# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Hiroyuki Matsuzaka'
_publ_contact_author_address     
;
Department of Chemistry
Osaka Prefecture University
Graduate School of Science
Sakai
Osaka
599-8531
JAPAN
;

_publ_contact_author_email       MATUZAKA@C.S.OSAKAFU-U.AC.JP

_publ_section_title              
;
Synthesis of Ru-Pt and Ru-Pd mixed-metal imido
clusters from a diruthenium imido-methylene scaffold
[(Cp*Ru)2(mu2-NPh)(mu2-CH2)]
;
loop_
_publ_author_name
'Hiroyuki Matsuzaka'
'Ken Kamikawa'
'Hidenobu Morita'
'Shin Takemoto'

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 292722'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
Synthesis of Ru-Pt and Ru-Pd mixed-metal imido clusters from
a diruthenium imido-methylene scaffold ((Cp*Ru)2(m2-NPh)(m2-CH2))
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H56 F3 N O3 P2 Pt Ru2 S'
_chemical_formula_weight         1075.03

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
Pt Pt -1.7033 8.3905 '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                   15.0174(7)
_cell_length_b                   13.6700(5)
_cell_length_c                   19.3130(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.840(2)
_cell_angle_gamma                90.00
_cell_volume                     3964.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prisms
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1753
_exptl_absorpt_correction_T_max  0.2143
_exptl_absorpt_process_details   ABSCOR

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37335
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9081
_reflns_number_gt                7962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU PROCESS AUTO'
_computing_cell_refinement       'RIGAKU PROCESS AUTO'
_computing_data_reduction        'RIGAKU PROCESS AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0369P)^2^+5.6096P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9081
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.528754(10) 0.892615(10) 0.241157(7) 0.03194(5) Uani 1 1 d . . .
Ru1 Ru 0.59948(2) 1.04508(2) 0.317008(16) 0.03277(7) Uani 1 1 d . . .
Ru2 Ru 0.44867(2) 1.09219(2) 0.260976(17) 0.03548(8) Uani 1 1 d . . .
S1 S 0.47657(18) 0.46618(16) 0.04010(13) 0.0693(6) Uani 0.50 1 d P . .
S1A S 0.03917(19) 0.98577(17) 0.03805(12) 0.0690(6) Uani 0.50 1 d P . .
P1 P 0.49777(7) 0.83232(8) 0.13317(5) 0.0402(2) Uani 1 1 d . . .
P2 P 0.48730(8) 0.75847(7) 0.30174(6) 0.0413(2) Uani 1 1 d . . .
F1 F 0.0757(4) 0.8975(3) 0.0203(3) 0.1153(18) Uani 0.50 1 d P . .
F1A F 0.4909(4) 0.5244(4) 0.0937(2) 0.1245(19) Uani 0.50 1 d P . .
F2 F -0.0147(4) 0.9809(3) 0.0936(2) 0.1035(15) Uani 0.50 1 d P . .
F2A F 0.3905(3) 0.4480(4) 0.0226(3) 0.1260(19) Uani 0.50 1 d P . .
F3 F 0.0981(4) 1.0598(4) 0.0401(3) 0.1228(18) Uani 0.50 1 d P . .
F3A F 0.5244(4) 0.3816(3) 0.0419(3) 0.1056(16) Uani 0.50 1 d P . .
O1 O 0.4909(4) 0.5244(4) 0.0937(2) 0.1245(19) Uani 0.50 1 d P . .
O1A O 0.0757(4) 0.8975(3) 0.0203(3) 0.1153(18) Uani 0.50 1 d P . .
O2 O 0.3905(3) 0.4480(4) 0.0226(3) 0.1260(19) Uani 0.50 1 d P . .
O2A O -0.0147(4) 0.9809(3) 0.0936(2) 0.1035(15) Uani 0.50 1 d P . .
O3 O 0.5244(4) 0.3816(3) 0.0419(3) 0.1056(16) Uani 0.50 1 d P . .
O3A O 0.0981(4) 1.0598(4) 0.0401(3) 0.1228(18) Uani 0.50 1 d P . .
N1 N 0.5600(2) 1.0354(2) 0.21632(16) 0.0325(6) Uani 1 1 d . . .
C1 C 0.6127(3) 1.0650(3) 0.16146(19) 0.0340(8) Uani 1 1 d . . .
C2 C 0.6011(3) 1.1556(3) 0.1301(2) 0.0420(9) Uani 1 1 d . . .
H2 H 0.5564 1.1969 0.1457 0.050 Uiso 1 1 calc R . .
C3 C 0.6538(3) 1.1862(3) 0.0765(2) 0.0515(11) Uani 1 1 d . . .
H3 H 0.6445 1.2474 0.0566 0.062 Uiso 1 1 calc R . .
C4 C 0.7203(3) 1.1264(4) 0.0522(3) 0.0546(12) Uani 1 1 d . . .
H4 H 0.7556 1.1467 0.0158 0.066 Uiso 1 1 calc R . .
C5 C 0.7340(3) 1.0360(4) 0.0825(2) 0.0530(11) Uani 1 1 d . . .
H5 H 0.7790 0.9955 0.0666 0.064 Uiso 1 1 calc R . .
C6 C 0.6810(3) 1.0056(3) 0.1363(2) 0.0427(9) Uani 1 1 d . . .
H6 H 0.6908 0.9445 0.1561 0.051 Uiso 1 1 calc R . .
C7 C 0.4814(3) 1.0733(4) 0.3622(2) 0.0508(11) Uani 1 1 d . . .
H7A H 0.4536 1.0178 0.3845 0.061 Uiso 1 1 calc R . .
H7B H 0.4798 1.1319 0.3904 0.061 Uiso 1 1 calc R . .
C8 C 0.6623(3) 1.0971(3) 0.4171(2) 0.0526(11) Uani 1 1 d . . .
C9 C 0.7072(3) 1.0124(3) 0.3949(3) 0.0519(11) Uani 1 1 d . . .
