#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:56:31 +0100 (vie 25 de mar de 2016) $
#$Revision: 179871 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/67/7016700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016700
loop_
_publ_author_name
'Petrov, Alex R.'
'Bannenberg, Thomas'
'Daniliuc, Constantin G.'
'Jones, Peter G.'
'Tamm, Matthias'
_publ_section_title
;
 The use of 1,2-dipiperidinoacetylene for the preparation of
 monometallic diaminoacetylene and homo- or heterobimetallic
 diaminodicarbene ruthenium(ii) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10503
_journal_page_last               10512
_journal_paper_doi               10.1039/c1dt10606f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C68 H84 Cl16 N6 P2 Pd2 Ru2'
_chemical_formula_weight         2029.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.226(2)
_cell_angle_beta                 110.213(2)
_cell_angle_gamma                98.865(2)
_cell_formula_units_Z            3
_cell_length_a                   17.1006(4)
_cell_length_b                   18.8239(4)
_cell_length_c                   21.0090(6)
_cell_measurement_reflns_used    51586
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3300
_cell_measurement_theta_min      2.2047
_cell_volume                     6211.5(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            196062
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    'methyls rigid and other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         25393
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                17593
_reflns_number_total             25393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10606f.txt
_cod_data_source_block           pet13
_cod_database_code               7016700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ru1 Ru 0.089883(15) 0.657010(13) 0.314024(12) 0.01382(6) Uani 1 1 d .
Ru2 Ru -0.118275(15) 0.665350(13) 0.341189(12) 0.01460(6) Uani 1 1 d .
Ru3 Ru 0.896717(15) 1.004366(14) 1.013223(12) 0.01511(6) Uani 1 1 d .
Pd1 Pd 0.224101(15) 0.832501(13) 0.316758(12) 0.01891(6) Uani 1 1 d .
Pd2 Pd -0.239864(16) 0.479295(14) 0.331371(13) 0.02345(7) Uani 1 1 d .
Pd3 Pd 0.755301(15) 0.824199(14) 0.979683(13) 0.02112(6) Uani 1 1 d .
Cl1 Cl 0.35838(5) 0.89267(5) 0.38584(4) 0.0368(2) Uani 1 1 d .
Cl2 Cl 0.23423(6) 0.88755(5) 0.22109(4) 0.0343(2) Uani 1 1 d .
Cl3 Cl 0.08588(5) 0.76721(4) 0.25861(4) 0.01951(17) Uani 1 1 d .
Cl4 Cl -0.06595(5) 0.61219(4) 0.25624(4) 0.02052(17) Uani 1 1 d .
Cl5 Cl 0.03512(5) 0.71722(4) 0.39264(4) 0.02107(18) Uani 1 1 d .
Cl6 Cl -0.10645(5) 0.55252(4) 0.39149(4) 0.02164(18) Uani 1 1 d .
Cl7 Cl -0.37024(6) 0.41328(5) 0.26036(5) 0.0446(3) Uani 1 1 d .
Cl8 Cl -0.23871(6) 0.40933(5) 0.42155(5) 0.0447(3) Uani 1 1 d .
Cl9 Cl 0.61753(6) 0.78067(5) 0.90618(5) 0.0393(2) Uani 1 1 d .
Cl10 Cl 0.74810(6) 0.73661(5) 1.05440(5) 0.0408(2) Uani 1 1 d .
Cl11 Cl 0.89276(5) 0.88299(4) 1.04775(4) 0.02116(17) Uani 1 1 d .
Cl12 Cl 1.05167(5) 1.04061(4) 1.07451(4) 0.02171(18) Uani 1 1 d .
N1 N 0.28061(16) 0.67369(14) 0.39794(12) 0.0211(6) Uani 1 1 d .
N2 N 0.21546(15) 0.80473(14) 0.44918(12) 0.0199(6) Uani 1 1 d .
N3 N -0.31321(16) 0.64204(14) 0.27301(12) 0.0221(6) Uani 1 1 d .
N4 N -0.24659(16) 0.52742(14) 0.20047(13) 0.0210(6) Uani 1 1 d .
N5 N 0.09207(16) 0.57558(14) 0.36878(12) 0.0210(6) Uani 1 1 d .
N6 N -0.12945(16) 0.74919(14) 0.28794(12) 0.0205(6) Uani 1 1 d .
N7 N 0.76475(15) 0.88230(14) 0.85819(12) 0.0200(6) Uani 1 1 d .
N8 N 0.70766(16) 1.00257(14) 0.93344(12) 0.0211(6) Uani 1 1 d .
N9 N 0.90275(16) 1.09803(15) 0.97473(12) 0.0211(6) Uani 1 1 d .
P1 P 0.10646(5) 0.58570(4) 0.22657(4) 0.01756(18) Uani 1 1 d .
P2 P -0.12816(5) 0.73076(5) 0.43483(4) 0.01866(19) Uani 1 1 d .
P3 P 0.88419(5) 1.05529(5) 1.11198(4) 0.01845(18) Uani 1 1 d .
C1 C 0.21806(18) 0.77874(17) 0.39116(14) 0.0163(7) Uani 1 1 d .
C2 C 0.21073(18) 0.70015(16) 0.37232(14) 0.0151(7) Uani 1 1 d .
C3 C 0.2158(2) 0.76242(19) 0.50664(15) 0.0266(8) Uani 1 1 d .
H3A H 0.2229 0.7124 0.4952 0.032 Uiso 1 1 calc R
H3B H 0.1607 0.7594 0.5131 0.032 Uiso 1 1 calc R
C4 C 0.2875(2) 0.7985(2) 0.57254(16) 0.0333(9) Uani 1 1 d .
H4A H 0.3427 0.7967 0.5677 0.040 Uiso 1 1 calc R
H4B H 0.2846 0.7716 0.6107 0.040 Uiso 1 1 calc R
C5 C 0.2813(2) 0.8772(2) 0.58894(18) 0.0417(10) Uani 1 1 d .
H5A H 0.2289 0.8789 0.5987 0.050 Uiso 1 1 calc R
H5B H 0.3305 0.9008 0.6302 0.050 Uiso 1 1 calc R
C6 C 0.2800(2) 0.9180(2) 0.52899(17) 0.0381(10) Uani 1 1 d .
H6A H 0.2726 0.9681 0.5392 0.046 Uiso 1 1 calc R
H6B H 0.3350 0.9207 0.5225 0.046 Uiso 1 1 calc R
C7 C 0.2090(2) 0.88102(18) 0.46390(17) 0.0283(8) Uani 1 1 d .
H7A H 0.1537 0.8828 0.4686 0.034 Uiso 1 1 calc R
H7B H 0.2118 0.9071 0.4253 0.034 Uiso 1 1 calc R
C8 C 0.36228(19) 0.71779(19) 0.44621(16) 0.0282(8) Uani 1 1 d .
H8A H 0.3741 0.7028 0.4923 0.034 Uiso 1 1 calc R
H8B H 0.3577 0.7696 0.4496 0.034 Uiso 1 1 calc R
C9 C 0.4354(2) 0.7086(2) 0.42262(19) 0.0356(9) Uani 1 1 d .
H9A H 0.4262 0.7275 0.3784 0.043 Uiso 1 1 calc R
H9B H 0.4893 0.7369 0.4566 0.043 Uiso 1 1 calc R
C10 C 0.4417(2) 0.6289(2) 0.41437(19) 0.0408(10) Uani 1 1 d .
H10A H 0.4878 0.6232 0.3972 0.049 Uiso 1 1 calc R
H10B H 0.4551 0.6107 0.4592 0.049 Uiso 1 1 calc R
C11 C 0.3576(2) 0.5855(2) 0.36403(18) 0.0382(10) Uani 1 1 d .
H11A H 0.3604 0.5333 0.3604 0.046 Uiso 1 1 calc R
H11B H 0.3473 0.6008 0.3182 0.046 Uiso 1 1 calc R
C12 C 0.2843(2) 0.59670(18) 0.38676(17) 0.0281(8) Uani 1 1 d .
H12A H 0.2302 0.5707 0.3514 0.034 Uiso 1 1 calc R
H12B H 0.2910 0.5757 0.4297 0.034 Uiso 1 1 calc R
C13 C -0.24009(19) 0.61996(17) 0.28916(14) 0.0165(7) Uani 1 1 d .
C14 C -0.24436(18) 0.54380(17) 0.26234(15) 0.0192(7) Uani 1 1 d .
C15 C -0.3200(2) 0.71748(18) 0.28879(17) 0.0280(8) Uani 1 1 d .
