#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:58:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180242 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112868.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_7112868
loop_
_publ_author_name
'Derrah, Eric J.'
'McDonald, Robert'
'Rosenberg, Lisa'
_publ_section_title
;
 The [2+2] cycloaddition of alkynes at a Ru-P pi-bond.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4592
_journal_page_last               4594
_journal_paper_doi               10.1039/c002765k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C47 H50 P2 Ru, 0.5(C6 H6)'
_chemical_formula_sum            'C50 H53 P2 Ru'
_chemical_formula_weight         816.93
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.5062(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1439(9)
_cell_length_b                   20.4714(18)
_cell_length_c                   19.6785(18)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.26
_cell_volume                     3956.2(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30708
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0302
_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)+(0.0432P)²+2.2972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                6898
_reflns_number_total             8114
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c002765k.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7112868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ru Ru 0.239025(16) 0.156059(8) 0.215513(8) 0.01752(6) Uani 1 1 d .
P1 P 0.22015(5) 0.06932(3) 0.13682(3) 0.01849(12) Uani 1 1 d .
P2 P 0.17755(5) 0.09089(3) 0.29756(3) 0.01843(12) Uani 1 1 d .
C1 C 0.3603(2) 0.23112(11) 0.17531(12) 0.0277(5) Uani 1 1 d .
H1 H 0.3746 0.2328 0.1269 0.033 Uiso 1 1 calc R
C2 C 0.2540(3) 0.26216(11) 0.19773(13) 0.0295(5) Uani 1 1 d .
H2 H 0.1809 0.2897 0.1675 0.035 Uiso 1 1 calc R
C3 C 0.2735(2) 0.25255(11) 0.27098(12) 0.0276(5) Uani 1 1 d .
H3 H 0.2164 0.2716 0.3007 0.033 Uiso 1 1 calc R
C3A C 0.4015(2) 0.21919(10) 0.29629(12) 0.0246(5) Uani 1 1 d .
C4 C 0.4764(2) 0.20117(11) 0.36440(12) 0.0284(5) Uani 1 1 d .
H4 H 0.4433 0.2114 0.4042 0.034 Uiso 1 1 calc R
C5 C 0.5969(2) 0.16895(12) 0.37217(13) 0.0318(5) Uani 1 1 d .
H5 H 0.6470 0.1562 0.4178 0.038 Uiso 1 1 calc R
C6 C 0.6487(2) 0.15412(12) 0.31372(14) 0.0322(5) Uani 1 1 d .
H6 H 0.7325 0.1312 0.3208 0.039 Uiso 1 1 calc R
C7 C 0.5808(2) 0.17201(11) 0.24710(13) 0.0283(5) Uani 1 1 d .
H7 H 0.6175 0.1622 0.2084 0.034 Uiso 1 1 calc R
C7A C 0.4554(2) 0.20534(10) 0.23684(12) 0.0248(5) Uani 1 1 d .
C8 C 0.0498(2) 0.14731(10) 0.14621(11) 0.0208(4) Uani 1 1 d .
C9 C 0.0446(2) 0.09115(10) 0.10995(11) 0.0220(4) Uani 1 1 d .
H9 H -0.0301 0.0697 0.0793 0.026 Uiso 1 1 calc R
C11 C -0.0656(2) 0.19442(10) 0.13266(11) 0.0228(4) Uani 1 1 d .
C12 C -0.1585(2) 0.19670(12) 0.06667(13) 0.0315(5) Uani 1 1 d .
H12 H -0.1465 0.1683 0.0305 0.038 Uiso 1 1 calc R
C13 C -0.2671(3) 0.23945(13) 0.05337(15) 0.0421(7) Uani 1 1 d .
H13 H -0.3280 0.2406 0.0080 0.051 Uiso 1 1 calc R
C14 C -0.2884(3) 0.28048(14) 0.10520(16) 0.0453(7) Uani 1 1 d .
H14 H -0.3650 0.3088 0.0962 0.054 Uiso 1 1 calc R
C15 C -0.1967(3) 0.27995(13) 0.17035(15) 0.0405(6) Uani 1 1 d .
