#------------------------------------------------------------------------------
#$Date: 2017-01-04 09:17:47 +0200 (Wed, 04 Jan 2017) $
#$Revision: 189815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/34/4063467.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_4063467
loop_
_publ_author_name
'Brunner, Henri'
'Muschiol, Manfred'
'Tsuno, Takashi'
'Takahashi, Takemoto'
'Zabel, Manfred'
_publ_section_title
;
 Pyramidal Stability of 16-Electron Half-Sandwich Intermediates
 [CpRu(P−P)]+ with P−P Ligands Forming Four- to Six-Membered
 Chelate Rings
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              428
_journal_paper_doi               10.1021/om900830a
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C33 H33 Cl P2 Ru'
_chemical_formula_sum            'C66 H66 Cl2 P4 Ru2'
_chemical_formula_weight         628.05
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4176(2)
_cell_length_b                   15.3229(3)
_cell_length_c                   19.8384(4)
_cell_measurement_reflns_used    10092
_cell_measurement_temperature    110
_cell_measurement_theta_max      66.2934
_cell_measurement_theta_min      2.2550
_cell_volume                     2825.74(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -45.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   77.0000  270.0000    0.0000    0.0000 58

  2 omega  -14.00   39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   90.0000    0.0000    0.0000 53

  3 omega  -67.00   -9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -77.0000    0.0000    0.0000    0.0000 58

  4 omega   40.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137    0.0000  270.0000    0.0000    0.0000 61

  5 omega   -7.00   42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -63.0000   58.0000    0.0000    0.0000 49

  6 omega -115.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000  240.0000    0.0000    0.0000 53

  7 omega -166.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -71.0000  213.0000    0.0000    0.0000 108

  8 omega -114.00  -61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -77.0000  240.0000    0.0000    0.0000 53

  9 omega -165.00 -111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000   60.0000    0.0000    0.0000 54

 10 omega -175.00 -117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000    0.0000   60.0000    0.0000    0.0000 58

 11 omega -113.00  -59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -63.0000   58.0000    0.0000    0.0000 54

 12 omega   20.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  210.0000    0.0000    0.0000 101

 13 omega    4.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000    0.0000    0.0000    0.0000    0.0000 60

 14 omega   69.00  126.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  120.0000    0.0000    0.0000 57

 15 omega   68.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000  270.0000    0.0000    0.0000 53

 16 omega   61.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   71.0000  146.0000    0.0000    0.0000 56

 17 omega    4.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000    0.0000   60.0000    0.0000    0.0000 58

 18 omega    9.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000    0.0000  300.0000    0.0000    0.0000 55

 19 omega  114.00  147.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000   90.0000    0.0000    0.0000 33

 20 omega   29.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -71.0000   33.0000    0.0000    0.0000 94

 21 omega   34.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -45.0000   30.0000    0.0000    0.0000 36

 22 omega   72.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   60.0000    0.0000    0.0000 35

 23 omega  121.00  162.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   71.0000  343.0000    0.0000    0.0000 41

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22037
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.44
_diffrn_reflns_theta_max         66.44
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9598
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+2.2878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                8199
_reflns_number_total             9598
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900830a_si_007.cif
_cod_data_source_block           h141
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C67 H66 L2 P4 R U2' to 'C66 H66 Cl2 P4 Ru2'.

