#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:00:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179772 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006899.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_7006899
loop_
_publ_author_name
'Moberg, Viktor'
'Homanen, Pertti'
'Selva, Simona'
'Persson, Roger'
'Haukka, Matti'
'Pakkanen, Tapani A.'
'Monari, Magda'
'Nordlander, Ebbe'
_publ_section_title
;
 Synthesis, characterization and reactivity of tetranuclear ruthenium
 hydrido clusters containing chiral phosphine ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              279
_journal_page_last               288
_journal_paper_doi               10.1039/b515273a
_journal_year                    2006
_chemical_formula_sum            'C42 H37 Cl3 O12 P2 Ru4'
_chemical_formula_weight         1306.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7512(2)
_cell_length_b                   18.7601(4)
_cell_length_c                   21.1114(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5050.14(16)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'ORTEP-3 (Farrugia 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1466
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14742
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.450
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         14742
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                7084
_reflns_number_total             14742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515273a.txt
_cod_data_source_block           H4Ru4(CO)10(DIOP)_(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7006899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.00538(4) 0.92344(3) 0.07356(2) 0.04007(13) Uani 1 d D . .
Ru2 Ru -0.14791(4) 1.01239(3) 0.14954(2) 0.03704(13) Uani 1 d D . .
Ru3 Ru -0.09238(4) 1.05936(3) 0.02912(2) 0.04285(14) Uani 1 d D . .
Ru4 Ru 0.06173(4) 1.07035(3) 0.12177(2) 0.04009(13) Uani 1 d D . .
H1 H -0.093(3) 0.9243(13) 0.134(2) 0.080 Uiso 1 d D . .
H2 H -0.025(2) 1.040(3) 0.1831(11) 0.080 Uiso 1 d D . .
H3 H -0.043(4) 0.9726(15) 0.0070(12) 0.080 Uiso 1 d D . .
H4 H 0.104(2) 0.9775(12) 0.112(3) 0.080 Uiso 1 d D . .
P1 P 0.08907(13) 0.84048(8) 0.14046(8) 0.0377(4) Uani 1 d . . .
P2 P -0.18481(13) 0.97027(9) 0.25251(8) 0.0394(4) Uani 1 d . . .
C1 C 0.1024(6) 0.9049(4) 0.0075(4) 0.058(2) Uani 1 d . . .
O1 O 0.1583(5) 0.8939(3) -0.0333(3) 0.104(2) Uani 1 d . . .
C2 C -0.0904(6) 0.8548(4) 0.0432(4) 0.063(2) Uani 1 d . . .
O2 O -0.1479(5) 0.8129(3) 0.0251(3) 0.0928(19) Uani 1 d . . .
C3 C -0.2730(5) 0.9759(4) 0.1160(3) 0.0507(18) Uani 1 d . . .
O3 O -0.3489(4) 0.9540(3) 0.0974(2) 0.0818(17) Uani 1 d . . .
C4 C -0.2076(5) 1.0999(4) 0.1685(3) 0.0511(19) Uani 1 d . . .
O4 O -0.2438(5) 1.1553(3) 0.1832(3) 0.091(2) Uani 1 d . . .
C5 C -0.1387(6) 1.1529(4) 0.0421(3) 0.0563(19) Uani 1 d . . .
O5 O -0.1678(5) 1.2099(3) 0.0428(3) 0.0908(19) Uani 1 d . . .
C6 C -0.0233(6) 1.0826(4) -0.0472(4) 0.065(2) Uani 1 d . . .
O6 O 0.0131(5) 1.1003(3) -0.0943(3) 0.094(2) Uani 1 d . . .
C7 C -0.2185(6) 1.0299(4) -0.0112(3) 0.060(2) Uani 1 d . . .
O7 O -0.2934(4) 1.0122(3) -0.0363(3) 0.0905(19) Uani 1 d . . .
C8 C 0.1712(5) 1.0661(4) 0.1854(4) 0.063(2) Uani 1 d . . .
