.5291(2) 0.1570(2) 0.0527(10) Uani 1 1 d . . .
H3 H 0.3034 0.5646 0.1938 0.063 Uiso 1 1 calc R . .
C4 C 0.3018(3) 0.5573(2) 0.0921(2) 0.0541(10) Uani 1 1 d . . .
H4 H 0.3158 0.6114 0.0847 0.065 Uiso 1 1 calc R . .
C5 C 0.2888(3) 0.5043(3) 0.03865(19) 0.0556(10) Uani 1 1 d . . .
H5 H 0.295 0.5223 -0.0055 0.067 Uiso 1 1 calc R . .
C6 C 0.2664(3) 0.4240(2) 0.04930(18) 0.0472(9) Uani 1 1 d . . .
H6 H 0.2583 0.3886 0.0123 0.057 Uiso 1 1 calc R . .
C7 C 0.1524(2) 0.2942(2) 0.19663(17) 0.0393(8) Uani 1 1 d . . .
C8 C 0.0877(3) 0.3556(3) 0.1955(2) 0.0715(13) Uani 1 1 d . . .
H8 H 0.0865 0.3949 0.1615 0.086 Uiso 1 1 calc R . .
C9 C 0.0245(3) 0.3605(3) 0.2434(3) 0.0788(15) Uani 1 1 d . . .
H9 H -0.0183 0.403 0.2418 0.095 Uiso 1 1 calc R . .
C10 C 0.0248(3) 0.3033(3) 0.2930(2) 0.0652(12) Uani 1 1 d . . .
H10 H -0.0169 0.3067 0.326 0.078 Uiso 1 1 calc R . .
C11 C 0.0863(3) 0.2413(3) 0.2941(2) 0.0645(12) Uani 1 1 d . . .
H11 H 0.0856 0.2013 0.3274 0.077 Uiso 1 1 calc R . .
C12 C 0.1506(3) 0.2366(2) 0.24611(19) 0.0488(9) Uani 1 1 d . . .
H12 H 0.1928 0.1937 0.2478 0.059 Uiso 1 1 calc R . .
C13 C 0.1635(3) 0.2504(2) 0.05648(17) 0.0427(8) Uani 1 1 d . . .
C14 C 0.0926(3) 0.2962(3) 0.0222(2) 0.0696(14) Uani 1 1 d . . .
H14 H 0.0822 0.3488 0.0365 0.084 Uiso 1 1 calc R . .
C15 C 0.0362(4) 0.2637(3) -0.0339(3) 0.0853(18) Uani 1 1 d . . .
H15 H -0.0114 0.2948 -0.0566 0.102 Uiso 1 1 calc R . .
C16 C 0.0510(4) 0.1881(4) -0.0547(2) 0.0761(15) Uani 1 1 d . . .
H16 H 0.014 0.1672 -0.0923 0.091 Uiso 1 1 calc R . .
C17 C 0.1201(3) 0.1410(3) -0.0211(2) 0.0649(12) Uani 1 1 d . . .
H17 H 0.1292 0.0883 -0.0357 0.078 Uiso 1 1 calc R . .
C18 C 0.1757(3) 0.1718(3) 0.03424(18) 0.0514(10) Uani 1 1 d . . .
H18 H 0.222 0.1395 0.057 0.062 Uiso 1 1 calc R . .
C19 C 0.5378(2) 0.1079(2) 0.28567(15) 0.0330(7) Uani 1 1 d . . .
C20 C 0.4616(2) 0.0937(2) 0.32135(16) 0.0394(8) Uani 1 1 d . . .
H20 H 0.4034 0.1148 0.3052 0.047 Uiso 1 1 calc R . .
C21 C 0.4712(3) 0.0483(2) 0.38131(18) 0.0491(9) Uani 1 1 d . . .
H21 H 0.4193 0.038 0.4044 0.059 Uiso 1 1 calc R . .
C22 C 0.5573(3) 0.0187(2) 0.40629(18) 0.0545(11) Uani 1 1 d . . .
