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

#######################################################################
#
#                 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_c:\sir97\luisma\la102\la102m
#TrackingRef 'la102m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Cl3 N3 Ni P2 Ru'
_chemical_formula_weight         766.69

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.8944(9)
_cell_length_b                   9.4708(6)
_cell_length_c                   22.5306(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3250(10)
_cell_angle_gamma                90.00
_cell_volume                     3105.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7057
_cell_measurement_theta_min      4.682
_cell_measurement_theta_max      50.034

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17306
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5470
_reflns_number_gt                4762
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5470
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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 0.838885(14) 0.21690(2) 0.029141(10) 0.01327(8) Uani 1 1 d . . .
Ni1 Ni 0.90145(2) 0.51162(4) 0.240763(16) 0.01886(10) Uani 1 1 d . . .
Cl1 Cl 0.97258(4) 0.29704(7) -0.00840(3) 0.01774(16) Uani 1 1 d . . .
Cl2 Cl 0.90584(5) 0.68630(8) 0.30679(3) 0.02582(17) Uani 1 1 d . . .
Cl3 Cl 0.94092(5) 0.28688(7) 0.25734(3) 0.02617(18) Uani 1 1 d . . .
P1 P 0.73816(5) 0.29164(7) -0.05699(3) 0.01387(16) Uani 1 1 d . . .
P2 P 0.83913(5) 0.41971(7) 0.08358(3) 0.01436(16) Uani 1 1 d . . .
N41 N 0.96179(14) 0.5760(2) 0.17381(10) 0.0159(5) Uani 1 1 d . . .
N42 N 0.77516(14) 0.5238(2) 0.18526(10) 0.0173(5) Uani 1 1 d . . .
N43 N 0.82297(15) 0.6929(2) 0.11486(10) 0.0180(5) Uani 1 1 d . . .
C11 C 0.61999(17) 0.2480(3) -0.05298(12) 0.0159(6) Uani 1 1 d . . .
C12 C 0.58162(19) 0.3206(3) -0.01032(13) 0.0215(7) Uani 1 1 d . . .
H12 H 0.6160 0.3928 0.0136 0.026 Uiso 1 1 calc R . .
C13 C 0.49455(19) 0.2888(3) -0.00244(14) 0.0258(7) Uani 1 1 d . . .
H13 H 0.4690 0.3401 0.0262 0.031 Uiso 1 1 calc R . .
C14 C 0.44449(19) 0.1828(3) -0.03612(14) 0.0270(7) Uani 1 1 d . . .
H14 H 0.3845 0.1608 -0.0307 0.032 Uiso 1 1 calc R . .
C15 C 0.48131(19) 0.1092(3) -0.07741(14) 0.0259(7) Uani 1 1 d . . .
H15 H 0.4469 0.0355 -0.1003 0.031 Uiso 1 1 calc R . .
C16 C 0.56862(18) 0.1413(3) -0.08622(13) 0.0208(6) Uani 1 1 d . . .
H16 H 0.5933 0.0898 -0.1152 0.025 Uiso 1 1 calc R . .
C21 C 0.75265(18) 0.2101(3) -0.12865(12) 0.0156(6) Uani 1 1 d . . .
C22 C 0.82454(18) 0.1163(3) -0.12869(13) 0.0176(6) Uani 1 1 d . . .
H22 H 0.8651 0.0917 -0.0916 0.021 Uiso 1 1 calc R . .
C23 C 0.83693(19) 0.0583(3) -0.18348(13) 0.0212(7) Uani 1 1 d . . .
H23 H 0.8857 -0.0063 -0.1835 0.025 Uiso 1 1 calc R . .
C24 C 0.77888(19) 0.0945(3) -0.23712(13) 0.0222(7) Uani 1 1 d . . .
H24 H 0.7874 0.0545 -0.2742 0.027 Uiso 1 1 calc R . .
C25 C 0.7079(2) 0.1892(3) -0.23743(13) 0.0219(7) Uani 1 1 d . . .
H25 H 0.6684 0.2152 -0.2747 0.026 Uiso 1 1 calc R . .
C26 C 0.69455(19) 0.2458(3) -0.18339(12) 0.0190(6) Uani 1 1 d . . .
H26 H 0.6452 0.3097 -0.1837 0.023 Uiso 1 1 calc R . .
C31 C 0.72850(18) 0.4777(3) -0.08137(12) 0.0144(6) Uani 1 1 d . . .
C32 C 0.64430(18) 0.5443(3) -0.10364(12) 0.0186(6) Uani 1 1 d . . .
H32 H 0.5887 0.4932 -0.1063 0.022 Uiso 1 1 calc R . .
C33 C 0.64127(19) 0.6846(3) -0.12201(13) 0.0229(7) Uani 1 1 d . . .
H33 H 0.5837 0.7292 -0.1366 0.027 Uiso 1 1 calc R . .
C34 C 0.72158(19) 0.7593(3) -0.11916(13) 0.0209(6) Uani 1 1 d . . .
H34 H 0.7194 0.8554 -0.1314 0.025 Uiso 1 1 calc R . .
C35 C 0.80570(19) 0.6931(3) -0.09827(12) 0.0185(6) Uani 1 1 d . . .
H35 H 0.8612 0.7437 -0.0969 0.022 Uiso 1 1 calc R . .
C36 C 0.80888(18) 0.5538(3) -0.07941(12) 0.0163(6) Uani 1 1 d . . .