C10 C 0.7475(3) 1.0338(3) 0.3298(2) 0.0458(10) Uani 1 1 d . . .
C11 C 0.7247(3) 1.1318(3) 0.3121(2) 0.0408(9) Uani 1 1 d . . .
C12 C 0.6707(3) 1.1706(3) 0.3653(2) 0.0440(9) Uani 1 1 d . . .
C13 C 0.6216(5) 1.1117(6) 0.4868(3) 0.092(2) Uani 1 1 d . . .
H13A H 0.5841 1.0569 0.4973 0.138 Uiso 1 1 calc R . .
H13B H 0.5867 1.1705 0.4864 0.138 Uiso 1 1 calc R . .
H13C H 0.6679 1.1170 0.5214 0.138 Uiso 1 1 calc R . .
C14 C 0.7210(5) 0.9203(4) 0.4365(4) 0.084(2) Uani 1 1 d . . .
H14A H 0.7732 0.9270 0.4654 0.126 Uiso 1 1 calc R . .
H14B H 0.7284 0.8658 0.4057 0.126 Uiso 1 1 calc R . .
H14C H 0.6701 0.9092 0.4650 0.126 Uiso 1 1 calc R . .
C15 C 0.8102(4) 0.9681(4) 0.2936(4) 0.0713(16) Uani 1 1 d . . .
H15A H 0.8110 0.9846 0.2453 0.107 Uiso 1 1 calc R . .
H15B H 0.7913 0.9015 0.2989 0.107 Uiso 1 1 calc R . .
H15C H 0.8689 0.9758 0.3133 0.107 Uiso 1 1 calc R . .
C16 C 0.7570(3) 1.1894(4) 0.2514(3) 0.0574(12) Uani 1 1 d . . .
H16A H 0.7104 1.2321 0.2351 0.086 Uiso 1 1 calc R . .
H16B H 0.7733 1.1454 0.2149 0.086 Uiso 1 1 calc R . .
H16C H 0.8078 1.2276 0.2652 0.086 Uiso 1 1 calc R . .
C17 C 0.6386(4) 1.2745(3) 0.3704(3) 0.0685(15) Uani 1 1 d . . .
H17A H 0.6807 1.3122 0.3970 0.103 Uiso 1 1 calc R . .
H17B H 0.5818 1.2757 0.3927 0.103 Uiso 1 1 calc R . .
H17C H 0.6326 1.3018 0.3248 0.103 Uiso 1 1 calc R . .
C18 C 0.3138(3) 1.0817(3) 0.2131(3) 0.0497(11) Uani 1 1 d . . .
C19 C 0.3574(3) 1.1601(3) 0.1793(2) 0.0509(11) Uani 1 1 d . . .
C20 C 0.3845(3) 1.2285(3) 0.2306(3) 0.0501(11) Uani 1 1 d . . .
C21 C 0.3493(3) 1.1970(3) 0.2964(2) 0.0484(10) Uani 1 1 d . . .
C22 C 0.3079(3) 1.1040(3) 0.2853(3) 0.0465(10) Uani 1 1 d . . .
C23 C 0.2704(4) 0.9954(4) 0.1783(3) 0.0703(15) Uani 1 1 d . . .
H23A H 0.2109 1.0125 0.1641 0.105 Uiso 1 1 calc R . .
H23B H 0.2684 0.9416 0.2102 0.105 Uiso 1 1 calc R . .
H23C H 0.3041 0.9770 0.1385 0.105 Uiso 1 1 calc R . .
C24 C 0.3676(4) 1.1725(5) 0.1022(3) 0.0730(16) Uani 1 1 d . . .
H24A H 0.3123 1.1949 0.0822 0.109 Uiso 1 1 calc R . .
H24B H 0.3834 1.1109 0.0820 0.109 Uiso 1 1 calc R . .
H24C H 0.4134 1.2197 0.0934 0.109 Uiso 1 1 calc R . .
C25 C 0.4278(4) 1.3262(4) 0.2195(4) 0.0722(16) Uani 1 1 d . . .
H25A H 0.4715 1.3207 0.1840 0.108 Uiso 1 1 calc R . .
H25B H 0.4561 1.3473 0.2619 0.108 Uiso 1 1 calc R . .
H25C H 0.3834 1.3731 0.2057 0.108 Uiso 1 1 calc R . .
C26 C 0.3522(4) 1.2545(4) 0.3621(3) 0.0668(14) Uani 1 1 d . . .
H26A H 0.3279 1.2160 0.3989 0.100 Uiso 1 1 calc R . .
H26B H 0.3177 1.3131 0.3564 0.100 Uiso 1 1 calc R . .
H26C H 0.4128 1.2713 0.3733 0.100 Uiso 1 1 calc R . .
C27 C 0.2597(3) 1.0440(4) 0.3374(3) 0.0640(14) Uani 1 1 d . . .
H27A H 0.1977 1.0612 0.3365 0.096 Uiso 1 1 calc R . .
H27B H 0.2842 1.0565 0.3827 0.096 Uiso 1 1 calc R . .
H27C H 0.2661 0.9759 0.3265 0.096 Uiso 1 1 calc R . .
C28 C 0.3975(3) 0.7594(4) 0.1208(3) 0.0581(12) Uani 1 1 d . . .
H28A H 0.3942 0.7367 0.0738 0.087 Uiso 1 1 calc R . .
H28B H 0.3462 0.7987 0.1304 0.087 Uiso 1 1 calc R . .
H28C H 0.3993 0.7043 0.1516 0.087 Uiso 1 1 calc R . .
C29 C 0.5842(4) 0.7545(4) 0.0985(3) 0.0602(13) Uani 1 1 d . . .
H29A H 0.5842 0.6929 0.1224 0.090 Uiso 1 1 calc R . .
H29B H 0.6410 0.7857 0.1048 0.090 Uiso 1 1 calc R . .
H29C H 0.5730 0.7439 0.0500 0.090 Uiso 1 1 calc R . .
C30 C 0.4838(4) 0.9235(4) 0.0651(3) 0.0622(14) Uani 1 1 d . . .
H30A H 0.4653 0.8918 0.0229 0.093 Uiso 1 1 calc R . .
H30B H 0.5393 0.9566 0.0581 0.093 Uiso 1 1 calc R . .
H30C H 0.4394 0.9700 0.0785 0.093 Uiso 1 1 calc R . .
C31 C 0.3713(4) 0.7653(4) 0.3261(3) 0.0712(16) Uani 1 1 d . . .
H31A H 0.3341 0.7584 0.2855 0.107 Uiso 1 1 calc R . .
H31B H 0.3601 0.8275 0.3474 0.107 Uiso 1 1 calc R . .
H31C H 0.3584 0.7138 0.3582 0.107 Uiso 1 1 calc R . .
C32 C 0.4954(4) 0.6357(3) 0.2669(3) 0.0640(14) Uani 1 1 d . . .
H32A H 0.5568 0.6205 0.2586 0.096 Uiso 1 1 calc R . .
H32B H 0.4621 0.6318 0.2242 0.096 Uiso 1 1 calc R . .
H32C H 0.4718 0.5899 0.2995 0.096 Uiso 1 1 calc R . .
C33 C 0.5448(4) 0.7463(4) 0.3839(3) 0.0725(17) Uani 1 1 d . . .
H33A H 0.5241 0.6888 0.4071 0.109 Uiso 1 1 calc R . .
H33B H 0.5333 0.8028 0.4118 0.109 Uiso 1 1 calc R . .
H33C H 0.6077 0.7408 0.3763 0.109 Uiso 1 1 calc R . .
C34 C 0.03917(19) 0.98577(17) 0.03805(12) 0.0690(6) Uani 0.50 1 d P . .
C34A C 0.47657(18) 0.46618(16) 0.04010(13) 0.0693(6) Uani 0.50 1 d P . .
H1 H 0.559(4) 0.933(5) 0.331(3) 0.092(19) Uiso 1 1 d . . .