 Antanas Vaitkus,
 2017-01-04

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C66 H66 CL2 P4 RU2'
_cod_database_code               4063467
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru Uani 0.70173(6) 0.04494(3) 0.59734(2) 1.000 0.0231(2) . .
Cl1 Cl Uani 0.4666(2) 0.08615(14) 0.62308(9) 1.000 0.0275(5) . .
P1 P Uani 0.6144(2) -0.09252(15) 0.58217(9) 1.000 0.0238(6) . .
P2 P Uani 0.7783(2) 0.01950(14) 0.71128(8) 1.000 0.0235(6) . .
C1 C Uani 0.7247(10) 0.1714(6) 0.5427(4) 1.000 0.033(3) . .
C2 C Uani 0.8568(9) 0.1504(6) 0.5810(4) 1.000 0.032(3) . .
C3 C Uani 0.9025(9) 0.0696(6) 0.5590(4) 1.000 0.031(3) . .
C4 C Uani 0.7943(8) 0.0391(7) 0.5040(3) 1.000 0.029(2) . .
C5 C Uani 0.6821(9) 0.1017(6) 0.4939(3) 1.000 0.034(3) . .
C6 C Uani 0.5231(8) -0.1347(5) 0.6511(4) 1.000 0.029(2) . .
C7 C Uani 0.6251(8) -0.1394(6) 0.7191(4) 1.000 0.030(2) . .
C8 C Uani 0.6628(8) -0.0509(6) 0.7564(3) 1.000 0.033(2) . .
C9 C Uani 0.4448(9) -0.2212(6) 0.6326(4) 1.000 0.061(3) . .
C10 C Uani 0.4773(8) -0.1000(6) 0.5047(4) 1.000 0.030(3) . .
C11 C Uani 0.3338(8) -0.0783(6) 0.5074(4) 1.000 0.036(3) . .
C12 C Uani 0.2332(10) -0.0782(7) 0.4480(5) 1.000 0.043(3) . .
C13 C Uani 0.2729(10) -0.0979(7) 0.3868(4) 1.000 0.045(3) . .
C14 C Uani 0.4137(9) -0.1183(6) 0.3834(4) 1.000 0.040(3) . .
C15 C Uani 0.5147(8) -0.1196(5) 0.4428(3) 1.000 0.027(2) . .
C16 C Uani 0.7391(8) -0.1791(6) 0.5701(3) 1.000 0.028(2) . .
C17 C Uani 0.8886(9) -0.1646(7) 0.5886(4) 1.000 0.032(2) . .
C18 C Uani 0.9866(10) -0.2270(7) 0.5820(4) 1.000 0.042(3) . .
C19 C Uani 0.9417(10) -0.3085(7) 0.5551(4) 1.000 0.043(3) . .
C20 C Uani 0.8002(12) -0.3248(7) 0.5351(4) 1.000 0.047(3) . .
C21 C Uani 0.6983(10) -0.2591(6) 0.5422(4) 1.000 0.036(3) . .
C22 C Uani 0.7913(8) 0.1161(6) 0.7670(3) 1.000 0.025(2) . .
C23 C Uani 0.7205(9) 0.1924(6) 0.7460(4) 1.000 0.032(2) . .
C24 C Uani 0.7223(9) 0.2629(6) 0.7901(4) 1.000 0.035(3) . .
C25 C Uani 0.7972(9) 0.2591(6) 0.8550(4) 1.000 0.032(3) . .
C26 C Uani 0.8731(8) 0.1836(6) 0.8770(3) 1.000 0.029(2) . .
C27 C Uani 0.8685(9) 0.1122(6) 0.8345(3) 1.000 0.034(2) . .
C28 C Uani 0.9583(8) -0.0283(6) 0.7348(3) 1.000 0.024(2) . .
C29 C Uani 1.0727(8) 0.0172(6) 0.7147(4) 1.000 0.032(3) . .
C30 C Uani 1.2100(9) -0.0164(7) 0.7258(4) 1.000 0.039(3) . .
C31 C Uani 1.2360(10) -0.0956(8) 0.7592(4) 1.000 0.047(3) . .
C32 C Uani 1.1254(10) -0.1388(7) 0.7794(4) 1.000 0.044(3) . .
C33 C Uani 0.9877(9) -0.1062(6) 0.7684(4) 1.000 0.034(3) . .
Ru2 Ru Uani 0.30849(6) -0.53850(3) 0.90802(2) 1.000 0.0232(2) . .
Cl2 Cl Uani 0.5472(2) -0.57563(15) 0.88371(9) 1.000 0.0305(6) . .
P3 P Uani 0.2358(2) -0.51122(14) 0.79386(8) 1.000 0.0235(6) . .
P4 P Uani 0.3882(2) -0.40068(16) 0.92538(9) 1.000 0.0260(6) . .
C34 C Uani 0.1046(9) -0.5662(6) 0.9447(4) 1.000 0.032(3) . .
C35 C Uani 0.2084(8) -0.5368(7) 1.0001(3) 1.000 0.034(2) . .
C36 C Uani 0.3258(9) -0.5959(6) 1.0122(3) 1.000 0.033(3) . .
C37 C Uani 0.2940(9) -0.6642(6) 0.9629(4) 1.000 0.030(3) . .
C38 C Uani 0.1584(9) -0.6490(6) 0.9235(4) 1.000 0.034(3) . .
C39 C Uani 0.3631(7) -0.4413(6) 0.7570(3) 1.000 0.027(2) . .
C40 C Uani 0.3910(9) -0.3522(6) 0.7903(4) 1.000 0.035(3) . .
C41 C Uani 0.4857(9) -0.3518(6) 0.8609(4) 1.000 0.037(3) . .
C42 C Uani 0.3367(8) -0.4357(5) 0.6779(3) 1.000 0.046(3) . .
C43 C Uani 0.2204(8) -0.6058(6) 0.7364(4) 1.000 0.028(2) . .
C44 C Uani 0.1297(8) -0.6064(5) 0.6734(3) 1.000 0.031(2) . .
C45 C Uani 0.1286(9) -0.6754(7) 0.6287(4) 1.000 0.038(3) . .
C46 C Uani 0.2160(8) -0.7465(6) 0.6465(4) 1.000 0.033(3) . .
C47 C Uani 0.3048(9) -0.7487(6) 0.7096(4) 1.000 0.033(2) . .
C48 C Uani 0.3056(9) -0.6775(6) 0.7546(4) 1.000 0.031(2) . .
C49 C Uani 0.0562(8) -0.4651(6) 0.7714(3) 1.000 0.025(2) . .
C50 C Uani 0.0251(8) -0.3831(6) 0.7380(3) 1.000 0.027(2) . .
C51 C Uani -0.1144(9) -0.3522(6) 0.7241(4) 1.000 0.033(3) . .
C52 C Uani -0.2266(10) -0.3999(7) 0.7438(4) 1.000 0.044(3) . .
C53 C Uani -0.1983(10) -0.4814(6) 0.7744(4) 1.000 0.040(3) . .
C54 C Uani -0.0590(8) -0.5128(6) 0.7875(3) 1.000 0.032(3) . .
C55 C Uani 0.2537(10) -0.3146(6) 0.9351(4) 1.000 0.031(3) . .
C56 C Uani 0.1098(9) -0.3333(7) 0.9170(4) 1.000 0.037(3) . .
C57 C Uani 0.0050(10) -0.2681(8) 0.9219(4) 1.000 0.047(3) . .
C58 C Uani 0.0492(12) -0.1873(9) 0.9432(4) 1.000 0.061(4) . .
C59 C Uani 0.1956(13) -0.1681(7) 0.9615(4) 1.000 0.053(4) . .
C60 C Uani 0.2993(12) -0.2300(7) 0.9574(4) 1.000 0.047(3) . .
C61 C Uani 0.5194(9) -0.3893(6) 1.0035(4) 1.000 0.033(3) . .
C62 C Uani 0.4762(10) -0.3648(7) 1.0667(4) 1.000 0.042(3) . .
C63 C Uani 0.5750(10) -0.3608(7) 1.1246(4) 1.000 0.051(3) . .
C64 C Uani 0.7187(10) -0.3828(7) 1.1246(4) 1.000 0.047(3) . .
C65 C Uani 0.7604(10) -0.4077(7) 1.0638(5) 1.000 0.051(3) . .
C66 C Uani 0.6596(9) -0.4124(7) 1.0035(4) 1.000 0.046(3) . .
H1A H Uiso 0.67090 0.22280 0.54760 1.000 0.0400 calc R
H2A H Uiso 0.90820 0.18520 0.61640 1.000 0.0390 calc R
H3A H Uiso 0.98900 0.04010 0.57710 1.000 0.0380 calc R
H4A H Uiso 0.79780 -0.01360 0.47910 1.000 0.0350 calc R
H5A H Uiso 0.59610 0.09880 0.46160 1.000 0.0410 calc R
H6 H Uiso 0.44730 -0.09100 0.65730 1.000 0.0340 calc R
H7A H Uiso 0.71580 -0.16710 0.71100 1.000 0.0350 calc R
H7B H Uiso 0.58150 -0.17820 0.75010 1.000 0.0350 calc R
H8A H Uiso 0.71320 -0.06260 0.80320 1.000 0.0400 calc R
H8B H Uiso 0.57270 -0.01940 0.76010 1.000 0.0400 calc R
H9A H Uiso 0.38940 -0.23720 0.66850 1.000 0.0730 calc R
H9B H Uiso 0.51540 -0.26700 0.62820 1.000 0.0730 calc R
H9C H Uiso 0.37950 -0.21470 0.58910 1.000 0.0730 calc R
H11 H Uiso 0.30530 -0.06370 0.54980 1.000 0.0440 calc R
H12 H Uiso 0.13570 -0.06430 0.45020 1.000 0.0510 calc R
H13 H Uiso 0.20340 -0.09750 0.34650 1.000 0.0540 calc R
H14 H Uiso 0.44190 -0.13160 0.34060 1.000 0.0470 calc R
H15 H Uiso 0.61160 -0.13440 0.44020 1.000 0.0320 calc R
H17 H Uiso 0.92100 -0.10930 0.60640 1.000 0.0380 calc R
H18 H Uiso 1.08620 -0.21540 0.59550 1.000 0.0510 calc R
H19 H Uiso 1.01080 -0.35250 0.55100 1.000 0.0520 calc R
H20 H Uiso 0.76950 -0.38000 0.51630 1.000 0.0570 calc R
H21 H Uiso 0.59910 -0.27060 0.52740 1.000 0.0430 calc R
H23 H Uiso 0.66970 0.19680 0.70070 1.000 0.0390 calc R
H24 H Uiso 0.67090 0.31440 0.77490 1.000 0.0420 calc R
H25 H Uiso 0.79750 0.30750 0.88490 1.000 0.0380 calc R