H15A H -0.3337 0.7404 0.2463 0.034 Uiso 1 1 calc R
H15B H -0.2645 0.7445 0.3215 0.034 Uiso 1 1 calc R
C16 C -0.3882(2) 0.7232(2) 0.31956(18) 0.0354(9) Uani 1 1 d .
H16A H -0.3700 0.7077 0.3657 0.043 Uiso 1 1 calc R
H16B H -0.3948 0.7744 0.3247 0.043 Uiso 1 1 calc R
C17 C -0.4733(2) 0.6762(2) 0.27483(19) 0.0397(10) Uani 1 1 d .
H17A H -0.5152 0.6782 0.2974 0.048 Uiso 1 1 calc R
H17B H -0.4949 0.6944 0.2302 0.048 Uiso 1 1 calc R
C18 C -0.4617(2) 0.5988(2) 0.26377(19) 0.0391(10) Uani 1 1 d .
H18A H -0.5166 0.5681 0.2340 0.047 Uiso 1 1 calc R
H18B H -0.4433 0.5800 0.3083 0.047 Uiso 1 1 calc R
C19 C -0.3961(2) 0.59422(19) 0.23088(17) 0.0302(9) Uani 1 1 d .
H19A H -0.3881 0.5434 0.2259 0.036 Uiso 1 1 calc R
H19B H -0.4167 0.6090 0.1846 0.036 Uiso 1 1 calc R
C20 C -0.2563(2) 0.57860(19) 0.14884(15) 0.0279(8) Uani 1 1 d .
H20A H -0.2039 0.5883 0.1382 0.033 Uiso 1 1 calc R
H20B H -0.2651 0.6252 0.1676 0.033 Uiso 1 1 calc R
C21 C -0.3316(2) 0.5464(2) 0.08389(16) 0.0373(10) Uani 1 1 d .
H21A H -0.3358 0.5796 0.0490 0.045 Uiso 1 1 calc R
H21B H -0.3845 0.5409 0.0938 0.045 Uiso 1 1 calc R
C22 C -0.3217(3) 0.4726(2) 0.05598(18) 0.0467(11) Uani 1 1 d .
H22A H -0.3728 0.4512 0.0153 0.056 Uiso 1 1 calc R
H22B H -0.2720 0.4787 0.0416 0.056 Uiso 1 1 calc R
C23 C -0.3099(3) 0.4223(2) 0.10981(18) 0.0448(11) Uani 1 1 d .
H23A H -0.2998 0.3758 0.0919 0.054 Uiso 1 1 calc R
H23B H -0.3624 0.4119 0.1203 0.054 Uiso 1 1 calc R
C24 C -0.2353(2) 0.45579(19) 0.17524(17) 0.0326(9) Uani 1 1 d .
H24A H -0.2312 0.4232 0.2107 0.039 Uiso 1 1 calc R
H24B H -0.1818 0.4613 0.1660 0.039 Uiso 1 1 calc R
C25 C 0.0904(2) 0.53015(19) 0.40125(16) 0.0275(8) Uani 1 1 d .
C26 C 0.0874(3) 0.4698(2) 0.44021(19) 0.0523(12) Uani 1 1 d .
H26A H 0.0327 0.4606 0.4464 0.063 Uiso 1 1 calc R
H26B H 0.1335 0.4818 0.4851 0.063 Uiso 1 1 calc R
H26C H 0.0941 0.4264 0.4154 0.063 Uiso 1 1 calc R
C27 C -0.1339(2) 0.79360(19) 0.25443(17) 0.0270(8) Uani 1 1 d .
C28 C -0.1383(3) 0.8523(2) 0.2130(2) 0.0604(13) Uani 1 1 d .
H28A H -0.1118 0.8986 0.2429 0.073 Uiso 1 1 calc R
H28B H -0.1978 0.8530 0.1865 0.073 Uiso 1 1 calc R
H28C H -0.1082 0.8449 0.1816 0.073 Uiso 1 1 calc R
C29 C 0.19248(19) 0.61285(18) 0.19551(15) 0.0211(7) Uani 1 1 d .
C30 C 0.2395(2) 0.68231(19) 0.21568(17) 0.0301(8) Uani 1 1 d .
H30 H 0.2311 0.7134 0.2495 0.036 Uiso 1 1 calc R
C31 C 0.2987(2) 0.7076(2) 0.1875(2) 0.0419(10) Uani 1 1 d .
H31 H 0.3296 0.7560 0.2013 0.050 Uiso 1 1 calc R
C32 C 0.3130(2) 0.6626(2) 0.13920(19) 0.0434(11) Uani 1 1 d .
H32 H 0.3543 0.6796 0.1203 0.052 Uiso 1 1 calc R
C33 C 0.2668(3) 0.5927(2) 0.1189(2) 0.0532(12) Uani 1 1 d .
H33 H 0.2763 0.5613 0.0859 0.064 Uiso 1 1 calc R
C34 C 0.2066(2) 0.5683(2) 0.14646(19) 0.0446(11) Uani 1 1 d .
H34 H 0.1744 0.5203 0.1316 0.054 Uiso 1 1 calc R
C35 C 0.1104(2) 0.49142(18) 0.24384(15) 0.0260(8) Uani 1 1 d .
C36 C 0.1816(3) 0.4607(2) 0.25437(19) 0.0417(10) Uani 1 1 d .
H36 H 0.2299 0.4871 0.2483 0.050 Uiso 1 1 calc R
C37 C 0.1832(3) 0.3922(2) 0.2735(2) 0.0660(15) Uani 1 1 d .
H37 H 0.2330 0.3722 0.2817 0.079 Uiso 1 1 calc R
C38 C 0.1130(4) 0.3530(2) 0.2808(2) 0.0709(16) Uani 1 1 d .
H38 H 0.1142 0.3057 0.2936 0.085 Uiso 1 1 calc R
C39 C 0.0407(3) 0.3818(2) 0.2698(2) 0.0545(13) Uani 1 1 d .
H39 H -0.0082 0.3545 0.2744 0.065 Uiso 1 1 calc R
C40 C 0.0406(3) 0.45105(19) 0.25196(17) 0.0359(9) Uani 1 1 d .
H40 H -0.0088 0.4714 0.2451 0.043 Uiso 1 1 calc R
C41 C 0.01579(19) 0.57137(17) 0.14442(15) 0.0191(7) Uani 1 1 d .
C42 C -0.0234(2) 0.62923(18) 0.12234(15) 0.0240(8) Uani 1 1 d .
H42 H -0.0048 0.6749 0.1506 0.029 Uiso 1 1 calc R
C43 C -0.0893(2) 0.6211(2) 0.05946(16) 0.0305(9) Uani 1 1 d .
H43 H -0.1157 0.6610 0.0451 0.037 Uiso 1 1 calc R
C44 C -0.1162(2) 0.5557(2) 0.01814(17) 0.0355(9) Uani 1 1 d .
H44 H -0.1615 0.5502 -0.0248 0.043 Uiso 1 1 calc R
C45 C -0.0776(2) 0.4976(2) 0.03888(17) 0.0372(9) Uani 1 1 d .
H45 H -0.0958 0.4523 0.0100 0.045 Uiso 1 1 calc R
C46 C -0.0126(2) 0.50574(19) 0.10173(16) 0.0287(8) Uani 1 1 d .
H46 H 0.0132 0.4655 0.1160 0.034 Uiso 1 1 calc R
C47 C -0.0336(2) 0.74364(19) 0.51468(15) 0.0235(8) Uani 1 1 d .
C48 C 0.0101(2) 0.6875(2) 0.53242(16) 0.0282(8) Uani 1 1 d .
H48 H -0.0061 0.6437 0.5016 0.034 Uiso 1 1 calc R
C49 C 0.0774(2) 0.6943(2) 0.59464(17) 0.0363(10) Uani 1 1 d .
H49 H 0.1067 0.6554 0.6062 0.044 Uiso 1 1 calc R
C50 C 0.1008(2) 0.7575(2) 0.63899(17) 0.0422(11) Uani 1 1 d .
H50 H 0.1465 0.7623 0.6816 0.051 Uiso 1 1 calc R
C51 C 0.0589(2) 0.8143(2) 0.62234(18) 0.0454(11) Uani 1 1 d .
H51 H 0.0760 0.8582 0.6531 0.055 Uiso 1 1 calc R
C52 C -0.0079(2) 0.8072(2) 0.56073(17) 0.0354(9) Uani 1 1 d .
H52 H -0.0368 0.8465 0.5496 0.042 Uiso 1 1 calc R
C53 C -0.1337(2) 0.82582(18) 0.42205(15) 0.0242(8) Uani 1 1 d .
