#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027679
loop_
_publ_author_name
'Bennett, Martin A.'
'Chung, Guandolina'
'Hockless, David C. R.'
'Neumann, Horst'
'Willis, Anthony C.'
_publ_section_title
;
 Bis(acetylacetonato)bis(cyclooctene)ruthenium(II),
 cis-[Ru(acac)2(η2-C8H14)2]: a synthetic precursor to trans- and
 cis-bis(acetylacetonato)ruthenium(II) complexes †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3451
_journal_paper_doi               10.1039/a905492h
_journal_year                    1999
_chemical_formula_moiety         'C36 H40 O4 P2 Ru '
_chemical_formula_sum            'C36 H40 O4 P2 Ru'
_chemical_formula_weight         699.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             1999-07-15
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 112.937(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.162(3)
_cell_length_b                   9.466(4)
_cell_length_c                   19.354(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      13.8
_cell_volume                     6776(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01934
_diffrn_orient_matrix_UB_12      0.02253
_diffrn_orient_matrix_UB_13      0.05002
_diffrn_orient_matrix_UB_21      0.01884
_diffrn_orient_matrix_UB_22      -0.03081
_diffrn_orient_matrix_UB_23      -0.01863
_diffrn_orient_matrix_UB_31      0.00147
_diffrn_orient_matrix_UB_32      0.09850
_diffrn_orient_matrix_UB_33      -0.01727
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01655
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6598
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
ψ scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2896.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.780
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0450
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.000001|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0230
_reflns_number_gt                4070
_reflns_number_total             6395
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            905492hsup1.cif
_cod_data_source_block           dm5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.000001|Fo|^2^]' 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) + 0.000001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6777(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C36 H40 O4 P2 Ru '
_cod_database_code               7027679
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2+y,   +z'
'   -x,   +y,1/2-z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
'1/2-x,1/2-y,   -z'