H15 H -0.2097 0.3086 0.2061 0.049 Uiso 1 1 calc R
C16 C -0.0856(2) 0.23769(11) 0.18394(13) 0.0308(5) Uani 1 1 d .
H16 H -0.0227 0.2383 0.2287 0.037 Uiso 1 1 calc R
C21 C 0.2843(2) 0.07626(10) 0.05611(11) 0.0235(5) Uani 1 1 d .
H21 H 0.2654 0.0338 0.0304 0.028 Uiso 1 1 calc R
C22 C 0.4382(2) 0.08823(12) 0.07217(12) 0.0285(5) Uani 1 1 d .
H22A H 0.4608 0.1287 0.1003 0.034 Uiso 1 1 calc R
H22B H 0.4866 0.0515 0.1004 0.034 Uiso 1 1 calc R
C23 C 0.4865(3) 0.09475(13) 0.00472(15) 0.0393(6) Uani 1 1 d .
H23A H 0.5853 0.1045 0.0169 0.047 Uiso 1 1 calc R
H23B H 0.4720 0.0529 -0.0212 0.047 Uiso 1 1 calc R
C24 C 0.4098(3) 0.14897(14) -0.04196(15) 0.0431(7) Uani 1 1 d .
H24A H 0.4308 0.1915 -0.0177 0.052 Uiso 1 1 calc R
H24B H 0.4399 0.1509 -0.0860 0.052 Uiso 1 1 calc R
C25 C 0.2573(3) 0.13686(15) -0.05895(13) 0.0416(6) Uani 1 1 d .
H25A H 0.2356 0.0967 -0.0875 0.050 Uiso 1 1 calc R
H25B H 0.2092 0.1738 -0.0871 0.050 Uiso 1 1 calc R
C26 C 0.2070(3) 0.12953(12) 0.00741(12) 0.0293(5) Uani 1 1 d .
H26A H 0.1088 0.1187 -0.0058 0.035 Uiso 1 1 calc R
H26B H 0.2181 0.1717 0.0329 0.035 Uiso 1 1 calc R
C31 C 0.2389(2) -0.01876(10) 0.15880(11) 0.0202(4) Uani 1 1 d .
H31 H 0.2230 -0.0230 0.2067 0.024 Uiso 1 1 calc R
C32 C 0.3806(2) -0.04764(10) 0.16403(12) 0.0234(5) Uani 1 1 d .
H32A H 0.3993 -0.0479 0.1170 0.028 Uiso 1 1 calc R
H32B H 0.4505 -0.0202 0.1954 0.028 Uiso 1 1 calc R
C33 C 0.3883(2) -0.11744(11) 0.19282(13) 0.0293(5) Uani 1 1 d .
H33A H 0.4797 -0.1358 0.1954 0.035 Uiso 1 1 calc R
H33B H 0.3747 -0.1167 0.2409 0.035 Uiso 1 1 calc R
C34 C 0.2804(3) -0.16062(11) 0.14621(14) 0.0331(6) Uani 1 1 d .
H34A H 0.2831 -0.2045 0.1676 0.040 Uiso 1 1 calc R
H34B H 0.3007 -0.1656 0.0998 0.040 Uiso 1 1 calc R
C35 C 0.1380(3) -0.13169(11) 0.13631(14) 0.0329(5) Uani 1 1 d .
H35A H 0.0720 -0.1586 0.1020 0.039 Uiso 1 1 calc R
H35B H 0.1121 -0.1333 0.1815 0.039 Uiso 1 1 calc R
C36 C 0.1300(2) -0.06121(11) 0.11042(13) 0.0287(5) Uani 1 1 d .
H36A H 0.0386 -0.0433 0.1088 0.034 Uiso 1 1 calc R
H36B H 0.1430 -0.0601 0.0622 0.034 Uiso 1 1 calc R
C41 C 0.1415(2) 0.13602(10) 0.37277(11) 0.0219(4) Uani 1 1 d .
C42 C 0.2373(2) 0.14093(11) 0.43686(12) 0.0278(5) Uani 1 1 d .
H42 H 0.3227 0.1196 0.4432 0.033 Uiso 1 1 calc R
C43 C 0.2099(3) 0.17674(13) 0.49186(13) 0.0364(6) Uani 1 1 d .