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
Pt1 0.03405(8) 0.02770(7) 0.03404(8) 0.00257(5) -0.00008(6) -0.00251(5)
Ru1 0.03344(16) 0.03065(14) 0.03414(15) -0.00013(12) -0.00201(12) 0.00039(11)
Ru2 0.03160(16) 0.03487(15) 0.04000(17) 0.00467(12) 0.00101(13) 0.00394(12)
S1 0.0826(17) 0.0534(11) 0.0717(14) -0.0039(10) -0.0071(12) 0.0096(11)
S1A 0.0924(17) 0.0587(12) 0.0560(12) -0.0066(10) 0.0063(12) 0.0218(12)
P1 0.0447(6) 0.0384(5) 0.0376(5) -0.0004(4) -0.0023(4) -0.0068(4)
P2 0.0463(6) 0.0332(5) 0.0445(6) 0.0056(4) 0.0028(5) -0.0052(4)
F1 0.168(5) 0.091(3) 0.086(3) -0.013(2) -0.017(3) 0.068(3)
F1A 0.216(6) 0.088(3) 0.070(3) -0.009(2) 0.006(3) -0.012(3)
F2 0.166(5) 0.088(3) 0.057(2) 0.001(2) 0.022(3) -0.001(3)
F2A 0.081(3) 0.133(4) 0.164(5) 0.033(4) 0.001(3) -0.005(3)
F3 0.094(4) 0.147(5) 0.127(4) -0.034(4) -0.005(3) -0.019(3)
F3A 0.145(4) 0.069(2) 0.102(3) 0.020(2) -0.007(3) 0.030(3)
O1 0.216(6) 0.088(3) 0.070(3) -0.009(2) 0.006(3) -0.012(3)
O1A 0.168(5) 0.091(3) 0.086(3) -0.013(2) -0.017(3) 0.068(3)
O2 0.081(3) 0.133(4) 0.164(5) 0.033(4) 0.001(3) -0.005(3)
O2A 0.166(5) 0.088(3) 0.057(2) 0.001(2) 0.022(3) -0.001(3)
O3 0.145(4) 0.069(2) 0.102(3) 0.020(2) -0.007(3) 0.030(3)
O3A 0.094(4) 0.147(5) 0.127(4) -0.034(4) -0.005(3) -0.019(3)
N1 0.0337(16) 0.0273(14) 0.0366(16) 0.0010(12) -0.0018(13) -0.0017(12)
C1 0.0343(19) 0.0364(18) 0.0312(18) -0.0006(15) -0.0023(15) -0.0039(15)
C2 0.044(2) 0.0347(19) 0.047(2) 0.0077(17) -0.0017(18) -0.0046(17)
C3 0.052(3) 0.051(2) 0.051(3) 0.015(2) -0.008(2) -0.008(2)
C4 0.047(3) 0.070(3) 0.047(3) 0.010(2) 0.007(2) -0.015(2)
C5 0.047(3) 0.061(3) 0.052(3) -0.004(2) 0.013(2) -0.002(2)
C6 0.043(2) 0.038(2) 0.047(2) 0.0037(18) 0.0081(18) -0.0018(17)
C7 0.048(3) 0.067(3) 0.037(2) 0.001(2) 0.0037(19) 0.012(2)
C8 0.056(3) 0.060(3) 0.042(2) -0.007(2) -0.008(2) -0.012(2)
C9 0.056(3) 0.044(2) 0.056(3) 0.004(2) -0.023(2) -0.008(2)
C10 0.036(2) 0.042(2) 0.059(3) -0.0085(19) -0.0109(19) 0.0003(17)
C11 0.032(2) 0.040(2) 0.050(2) -0.0028(18) -0.0074(17) -0.0064(16)
C12 0.042(2) 0.040(2) 0.049(2) -0.0089(18) -0.0053(18) -0.0040(17)
C13 0.110(6) 0.127(6) 0.039(3) -0.017(3) 0.004(3) -0.026(4)
C14 0.088(4) 0.064(3) 0.099(5) 0.032(3) -0.045(4) -0.015(3)
C15 0.049(3) 0.054(3) 0.110(5) -0.018(3) -0.013(3) 0.009(2)
C16 0.053(3) 0.062(3) 0.058(3) 0.001(2) -0.003(2) -0.021(2)
C17 0.070(4) 0.041(2) 0.095(4) -0.022(3) 0.001(3) -0.001(2)
C18 0.037(2) 0.050(2) 0.062(3) 0.001(2) -0.007(2) 0.0024(19)
C19 0.038(2) 0.057(3) 0.057(3) 0.016(2) -0.005(2) 0.017(2)
C20 0.044(2) 0.042(2) 0.065(3) 0.010(2) 0.000(2) 0.0124(19)
C21 0.038(2) 0.047(2) 0.060(3) 0.001(2) 0.000(2) 0.0146(18)
C22 0.033(2) 0.047(2) 0.060(3) 0.005(2) 0.0045(19) 0.0088(17)
C23 0.056(3) 0.070(3) 0.085(4) -0.020(3) -0.015(3) -0.005(3)
C24 0.071(4) 0.091(4) 0.057(3) 0.019(3) -0.003(3) 0.019(3)
C25 0.065(3) 0.044(3) 0.107(5) 0.018(3) 0.010(3) 0.007(2)
C26 0.058(3) 0.059(3) 0.084(4) -0.016(3) 0.001(3) 0.015(2)
C27 0.044(3) 0.063(3) 0.085(4) 0.011(3) 0.016(3) 0.003(2)
C28 0.056(3) 0.057(3) 0.061(3) -0.003(2) -0.008(2) -0.015(2)
C29 0.063(3) 0.063(3) 0.055(3) -0.021(2) 0.002(2) 0.001(2)
C30 0.082(4) 0.058(3) 0.046(3) 0.011(2) -0.018(3) -0.014(3)
C31 0.056(3) 0.067(3) 0.091(4) 0.014(3) 0.025(3) -0.010(3)
C32 0.086(4) 0.033(2) 0.073(3) 0.005(2) 0.007(3) -0.001(2)
C33 0.100(5) 0.061(3) 0.057(3) 0.023(3) -0.017(3) -0.025(3)
C34 0.0924(17) 0.0587(12) 0.0560(12) -0.0066(10) 0.0063(12) 0.0218(12)
C34A 0.0826(17) 0.0534(11) 0.0717(14) -0.0039(10) -0.0071(12) 0.0096(11)

_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.