C54 C -0.0635(2) 0.86843(19) 0.41573(18) 0.0346(9) Uani 1 1 d .
H54 H -0.0138 0.8490 0.4213 0.042 Uiso 1 1 calc R
C55 C -0.0652(3) 0.9385(2) 0.4014(2) 0.0517(11) Uani 1 1 d .
H55 H -0.0164 0.9674 0.3981 0.062 Uiso 1 1 calc R
C56 C -0.1377(3) 0.9667(2) 0.3919(2) 0.0635(14) Uani 1 1 d .
H56 H -0.1391 1.0149 0.3817 0.076 Uiso 1 1 calc R
C57 C -0.2074(3) 0.9249(2) 0.3972(2) 0.0515(12) Uani 1 1 d .
H57 H -0.2575 0.9442 0.3900 0.062 Uiso 1 1 calc R
C58 C -0.2062(2) 0.8550(2) 0.41292(17) 0.0357(9) Uani 1 1 d .
H58 H -0.2546 0.8270 0.4175 0.043 Uiso 1 1 calc R
C59 C -0.2100(2) 0.69932(19) 0.46955(15) 0.0236(8) Uani 1 1 d .
C60 C -0.2536(2) 0.62833(19) 0.45075(17) 0.0281(8) Uani 1 1 d .
H60 H -0.2452 0.5980 0.4164 0.034 Uiso 1 1 calc R
C61 C -0.3094(2) 0.6010(2) 0.48166(19) 0.0398(10) Uani 1 1 d .
H61 H -0.3383 0.5519 0.4689 0.048 Uiso 1 1 calc R
C62 C -0.3233(2) 0.6445(2) 0.5305(2) 0.0463(11) Uani 1 1 d .
H62 H -0.3624 0.6256 0.5509 0.056 Uiso 1 1 calc R
C63 C -0.2806(2) 0.7152(2) 0.55003(19) 0.0464(11) Uani 1 1 d .
H63 H -0.2905 0.7453 0.5837 0.056 Uiso 1 1 calc R
C64 C -0.2229(2) 0.7431(2) 0.52059(17) 0.0370(10) Uani 1 1 d .
H64 H -0.1924 0.7916 0.5351 0.044 Uiso 1 1 calc R
C65 C 0.76277(18) 0.89640(17) 0.91885(15) 0.0181(7) Uani 1 1 d .
C66 C 0.77447(19) 0.97193(17) 0.95155(14) 0.0173(7) Uani 1 1 d .
C67 C 0.7686(2) 0.80922(18) 0.82984(16) 0.0280(8) Uani 1 1 d .
H67A H 0.7636 0.7745 0.8620 0.034 Uiso 1 1 calc R
H67B H 0.8242 0.8103 0.8247 0.034 Uiso 1 1 calc R
C68 C 0.6981(2) 0.78402(19) 0.76095(16) 0.0337(9) Uani 1 1 d .
H68A H 0.6427 0.7768 0.7670 0.040 Uiso 1 1 calc R
H68B H 0.7049 0.7368 0.7414 0.040 Uiso 1 1 calc R
C69 C 0.6991(2) 0.83899(19) 0.71149(17) 0.0353(9) Uani 1 1 d .
H69A H 0.7518 0.8423 0.7013 0.042 Uiso 1 1 calc R
H69B H 0.6502 0.8228 0.6680 0.042 Uiso 1 1 calc R
C70 C 0.6946(2) 0.91271(19) 0.74232(15) 0.0317(9) Uani 1 1 d .
H70A H 0.6396 0.9102 0.7488 0.038 Uiso 1 1 calc R
H70B H 0.6978 0.9485 0.7106 0.038 Uiso 1 1 calc R
C71 C 0.7668(2) 0.93725(18) 0.81079(15) 0.0255(8) Uani 1 1 d .
H71A H 0.8218 0.9437 0.8039 0.031 Uiso 1 1 calc R
H71B H 0.7615 0.9845 0.8312 0.031 Uiso 1 1 calc R
C72 C 0.6230(2) 0.96725(19) 0.88228(16) 0.0303(9) Uani 1 1 d .
H72A H 0.6242 0.9165 0.8673 0.036 Uiso 1 1 calc R
H72B H 0.6098 0.9931 0.8416 0.036 Uiso 1 1 calc R
C73 C 0.5545(2) 0.9682(2) 0.91255(19) 0.0393(10) Uani 1 1 d .
H73A H 0.5651 0.9387 0.9508 0.047 Uiso 1 1 calc R
H73B H 0.4986 0.9461 0.8772 0.047 Uiso 1 1 calc R
C74 C 0.5525(2) 1.0451(2) 0.93870(19) 0.0406(10) Uani 1 1 d .
H74A H 0.5104 1.0439 0.9614 0.049 Uiso 1 1 calc R
H74B H 0.5353 1.0732 0.8998 0.049 Uiso 1 1 calc R
C75 C 0.6402(2) 1.0817(2) 0.98952(18) 0.0364(9) Uani 1 1 d .
H75A H 0.6397 1.1331 1.0028 0.044 Uiso 1 1 calc R
H75B H 0.6534 1.0577 1.0313 0.044 Uiso 1 1 calc R
C76 C 0.7092(2) 1.07810(18) 0.95970(17) 0.0299(8) Uani 1 1 d .
H76A H 0.7008 1.1081 0.9220 0.036 Uiso 1 1 calc R
H76B H 0.7654 1.0983 0.9955 0.036 Uiso 1 1 calc R
C77 C 0.9112(2) 1.14895(19) 0.95021(16) 0.0251(8) Uani 1 1 d .
C78 C 0.9249(3) 1.2161(2) 0.92192(19) 0.0470(11) Uani 1 1 d .
H78A H 0.9335 1.2576 0.9562 0.056 Uiso 1 1 calc R
H78B H 0.8752 1.2172 0.8812 0.056 Uiso 1 1 calc R
H78C H 0.9753 1.2187 0.9093 0.056 Uiso 1 1 calc R
C79 C 0.79786(19) 1.01718(19) 1.14010(16) 0.0231(8) Uani 1 1 d .
C80 C 0.7372(2) 0.95806(18) 1.10153(16) 0.0256(8) Uani 1 1 d .
H80 H 0.7394 0.9378 1.0595 0.031 Uiso 1 1 calc R
C81 C 0.6731(2) 0.9277(2) 1.12310(19) 0.0372(9) Uani 1 1 d .
H81 H 0.6321 0.8866 1.0963 0.045 Uiso 1 1 calc R
C82 C 0.6691(2) 0.9573(3) 1.1834(2) 0.0520(12) Uani 1 1 d .
H82 H 0.6250 0.9369 1.1981 0.062 Uiso 1 1 calc R
C83 C 0.7292(3) 1.0169(3) 1.2226(2) 0.0530(12) Uani 1 1 d .
H83 H 0.7260 1.0377 1.2640 0.064 Uiso 1 1 calc R
C84 C 0.7938(2) 1.0460(2) 1.20167(17) 0.0389(10) Uani 1 1 d .
H84 H 0.8358 1.0861 1.2294 0.047 Uiso 1 1 calc R
C85 C 0.97574(19) 1.05565(18) 1.19148(15) 0.0222(8) Uani 1 1 d .
C86 C 1.0098(2) 0.99328(19) 1.20303(16) 0.0273(8) Uani 1 1 d .
H86 H 0.9882 0.9522 1.1686 0.033 Uiso 1 1 calc R
C87 C 1.0749(2) 0.9898(2) 1.26423(18) 0.0379(10) Uani 1 1 d .
H87 H 1.0971 0.9465 1.2715 0.046 Uiso 1 1 calc R
C88 C 1.1069(2) 1.0493(2) 1.31414(18) 0.0407(10) Uani 1 1 d .
H88 H 1.1511 1.0473 1.3561 0.049 Uiso 1 1 calc R
C89 C 1.0745(2) 1.1115(2) 1.30301(18) 0.0420(10) Uani 1 1 d .
H89 H 1.0970 1.1526 1.3374 0.050 Uiso 1 1 calc R
C90 C 1.0093(2) 1.1152(2) 1.24221(16) 0.0329(9) Uani 1 1 d .
H90 H 0.9876 1.1587 1.2354 0.039 Uiso 1 1 calc R
C91 C 0.8820(2) 1.15264(18) 1.11448(15) 0.0238(8) Uani 1 1 d .
C92 C 0.9502(2) 1.19832(19) 1.10829(16) 0.0324(9) Uani 1 1 d .
H92 H 0.9971 1.1791 1.1051 0.039 Uiso 1 1 calc R
C93 C 0.9502(3) 1.2716(2) 1.10670(19) 0.0485(11) Uani 1 1 d .