H26 H Uiso 0.92820 0.18140 0.92150 1.000 0.0350 calc R
H27 H Uiso 0.91740 0.06010 0.85040 1.000 0.0410 calc R
H29 H Uiso 1.05550 0.07230 0.69300 1.000 0.0380 calc R
H30 H Uiso 1.28650 0.01450 0.71060 1.000 0.0470 calc R
H31 H Uiso 1.33050 -0.11920 0.76780 1.000 0.0560 calc R
H32 H Uiso 1.14310 -0.19330 0.80200 1.000 0.0530 calc R
H33 H Uiso 0.91250 -0.13770 0.78400 1.000 0.0410 calc R
H34A H Uiso 0.01790 -0.53770 0.92560 1.000 0.0390 calc R
H35A H Uiso 0.20040 -0.48490 1.02540 1.000 0.0410 calc R
H36A H Uiso 0.40890 -0.59110 1.04620 1.000 0.0390 calc R
H37A H Uiso 0.35490 -0.71230 0.95760 1.000 0.0360 calc R
H38A H Uiso 0.11020 -0.68640 0.88900 1.000 0.0410 calc R
H39 H Uiso 0.45730 -0.47240 0.76830 1.000 0.0330 calc R
H40A H Uiso 0.29720 -0.32550 0.79470 1.000 0.0420 calc R
H40B H Uiso 0.43710 -0.31470 0.75940 1.000 0.0420 calc R
H41A H Uiso 0.51310 -0.29100 0.87410 1.000 0.0440 calc R
H41B H Uiso 0.57480 -0.38530 0.85890 1.000 0.0440 calc R
H42A H Uiso 0.41990 -0.40830 0.66240 1.000 0.0550 calc R
H42B H Uiso 0.25050 -0.40060 0.66260 1.000 0.0550 calc R
H42C H Uiso 0.32300 -0.49450 0.65860 1.000 0.0550 calc R
H44 H Uiso 0.06740 -0.55820 0.66100 1.000 0.0370 calc R
H45 H Uiso 0.06750 -0.67390 0.58570 1.000 0.0460 calc R
H46 H Uiso 0.21560 -0.79410 0.61570 1.000 0.0400 calc R
H47 H Uiso 0.36450 -0.79780 0.72230 1.000 0.0400 calc R
H48 H Uiso 0.36560 -0.67910 0.79790 1.000 0.0370 calc R
H50 H Uiso 0.10110 -0.34950 0.72510 1.000 0.0320 calc R
H51 H Uiso -0.13380 -0.29810 0.70110 1.000 0.0400 calc R
H52 H Uiso -0.32170 -0.37720 0.73640 1.000 0.0520 calc R
H53 H Uiso -0.27500 -0.51540 0.78630 1.000 0.0480 calc R
H54 H Uiso -0.04160 -0.56860 0.80810 1.000 0.0390 calc R
H56 H Uiso 0.08050 -0.39000 0.90110 1.000 0.0440 calc R
H57 H Uiso -0.09460 -0.28100 0.91040 1.000 0.0560 calc R
H58 H Uiso -0.02010 -0.14290 0.94580 1.000 0.0740 calc R
H59 H Uiso 0.22390 -0.11110 0.97700 1.000 0.0640 calc R
H60 H Uiso 0.39860 -0.21650 0.96920 1.000 0.0560 calc R
H62 H Uiso 0.37830 -0.35140 1.06830 1.000 0.0510 calc R
H63 H Uiso 0.54560 -0.34260 1.16600 1.000 0.0610 calc R
H64 H Uiso 0.78640 -0.38060 1.16560 1.000 0.0560 calc R
H65 H Uiso 0.85820 -0.42190 1.06270 1.000 0.0610 calc R
H66 H Uiso 0.68910 -0.43170 0.96240 1.000 0.0550 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P1 86.90(7) . . . yes
Cl1 Ru1 P2 89.44(7) . . . yes
Cl1 Ru1 C1 92.2(2) . . . yes
Cl1 Ru1 C2 118.7(2) . . . yes
Cl1 Ru1 C3 153.7(2) . . . yes
Cl1 Ru1 C4 133.9(2) . . . yes
Cl1 Ru1 C5 98.6(2) . . . yes
P1 Ru1 P2 91.32(7) . . . yes
P1 Ru1 C1 143.0(2) . . . yes
P1 Ru1 C2 152.2(2) . . . yes
P1 Ru1 C3 115.6(2) . . . yes
P1 Ru1 C4 92.0(3) . . . yes
P1 Ru1 C5 105.6(2) . . . yes
P2 Ru1 C1 125.6(2) . . . yes
P2 Ru1 C2 99.0(2) . . . yes
P2 Ru1 C3 102.7(2) . . . yes
P2 Ru1 C4 136.7(2) . . . yes
P2 Ru1 C5 161.6(2) . . . yes
C1 Ru1 C2 36.1(3) . . . yes
C1 Ru1 C3 61.8(3) . . . yes
C1 Ru1 C4 62.7(4) . . . yes
C1 Ru1 C5 38.1(3) . . . yes
C2 Ru1 C3 37.0(3) . . . yes
C2 Ru1 C4 63.0(3) . . . yes
C2 Ru1 C5 62.6(3) . . . yes
C3 Ru1 C4 38.8(3) . . . yes
C3 Ru1 C5 63.6(3) . . . yes
C4 Ru1 C5 37.8(3) . . . yes
C34 Ru2 C37 63.0(3) . . . yes
C34 Ru2 C38 38.0(3) . . . yes
C35 Ru2 C36 37.5(3) . . . yes
C35 Ru2 C37 62.2(4) . . . yes
C35 Ru2 C38 62.1(3) . . . yes
C36 Ru2 C37 37.5(3) . . . yes
C36 Ru2 C38 62.1(3) . . . yes
C37 Ru2 C38 36.5(3) . . . yes
P3 Ru2 C38 100.2(2) . . . yes
P4 Ru2 C34 114.7(2) . . . yes
P4 Ru2 C35 92.2(3) . . . yes
Cl2 Ru2 P3 89.19(7) . . . yes
Cl2 Ru2 P4 87.35(7) . . . yes
Cl2 Ru2 C34 154.2(2) . . . yes
Cl2 Ru2 C35 134.6(2) . . . yes
Cl2 Ru2 C36 99.1(2) . . . yes
Cl2 Ru2 C37 91.5(2) . . . yes
Cl2 Ru2 C38 117.9(2) . . . yes
P3 Ru2 P4 91.12(7) . . . yes
P3 Ru2 C34 102.9(2) . . . yes
P3 Ru2 C35 136.2(2) . . . yes
P3 Ru2 C36 162.3(2) . . . yes
P3 Ru2 C37 127.4(2) . . . yes
C34 Ru2 C36 63.6(3) . . . yes
P4 Ru2 C37 141.5(2) . . . yes
P4 Ru2 C38 152.1(2) . . . yes
P4 Ru2 C36 104.8(2) . . . yes
C34 Ru2 C35 37.8(3) . . . yes
Ru1 P1 C6 115.5(3) . . . yes
Ru1 P1 C10 111.1(3) . . . yes
Ru1 P1 C16 118.0(3) . . . yes
C6 P1 C10 104.4(4) . . . yes
C6 P1 C16 103.3(3) . . . yes
C10 P1 C16 103.1(3) . . . yes
C8 P2 C22 99.5(3) . . . yes
C8 P2 C28 103.5(4) . . . yes
Ru1 P2 C28 116.7(2) . . . yes
Ru1 P2 C8 117.2(2) . . . yes
Ru1 P2 C22 115.8(2) . . . yes
C22 P2 C28 101.4(4) . . . yes
Ru2 P3 C39 112.8(2) . . . yes
Ru2 P3 C43 116.8(3) . . . yes
C39 P3 C43 101.8(4) . . . yes
C39 P3 C49 108.4(4) . . . yes
Ru2 P3 C49 115.5(2) . . . yes
C43 P3 C49 100.2(4) . . . yes
Ru2 P4 C55 117.8(3) . . . yes
Ru2 P4 C61 112.5(3) . . . yes
C41 P4 C55 101.9(4) . . . yes
C41 P4 C61 101.8(4) . . . yes
C55 P4 C61 102.9(4) . . . yes
Ru2 P4 C41 117.7(3) . . . yes
Ru1 C1 C2 71.5(5) . . . yes
Ru1 C1 C5 69.5(5) . . . yes
C2 C1 C5 108.8(8) . . . no
C1 C2 C3 109.1(8) . . . no
Ru1 C2 C3 69.4(5) . . . yes
Ru1 C2 C1 72.4(5) . . . yes
Ru1 C3 C4 70.2(4) . . . yes
Ru1 C3 C2 73.6(5) . . . yes
C2 C3 C4 107.8(8) . . . no
Ru1 C4 C3 71.0(4) . . . yes
Ru1 C4 C5 72.6(4) . . . yes
C3 C4 C5 107.9(8) . . . no
Ru1 C5 C1 72.4(4) . . . yes
Ru1 C5 C4 69.7(4) . . . yes
C1 C5 C4 106.5(7) . . . no
C7 C6 C9 112.4(7) . . . no
P1 C6 C7 111.7(5) . . . yes
P1 C6 C9 112.9(5) . . . yes
C6 C7 C8 116.2(7) . . . no
P2 C8 C7 112.5(5) . . . yes
C11 C10 C15 118.5(7) . . . no
P1 C10 C11 120.3(6) . . . yes
P1 C10 C15 121.1(6) . . . yes
C10 C11 C12 119.9(8) . . . no
C11 C12 C13 120.6(9) . . . no
C12 C13 C14 120.0(8) . . . no
C13 C14 C15 119.7(7) . . . no
C10 C15 C14 121.3(7) . . . no
P1 C16 C17 119.3(7) . . . yes
P1 C16 C21 124.1(6) . . . yes
C17 C16 C21 116.6(8) . . . no
C16 C17 C18 122.1(9) . . . no
C17 C18 C19 120.0(9) . . . no
C18 C19 C20 120.1(9) . . . no
C19 C20 C21 119.5(9) . . . no
C16 C21 C20 121.7(9) . . . no
P2 C22 C27 120.5(7) . . . yes
C23 C22 C27 118.1(8) . . . no
P2 C22 C23 121.3(5) . . . yes
C22 C23 C24 120.9(7) . . . no
C23 C24 C25 120.9(8) . . . no
C24 C25 C26 119.5(8) . . . no
C25 C26 C27 120.2(6) . . . no
C22 C27 C26 120.4(8) . . . no
P2 C28 C29 116.9(6) . . . yes
P2 C28 C33 125.2(6) . . . yes
C29 C28 C33 117.9(7) . . . no
C28 C29 C30 121.1(8) . . . no
C29 C30 C31 119.6(8) . . . no
C30 C31 C32 119.1(9) . . . no
C31 C32 C33 121.9(10) . . . no
C28 C33 C32 120.3(8) . . . no
C2 C1 H1A 126.00 . . . no
C5 C1 H1A 126.00 . . . no
Ru1 C1 H1A 125.00 . . . no