H36 H 0.8667 0.5096 -0.0649 0.020 Uiso 1 1 calc R . .
C41 C 0.95541(17) 0.4623(3) 0.12723(12) 0.0155(6) Uani 1 1 d . . .
H41A H 0.9826 0.3752 0.1479 0.019 Uiso 1 1 calc R . .
H41B H 0.9936 0.4902 0.0982 0.019 Uiso 1 1 calc R . .
C42 C 0.76478(17) 0.4083(3) 0.13952(12) 0.0164(6) Uani 1 1 d . . .
H42A H 0.7000 0.4064 0.1171 0.020 Uiso 1 1 calc R . .
H42B H 0.7773 0.3174 0.1614 0.020 Uiso 1 1 calc R . .
C43 C 0.80886(18) 0.6034(3) 0.06052(12) 0.0185(6) Uani 1 1 d . . .
H43A H 0.8479 0.6371 0.0329 0.022 Uiso 1 1 calc R . .
H43B H 0.7438 0.6084 0.0386 0.022 Uiso 1 1 calc R . .
C44 C 0.91788(18) 0.7091(3) 0.14450(13) 0.0186(6) Uani 1 1 d . . .
H44A H 0.9226 0.7832 0.1760 0.022 Uiso 1 1 calc R . .
H44B H 0.9527 0.7418 0.1143 0.022 Uiso 1 1 calc R . .
C45 C 1.05991(18) 0.6058(3) 0.20059(13) 0.0230(7) Uani 1 1 d . . .
H45A H 1.0892 0.5207 0.2206 0.035 Uiso 1 1 calc R . .
H45B H 1.0642 0.6821 0.2305 0.035 Uiso 1 1 calc R . .
H45C H 1.0911 0.6345 0.1684 0.035 Uiso 1 1 calc R . .
C46 C 0.70599(19) 0.5068(3) 0.22310(14) 0.0243(7) Uani 1 1 d . . .
H46A H 0.7140 0.5817 0.2538 0.036 Uiso 1 1 calc R . .
H46B H 0.7140 0.4146 0.2433 0.036 Uiso 1 1 calc R . .
H46C H 0.6442 0.5129 0.1973 0.036 Uiso 1 1 calc R . .
C47 C 0.76065(19) 0.6637(3) 0.15390(13) 0.0198(6) Uani 1 1 d . . .
H47A H 0.6970 0.6676 0.1295 0.024 Uiso 1 1 calc R . .
H47B H 0.7670 0.7389 0.1850 0.024 Uiso 1 1 calc R . .
C51 C 0.9155(2) 0.0374(3) 0.07960(13) 0.0221(7) Uani 1 1 d . . .
H51 H 0.9805 0.0361 0.0924 0.027 Uiso 1 1 calc R . .
C52 C 0.85399(19) 0.0901(3) 0.11335(13) 0.0211(7) Uani 1 1 d . . .
H52 H 0.8702 0.1289 0.1531 0.025 Uiso 1 1 calc R . .
C53 C 0.76289(19) 0.0755(3) 0.07781(13) 0.0213(7) Uani 1 1 d . . .
H53 H 0.7076 0.1039 0.0890 0.026 Uiso 1 1 calc R . .
C54 C 0.7709(2) 0.0100(3) 0.02222(13) 0.0213(7) Uani 1 1 d . . .
H54 H 0.7213 -0.0138 -0.0103 0.026 Uiso 1 1 calc R . .
C55 C 0.8647(2) -0.0137(3) 0.02341(14) 0.0234(7) Uani 1 1 d . . .
H55 H 0.8893 -0.0562 -0.0078 0.028 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01618(13) 0.01119(13) 0.01318(13) 0.00027(9) 0.00478(9) 0.00035(8)
Ni1 0.0227(2) 0.0190(2) 0.0149(2) 0.00096(16) 0.00402(16) -0.00038(15)
Cl1 0.0171(3) 0.0182(4) 0.0194(4) 0.0003(3) 0.0072(3) -0.0001(3)
Cl2 0.0303(4) 0.0258(4) 0.0203(4) -0.0052(3) 0.0030(3) 0.0012(3)
Cl3 0.0329(4) 0.0198(4) 0.0235(4) 0.0045(3) 0.0009(3) -0.0006(3)
P1 0.0154(4) 0.0137(4) 0.0133(4) -0.0008(3) 0.0047(3) -0.0008(3)
P2 0.0180(4) 0.0128(4) 0.0129(4) -0.0001(3) 0.0048(3) 0.0005(3)
N41 0.0192(12) 0.0133(12) 0.0145(13) 0.0002(10) 0.0022(10) -0.0020(9)
N42 0.0183(12) 0.0197(13) 0.0147(13) -0.0020(10) 0.0057(10) 0.0012(10)
N43 0.0276(13) 0.0130(13) 0.0131(13) -0.0019(10) 0.0040(10) 0.0023(10)
C11 0.0158(14) 0.0170(15) 0.0150(15) 0.0040(12) 0.0035(12) -0.0004(11)
C12 0.0230(15) 0.0213(16) 0.0200(16) -0.0014(13) 0.0039(13) -0.0012(12)
C13 0.0239(16) 0.0303(19) 0.0271(18) -0.0001(14) 0.0142(14) 0.0033(13)
C14 0.0173(15) 0.0350(19) 0.0303(18) 0.0107(15) 0.0085(14) -0.0012(13)
C15 0.0208(15) 0.0270(18) 0.0279(18) 0.0011(14) 0.0007(13) -0.0067(13)
C16 0.0247(15) 0.0191(16) 0.0195(16) -0.0003(13) 0.0064(13) -0.0025(12)
C21 0.0201(14) 0.0142(15) 0.0138(15) -0.0017(12) 0.0064(12) -0.0067(11)