H22 H 0.564 -0.0111 0.4467 0.065 Uiso 1 1 calc R . .
C23 C 0.6339(3) 0.0332(3) 0.37133(19) 0.0564(11) Uani 1 1 d . . .
H23 H 0.6923 0.0133 0.3883 0.068 Uiso 1 1 calc R . .
C24 C 0.6243(3) 0.0767(2) 0.31173(18) 0.0473(9) Uani 1 1 d . . .
H24 H 0.6763 0.0856 0.2883 0.057 Uiso 1 1 calc R . .
C25 C 0.6200(2) 0.2407(2) 0.21754(17) 0.0373(8) Uani 1 1 d . . .
C26 C 0.6618(2) 0.2718(2) 0.1623(2) 0.0470(9) Uani 1 1 d . . .
H26 H 0.648 0.2501 0.1187 0.056 Uiso 1 1 calc R . .
C27 C 0.7245(3) 0.3358(3) 0.1732(3) 0.0635(12) Uani 1 1 d . . .
H27 H 0.7529 0.3565 0.1365 0.076 Uiso 1 1 calc R . .
C28 C 0.7453(3) 0.3691(3) 0.2367(3) 0.0713(13) Uani 1 1 d . . .
H28 H 0.787 0.4122 0.2431 0.086 Uiso 1 1 calc R . .
C29 C 0.7036(3) 0.3382(3) 0.2907(2) 0.0660(12) Uani 1 1 d . . .
H29 H 0.7175 0.3606 0.3341 0.079 Uiso 1 1 calc R . .
C30 C 0.6417(3) 0.2747(2) 0.2818(2) 0.0492(9) Uani 1 1 d . . .
H30 H 0.6143 0.2543 0.319 0.059 Uiso 1 1 calc R . .
C31 C 0.5770(2) 0.0868(2) 0.14981(16) 0.0357(7) Uani 1 1 d . . .
C32 C 0.6717(3) 0.0808(2) 0.14349(18) 0.0477(9) Uani 1 1 d . . .
H32 H 0.7125 0.1192 0.1645 0.057 Uiso 1 1 calc R . .
C33 C 0.7064(3) 0.0189(3) 0.1066(2) 0.0577(11) Uani 1 1 d . . .
H33 H 0.7703 0.0155 0.1032 0.069 Uiso 1 1 calc R . .
C34 C 0.6471(3) -0.0375(3) 0.07498(19) 0.0567(11) Uani 1 1 d . . .
H34 H 0.6703 -0.0788 0.0494 0.068 Uiso 1 1 calc R . .
C35 C 0.5532(3) -0.0327(2) 0.08128(19) 0.0528(10) Uani 1 1 d . . .
H35 H 0.5129 -0.0716 0.0604 0.063 Uiso 1 1 calc R . .
C36 C 0.5175(3) 0.0288(2) 0.11819(18) 0.0445(9) Uani 1 1 d . . .
H36 H 0.4536 0.0315 0.1219 0.053 Uiso 1 1 calc R . .
C37 C 0.5831(2) 0.5477(2) 0.15290(19) 0.0455(9) Uani 1 1 d . . .
C38 C 0.6299(3) 0.6217(2) 0.1683(2) 0.0539(10) Uani 1 1 d . . .
H38 H 0.6598 0.648 0.1349 0.065 Uiso 1 1 calc R . .
C39 C 0.6314(3) 0.6540(3) 0.2309(2) 0.0560(10) Uani 1 1 d . . .
H39 H 0.6627 0.7028 0.2401 0.067 Uiso 1 1 calc R . .
C40 C 0.5868(3) 0.6163(2) 0.2839(2) 0.0513(10) Uani 1 1 d . . .
C41 C 0.5851(3) 0.6516(3) 0.3488(2) 0.0663(12) Uani 1 1 d . . .
H41 H 0.6148 0.7011 0.3582 0.08 Uiso 1 1 calc R . .