H43 H 0.2772 0.1802 0.5351 0.044 Uiso 1 1 calc R
C44 C 0.0861(3) 0.20719(12) 0.48411(14) 0.0372(6) Uani 1 1 d .
H44 H 0.0668 0.2308 0.5221 0.045 Uiso 1 1 calc R
C45 C -0.0094(3) 0.20311(12) 0.42092(14) 0.0341(6) Uani 1 1 d .
H45 H -0.0951 0.2240 0.4152 0.041 Uiso 1 1 calc R
C46 C 0.0182(2) 0.16870(11) 0.36540(12) 0.0271(5) Uani 1 1 d .
H46 H -0.0479 0.1674 0.3217 0.033 Uiso 1 1 calc R
C51 C 0.3129(2) 0.03513(10) 0.34410(11) 0.0212(4) Uani 1 1 d .
C52 C 0.4320(2) 0.03103(11) 0.32154(11) 0.0243(5) Uani 1 1 d .
H52 H 0.4424 0.0573 0.2834 0.029 Uiso 1 1 calc R
C53 C 0.5355(3) -0.01097(13) 0.35411(13) 0.0357(6) Uani 1 1 d .
H53 H 0.6163 -0.0136 0.3381 0.043 Uiso 1 1 calc R
C54 C 0.5220(3) -0.04895(13) 0.40966(14) 0.0420(7) Uani 1 1 d .
H54 H 0.5925 -0.0783 0.4314 0.050 Uiso 1 1 calc R
C55 C 0.4055(3) -0.04430(12) 0.43366(13) 0.0376(6) Uani 1 1 d .
H55 H 0.3968 -0.0699 0.4726 0.045 Uiso 1 1 calc R
C56 C 0.3017(3) -0.00259(11) 0.40122(12) 0.0293(5) Uani 1 1 d .
H56 H 0.2219 0.0004 0.4181 0.035 Uiso 1 1 calc R
C61 C 0.0291(2) 0.03485(11) 0.27282(11) 0.0228(4) Uani 1 1 d .
C62 C -0.0986(2) 0.05997(12) 0.23955(12) 0.0280(5) Uani 1 1 d .
H62 H -0.1079 0.1054 0.2298 0.034 Uiso 1 1 calc R
C63 C -0.2124(2) 0.02007(14) 0.22039(13) 0.0356(6) Uani 1 1 d .
H63 H -0.2989 0.0386 0.1992 0.043 Uiso 1 1 calc R
C64 C -0.2005(3) -0.04641(14) 0.23204(14) 0.0398(6) Uani 1 1 d .
H64 H -0.2786 -0.0737 0.2192 0.048 Uiso 1 1 calc R
C65 C -0.0748(3) -0.07293(13) 0.26247(14) 0.0374(6) Uani 1 1 d .
H65 H -0.0656 -0.1188 0.2697 0.045 Uiso 1 1 calc R
C66 C 0.0394(2) -0.03256(11) 0.28278(12) 0.0289(5) Uani 1 1 d .
H66 H 0.1255 -0.0514 0.3038 0.035 Uiso 1 1 calc R
C1S C 0.1032(5) -0.0376(3) 0.5354(3) 0.0932(15) Uani 1 1 d .
H1S H 0.1766 -0.0644 0.5596 0.112 Uiso 1 1 calc R
C2S C 0.0246(6) -0.0572(3) 0.4709(3) 0.1050(17) Uani 1 1 d .
H2S H 0.0402 -0.0975 0.4502 0.126 Uiso 1 1 calc R
C3S C -0.0794(5) -0.0146(4) 0.4376(3) 0.1012(17) Uani 1 1 d .
H3S H -0.1340 -0.0259 0.3925 0.121 Uiso 1 1 calc R
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'
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'
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
C8 Ru C2 94.01(9) .
C8 Ru C1 109.22(8) .
C2 Ru C1 37.11(9) .
C8 Ru C3 113.82(8) .
C2 Ru C3 37.15(9) .
C1 Ru C3 62.20(9) .
C8 Ru P2 92.45(6) .
C2 Ru P2 136.30(7) .
C1 Ru P2 156.76(6) .
C3 Ru P2 101.90(6) .