'   +x,   -y,1/2+z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
Ru(1) 0.0000 0.0000 0.0000 0.0387(1) 1.000 S Uani d
Ru(2) 0.2500 0.2500 0.5000 0.0400(1) 1.000 S Uani d
P(1) -0.04691(3) 0.0753(1) -0.11046(6) 0.0421(3) 1.000 . Uani d
P(2) 0.21779(3) 0.1567(1) 0.38003(6) 0.0453(3) 1.000 . Uani d
O(11) -0.02032(7) 0.1295(3) 0.0598(1) 0.0466(9) 1.000 . Uani d
O(12) -0.03037(6) -0.1715(3) 0.0052(1) 0.0460(8) 1.000 . Uani d
O(21) 0.29707(6) 0.1670(3) 0.4976(1) 0.0485(9) 1.000 . Uani d
O(22) 0.24058(6) 0.0770(3) 0.5544(1) 0.0455(9) 1.000 . Uani d
C(101) -0.0413(1) 0.0832(5) 0.0897(2) 0.049(1) 1.000 . Uani d
C(102) -0.0546(1) 0.1942(5) 0.1288(2) 0.075(2) 1.000 . Uani d
C(103) -0.0525(1) -0.0575(5) 0.0883(2) 0.054(1) 1.000 . Uani d
C(104) -0.0480(1) -0.1717(5) 0.0475(2) 0.049(1) 1.000 . Uani d
C(105) -0.0650(1) -0.3125(5) 0.0514(3) 0.075(2) 1.000 . Uani d
C(106) -0.04287(9) 0.2574(4) -0.1377(2) 0.041(1) 1.000 . Uani d
C(107) -0.0357(1) 0.3634(5) -0.0841(2) 0.054(1) 1.000 . Uani d
C(108) -0.0308(1) 0.5021(5) -0.1015(3) 0.066(2) 1.000 . Uani d
C(109) -0.0316(1) 0.5344(5) -0.1711(3) 0.071(2) 1.000 . Uani d
C(110) -0.0380(1) 0.4325(5) -0.2239(3) 0.064(2) 1.000 . Uani d
C(111) -0.0437(1) 0.2945(5) -0.2081(2) 0.055(1) 1.000 . Uani d
C(112) -0.0922(1) 0.0648(4) -0.1085(2) 0.043(1) 1.000 . Uani d
C(113) -0.1087(1) 0.1767(5) -0.0889(2) 0.058(2) 1.000 . Uani d
C(114) -0.1421(1) 0.1623(6) -0.0850(3) 0.073(2) 1.000 . Uani d
C(115) -0.1594(1) 0.0345(7) -0.1001(3) 0.074(2) 1.000 . Uani d
C(116) -0.1437(1) -0.0790(6) -0.1183(3) 0.074(2) 1.000 . Uani d
C(117) -0.1099(1) -0.0646(5) -0.1218(2) 0.061(2) 1.000 . Uani d
C(118) -0.0522(1) -0.0291(5) -0.1928(2) 0.059(2) 1.000 . Uani d
C(201) 0.3066(1) 0.0407(5) 0.5185(2) 0.052(1) 1.000 . Uani d
C(202) 0.3410(1) -0.0061(5) 0.5108(3) 0.083(2) 1.000 . Uani d
C(203) 0.2894(1) -0.0559(4) 0.5470(2) 0.057(2) 1.000 . Uani d
C(204) 0.2592(1) -0.0348(4) 0.5647(2) 0.046(1) 1.000 . Uani d
C(205) 0.2477(1) -0.1545(5) 0.6017(3) 0.070(2) 1.000 . Uani d
C(206) 0.1874(1) 0.2812(4) 0.3120(2) 0.050(1) 1.000 . Uani d
C(207) 0.1984(1) 0.3657(5) 0.2673(3) 0.076(2) 1.000 . Uani d
C(208) 0.1745(2) 0.4586(6) 0.2173(3) 0.105(2) 1.000 . Uani d
C(209) 0.1401(2) 0.4693(6) 0.2112(3) 0.108(2) 1.000 . Uani d
C(210) 0.1291(1) 0.3897(6) 0.2565(3) 0.098(2) 1.000 . Uani d
C(211) 0.1523(1) 0.2968(5) 0.3071(3) 0.073(2) 1.000 . Uani d
C(212) 0.1867(1) 0.0113(4) 0.3691(2) 0.046(1) 1.000 . Uani d
C(213) 0.1709(1) -0.0038(5) 0.4205(2) 0.054(1) 1.000 . Uani d
C(214) 0.1451(1) -0.1064(5) 0.4117(2) 0.066(2) 1.000 . Uani d