C3 C2 H2A 125.00 . . . no
C1 C2 H2A 125.00 . . . no
Ru1 C2 H2A 124.00 . . . no
C2 C3 H3A 126.00 . . . no
Ru1 C3 H3A 122.00 . . . no
C4 C3 H3A 126.00 . . . no
C3 C4 H4A 126.00 . . . no
Ru1 C4 H4A 122.00 . . . no
C5 C4 H4A 126.00 . . . no
C1 C5 H5A 127.00 . . . no
Ru1 C5 H5A 123.00 . . . no
C4 C5 H5A 127.00 . . . no
C9 C6 H6 106.00 . . . no
P1 C6 H6 106.00 . . . no
C7 C6 H6 106.00 . . . no
C6 C7 H7B 108.00 . . . no
C8 C7 H7A 108.00 . . . no
C8 C7 H7B 108.00 . . . no
H7A C7 H7B 107.00 . . . no
C6 C7 H7A 108.00 . . . no
P2 C8 H8A 109.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
P2 C8 H8B 109.00 . . . no
H8A C8 H8B 108.00 . . . no
C6 C9 H9A 110.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C12 C11 H11 120.00 . . . no
C10 C11 H11 120.00 . . . no
C13 C12 H12 120.00 . . . no
C11 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C10 C15 H15 119.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C17 H17 119.00 . . . no
C18 C17 H17 119.00 . . . no
C19 C18 H18 120.00 . . . no
C17 C18 H18 120.00 . . . no
C20 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C16 C21 H21 119.00 . . . no
C20 C21 H21 119.00 . . . no
C24 C23 H23 120.00 . . . no
C22 C23 H23 119.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C27 C26 H26 120.00 . . . no
C25 C26 H26 120.00 . . . no
C22 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 120.00 . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C32 C31 H31 120.00 . . . no
C30 C31 H31 121.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C32 H32 119.00 . . . no
C32 C33 H33 120.00 . . . no
C28 C33 H33 120.00 . . . no
Ru2 C34 C35 70.5(4) . . . yes
Ru2 C34 C38 73.1(5) . . . yes
C35 C34 C38 105.8(7) . . . no
Ru2 C35 C34 71.7(4) . . . yes
Ru2 C35 C36 72.9(4) . . . yes
C34 C35 C36 110.4(8) . . . no
Ru2 C36 C35 69.6(4) . . . yes
Ru2 C36 C37 71.3(4) . . . yes
C35 C36 C37 106.2(7) . . . no
Ru2 C37 C36 71.3(5) . . . yes
Ru2 C37 C38 72.9(5) . . . yes
C36 C37 C38 109.3(8) . . . no
Ru2 C38 C34 68.9(5) . . . yes
Ru2 C38 C37 70.6(5) . . . yes
C34 C38 C37 108.2(7) . . . no
P3 C39 C40 115.3(5) . . . yes
P3 C39 C42 115.1(5) . . . yes
C40 C39 C42 112.2(7) . . . no
C39 C40 C41 115.8(7) . . . no
P4 C41 C40 110.5(6) . . . yes
P3 C43 C44 122.5(6) . . . yes
P3 C43 C48 118.9(6) . . . yes
C44 C43 C48 118.5(8) . . . no
C43 C44 C45 121.4(7) . . . no
C44 C45 C46 120.0(7) . . . no
C45 C46 C47 119.9(8) . . . no
C46 C47 C48 119.6(8) . . . no
C43 C48 C47 120.6(7) . . . no
P3 C49 C50 124.6(6) . . . yes
P3 C49 C54 118.0(6) . . . yes
C50 C49 C54 117.4(7) . . . no
C49 C50 C51 120.8(7) . . . no
C50 C51 C52 120.3(8) . . . no
C51 C52 C53 119.5(9) . . . no
C52 C53 C54 120.2(9) . . . no
C49 C54 C53 121.8(8) . . . no
P4 C55 C56 119.0(7) . . . yes
P4 C55 C60 120.3(7) . . . yes
C56 C55 C60 120.7(9) . . . no
C55 C56 C57 120.2(9) . . . no
C56 C57 C58 118.9(9) . . . no
C57 C58 C59 121.0(11) . . . no
C58 C59 C60 121.3(10) . . . no
C55 C60 C59 117.9(10) . . . no
P4 C61 C62 121.3(7) . . . yes
P4 C61 C66 119.8(6) . . . yes
C62 C61 C66 118.6(8) . . . no
C61 C62 C63 120.1(9) . . . no
C62 C63 C64 121.5(8) . . . no
C63 C64 C65 118.6(8) . . . no
C64 C65 C66 120.7(9) . . . no
C61 C66 C65 120.5(8) . . . no
Ru2 C34 H34A 121.00 . . . no
C35 C34 H34A 127.00 . . . no
C38 C34 H34A 127.00 . . . no
Ru2 C35 H35A 122.00 . . . no
C34 C35 H35A 125.00 . . . no
C36 C35 H35A 125.00 . . . no
Ru2 C36 H36A 124.00 . . . no
C35 C36 H36A 127.00 . . . no
C37 C36 H36A 127.00 . . . no
Ru2 C37 H37A 122.00 . . . no
C36 C37 H37A 125.00 . . . no
C38 C37 H37A 125.00 . . . no
Ru2 C38 H38A 126.00 . . . no
C34 C38 H38A 126.00 . . . no
C37 C38 H38A 126.00 . . . no
P3 C39 H39 104.00 . . . no
C40 C39 H39 104.00 . . . no
C42 C39 H39 104.00 . . . no
C39 C40 H40A 108.00 . . . no
C39 C40 H40B 108.00 . . . no
C41 C40 H40A 108.00 . . . no
C41 C40 H40B 108.00 . . . no
H40A C40 H40B 108.00 . . . no
P4 C41 H41A 110.00 . . . no
P4 C41 H41B 110.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
C39 C42 H42A 110.00 . . . no
C39 C42 H42B 110.00 . . . no
C39 C42 H42C 110.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 109.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C43 C48 H48 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 119.00 . . . no
C53 C54 H54 119.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C56 C57 H57 121.00 . . . no
C58 C57 H57 121.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 119.00 . . . no
C58 C59 H59 119.00 . . . no
C60 C59 H59 119.00 . . . no
C55 C60 H60 121.00 . . . no
C59 C60 H60 121.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 119.00 . . . no
C64 C63 H63 119.00 . . . no
C63 C64 H64 121.00 . . . no
C65 C64 H64 121.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C61 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.434(2) . . yes
Ru1 P1 2.264(2) . . yes
Ru1 P2 2.2932(16) . . yes
Ru1 C1 2.248(9) . . yes
Ru1 C2 2.236(9) . . yes
Ru1 C3 2.181(9) . . yes
Ru1 C4 2.171(6) . . yes
Ru1 C5 2.209(7) . . yes
Ru2 C38 2.258(9) . . yes
Ru2 Cl2 2.441(2) . . yes
Ru2 P3 2.2968(16) . . yes
Ru2 P4 2.249(2) . . yes
Ru2 C34 2.201(9) . . yes
Ru2 C35 2.186(6) . . yes
Ru2 C36 2.228(7) . . yes
Ru2 C37 2.227(9) . . yes
P1 C10 1.846(8) . . yes
P1 C16 1.813(9) . . yes
P1 C6 1.845(8) . . yes
P2 C8 1.860(8) . . yes
P2 C22 1.840(8) . . yes
P2 C28 1.837(8) . . yes
P3 C39 1.844(8) . . yes
P3 C43 1.835(9) . . yes
P3 C49 1.821(8) . . yes
P4 C61 1.829(8) . . yes
P4 C55 1.860(10) . . yes
P4 C41 1.849(9) . . yes
C1 C5 1.454(12) . . no
C1 C2 1.388(12) . . no
C2 C3 1.403(13) . . no
C3 C4 1.446(11) . . no
C4 C5 1.417(13) . . no
C6 C9 1.533(12) . . no
C6 C7 1.527(11) . . no
C7 C8 1.558(12) . . no
C10 C11 1.401(11) . . no
C10 C15 1.364(10) . . no
C11 C12 1.389(12) . . no
C12 C13 1.360(13) . . no
C13 C14 1.375(13) . . no
C14 C15 1.391(10) . . no
C16 C17 1.414(11) . . no
C16 C21 1.374(13) . . no
C17 C18 1.350(14) . . no
C18 C19 1.397(15) . . no
C19 C20 1.351(15) . . no
C20 C21 1.413(14) . . no
C22 C27 1.419(9) . . no
C22 C23 1.377(12) . . no
C23 C24 1.389(12) . . no
C24 C25 1.367(11) . . no
C25 C26 1.393(12) . . no
C26 C27 1.378(12) . . no
C28 C29 1.394(11) . . no
C28 C33 1.374(12) . . no
C29 C30 1.376(12) . . no
C30 C31 1.386(15) . . no
C31 C32 1.348(14) . . no
C32 C33 1.374(13) . . no
C1 H1A 0.9500 . . no
C2 H2A 0.9500 . . no