C42 C 0.5412(3) 0.6151(3) 0.3973(2) 0.0726(14) Uani 1 1 d . . .
H42 H 0.5411 0.6393 0.44 0.087 Uiso 1 1 calc R . .
C43 C 0.4960(3) 0.5415(3) 0.3844(2) 0.0697(13) Uani 1 1 d . . .
H43 H 0.4659 0.5171 0.4187 0.084 Uiso 1 1 calc R . .
C44 C 0.4949(3) 0.5043(3) 0.32226(19) 0.0563(10) Uani 1 1 d . . .
H44 H 0.4644 0.4549 0.3147 0.068 Uiso 1 1 calc R . .
C45 C 0.5399(2) 0.5405(2) 0.26905(18) 0.0443(9) Uani 1 1 d . . .
C46 C 0.5402(2) 0.5055(2) 0.20225(17) 0.0394(8) Uani 1 1 d . . .
C47 C 0.4973(2) 0.4272(2) 0.18694(18) 0.0405(8) Uani 1 1 d . . .
H47 H 0.4725 0.3981 0.2213 0.049 Uiso 1 1 calc R . .
C48 C 0.4550(2) 0.2923(2) 0.05352(16) 0.0402(8) Uani 1 1 d . . .
C49 C 0.3226(2) 0.1265(2) 0.17964(15) 0.0370(8) Uani 1 1 d . . .
N1 N 0.49325(19) 0.39786(17) 0.12615(14) 0.0384(7) Uani 1 1 d . . .
N2 N 0.45436(19) 0.32159(17) 0.11611(13) 0.0370(6) Uani 1 1 d . . .
N3 N 0.4900(3) 0.3307(2) 0.00102(16) 0.0647(10) Uani 1 1 d . . .
H1N H 0.4994 0.2906 -0.0384 0.078 Uiso 1 1 d R . .
H2N H 0.4854 0.3991 -0.0043 0.078 Uiso 1 1 d R . .
O1 O 0.28640(19) 0.06628(17) 0.18556(14) 0.0574(7) Uani 1 1 d . . .
O2 O 0.5847(2) 0.51924(17) 0.08887(13) 0.0640(8) Uani 1 1 d . . .
H2O H 0.5448 0.4728 0.0884 0.077 Uiso 1 1 d R . .
P1 P 0.23645(6) 0.28915(5) 0.13232(4) 0.0337(2) Uani 1 1 d . . .
P2 P 0.52903(6) 0.16339(5) 0.20395(4) 0.03099(19) Uani 1 1 d . . .
S1 S 0.40728(7) 0.19766(6) 0.04747(4) 0.0438(2) Uani 1 1 d . . .
Cl1 Cl 0.38223(6) 0.28170(6) 0.27783(4) 0.0421(2) Uani 1 1 d . . .
Ru1 Ru 0.382344(17) 0.222181(15) 0.164804(12) 0.02926(9) Uani 1 1 d . . .
C-1 C 0.7644(14) 0.1830(9) -0.0616(13) 0.77(3) Uani 1 1 d DU . .
H-1A H 0.8083 0.2002 -0.0695 0.929 Uiso 0.5 1 d PR A 1
H-1B H 0.7045 0.1947 -0.0965 0.929 Uiso 0.5 1 d PR A 1
H-1C H 0.8175 0.1966 -0.0345 0.929 Uiso 0.5 1 d PR A 2
H-1D H 0.7546 0.2134 -0.1028 0.929 Uiso 0.5 1 d PR A 2
Cl-1 Cl 0.7607(6) 0.0969(6) -0.0807(4) 0.506(5) Uani 1 1 d DU B 2
Cl-2 Cl 0.6811(13) 0.2058(12) -0.0331(10) 0.394(13) Uani 0.5 1 d PDU B 1
Cl-3 Cl 0.7507(15) 0.2417(14) -0.0093(9) 0.420(13) Uani 0.5 1 d PDU B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.383(5) . ?
C1 C2 1.389(5) . ?
C1 P1 1.824(3) . ?