C22 0.0227(15) 0.0138(15) 0.0167(15) -0.0016(12) 0.0049(12) -0.0029(11)
C23 0.0241(15) 0.0175(16) 0.0243(17) -0.0022(13) 0.0102(13) 0.0001(12)
C24 0.0321(16) 0.0204(16) 0.0173(16) -0.0044(13) 0.0123(13) -0.0061(13)
C25 0.0297(16) 0.0208(17) 0.0145(16) 0.0002(13) 0.0030(13) -0.0041(12)
C26 0.0232(15) 0.0152(15) 0.0196(16) -0.0005(12) 0.0070(13) -0.0010(12)
C31 0.0233(14) 0.0131(14) 0.0072(14) -0.0023(11) 0.0037(11) 0.0004(11)
C32 0.0187(14) 0.0202(16) 0.0175(16) -0.0016(13) 0.0055(12) -0.0008(11)
C33 0.0256(16) 0.0226(17) 0.0213(17) 0.0027(13) 0.0066(13) 0.0080(12)
C34 0.0333(17) 0.0142(15) 0.0167(16) 0.0007(12) 0.0083(13) 0.0029(12)
C35 0.0229(15) 0.0216(16) 0.0115(15) -0.0026(12) 0.0048(12) -0.0040(12)
C36 0.0168(14) 0.0219(16) 0.0105(14) -0.0002(12) 0.0038(11) 0.0015(11)
C41 0.0210(14) 0.0119(14) 0.0144(15) -0.0011(12) 0.0055(12) -0.0002(11)
C42 0.0164(13) 0.0189(16) 0.0138(15) -0.0025(12) 0.0031(11) 0.0008(11)
C43 0.0236(15) 0.0173(16) 0.0153(15) -0.0020(12) 0.0059(12) 0.0020(12)
C44 0.0297(16) 0.0104(14) 0.0163(15) 0.0010(12) 0.0063(13) 0.0000(12)
C45 0.0220(15) 0.0224(17) 0.0245(17) -0.0029(13) 0.0044(13) -0.0054(12)
C46 0.0247(15) 0.0293(18) 0.0222(17) -0.0050(14) 0.0122(13) -0.0001(13)
C47 0.0247(15) 0.0171(15) 0.0174(16) -0.0036(13) 0.0040(12) 0.0052(12)
C51 0.0236(15) 0.0158(15) 0.0269(18) 0.0101(13) 0.0051(13) 0.0053(12)
C52 0.0354(17) 0.0138(15) 0.0146(15) 0.0053(12) 0.0066(13) -0.0009(12)
C53 0.0239(15) 0.0125(15) 0.0304(18) 0.0080(13) 0.0122(13) 0.0006(12)
C54 0.0303(16) 0.0109(15) 0.0199(16) 0.0034(12) -0.0010(13) -0.0068(12)
C55 0.0404(18) 0.0101(15) 0.0244(17) 0.0041(13) 0.0171(14) 0.0057(12)

_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 C53 2.192(3) . ?
Ru1 C54 2.196(3) . ?
Ru1 C52 2.216(3) . ?
Ru1 C51 2.221(3) . ?
Ru1 C55 2.226(3) . ?
Ru1 P2 2.2786(7) . ?
Ru1 P1 2.2967(7) . ?
Ru1 Cl1 2.4446(7) . ?
Ni1 N41 2.008(2) . ?
Ni1 N42 2.028(2) . ?
Ni1 Cl2 2.2164(8) . ?
Ni1 Cl3 2.2185(8) . ?
P1 C11 1.829(3) . ?
P1 C31 1.843(3) . ?
P1 C21 1.843(3) . ?
P2 C43 1.844(3) . ?
P2 C41 1.844(3) . ?
P2 C42 1.850(3) . ?
N41 C45 1.484(3) . ?
N41 C41 1.493(3) . ?
N41 C44 1.506(3) . ?
N42 C46 1.480(3) . ?
N42 C42 1.488(3) . ?
N42 C47 1.495(3) . ?
N43 C47 1.435(3) . ?
N43 C44 1.437(3) . ?
N43 C43 1.466(3) . ?
C11 C16 1.386(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.399(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.390(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 C52 1.401(4) . ?
C51 C55 1.414(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.427(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.426(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.409(4) . ?
C54 H54 0.9500 . ?
C55 H55 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
C53 Ru1 C54 37.91(11) . . ?
C53 Ru1 C52 37.78(10) . . ?
C54 Ru1 C52 62.50(11) . . ?
C53 Ru1 C51 62.60(10) . . ?
C54 Ru1 C51 62.07(11) . . ?
C52 Ru1 C51 36.82(10) . . ?
C53 Ru1 C55 62.85(10) . . ?
C54 Ru1 C55 37.14(11) . . ?
C52 Ru1 C55 62.02(11) . . ?
C51 Ru1 C55 37.09(10) . . ?
C53 Ru1 P2 100.80(8) . . ?
C54 Ru1 P2 137.59(8) . . ?
C52 Ru1 P2 90.44(8) . . ?
C51 Ru1 P2 115.36(8) . . ?
C55 Ru1 P2 151.38(8) . . ?
C53 Ru1 P1 107.27(8) . . ?