The unit cell contains four disordered triflate anions in which CF3 and SO3
groups are inversion-related. The CF3 carbon and the SO3 sulfur sites were
set to be composed of two 0.5 occupancy C and S atoms with identical
coordinates and U values. Similarly all the F and O sites were set to
be composed of two 0.5 occupancy F and O atoms.

;

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
Pt1 N1 2.066(3) . ?
Pt1 P2 2.2673(10) . ?
Pt1 P1 2.2841(11) . ?
Pt1 Ru1 2.7518(3) . ?
Pt1 Ru2 3.0082(4) . ?
Ru1 N1 2.029(3) . ?
Ru1 C7 2.025(4) . ?
Ru1 C12 2.219(4) . ?
Ru1 C11 2.226(4) . ?
Ru1 C10 2.238(4) . ?
Ru1 C9 2.238(4) . ?
Ru1 C8 2.254(4) . ?
Ru1 Ru2 2.5774(4) . ?
Ru2 C7 2.025(4) . ?
Ru2 N1 2.045(3) . ?
Ru2 C20 2.175(4) . ?
Ru2 C22 2.178(4) . ?
Ru2 C21 2.186(4) . ?
Ru2 C18 2.219(4) . ?
Ru2 C19 2.273(4) . ?
S1 F1A 1.321(5) . ?
S1 F2A 1.354(5) . ?
S1 F3A 1.361(4) . ?
S1 S1 1.945(5) 3_665 ?
S1 C34A 1.945(5) 3_665 ?
S1A F3 1.344(6) . ?
S1A F2 1.355(5) . ?
S1A F1 1.371(4) . ?
S1A C34 1.909(5) 3_575 ?
S1A S1A 1.909(5) 3_575 ?
P1 C28 1.818(5) . ?
P1 C29 1.813(5) . ?
P1 C30 1.821(5) . ?
P2 C32 1.813(5) . ?
P2 C33 1.802(5) . ?
P2 C31 1.813(5) . ?
N1 C1 1.392(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.400(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.378(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.382(6) . ?
C8 C9 1.410(7) . ?
C8 C12 1.425(6) . ?
C8 C13 1.500(7) . ?
C9 C10 1.433(7) . ?
C9 C14 1.507(7) . ?
C10 C11 1.423(6) . ?
C10 C15 1.484(7) . ?
C11 C12 1.420(6) . ?
C11 C16 1.499(6) . ?
C12 C17 1.504(6) . ?
C18 C19 1.420(7) . ?
C18 C22 1.432(7) . ?
C18 C23 1.501(7) . ?
C19 C20 1.417(7) . ?
C19 C24 1.508(7) . ?
C20 C21 1.450(7) . ?
C20 C25 1.502(7) . ?
C21 C22 1.430(6) . ?
C21 C26 1.492(7) . ?
C22 C27 1.493(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 P2 161.64(9) . . ?
N1 Pt1 P1 99.95(9) . . ?
P2 Pt1 P1 97.21(4) . . ?
N1 Pt1 Ru1 47.22(9) . . ?
P2 Pt1 Ru1 116.40(3) . . ?
P1 Pt1 Ru1 146.23(3) . . ?
N1 Pt1 Ru2 42.70(9) . . ?
P2 Pt1 Ru2 123.68(3) . . ?
P1 Pt1 Ru2 111.53(3) . . ?
Ru1 Pt1 Ru2 52.936(9) . . ?
N1 Ru1 C7 100.34(16) . . ?
N1 Ru1 C12 125.82(14) . . ?
C7 Ru1 C12 95.25(19) . . ?
N1 Ru1 C11 103.27(14) . . ?
C7 Ru1 C11 131.50(19) . . ?
C12 Ru1 C11 37.26(16) . . ?
N1 Ru1 C10 112.18(15) . . ?
C7 Ru1 C10 147.15(18) . . ?
C12 Ru1 C10 62.30(15) . . ?
C11 Ru1 C10 37.17(15) . . ?
N1 Ru1 C9 146.06(17) . . ?
C7 Ru1 C9 112.17(19) . . ?
C12 Ru1 C9 62.14(16) . . ?
C11 Ru1 C9 62.09(16) . . ?
C10 Ru1 C9 37.34(18) . . ?
N1 Ru1 C8 162.84(15) . . ?
C7 Ru1 C8 85.90(19) . . ?
C12 Ru1 C8 37.14(17) . . ?
C11 Ru1 C8 61.65(17) . . ?
C10 Ru1 C8 61.60(18) . . ?
C9 Ru1 C8 36.59(18) . . ?
N1 Ru1 Ru2 51.03(9) . . ?
C7 Ru1 Ru2 50.47(13) . . ?
C12 Ru1 Ru2 113.47(11) . . ?
C11 Ru1 Ru2 125.93(11) . . ?
C10 Ru1 Ru2 158.24(13) . . ?
C9 Ru1 Ru2 162.58(14) . . ?
C8 Ru1 Ru2 129.44(14) . . ?
N1 Ru1 Pt1 48.34(8) . . ?
C7 Ru1 Pt1 92.28(15) . . ?
C12 Ru1 Pt1 171.43(12) . . ?
C11 Ru1 Pt1 134.46(11) . . ?
C10 Ru1 Pt1 112.44(11) . . ?
C9 Ru1 Pt1 118.45(12) . . ?
C8 Ru1 Pt1 148.11(12) . . ?
Ru2 Ru1 Pt1 68.642(11) . . ?
C7 Ru2 N1 99.80(15) . . ?
C7 Ru2 C20 118.1(2) . . ?
N1 Ru2 C20 124.96(15) . . ?
C7 Ru2 C22 91.35(18) . . ?
N1 Ru2 C22 157.05(15) . . ?
C20 Ru2 C22 64.37(17) . . ?
C7 Ru2 C21 86.49(18) . . ?
N1 Ru2 C21 161.23(15) . . ?
C20 Ru2 C21 38.84(17) . . ?
C22 Ru2 C21 38.25(17) . . ?
C7 Ru2 C18 126.97(19) . . ?
N1 Ru2 C18 123.12(16) . . ?
C20 Ru2 C18 62.91(18) . . ?
C22 Ru2 C18 38.01(18) . . ?
C21 Ru2 C18 63.22(18) . . ?
C7 Ru2 C19 149.03(18) . . ?
N1 Ru2 C19 110.53(15) . . ?
C20 Ru2 C19 37.07(18) . . ?
C22 Ru2 C19 62.78(17) . . ?
C21 Ru2 C19 62.74(17) . . ?
C18 Ru2 C19 36.83(17) . . ?
C7 Ru2 Ru1 50.46(13) . . ?
N1 Ru2 Ru1 50.48(9) . . ?
C20 Ru2 Ru1 135.29(13) . . ?
C22 Ru2 Ru1 141.01(13) . . ?
C21 Ru2 Ru1 129.21(13) . . ?
C18 Ru2 Ru1 161.81(12) . . ?
C19 Ru2 Ru1 155.60(12) . . ?
C7 Ru2 Pt1 85.13(14) . . ?
N1 Ru2 Pt1 43.23(8) . . ?
C20 Ru2 Pt1 156.80(14) . . ?
C22 Ru2 Pt1 119.05(11) . . ?
C21 Ru2 Pt1 155.54(13) . . ?
C18 Ru2 Pt1 104.63(12) . . ?
C19 Ru2 Pt1 121.36(13) . . ?
Ru1 Ru2 Pt1 58.423(9) . . ?
F1A S1 F2A 116.8(4) . . ?
F1A S1 F3A 114.3(4) . . ?
F2A S1 F3A 110.6(4) . . ?
F1A S1 S1 106.3(3) . 3_665 ?
F2A S1 S1 104.1(3) . 3_665 ?
F3A S1 S1 103.1(3) . 3_665 ?
F1A S1 C34A 106.3(3) . 3_665 ?
F2A S1 C34A 104.1(3) . 3_665 ?
F3A S1 C34A 103.1(3) . 3_665 ?
S1 S1 C34A 0.00(15) 3_665 3_665 ?
F3 S1A F2 114.4(4) . . ?
F3 S1A F1 113.9(4) . . ?
F2 S1A F1 113.6(4) . . ?
F3 S1A C34 105.5(3) . 3_575 ?
F2 S1A C34 104.6(3) . 3_575 ?
F1 S1A C34 103.3(3) . 3_575 ?
F3 S1A S1A 105.5(3) . 3_575 ?
F2 S1A S1A 104.6(3) . 3_575 ?
F1 S1A S1A 103.3(3) . 3_575 ?
C34 S1A S1A 0.00(17) 3_575 3_575 ?
C28 P1 C29 103.0(2) . . ?
C28 P1 C30 101.2(2) . . ?
C29 P1 C30 102.2(3) . . ?
C28 P1 Pt1 118.37(18) . . ?
C29 P1 Pt1 114.29(17) . . ?
C30 P1 Pt1 115.59(17) . . ?
C32 P2 C33 101.9(3) . . ?
C32 P2 C31 102.4(3) . . ?
C33 P2 C31 103.1(3) . . ?
C32 P2 Pt1 122.46(18) . . ?
C33 P2 Pt1 113.40(17) . . ?
C31 P2 Pt1 111.34(19) . . ?
C1 N1 Ru1 123.3(2) . . ?
C1 N1 Ru2 133.5(2) . . ?
Ru1 N1 Ru2 78.49(11) . . ?
C1 N1 Pt1 125.8(2) . . ?
Ru1 N1 Pt1 84.44(11) . . ?
Ru2 N1 Pt1 94.07(13) . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C6 121.6(3) . . ?
C2 C1 C6 117.0(4) . . ?
C3 C2 C1 121.9(4) . . ?
C2 C3 C4 120.2(4) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C6 C1 121.3(4) . . ?
Ru2 C7 Ru1 79.07(16) . . ?
C9 C8 C12 108.5(4) . . ?
C9 C8 C13 125.8(5) . . ?
C12 C8 C13 125.3(5) . . ?
C9 C8 Ru1 71.1(3) . . ?
C12 C8 Ru1 70.1(2) . . ?
C13 C8 Ru1 129.9(4) . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 C14 125.9(5) . . ?
C10 C9 C14 125.6(5) . . ?
C8 C9 Ru1 72.3(3) . . ?
C10 C9 Ru1 71.3(2) . . ?
C14 C9 Ru1 128.1(3) . . ?
C11 C10 C9 107.5(4) . . ?
C11 C10 C15 127.5(5) . . ?
C9 C10 C15 124.7(4) . . ?
C11 C10 Ru1 71.0(2) . . ?
C9 C10 Ru1 71.3(3) . . ?
C15 C10 Ru1 128.7(3) . . ?
C12 C11 C10 108.4(4) . . ?
C12 C11 C16 124.3(4) . . ?
C10 C11 C16 127.1(4) . . ?
C12 C11 Ru1 71.1(2) . . ?
C10 C11 Ru1 71.9(2) . . ?
C16 C11 Ru1 126.6(3) . . ?
C11 C12 C8 107.6(4) . . ?
C11 C12 C17 126.0(4) . . ?
C8 C12 C17 126.0(4) . . ?
C11 C12 Ru1 71.6(2) . . ?
C8 C12 Ru1 72.7(2) . . ?
C17 C12 Ru1 127.2(3) . . ?
C19 C18 C22 108.8(4) . . ?
C19 C18 C23 126.0(5) . . ?
C22 C18 C23 124.7(5) . . ?
C19 C18 Ru2 73.6(3) . . ?
C22 C18 Ru2 69.4(3) . . ?
C23 C18 Ru2 128.7(3) . . ?
C20 C19 C18 107.8(4) . . ?
C20 C19 C24 125.7(5) . . ?
C18 C19 C24 126.3(5) . . ?
C20 C19 Ru2 67.7(2) . . ?
C18 C19 Ru2 69.5(2) . . ?
C24 C19 Ru2 131.5(3) . . ?
C19 C20 C21 108.2(4) . . ?
C19 C20 C25 127.4(5) . . ?
C21 C20 C25 123.6(5) . . ?
C19 C20 Ru2 75.2(2) . . ?
C21 C20 Ru2 71.0(2) . . ?
C25 C20 Ru2 127.5(3) . . ?
C22 C21 C20 107.2(4) . . ?
C22 C21 C26 127.1(5) . . ?
C20 C21 C26 125.6(5) . . ?
C22 C21 Ru2 70.6(2) . . ?
C20 C21 Ru2 70.2(2) . . ?
C26 C21 Ru2 126.8(3) . . ?
C18 C22 C21 107.6(4) . . ?
C18 C22 C27 125.2(4) . . ?
C21 C22 C27 127.0(5) . . ?
C18 C22 Ru2 72.6(3) . . ?
C21 C22 Ru2 71.2(2) . . ?
C27 C22 Ru2 126.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.099