C(215) 0.1346(1) -0.1950(5) 0.3511(3) 0.071(2) 1.000 . Uani d
C(216) 0.1499(1) -0.1826(5) 0.2994(3) 0.073(2) 1.000 . Uani d
C(217) 0.1757(1) -0.0801(5) 0.3084(2) 0.062(2) 1.000 . Uani d
C(218) 0.2466(1) 0.0971(5) 0.3332(2) 0.074(2) 1.000 . Uani d
H(102b) -0.0677 0.2645 0.0936 0.090 1.000 . Uiso c
H(102c) -0.0700 0.1516 0.1497 0.090 1.000 . Uiso c
H(102a) -0.0346 0.2366 0.1676 0.090 1.000 . Uiso c
H(103) -0.0650 -0.0779 0.1199 0.065 1.000 . Uiso c
H(105b) -0.0816 -0.3385 0.0027 0.091 1.000 . Uiso c
H(105c) -0.0467 -0.3824 0.0699 0.091 1.000 . Uiso c
H(105a) -0.0775 -0.3049 0.0841 0.091 1.000 . Uiso c
H(107) -0.0341 0.3408 -0.0351 0.065 1.000 . Uiso c
H(108) -0.0269 0.5745 -0.0652 0.079 1.000 . Uiso c
H(109) -0.0276 0.6290 -0.1825 0.085 1.000 . Uiso c
H(110) -0.0387 0.4561 -0.2721 0.077 1.000 . Uiso c
H(111) -0.0482 0.2239 -0.2456 0.066 1.000 . Uiso c
H(113) -0.0968 0.2657 -0.0779 0.070 1.000 . Uiso c
H(114) -0.1531 0.2409 -0.0719 0.087 1.000 . Uiso c
H(115) -0.1825 0.0249 -0.0978 0.089 1.000 . Uiso c
H(116) -0.1557 -0.1677 -0.1286 0.088 1.000 . Uiso c
H(117) -0.0988 -0.1446 -0.1335 0.073 1.000 . Uiso c
H(118c) -0.0301 -0.0299 -0.1998 0.071 1.000 . Uiso c
H(118b) -0.0706 0.0112 -0.2357 0.071 1.000 . Uiso c
H(118a) -0.0587 -0.1230 -0.1861 0.071 1.000 . Uiso c
H(202c) 0.3604 0.0535 0.5402 0.099 1.000 . Uiso c
H(202a) 0.3463 -0.1009 0.5276 0.099 1.000 . Uiso c
H(202b) 0.3380 -0.0002 0.4597 0.099 1.000 . Uiso c
H(203) 0.2993 -0.1484 0.5556 0.069 1.000 . Uiso c
H(205c) 0.2634 -0.2327 0.6079 0.084 1.000 . Uiso c
H(205a) 0.2487 -0.1247 0.6494 0.084 1.000 . Uiso c
H(205b) 0.2236 -0.1814 0.5712 0.084 1.000 . Uiso c
H(207) 0.2226 0.3603 0.2706 0.091 1.000 . Uiso c
H(208) 0.1825 0.5162 0.1867 0.126 1.000 . Uiso c
H(209) 0.1237 0.5318 0.1756 0.129 1.000 . Uiso c
H(210) 0.1049 0.3981 0.2533 0.117 1.000 . Uiso c
H(211) 0.1442 0.2429 0.3389 0.088 1.000 . Uiso c
H(213) 0.1779 0.0575 0.4626 0.065 1.000 . Uiso c
H(214) 0.1345 -0.1154 0.4477 0.079 1.000 . Uiso c
H(215) 0.1168 -0.2652 0.3450 0.085 1.000 . Uiso c
H(216) 0.1427 -0.2443 0.2574 0.088 1.000 . Uiso c
H(217) 0.1862 -0.0721 0.2722 0.074 1.000 . Uiso c
H(218c) 0.2591 0.1756 0.3241 0.088 1.000 . Uiso c
H(218a) 0.2636 0.0306 0.3641 0.088 1.000 . Uiso c
H(218b) 0.2322 0.0539 0.2868 0.088 1.000 . Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 288 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 320 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 32 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 16 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru 0 8 -1.420 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 0