H93 H 0.9972 1.3024 1.1026 0.058 Uiso 1 1 calc R
C94 C 0.8821(3) 1.3001(2) 1.1110(2) 0.0602(13) Uani 1 1 d .
H94 H 0.8819 1.3505 1.1098 0.072 Uiso 1 1 calc R
C95 C 0.8152(3) 1.2554(2) 1.1171(2) 0.0593(13) Uani 1 1 d .
H95 H 0.7683 1.2748 1.1200 0.071 Uiso 1 1 calc R
C96 C 0.8145(2) 1.1825(2) 1.11915(18) 0.0368(9) Uani 1 1 d .
H96 H 0.7674 1.1523 1.1238 0.044 Uiso 1 1 calc R
C97 C 0.4658(4) 0.8960(3) 0.2807(3) 0.0920(18) Uiso 1 1 d .
H97A H 0.4101 0.9112 0.2633 0.110 Uiso 1 1 calc R
H97B H 0.4636 0.8626 0.3145 0.110 Uiso 1 1 calc R
Cl13 Cl 0.48118(8) 0.84970(8) 0.21325(7) 0.0789(4) Uani 1 1 d U
Cl14 Cl 0.53913(13) 0.96755(13) 0.31920(14) 0.2151(15) Uani 1 1 d U
C98 C 0.5679(3) 0.9289(2) 0.5184(2) 0.0553(12) Uiso 1 1 d .
H98A H 0.5258 0.9296 0.4723 0.066 Uiso 1 1 calc R
H98B H 0.5940 0.9797 0.5393 0.066 Uiso 1 1 calc R
Cl15 Cl 0.64618(10) 0.88327(9) 0.51080(10) 0.1072(6) Uani 1 1 d U
Cl16 Cl 0.51653(7) 0.88728(7) 0.56851(6) 0.0680(4) Uani 1 1 d U
C99 C 0.4726(4) 0.6195(3) 0.6321(3) 0.0896(18) Uiso 1 1 d .
H99A H 0.4099 0.6114 0.6108 0.108 Uiso 1 1 calc R
H99B H 0.4878 0.6230 0.6823 0.108 Uiso 1 1 calc R
Cl17 Cl 0.51453(8) 0.69961(7) 0.61292(7) 0.0794(4) Uani 1 1 d U
Cl18 Cl 0.50714(11) 0.54673(8) 0.60462(13) 0.1436(9) Uani 1 1 d U
C100 C 0.4164(3) 0.7765(3) 0.7738(2) 0.0685(14) Uiso 1 1 d .
H10C H 0.4583 0.7702 0.8183 0.082 Uiso 1 1 calc R
H10D H 0.3964 0.7289 0.7444 0.082 Uiso 1 1 calc R
Cl19 Cl 0.46434(9) 0.83751(10) 0.73576(7) 0.1037(6) Uani 1 1 d U
Cl20 Cl 0.33141(9) 0.80510(12) 0.78722(8) 0.1284(8) Uani 1 1 d U
C101 C 0.5962(4) 0.6002(4) 0.8667(4) 0.133(3) Uiso 1 1 d .
H10E H 0.6194 0.6431 0.9025 0.160 Uiso 1 1 calc R
H10F H 0.5472 0.6120 0.8301 0.160 Uiso 1 1 calc R
Cl21 Cl 0.44787(9) 0.76418(9) 0.97059(9) 0.1021(5) Uani 1 1 d U
Cl22 Cl 0.52169(13) 0.70301(17) 1.09074(10) 0.1968(14) Uani 1 1 d U
C102 C 0.5229(3) 0.7140(2) 1.0124(2) 0.0582(12) Uiso 1 1 d .
H10G H 0.5108 0.6658 0.9849 0.070 Uiso 1 1 calc R
H10H H 0.5800 0.7392 1.0166 0.070 Uiso 1 1 calc R
Cl23 Cl 0.67406(16) 0.59075(11) 0.83171(12) 0.1601(9) Uani 1 1 d U
Cl24 Cl 0.56006(10) 0.53549(9) 0.89971(7) 0.1024(5) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Ru1 C2 90.61(11) . .
N5 Ru1 P1 91.91(8) . .
C2 Ru1 P1 101.67(9) . .
N5 Ru1 Cl3 172.69(7) . .
C2 Ru1 Cl3 87.58(9) . .
P1 Ru1 Cl3 95.39(3) . .
N5 Ru1 Cl5 85.97(8) . .
C2 Ru1 Cl5 92.56(8) . .
P1 Ru1 Cl5 165.64(3) . .
Cl3 Ru1 Cl5 87.03(3) . .
N5 Ru1 Cl4 87.89(8) . .
C2 Ru1 Cl4 171.09(8) . .
P1 Ru1 Cl4 87.16(3) . .
Cl3 Ru1 Cl4 92.81(3) . .
Cl5 Ru1 Cl4 78.57(2) . .
N6 Ru2 C13 90.96(11) . .
N6 Ru2 P2 92.62(7) . .
C13 Ru2 P2 101.24(9) . .
N6 Ru2 Cl6 171.94(7) . .
C13 Ru2 Cl6 86.30(9) . .
P2 Ru2 Cl6 95.35(3) . .
N6 Ru2 Cl5 86.96(7) . .
C13 Ru2 Cl5 173.09(8) . .
P2 Ru2 Cl5 85.44(3) . .
Cl6 Ru2 Cl5 94.87(3) . .
N6 Ru2 Cl4 85.91(7) . .
C13 Ru2 Cl4 94.65(8) . .
P2 Ru2 Cl4 164.06(3) . .
Cl6 Ru2 Cl4 86.76(3) . .
Cl5 Ru2 Cl4 78.63(2) . .
N9 Ru3 C66 91.04(11) . .
N9 Ru3 P3 93.89(7) . .
C66 Ru3 P3 101.79(9) . .
N9 Ru3 Cl11 172.68(7) . .
C66 Ru3 Cl11 88.11(9) . .
P3 Ru3 Cl11 93.40(3) . .
N9 Ru3 Cl12 85.74(7) . 2_777
C66 Ru3 Cl12 92.66(9) . 2_777
P3 Ru3 Cl12 165.54(3) . 2_777
Cl11 Ru3 Cl12 87.04(3) . 2_777
N9 Ru3 Cl12 86.84(8) . .
C66 Ru3 Cl12 171.97(9) . .
P3 Ru3 Cl12 86.09(3) . .
Cl11 Ru3 Cl12 93.02(3) . .
Cl12 Ru3 Cl12 79.46(3) 2_777 .
C1 Pd1 Cl1 89.35(9) . .
C1 Pd1 Cl3 84.04(8) . .
Cl1 Pd1 Cl3 173.14(3) . .
C1 Pd1 Cl2 174.32(9) . .
Cl1 Pd1 Cl2 91.87(3) . .
Cl3 Pd1 Cl2 94.90(3) . .
C14 Pd2 Cl7 89.08(9) . .
C14 Pd2 Cl6 84.12(9) . .
Cl7 Pd2 Cl6 172.90(3) . .
C14 Pd2 Cl8 174.33(9) . .
Cl7 Pd2 Cl8 91.93(4) . .
Cl6 Pd2 Cl8 95.04(3) . .
C65 Pd3 Cl9 87.78(9) . .
C65 Pd3 Cl11 84.98(9) . .
Cl9 Pd3 Cl11 172.19(3) . .
C65 Pd3 Cl10 179.28(9) . .
Cl9 Pd3 Cl10 92.91(3) . .
Cl11 Pd3 Cl10 94.34(3) . .
Pd1 Cl3 Ru1 101.27(3) . .
Ru2 Cl4 Ru1 100.64(3) . .
Ru1 Cl5 Ru2 101.80(3) . .
Pd2 Cl6 Ru2 102.69(3) . .
Pd3 Cl11 Ru3 101.99(3) . .
Ru3 Cl12 Ru3 100.54(3) 2_777 .
C2 N1 C12 123.8(3) . .
C2 N1 C8 123.4(3) . .
C12 N1 C8 112.5(2) . .
C1 N2 C7 122.0(3) . .
C1 N2 C3 125.3(3) . .
C7 N2 C3 112.7(2) . .
C13 N3 C15 123.2(3) . .
C13 N3 C19 123.0(3) . .
C15 N3 C19 113.5(2) . .
C14 N4 C24 122.7(3) . .
C14 N4 C20 124.6(3) . .
C24 N4 C20 112.7(3) . .
C25 N5 Ru1 176.5(3) . .
C27 N6 Ru2 174.7(3) . .
C65 N7 C67 122.6(3) . .