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 292723'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 N P Pt Ru2'
_chemical_formula_weight         850.89

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   10.825(3)
_cell_length_b                   17.604(5)
_cell_length_c                   16.735(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.64(3)
_cell_angle_gamma                90.00
_cell_volume                     3185.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    5.385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1405
_exptl_absorpt_correction_T_max  0.6150
_exptl_absorpt_process_details   ABSCOR

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28092
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.38
_reflns_number_total             6763
_reflns_number_gt                6082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU PROCESS AUTO'
_computing_cell_refinement       'RIGAKU PROCESS AUTO'
_computing_data_reduction        'RIGAKU PROCESS AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0432P)^2^+7.1577P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6763
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.216
_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
Pt1 Pt 0.11604(2) 0.199311(11) 0.288886(14) 0.03464(8) Uani 1 1 d . . .
Ru1 Ru 0.25221(4) 0.07142(2) 0.33665(3) 0.03507(12) Uani 1 1 d . . .
Ru2 Ru 0.13761(5) 0.05759(2) 0.20002(3) 0.03626(12) Uani 1 1 d . . .
P1 P -0.04012(16) 0.25117(9) 0.34944(11) 0.0457(4) Uani 1 1 d . . .
N1 N 0.2551(4) 0.1405(2) 0.2389(3) 0.0318(9) Uani 1 1 d . . .
C1 C 0.1245(7) -0.0080(4) 0.2993(4) 0.0530(17) Uani 1 1 d . . .
H1A H 0.1553 -0.0595 0.2950 0.064 Uiso 1 1 calc R . .
H1B H 0.0459 -0.0057 0.3249 0.064 Uiso 1 1 calc R . .
C2 C 0.3589(5) 0.1668(3) 0.2007(3) 0.0342(11) Uani 1 1 d . . .
C3 C 0.4416(6) 0.1151(4) 0.1687(4) 0.0476(15) Uani 1 1 d . . .
H3 H 0.4256 0.0633 0.1715 0.057 Uiso 1 1 calc R . .
C4 C 0.5468(7) 0.1403(5) 0.1329(5) 0.063(2) Uani 1 1 d . . .
H4 H 0.6009 0.1052 0.1119 0.075 Uiso 1 1 calc R . .
C5 C 0.5721(7) 0.2169(5) 0.1280(5) 0.067(2) Uani 1 1 d . . .
H5 H 0.6436 0.2335 0.1046 0.080 Uiso 1 1 calc R . .
C6 C 0.4911(7) 0.2686(5) 0.1580(5) 0.064(2) Uani 1 1 d . . .
H6 H 0.5074 0.3203 0.1541 0.077 Uiso 1 1 calc R . .
C7 C 0.3862(6) 0.2444(4) 0.1937(4) 0.0459(14) Uani 1 1 d . . .
H7 H 0.3323 0.2801 0.2136 0.055 Uiso 1 1 calc R . .
C8 C -0.1033(10) 0.1967(5) 0.4303(7) 0.090(3) Uani 1 1 d . . .
H8A H -0.0377 0.1822 0.4678 0.135 Uiso 1 1 calc R . .
H8B H -0.1432 0.1519 0.4089 0.135 Uiso 1 1 calc R . .
H8C H -0.1624 0.2271 0.4570 0.135 Uiso 1 1 calc R . .
C9 C -0.0068(10) 0.3420(5) 0.3974(6) 0.082(3) Uani 1 1 d . . .
H9A H -0.0623 0.3498 0.4397 0.123 Uiso 1 1 calc R . .
H9B H -0.0173 0.3820 0.3587 0.123 Uiso 1 1 calc R . .
H9C H 0.0769 0.3421 0.4190 0.123 Uiso 1 1 calc R . .
C10 C -0.1766(9) 0.2753(6) 0.2882(7) 0.091(3) Uani 1 1 d . . .
H10A H -0.1962 0.2345 0.2518 0.136 Uiso 1 1 calc R . .
H10B H -0.1613 0.3207 0.2585 0.136 Uiso 1 1 calc R . .
H10C H -0.2448 0.2837 0.3219 0.136 Uiso 1 1 calc R . .
C11 C 0.2808(7) 0.0375(4) 0.4617(4) 0.0487(15) Uani 1 1 d . . .
C12 C 0.3367(7) -0.0190(4) 0.4143(4) 0.0490(16) Uani 1 1 d . . .
C13 C 0.4331(7) 0.0154(4) 0.3729(4) 0.0545(17) Uani 1 1 d . . .
C14 C 0.4400(7) 0.0931(4) 0.3968(4) 0.0543(17) Uani 1 1 d . . .
C15 C 0.3467(7) 0.1071(4) 0.4507(4) 0.0480(15) Uani 1 1 d . . .
C16 C 0.1818(9) 0.0242(6) 0.5204(5) 0.081(3) Uani 1 1 d . . .
H16A H 0.1205 -0.0096 0.4973 0.122 Uiso 1 1 calc R . .
H16B H 0.1437 0.0718 0.5329 0.122 Uiso 1 1 calc R . .
H16C H 0.2180 0.0022 0.5684 0.122 Uiso 1 1 calc R . .
C17 C 0.3087(11) -0.1024(4) 0.4148(6) 0.086(3) Uani 1 1 d . . .
H17A H 0.3769 -0.1293 0.4401 0.129 Uiso 1 1 calc R . .
H17B H 0.2956 -0.1201 0.3608 0.129 Uiso 1 1 calc R . .
H17C H 0.2355 -0.1113 0.4437 0.129 Uiso 1 1 calc R . .
C18 C 0.5210(10) -0.0267(7) 0.3224(6) 0.099(4) Uani 1 1 d . . .
H18A H 0.5685 -0.0619 0.3551 0.148 Uiso 1 1 calc R . .
H18B H 0.5757 0.0087 0.2984 0.148 Uiso 1 1 calc R . .
H18C H 0.4752 -0.0540 0.2811 0.148 Uiso 1 1 calc R . .
C19 C 0.5350(9) 0.1497(6) 0.3712(6) 0.090(3) Uani 1 1 d . . .
H19A H 0.5027 0.2002 0.3759 0.135 Uiso 1 1 calc R . .
H19B H 0.5538 0.1403 0.3166 0.135 Uiso 1 1 calc R . .
H19C H 0.6088 0.1447 0.4047 0.135 Uiso 1 1 calc R . .
C20 C 0.3258(11) 0.1803(5) 0.4941(6) 0.086(3) Uani 1 1 d . . .
H20A H 0.3624 0.1772 0.5473 0.129 Uiso 1 1 calc R . .
H20B H 0.2386 0.1894 0.4966 0.129 Uiso 1 1 calc R . .
H20C H 0.3631 0.2213 0.4660 0.129 Uiso 1 1 calc R . .
C21 C -0.0128(6) 0.0831(4) 0.1120(4) 0.0454(14) Uani 1 1 d . . .
C22 C -0.0244(7) 0.0060(4) 0.1401(4) 0.0567(19) Uani 1 1 d . . .
C23 C 0.0859(8) -0.0331(4) 0.1190(4) 0.0573(19) Uani 1 1 d . . .
C24 C 0.1623(7) 0.0186(4) 0.0785(4) 0.0506(16) Uani 1 1 d . . .
C25 C 0.0986(6) 0.0885(4) 0.0722(4) 0.0444(14) Uani 1 1 d . . .
C26 C -0.1069(8) 0.1446(5) 0.1181(5) 0.073(2) Uani 1 1 d . . .
H26A H -0.0663 0.1914 0.1329 0.110 Uiso 1 1 calc R . .
H26B H -0.1641 0.1313 0.1579 0.110 Uiso 1 1 calc R . .
H26C H -0.1508 0.1508 0.0673 0.110 Uiso 1 1 calc R . .
C27 C -0.1329(9) -0.0266(6) 0.1811(6) 0.093(4) Uani 1 1 d . . .
H27A H -0.1913 -0.0469 0.1419 0.140 Uiso 1 1 calc R . .
H27B H -0.1718 0.0127 0.2109 0.140 Uiso 1 1 calc R . .
H27C H -0.1050 -0.0663 0.2169 0.140 Uiso 1 1 calc R . .
C28 C 0.1123(12) -0.1161(4) 0.1311(6) 0.098(4) Uani 1 1 d . . .
H28A H 0.1753 -0.1223 0.1729 0.147 Uiso 1 1 calc R . .
H28B H 0.1402 -0.1375 0.0823 0.147 Uiso 1 1 calc R . .
H28C H 0.0383 -0.1416 0.1458 0.147 Uiso 1 1 calc R . .
C29 C 0.2804(9) -0.0008(6) 0.0373(6) 0.085(3) Uani 1 1 d . . .
H29A H 0.2622 -0.0072 -0.0190 0.128 Uiso 1 1 calc R . .
H29B H 0.3145 -0.0470 0.0593 0.128 Uiso 1 1 calc R . .
H29C H 0.3391 0.0397 0.0456 0.128 Uiso 1 1 calc R . .
C30 C 0.1473(9) 0.1605(5) 0.0355(5) 0.070(2) Uani 1 1 d . . .
H30A H 0.2241 0.1744 0.0625 0.104 Uiso 1 1 calc R . .
H30B H 0.0883 0.2007 0.0409 0.104 Uiso 1 1 calc R . .
H30C H 0.1603 0.1521 -0.0202 0.104 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
Pt1 0.02893(13) 0.03448(12) 0.04073(14) 0.00049(8) 0.00379(9) 0.00059(8)
Ru1 0.0347(3) 0.0365(2) 0.0333(2) 0.00387(16) -0.00584(18) -0.00540(17)
Ru2 0.0359(3) 0.0359(2) 0.0360(3) 0.00367(17) -0.00922(19) -0.00427(18)
P1 0.0337(9) 0.0456(8) 0.0586(11) -0.0059(7) 0.0111(7) 0.0008(6)
N1 0.027(2) 0.033(2) 0.034(2) 0.0016(17) -0.0048(18) 0.0027(17)
C1 0.051(4) 0.059(4) 0.048(4) 0.013(3) -0.013(3) -0.024(3)
C2 0.023(3) 0.043(3) 0.036(3) 0.002(2) -0.004(2) 0.000(2)
C3 0.045(4) 0.049(3) 0.048(4) -0.003(3) 0.006(3) 0.003(3)
C4 0.037(4) 0.089(6) 0.062(5) -0.006(4) 0.012(3) 0.012(4)
C5 0.042(5) 0.096(6) 0.065(5) 0.019(4) 0.018(4) -0.009(4)
C6 0.045(4) 0.068(5) 0.080(6) 0.023(4) 0.013(4) -0.012(4)
C7 0.040(4) 0.043(3) 0.055(4) 0.004(3) 0.005(3) -0.002(3)
C8 0.081(7) 0.085(6) 0.110(9) 0.014(5) 0.050(6) -0.005(5)
C9 0.085(7) 0.071(5) 0.092(7) -0.031(5) 0.033(5) -0.011(5)
C10 0.052(6) 0.113(8) 0.106(8) -0.017(6) -0.007(5) 0.033(5)
C11 0.046(4) 0.061(4) 0.038(4) 0.007(3) -0.009(3) -0.005(3)
C12 0.057(4) 0.044(3) 0.043(4) 0.004(3) -0.021(3) -0.002(3)
C13 0.048(4) 0.071(4) 0.043(4) 0.000(3) -0.009(3) 0.014(3)
C14 0.039(4) 0.068(4) 0.054(4) 0.011(3) -0.021(3) -0.011(3)
C15 0.058(4) 0.046(3) 0.038(4) -0.002(2) -0.016(3) -0.002(3)
C16 0.072(6) 0.117(8) 0.055(5) 0.018(5) 0.009(4) -0.007(5)
C17 0.125(9) 0.048(4) 0.081(6) 0.014(4) -0.046(6) -0.005(5)
C18 0.075(7) 0.142(9) 0.079(7) 0.004(6) 0.002(5) 0.057(7)
C19 0.057(6) 0.135(9) 0.077(6) 0.030(6) -0.024(5) -0.047(6)
C20 0.118(9) 0.064(5) 0.073(6) -0.026(4) -0.021(6) 0.004(5)
C21 0.041(4) 0.053(3) 0.040(3) 0.000(3) -0.015(3) 0.001(3)
C22 0.058(5) 0.063(4) 0.047(4) 0.007(3) -0.020(3) -0.025(4)
C23 0.076(6) 0.042(3) 0.052(4) -0.007(3) -0.028(4) 0.002(3)
C24 0.051(4) 0.055(4) 0.044(4) -0.010(3) -0.012(3) 0.009(3)
C25 0.043(4) 0.053(3) 0.036(3) 0.004(2) -0.009(3) 0.002(3)
C26 0.052(5) 0.093(6) 0.073(5) -0.011(4) -0.020(4) 0.030(4)
C27 0.066(6) 0.125(8) 0.086(7) 0.029(6) -0.027(5) -0.058(6)
C28 0.152(11) 0.047(4) 0.091(7) -0.011(4) -0.049(7) 0.003(5)
C29 0.078(7) 0.113(7) 0.064(6) -0.029(5) -0.003(5) 0.036(6)
C30 0.089(7) 0.074(5) 0.046(4) 0.022(4) -0.002(4) -0.020(4)