C8 Ru P1 65.63(6) .
C2 Ru P1 129.81(7) .
C1 Ru P1 104.45(6) .
C3 Ru P1 166.20(6) .
P2 Ru P1 91.89(2) .
C8 Ru C7A 145.60(8) .
C2 Ru C7A 60.65(8) .
C1 Ru C7A 36.59(8) .
C3 Ru C7A 60.73(8) .
P2 Ru C7A 121.88(6) .
P1 Ru C7A 111.23(6) .
C8 Ru C3A 150.06(8) .
C2 Ru C3A 60.40(8) .
C1 Ru C3A 60.62(8) .
C3 Ru C3A 36.31(8) .
P2 Ru C3A 96.37(6) .
P1 Ru C3A 142.12(6) .
C7A Ru C3A 35.47(7) .
C9 P1 C31 110.48(10) .
C9 P1 C21 105.29(10) .
C31 P1 C21 103.61(10) .
C9 P1 Ru 85.17(7) .
C31 P1 Ru 126.82(7) .
C21 P1 Ru 121.26(7) .
C51 P2 C41 100.55(10) .
C51 P2 C61 101.63(10) .
C41 P2 C61 101.97(10) .
C51 P2 Ru 114.16(7) .
C41 P2 Ru 114.42(7) .
C61 P2 Ru 121.27(7) .
C2 C1 C7A 107.7(2) .
C2 C1 Ru 70.59(13) .
C7A C1 Ru 76.32(12) .
C1 C2 C3 109.3(2) .
C1 C2 Ru 72.30(13) .
C3 C2 Ru 72.57(13) .
C2 C3 C3A 107.5(2) .
C2 C3 Ru 70.27(12) .
C3A C3 Ru 76.58(13) .
C4 C3A C7A 119.7(2) .
C4 C3A C3 132.5(2) .
C7A C3A C3 107.8(2) .
C4 C3A Ru 127.79(15) .
C7A C3A Ru 71.88(12) .
C3 C3A Ru 67.11(12) .
C5 C4 C3A 119.1(2) .
C4 C5 C6 121.2(2) .
C7 C6 C5 121.5(2) .
C6 C7 C7A 119.0(2) .
C7 C7A C3A 119.4(2) .
C7 C7A C1 133.2(2) .
C3A C7A C1 107.4(2) .
C7 C7A Ru 125.73(15) .
C3A C7A Ru 72.66(12) .
C1 C7A Ru 67.08(12) .
C9 C8 C11 122.2(2) .
C9 C8 Ru 109.30(15) .
C11 C8 Ru 128.42(15) .
C8 C9 P1 98.80(15) .
C16 C11 C12 117.6(2) .
C16 C11 C8 122.2(2) .
C12 C11 C8 120.2(2) .
C13 C12 C11 121.1(2) .
C14 C13 C12 120.7(3) .
C13 C14 C15 119.2(2) .
C14 C15 C16 120.5(2) .
C15 C16 C11 120.9(2) .
C26 C21 C22 110.50(19) .
C26 C21 P1 110.73(15) .
C22 C21 P1 113.00(15) .
C23 C22 C21 111.5(2) .
C24 C23 C22 111.1(2) .
C25 C24 C23 110.6(2) .
C24 C25 C26 111.6(2) .
C25 C26 C21 112.2(2) .
C32 C31 C36 109.90(17) .
C32 C31 P1 115.52(15) .
C36 C31 P1 112.97(15) .
C33 C32 C31 110.17(18) .
C34 C33 C32 110.87(19) .
C33 C34 C35 111.45(19) .
C36 C35 C34 112.3(2) .
C35 C36 C31 111.00(18) .
C42 C41 C46 117.7(2) .
C42 C41 P2 121.74(17) .
C46 C41 P2 120.45(17) .
C41 C42 C43 120.9(2) .
C44 C43 C42 120.5(2) .
C45 C44 C43 119.3(2) .
C44 C45 C46 120.5(2) .
C45 C46 C41 121.0(2) .
C52 C51 C56 118.5(2) .
C52 C51 P2 118.52(16) .
C56 C51 P2 122.94(17) .
C53 C52 C51 120.6(2) .