3 1 4
0 0 2
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
P(1) Ru(1) P(1) 180.00 . 3 yes
P(1) Ru(1) O(11) 88.72(7) . . yes
P(1) Ru(1) O(11) 91.28(7) . 3 yes
P(1) Ru(1) O(12) 90.22(7) . . yes
P(1) Ru(1) O(12) 89.78(7) . 3 yes
P(1) Ru(1) O(11) 91.28(7) 3 . yes
P(1) Ru(1) O(11) 88.72(7) 3 3 yes
P(1) Ru(1) O(12) 89.78(7) 3 . yes
P(1) Ru(1) O(12) 90.22(7) 3 3 yes
O(11) Ru(1) O(11) 180.00 . 3 yes
O(11) Ru(1) O(12) 94.0(1) . . yes
O(11) Ru(1) O(12) 86.0(1) . 3 yes
O(11) Ru(1) O(12) 86.0(1) 3 . yes
O(11) Ru(1) O(12) 94.0(1) 3 3 yes
O(12) Ru(1) O(12) 180.00 . 3 yes
P(2) Ru(2) P(2) 180.0000(1) . 7_556 yes
P(2) Ru(2) O(21) 89.49(7) . . yes
P(2) Ru(2) O(21) 90.51(7) . 7_556 yes
P(2) Ru(2) O(22) 93.79(7) . . yes
P(2) Ru(2) O(22) 86.21(7) . 7_556 yes
P(2) Ru(2) O(21) 90.51(7) 7_556 . yes
P(2) Ru(2) O(21) 89.49(7) 7_556 7_556 yes
P(2) Ru(2) O(22) 86.21(7) 7_556 . yes
P(2) Ru(2) O(22) 93.79(7) 7_556 7_556 yes
O(21) Ru(2) O(21) 180.00 . 7_556 yes
O(21) Ru(2) O(22) 93.5(1) . . yes
O(21) Ru(2) O(22) 86.5(1) . 7_556 yes
O(21) Ru(2) O(22) 86.5(1) 7_556 . yes
O(21) Ru(2) O(22) 93.5(1) 7_556 7_556 yes
O(22) Ru(2) O(22) 180.00 . 7_556 yes
Ru(1) P(1) C(106) 114.8(1) . . yes
Ru(1) P(1) C(112) 114.6(1) . . yes
Ru(1) P(1) C(118) 114.4(1) . . yes
C(106) P(1) C(112) 104.9(2) . . yes
C(106) P(1) C(118) 104.7(2) . . yes
C(112) P(1) C(118) 102.1(2) . . yes
Ru(2) P(2) C(206) 115.1(1) . . yes
Ru(2) P(2) C(212) 119.3(1) . . yes
Ru(2) P(2) C(218) 113.5(1) . . yes
C(206) P(2) C(212) 99.7(2) . . yes
C(206) P(2) C(218) 102.5(2) . . yes
C(212) P(2) C(218) 104.5(2) . . yes
Ru(1) O(11) C(101) 121.9(3) . . yes
Ru(1) O(12) C(104) 121.5(3) . . yes
Ru(2) O(21) C(201) 120.9(3) . . yes
Ru(2) O(22) C(204) 122.0(3) . . yes
O(11) C(101) C(102) 114.5(4) . . yes
O(11) C(101) C(103) 125.6(4) . . yes
C(102) C(101) C(103) 119.9(4) . . yes
C(101) C(102) H(102b 109.5 . . no
C(101) C(102) H(102c 109.5 . . no
C(101) C(102) H(102a 109.5 . . no
H(102b C(102) H(102c 109.5 . . no
H(102b C(102) H(102a 109.5 . . no
H(102c C(102) H(102a 109.5 . . no
C(101) C(103) C(104) 129.7(4) . . yes
C(101) C(103) H(103) 115.2 . . no
C(104) C(103) H(103) 115.2 . . no
O(12) C(104) C(103) 126.2(4) . . yes
O(12) C(104) C(105) 114.2(4) . . yes
C(103) C(104) C(105) 119.7(4) . . yes
C(104) C(105) H(105b 109.5 . . no
C(104) C(105) H(105c 109.5 . . no
C(104) C(105) H(105a 109.5 . . no
H(105b C(105) H(105c 109.5 . . no
H(105b C(105) H(105a 109.5 . . no
H(105c C(105) H(105a 109.5 . . no
P(1) C(106) C(107) 118.8(3) . . yes
P(1) C(106) C(111) 123.2(3) . . yes