O8 O 0.2407(5) 1.0706(3) 0.2174(3) 0.107(2) Uani 1 d . . .
C9 C 0.0279(6) 1.1667(4) 0.1394(4) 0.060(2) Uani 1 d . . .
O9 O 0.0136(5) 1.2248(3) 0.1523(3) 0.103(2) Uani 1 d . . .
C10 C 0.1479(7) 1.0953(4) 0.0520(4) 0.071(2) Uani 1 d . . .
O10 O 0.2029(6) 1.1115(4) 0.0135(3) 0.131(3) Uani 1 d . . .
C11 C 0.0625(4) 0.74938(18) 0.1150(2) 0.0463(17) Uani 1 d G . .
C12 C 0.1169(3) 0.7224(2) 0.0633(2) 0.062(2) Uani 1 d G . .
H12 H 0.1708 0.7487 0.0451 0.074 Uiso 1 calc R . .
C13 C 0.0908(4) 0.6559(3) 0.0388(2) 0.092(3) Uani 1 d G . .
H13 H 0.1272 0.6379 0.0041 0.111 Uiso 1 calc R . .
C14 C 0.0103(5) 0.61652(19) 0.0660(3) 0.086(3) Uani 1 d G . .
H14 H -0.0072 0.5721 0.0496 0.104 Uiso 1 calc R . .
C15 C -0.0441(3) 0.6435(2) 0.1177(3) 0.079(3) Uani 1 d G . .
H15 H -0.0980 0.6172 0.1360 0.094 Uiso 1 calc R . .
C16 C -0.0180(4) 0.7100(3) 0.1423(2) 0.066(2) Uani 1 d G . .
H16 H -0.0544 0.7280 0.1769 0.080 Uiso 1 calc R . .
C17 C 0.2304(3) 0.8431(2) 0.1477(2) 0.0477(17) Uani 1 d G . .
C18 C 0.2789(4) 0.7917(2) 0.1851(2) 0.069(2) Uani 1 d G . .
H18 H 0.2391 0.7559 0.2038 0.083 Uiso 1 calc R . .
C19 C 0.3867(4) 0.7939(3) 0.1944(2) 0.091(3) Uani 1 d G . .
H19 H 0.4192 0.7595 0.2194 0.109 Uiso 1 calc R . .
C20 C 0.4461(3) 0.8474(3) 0.1663(3) 0.104(4) Uani 1 d G . .
H20 H 0.5183 0.8489 0.1726 0.125 Uiso 1 calc R . .
C21 C 0.3976(4) 0.8988(3) 0.1290(3) 0.103(3) Uani 1 d G . .
H21 H 0.4373 0.9346 0.1102 0.124 Uiso 1 calc R . .
C22 C 0.2897(4) 0.8966(2) 0.1197(2) 0.066(2) Uani 1 d G . .
H22 H 0.2573 0.9310 0.0947 0.080 Uiso 1 calc R . .
C23 C 0.0425(5) 0.8435(3) 0.2221(3) 0.0386(15) Uani 1 d . . .
H23A H -0.0325 0.8352 0.2224 0.046 Uiso 1 calc R . .
H23B H 0.0754 0.8052 0.2457 0.046 Uiso 1 calc R . .
C24 C 0.0650(4) 0.9138(3) 0.2555(3) 0.0337(14) Uani 1 d . . .
H24 H 0.0468 0.9528 0.2267 0.040 Uiso 1 calc R . .
C25 C 0.0032(5) 0.9231(3) 0.3163(3) 0.0429(15) Uani 1 d . . .
H25 H -0.0252 0.8770 0.3300 0.051 Uiso 1 calc R . .
C26 C -0.0832(5) 0.9780(3) 0.3143(3) 0.0475(17) Uani 1 d . . .
H26A H -0.0506 1.0244 0.3099 0.057 Uiso 1 calc R . .
H26B H -0.1182 0.9773 0.3551 0.057 Uiso 1 calc R . .
O11 O 0.1717(3) 0.9213(2) 0.27289(19) 0.0505(12) Uani 1 d . . .