C54 C53 C52 120.2(2) .
C53 C54 C55 119.8(2) .
C54 C55 C56 120.2(2) .
C55 C56 C51 120.6(2) .
C66 C61 C62 117.3(2) .
C66 C61 P2 123.20(17) .
C62 C61 P2 119.46(17) .
C63 C62 C61 121.5(2) .
C64 C63 C62 120.2(2) .
C65 C64 C63 119.6(2) .
C64 C65 C66 120.1(2) .
C61 C66 C65 121.2(2) .
C3S C1S C2S 120.9(6) 3_556
C1S C2S C3S 116.4(5) .
C1S C3S C2S 122.7(6) 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru C8 2.065(2) .
Ru C2 2.211(2) .
Ru C1 2.234(2) .
Ru C3 2.241(2) .
Ru P2 2.2978(6) .
Ru P1 2.3323(6) .
Ru C7A 2.356(2) .
Ru C3A 2.367(2) .
P1 C9 1.783(2) .
P1 C31 1.853(2) .
P1 C21 1.866(2) .
P2 C51 1.843(2) .
P2 C41 1.857(2) .
P2 C61 1.858(2) .
C1 C2 1.414(3) .
C1 C7A 1.446(3) .
C2 C3 1.419(3) .
C3 C3A 1.441(3) .
C3A C4 1.414(3) .
C3A C7A 1.439(3) .
C4 C5 1.363(3) .
C5 C6 1.412(4) .
C6 C7 1.369(4) .
C7 C7A 1.413(3) .
C8 C9 1.347(3) .
C8 C11 1.488(3) .
C11 C16 1.395(3) .
C11 C12 1.401(3) .
C12 C13 1.380(3) .
C13 C14 1.379(4) .
C14 C15 1.382(4) .
C15 C16 1.392(3) .
C21 C26 1.532(3) .
C21 C22 1.533(3) .
C22 C23 1.532(3) .
C23 C24 1.524(4) .
C24 C25 1.518(4) .
C25 C26 1.524(3) .
C31 C32 1.533(3) .
C31 C36 1.535(3) .
C32 C33 1.532(3) .
C33 C34 1.522(3) .
C34 C35 1.527(4) .
C35 C36 1.525(3) .
C41 C42 1.390(3) .
C41 C46 1.393(3) .
C42 C43 1.392(3) .
C43 C44 1.376(4) .
C44 C45 1.374(4) .
C45 C46 1.386(3) .
C51 C52 1.390(3) .
C51 C56 1.392(3) .
C52 C53 1.384(3) .
C53 C54 1.376(4) .
C54 C55 1.381(4) .
C55 C56 1.382(3) .
C61 C66 1.394(3) .
C61 C62 1.396(3) .
C62 C63 1.387(3) .
C63 C64 1.381(4) .
C64 C65 1.378(4) .
C65 C66 1.397(3) .
C1S C3S 1.243(7) 3_556
C1S C2S 1.379(7) .
C2S C3S 1.400(7) .
C3S C1S 1.244(7) 3_556
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
C8 Ru P1 C9 -5.87(9) . .
C2 Ru P1 C9 -79.75(11) . .
C1 Ru P1 C9 -110.73(10) . .
C3 Ru P1 C9 -96.7(3) . .
P2 Ru P1 C9 85.96(7) . .
C7A Ru P1 C9 -148.60(9) . .
C3A Ru P1 C9 -171.14(11) . .
C8 Ru P1 C31 -117.91(11) . .
C2 Ru P1 C31 168.20(12) . .
C1 Ru P1 C31 137.23(11) . .
C3 Ru P1 C31 151.3(3) . .
P2 Ru P1 C31 -26.08(9) . .
C7A Ru P1 C31 99.35(11) . .
C3A Ru P1 C31 76.82(13) . .
C8 Ru P1 C21 99.10(11) . .
C2 Ru P1 C21 25.22(12) . .
C1 Ru P1 C21 -5.76(11) . .
C3 Ru P1 C21 8.3(3) . .
P2 Ru P1 C21 -169.06(9) . .
C7A Ru P1 C21 -43.63(10) . .
C3A Ru P1 C21 -66.17(12) . .