C(107) C(106) C(111) 117.8(4) . . yes
C(106) C(107) C(108) 120.6(4) . . yes
C(106) C(107) H(107) 119.7 . . no
C(108) C(107) H(107) 119.7 . . no
C(107) C(108) C(109) 119.9(5) . . yes
C(107) C(108) H(108) 120.0 . . no
C(109) C(108) H(108) 120.0 . . no
C(108) C(109) C(110) 120.4(5) . . yes
C(108) C(109) H(109) 119.8 . . no
C(110) C(109) H(109) 119.8 . . no
C(109) C(110) C(111) 120.4(4) . . yes
C(109) C(110) H(110) 119.8 . . no
C(111) C(110) H(110) 119.8 . . no
C(106) C(111) C(110) 120.7(4) . . yes
C(106) C(111) H(111) 119.6 . . no
C(110) C(111) H(111) 119.6 . . no
P(1) C(112) C(113) 123.4(3) . . yes
P(1) C(112) C(117) 119.0(3) . . yes
C(113) C(112) C(117) 117.5(4) . . yes
C(112) C(113) C(114) 121.4(4) . . yes
C(112) C(113) H(113) 119.3 . . no
C(114) C(113) H(113) 119.3 . . no
C(113) C(114) C(115) 119.9(5) . . yes
C(113) C(114) H(114) 120.1 . . no
C(115) C(114) H(114) 120.0 . . no
C(114) C(115) C(116) 120.4(5) . . yes
C(114) C(115) H(115) 119.8 . . no
C(116) C(115) H(115) 119.8 . . no
C(115) C(116) C(117) 119.7(5) . . yes
C(115) C(116) H(116) 120.2 . . no
C(117) C(116) H(116) 120.2 . . no
C(112) C(117) C(116) 121.1(4) . . yes
C(112) C(117) H(117) 119.4 . . no
C(116) C(117) H(117) 119.5 . . no
P(1) C(118) H(118c 109.5 . . no
P(1) C(118) H(118b 109.5 . . no
P(1) C(118) H(118a 109.5 . . no
H(118c C(118) H(118b 109.5 . . no
H(118c C(118) H(118a 109.5 . . no
H(118b C(118) H(118a 109.5 . . no
O(21) C(201) C(202) 114.5(4) . . yes
O(21) C(201) C(203) 127.9(4) . . yes
C(202) C(201) C(203) 117.6(4) . . yes
C(201) C(202) H(202c 109.5 . . no
C(201) C(202) H(202a 109.5 . . no
C(201) C(202) H(202b 109.5 . . no
H(202c C(202) H(202a 109.5 . . no
H(202c C(202) H(202b 109.5 . . no
H(202a C(202) H(202b 109.5 . . no
C(201) C(203) C(204) 128.2(4) . . yes
C(201) C(203) H(203) 115.9 . . no
C(204) C(203) H(203) 115.9 . . no
O(22) C(204) C(203) 126.7(4) . . yes
O(22) C(204) C(205) 115.5(4) . . yes
C(203) C(204) C(205) 117.8(4) . . yes
C(204) C(205) H(205c 109.5 . . no
C(204) C(205) H(205a 109.5 . . no
C(204) C(205) H(205b 109.5 . . no
H(205c C(205) H(205a 109.5 . . no
H(205c C(205) H(205b 109.5 . . no
H(205a C(205) H(205b 109.5 . . no
P(2) C(206) C(207) 122.8(4) . . yes
P(2) C(206) C(211) 119.5(4) . . yes
C(207) C(206) C(211) 117.6(4) . . yes
C(206) C(207) C(208) 120.5(5) . . yes
C(206) C(207) H(207) 119.8 . . no
C(208) C(207) H(207) 119.7 . . no
C(207) C(208) C(209) 121.4(6) . . yes
C(207) C(208) H(208) 119.3 . . no
C(209) C(208) H(208) 119.3 . . no
C(208) C(209) C(210) 119.0(6) . . yes
C(208) C(209) H(209) 120.5 . . no
C(210) C(209) H(209) 120.5 . . no