O12 O 0.0779(3) 0.9478(2) 0.3608(2) 0.0582(12) Uani 1 d . . .
C27 C 0.1767(5) 0.9225(4) 0.3417(3) 0.0531(18) Uani 1 d . . .
C28 C 0.2601(6) 0.9760(4) 0.3610(4) 0.070(2) Uani 1 d . . .
H28A H 0.2462 1.0209 0.3410 0.105 Uiso 1 calc R . .
H28B H 0.3278 0.9589 0.3481 0.105 Uiso 1 calc R . .
H28C H 0.2590 0.9818 0.4062 0.105 Uiso 1 calc R . .
C29 C 0.2005(5) 0.8495(3) 0.3645(3) 0.061(2) Uani 1 d . . .
H29A H 0.2005 0.8490 0.4100 0.091 Uiso 1 calc R . .
H29B H 0.2683 0.8352 0.3493 0.091 Uiso 1 calc R . .
H29C H 0.1483 0.8171 0.3490 0.091 Uiso 1 calc R . .
C30 C -0.2938(3) 1.0210(2) 0.2861(2) 0.0450(17) Uani 1 d G . .
C31 C -0.3939(4) 1.0062(2) 0.2635(2) 0.071(2) Uani 1 d G . .
H31 H -0.4034 0.9709 0.2331 0.085 Uiso 1 calc R . .
C32 C -0.4796(3) 1.0439(3) 0.2865(3) 0.091(3) Uani 1 d G . .
H32 H -0.5465 1.0340 0.2713 0.109 Uiso 1 calc R . .
C33 C -0.4653(4) 1.0966(3) 0.3320(3) 0.105(4) Uani 1 d G . .
H33 H -0.5227 1.1219 0.3473 0.126 Uiso 1 calc R . .
C34 C -0.3653(5) 1.1114(2) 0.3546(2) 0.087(3) Uani 1 d G . .
H34 H -0.3558 1.1467 0.3851 0.104 Uiso 1 calc R . .
C35 C -0.2796(3) 1.0736(3) 0.3317(2) 0.063(2) Uani 1 d G . .
H35 H -0.2126 1.0836 0.3468 0.076 Uiso 1 calc R . .
C36 C -0.2325(3) 0.8792(2) 0.2625(3) 0.0485(18) Uani 1 d G . .
C37 C -0.2443(4) 0.8343(3) 0.2106(2) 0.064(2) Uani 1 d G . .
H37 H -0.2254 0.8499 0.1704 0.077 Uiso 1 calc R . .
C38 C -0.2844(4) 0.7660(3) 0.2189(3) 0.088(3) Uani 1 d G . .
H38 H -0.2923 0.7359 0.1842 0.106 Uiso 1 calc R . .
C39 C -0.3127(4) 0.7426(2) 0.2790(4) 0.116(4) Uani 1 d G . .
H39 H -0.3395 0.6970 0.2845 0.139 Uiso 1 calc R . .
C40 C -0.3009(5) 0.7876(3) 0.3308(3) 0.121(4) Uani 1 d G . .
H40 H -0.3198 0.7720 0.3711 0.145 Uiso 1 calc R . .
C41 C -0.2608(4) 0.8558(3) 0.3226(2) 0.099(3) Uani 1 d G . .
H41 H -0.2529 0.8859 0.3573 0.119 Uiso 1 calc R . .
C99 C 0.5214(19) 0.1407(9) 0.0541(6) 0.306(15) Uani 0.93 d PD . .
H99 H 0.5921 0.1216 0.0607 0.367 Uiso 0.93 calc PR . .
Cl1 Cl 0.5507(4) 0.2262(3) 0.0708(3) 0.278(3) Uani 0.93 d PD . .
Cl2 Cl 0.4718(5) 0.1104(3) 0.1181(4) 0.304(4) Uani 0.93 d PD . .
Cl3 Cl 0.5130(7) 0.1220(5) -0.0092(3) 0.464(8) Uani 0.93 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 Ru1 C1 92.7(3) . . ?