C65 N7 C71 124.5(3) . .
C67 N7 C71 112.8(2) . .
C66 N8 C76 123.3(3) . .
C66 N8 C72 124.4(3) . .
C76 N8 C72 112.2(2) . .
C77 N9 Ru3 173.5(3) . .
C29 P1 C35 105.81(16) . .
C29 P1 C41 99.04(14) . .
C35 P1 C41 101.11(15) . .
C29 P1 Ru1 121.56(11) . .
C35 P1 Ru1 112.40(11) . .
C41 P1 Ru1 114.32(10) . .
C59 P2 C53 106.52(15) . .
C59 P2 C47 98.79(14) . .
C53 P2 C47 100.53(15) . .
C59 P2 Ru2 121.38(11) . .
C53 P2 Ru2 111.62(10) . .
C47 P2 Ru2 115.39(11) . .
C91 P3 C79 104.73(16) . .
C91 P3 C85 100.73(15) . .
C79 P3 C85 99.03(14) . .
C91 P3 Ru3 113.41(10) . .
C79 P3 Ru3 121.45(11) . .
C85 P3 Ru3 114.68(10) . .
N2 C1 C2 121.7(3) . .
N2 C1 Pd1 126.9(2) . .
C2 C1 Pd1 111.3(2) . .
N1 C2 C1 116.4(3) . .
N1 C2 Ru1 134.5(2) . .
C1 C2 Ru1 109.02(19) . .
N2 C3 C4 110.5(3) . .
C3 C4 C5 110.7(3) . .
C6 C5 C4 110.2(3) . .
C7 C6 C5 111.3(3) . .
N2 C7 C6 110.9(3) . .
N1 C8 C9 111.3(3) . .
C10 C9 C8 110.4(3) . .
C11 C10 C9 109.2(3) . .
C10 C11 C12 111.2(3) . .
N1 C12 C11 112.0(3) . .
N3 C13 C14 115.9(3) . .
N3 C13 Ru2 135.6(2) . .
C14 C13 Ru2 108.5(2) . .
N4 C14 C13 120.4(3) . .
N4 C14 Pd2 127.7(2) . .
C13 C14 Pd2 111.9(2) . .
N3 C15 C16 112.2(3) . .
C17 C16 C15 111.5(3) . .
C18 C17 C16 109.0(3) . .
C17 C18 C19 111.1(3) . .
N3 C19 C18 111.0(3) . .
N4 C20 C21 110.0(3) . .
C20 C21 C22 110.7(3) . .
C23 C22 C21 110.5(3) . .
C22 C23 C24 111.2(3) . .
N4 C24 C23 110.3(3) . .
N5 C25 C26 177.5(4) . .
N6 C27 C28 178.3(4) . .
C30 C29 C34 118.3(3) . .
C30 C29 P1 119.2(2) . .
C34 C29 P1 122.1(3) . .
C29 C30 C31 121.0(3) . .
C30 C31 C32 120.3(4) . .
C33 C32 C31 119.3(3) . .
C32 C33 C34 120.1(4) . .
C33 C34 C29 121.0(4) . .
C40 C35 C36 118.1(3) . .
C40 C35 P1 118.1(3) . .
C36 C35 P1 123.6(3) . .
C37 C36 C35 120.9(4) . .
C38 C37 C36 120.0(4) . .
C37 C38 C39 120.5(4) . .
C38 C39 C40 118.9(4) . .
C35 C40 C39 121.7(4) . .
C46 C41 C42 118.1(3) . .
C46 C41 P1 122.5(3) . .
C42 C41 P1 119.4(2) . .
C43 C42 C41 120.8(3) . .
C44 C43 C42 120.1(3) . .
C43 C44 C45 120.1(3) . .
C46 C45 C44 119.7(3) . .
C45 C46 C41 121.3(3) . .
C48 C47 C52 118.0(3) . .
C48 C47 P2 120.3(3) . .
C52 C47 P2 121.6(3) . .
C47 C48 C49 121.1(3) . .
C50 C49 C48 119.4(4) . .
C49 C50 C51 120.6(3) . .
C50 C51 C52 119.7(4) . .
C51 C52 C47 121.2(4) . .
C54 C53 C58 118.7(3) . .
C54 C53 P2 117.4(3) . .
C58 C53 P2 123.6(3) . .
C55 C54 C53 120.7(4) . .
C54 C55 C56 120.0(4) . .
C57 C56 C55 119.7(4) . .
C56 C57 C58 121.0(4) . .
C57 C58 C53 119.8(4) . .
C60 C59 C64 118.9(3) . .
C60 C59 P2 119.3(3) . .
C64 C59 P2 121.4(3) . .
C59 C60 C61 120.4(3) . .
C62 C61 C60 120.5(4) . .
C61 C62 C63 120.0(4) . .
C62 C63 C64 120.3(4) . .
C63 C64 C59 119.8(4) . .
N7 C65 C66 121.9(3) . .
N7 C65 Pd3 124.8(2) . .
C66 C65 Pd3 113.0(2) . .
N8 C66 C65 116.6(3) . .
N8 C66 Ru3 134.9(2) . .
C65 C66 Ru3 108.5(2) . .
N7 C67 C68 111.0(3) . .
C67 C68 C69 111.3(3) . .
C70 C69 C68 110.2(3) . .
C69 C70 C71 110.7(3) . .
N7 C71 C70 110.1(3) . .
N8 C72 C73 110.8(3) . .
C72 C73 C74 111.3(3) . .
C73 C74 C75 109.9(3) . .
C76 C75 C74 112.0(3) . .
N8 C76 C75 111.3(3) . .
N9 C77 C78 177.2(4) . .
C80 C79 C84 118.7(3) . .
C80 C79 P3 120.5(2) . .
C84 C79 P3 120.8(3) . .
C79 C80 C81 121.0(3) . .
C82 C81 C80 119.7(4) . .
C81 C82 C83 120.1(4) . .
C84 C83 C82 120.0(4) . .
C83 C84 C79 120.5(4) . .
C90 C85 C86 118.2(3) . .
C90 C85 P3 122.2(3) . .
C86 C85 P3 119.5(2) . .
C85 C86 C87 121.3(3) . .
C88 C87 C86 119.6(4) . .
C89 C88 C87 119.7(3) . .
C88 C89 C90 121.0(4) . .
C85 C90 C89 120.2(4) . .
C96 C91 C92 118.4(3) . .
C96 C91 P3 123.7(3) . .
C92 C91 P3 117.9(3) . .
C93 C92 C91 120.4(4) . .
C92 C93 C94 120.3(4) . .
C95 C94 C93 119.3(4) . .
C94 C95 C96 121.1(4) . .
C95 C96 C91 120.5(4) . .
Cl14 C97 Cl13 114.0(3) . .
Cl15 C98 Cl16 111.3(2) . .
Cl17 C99 Cl18 113.2(3) . .
Cl19 C100 Cl20 111.5(3) . .
Cl24 C101 Cl23 120.5(4) . .
Cl22 C102 Cl21 111.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N5 1.981(3) .
Ru1 C2 2.004(3) .
Ru1 P1 2.3176(8) .
Ru1 Cl3 2.4511(8) .
Ru1 Cl5 2.4515(8) .
Ru1 Cl4 2.4915(8) .
Ru2 N6 1.996(3) .
Ru2 C13 2.001(3) .
Ru2 P2 2.3133(8) .
Ru2 Cl6 2.4462(8) .
Ru2 Cl5 2.4695(8) .
Ru2 Cl4 2.4705(8) .
Ru3 N9 1.996(3) .
Ru3 C66 2.010(3) .
Ru3 P3 2.3124(8) .
Ru3 Cl11 2.4458(8) .
Ru3 Cl12 2.4532(8) 2_777
Ru3 Cl12 2.4699(8) .
Pd1 C1 1.947(3) .
Pd1 Cl1 2.3055(9) .
Pd1 Cl3 2.3404(8) .
Pd1 Cl2 2.3740(9) .
Pd2 C14 1.948(3) .
Pd2 Cl7 2.3055(9) .
Pd2 Cl6 2.3416(8) .
Pd2 Cl8 2.3821(9) .
Pd3 C65 1.953(3) .
Pd3 Cl9 2.3045(9) .
Pd3 Cl11 2.3318(8) .
Pd3 Cl10 2.3770(9) .
Cl12 Ru3 2.4531(8) 2_777
N1 C2 1.321(4) .
N1 C12 1.466(4) .
N1 C8 1.486(4) .
N2 C1 1.297(4) .
N2 C7 1.475(4) .
N2 C3 1.494(4) .
N3 C13 1.319(4) .