C54 Ru1 P1 90.40(8) . . ?
C52 Ru1 P1 144.99(7) . . ?
C51 Ru1 P1 147.15(8) . . ?
C55 Ru1 P1 110.07(8) . . ?
P2 Ru1 P1 96.93(3) . . ?
C53 Ru1 Cl1 155.28(7) . . ?
C54 Ru1 Cl1 130.51(8) . . ?
C52 Ru1 Cl1 121.55(7) . . ?
C51 Ru1 Cl1 92.73(8) . . ?
C55 Ru1 Cl1 96.96(8) . . ?
P2 Ru1 Cl1 90.96(2) . . ?
P1 Ru1 Cl1 92.60(2) . . ?
N41 Ni1 N42 91.40(9) . . ?
N41 Ni1 Cl2 108.89(7) . . ?
N42 Ni1 Cl2 105.19(7) . . ?
N41 Ni1 Cl3 105.82(7) . . ?
N42 Ni1 Cl3 109.64(7) . . ?
Cl2 Ni1 Cl3 129.37(3) . . ?
C11 P1 C31 102.48(12) . . ?
C11 P1 C21 104.03(12) . . ?
C31 P1 C21 98.96(12) . . ?
C11 P1 Ru1 110.53(9) . . ?
C31 P1 Ru1 122.82(9) . . ?
C21 P1 Ru1 115.69(9) . . ?
C43 P2 C41 95.13(12) . . ?
C43 P2 C42 95.80(12) . . ?
C41 P2 C42 106.26(12) . . ?
C43 P2 Ru1 132.18(9) . . ?
C41 P2 Ru1 111.39(9) . . ?
C42 P2 Ru1 112.66(9) . . ?
C45 N41 C41 109.4(2) . . ?
C45 N41 C44 108.5(2) . . ?
C41 N41 C44 109.8(2) . . ?
C45 N41 Ni1 108.18(17) . . ?
C41 N41 Ni1 109.72(16) . . ?
C44 N41 Ni1 111.18(16) . . ?
C46 N42 C42 109.7(2) . . ?
C46 N42 C47 108.7(2) . . ?
C42 N42 C47 109.9(2) . . ?
C46 N42 Ni1 107.86(17) . . ?
C42 N42 Ni1 109.32(16) . . ?
C47 N42 Ni1 111.31(16) . . ?
C47 N43 C44 115.9(2) . . ?
C47 N43 C43 113.8(2) . . ?
C44 N43 C43 113.6(2) . . ?
C16 C11 C12 118.0(2) . . ?
C16 C11 P1 124.3(2) . . ?
C12 C11 P1 117.5(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 P1 120.6(2) . . ?
C22 C21 P1 120.1(2) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 118.6(3) . . ?
C36 C31 P1 118.3(2) . . ?
C32 C31 P1 123.1(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N41 C41 P2 116.37(17) . . ?
N41 C41 H41A 108.2 . . ?
P2 C41 H41A 108.2 . . ?
N41 C41 H41B 108.2 . . ?
P2 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
N42 C42 P2 116.12(18) . . ?
N42 C42 H42A 108.3 . . ?
P2 C42 H42A 108.3 . . ?
N42 C42 H42B 108.3 . . ?
P2 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
N43 C43 P2 109.08(18) . . ?
N43 C43 H43A 109.9 . . ?
P2 C43 H43A 109.9 . . ?
N43 C43 H43B 109.9 . . ?
P2 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N43 C44 N41 114.0(2) . . ?
N43 C44 H44A 108.8 . . ?
N41 C44 H44A 108.8 . . ?
N43 C44 H44B 108.8 . . ?
N41 C44 H44B 108.8 . . ?
H44A C44 H44B 107.6 . . ?
N41 C45 H45A 109.5 . . ?
N41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N42 C46 H46A 109.5 . . ?
N42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N43 C47 N42 114.4(2) . . ?
N43 C47 H47A 108.7 . . ?
N42 C47 H47A 108.7 . . ?
N43 C47 H47B 108.7 . . ?
N42 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C52 C51 C55 108.7(2) . . ?
C52 C51 Ru1 71.41(15) . . ?
C55 C51 Ru1 71.66(16) . . ?
C52 C51 H51 125.6 . . ?
C55 C51 H51 125.6 . . ?
Ru1 C51 H51 122.9 . . ?
C51 C52 C53 108.3(3) . . ?
C51 C52 Ru1 71.77(16) . . ?
C53 C52 Ru1 70.22(15) . . ?
C51 C52 H52 125.9 . . ?
C53 C52 H52 125.9 . . ?
Ru1 C52 H52 123.8 . . ?
C54 C53 C52 106.7(3) . . ?
C54 C53 Ru1 71.17(16) . . ?
C52 C53 Ru1 72.00(15) . . ?
C54 C53 H53 126.7 . . ?
C52 C53 H53 126.7 . . ?
Ru1 C53 H53 121.9 . . ?
C55 C54 C53 108.8(3) . . ?
C55 C54 Ru1 72.59(16) . . ?
C53 C54 Ru1 70.92(15) . . ?
C55 C54 H54 125.6 . . ?
C53 C54 H54 125.6 . . ?
Ru1 C54 H54 122.5 . . ?
C54 C55 C51 107.5(3) . . ?
C54 C55 Ru1 70.27(15) . . ?
C51 C55 Ru1 71.26(16) . . ?
C54 C55 H55 126.2 . . ?
C51 C55 H55 126.2 . . ?