C2 Ru1 P1 92.6(2) . . ?
C1 Ru1 P1 91.4(2) . . ?
C2 Ru1 Ru3 101.9(2) . . ?
C1 Ru1 Ru3 101.4(2) . . ?
P1 Ru1 Ru3 160.06(5) . . ?
C2 Ru1 Ru4 152.9(2) . . ?
C1 Ru1 Ru4 105.1(2) . . ?
P1 Ru1 Ru4 107.01(4) . . ?
Ru3 Ru1 Ru4 55.068(17) . . ?
C2 Ru1 Ru2 98.0(2) . . ?
C1 Ru1 Ru2 155.7(2) . . ?
P1 Ru1 Ru2 109.79(4) . . ?
Ru3 Ru1 Ru2 55.061(16) . . ?
Ru4 Ru1 Ru2 58.210(16) . . ?
C2 Ru1 H1 78.2(16) . . ?
C1 Ru1 H1 169.5(10) . . ?
P1 Ru1 H1 84.0(13) . . ?
Ru3 Ru1 H1 85.7(10) . . ?
Ru4 Ru1 H1 85.3(12) . . ?
Ru2 Ru1 H1 33.4(7) . . ?
C2 Ru1 H3 82.1(16) . . ?
C1 Ru1 H3 75.0(13) . . ?
P1 Ru1 H3 165.0(8) . . ?
Ru3 Ru1 H3 34.0(7) . . ?
Ru4 Ru1 H3 82.9(12) . . ?
Ru2 Ru1 H3 84.9(10) . . ?
H1 Ru1 H3 108(2) . . ?
C2 Ru1 H4 170.4(13) . . ?
C1 Ru1 H4 88.6(17) . . ?
P1 Ru1 H4 77.8(11) . . ?
Ru3 Ru1 H4 87.2(9) . . ?
Ru4 Ru1 H4 34.2(7) . . ?
Ru2 Ru1 H4 84.5(13) . . ?
H1 Ru1 H4 100(2) . . ?
H3 Ru1 H4 107(2) . . ?
C4 Ru2 C3 93.2(3) . . ?
C4 Ru2 P2 90.9(2) . . ?
C3 Ru2 P2 93.2(2) . . ?
C4 Ru2 Ru3 91.2(2) . . ?
C3 Ru2 Ru3 89.2(2) . . ?
P2 Ru2 Ru3 176.65(5) . . ?
C4 Ru2 Ru4 95.1(2) . . ?
C3 Ru2 Ru4 146.3(2) . . ?
P2 Ru2 Ru4 119.20(5) . . ?
Ru3 Ru2 Ru4 58.002(18) . . ?
C4 Ru2 Ru1 150.2(2) . . ?
C3 Ru2 Ru1 98.5(2) . . ?
P2 Ru2 Ru1 115.59(4) . . ?
Ru3 Ru2 Ru1 61.737(17) . . ?
Ru4 Ru2 Ru1 60.810(17) . . ?
C4 Ru2 H1 176.9(7) . . ?
C3 Ru2 H1 85.8(17) . . ?
P2 Ru2 H1 86.2(10) . . ?
Ru3 Ru2 H1 91.7(10) . . ?
Ru4 Ru2 H1 87.4(12) . . ?
Ru1 Ru2 H1 33.0(7) . . ?
C4 Ru2 H2 91.1(19) . . ?
C3 Ru2 H2 175.2(18) . . ?
P2 Ru2 H2 84.5(7) . . ?
Ru3 Ru2 H2 92.8(7) . . ?
Ru4 Ru2 H2 35.0(7) . . ?
Ru1 Ru2 H2 78.7(16) . . ?
H1 Ru2 H2 90(2) . . ?
C5 Ru3 C6 93.2(3) . . ?
C5 Ru3 C7 94.1(3) . . ?
C6 Ru3 C7 94.5(3) . . ?
C5 Ru3 Ru4 92.9(2) . . ?
C6 Ru3 Ru4 104.7(2) . . ?