C8 Ru P2 C51 141.20(9) . .
C2 Ru P2 C51 -120.40(12) . .
C1 Ru P2 C51 -59.65(18) . .
C3 Ru P2 C51 -103.83(10) . .
P1 Ru P2 C51 75.52(7) . .
C7A Ru P2 C51 -41.04(10) . .
C3A Ru P2 C51 -67.45(9) . .
C8 Ru P2 C41 -103.71(10) . .
C2 Ru P2 C41 -5.31(12) . .
C1 Ru P2 C41 55.44(18) . .
C3 Ru P2 C41 11.26(10) . .
P1 Ru P2 C41 -169.39(8) . .
C7A Ru P2 C41 74.05(10) . .
C3A Ru P2 C41 47.64(10) . .
C8 Ru P2 C61 19.13(10) . .
C2 Ru P2 C61 117.53(12) . .
C1 Ru P2 C61 178.28(18) . .
C3 Ru P2 C61 134.10(10) . .
P1 Ru P2 C61 -46.55(9) . .
C7A Ru P2 C61 -163.12(10) . .
C3A Ru P2 C61 170.48(10) . .
C8 Ru C1 C2 70.24(15) . .
C3 Ru C1 C2 -37.20(14) . .
P2 Ru C1 C2 -87.6(2) . .
P1 Ru C1 C2 139.05(13) . .
C7A Ru C1 C2 -114.67(19) . .
C3A Ru C1 C2 -78.73(15) . .
C8 Ru C1 C7A -175.09(12) . .
C2 Ru C1 C7A 114.67(19) . .
C3 Ru C1 C7A 77.47(14) . .
P2 Ru C1 C7A 27.0(2) . .
P1 Ru C1 C7A -106.28(12) . .
C3A Ru C1 C7A 35.94(12) . .
C7A C1 C2 C3 -4.4(3) . .
Ru C1 C2 C3 63.57(16) . .
C7A C1 C2 Ru -67.94(15) . .
C8 Ru C2 C1 -117.02(14) . .
C3 Ru C2 C1 117.7(2) . .
P2 Ru C2 C1 145.20(12) . .
P1 Ru C2 C1 -55.71(16) . .
C7A Ru C2 C1 38.43(13) . .
C3A Ru C2 C1 79.39(15) . .
C8 Ru C2 C3 125.30(14) . .
C1 Ru C2 C3 -117.7(2) . .
P2 Ru C2 C3 27.52(18) . .
P1 Ru C2 C3 -173.39(11) . .
C7A Ru C2 C3 -79.25(15) . .
C3A Ru C2 C3 -38.29(13) . .
C1 C2 C3 C3A 4.8(3) . .
Ru C2 C3 C3A 68.16(15) . .
C1 C2 C3 Ru -63.40(16) . .
C8 Ru C3 C2 -62.86(16) . .
C1 Ru C3 C2 37.16(14) . .
P2 Ru C3 C2 -160.96(13) . .
P1 Ru C3 C2 21.8(3) . .
C7A Ru C3 C2 79.00(15) . .
C3A Ru C3 C2 114.5(2) . .
C8 Ru C3 C3A -177.37(13) . .
C2 Ru C3 C3A -114.5(2) . .
C1 Ru C3 C3A -77.35(14) . .
P2 Ru C3 C3A 84.53(13) . .
P1 Ru C3 C3A -92.7(3) . .
C7A Ru C3 C3A -35.51(13) . .
C2 C3 C3A C4 175.0(2) . .
Ru C3 C3A C4 -121.0(2) . .
C2 C3 C3A C7A -3.3(2) . .
Ru C3 C3A C7A 60.65(15) . .
C2 C3 C3A Ru -63.94(15) . .
C8 Ru C3A C4 131.7(2) . .
C2 Ru C3A C4 166.1(2) . .
C1 Ru C3A C4 -151.0(2) . .
C3 Ru C3A C4 126.9(3) . .
P2 Ru C3A C4 25.4(2) . .
P1 Ru C3A C4 -76.0(2) . .
C7A Ru C3A C4 -114.0(3) . .
C8 Ru C3A C7A -114.34(18) . .
C2 Ru C3A C7A -79.97(14) . .