C2 C3 1.372(5) . ?
C2 H2 0.93 . ?
C3 C4 1.373(5) . ?
C3 H3 0.93 . ?
C4 C5 1.364(5) . ?
C4 H4 0.93 . ?
C5 C6 1.385(5) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C12 1.363(5) . ?
C7 C8 1.374(5) . ?
C7 P1 1.840(4) . ?
C8 C9 1.379(6) . ?
C8 H8 0.93 . ?
C9 C10 1.357(6) . ?
C9 H9 0.93 . ?
C10 C11 1.350(6) . ?
C10 H10 0.93 . ?
C11 C12 1.392(5) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.385(5) . ?
C13 C18 1.385(5) . ?
C13 P1 1.843(4) . ?
C14 C15 1.403(6) . ?
C14 H14 0.93 . ?
C15 C16 1.337(7) . ?
C15 H15 0.93 . ?
C16 C17 1.374(7) . ?
C16 H16 0.93 . ?
C17 C18 1.377(5) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.381(4) . ?
C19 C24 1.392(5) . ?
C19 P2 1.841(3) . ?
C20 C21 1.391(5) . ?
C20 H20 0.93 . ?
C21 C22 1.372(5) . ?
C21 H21 0.93 . ?
C22 C23 1.379(6) . ?
C22 H22 0.93 . ?
C23 C24 1.368(5) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C30 1.386(5) . ?
C25 C26 1.395(5) . ?
C25 P2 1.825(3) . ?
C26 C27 1.390(6) . ?
C26 H26 0.93 . ?
C27 C28 1.367(6) . ?
C27 H27 0.93 . ?
C28 C29 1.372(6) . ?
C28 H28 0.93 . ?
C29 C30 1.375(6) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 C32 1.383(5) . ?
C31 C36 1.386(5) . ?
C31 P2 1.834(3) . ?
C32 C33 1.376(5) . ?
C32 H32 0.93 . ?
C33 C34 1.366(6) . ?
C33 H33 0.93 . ?
C34 C35 1.371(5) . ?
C34 H34 0.93 . ?
C35 C36 1.379(5) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 O2 1.346(4) . ?
C37 C46 1.390(5) . ?
C37 C38 1.411(5) . ?
C38 C39 1.340(5) . ?
C38 H38 0.93 . ?
C39 C40 1.423(5) . ?
C39 H39 0.93 . ?
C40 C41 1.405(6) . ?
C40 C45 1.436(5) . ?
C41 C42 1.341(6) . ?
C41 H41 0.93 . ?
C42 C43 1.389(6) . ?
C42 H42 0.93 . ?
C43 C44 1.366(5) . ?
C43 H43 0.93 . ?
C44 C45 1.418(5) . ?
C44 H44 0.93 . ?
C45 C46 1.435(5) . ?
C46 C47 1.450(5) . ?
C47 N1 1.285(4) . ?
C47 H47 0.93 . ?
C48 N2 1.323(4) . ?
C48 N3 1.353(4) . ?
C48 S1 1.705(4) . ?
C49 O1 1.133(4) . ?
C49 Ru1 1.836(4) . ?
N1 N2 1.383(4) . ?
N2 Ru1 2.211(3) . ?
N3 H1N 1.0379 . ?
N3 H2N 1.1355 . ?
O2 H2O 0.9574 . ?
P1 Ru1 2.3960(9) . ?
P2 Ru1 2.3732(8) . ?
S1 Ru1 2.4050(9) . ?
Cl1 Ru1 2.4287(8) . ?
C-1 Cl-2 1.425(10) . ?
C-1 Cl-3 1.441(10) . ?
C-1 Cl-1 1.469(10) . ?
C-1 H-1A 0.724 . ?
C-1 H-1B 1.0603 . ?
C-1 H-1C 0.9101 . ?
C-1 H-1D 0.9512 . ?

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
C6 C1 C2 117.9(3) . . ?
C6 C1 P1 122.5(3) . . ?