_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
Pt1 N1 2.037(5) . ?
Pt1 P1 2.2081(17) . ?
Pt1 Ru1 2.7878(8) . ?
Pt1 Ru2 2.9193(8) . ?
Ru1 N1 2.039(4) . ?
Ru1 C1 2.044(6) . ?
Ru1 C11 2.185(6) . ?
Ru1 C15 2.215(6) . ?
Ru1 C12 2.224(6) . ?
Ru1 C13 2.251(7) . ?
Ru1 C14 2.258(7) . ?
Ru1 Ru2 2.5625(9) . ?
Ru2 N1 2.024(5) . ?
Ru2 C1 2.034(6) . ?
Ru2 C23 2.152(6) . ?
Ru2 C24 2.175(7) . ?
Ru2 C22 2.178(7) . ?
Ru2 C21 2.192(6) . ?
Ru2 C25 2.228(6) . ?
P1 C8 1.818(9) . ?
P1 C9 1.818(8) . ?
P1 C10 1.809(10) . ?
N1 C2 1.397(7) . ?
C2 C3 1.400(8) . ?
C2 C7 1.403(8) . ?
C3 C4 1.384(10) . ?
C4 C5 1.380(11) . ?
C5 C6 1.375(12) . ?
C6 C7 1.376(9) . ?
C11 C12 1.424(10) . ?
C11 C15 1.434(9) . ?
C11 C16 1.504(11) . ?
C12 C13 1.415(11) . ?
C12 C17 1.500(10) . ?
C13 C14 1.426(10) . ?
C13 C18 1.497(11) . ?
C14 C15 1.407(11) . ?
C14 C19 1.509(10) . ?
C15 C20 1.502(10) . ?
C21 C25 1.407(10) . ?
C21 C22 1.444(9) . ?
C21 C26 1.493(10) . ?
C22 C23 1.437(12) . ?
C22 C27 1.501(11) . ?
C23 C24 1.423(11) . ?
C23 C28 1.500(10) . ?
C24 C25 1.413(9) . ?
C24 C29 1.519(12) . ?
C25 C30 1.514(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
N1 Pt1 P1 173.67(13) . . ?
N1 Pt1 Ru1 46.88(12) . . ?
P1 Pt1 Ru1 127.46(5) . . ?
N1 Pt1 Ru2 43.85(13) . . ?
P1 Pt1 Ru2 131.91(5) . . ?
Ru1 Pt1 Ru2 53.30(2) . . ?
N1 Ru1 C1 101.4(2) . . ?
N1 Ru1 C11 157.6(2) . . ?
C1 Ru1 C11 99.8(3) . . ?
N1 Ru1 C15 119.9(2) . . ?
C1 Ru1 C15 137.4(3) . . ?
C11 Ru1 C15 38.0(2) . . ?
N1 Ru1 C12 150.9(2) . . ?
C1 Ru1 C12 86.8(3) . . ?
C11 Ru1 C12 37.7(3) . . ?
C15 Ru1 C12 62.5(2) . . ?
N1 Ru1 C13 115.6(2) . . ?
C1 Ru1 C13 110.5(3) . . ?
C11 Ru1 C13 62.5(3) . . ?
C15 Ru1 C13 62.0(3) . . ?
C12 Ru1 C13 36.8(3) . . ?
N1 Ru1 C14 102.1(2) . . ?
C1 Ru1 C14 146.5(3) . . ?
C11 Ru1 C14 62.3(3) . . ?
C15 Ru1 C14 36.6(3) . . ?
C12 Ru1 C14 61.5(3) . . ?
C13 Ru1 C14 36.9(3) . . ?
N1 Ru1 Ru2 50.63(13) . . ?
C1 Ru1 Ru2 50.91(18) . . ?
C11 Ru1 Ru2 150.48(18) . . ?
C15 Ru1 Ru2 168.99(16) . . ?
C12 Ru1 Ru2 128.49(16) . . ?
C13 Ru1 Ru2 125.32(18) . . ?
C14 Ru1 Ru2 143.4(2) . . ?
N1 Ru1 Pt1 46.82(13) . . ?
C1 Ru1 Pt1 97.1(2) . . ?
C11 Ru1 Pt1 123.06(19) . . ?
C15 Ru1 Pt1 103.62(17) . . ?
C12 Ru1 Pt1 160.6(2) . . ?
C13 Ru1 Pt1 150.8(2) . . ?
C14 Ru1 Pt1 116.40(19) . . ?
Ru2 Ru1 Pt1 65.98(2) . . ?
N1 Ru2 C1 102.3(2) . . ?
N1 Ru2 C23 151.6(3) . . ?
C1 Ru2 C23 93.9(3) . . ?
N1 Ru2 C24 115.2(2) . . ?
C1 Ru2 C24 127.0(3) . . ?
C23 Ru2 C24 38.4(3) . . ?
N1 Ru2 C22 158.4(2) . . ?
C1 Ru2 C22 93.1(3) . . ?
C23 Ru2 C22 38.7(3) . . ?
C24 Ru2 C22 64.4(3) . . ?
N1 Ru2 C21 120.3(2) . . ?
C1 Ru2 C21 126.0(3) . . ?
C23 Ru2 C21 64.2(2) . . ?
C24 Ru2 C21 63.6(3) . . ?
C22 Ru2 C21 38.6(2) . . ?
N1 Ru2 C25 102.8(2) . . ?
C1 Ru2 C25 154.9(2) . . ?
C23 Ru2 C25 62.9(2) . . ?
C24 Ru2 C25 37.4(2) . . ?
C22 Ru2 C25 63.0(3) . . ?
C21 Ru2 C25 37.1(3) . . ?
N1 Ru2 Ru1 51.17(13) . . ?
C1 Ru2 Ru1 51.23(18) . . ?
C23 Ru2 Ru1 137.20(18) . . ?
C24 Ru2 Ru1 142.12(19) . . ?
C22 Ru2 Ru1 142.85(19) . . ?
C21 Ru2 Ru1 153.46(18) . . ?
C25 Ru2 Ru1 153.62(17) . . ?
N1 Ru2 Pt1 44.22(13) . . ?
C1 Ru2 Pt1 93.3(2) . . ?
C23 Ru2 Pt1 158.5(2) . . ?
C24 Ru2 Pt1 139.68(19) . . ?
C22 Ru2 Pt1 120.6(2) . . ?
C21 Ru2 Pt1 95.33(17) . . ?
C25 Ru2 Pt1 105.32(16) . . ?
Ru1 Ru2 Pt1 60.723(17) . . ?
C8 P1 C9 102.1(5) . . ?
C8 P1 C10 102.7(6) . . ?
C9 P1 C10 100.6(5) . . ?
C8 P1 Pt1 116.5(3) . . ?
C9 P1 Pt1 115.2(3) . . ?
C10 P1 Pt1 117.4(3) . . ?
C2 N1 Ru2 126.7(4) . . ?
C2 N1 Pt1 130.1(4) . . ?
Ru2 N1 Pt1 91.93(19) . . ?
C2 N1 Ru1 127.3(4) . . ?
Ru2 N1 Ru1 78.21(16) . . ?
Pt1 N1 Ru1 86.30(18) . . ?
Ru2 C1 Ru1 77.9(2) . . ?
N1 C2 C3 120.1(5) . . ?
N1 C2 C7 122.5(5) . . ?
C3 C2 C7 117.4(5) . . ?
C4 C3 C2 120.8(6) . . ?
C3 C4 C5 120.5(7) . . ?
C6 C5 C4 119.6(7) . . ?
C5 C6 C7 120.4(7) . . ?
C6 C7 C2 121.3(6) . . ?
C12 C11 C15 107.3(6) . . ?
C12 C11 C16 126.1(7) . . ?
C15 C11 C16 126.1(7) . . ?
C12 C11 Ru1 72.7(4) . . ?
C15 C11 Ru1 72.1(4) . . ?
C16 C11 Ru1 126.4(5) . . ?
C11 C12 C13 108.5(6) . . ?
C11 C12 C17 126.1(8) . . ?
C13 C12 C17 125.1(8) . . ?
C11 C12 Ru1 69.7(4) . . ?
C13 C12 Ru1 72.6(4) . . ?
C17 C12 Ru1 128.7(5) . . ?
C12 C13 C14 107.6(6) . . ?
C12 C13 C18 124.5(8) . . ?
C14 C13 C18 127.4(9) . . ?
C12 C13 Ru1 70.5(4) . . ?
C14 C13 Ru1 71.9(4) . . ?
C18 C13 Ru1 129.2(6) . . ?
C15 C14 C13 108.6(6) . . ?
C15 C14 C19 125.8(8) . . ?
C13 C14 C19 125.6(8) . . ?
C15 C14 Ru1 70.0(4) . . ?
C13 C14 Ru1 71.3(4) . . ?
C19 C14 Ru1 126.6(5) . . ?
C14 C15 C11 108.0(6) . . ?
C14 C15 C20 126.1(7) . . ?
C11 C15 C20 125.8(8) . . ?
C14 C15 Ru1 73.4(4) . . ?
C11 C15 Ru1 69.8(3) . . ?
C20 C15 Ru1 125.9(5) . . ?
C25 C21 C22 107.9(6) . . ?
C25 C21 C26 125.8(7) . . ?
C22 C21 C26 126.1(7) . . ?
C25 C21 Ru2 72.9(4) . . ?
C22 C21 Ru2 70.2(4) . . ?
C26 C21 Ru2 126.2(5) . . ?
C23 C22 C21 106.6(6) . . ?
C23 C22 C27 127.2(8) . . ?
C21 C22 C27 126.2(8) . . ?
C23 C22 Ru2 69.6(4) . . ?
C21 C22 Ru2 71.2(4) . . ?
C27 C22 Ru2 125.3(5) . . ?
C22 C23 C24 108.5(6) . . ?
C22 C23 C28 126.1(9) . . ?
C24 C23 C28 125.1(9) . . ?
C22 C23 Ru2 71.6(4) . . ?
C24 C23 Ru2 71.7(4) . . ?
C28 C23 Ru2 126.5(5) . . ?
C25 C24 C23 107.5(7) . . ?
C25 C24 C29 125.4(7) . . ?
C23 C24 C29 126.4(7) . . ?
C25 C24 Ru2 73.4(4) . . ?
C23 C24 Ru2 69.9(4) . . ?
C29 C24 Ru2 129.6(5) . . ?
C24 C25 C21 109.4(6) . . ?
C24 C25 C30 125.6(7) . . ?
C21 C25 C30 124.8(6) . . ?
C24 C25 Ru2 69.2(4) . . ?
C21 C25 Ru2 70.0(4) . . ?
C30 C25 Ru2 122.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.936
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.140

#===END

data_5
_database_code_depnum_ccdc_archive 'CCDC 292724'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Cl N Pd Ru2'
_chemical_formula_weight         718.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.515(3)
_cell_length_b                   10.9474(2)
_cell_length_c                   16.620(5)
_cell_angle_alpha                106.02(2)
_cell_angle_beta                 92.442(9)
_cell_angle_gamma                112.13(4)
_cell_volume                     1360.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4561
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_process_details   ABSCOR

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13372
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6171
_reflns_number_gt                4802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU PROCESS AUTO'
_computing_cell_refinement       'RIGAKU PROCESS AUTO'
_computing_data_reduction        'RIGAKU PROCESS AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.

There is a rather large residual electron density (6.445 e/A3) in the
region 1 Angstrom apart from the Pd atom.

;