N3 C15 1.466(4) .
N3 C19 1.492(4) .
N4 C14 1.300(4) .
N4 C24 1.477(4) .
N4 C20 1.487(4) .
N5 C25 1.136(4) .
N6 C27 1.127(4) .
N7 C65 1.296(4) .
N7 C67 1.478(4) .
N7 C71 1.493(4) .
N8 C66 1.311(4) .
N8 C76 1.480(4) .
N8 C72 1.488(4) .
N9 C77 1.134(4) .
P1 C29 1.825(3) .
P1 C35 1.844(3) .
P1 C41 1.846(3) .
P2 C59 1.832(3) .
P2 C53 1.841(3) .
P2 C47 1.852(3) .
P3 C91 1.836(3) .
P3 C79 1.839(3) .
P3 C85 1.852(3) .
C1 C2 1.478(4) .
C3 C4 1.521(4) .
C4 C5 1.525(5) .
C5 C6 1.517(5) .
C6 C7 1.510(4) .
C8 C9 1.524(4) .
C9 C10 1.523(5) .
C10 C11 1.521(5) .
C11 C12 1.524(5) .
C13 C14 1.483(4) .
C15 C16 1.529(5) .
C16 C17 1.522(5) .
C17 C18 1.511(5) .
C18 C19 1.516(5) .
C20 C21 1.520(4) .
C21 C22 1.523(5) .
C22 C23 1.508(5) .
C23 C24 1.526(5) .
C25 C26 1.453(5) .
C27 C28 1.451(5) .
C29 C30 1.376(4) .
C29 C34 1.390(4) .
C30 C31 1.382(5) .
C31 C32 1.385(5) .
C32 C33 1.378(5) .
C33 C34 1.383(5) .
C35 C40 1.383(5) .
C35 C36 1.385(5) .
C36 C37 1.380(5) .
C37 C38 1.371(7) .
C38 C39 1.381(6) .
C39 C40 1.383(5) .
C41 C46 1.385(4) .
C41 C42 1.391(4) .
C42 C43 1.388(4) .
C43 C44 1.369(5) .
C44 C45 1.384(5) .
C45 C46 1.381(4) .
C47 C48 1.386(5) .
C47 C52 1.391(4) .
C48 C49 1.393(4) .
C49 C50 1.371(5) .
C50 C51 1.377(5) .
C51 C52 1.380(5) .
C53 C54 1.389(5) .
C53 C58 1.392(4) .
C54 C55 1.376(5) .
C55 C56 1.380(6) .
C56 C57 1.368(6) .
C57 C58 1.380(5) .
C59 C60 1.381(5) .
C59 C64 1.402(4) .
C60 C61 1.387(5) .
C61 C62 1.373(5) .
C62 C63 1.373(5) .
C63 C64 1.393(5) .
C65 C66 1.485(4) .
C67 C68 1.513(4) .
C68 C69 1.522(5) .
C69 C70 1.512(5) .
C70 C71 1.519(4) .
C72 C73 1.516(5) .
C73 C74 1.519(5) .
C74 C75 1.526(5) .
C75 C76 1.522(5) .
C77 C78 1.457(5) .
C79 C80 1.379(5) .
C79 C84 1.394(4) .
C80 C81 1.387(5) .
C81 C82 1.373(5) .
C82 C83 1.385(6) .
C83 C84 1.377(5) .
C85 C90 1.388(4) .
C85 C86 1.389(4) .
C86 C87 1.395(4) .
C87 C88 1.377(5) .
C88 C89 1.371(5) .
C89 C90 1.391(5) .
C91 C96 1.389(4) .
C91 C92 1.389(5) .
C92 C93 1.381(5) .
C93 C94 1.384(6) .
C94 C95 1.361(6) .
C95 C96 1.374(5) .
C97 Cl14 1.631(6) .
C97 Cl13 1.727(5) .
C98 Cl15 1.743(4) .
C98 Cl16 1.744(4) .
C99 Cl17 1.704(5) .
C99 Cl18 1.712(5) .
C100 Cl19 1.711(5) .
C100 Cl20 1.726(5) .
C101 Cl24 1.592(7) .
C101 Cl23 1.754(7) .
Cl21 C102 1.740(4) .
Cl22 C102 1.681(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Pd1 Cl3 Ru1 -27.65(9) . .
Cl1 Pd1 Cl3 Ru1 -43.2(3) . .
Cl2 Pd1 Cl3 Ru1 146.74(3) . .
N5 Ru1 Cl3 Pd1 76.2(6) . .
C2 Ru1 Cl3 Pd1 0.38(9) . .
P1 Ru1 Cl3 Pd1 -101.12(3) . .
Cl5 Ru1 Cl3 Pd1 93.07(3) . .
Cl4 Ru1 Cl3 Pd1 171.47(3) . .
N6 Ru2 Cl4 Ru1 92.18(7) . .
C13 Ru2 Cl4 Ru1 -177.19(9) . .
P2 Ru2 Cl4 Ru1 7.01(12) . .
Cl6 Ru2 Cl4 Ru1 -91.16(3) . .
Cl5 Ru2 Cl4 Ru1 4.47(3) . .
N5 Ru1 Cl4 Ru2 81.81(8) . .
C2 Ru1 Cl4 Ru2 1.4(6) . .
P1 Ru1 Cl4 Ru2 173.84(3) . .
Cl3 Ru1 Cl4 Ru2 -90.90(3) . .
Cl5 Ru1 Cl4 Ru2 -4.50(3) . .
N5 Ru1 Cl5 Ru2 -84.13(8) . .
C2 Ru1 Cl5 Ru2 -174.57(9) . .
P1 Ru1 Cl5 Ru2 -2.18(13) . .
Cl3 Ru1 Cl5 Ru2 97.99(3) . .
Cl4 Ru1 Cl5 Ru2 4.52(3) . .
N6 Ru2 Cl5 Ru1 -90.99(8) . .
C13 Ru2 Cl5 Ru1 -18.4(7) . .
P2 Ru2 Cl5 Ru1 176.14(3) . .
Cl6 Ru2 Cl5 Ru1 81.14(3) . .
Cl4 Ru2 Cl5 Ru1 -4.56(3) . .
C14 Pd2 Cl6 Ru2 22.42(9) . .
Cl7 Pd2 Cl6 Ru2 39.2(3) . .
Cl8 Pd2 Cl6 Ru2 -151.95(3) . .
N6 Ru2 Cl6 Pd2 -64.8(5) . .
C13 Ru2 Cl6 Pd2 5.56(9) . .
P2 Ru2 Cl6 Pd2 106.53(3) . .
Cl5 Ru2 Cl6 Pd2 -167.61(3) . .
Cl4 Ru2 Cl6 Pd2 -89.31(3) . .
C65 Pd3 Cl11 Ru3 24.18(9) . .
Cl9 Pd3 Cl11 Ru3 2.0(3) . .
Cl10 Pd3 Cl11 Ru3 -156.05(3) . .
N9 Ru3 Cl11 Pd3 -80.8(6) . .
C66 Ru3 Cl11 Pd3 2.57(9) . .
P3 Ru3 Cl11 Pd3 104.27(3) . .
Cl12 Ru3 Cl11 Pd3 -90.20(3) 2_777 .
Cl12 Ru3 Cl11 Pd3 -169.47(3) . .
N9 Ru3 Cl12 Ru3 -86.25(7) . 2_777
C66 Ru3 Cl12 Ru3 -11.4(6) . 2_777
P3 Ru3 Cl12 Ru3 179.63(3) . 2_777
Cl11 Ru3 Cl12 Ru3 86.42(3) . 2_777
Cl12 Ru3 Cl12 Ru3 0.000(1) 2_777 2_777
C2 Ru1 N5 C25 114(5) . .
P1 Ru1 N5 C25 -144(5) . .
Cl3 Ru1 N5 C25 39(5) . .
Cl5 Ru1 N5 C25 22(5) . .
Cl4 Ru1 N5 C25 -57(5) . .
C13 Ru2 N6 C27 -91(3) . .
P2 Ru2 N6 C27 168(3) . .
Cl6 Ru2 N6 C27 -21(3) . .
Cl5 Ru2 N6 C27 82(3) . .
Cl4 Ru2 N6 C27 4(3) . .
C66 Ru3 N9 C77 -112(2) . .
P3 Ru3 N9 C77 146(2) . .
Cl11 Ru3 N9 C77 -29(3) . .
Cl12 Ru3 N9 C77 -19(2) 2_777 .
Cl12 Ru3 N9 C77 60(2) . .
N5 Ru1 P1 C29 -124.97(14) . .
C2 Ru1 P1 C29 -33.95(15) . .