C3 H3A 0.9500 . . no
C4 H4A 0.9500 . . no
C5 H5A 0.9500 . . no
C6 H6 1.0000 . . no
C7 H7B 0.9900 . . no
C7 H7A 0.9900 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 C35 1.422(11) . . no
C34 C38 1.453(13) . . no
C35 C36 1.420(13) . . no
C36 C37 1.431(12) . . no
C37 C38 1.406(12) . . no
C39 C40 1.521(12) . . no
C39 C42 1.551(8) . . no
C40 C41 1.535(11) . . no
C43 C44 1.396(10) . . no
C43 C48 1.374(12) . . no
C44 C45 1.379(12) . . no
C45 C46 1.377(13) . . no
C46 C47 1.390(11) . . no
C47 C48 1.409(12) . . no
C49 C50 1.429(12) . . no
C49 C54 1.387(11) . . no
C50 C51 1.382(12) . . no
C51 C52 1.391(13) . . no
C52 C53 1.395(14) . . no
C53 C54 1.382(12) . . no
C55 C56 1.375(13) . . no
C55 C60 1.414(14) . . no
C56 C57 1.419(15) . . no
C57 C58 1.352(18) . . no
C58 C59 1.400(16) . . no
C59 C60 1.373(16) . . no
C61 C62 1.429(12) . . no
C61 C66 1.367(12) . . no
C62 C63 1.359(12) . . no
C63 C64 1.395(14) . . no
C64 C65 1.381(13) . . no
C65 C66 1.405(13) . . no
C34 H34A 0.9500 . . no
C35 H35A 0.9500 . . no
C36 H36A 0.9500 . . no
C37 H37A 0.9500 . . no
C38 H38A 0.9500 . . no
C39 H39 1.0000 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C41 H41A 0.9900 . . no
C41 H41B 0.9900 . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C56 H56 0.9500 . . no
C57 H57 0.9500 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ru1 H17 3.1200 . . no
Ru1 H23 3.1500 . . no
Ru1 H29 3.5800 . . no
Ru2 H48 3.1700 . . no
Ru2 H54 3.5900 . . no
Ru2 H56 3.1200 . . no
Cl1 C5 3.523(8) . . no
Cl1 C6 3.457(8) . . no
Cl1 C8 3.640(8) . . no
Cl1 C11 3.501(9) . . no
Cl1 C23 3.528(9) . . no
Cl1 C46 3.566(9) . 1_565 no
Cl1 C47 3.537(9) . 1_565 no
Cl1 P2 3.328(3) . . no
Cl1 C1 3.376(9) . . no
Cl1 P1 3.233(3) . . no
Cl2 C66 3.495(10) . . no
Cl2 C24 3.643(9) . 1_545 no
Cl2 C25 3.565(9) . 1_545 no
Cl2 P4 3.242(3) . . no
Cl2 C41 3.496(9) . . no
Cl2 C48 3.508(9) . . no
Cl2 P3 3.328(3) . . no
Cl2 C36 3.556(8) . . no
Cl2 C37 3.346(9) . . no
Cl2 C39 3.488(8) . . no
Cl1 H30 2.8400 . 1_455 no
Cl1 H46 2.9800 . 1_565 no
Cl1 H47 2.9300 . 1_565 no
Cl1 H6 2.8100 . . no
Cl1 H11 3.0000 . . no
Cl1 H23 2.8200 . . no
Cl2 H24 3.1100 . 1_545 no
Cl2 H25 2.9600 . 1_545 no
Cl2 H41B 2.9800 . . no
Cl2 H48 2.7200 . . no
Cl2 H53 2.9000 . 1_655 no
Cl2 H66 2.9000 . . no
Cl2 H39 2.8000 . . no
P1 C8 3.472(6) . . no
P1 Cl1 3.233(3) . . no
P1 P2 3.259(3) . . no
P1 C5 3.562(9) . . no
P1 C4 3.191(9) . . no
P2 Cl1 3.328(3) . . no
P2 P1 3.259(3) . . no
P2 C2 3.444(9) . . no
P2 C3 3.495(8) . . no
P2 C6 3.444(8) . . no
P3 P4 3.246(3) . . no
P3 Cl2 3.328(3) . . no
P3 C38 3.493(9) . . no
P3 C41 3.503(9) . . no
P3 C34 3.518(8) . . no
P4 C39 3.369(6) . . no
P4 C35 3.197(9) . . no
P4 C36 3.548(9) . . no
P4 P3 3.246(3) . . no
P4 Cl2 3.242(3) . . no
P1 H4A 3.1200 . . no
P4 H35A 3.1400 . . no
C1 Cl1 3.376(9) . . no
C1 C3 2.273(13) . . no
C1 C4 2.300(14) . . no
C2 P2 3.444(9) . . no
C2 C4 2.302(12) . . no
C2 C19 3.596(12) . 2_756 no
C2 C5 2.310(11) . . no
C3 C29 3.342(11) . . no
C3 C19 3.440(13) . 2_756 no
C3 C5 2.315(11) . . no
C3 P2 3.495(8) . . no
C3 C1 2.273(13) . . no
C4 C2 2.302(12) . . no
C4 C1 2.300(14) . . no
C4 C17 3.588(14) . . no
C4 P1 3.191(9) . . no
C5 C2 2.310(11) . . no
C5 C42 3.433(8) . 2_656 no
C5 C3 2.315(11) . . no
C5 P1 3.562(9) . . no
C5 Cl1 3.523(8) . . no
C7 C33 3.436(11) . . no
C9 C21 3.260(12) . . no
C9 C42 3.597(12) . . no
C9 C11 3.350(12) . . no
C11 Cl1 3.501(9) . . no
C11 C9 3.350(12) . . no
C15 C21 3.218(11) . . no
C17 C4 3.588(14) . . no
C17 C28 3.549(11) . . no
C19 C51 3.541(11) . 1_655 no
C19 C2 3.596(12) . 2_746 no
C19 C3 3.440(13) . 2_746 no
C21 C15 3.218(11) . . no
C21 C9 3.260(12) . . no
C23 Cl1 3.528(9) . . no
C24 Cl2 3.643(9) . 1_565 no
C25 Cl2 3.565(9) . 1_565 no
C27 C29 3.596(11) . . no
C28 C17 3.549(11) . . no
C29 C27 3.596(11) . . no
C29 C3 3.342(11) . . no
C30 C64 3.579(13) . 2_757 no
C32 C58 3.518(12) . 1_655 no
C32 C59 3.595(11) . 1_655 no
C33 C7 3.436(11) . . no
C34 P3 3.518(8) . . no
C34 C58 3.394(14) . 2_547 no
C34 C54 3.351(10) . . no
C34 C37 2.315(12) . . no
C34 C36 2.334(11) . . no
C35 C38 2.293(12) . . no
C35 P4 3.197(9) . . no
C35 C56 3.579(14) . . no
C35 C37 2.280(13) . . no
C36 Cl2 3.556(8) . . no
C36 C38 2.314(11) . . no
C36 C34 2.334(11) . . no
C36 P4 3.548(9) . . no
C37 Cl2 3.346(9) . . no
C37 C34 2.315(12) . . no
C37 C35 2.280(13) . . no
C38 P3 3.493(9) . . no
C38 C58 3.580(13) . 2_547 no
C38 C36 2.314(11) . . no
C38 C35 2.293(12) . . no
C40 C50 3.468(11) . . no
C42 C44 3.255(11) . . no
C42 C9 3.597(12) . . no
C42 C50 3.436(11) . . no
C42 C5 3.433(8) . 2_646 no
C44 C42 3.255(11) . . no
C44 C54 3.410(10) . . no
C46 Cl1 3.566(9) . 1_545 no
C47 Cl1 3.537(9) . 1_545 no
C48 Cl2 3.508(9) . . no
C49 C56 3.494(11) . . no
C50 C42 3.436(11) . . no
C50 C40 3.468(11) . . no
C50 C56 3.595(10) . . no
C51 C19 3.541(11) . 1_455 no
C54 C44 3.410(10) . . no
C54 C34 3.351(10) . . no
C56 C35 3.579(14) . . no
C56 C50 3.595(10) . . no
C56 C49 3.494(11) . . no
C58 C34 3.394(14) . 2_557 no
C58 C32 3.518(12) . 1_455 no
C58 C38 3.580(13) . 2_557 no
C59 C32 3.595(11) . 1_455 no
C60 C62 3.254(13) . . no
C62 C60 3.254(13) . . no
C64 C30 3.579(13) . 2_747 no
C66 Cl2 3.495(10) . . no
C1 H2A 2.0900 . . no
C1 H5A 2.1600 . . no
C2 H29 2.9200 . . no
C2 H1A 2.0900 . . no
C2 H19 3.0800 . 2_756 no
C2 H3A 2.1100 . . no
C3 H4A 2.1500 . . no
C3 H19 2.7200 . 2_756 no
C3 H29 2.8100 . . no
C3 H2A 2.1000 . . no
C3 H17 2.8900 . . no
C4 H3A 2.1500 . . no
C4 H5A 2.1300 . . no
C4 H19 2.8200 . 2_756 no
C5 H4A 2.1200 . . no
C5 H1A 2.1500 . . no
C5 H42A 3.1000 . 2_656 no
C6 H11 2.8500 . . no
C7 H31 3.1000 . 1_455 no
C7 H33 2.8000 . . no
C8 H33 2.6800 . . no
C9 H40B 2.9100 . . no
C9 H11 3.0900 . . no
C9 H42A 2.9400 . . no
C9 H21 2.8300 . . no
C10 H9C 2.6900 . . no
C10 H21 2.8600 . . no
C11 H6 3.0000 . . no
C11 H9C 2.6400 . . no
C13 H1A 3.0500 . 2_646 no
C14 H1A 2.9600 . 2_646 no
C15 H21 2.8900 . . no
C15 H1A 3.0000 . 2_646 no
C16 H7A 2.8400 . . no
C16 H9B 2.8900 . . no
C16 H15 2.7500 . . no
C17 H51 3.0600 . 1_655 no
C18 H51 2.9900 . 1_655 no
C19 H51 3.1000 . 1_655 no
C20 H46 3.0100 . 2_656 no
C21 H15 2.8100 . . no
C21 H9B 2.6100 . . no
C25 H38A 3.0300 . 1_665 no
C25 H62 2.9500 . 2_657 no
C26 H38A 2.9700 . 1_665 no
C26 H65 3.0800 . 2_757 no
C26 H62 2.8100 . 2_657 no