_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^)+(0.1045P)^2^+9.3258P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6171
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Pd1 Pd 0.41352(14) 0.55215(9) 0.09191(5) 0.0646(3) Uani 1 1 d . . .
Ru1 Ru 0.32191(9) 0.52046(7) 0.23917(4) 0.0372(2) Uani 1 1 d . . .
Ru2 Ru 0.43850(9) 0.76772(7) 0.22467(4) 0.0389(2) Uani 1 1 d . . .
Cl1 Cl 0.6980(6) 0.5301(5) 0.0609(2) 0.0986(12) Uani 1 1 d . . .
N1 N 0.5231(11) 0.6832(8) 0.2920(5) 0.0503(18) Uani 1 1 d . . .
C1 C 0.2438(16) 0.5934(10) 0.1557(6) 0.059(3) Uani 1 1 d . . .
H1 H 0.1268 0.5791 0.1349 0.071 Uiso 1 1 calc R . .
C2 C 0.6773(13) 0.7203(10) 0.3466(7) 0.053(2) Uani 1 1 d . . .
C3 C 0.7001(17) 0.7851(13) 0.4332(8) 0.071(3) Uani 1 1 d . . .
H3 H 0.6138 0.8068 0.4576 0.085 Uiso 1 1 calc R . .
C4 C 0.853(2) 0.8168(15) 0.4822(9) 0.085(4) Uani 1 1 d . . .
H4 H 0.8695 0.8606 0.5404 0.103 Uiso 1 1 calc R . .
C5 C 0.9820(18) 0.7852(15) 0.4471(10) 0.084(4) Uani 1 1 d . . .
H5 H 1.0838 0.8067 0.4816 0.100 Uiso 1 1 calc R . .
C6 C 0.9608(15) 0.7229(14) 0.3624(9) 0.077(4) Uani 1 1 d . . .
H6 H 1.0486 0.7025 0.3388 0.093 Uiso 1 1 calc R . .
C7 C 0.8091(15) 0.6895(12) 0.3109(8) 0.065(3) Uani 1 1 d . . .
H7 H 0.7947 0.6467 0.2528 0.077 Uiso 1 1 calc R . .
C8 C 0.1761(16) 0.4009(10) 0.3183(7) 0.059(3) Uani 1 1 d . . .
C9 C 0.3235(15) 0.3706(10) 0.3058(7) 0.060(3) Uani 1 1 d . . .
C10 C 0.3155(12) 0.3123(9) 0.2187(7) 0.053(2) Uani 1 1 d . . .
C11 C 0.1591(12) 0.2982(9) 0.1747(6) 0.048(2) Uani 1 1 d . . .
C12 C 0.0723(13) 0.3523(10) 0.2355(8) 0.060(3) Uani 1 1 d . . .
C13 C 0.131(3) 0.4569(18) 0.4023(10) 0.133(8) Uani 1 1 d . . .
H13A H 0.1152 0.3929 0.4338 0.200 Uiso 1 1 calc R . .
H13B H 0.0260 0.4692 0.3938 0.200 Uiso 1 1 calc R . .
H13C H 0.2215 0.5448 0.4334 0.200 Uiso 1 1 calc R . .
C14 C 0.464(2) 0.3971(17) 0.3736(11) 0.112(6) Uani 1 1 d . . .
H14A H 0.4462 0.3123 0.3853 0.168 Uiso 1 1 calc R . .
H14B H 0.4624 0.4651 0.4242 0.168 Uiso 1 1 calc R . .
H14C H 0.5725 0.4311 0.3550 0.168 Uiso 1 1 calc R . .
C15 C 0.4421(18) 0.2628(14) 0.1785(12) 0.092(5) Uani 1 1 d . . .
H15A H 0.5334 0.2796 0.2216 0.137 Uiso 1 1 calc R . .
H15B H 0.4885 0.3118 0.1394 0.137 Uiso 1 1 calc R . .
H15C H 0.3863 0.1650 0.1487 0.137 Uiso 1 1 calc R . .
C16 C 0.091(2) 0.2277(14) 0.0795(8) 0.095(5) Uani 1 1 d . . .
H16A H 0.0457 0.1287 0.0670 0.143 Uiso 1 1 calc R . .
H16B H 0.1831 0.2562 0.0482 0.143 Uiso 1 1 calc R . .
H16C H 0.0019 0.2541 0.0635 0.143 Uiso 1 1 calc R . .
C17 C -0.1055(15) 0.3499(17) 0.2172(14) 0.110(6) Uani 1 1 d . . .
H17A H -0.1212 0.3611 0.1626 0.165 Uiso 1 1 calc R . .
H17B H -0.1164 0.4244 0.2600 0.165 Uiso 1 1 calc R . .
H17C H -0.1911 0.2628 0.2176 0.165 Uiso 1 1 calc R . .
C18 C 0.4052(18) 0.8944(11) 0.1480(8) 0.074(4) Uani 1 1 d . . .
C19 C 0.3546(16) 0.9353(13) 0.2295(13) 0.091(5) Uani 1 1 d . . .
C20 C 0.5054(19) 0.9885(12) 0.2925(8) 0.069(3) Uani 1 1 d . . .
C21 C 0.6352(15) 0.9837(10) 0.2518(8) 0.065(3) Uani 1 1 d . . .
C22 C 0.5830(16) 0.9229(10) 0.1652(8) 0.061(3) Uani 1 1 d . . .
C23 C 0.300(4) 0.8345(19) 0.0607(13) 0.206(16) Uani 1 1 d . . .
H23A H 0.3689 0.8712 0.0219 0.308 Uiso 1 1 calc R . .
H23B H 0.2026 0.8589 0.0621 0.308 Uiso 1 1 calc R . .
H23C H 0.2605 0.7352 0.0424 0.308 Uiso 1 1 calc R . .
C24 C 0.177(3) 0.930(3) 0.240(2) 0.24(2) Uani 1 1 d . . .
H24A H 0.0986 0.8357 0.2303 0.364 Uiso 1 1 calc R . .
H24B H 0.1404 0.9655 0.1991 0.364 Uiso 1 1 calc R . .
H24C H 0.1799 0.9856 0.2960 0.364 Uiso 1 1 calc R . .
C25 C 0.496(4) 1.045(2) 0.3835(11) 0.177(13) Uani 1 1 d . . .
H25A H 0.6077 1.0789 0.4169 0.265 Uiso 1 1 calc R . .
H25B H 0.4158 0.9726 0.4014 0.265 Uiso 1 1 calc R . .
H25C H 0.4593 1.1195 0.3912 0.265 Uiso 1 1 calc R . .
C26 C 0.8185(19) 1.0326(17) 0.2925(16) 0.136(9) Uani 1 1 d . . .
H26A H 0.8695 1.1323 0.3139 0.204 Uiso 1 1 calc R . .
H26B H 0.8817 1.0010 0.2512 0.204 Uiso 1 1 calc R . .
H26C H 0.8212 0.9958 0.3385 0.204 Uiso 1 1 calc R . .
C27 C 0.703(3) 0.9072(19) 0.1032(14) 0.142(9) Uani 1 1 d . . .
H27A H 0.7548 0.9917 0.0895 0.213 Uiso 1 1 calc R . .
H27B H 0.6399 0.8321 0.0525 0.213 Uiso 1 1 calc R . .
H27C H 0.7911 0.8877 0.1281 0.213 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
Pd1 0.0975(7) 0.0507(5) 0.0458(4) 0.0191(4) 0.0197(4) 0.0267(4)
Ru1 0.0403(4) 0.0324(3) 0.0386(3) 0.0164(3) 0.0051(3) 0.0108(3)
Ru2 0.0436(4) 0.0322(3) 0.0434(4) 0.0171(3) 0.0066(3) 0.0142(3)
Cl1 0.122(3) 0.130(3) 0.0528(16) 0.0236(19) 0.0217(18) 0.063(3)
N1 0.052(5) 0.041(4) 0.053(4) 0.017(4) -0.002(4) 0.014(3)
C1 0.074(7) 0.049(5) 0.049(5) 0.026(5) 0.007(5) 0.013(5)
C2 0.050(5) 0.042(5) 0.068(6) 0.029(5) -0.005(5) 0.011(4)
C3 0.073(8) 0.070(7) 0.057(6) 0.013(6) -0.007(6) 0.023(6)
C4 0.089(10) 0.089(10) 0.059(7) 0.023(7) -0.020(7) 0.019(8)
C5 0.069(8) 0.076(8) 0.090(10) 0.032(7) -0.023(7) 0.012(7)
C6 0.050(6) 0.082(8) 0.095(10) 0.038(8) -0.010(6) 0.018(6)
C7 0.060(6) 0.062(6) 0.066(7) 0.019(5) -0.010(5) 0.021(5)
C8 0.090(8) 0.039(5) 0.053(6) 0.022(4) 0.032(6) 0.023(5)
C9 0.072(7) 0.043(5) 0.061(6) 0.032(5) -0.001(5) 0.009(5)
C10 0.044(5) 0.033(4) 0.078(7) 0.023(5) 0.014(5) 0.009(4)
C11 0.051(5) 0.038(4) 0.052(5) 0.022(4) 0.009(4) 0.011(4)
C12 0.046(5) 0.046(5) 0.098(8) 0.043(6) 0.022(5) 0.015(4)
C13 0.24(2) 0.097(12) 0.084(11) 0.048(9) 0.100(14) 0.070(14)
C14 0.122(13) 0.091(10) 0.111(12) 0.068(10) -0.038(10) 0.011(9)
C15 0.075(8) 0.067(8) 0.164(15) 0.053(9) 0.048(9) 0.047(7)
C16 0.107(11) 0.064(8) 0.062(7) 0.010(6) -0.016(7) -0.012(7)
C17 0.041(6) 0.102(11) 0.22(2) 0.089(13) 0.038(9) 0.035(7)
C18 0.092(9) 0.042(5) 0.068(7) 0.030(5) -0.027(7) 0.003(5)
C19 0.063(7) 0.066(7) 0.194(18) 0.087(10) 0.060(10) 0.044(6)
C20 0.100(10) 0.050(6) 0.073(7) 0.030(6) 0.021(7) 0.040(6)
C21 0.062(7) 0.036(5) 0.088(8) 0.024(5) 0.005(6) 0.010(5)
C22 0.087(8) 0.040(5) 0.070(7) 0.031(5) 0.036(6) 0.029(5)
C23 0.32(3) 0.078(11) 0.143(17) 0.050(12) -0.15(2) 0.007(15)
C24 0.121(16) 0.20(2) 0.59(6) 0.29(4) 0.18(3) 0.128(18)
C25 0.38(4) 0.090(12) 0.084(12) 0.024(10) 0.088(18) 0.12(2)
C26 0.065(9) 0.085(10) 0.25(3) 0.092(14) -0.036(12) -0.005(8)
C27 0.21(2) 0.104(12) 0.174(19) 0.099(14) 0.140(18) 0.085(14)