Ru1 C55 H55 123.9 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.081

# Attachment 'smime.p7s'

_database_code_depnum_ccdc_archive 'CCDC 929129'
#######################################################################
#
#                 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_la101_ss
#TrackingRef 'la101_ss.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Cl3 N3 P2 Ru Zn'
_chemical_formula_weight         773.35

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'
Zn Zn 0.2839 1.4301 '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   P21/n

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

_cell_length_a                   14.847(4)
_cell_length_b                   9.499(2)
_cell_length_c                   22.587(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.151(6)
_cell_angle_gamma                90.00
_cell_volume                     3114.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1133
_cell_measurement_theta_min      4.668
_cell_measurement_theta_max      43.593

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16665
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.11
_reflns_number_total             5506
_reflns_number_gt                4085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5506
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.83919(3) 0.28247(5) 0.02875(2) 0.01231(14) Uani 1 1 d . . .
Zn1 Zn 0.89790(5) -0.01252(7) 0.24018(3) 0.01652(19) Uani 1 1 d . . .
Cl1 Cl 0.97338(10) 0.20195(15) -0.00883(7) 0.0170(3) Uani 1 1 d . . .
Cl2 Cl 0.93948(11) 0.20789(16) 0.26109(7) 0.0244(4) Uani 1 1 d . . .
Cl3 Cl 0.90495(11) -0.17200(16) 0.31203(7) 0.0229(4) Uani 1 1 d . . .
P1 P 0.73800(10) 0.21025(16) -0.05719(7) 0.0138(3) Uani 1 1 d . . .
P2 P 0.83680(10) 0.08008(16) 0.08230(7) 0.0137(4) Uani 1 1 d . . .
N1 N 0.7681(3) -0.0208(5) 0.1832(2) 0.0169(12) Uani 1 1 d . . .
N2 N 0.9592(3) -0.0807(5) 0.1712(2) 0.0149(11) Uani 1 1 d . . .
N3 N 0.8169(3) -0.1896(5) 0.1129(2) 0.0151(11) Uani 1 1 d . . .
C11 C 0.6201(4) 0.2518(6) -0.0518(3) 0.0152(14) Uani 1 1 d . . .
C12 C 0.5671(4) 0.3589(7) -0.0841(3) 0.0217(15) Uani 1 1 d . . .
H12 H 0.5903 0.4116 -0.1134 0.026 Uiso 1 1 calc R . .
C13 C 0.4809(4) 0.3884(7) -0.0735(3) 0.0247(16) Uani 1 1 d . . .
H13 H 0.4460 0.4633 -0.0949 0.030 Uiso 1 1 calc R . .
C14 C 0.4449(4) 0.3128(7) -0.0332(3) 0.0239(16) Uani 1 1 d . . .
H14 H 0.3847 0.3332 -0.0276 0.029 Uiso 1 1 calc R . .
C15 C 0.4953(4) 0.2061(7) -0.0003(3) 0.0243(15) Uani 1 1 d . . .
H15 H 0.4707 0.1542 0.0286 0.029 Uiso 1 1 calc R . .
C16 C 0.5818(4) 0.1761(6) -0.0098(3) 0.0211(15) Uani 1 1 d . . .
H16 H 0.6165 0.1023 0.0125 0.025 Uiso 1 1 calc R . .
C21 C 0.7506(4) 0.2940(6) -0.1285(3) 0.0145(13) Uani 1 1 d . . .
C22 C 0.6924(4) 0.2614(6) -0.1828(3) 0.0202(15) Uani 1 1 d . . .
H22 H 0.6432 0.1974 -0.1832 0.024 Uiso 1 1 calc R . .
C23 C 0.7039(4) 0.3185(6) -0.2354(3) 0.0213(15) Uani 1 1 d . . .
H23 H 0.6628 0.2942 -0.2722 0.026 Uiso 1 1 calc R . .
C24 C 0.7755(4) 0.4129(6) -0.2366(3) 0.0215(15) Uani 1 1 d . . .
H24 H 0.7829 0.4528 -0.2738 0.026 Uiso 1 1 calc R . .
C25 C 0.8362(4) 0.4482(6) -0.1827(3) 0.0192(15) Uani 1 1 d . . .
H25 H 0.8853 0.5124 -0.1827 0.023 Uiso 1 1 calc R . .
C26 C 0.8231(4) 0.3868(6) -0.1283(3) 0.0176(14) Uani 1 1 d . . .
H26 H 0.8642 0.4090 -0.0913 0.021 Uiso 1 1 calc R . .
C31 C 0.7276(4) 0.0263(6) -0.0825(3) 0.0154(14) Uani 1 1 d . . .
C32 C 0.8085(4) -0.0509(6) -0.0802(3) 0.0182(14) Uani 1 1 d . . .
H32 H 0.8665 -0.0075 -0.0655 0.022 Uiso 1 1 calc R . .
C33 C 0.8049(4) -0.1910(6) -0.0994(3) 0.0179(14) Uani 1 1 d . . .
H33 H 0.8602 -0.2428 -0.0974 0.021 Uiso 1 1 calc R . .
C34 C 0.7208(4) -0.2536(6) -0.1211(3) 0.0207(15) Uani 1 1 d . . .
H34 H 0.7182 -0.3489 -0.1341 0.025 Uiso 1 1 calc R . .
C35 C 0.6404(4) -0.1789(7) -0.1242(3) 0.0235(16) Uani 1 1 d . . .