C(209) C(210) C(211) 121.0(6) . . yes
C(209) C(210) H(210) 119.5 . . no
C(211) C(210) H(210) 119.5 . . no
C(206) C(211) C(210) 120.5(5) . . yes
C(206) C(211) H(211) 119.8 . . no
C(210) C(211) H(211) 119.7 . . no
P(2) C(212) C(213) 118.9(3) . . yes
P(2) C(212) C(217) 123.3(3) . . yes
C(213) C(212) C(217) 117.6(4) . . yes
C(212) C(213) C(214) 121.2(4) . . yes
C(212) C(213) H(213) 119.4 . . no
C(214) C(213) H(213) 119.4 . . no
C(213) C(214) C(215) 120.1(4) . . yes
C(213) C(214) H(214) 120.0 . . no
C(215) C(214) H(214) 120.0 . . no
C(214) C(215) C(216) 120.0(5) . . yes
C(214) C(215) H(215) 120.0 . . no
C(216) C(215) H(215) 120.0 . . no
C(215) C(216) C(217) 119.7(5) . . yes
C(215) C(216) H(216) 120.1 . . no
C(217) C(216) H(216) 120.1 . . no
C(212) C(217) C(216) 121.4(4) . . yes
C(212) C(217) H(217) 119.3 . . no
C(216) C(217) H(217) 119.3 . . no
P(2) C(218) H(218c 109.5 . . no
P(2) C(218) H(218a 109.5 . . no
P(2) C(218) H(218b 109.5 . . no
H(218c C(218) H(218a 109.5 . . no
H(218c C(218) H(218b 109.5 . . no
H(218a C(218) H(218b 109.5 . . no
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
Ru(1) P(1) 2.343(1) . yes
Ru(1) P(1) 2.343(1) 3 yes
Ru(1) O(11) 2.060(2) . yes
Ru(1) O(11) 2.060(2) 3 yes
Ru(1) O(12) 2.057(2) . yes
Ru(1) O(12) 2.057(2) 3 yes
Ru(2) P(2) 2.346(1) . yes
Ru(2) P(2) 2.346(1) 7_556 yes
Ru(2) O(21) 2.064(2) . yes
Ru(2) O(21) 2.064(2) 7_556 yes
Ru(2) O(22) 2.060(2) . yes
Ru(2) O(22) 2.060(2) 7_556 yes
P(1) C(106) 1.828(4) . yes
P(1) C(112) 1.837(4) . yes
P(1) C(118) 1.816(4) . yes
P(2) C(206) 1.832(4) . yes
P(2) C(212) 1.816(4) . yes
P(2) C(218) 1.816(4) . yes
O(11) C(101) 1.273(4) . yes
O(12) C(104) 1.273(4) . yes
O(21) C(201) 1.271(4) . yes
O(22) C(204) 1.266(4) . yes
C(101) C(102) 1.509(5) . yes
C(101) C(103) 1.402(5) . yes
C(102) H(102b 0.95 . no
C(102) H(102c 0.95 . no
C(102) H(102a 0.95 . no
C(103) C(104) 1.392(5) . yes
C(103) H(103) 0.95 . no
C(104) C(105) 1.513(5) . yes
C(105) H(105b 0.95 . no
C(105) H(105c 0.95 . no
C(105) H(105a 0.95 . no
C(106) C(107) 1.390(5) . yes
C(106) C(111) 1.395(5) . yes
C(107) C(108) 1.388(6) . yes
C(107) H(107) 0.95 . no
C(108) C(109) 1.370(6) . yes
C(108) H(108) 0.95 . no
C(109) C(110) 1.355(6) . yes
C(109) H(109) 0.95 . no
C(110) C(111) 1.381(6) . yes
C(110) H(110) 0.95 . no
C(111) H(111) 0.95 . no
C(112) C(113) 1.379(5) . yes
C(112) C(117) 1.390(5) . yes
C(113) C(114) 1.380(5) . yes
C(113) H(113) 0.95 . no
C(114) C(115) 1.367(6) . yes
C(114) H(114) 0.95 . no
C(115) C(116) 1.360(6) . yes
C(115) H(115) 0.95 . no
C(116) C(117) 1.389(5) . yes
C(116) H(116) 0.95 . no