_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
Pd1 C1 1.943(12) . ?
Pd1 Cl1 2.460(4) 2_665 ?
Pd1 Cl1 2.582(5) . ?
Pd1 Ru1 2.6733(13) . ?
Pd1 Ru2 2.6815(13) . ?
Ru1 N1 1.894(8) . ?
Ru1 C1 1.984(10) . ?
Ru1 C10 2.189(9) . ?
Ru1 C8 2.203(9) . ?
Ru1 C12 2.211(9) . ?
Ru1 C11 2.210(9) . ?
Ru1 C9 2.222(9) . ?
Ru1 Ru2 2.5936(11) . ?
Ru2 N1 1.905(8) . ?
Ru2 C1 1.987(11) . ?
Ru2 C19 2.189(10) . ?
Ru2 C20 2.200(11) . ?
Ru2 C22 2.198(9) . ?
Ru2 C18 2.207(10) . ?
Ru2 C21 2.228(10) . ?
Cl1 Pd1 2.460(4) 2_665 ?
N1 C2 1.416(12) . ?
C2 C3 1.386(16) . ?
C2 C7 1.398(16) . ?
C3 C4 1.376(17) . ?
C4 C5 1.38(2) . ?
C5 C6 1.35(2) . ?
C6 C7 1.383(15) . ?
C8 C9 1.424(17) . ?
C8 C12 1.449(17) . ?
C8 C13 1.492(16) . ?
C9 C10 1.399(15) . ?
C9 C14 1.491(17) . ?
C10 C11 1.426(14) . ?
C10 C15 1.484(15) . ?
C11 C12 1.407(15) . ?
C11 C16 1.532(15) . ?
C12 C17 1.521(16) . ?
C18 C22 1.424(18) . ?
C18 C19 1.44(2) . ?
C18 C23 1.503(18) . ?
C19 C20 1.44(2) . ?
C19 C24 1.508(19) . ?
C20 C21 1.330(17) . ?
C20 C25 1.49(2) . ?
C21 C22 1.380(17) . ?
C21 C26 1.503(18) . ?
C22 C27 1.504(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 Cl1 109.4(3) . 2_665 ?
C1 Pd1 Cl1 159.7(3) . . ?
Cl1 Pd1 Cl1 90.85(14) 2_665 . ?
C1 Pd1 Ru1 47.7(3) . . ?
Cl1 Pd1 Ru1 141.87(12) 2_665 . ?
Cl1 Pd1 Ru1 115.54(9) . . ?
C1 Pd1 Ru2 47.7(3) . . ?
Cl1 Pd1 Ru2 135.45(12) 2_665 . ?
Cl1 Pd1 Ru2 116.27(11) . . ?
Ru1 Pd1 Ru2 57.94(3) . . ?
N1 Ru1 C1 95.9(4) . . ?
N1 Ru1 C10 122.0(4) . . ?
C1 Ru1 C10 128.1(4) . . ?
N1 Ru1 C8 118.7(4) . . ?
C1 Ru1 C8 130.3(5) . . ?
C10 Ru1 C8 62.8(4) . . ?
N1 Ru1 C12 155.1(4) . . ?
C1 Ru1 C12 98.0(4) . . ?
C10 Ru1 C12 62.6(4) . . ?
C8 Ru1 C12 38.3(5) . . ?
N1 Ru1 C11 158.8(4) . . ?
C1 Ru1 C11 97.0(4) . . ?
C10 Ru1 C11 37.8(4) . . ?
C8 Ru1 C11 63.2(4) . . ?
C12 Ru1 C11 37.1(4) . . ?
N1 Ru1 C9 105.3(4) . . ?
C1 Ru1 C9 158.8(4) . . ?
C10 Ru1 C9 37.0(4) . . ?
C8 Ru1 C9 37.5(4) . . ?
C12 Ru1 C9 62.7(4) . . ?
C11 Ru1 C9 62.5(4) . . ?
N1 Ru1 Ru2 47.1(2) . . ?
C1 Ru1 Ru2 49.3(3) . . ?
C10 Ru1 Ru2 154.4(3) . . ?
C8 Ru1 Ru2 141.6(3) . . ?
C12 Ru1 Ru2 138.9(3) . . ?
C11 Ru1 Ru2 145.3(2) . . ?
C9 Ru1 Ru2 151.8(3) . . ?
N1 Ru1 Pd1 86.3(3) . . ?
C1 Ru1 Pd1 46.5(3) . . ?
C10 Ru1 Pd1 98.1(3) . . ?
C8 Ru1 Pd1 153.7(3) . . ?
C12 Ru1 Pd1 118.1(3) . . ?
C11 Ru1 Pd1 90.6(2) . . ?
C9 Ru1 Pd1 132.8(3) . . ?
Ru2 Ru1 Pd1 61.19(3) . . ?
N1 Ru2 C1 95.4(4) . . ?
N1 Ru2 C19 144.2(6) . . ?
C1 Ru2 C19 105.8(6) . . ?
N1 Ru2 C20 111.6(4) . . ?
C1 Ru2 C20 142.4(5) . . ?
C19 Ru2 C20 38.3(6) . . ?
N1 Ru2 C22 128.9(4) . . ?
C1 Ru2 C22 120.2(4) . . ?
C19 Ru2 C22 62.9(4) . . ?
C20 Ru2 C22 61.5(4) . . ?
N1 Ru2 C18 166.5(4) . . ?
C1 Ru2 C18 95.1(4) . . ?
C19 Ru2 C18 38.3(6) . . ?
C20 Ru2 C18 63.4(4) . . ?
C22 Ru2 C18 37.7(5) . . ?
N1 Ru2 C21 107.0(4) . . ?
C1 Ru2 C21 155.4(4) . . ?
C19 Ru2 C21 60.7(5) . . ?
C20 Ru2 C21 35.0(5) . . ?
C22 Ru2 C21 36.3(4) . . ?
C18 Ru2 C21 61.3(4) . . ?
N1 Ru2 Ru1 46.8(2) . . ?
C1 Ru2 Ru1 49.2(3) . . ?
C19 Ru2 Ru1 139.7(3) . . ?
C20 Ru2 Ru1 144.2(3) . . ?
C22 Ru2 Ru1 152.9(3) . . ?
C18 Ru2 Ru1 144.3(3) . . ?
C21 Ru2 Ru1 153.7(3) . . ?
N1 Ru2 Pd1 85.8(3) . . ?
C1 Ru2 Pd1 46.3(3) . . ?
C19 Ru2 Pd1 129.6(5) . . ?
C20 Ru2 Pd1 154.9(3) . . ?
C22 Ru2 Pd1 93.5(3) . . ?
C18 Ru2 Pd1 95.5(4) . . ?
C21 Ru2 Pd1 124.2(3) . . ?
Ru1 Ru2 Pd1 60.87(3) . . ?
Pd1 Cl1 Pd1 89.15(14) 2_665 . ?
C2 N1 Ru1 137.1(6) . . ?
C2 N1 Ru2 136.2(6) . . ?
Ru1 N1 Ru2 86.1(3) . . ?
Pd1 C1 Ru1 85.8(5) . . ?
Pd1 C1 Ru2 86.0(5) . . ?
Ru1 C1 Ru2 81.5(4) . . ?
C3 C2 C7 119.8(10) . . ?
C3 C2 N1 122.0(11) . . ?
C7 C2 N1 118.1(10) . . ?
C4 C3 C2 118.7(13) . . ?
C3 C4 C5 121.4(13) . . ?
C6 C5 C4 120.1(12) . . ?
C5 C6 C7 120.2(14) . . ?
C6 C7 C2 119.8(12) . . ?
C9 C8 C12 106.8(9) . . ?
C9 C8 C13 125.5(14) . . ?
C12 C8 C13 127.4(14) . . ?
C9 C8 Ru1 72.0(5) . . ?
C12 C8 Ru1 71.1(5) . . ?
C13 C8 Ru1 127.2(8) . . ?
C10 C9 C8 108.4(9) . . ?
C10 C9 C14 125.6(13) . . ?
C8 C9 C14 126.0(13) . . ?
C10 C9 Ru1 70.2(5) . . ?
C8 C9 Ru1 70.5(5) . . ?
C14 C9 Ru1 124.7(8) . . ?
C9 C10 C11 109.0(9) . . ?
C9 C10 C15 125.8(12) . . ?
C11 C10 C15 125.1(11) . . ?
C9 C10 Ru1 72.8(6) . . ?
C11 C10 Ru1 71.9(5) . . ?
C15 C10 Ru1 124.9(7) . . ?
C12 C11 C10 107.6(9) . . ?
C12 C11 C16 125.9(11) . . ?
C10 C11 C16 126.4(11) . . ?
C12 C11 Ru1 71.5(6) . . ?
C10 C11 Ru1 70.3(5) . . ?
C16 C11 Ru1 126.9(7) . . ?
C11 C12 C8 108.2(9) . . ?
C11 C12 C17 125.4(13) . . ?
C8 C12 C17 126.2(13) . . ?
C11 C12 Ru1 71.4(5) . . ?
C8 C12 Ru1 70.5(6) . . ?
C17 C12 Ru1 127.1(8) . . ?
C22 C18 C19 105.9(10) . . ?
C22 C18 C23 124.7(19) . . ?
C19 C18 C23 129.4(19) . . ?
C22 C18 Ru2 70.8(6) . . ?
C19 C18 Ru2 70.2(6) . . ?
C23 C18 Ru2 123.9(9) . . ?
C20 C19 C18 106.8(10) . . ?
C20 C19 C24 130(2) . . ?
C18 C19 C24 123(2) . . ?
C20 C19 Ru2 71.3(6) . . ?
C18 C19 Ru2 71.5(6) . . ?
C24 C19 Ru2 126.0(9) . . ?
C21 C20 C19 107.5(12) . . ?
C21 C20 C25 132.6(18) . . ?
C19 C20 C25 119.7(17) . . ?
C21 C20 Ru2 73.7(7) . . ?
C19 C20 Ru2 70.5(7) . . ?
C25 C20 Ru2 124.6(10) . . ?
C20 C21 C22 112.2(12) . . ?
C20 C21 C26 125.8(16) . . ?
C22 C21 C26 122.0(15) . . ?
C20 C21 Ru2 71.4(7) . . ?
C22 C21 Ru2 70.7(6) . . ?
C26 C21 Ru2 123.9(8) . . ?
C21 C22 C18 107.4(10) . . ?
C21 C22 C27 123.8(15) . . ?
C18 C22 C27 128.5(15) . . ?
C21 C22 Ru2 73.0(6) . . ?
C18 C22 Ru2 71.5(6) . . ?
C27 C22 Ru2 126.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         6.445
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.186

#===END