C7 Ru3 Ru4 159.1(2) . . ?
C5 Ru3 Ru2 94.8(2) . . ?
C6 Ru3 Ru2 166.4(2) . . ?
C7 Ru3 Ru2 95.9(2) . . ?
Ru4 Ru3 Ru2 63.928(18) . . ?
C5 Ru3 Ru1 152.3(2) . . ?
C6 Ru3 Ru1 105.7(2) . . ?
C7 Ru3 Ru1 104.2(2) . . ?
Ru4 Ru3 Ru1 63.108(18) . . ?
Ru2 Ru3 Ru1 63.202(18) . . ?
C5 Ru3 H3 173.0(11) . . ?
C6 Ru3 H3 79.9(13) . . ?
C7 Ru3 H3 85.3(16) . . ?
Ru4 Ru3 H3 90.0(12) . . ?
Ru2 Ru3 H3 92.3(11) . . ?
Ru1 Ru3 H3 33.6(7) . . ?
C9 Ru4 C10 92.8(3) . . ?
C9 Ru4 C8 93.8(3) . . ?
C10 Ru4 C8 97.5(3) . . ?
C9 Ru4 Ru3 92.8(2) . . ?
C10 Ru4 Ru3 83.2(2) . . ?
C8 Ru4 Ru3 173.3(2) . . ?
C9 Ru4 Ru2 96.1(2) . . ?
C10 Ru4 Ru2 140.5(2) . . ?
C8 Ru4 Ru2 120.0(2) . . ?
Ru3 Ru4 Ru2 58.070(17) . . ?
C9 Ru4 Ru1 151.8(2) . . ?
C10 Ru4 Ru1 95.8(2) . . ?
C8 Ru4 Ru1 111.5(2) . . ?
Ru3 Ru4 Ru1 61.824(17) . . ?
Ru2 Ru4 Ru1 60.980(17) . . ?
C9 Ru4 H2 91.3(18) . . ?
C10 Ru4 H2 174.3(13) . . ?
C8 Ru4 H2 86.1(8) . . ?
Ru3 Ru4 H2 92.7(7) . . ?
Ru2 Ru4 H2 34.8(7) . . ?
Ru1 Ru4 H2 78.7(16) . . ?
C9 Ru4 H4 174.1(10) . . ?
C10 Ru4 H4 88.4(18) . . ?
C8 Ru4 H4 80.3(9) . . ?
Ru3 Ru4 H4 93.1(9) . . ?
Ru2 Ru4 H4 86.5(13) . . ?
Ru1 Ru4 H4 33.4(7) . . ?
H2 Ru4 H4 88(2) . . ?
C17 P1 C11 103.6(2) . . ?
C17 P1 C23 104.0(3) . . ?
C11 P1 C23 104.3(2) . . ?
C17 P1 Ru1 118.96(17) . . ?
C11 P1 Ru1 111.02(17) . . ?
C23 P1 Ru1 113.5(2) . . ?
C36 P2 C30 100.9(2) . . ?
C36 P2 C26 103.0(3) . . ?
C30 P2 C26 102.6(2) . . ?
C36 P2 Ru2 119.07(19) . . ?
C30 P2 Ru2 109.57(16) . . ?
C26 P2 Ru2 119.0(2) . . ?
O1 C1 Ru1 178.1(7) . . ?
O2 C2 Ru1 179.5(6) . . ?
O3 C3 Ru2 178.2(7) . . ?
O4 C4 Ru2 177.1(7) . . ?
O5 C5 Ru3 172.4(6) . . ?
O6 C6 Ru3 175.0(7) . . ?
O7 C7 Ru3 179.0(7) . . ?
O8 C8 Ru4 170.6(7) . . ?
O9 C9 Ru4 175.4(7) . . ?
O10 C10 Ru4 175.7(8) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 118.7(3) . . ?
C16 C11 P1 121.0(3) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 118.2(3) . . ?
C22 C17 P1 121.7(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 P1 113.8(4) . . ?
C24 C23 H23A 108.8 . . ?