H35 H 0.5825 -0.2225 -0.1391 0.028 Uiso 1 1 calc R . .
C36 C 0.6444(4) -0.0403(6) -0.1054(3) 0.0174(14) Uani 1 1 d . . .
H36 H 0.5887 0.0109 -0.1082 0.021 Uiso 1 1 calc R . .
C41 C 0.9535(4) 0.0338(6) 0.1255(3) 0.0167(14) Uani 1 1 d . . .
H41A H 0.9914 0.0061 0.0962 0.020 Uiso 1 1 calc R . .
H41B H 0.9817 0.1195 0.1466 0.020 Uiso 1 1 calc R . .
C42 C 0.8041(4) -0.1023(6) 0.0588(3) 0.0186(14) Uani 1 1 d . . .
H42A H 0.7390 -0.1055 0.0369 0.022 Uiso 1 1 calc R . .
H42B H 0.8431 -0.1374 0.0314 0.022 Uiso 1 1 calc R . .
C43 C 0.7617(4) 0.0945(6) 0.1375(3) 0.0140(13) Uani 1 1 d . . .
H43A H 0.7759 0.1846 0.1596 0.017 Uiso 1 1 calc R . .
H43B H 0.6971 0.0999 0.1148 0.017 Uiso 1 1 calc R . .
C44 C 0.6967(4) -0.0019(7) 0.2193(3) 0.0227(15) Uani 1 1 d . . .
H44A H 0.7056 0.0891 0.2402 0.034 Uiso 1 1 calc R . .
H44B H 0.7017 -0.0777 0.2493 0.034 Uiso 1 1 calc R . .
H44C H 0.6356 -0.0046 0.1925 0.034 Uiso 1 1 calc R . .
C45 C 1.0567(4) -0.1156(7) 0.1960(3) 0.0231(15) Uani 1 1 d . . .
H45A H 1.0865 -0.1428 0.1629 0.035 Uiso 1 1 calc R . .
H45B H 1.0603 -0.1940 0.2247 0.035 Uiso 1 1 calc R . .
H45C H 1.0882 -0.0333 0.2170 0.035 Uiso 1 1 calc R . .
C46 C 0.9108(4) -0.2104(6) 0.1419(3) 0.0187(14) Uani 1 1 d . . .
H46A H 0.9446 -0.2459 0.1116 0.022 Uiso 1 1 calc R . .
H46B H 0.9138 -0.2841 0.1733 0.022 Uiso 1 1 calc R . .
C47 C 0.7532(4) -0.1600(6) 0.1516(3) 0.0198(15) Uani 1 1 d . . .
H47A H 0.7586 -0.2352 0.1825 0.024 Uiso 1 1 calc R . .
H47B H 0.6897 -0.1629 0.1269 0.024 Uiso 1 1 calc R . .
C51 C 0.8663(4) 0.5104(6) 0.0234(3) 0.0223(15) Uani 1 1 d . . .
H51 H 0.8911 0.5518 -0.0080 0.027 Uiso 1 1 calc R . .
C52 C 0.7722(4) 0.4886(6) 0.0232(3) 0.0229(15) Uani 1 1 d . . .
H52 H 0.7222 0.5145 -0.0086 0.027 Uiso 1 1 calc R . .
C53 C 0.7643(4) 0.4226(6) 0.0774(3) 0.0195(15) Uani 1 1 d . . .
H53 H 0.7088 0.3930 0.0882 0.023 Uiso 1 1 calc R . .
C54 C 0.8547(4) 0.4081(6) 0.1131(3) 0.0200(15) Uani 1 1 d . . .
H54 H 0.8704 0.3706 0.1529 0.024 Uiso 1 1 calc R . .
C55 C 0.9164(4) 0.4586(6) 0.0794(3) 0.0207(15) Uani 1 1 d . . .
H55 H 0.9816 0.4584 0.0921 0.025 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0151(3) 0.0085(3) 0.0146(3) -0.0004(2) 0.0059(2) -0.0004(2)
Zn1 0.0210(4) 0.0139(4) 0.0152(4) -0.0012(3) 0.0049(3) 0.0006(3)
Cl1 0.0168(8) 0.0155(8) 0.0206(9) -0.0008(6) 0.0079(6) -0.0002(6)
Cl2 0.0293(9) 0.0159(8) 0.0267(9) -0.0048(7) 0.0028(7) 0.0006(7)
Cl3 0.0289(9) 0.0193(9) 0.0210(9) 0.0048(7) 0.0066(7) 0.0003(7)
P1 0.0140(8) 0.0127(8) 0.0156(9) 0.0007(7) 0.0051(7) -0.0004(7)
P2 0.0183(9) 0.0100(8) 0.0142(9) 0.0000(7) 0.0066(7) -0.0008(7)
N1 0.019(3) 0.020(3) 0.014(3) 0.003(2) 0.009(2) 0.000(2)
N2 0.019(3) 0.012(3) 0.014(3) -0.001(2) 0.003(2) 0.003(2)
N3 0.021(3) 0.006(3) 0.019(3) 0.000(2) 0.007(2) -0.002(2)
C11 0.018(3) 0.013(3) 0.015(3) -0.002(2) 0.003(3) -0.002(3)
C12 0.025(4) 0.021(4) 0.021(4) -0.007(3) 0.011(3) -0.004(3)
C13 0.026(4) 0.020(4) 0.029(4) -0.002(3) 0.009(3) 0.006(3)
C14 0.016(4) 0.029(4) 0.028(4) -0.008(3) 0.006(3) 0.006(3)
C15 0.029(4) 0.027(4) 0.020(4) -0.003(3) 0.013(3) -0.006(3)
C16 0.020(4) 0.019(4) 0.027(4) -0.002(3) 0.011(3) 0.004(3)