Cl3 Ru1 P1 C29 54.68(12) . .
Cl5 Ru1 P1 C29 153.82(15) . .
Cl4 Ru1 P1 C29 147.24(12) . .
N5 Ru1 P1 C35 1.82(14) . .
C2 Ru1 P1 C35 92.85(15) . .
Cl3 Ru1 P1 C35 -178.52(12) . .
Cl5 Ru1 P1 C35 -79.39(17) . .
Cl4 Ru1 P1 C35 -85.97(12) . .
N5 Ru1 P1 C41 116.34(13) . .
C2 Ru1 P1 C41 -152.63(14) . .
Cl3 Ru1 P1 C41 -64.00(12) . .
Cl5 Ru1 P1 C41 35.13(18) . .
Cl4 Ru1 P1 C41 28.55(12) . .
N6 Ru2 P2 C59 123.02(14) . .
C13 Ru2 P2 C59 31.52(15) . .
Cl6 Ru2 P2 C59 -55.77(12) . .
Cl5 Ru2 P2 C59 -150.25(12) . .
Cl4 Ru2 P2 C59 -152.74(14) . .
N6 Ru2 P2 C53 -3.86(14) . .
C13 Ru2 P2 C53 -95.36(15) . .
Cl6 Ru2 P2 C53 177.36(12) . .
Cl5 Ru2 P2 C53 82.88(12) . .
Cl4 Ru2 P2 C53 80.38(16) . .
N6 Ru2 P2 C47 -117.80(14) . .
C13 Ru2 P2 C47 150.70(15) . .
Cl6 Ru2 P2 C47 63.42(13) . .
Cl5 Ru2 P2 C47 -31.06(12) . .
Cl4 Ru2 P2 C47 -33.56(18) . .
N9 Ru3 P3 C91 1.46(14) . .
C66 Ru3 P3 C91 -90.42(15) . .
Cl11 Ru3 P3 C91 -179.19(12) . .
Cl12 Ru3 P3 C91 89.48(17) 2_777 .
Cl12 Ru3 P3 C91 88.02(12) . .
N9 Ru3 P3 C79 127.58(14) . .
C66 Ru3 P3 C79 35.70(15) . .
Cl11 Ru3 P3 C79 -53.07(12) . .
Cl12 Ru3 P3 C79 -144.41(15) 2_777 .
Cl12 Ru3 P3 C79 -145.87(12) . .
N9 Ru3 P3 C85 -113.51(14) . .
C66 Ru3 P3 C85 154.61(15) . .
Cl11 Ru3 P3 C85 65.84(13) . .
Cl12 Ru3 P3 C85 -25.49(19) 2_777 .
Cl12 Ru3 P3 C85 -26.95(13) . .
C7 N2 C1 C2 -170.1(3) . .
C3 N2 C1 C2 7.9(4) . .
C7 N2 C1 Pd1 5.7(4) . .
C3 N2 C1 Pd1 -176.4(2) . .
Cl1 Pd1 C1 N2 66.9(3) . .
Cl3 Pd1 C1 N2 -111.2(3) . .
Cl2 Pd1 C1 N2 169.3(7) . .
Cl1 Pd1 C1 C2 -116.9(2) . .
Cl3 Pd1 C1 C2 64.90(19) . .
Cl2 Pd1 C1 C2 -14.5(10) . .
C12 N1 C2 C1 177.7(3) . .
C8 N1 C2 C1 3.2(4) . .
C12 N1 C2 Ru1 0.6(5) . .
C8 N1 C2 Ru1 -173.8(2) . .
N2 C1 C2 N1 -81.3(4) . .
Pd1 C1 C2 N1 102.3(3) . .
N2 C1 C2 Ru1 96.4(3) . .
Pd1 C1 C2 Ru1 -79.9(2) . .
N5 Ru1 C2 N1 43.5(3) . .
P1 Ru1 C2 N1 -48.6(3) . .
Cl3 Ru1 C2 N1 -143.6(3) . .
Cl5 Ru1 C2 N1 129.5(3) . .
Cl4 Ru1 C2 N1 123.7(5) . .
N5 Ru1 C2 C1 -133.7(2) . .
P1 Ru1 C2 C1 134.19(18) . .
Cl3 Ru1 C2 C1 39.19(19) . .
Cl5 Ru1 C2 C1 -47.73(19) . .
Cl4 Ru1 C2 C1 -53.5(7) . .
C1 N2 C3 C4 125.3(3) . .
C7 N2 C3 C4 -56.5(3) . .
N2 C3 C4 C5 55.5(4) . .
C3 C4 C5 C6 -55.5(4) . .
C4 C5 C6 C7 55.7(4) . .
C1 N2 C7 C6 -125.2(3) . .
C3 N2 C7 C6 56.6(4) . .
C5 C6 C7 N2 -55.9(4) . .
C2 N1 C8 C9 -129.7(3) . .
C12 N1 C8 C9 55.3(4) . .
N1 C8 C9 C10 -56.9(4) . .
C8 C9 C10 C11 57.2(4) . .
C9 C10 C11 C12 -56.1(4) . .
C2 N1 C12 C11 130.9(3) . .
C8 N1 C12 C11 -54.1(4) . .
C10 C11 C12 N1 54.9(4) . .
C15 N3 C13 C14 -173.2(3) . .
C19 N3 C13 C14 0.4(4) . .
C15 N3 C13 Ru2 4.9(5) . .
C19 N3 C13 Ru2 178.6(2) . .
N6 Ru2 C13 N3 -49.8(3) . .
P2 Ru2 C13 N3 43.1(3) . .
Cl6 Ru2 C13 N3 137.8(3) . .
Cl5 Ru2 C13 N3 -122.1(7) . .
Cl4 Ru2 C13 N3 -135.7(3) . .
N6 Ru2 C13 C14 128.4(2) . .
P2 Ru2 C13 C14 -138.69(18) . .
Cl6 Ru2 C13 C14 -43.96(19) . .
Cl5 Ru2 C13 C14 56.1(8) . .
Cl4 Ru2 C13 C14 42.5(2) . .
C24 N4 C14 C13 168.6(3) . .
C20 N4 C14 C13 -8.2(4) . .
C24 N4 C14 Pd2 -7.8(4) . .
C20 N4 C14 Pd2 175.3(2) . .
N3 C13 C14 N4 83.6(4) . .
Ru2 C13 C14 N4 -95.0(3) . .
N3 C13 C14 Pd2 -99.4(3) . .
Ru2 C13 C14 Pd2 81.9(2) . .
Cl7 Pd2 C14 N4 -62.6(3) . .
Cl6 Pd2 C14 N4 115.3(3) . .
Cl8 Pd2 C14 N4 -162.9(7) . .
Cl7 Pd2 C14 C13 120.7(2) . .
Cl6 Pd2 C14 C13 -61.4(2) . .
Cl8 Pd2 C14 C13 20.4(11) . .
C13 N3 C15 C16 -134.1(3) . .
C19 N3 C15 C16 51.7(4) . .
N3 C15 C16 C17 -52.9(4) . .
C15 C16 C17 C18 55.7(4) . .
C16 C17 C18 C19 -58.1(4) . .
C13 N3 C19 C18 132.1(3) . .
C15 N3 C19 C18 -53.7(4) . .
C17 C18 C19 N3 56.9(4) . .
C14 N4 C20 C21 -125.0(3) . .
C24 N4 C20 C21 57.9(4) . .
N4 C20 C21 C22 -56.3(4) . .
C20 C21 C22 C23 55.9(4) . .
C21 C22 C23 C24 -55.3(4) . .
C14 N4 C24 C23 125.6(3) . .
C20 N4 C24 C23 -57.2(4) . .
C22 C23 C24 N4 55.5(4) . .
Ru1 N5 C25 C26 126(8) . .
Ru2 N6 C27 C28 -134(12) . .
C35 P1 C29 C30 -141.1(3) . .
C41 P1 C29 C30 114.5(3) . .
Ru1 P1 C29 C30 -11.4(3) . .
C35 P1 C29 C34 45.8(3) . .
C41 P1 C29 C34 -58.6(3) . .
Ru1 P1 C29 C34 175.4(3) . .
C34 C29 C30 C31 0.7(5) . .
P1 C29 C30 C31 -172.7(3) . .
C29 C30 C31 C32 -1.4(6) . .
C30 C31 C32 C33 0.9(6) . .
C31 C32 C33 C34 0.2(6) . .
C32 C33 C34 C29 -1.0(7) . .
C30 C29 C34 C33 0.5(6) . .
P1 C29 C34 C33 173.7(3) . .