C(117) H(117) 0.95 . no
C(118) H(118c 0.95 . no
C(118) H(118b 0.95 . no
C(118) H(118a 0.95 . no
C(201) C(202) 1.516(5) . yes
C(201) C(203) 1.384(5) . yes
C(202) H(202c 0.95 . no
C(202) H(202a 0.95 . no
C(202) H(202b 0.95 . no
C(203) C(204) 1.395(5) . yes
C(203) H(203) 0.95 . no
C(204) C(205) 1.507(5) . yes
C(205) H(205c 0.95 . no
C(205) H(205a 0.95 . no
C(205) H(205b 0.95 . no
C(206) C(207) 1.372(5) . yes
C(206) C(211) 1.384(5) . yes
C(207) C(208) 1.380(6) . yes
C(207) H(207) 0.95 . no
C(208) C(209) 1.343(8) . yes
C(208) H(208) 0.95 . no
C(209) C(210) 1.355(8) . yes
C(209) H(209) 0.95 . no
C(210) C(211) 1.375(6) . yes
C(210) H(210) 0.95 . no
C(211) H(211) 0.95 . no
C(212) C(213) 1.378(5) . yes
C(212) C(217) 1.385(5) . yes
C(213) C(214) 1.383(5) . yes
C(213) H(213) 0.95 . no
C(214) C(215) 1.367(6) . yes
C(214) H(214) 0.95 . no
C(215) C(216) 1.368(6) . yes
C(215) H(215) 0.95 . no
C(216) C(217) 1.381(6) . yes
C(216) H(216) 0.95 . no
C(217) H(217) 0.95 . no
C(218) H(218c 0.95 . no
C(218) H(218a 0.95 . no
C(218) H(218b 0.95 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(110) C(110) 3.573(9) 2_554 no
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ru(1) P(1) C(106) C(107) . . . -48.9(3) no
Ru(1) P(1) C(106) C(111) . . . 125.7(3) no
Ru(1) P(1) C(112) C(113) . . . 94.2(3) no
Ru(1) P(1) C(112) C(117) . . . -80.7(3) no
Ru(1) P(1) C(106) C(107) 3 3 3 48.9(3) no
Ru(1) P(1) C(106) C(111) 3 3 3 -125.7(3) no
Ru(1) P(1) C(112) C(113) 3 3 3 -94.2(3) no
Ru(1) P(1) C(112) C(117) 3 3 3 80.7(3) no
Ru(1) O(11) C(101) C(102) . . . -177.8(3) no
Ru(1) O(11) C(101) C(103) . . . 1.7(6) no
Ru(1) O(11) C(101) C(102) 3 3 3 177.8(3) no
Ru(1) O(11) C(101) C(103) 3 3 3 -1.7(6) no
Ru(1) O(12) C(104) C(103) . . . 7.0(6) no
Ru(1) O(12) C(104) C(105) . . . -172.9(3) no
Ru(1) O(12) C(104) C(103) 3 3 3 -7.0(6) no
Ru(1) O(12) C(104) C(105) 3 3 3 172.9(3) no
Ru(2) P(2) C(206) C(207) . . . 89.0(4) no
Ru(2) P(2) C(206) C(211) . . . -88.0(4) no
Ru(2) P(2) C(212) C(213) . . . 26.9(4) no
Ru(2) P(2) C(212) C(217) . . . -158.0(3) no
Ru(2) P(2) C(206) C(207) 7_556 7_556 7_556 -89.0(4) no
Ru(2) P(2) C(206) C(211) 7_556 7_556 7_556 88.0(4) no
Ru(2) P(2) C(212) C(213) 7_556 7_556 7_556 -26.9(4) no
Ru(2) P(2) C(212) C(217) 7_556 7_556 7_556 158.0(3) no
Ru(2) O(21) C(201) C(202) . . . 177.9(3) no
Ru(2) O(21) C(201) C(203) . . . -2.3(6) no
Ru(2) O(21) C(201) C(202) 7_556 7_556 7_556 -177.9(3) no
Ru(2) O(21) C(201) C(203) 7_556 7_556 7_556 2.3(6) no
Ru(2) O(22) C(204) C(203) . . . 4.7(6) no
Ru(2) O(22) C(204) C(205) . . . -176.9(3) no
Ru(2) O(22) C(204) C(203) 7_556 7_556 7_556 -4.7(6) no