C27 H65 3.0600 . 2_757 no
C27 H8A 3.0700 . . no
C28 H17 2.8000 . . no
C28 H27 2.7400 . . no
C29 H64 2.9700 . 2_757 no
C29 H17 3.0700 . . no
C29 H3A 2.7400 . . no
C30 H6 3.0200 . 1_655 no
C30 H64 2.9900 . 2_757 no
C31 H6 3.0600 . 1_655 no
C33 H7A 2.7900 . . no
C33 H8A 2.8600 . . no
C34 H58 2.7000 . 2_547 no
C34 H54 2.8400 . . no
C34 H56 2.8300 . . no
C34 H35A 2.1100 . . no
C34 H38A 2.1500 . . no
C35 H56 3.1000 . . no
C35 H58 2.7500 . 2_547 no
C35 H34A 2.1300 . . no
C35 H36A 2.1300 . . no
C36 H37A 2.1300 . . no
C36 H35A 2.1100 . . no
C37 H60 3.1000 . 2_647 no
C37 H36A 2.1400 . . no
C37 H38A 2.1100 . . no
C38 H34A 2.1600 . . no
C38 H54 2.9900 . . no
C38 H37A 2.1000 . . no
C38 H58 3.0800 . 2_547 no
C39 H50 2.8200 . . no
C40 H50 2.8300 . . no
C40 H52 3.0900 . 1_655 no
C40 H9A 2.9900 . . no
C41 H66 2.8300 . . no
C42 H50 2.8700 . . no
C42 H9A 3.0900 . . no
C42 H5A 2.9800 . 2_646 no
C43 H42C 2.5900 . . no
C43 H54 3.0900 . . no
C44 H42C 2.5500 . . no
C45 H15 3.0500 . 2_646 no
C45 H2A 2.9600 . 1_445 no
C46 H2A 3.0500 . 1_445 no
C46 H15 3.0700 . 2_646 no
C47 H63 3.0100 . 2_647 no
C49 H40A 3.1000 . . no
C49 H56 2.7900 . . no
C49 H44 2.6300 . . no
C50 H42B 2.8000 . . no
C50 H40A 2.7700 . . no
C53 H13 2.9800 . 2_546 no
C54 H44 3.0300 . . no
C54 H56 3.0700 . . no
C54 H13 3.0700 . 2_546 no
C54 H34A 2.7500 . . no
C55 H62 2.7700 . . no
C55 H40A 2.8800 . . no
C58 H32 3.0700 . 1_455 no
C59 H25 3.0600 . 2_647 no
C60 H41A 2.9500 . . no
C60 H62 2.8900 . . no
C61 H37A 3.0100 . 2_657 no
C61 H60 2.9200 . . no
C62 H60 3.0000 . . no
C62 H37A 2.9100 . 2_657 no
C63 H37A 2.9400 . 2_657 no
C64 H37A 3.1000 . 2_657 no
C66 H41B 2.8800 . . no
H1A C13 3.0500 . 2_656 no
H1A C14 2.9600 . 2_656 no
H1A C15 3.0000 . 2_656 no
H2A H29 2.5600 . . no
H2A C45 2.9600 . 1_665 no
H2A C46 3.0500 . 1_665 no
H3A H17 2.4700 . . no
H3A C29 2.7400 . . no
H3A H29 2.3400 . . no
H4A H15 2.5800 . . no
H5A C42 2.9800 . 2_656 no
H5A H42A 2.4400 . 2_656 no
H6 C11 3.0000 . . no
H6 C30 3.0200 . 1_455 no
H6 Cl1 2.8100 . . no
H6 H8B 2.4500 . . no
H6 H11 2.3700 . . no
H6 C31 3.0600 . 1_455 no
H6 H30 2.5600 . 1_455 no
H7A H33 2.2100 . . no
H7A H51 2.4800 . 1_655 no
H7A C33 2.7900 . . no
H7A C16 2.8400 . . no
H7B H9A 2.4000 . . no
H7B H40B 2.5200 . . no
H8A C27 3.0700 . . no
H8A C33 2.8600 . . no
H8A H33 2.2900 . . no
H8B H6 2.4500 . . no
H9A H40B 2.1500 . . no
H9A C40 2.9900 . . no
H9A C42 3.0900 . . no
H9A H7B 2.4000 . . no
H9B H21 2.2600 . . no
H9B H42A 2.4800 . . no
H9B C21 2.6100 . . no
H9B C16 2.8900 . . no
H9C C11 2.6400 . . no
H9C H11 2.5000 . . no
H9C C10 2.6900 . . no
H11 C9 3.0900 . . no
H11 Cl1 3.0000 . . no
H11 C6 2.8500 . . no
H11 H9C 2.5000 . . no
H11 H6 2.3700 . . no
H12 H45 2.5600 . 2_556 no
H13 C53 2.9800 . 2_556 no
H13 C54 3.0700 . 2_556 no
H14 H24 2.5100 . 2_646 no
H15 C16 2.7500 . . no
H15 C45 3.0500 . 2_656 no
H15 C46 3.0700 . 2_656 no
H15 C21 2.8100 . . no
H15 H4A 2.5800 . . no
H17 Ru1 3.1200 . . no
H17 C29 3.0700 . . no
H17 C3 2.8900 . . no
H17 C28 2.8000 . . no
H17 H3A 2.4700 . . no
H19 C2 3.0800 . 2_746 no
H19 C3 2.7200 . 2_746 no
H19 C4 2.8200 . 2_746 no
H21 C9 2.8300 . . no
H21 C10 2.8600 . . no
H21 C15 2.8900 . . no
H21 H9B 2.2600 . . no
H23 Ru1 3.1500 . . no
H23 Cl1 2.8200 . . no
H24 H14 2.5100 . 2_656 no
H24 Cl2 3.1100 . 1_565 no
H25 Cl2 2.9600 . 1_565 no
H25 C59 3.0600 . 2_657 no
H26 H65 2.5400 . 2_757 no
H27 C28 2.7400 . . no
H27 H65 2.5200 . 2_757 no
H29 C2 2.9200 . . no
H29 C3 2.8100 . . no
H29 Ru1 3.5800 . . no
H29 H3A 2.3400 . . no
H29 H2A 2.5600 . . no
H30 Cl1 2.8400 . 1_655 no
H30 H6 2.5600 . 1_655 no
H31 C7 3.1000 . 1_655 no
H32 H40A 2.5100 . 1_655 no
H32 C58 3.0700 . 1_655 no
H33 C7 2.8000 . . no
H33 H8A 2.2900 . . no
H33 C8 2.6800 . . no
H33 H7A 2.2100 . . no
H34A C54 2.7500 . . no
H34A H54 2.3600 . . no
H34A H56 2.4100 . . no
H37A C61 3.0100 . 2_647 no
H37A C62 2.9100 . 2_647 no
H37A C63 2.9400 . 2_647 no
H37A C64 3.1000 . 2_647 no
H37A H60 2.5300 . 2_647 no
H38A C25 3.0300 . 1_445 no
H38A C26 2.9700 . 1_445 no
H39 Cl2 2.8000 . . no
H39 H41B 2.3700 . . no
H39 H53 2.5700 . 1_655 no
H40A C49 3.1000 . . no
H40A C50 2.7700 . . no
H40A C55 2.8800 . . no
H40A H32 2.5100 . 1_455 no
H40A H50 2.1500 . . no
H40B C9 2.9100 . . no
H40B H7B 2.5200 . . no
H40B H9A 2.1500 . . no
H40B H42A 2.3800 . . no
H40B H52 2.5700 . 1_655 no
H41A C60 2.9500 . . no
H41A H60 2.5800 . . no
H41B Cl2 2.9800 . . no
H41B C66 2.8800 . . no
H41B H39 2.3700 . . no
H41B H66 2.2700 . . no
H42A C9 2.9400 . . no
H42A H9B 2.4800 . . no
H42A H40B 2.3800 . . no
H42A C5 3.1000 . 2_646 no
H42A H5A 2.4400 . 2_646 no
H42B C50 2.8000 . . no
H42B H50 2.1700 . . no
H42C C43 2.5900 . . no
H42C C44 2.5500 . . no
H44 C49 2.6300 . . no
H44 C54 3.0300 . . no
H45 H12 2.5600 . 2_546 no
H46 Cl1 2.9800 . 1_545 no
H46 C20 3.0100 . 2_646 no
H47 Cl1 2.9300 . 1_545 no
H47 H63 2.3400 . 2_647 no
H48 Ru2 3.1700 . . no
H48 Cl2 2.7200 . . no
H50 C39 2.8200 . . no
H50 C40 2.8300 . . no
H50 C42 2.8700 . . no
H50 H40A 2.1500 . . no
H50 H42B 2.1700 . . no
H51 C17 3.0600 . 1_455 no
H51 C18 2.9900 . 1_455 no
H51 C19 3.1000 . 1_455 no
H51 H7A 2.4800 . 1_455 no
H52 C40 3.0900 . 1_455 no
H52 H40B 2.5700 . 1_455 no
H53 Cl2 2.9000 . 1_455 no
H53 H39 2.5700 . 1_455 no
H54 Ru2 3.5900 . . no
H54 C34 2.8400 . . no
H54 C38 2.9900 . . no
H54 C43 3.0900 . . no
H54 H34A 2.3600 . . no
H56 Ru2 3.1200 . . no
H56 C34 2.8300 . . no
H56 C35 3.1000 . . no
H56 C49 2.7900 . . no
H56 C54 3.0700 . . no
H56 H34A 2.4100 . . no
H58 C34 2.7000 . 2_557 no
H58 C35 2.7500 . 2_557 no
H58 C38 3.0800 . 2_557 no
H60 C61 2.9200 . . no
H60 C62 3.0000 . . no
H60 H41A 2.5800 . . no
H60 C37 3.1000 . 2_657 no
H60 H37A 2.5300 . 2_657 no
H62 C55 2.7700 . . no
H62 C60 2.8900 . . no
H62 C25 2.9500 . 2_647 no
H62 C26 2.8100 . 2_647 no
H63 C47 3.0100 . 2_657 no
H63 H47 2.3400 . 2_657 no
H64 C29 2.9700 . 2_747 no
H64 C30 2.9900 . 2_747 no
H65 C26 3.0800 . 2_747 no
H65 C27 3.0600 . 2_747 no
H65 H26 2.5400 . 2_747 no
H65 H27 2.5200 . 2_747 no
H66 Cl2 2.9000 . . no
H66 C41 2.8300 . . no
H66 H41B 2.2700 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 Cl1 1.0000 2.8100 3.457(8) 123.00 . yes
C23 H23 Cl1 0.9500 2.8200 3.528(9) 132.00 . yes
C39 H39 Cl2 1.0000 2.8000 3.488(8) 126.00 . yes
C48 H48 Cl2 0.9500 2.7200 3.508(9) 141.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Ru1 P1 C6 -49.2(3) . . . . no