C21 0.019(3) 0.010(3) 0.017(3) 0.001(3) 0.010(3) 0.002(3)
C22 0.021(4) 0.012(3) 0.031(4) -0.003(3) 0.013(3) 0.001(3)
C23 0.023(4) 0.025(4) 0.015(4) 0.000(3) 0.003(3) 0.008(3)
C24 0.029(4) 0.020(4) 0.019(4) 0.005(3) 0.014(3) 0.006(3)
C25 0.031(4) 0.014(3) 0.019(4) 0.006(3) 0.019(3) -0.002(3)
C26 0.018(3) 0.018(4) 0.018(4) 0.000(3) 0.006(3) 0.005(3)
C31 0.020(3) 0.017(3) 0.010(3) 0.000(3) 0.007(3) 0.000(3)
C32 0.023(4) 0.023(4) 0.010(3) 0.004(3) 0.008(3) 0.004(3)
C33 0.020(4) 0.014(3) 0.023(4) 0.001(3) 0.013(3) 0.007(3)
C34 0.032(4) 0.008(3) 0.026(4) -0.002(3) 0.012(3) -0.003(3)
C35 0.026(4) 0.026(4) 0.023(4) -0.004(3) 0.014(3) -0.012(3)
C36 0.014(3) 0.022(4) 0.017(4) -0.004(3) 0.006(3) -0.001(3)
C41 0.024(4) 0.006(3) 0.020(4) 0.000(3) 0.007(3) -0.002(3)
C42 0.025(4) 0.014(3) 0.017(4) 0.003(3) 0.004(3) 0.000(3)
C43 0.016(3) 0.012(3) 0.015(3) 0.003(3) 0.007(3) 0.000(3)
C44 0.023(4) 0.025(4) 0.022(4) 0.000(3) 0.009(3) -0.001(3)
C45 0.021(4) 0.021(4) 0.027(4) 0.001(3) 0.004(3) 0.004(3)
C46 0.033(4) 0.006(3) 0.018(4) 0.000(3) 0.008(3) 0.001(3)
C47 0.026(4) 0.013(3) 0.017(4) 0.004(3) -0.002(3) -0.008(3)
C51 0.036(4) 0.016(3) 0.018(4) -0.006(3) 0.011(3) -0.002(3)
C52 0.030(4) 0.014(3) 0.025(4) -0.008(3) 0.006(3) 0.007(3)
C53 0.024(4) 0.009(3) 0.029(4) -0.009(3) 0.014(3) -0.003(3)
C54 0.040(4) 0.005(3) 0.014(4) -0.006(3) 0.004(3) 0.001(3)
C55 0.028(4) 0.010(3) 0.025(4) -0.007(3) 0.007(3) -0.006(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C53 2.175(6) . ?
Ru1 C52 2.188(6) . ?
Ru1 C55 2.207(6) . ?
Ru1 C51 2.210(6) . ?
Ru1 C54 2.219(6) . ?
Ru1 P2 2.2756(17) . ?
Ru1 P1 2.2951(17) . ?
Ru1 Cl1 2.4466(15) . ?
Zn1 N2 2.067(5) . ?
Zn1 N1 2.082(5) . ?
Zn1 Cl2 2.2058(18) . ?
Zn1 Cl3 2.2064(17) . ?
P1 C11 1.823(6) . ?
P1 C31 1.835(6) . ?
P1 C21 1.841(6) . ?
P2 C43 1.845(5) . ?
P2 C42 1.846(6) . ?
P2 C41 1.854(6) . ?
N1 C44 1.478(7) . ?
N1 C43 1.494(7) . ?
N1 C47 1.496(7) . ?
N2 C45 1.476(7) . ?
N2 C41 1.489(7) . ?
N2 C46 1.507(7) . ?
N3 C46 1.425(7) . ?
N3 C47 1.443(7) . ?
N3 C42 1.456(7) . ?
C11 C12 1.395(8) . ?
C11 C16 1.402(8) . ?
C12 C13 1.379(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.354(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.377(8) . ?
C21 C26 1.391(8) . ?
C22 C23 1.351(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.387(8) . ?
C31 C32 1.398(8) . ?
C32 C33 1.398(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 C52 1.411(9) . ?
C51 C55 1.415(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.403(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.420(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(8) . ?
C54 H54 0.9500 . ?
C55 H55 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
C53 Ru1 C52 37.5(2) . . ?
C53 Ru1 C55 62.5(2) . . ?
C52 Ru1 C55 62.1(2) . . ?
C53 Ru1 C51 63.0(2) . . ?
C52 Ru1 C51 37.4(2) . . ?
C55 Ru1 C51 37.4(2) . . ?
C53 Ru1 C54 37.7(2) . . ?
C52 Ru1 C54 62.1(2) . . ?
C55 Ru1 C54 36.7(2) . . ?
C51 Ru1 C54 62.2(2) . . ?
C53 Ru1 P2 100.45(17) . . ?
C52 Ru1 P2 136.79(17) . . ?
C55 Ru1 P2 115.42(17) . . ?
C51 Ru1 P2 151.66(17) . . ?
C54 Ru1 P2 90.48(16) . . ?
C53 Ru1 P1 107.29(17) . . ?