C1 Ru C3A C7A -37.09(13) . .
C3 Ru C3A C7A -119.16(19) . .
P2 Ru C3A C7A 139.39(12) . .
P1 Ru C3A C7A 38.00(17) . .
C8 Ru C3A C3 4.8(2) . .
C2 Ru C3A C3 39.20(14) . .
C1 Ru C3A C3 82.08(15) . .
P2 Ru C3A C3 -101.45(13) . .
P1 Ru C3A C3 157.16(11) . .
C7A Ru C3A C3 119.16(19) . .
C7A C3A C4 C5 -2.1(3) . .
C3 C3A C4 C5 179.7(2) . .
Ru C3A C4 C5 87.2(3) . .
C3A C4 C5 C6 0.9(3) . .
C4 C5 C6 C7 0.6(4) . .
C5 C6 C7 C7A -0.8(3) . .
C6 C7 C7A C3A -0.5(3) . .
C6 C7 C7A C1 179.4(2) . .
C6 C7 C7A Ru -89.6(3) . .
C4 C3A C7A C7 2.0(3) . .
C3 C3A C7A C7 -179.4(2) . .
Ru C3A C7A C7 -121.8(2) . .
C4 C3A C7A C1 -177.9(2) . .
C3 C3A C7A C1 0.6(2) . .
Ru C3A C7A C1 58.30(14) . .
C4 C3A C7A Ru 123.8(2) . .
C3 C3A C7A Ru -57.66(15) . .
C2 C1 C7A C7 -177.7(2) . .
Ru C1 C7A C7 118.2(3) . .
C2 C1 C7A C3A 2.3(2) . .
Ru C1 C7A C3A -61.85(15) . .
C2 C1 C7A Ru 64.11(15) . .
C8 Ru C7A C7 -119.4(2) . .
C2 Ru C7A C7 -166.6(2) . .
C1 Ru C7A C7 -127.6(3) . .
C3 Ru C7A C7 150.5(2) . .
P2 Ru C7A C7 64.6(2) . .
P1 Ru C7A C7 -41.9(2) . .
C3A Ru C7A C7 114.2(3) . .
C8 Ru C7A C3A 126.41(16) . .
C2 Ru C7A C3A 79.21(14) . .
C1 Ru C7A C3A 118.18(19) . .
C3 Ru C7A C3A 36.35(13) . .
P2 Ru C7A C3A -49.62(14) . .
P1 Ru C7A C3A -156.08(11) . .
C8 Ru C7A C1 8.2(2) . .
C2 Ru C7A C1 -38.98(14) . .
C3 Ru C7A C1 -81.83(14) . .
P2 Ru C7A C1 -167.81(11) . .
P1 Ru C7A C1 85.74(13) . .
C3A Ru C7A C1 -118.18(19) . .
C2 Ru C8 C9 140.50(16) . .
C1 Ru C8 C9 105.81(16) . .
C3 Ru C8 C9 173.10(15) . .
P2 Ru C8 C9 -82.74(15) . .
P1 Ru C8 C9 8.22(13) . .
C7A Ru C8 C9 100.63(19) . .
C3A Ru C8 C9 169.99(15) . .
C2 Ru C8 C11 -36.8(2) . .
C1 Ru C8 C11 -71.5(2) . .
C3 Ru C8 C11 -4.2(2) . .
P2 Ru C8 C11 99.98(18) . .
P1 Ru C8 C11 -169.1(2) . .
C7A Ru C8 C11 -76.6(2) . .
C3A Ru C8 C11 -7.3(3) . .
C11 C8 C9 P1 167.55(17) . .
Ru C8 C9 P1 -9.93(16) . .
C31 P1 C9 C8 135.94(14) . .
C21 P1 C9 C8 -112.81(15) . .
Ru P1 C9 C8 8.31(13) . .
C9 C8 C11 C16 154.7(2) . .
Ru C8 C11 C16 -28.3(3) . .
C9 C8 C11 C12 -25.6(3) . .
Ru C8 C11 C12 151.38(18) . .
C16 C11 C12 C13 -1.1(4) . .
C8 C11 C12 C13 179.2(2) . .
C11 C12 C13 C14 -1.0(4) . .