P2 Ru1 P1 C6 40.2(3) . . . . no
C1 Ru1 P1 C6 -138.8(5) . . . . no
C2 Ru1 P1 C6 152.5(5) . . . . no
C3 Ru1 P1 C6 144.9(4) . . . . no
C4 Ru1 P1 C6 177.0(3) . . . . no
C5 Ru1 P1 C6 -147.3(4) . . . . no
Cl1 Ru1 P1 C10 69.4(3) . . . . no
P2 Ru1 P1 C10 158.7(3) . . . . no
C1 Ru1 P1 C10 -20.2(5) . . . . no
C2 Ru1 P1 C10 -89.0(5) . . . . no
C3 Ru1 P1 C10 -96.5(4) . . . . no
C4 Ru1 P1 C10 -64.4(3) . . . . no
C5 Ru1 P1 C10 -28.7(4) . . . . no
Cl1 Ru1 P1 C16 -172.0(2) . . . . no
P2 Ru1 P1 C16 -82.7(2) . . . . no
C1 Ru1 P1 C16 98.4(5) . . . . no
C2 Ru1 P1 C16 29.6(5) . . . . no
C3 Ru1 P1 C16 22.1(3) . . . . no
C4 Ru1 P1 C16 54.2(3) . . . . no
C5 Ru1 P1 C16 89.9(3) . . . . no
Cl1 Ru1 P2 C8 50.3(3) . . . . no
P1 Ru1 P2 C8 -36.6(3) . . . . no
C1 Ru1 P2 C8 142.7(4) . . . . no
C2 Ru1 P2 C8 169.3(4) . . . . no
C3 Ru1 P2 C8 -153.2(4) . . . . no
C4 Ru1 P2 C8 -130.9(5) . . . . no
Cl1 Ru1 P2 C22 -66.8(3) . . . . no
P1 Ru1 P2 C22 -153.6(3) . . . . no
C1 Ru1 P2 C22 25.6(4) . . . . no
C2 Ru1 P2 C22 52.2(4) . . . . no
C3 Ru1 P2 C22 89.8(4) . . . . no
C4 Ru1 P2 C22 112.0(5) . . . . no
Cl1 Ru1 P2 C28 173.9(3) . . . . no
P1 Ru1 P2 C28 87.0(3) . . . . no
C1 Ru1 P2 C28 -93.8(4) . . . . no
C2 Ru1 P2 C28 -67.1(4) . . . . no
C3 Ru1 P2 C28 -29.6(4) . . . . no
C4 Ru1 P2 C28 -7.4(5) . . . . no
Cl1 Ru1 C1 C2 139.8(5) . . . . no
P1 Ru1 C1 C2 -132.5(4) . . . . no
P2 Ru1 C1 C2 48.9(6) . . . . no
C3 Ru1 C1 C2 -36.7(5) . . . . no
C4 Ru1 C1 C2 -80.8(5) . . . . no
C5 Ru1 C1 C2 -119.1(7) . . . . no
Cl1 Ru1 C1 C5 -101.1(5) . . . . no
P1 Ru1 C1 C5 -13.3(7) . . . . no
P2 Ru1 C1 C5 168.0(4) . . . . no
C2 Ru1 C1 C5 119.1(7) . . . . no
C3 Ru1 C1 C5 82.5(5) . . . . no
C4 Ru1 C1 C5 38.4(5) . . . . no
C2 Ru1 C3 C4 -116.4(7) . . . . no
C5 Ru1 C3 C4 -37.6(5) . . . . no
C5 Ru1 C2 C3 -81.7(5) . . . . no
C4 Ru1 C2 C1 80.0(5) . . . . no
C5 Ru1 C2 C1 37.4(5) . . . . no
Cl1 Ru1 C4 C3 142.2(4) . . . . no
Cl1 Ru1 C2 C1 -47.4(5) . . . . no
P1 Ru1 C2 C1 107.8(6) . . . . no
P2 Ru1 C2 C1 -141.7(5) . . . . no
C3 Ru1 C2 C1 119.1(7) . . . . no
C3 Ru1 C4 C5 -116.7(8) . . . . no
C4 Ru1 C3 C2 116.4(7) . . . . no
Cl1 Ru1 C2 C3 -166.5(4) . . . . no
P1 Ru1 C2 C3 -11.3(8) . . . . no
P2 Ru1 C2 C3 99.2(4) . . . . no
C1 Ru1 C2 C3 -119.1(7) . . . . no
C4 Ru1 C2 C3 -39.1(5) . . . . no
C1 Ru1 C3 C2 35.7(5) . . . . no
C1 Ru1 C4 C3 78.0(6) . . . . no
C5 Ru1 C3 C2 78.8(5) . . . . no
Cl1 Ru1 C5 C1 82.6(5) . . . . no
Cl1 Ru1 C3 C2 27.6(8) . . . . no
P1 Ru1 C3 C2 174.2(4) . . . . no
P2 Ru1 C3 C2 -88.1(4) . . . . no
C2 Ru1 C4 C5 -79.4(6) . . . . no
C2 Ru1 C5 C1 -35.4(5) . . . . no
C2 Ru1 C4 C3 37.3(5) . . . . no
Cl1 Ru1 C3 C4 -88.7(7) . . . . no
P1 Ru1 C3 C4 57.8(6) . . . . no
P2 Ru1 C3 C4 155.5(5) . . . . no
C1 Ru1 C3 C4 -80.7(6) . . . . no
P2 Ru1 C4 C3 -36.1(7) . . . . no
C3 Ru1 C5 C4 38.7(5) . . . . no
C3 Ru1 C5 C1 -77.1(5) . . . . no
C5 Ru1 C4 C3 116.7(8) . . . . no
Cl1 Ru1 C4 C5 25.5(7) . . . . no
P1 Ru1 C4 C5 113.1(5) . . . . no
P1 Ru1 C4 C3 -130.2(5) . . . . no
C1 Ru1 C4 C5 -38.7(5) . . . . no
Cl1 Ru1 C5 C4 -161.7(5) . . . . no
P1 Ru1 C5 C4 -72.5(5) . . . . no
C4 Ru1 C5 C1 -115.7(7) . . . . no
P1 Ru1 C5 C1 171.7(5) . . . . no
C2 Ru1 C5 C4 80.4(6) . . . . no
P2 Ru1 C4 C5 -152.8(4) . . . . no
C1 Ru1 C5 C4 115.7(7) . . . . no
C38 Ru2 P3 C49 68.3(4) . . . . no
C38 Ru2 P4 C55 -33.4(5) . . . . no
C34 Ru2 P3 C39 154.9(4) . . . . no
C37 Ru2 P3 C49 95.3(4) . . . . no
C35 Ru2 P3 C39 133.6(5) . . . . no
Cl2 Ru2 P4 C61 -70.3(3) . . . . no
P3 Ru2 P4 C61 -159.4(3) . . . . no
Cl2 Ru2 P3 C39 -48.1(3) . . . . no
C38 Ru2 C35 C34 -39.5(5) . . . . no
P3 Ru2 C34 C38 90.1(4) . . . . no
P4 Ru2 C34 C38 -172.6(4) . . . . no
C35 Ru2 C34 C38 -114.1(7) . . . . no
Cl2 Ru2 P4 C41 47.6(3) . . . . no
P4 Ru2 P3 C39 39.2(3) . . . . no
C37 Ru2 C35 C34 -81.0(6) . . . . no
P4 Ru2 C35 C34 129.2(5) . . . . no
C36 Ru2 C35 C34 -119.1(8) . . . . no
P3 Ru2 C37 C38 -48.8(6) . . . . no
P4 Ru2 C37 C38 133.6(4) . . . . no
Cl2 Ru2 C35 C36 -23.2(7) . . . . no
P3 Ru2 C35 C36 154.4(4) . . . . no
P4 Ru2 C35 C36 -111.7(5) . . . . no
C34 Ru2 C35 C36 119.1(8) . . . . no
C37 Ru2 C35 C36 38.1(5) . . . . no
C38 Ru2 C35 C36 79.7(6) . . . . no
C38 Ru2 P3 C39 -166.4(4) . . . . no
Cl2 Ru2 P3 C43 69.2(3) . . . . no
P4 Ru2 P3 C43 156.5(3) . . . . no
Cl2 Ru2 C36 C35 163.5(5) . . . . no
P4 Ru2 C36 C35 73.8(5) . . . . no
C34 Ru2 C36 C35 -36.7(5) . . . . no
C37 Ru2 C36 C35 -116.1(7) . . . . no
C38 Ru2 C36 C35 -79.6(6) . . . . no
Cl2 Ru2 C36 C37 -80.4(5) . . . . no
P4 Ru2 C36 C37 -170.1(4) . . . . no
C34 Ru2 C36 C37 79.4(5) . . . . no
C35 Ru2 C36 C37 116.1(7) . . . . no
C38 Ru2 C36 C37 36.5(5) . . . . no
C36 Ru2 C34 C38 -77.7(5) . . . . no
P3 Ru2 P4 C41 -41.5(3) . . . . no
C34 Ru2 P4 C41 -146.3(4) . . . . no
Cl2 Ru2 C37 C36 103.1(5) . . . . no
P3 Ru2 C37 C36 -166.8(4) . . . . no
P4 Ru2 C37 C36 15.6(7) . . . . no
C34 Ru2 C37 C36 -81.0(5) . . . . no
C35 Ru2 C37 C36 -38.2(5) . . . . no
C38 Ru2 C37 C36 -118.0(7) . . . . no
Cl2 Ru2 C37 C38 -138.9(5) . . . . no
C34 Ru2 P4 C55 -23.6(4) . . . . no
C35 Ru2 P4 C55 -55.2(4) . . . . no
C34 Ru2 C37 C38 37.0(5) . . . . no
C35 Ru2 C37 C38 79.8(5) . . . . no
C36 Ru2 C37 C38 118.0(7) . . . . no
C35 Ru2 P3 C49 8.3(5) . . . . no
C34 Ru2 P4 C61 95.8(4) . . . . no
C35 Ru2 P4 C61 64.3(4) . . . . no
Cl2 Ru2 C38 C34 167.5(4) . . . . no
P3 Ru2 C38 C34 -98.0(4) . . . . no
P4 Ru2 C38 C34 14.5(7) . . . . no
C35 Ru2 C38 C34 39.3(5) . . . . no
C36 Ru2 C38 C34 82.0(5) . . . . no
C37 Ru2 C38 C34 119.4(7) . . . . no
Cl2 Ru2 C38 C37 48.1(5) . . . . no
P3 Ru2 C38 C37 142.6(4) . . . . no
P4 Ru2 C38 C37 -104.9(6) . . . . no
C34 Ru2 C38 C37 -119.4(7) . . . . no
C35 Ru2 C38 C37 -80.1(5) . . . . no
C36 Ru2 C38 C37 -37.4(5) . . . . no
Cl2 Ru2 C34 C38 -26.1(8) . . . . no
C38 Ru2 P4 C41 -156.0(5) . . . . no
C37 Ru2 C34 C38 -35.6(4) . . . . no
P3 Ru2 C35 C34 35.2(7) . . . . no
C37 Ru2 P3 C39 -139.4(4) . . . . no
C35 Ru2 P4 C41 -177.8(4) . . . . no
C36 Ru2 P4 C41 146.4(4) . . . . no
C37 Ru2 P4 C41 136.6(5) . . . . no
C38 Ru2 P4 C61 86.1(5) . . . . no
Cl2 Ru2 C35 C34 -142.3(4) . . . . no
C35 Ru2 P3 C43 -109.1(5) . . . . no
C38 Ru2 P3 C43 -49.1(4) . . . . no
Cl2 Ru2 P3 C49 -173.5(3) . . . . no
C36 Ru2 P4 C55 -91.0(4) . . . . no
C37 Ru2 P4 C55 -100.7(5) . . . . no
C34 Ru2 P3 C49 29.6(4) . . . . no