C2 C1 P1 119.2(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 P1 121.4(3) . . ?
C8 C7 P1 121.0(3) . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.6(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 P1 121.9(3) . . ?
C18 C13 P1 120.0(3) . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 118.4(3) . . ?
C20 C19 P2 122.9(2) . . ?
C24 C19 P2 118.7(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 P2 120.3(3) . . ?
C26 C25 P2 120.3(3) . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 P2 122.4(3) . . ?
C36 C31 P2 118.9(3) . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
O2 C37 C46 122.0(3) . . ?
O2 C37 C38 116.6(3) . . ?
C46 C37 C38 121.4(4) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 C45 119.6(4) . . ?
C39 C40 C45 118.1(4) . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 123.4(3) . . ?
C44 C45 C40 117.2(3) . . ?
C46 C45 C40 119.3(3) . . ?
C37 C46 C45 118.8(3) . . ?
C37 C46 C47 120.8(3) . . ?
C45 C46 C47 120.4(3) . . ?
N1 C47 C46 120.4(3) . . ?
N1 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
N2 C48 N3 125.3(3) . . ?
N2 C48 S1 110.9(2) . . ?
N3 C48 S1 123.8(3) . . ?
O1 C49 Ru1 176.6(3) . . ?
C47 N1 N2 117.0(3) . . ?
C48 N2 N1 115.0(3) . . ?
C48 N2 Ru1 100.4(2) . . ?
N1 N2 Ru1 144.5(2) . . ?
C48 N3 H1N 111 . . ?
C48 N3 H2N 120.9 . . ?
H1N N3 H2N 125.2 . . ?
C37 O2 H2O 102.6 . . ?
C1 P1 C7 102.40(15) . . ?
C1 P1 C13 105.38(15) . . ?
C7 P1 C13 102.28(16) . . ?
C1 P1 Ru1 110.39(10) . . ?
C7 P1 Ru1 117.24(11) . . ?
C13 P1 Ru1 117.47(13) . . ?
C25 P2 C31 105.02(16) . . ?
C25 P2 C19 103.83(15) . . ?
C31 P2 C19 99.66(15) . . ?
C25 P2 Ru1 111.03(11) . . ?
C31 P2 Ru1 118.03(11) . . ?
C19 P2 Ru1 117.51(11) . . ?
C48 S1 Ru1 83.04(11) . . ?
C49 Ru1 N2 162.84(12) . . ?
C49 Ru1 P2 90.63(10) . . ?
N2 Ru1 P2 90.19(8) . . ?
C49 Ru1 P1 91.63(10) . . ?
N2 Ru1 P1 88.79(8) . . ?
P2 Ru1 P1 175.52(3) . . ?
C49 Ru1 S1 97.32(10) . . ?
N2 Ru1 S1 65.53(7) . . ?
P2 Ru1 S1 91.38(3) . . ?
P1 Ru1 S1 92.17(3) . . ?
C49 Ru1 Cl1 99.03(10) . . ?
N2 Ru1 Cl1 98.12(7) . . ?
P2 Ru1 Cl1 87.48(3) . . ?
P1 Ru1 Cl1 88.35(3) . . ?
S1 Ru1 Cl1 163.62(3) . . ?
Cl-2 C-1 Cl-1 110.3(15) . . ?
Cl-3 C-1 Cl-1 146(2) . . ?
Cl-3 C-1 H-1A 94.5 . . ?
Cl-1 C-1 H-1A 109.4 . . ?
Cl-3 C-1 H-1B 100.1 . . ?
Cl-1 C-1 H-1B 90.4 . . ?
H-1A C-1 H-1B 117 . . ?
Cl-2 C-1 H-1C 113.1 . . ?
Cl-1 C-1 H-1C 113.2 . . ?
Cl-2 C-1 H-1D 98.2 . . ?
Cl-3 C-1 H-1D 103.5 . . ?
Cl-1 C-1 H-1D 107.1 . . ?
H-1C C-1 H-1D 113.9 . . ?


# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 957349'