C12 C13 C14 C15 2.1(5) . .
C13 C14 C15 C16 -1.1(4) . .
C14 C15 C16 C11 -1.0(4) . .
C12 C11 C16 C15 2.1(4) . .
C8 C11 C16 C15 -178.2(2) . .
C9 P1 C21 C26 30.93(18) . .
C31 P1 C21 C26 146.99(16) . .
Ru P1 C21 C26 -62.73(18) . .
C9 P1 C21 C22 155.50(16) . .
C31 P1 C21 C22 -88.44(17) . .
Ru P1 C21 C22 61.84(17) . .
C26 C21 C22 C23 -54.4(3) . .
P1 C21 C22 C23 -179.07(16) . .
C21 C22 C23 C24 56.5(3) . .
C22 C23 C24 C25 -56.7(3) . .
C23 C24 C25 C26 55.9(3) . .
C24 C25 C26 C21 -55.0(3) . .
C22 C21 C26 C25 53.7(3) . .
P1 C21 C26 C25 179.67(18) . .
C9 P1 C31 C32 164.71(15) . .
C21 P1 C31 C32 52.37(18) . .
Ru P1 C31 C32 -95.66(16) . .
C9 P1 C31 C36 36.98(19) . .
C21 P1 C31 C36 -75.36(18) . .
Ru P1 C31 C36 136.61(14) . .
C36 C31 C32 C33 -59.1(2) . .
P1 C31 C32 C33 171.70(15) . .
C31 C32 C33 C34 58.4(2) . .
C32 C33 C34 C35 -55.0(3) . .
C33 C34 C35 C36 53.2(3) . .
C34 C35 C36 C31 -54.1(3) . .
C32 C31 C36 C35 56.8(3) . .
P1 C31 C36 C35 -172.54(17) . .
C51 P2 C41 C42 23.4(2) . .
C61 P2 C41 C42 127.81(19) . .
Ru P2 C41 C42 -99.42(19) . .
C51 P2 C41 C46 -159.48(18) . .
C61 P2 C41 C46 -55.1(2) . .
Ru P2 C41 C46 77.71(19) . .
C46 C41 C42 C43 0.7(4) . .
P2 C41 C42 C43 177.91(19) . .
C41 C42 C43 C44 1.0(4) . .
C42 C43 C44 C45 -1.4(4) . .
C43 C44 C45 C46 0.0(4) . .
C44 C45 C46 C41 1.8(4) . .
C42 C41 C46 C45 -2.1(3) . .
P2 C41 C46 C45 -179.35(19) . .
C41 P2 C51 C52 -130.21(17) . .
C61 P2 C51 C52 125.09(17) . .
Ru P2 C51 C52 -7.22(19) . .
C41 P2 C51 C56 49.2(2) . .
C61 P2 C51 C56 -55.5(2) . .
Ru P2 C51 C56 172.17(16) . .
C56 C51 C52 C53 1.7(3) . .
P2 C51 C52 C53 -178.92(18) . .
C51 C52 C53 C54 -0.4(4) . .
C52 C53 C54 C55 -1.1(4) . .
C53 C54 C55 C56 1.2(4) . .
C54 C55 C56 C51 0.0(4) . .
C52 C51 C56 C55 -1.5(3) . .
P2 C51 C56 C55 179.12(18) . .
C51 P2 C61 C66 -7.1(2) . .
C41 P2 C61 C66 -110.71(19) . .
Ru P2 C61 C66 120.73(18) . .
C51 P2 C61 C62 176.04(17) . .
C41 P2 C61 C62 72.46(19) . .
Ru P2 C61 C62 -56.09(19) . .
C66 C61 C62 C63 3.3(3) . .
P2 C61 C62 C63 -179.71(18) . .
C61 C62 C63 C64 -2.1(4) . .
C62 C63 C64 C65 -0.3(4) . .
C63 C64 C65 C66 1.4(4) . .
C62 C61 C66 C65 -2.2(3) . .
P2 C61 C66 C65 -179.10(18) . .
C64 C65 C66 C61 -0.1(4) . .
C3S C1S C2S C3S 1.6(8) 3_556 .
C1S C2S C3S C1S -1.7(8) . 3_556