P1 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
P1 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O11 C24 C25 105.5(5) . . ?
O11 C24 C23 112.8(5) . . ?
C25 C24 C23 113.2(5) . . ?
O11 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
C23 C24 H24 108.4 . . ?
O12 C25 C26 106.6(5) . . ?
O12 C25 C24 104.5(5) . . ?
C26 C25 C24 115.8(5) . . ?
O12 C25 H25 109.9 . . ?
C26 C25 H25 109.9 . . ?
C24 C25 H25 109.9 . . ?
C25 C26 P2 118.6(4) . . ?
C25 C26 H26A 107.7 . . ?
P2 C26 H26A 107.7 . . ?
C25 C26 H26B 107.7 . . ?
P2 C26 H26B 107.7 . . ?
H26A C26 H26B 107.1 . . ?
C24 O11 C27 107.7(4) . . ?
C27 O12 C25 107.5(5) . . ?
O12 C27 O11 104.6(5) . . ?
O12 C27 C29 113.7(6) . . ?
O11 C27 C29 108.6(6) . . ?
O12 C27 C28 109.1(6) . . ?
O11 C27 C28 108.1(6) . . ?
C29 C27 C28 112.3(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 117.4(3) . . ?
C35 C30 P2 122.6(3) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P2 120.8(3) . . ?
C41 C36 P2 119.1(3) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
Cl3 C99 Cl2 134.0(15) . . ?
Cl3 C99 Cl1 117.4(11) . . ?
Cl2 C99 Cl1 104.5(8) . . ?
Cl3 C99 H99 96.6 . . ?
Cl2 C99 H99 96.6 . . ?
Cl1 C99 H99 96.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 1.887(8) . ?
Ru1 C1 1.896(8) . ?
Ru1 P1 2.3569(17) . ?
Ru1 Ru3 2.9894(7) . ?
Ru1 Ru4 3.0245(7) . ?
Ru1 Ru2 3.0295(7) . ?
Ru1 H1 1.799(19) . ?
Ru1 H3 1.788(19) . ?
Ru1 H4 1.80(2) . ?
Ru2 C4 1.853(7) . ?
Ru2 C3 1.875(7) . ?
Ru2 P2 2.3603(17) . ?
Ru2 Ru3 2.7823(7) . ?
Ru2 Ru4 2.9448(7) . ?
Ru2 H1 1.821(19) . ?
Ru2 H2 1.79(2) . ?
Ru3 C5 1.872(7) . ?
Ru3 C6 1.887(8) . ?
Ru3 C7 1.902(8) . ?
Ru3 Ru4 2.7803(7) . ?
Ru3 H3 1.808(19) . ?
Ru4 C9 1.895(7) . ?
Ru4 C10 1.895(8) . ?
Ru4 C8 1.939(8) . ?
Ru4 H2 1.801(19) . ?
Ru4 H4 1.837(19) . ?
P1 C17 1.809(4) . ?
P1 C11 1.823(3) . ?
P1 C23 1.824(6) . ?
P2 C36 1.826(4) . ?
P2 C30 1.828(4) . ?
P2 C26 1.844(6) . ?
C1 O1 1.138(8) . ?
C2 O2 1.141(8) . ?
C3 O3 1.121(7) . ?
C4 O4 1.178(7) . ?
C5 O5 1.132(7) . ?
C6 O6 1.147(8) . ?
C7 O7 1.142(8) . ?
C8 O8 1.117(8) . ?
C9 O9 1.139(7) . ?
C10 O10 1.116(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.521(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O11 1.416(6) . ?
C24 C25 1.517(8) . ?
C24 H24 0.9800 . ?
C25 O12 1.417(7) . ?
C25 C26 1.509(8) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O11 C27 1.454(7) . ?
O12 C27 1.406(7) . ?
C27 C29 1.483(9) . ?
C27 C28 1.517(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C99 Cl3 1.387(12) . ?
C99 Cl2 1.597(12) . ?
C99 Cl1 1.683(14) . ?
C99 H99 0.9800 . ?