C34 Ru2 P3 C43 -87.8(4) . . . . no
C36 Ru2 P4 C61 28.4(4) . . . . no
C37 Ru2 P3 C43 -22.0(4) . . . . no
P3 Ru2 P4 C55 81.2(3) . . . . no
C38 Ru2 C34 C35 114.1(7) . . . . no
C37 Ru2 P4 C61 18.7(5) . . . . no
C37 Ru2 C34 C35 78.6(6) . . . . no
Cl2 Ru2 P4 C55 170.3(3) . . . . no
C36 Ru2 C34 C35 36.4(6) . . . . no
Cl2 Ru2 C34 C35 88.1(7) . . . . no
P3 Ru2 C34 C35 -155.8(5) . . . . no
P4 Ru2 P3 C49 -86.1(3) . . . . no
P4 Ru2 C34 C35 -58.5(6) . . . . no
Ru1 P1 C6 C9 170.4(5) . . . . no
Ru1 P1 C16 C17 17.1(6) . . . . no
C10 P1 C6 C9 48.2(7) . . . . no
C16 P1 C10 C15 -37.4(8) . . . . no
C6 P1 C16 C17 -111.6(6) . . . . no
Ru1 P1 C10 C15 89.9(7) . . . . no
Ru1 P1 C10 C11 -84.7(7) . . . . no
C16 P1 C6 C9 -59.3(6) . . . . no
C10 P1 C16 C21 -38.6(7) . . . . no
C16 P1 C6 C7 68.5(6) . . . . no
C6 P1 C10 C15 -145.1(7) . . . . no
Ru1 P1 C6 C7 -61.8(6) . . . . no
C6 P1 C16 C21 69.9(7) . . . . no
C10 P1 C6 C7 176.0(6) . . . . no
C16 P1 C10 C11 148.1(7) . . . . no
Ru1 P1 C16 C21 -161.3(6) . . . . no
C6 P1 C10 C11 40.4(8) . . . . no
C10 P1 C16 C17 139.9(6) . . . . no
Ru1 P2 C28 C33 -120.8(6) . . . . no
C8 P2 C28 C29 -172.7(6) . . . . no
Ru1 P2 C22 C23 18.6(8) . . . . no
Ru1 P2 C8 C7 51.9(6) . . . . no
C22 P2 C28 C33 112.3(7) . . . . no
C22 P2 C28 C29 -69.9(6) . . . . no
Ru1 P2 C28 C29 56.9(7) . . . . no
C8 P2 C22 C27 68.5(7) . . . . no
C8 P2 C22 C23 -108.0(7) . . . . no
C28 P2 C22 C23 146.0(7) . . . . no
C8 P2 C28 C33 9.5(7) . . . . no
C22 P2 C8 C7 177.6(5) . . . . no
C28 P2 C8 C7 -78.1(6) . . . . no
C28 P2 C22 C27 -37.5(7) . . . . no
Ru1 P2 C22 C27 -164.9(5) . . . . no
C39 P3 C49 C50 -6.8(7) . . . . no
C49 P3 C39 C42 -62.7(6) . . . . no
C49 P3 C39 C40 70.4(6) . . . . no
Ru2 P3 C49 C50 120.7(5) . . . . no
C49 P3 C43 C48 -153.2(7) . . . . no
Ru2 P3 C49 C54 -59.5(6) . . . . no
C43 P3 C49 C50 -113.0(6) . . . . no
C39 P3 C43 C44 -81.8(7) . . . . no
C39 P3 C43 C48 95.4(7) . . . . no
C43 P3 C49 C54 66.8(6) . . . . no
C39 P3 C49 C54 172.9(5) . . . . no
C43 P3 C39 C42 42.4(6) . . . . no
C43 P3 C39 C40 175.5(6) . . . . no
Ru2 P3 C39 C40 -58.7(6) . . . . no
Ru2 P3 C43 C48 -27.8(8) . . . . no
Ru2 P3 C43 C44 155.0(6) . . . . no
Ru2 P3 C39 C42 168.2(5) . . . . no
C49 P3 C43 C44 29.5(7) . . . . no
C41 P4 C55 C60 -60.3(7) . . . . no
Ru2 P4 C55 C60 169.3(6) . . . . no
C41 P4 C55 C56 116.5(7) . . . . no
C61 P4 C55 C60 45.0(7) . . . . no
C61 P4 C55 C56 -138.3(7) . . . . no
C55 P4 C61 C62 34.3(9) . . . . no
Ru2 P4 C61 C66 80.3(8) . . . . no
C61 P4 C41 C40 -178.3(6) . . . . no
C41 P4 C61 C62 139.6(8) . . . . no
C55 P4 C61 C66 -151.9(8) . . . . no
Ru2 P4 C55 C56 -13.9(8) . . . . no
C55 P4 C41 C40 -72.2(7) . . . . no
Ru2 P4 C41 C40 58.2(7) . . . . no
Ru2 P4 C61 C62 -93.4(8) . . . . no
C41 P4 C61 C66 -46.6(9) . . . . no
C2 C1 C5 Ru1 61.1(6) . . . . no
C2 C1 C5 C4 -0.7(9) . . . . no
C5 C1 C2 Ru1 -59.8(6) . . . . no
Ru1 C1 C5 C4 -61.7(5) . . . . no
C5 C1 C2 C3 0.1(10) . . . . no
Ru1 C1 C2 C3 59.9(6) . . . . no
Ru1 C2 C3 C4 62.3(6) . . . . no
C1 C2 C3 Ru1 -61.8(6) . . . . no
C1 C2 C3 C4 0.5(10) . . . . no
C2 C3 C4 Ru1 -64.5(6) . . . . no
C2 C3 C4 C5 -0.9(9) . . . . no
Ru1 C3 C4 C5 63.6(5) . . . . no
C3 C4 C5 Ru1 -62.6(5) . . . . no
Ru1 C4 C5 C1 63.6(5) . . . . no
C3 C4 C5 C1 1.0(9) . . . . no
C9 C6 C7 C8 -156.8(7) . . . . no
P1 C6 C7 C8 75.1(7) . . . . no
C6 C7 C8 P2 -69.7(7) . . . . no
C11 C10 C15 C14 0.0(13) . . . . no
C15 C10 C11 C12 0.8(13) . . . . no
P1 C10 C11 C12 175.5(7) . . . . no
P1 C10 C15 C14 -174.7(7) . . . . no
C10 C11 C12 C13 -0.9(15) . . . . no
C11 C12 C13 C14 0.1(16) . . . . no
C12 C13 C14 C15 0.7(15) . . . . no
C13 C14 C15 C10 -0.8(13) . . . . no
P1 C16 C21 C20 -178.9(6) . . . . no
C21 C16 C17 C18 -2.7(11) . . . . no
P1 C16 C17 C18 178.8(6) . . . . no
C17 C16 C21 C20 2.6(11) . . . . no
C16 C17 C18 C19 1.1(13) . . . . no
C17 C18 C19 C20 0.6(13) . . . . no
C18 C19 C20 C21 -0.6(13) . . . . no
C19 C20 C21 C16 -1.1(12) . . . . no
P2 C22 C27 C26 -177.4(6) . . . . no
C23 C22 C27 C26 -0.8(12) . . . . no
P2 C22 C23 C24 175.3(6) . . . . no
C27 C22 C23 C24 -1.3(12) . . . . no
C22 C23 C24 C25 1.5(13) . . . . no
C23 C24 C25 C26 0.3(13) . . . . no
C24 C25 C26 C27 -2.3(12) . . . . no
C25 C26 C27 C22 2.6(12) . . . . no
P2 C28 C29 C30 -175.5(6) . . . . no
C33 C28 C29 C30 2.5(12) . . . . no
P2 C28 C33 C32 175.6(6) . . . . no
C29 C28 C33 C32 -2.2(11) . . . . no
C28 C29 C30 C31 -1.8(13) . . . . no
C29 C30 C31 C32 0.9(13) . . . . no
C30 C31 C32 C33 -0.6(14) . . . . no
C31 C32 C33 C28 1.3(13) . . . . no
Ru2 C34 C38 C37 59.9(6) . . . . no
C38 C34 C35 Ru2 65.2(6) . . . . no
C35 C34 C38 C37 -3.5(9) . . . . no
C38 C34 C35 C36 2.2(9) . . . . no
C35 C34 C38 Ru2 -63.4(6) . . . . no
Ru2 C34 C35 C36 -63.0(6) . . . . no
C34 C35 C36 Ru2 62.2(6) . . . . no
Ru2 C35 C36 C37 -62.3(5) . . . . no
C34 C35 C36 C37 -0.1(9) . . . . no
C35 C36 C37 C38 -2.2(9) . . . . no
Ru2 C36 C37 C38 -63.4(6) . . . . no
C35 C36 C37 Ru2 61.2(5) . . . . no
C36 C37 C38 C34 3.6(10) . . . . no
C36 C37 C38 Ru2 62.4(6) . . . . no
Ru2 C37 C38 C34 -58.8(6) . . . . no
C42 C39 C40 C41 -151.7(7) . . . . no
P3 C39 C40 C41 73.9(8) . . . . no
C39 C40 C41 P4 -70.2(8) . . . . no
P3 C43 C44 C45 174.7(6) . . . . no
P3 C43 C48 C47 -175.2(6) . . . . no
C44 C43 C48 C47 2.1(12) . . . . no
C48 C43 C44 C45 -2.6(12) . . . . no
C43 C44 C45 C46 1.4(13) . . . . no
C44 C45 C46 C47 0.2(13) . . . . no
C45 C46 C47 C48 -0.7(13) . . . . no
C46 C47 C48 C43 -0.6(13) . . . . no
C54 C49 C50 C51 1.6(10) . . . . no
P3 C49 C50 C51 -178.7(6) . . . . no
C50 C49 C54 C53 -2.5(10) . . . . no
P3 C49 C54 C53 177.8(6) . . . . no
C49 C50 C51 C52 1.3(11) . . . . no
C50 C51 C52 C53 -3.5(12) . . . . no
C51 C52 C53 C54 2.6(12) . . . . no
C52 C53 C54 C49 0.4(11) . . . . no
P4 C55 C56 C57 -178.1(6) . . . . no
C56 C55 C60 C59 1.2(12) . . . . no
C60 C55 C56 C57 -1.3(12) . . . . no
P4 C55 C60 C59 177.9(6) . . . . no
C55 C56 C57 C58 1.4(12) . . . . no
C56 C57 C58 C59 -1.2(13) . . . . no
C57 C58 C59 C60 1.1(13) . . . . no
C58 C59 C60 C55 -1.0(12) . . . . no
P4 C61 C62 C63 176.9(8) . . . . no
C66 C61 C62 C63 3.1(15) . . . . no
P4 C61 C66 C65 -177.2(8) . . . . no
C62 C61 C66 C65 -3.3(15) . . . . no
C61 C62 C63 C64 -2.0(16) . . . . no
C62 C63 C64 C65 1.1(16) . . . . no
C63 C64 C65 C66 -1.2(16) . . . . no
C64 C65 C66 C61 2.4(16) . . . . no