C29 P1 C35 C40 -164.5(3) . .
C41 P1 C35 C40 -61.7(3) . .
Ru1 P1 C35 C40 60.7(3) . .
C29 P1 C35 C36 20.7(3) . .
C41 P1 C35 C36 123.5(3) . .
Ru1 P1 C35 C36 -114.1(3) . .
C40 C35 C36 C37 -1.1(5) . .
P1 C35 C36 C37 173.7(3) . .
C35 C36 C37 C38 1.5(7) . .
C36 C37 C38 C39 -0.7(7) . .
C37 C38 C39 C40 -0.6(7) . .
C36 C35 C40 C39 -0.2(5) . .
P1 C35 C40 C39 -175.3(3) . .
C38 C39 C40 C35 1.1(6) . .
C29 P1 C41 C46 87.5(3) . .
C35 P1 C41 C46 -20.7(3) . .
Ru1 P1 C41 C46 -141.7(2) . .
C29 P1 C41 C42 -89.2(3) . .
C35 P1 C41 C42 162.6(3) . .
Ru1 P1 C41 C42 41.6(3) . .
C46 C41 C42 C43 0.3(5) . .
P1 C41 C42 C43 177.2(3) . .
C41 C42 C43 C44 -0.3(5) . .
C42 C43 C44 C45 -0.2(6) . .
C43 C44 C45 C46 0.8(6) . .
C44 C45 C46 C41 -0.8(6) . .
C42 C41 C46 C45 0.2(5) . .
P1 C41 C46 C45 -176.5(3) . .
C59 P2 C47 C48 91.3(3) . .
C53 P2 C47 C48 -160.0(3) . .
Ru2 P2 C47 C48 -39.8(3) . .
C59 P2 C47 C52 -84.2(3) . .
C53 P2 C47 C52 24.6(3) . .
Ru2 P2 C47 C52 144.8(3) . .
C52 C47 C48 C49 0.5(5) . .
P2 C47 C48 C49 -175.1(3) . .
C47 C48 C49 C50 -0.2(5) . .
C48 C49 C50 C51 -0.4(6) . .
C49 C50 C51 C52 0.7(6) . .
C50 C51 C52 C47 -0.3(6) . .
C48 C47 C52 C51 -0.2(5) . .
P2 C47 C52 C51 175.3(3) . .
C59 P2 C53 C54 161.3(3) . .
C47 P2 C53 C54 58.7(3) . .
Ru2 P2 C53 C54 -64.1(3) . .
C59 P2 C53 C58 -24.1(3) . .
C47 P2 C53 C58 -126.7(3) . .
Ru2 P2 C53 C58 110.5(3) . .
C58 C53 C54 C55 0.7(5) . .
P2 C53 C54 C55 175.5(3) . .
C53 C54 C55 C56 -1.3(6) . .
C54 C55 C56 C57 0.5(7) . .
C55 C56 C57 C58 0.8(7) . .
C56 C57 C58 C53 -1.4(6) . .
C54 C53 C58 C57 0.6(5) . .
P2 C53 C58 C57 -173.9(3) . .
C53 P2 C59 C60 144.5(3) . .
C47 P2 C59 C60 -111.6(3) . .
Ru2 P2 C59 C60 15.4(3) . .
C53 P2 C59 C64 -42.7(3) . .
C47 P2 C59 C64 61.1(3) . .
Ru2 P2 C59 C64 -171.9(2) . .
C64 C59 C60 C61 0.3(5) . .
P2 C59 C60 C61 173.3(3) . .
C59 C60 C61 C62 1.1(5) . .
C60 C61 C62 C63 -1.1(6) . .
C61 C62 C63 C64 -0.3(6) . .
C62 C63 C64 C59 1.7(6) . .
C60 C59 C64 C63 -1.7(5) . .
P2 C59 C64 C63 -174.5(3) . .
C67 N7 C65 C66 168.8(3) . .
C71 N7 C65 C66 -8.7(4) . .
C67 N7 C65 Pd3 -5.2(4) . .
C71 N7 C65 Pd3 177.3(2) . .
Cl9 Pd3 C65 N7 -70.4(3) . .
Cl11 Pd3 C65 N7 112.5(3) . .
Cl10 Pd3 C65 N7 94(7) . .
Cl9 Pd3 C65 C66 115.2(2) . .
Cl11 Pd3 C65 C66 -61.9(2) . .
Cl10 Pd3 C65 C66 -81(7) . .
C76 N8 C66 C65 -178.2(3) . .
C72 N8 C66 C65 -1.0(4) . .
C76 N8 C66 Ru3 -1.1(5) . .
C72 N8 C66 Ru3 176.0(2) . .
N7 C65 C66 N8 81.4(4) . .
Pd3 C65 C66 N8 -104.0(3) . .
N7 C65 C66 Ru3 -96.4(3) . .
Pd3 C65 C66 Ru3 78.2(2) . .
N9 Ru3 C66 N8 -44.6(3) . .
P3 Ru3 C66 N8 49.6(3) . .
Cl11 Ru3 C66 N8 142.7(3) . .
Cl12 Ru3 C66 N8 -130.4(3) 2_777 .
Cl12 Ru3 C66 N8 -119.2(6) . .
N9 Ru3 C66 C65 132.6(2) . .
P3 Ru3 C66 C65 -133.17(19) . .
Cl11 Ru3 C66 C65 -40.09(19) . .
Cl12 Ru3 C66 C65 46.9(2) 2_777 .
Cl12 Ru3 C66 C65 58.1(7) . .
C65 N7 C67 C68 126.5(3) . .
C71 N7 C67 C68 -55.7(4) . .
N7 C67 C68 C69 54.6(4) . .
C67 C68 C69 C70 -55.5(4) . .
C68 C69 C70 C71 56.7(4) . .
C65 N7 C71 C70 -125.5(3) . .
C67 N7 C71 C70 56.8(3) . .
C69 C70 C71 N7 -56.9(4) . .
C66 N8 C72 C73 125.3(3) . .
C76 N8 C72 C73 -57.2(4) . .
N8 C72 C73 C74 57.0(4) . .
C72 C73 C74 C75 -55.0(4) . .
C73 C74 C75 C76 53.5(4) . .
C66 N8 C76 C75 -127.0(3) . .
C72 N8 C76 C75 55.5(4) . .
C74 C75 C76 N8 -53.9(4) . .
Ru3 N9 C77 C78 -102(8) . .
C91 P3 C79 C80 128.3(3) . .
C85 P3 C79 C80 -128.0(3) . .
Ru3 P3 C79 C80 -1.7(3) . .
C91 P3 C79 C84 -53.6(3) . .
C85 P3 C79 C84 50.1(3) . .
Ru3 P3 C79 C84 176.5(2) . .
C84 C79 C80 C81 0.1(5) . .
P3 C79 C80 C81 178.3(3) . .
C79 C80 C81 C82 0.8(5) . .
C80 C81 C82 C83 -0.5(6) . .
C81 C82 C83 C84 -0.8(6) . .
C82 C83 C84 C79 1.8(6) . .
C80 C79 C84 C83 -1.4(5) . .
P3 C79 C84 C83 -179.6(3) . .
C91 P3 C85 C90 15.5(3) . .
C79 P3 C85 C90 -91.5(3) . .
Ru3 P3 C85 C90 137.6(3) . .
C91 P3 C85 C86 -168.0(3) . .
C79 P3 C85 C86 85.0(3) . .
Ru3 P3 C85 C86 -45.8(3) . .
C90 C85 C86 C87 1.0(5) . .
P3 C85 C86 C87 -175.6(3) . .
C85 C86 C87 C88 -0.6(5) . .
C86 C87 C88 C89 -0.2(6) . .
C87 C88 C89 C90 0.5(6) . .
C86 C85 C90 C89 -0.7(5) . .
P3 C85 C90 C89 175.8(3) . .
C88 C89 C90 C85 0.0(6) . .
C79 P3 C91 C96 -14.9(3) . .
C85 P3 C91 C96 -117.3(3) . .
Ru3 P3 C91 C96 119.7(3) . .
C79 P3 C91 C92 168.1(2) . .
C85 P3 C91 C92 65.6(3) . .
Ru3 P3 C91 C92 -57.4(3) . .
C96 C91 C92 C93 -0.1(5) . .
P3 C91 C92 C93 177.1(3) . .
C91 C92 C93 C94 -0.2(6) . .
C92 C93 C94 C95 0.2(6) . .
C93 C94 C95 C96 0.1(7) . .
C94 C95 C96 C91 -0.5(6) . .
C92 C91 C96 C95 0.5(5) . .
P3 C91 C96 C95 -176.5(3) . .