C52 Ru1 P1 90.58(18) . . ?
C55 Ru1 P1 147.27(17) . . ?
C51 Ru1 P1 109.92(17) . . ?
C54 Ru1 P1 144.92(17) . . ?
P2 Ru1 P1 96.68(6) . . ?
C53 Ru1 Cl1 155.07(16) . . ?
C52 Ru1 Cl1 130.81(17) . . ?
C55 Ru1 Cl1 92.60(17) . . ?
C51 Ru1 Cl1 96.70(17) . . ?
C54 Ru1 Cl1 121.39(17) . . ?
P2 Ru1 Cl1 91.44(5) . . ?
P1 Ru1 Cl1 92.81(6) . . ?
N2 Zn1 N1 91.10(18) . . ?
N2 Zn1 Cl2 108.13(14) . . ?
N1 Zn1 Cl2 110.46(14) . . ?
N2 Zn1 Cl3 112.26(14) . . ?
N1 Zn1 Cl3 108.86(14) . . ?
Cl2 Zn1 Cl3 121.76(7) . . ?
C11 P1 C31 102.0(3) . . ?
C11 P1 C21 103.9(3) . . ?
C31 P1 C21 99.0(3) . . ?
C11 P1 Ru1 110.22(19) . . ?
C31 P1 Ru1 123.0(2) . . ?
C21 P1 Ru1 116.2(2) . . ?
C43 P2 C42 96.0(3) . . ?
C43 P2 C41 107.0(3) . . ?
C42 P2 C41 95.1(3) . . ?
C43 P2 Ru1 112.07(19) . . ?
C42 P2 Ru1 132.3(2) . . ?
C41 P2 Ru1 111.28(19) . . ?
C44 N1 C43 110.1(4) . . ?
C44 N1 C47 108.6(5) . . ?
C43 N1 C47 109.8(4) . . ?
C44 N1 Zn1 109.4(4) . . ?
C43 N1 Zn1 108.4(3) . . ?
C47 N1 Zn1 110.7(4) . . ?
C45 N2 C41 109.6(4) . . ?
C45 N2 C46 108.8(4) . . ?
C41 N2 C46 109.9(4) . . ?
C45 N2 Zn1 109.7(4) . . ?
C41 N2 Zn1 108.9(3) . . ?
C46 N2 Zn1 110.0(3) . . ?
C46 N3 C47 116.8(5) . . ?
C46 N3 C42 114.0(5) . . ?
C47 N3 C42 114.3(5) . . ?
C12 C11 C16 117.6(5) . . ?
C12 C11 P1 124.6(5) . . ?
C16 C11 P1 117.7(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 121.6(6) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C21 C26 119.0(5) . . ?
C22 C21 P1 121.4(5) . . ?
C26 C21 P1 119.5(5) . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 120.5(6) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C36 C31 C32 117.8(6) . . ?
C36 C31 P1 124.0(5) . . ?
C32 C31 P1 118.2(5) . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.8(6) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
N2 C41 P2 116.7(4) . . ?
N2 C41 H41A 108.1 . . ?
P2 C41 H41A 108.1 . . ?
N2 C41 H41B 108.1 . . ?
P2 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
N3 C42 P2 108.3(4) . . ?
N3 C42 H42A 110.0 . . ?
P2 C42 H42A 110.0 . . ?
N3 C42 H42B 110.0 . . ?
P2 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
N1 C43 P2 116.9(4) . . ?
N1 C43 H43A 108.1 . . ?
P2 C43 H43A 108.1 . . ?
N1 C43 H43B 108.1 . . ?
P2 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 N2 114.7(5) . . ?
N3 C46 H46A 108.6 . . ?
N2 C46 H46A 108.6 . . ?
N3 C46 H46B 108.6 . . ?
N2 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
N3 C47 N1 114.2(5) . . ?
N3 C47 H47A 108.7 . . ?
N1 C47 H47A 108.7 . . ?
N3 C47 H47B 108.7 . . ?
N1 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C52 C51 C55 106.6(6) . . ?
C52 C51 Ru1 70.4(3) . . ?
C55 C51 Ru1 71.2(4) . . ?
C52 C51 H51 126.7 . . ?
C55 C51 H51 126.7 . . ?
Ru1 C51 H51 123.3 . . ?
C53 C52 C51 109.1(6) . . ?
C53 C52 Ru1 70.7(3) . . ?
C51 C52 Ru1 72.1(3) . . ?
C53 C52 H52 125.5 . . ?
C51 C52 H52 125.5 . . ?
Ru1 C52 H52 123.3 . . ?
C52 C53 C54 107.3(5) . . ?
C52 C53 Ru1 71.8(3) . . ?
C54 C53 Ru1 72.8(3) . . ?
C52 C53 H53 126.4 . . ?
C54 C53 H53 126.4 . . ?
Ru1 C53 H53 120.8 . . ?
C55 C54 C53 107.9(6) . . ?
C55 C54 Ru1 71.2(3) . . ?
C53 C54 Ru1 69.5(3) . . ?
C55 C54 H54 126.0 . . ?
C53 C54 H54 126.0 . . ?
Ru1 C54 H54 124.9 . . ?
C54 C55 C51 109.1(6) . . ?
C54 C55 Ru1 72.1(3) . . ?
C51 C55 Ru1 71.4(4) . . ?
C54 C55 H55 125.5 . . ?
C51 C55 H55 125.5 . . ?
Ru1 C55 H55 122.6 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 929128'