Ru(2) O(22) C(204) C(205) 7_556 7_556 7_556 176.9(3) no
P(1) Ru(1) P(1) C(106) . 3 3 176.9(3) no
P(1) Ru(1) P(1) C(112) . 3 3 176.9(3) no
P(1) Ru(1) P(1) C(118) . 3 3 176.9(3) no
P(1) Ru(1) O(11) C(101) . . . 96.3(3) no
P(1) Ru(1) O(11) C(101) . 3 3 83.7(3) no
P(1) Ru(1) O(12) C(104) . . . -99.0(3) no
P(1) Ru(1) O(12) C(104) . 3 3 -81.0(3) no
P(1) C(106) C(107) C(108) . . . 177.1(3) no
P(1) C(106) C(111) C(110) . . . -175.5(3) no
P(1) C(112) C(113) C(114) . . . -177.1(3) no
P(1) C(112) C(117) C(116) . . . 177.7(3) no
P(2) Ru(2) P(2) C(206) . 7_556 7_556 177.7(3) no
P(2) Ru(2) P(2) C(212) . 7_556 7_556 177.7(3) no
P(2) Ru(2) P(2) C(218) . 7_556 7_556 177.7(3) no
P(2) Ru(2) O(21) C(201) . . . -86.4(3) no
P(2) Ru(2) O(21) C(201) . 7_556 7_556 -93.6(3) no
P(2) Ru(2) O(22) C(204) . . . 81.2(3) no
P(2) Ru(2) O(22) C(204) . 7_556 7_556 98.8(3) no
P(2) C(206) C(207) C(208) . . . -179.5(4) no
P(2) C(206) C(211) C(210) . . . 180.0(4) no
P(2) C(212) C(213) C(214) . . . 175.3(3) no
P(2) C(212) C(217) C(216) . . . -175.0(3) no
O(11) Ru(1) P(1) C(106) . . . 71.3(2) no
O(11) Ru(1) P(1) C(112) . . . -50.2(2) no
O(11) Ru(1) P(1) C(118) . . . -167.6(2) no
O(11) Ru(1) P(1) C(106) . 3 3 108.7(2) no
O(11) Ru(1) P(1) C(112) . 3 3 -129.8(2) no
O(11) Ru(1) P(1) C(118) . 3 3 -12.4(2) no
O(11) Ru(1) O(11) C(101) . 3 3 -12.4(2) no
O(11) Ru(1) O(12) C(104) . . . -10.3(3) no
O(11) Ru(1) O(12) C(104) . 3 3 -169.7(3) no
O(11) C(101) C(103) C(104) . . . -9.7(8) no
O(12) Ru(1) P(1) C(106) . . . 165.3(2) no
O(12) Ru(1) P(1) C(112) . . . 43.8(2) no
O(12) Ru(1) P(1) C(118) . . . -73.6(2) no
O(12) Ru(1) P(1) C(106) . 3 3 14.7(2) no
O(12) Ru(1) P(1) C(112) . 3 3 136.2(2) no
O(12) Ru(1) P(1) C(118) . 3 3 -106.4(2) no
O(12) Ru(1) O(11) C(101) . . . 6.1(3) no
O(12) Ru(1) O(11) C(101) . 3 3 173.9(3) no
O(12) Ru(1) O(12) C(104) . 3 3 173.9(3) no
O(12) C(104) C(103) C(101) . . . 4.5(8) no
O(21) Ru(2) P(2) C(206) . . . -130.8(2) no
O(21) Ru(2) P(2) C(212) . . . 110.7(2) no
O(21) Ru(2) P(2) C(218) . . . -13.1(2) no
O(21) Ru(2) P(2) C(206) . 7_556 7_556 -49.2(2) no
O(21) Ru(2) P(2) C(212) . 7_556 7_556 69.3(2) no
O(21) Ru(2) P(2) C(218) . 7_556 7_556 -166.9(2) no
O(21) Ru(2) O(21) C(201) . 7_556 7_556 -166.9(2) no
O(21) Ru(2) O(22) C(204) . . . -8.5(3) no
O(21) Ru(2) O(22) C(204) . 7_556 7_556 -171.5(3) no
O(21) C(201) C(203) C(204) . . . -5.2(8) no
O(22) Ru(2) P(2) C(206) . . . 135.7(2) no
O(22) Ru(2) P(2) C(212) . . . 17.3(2) no
O(22) Ru(2) P(2) C(218) . . . -106.6(2) no
O(22) Ru(2) P(2) C(206) . 7_556 7_556 44.3(2) no
O(22) Ru(2) P(2) C(212) . 7_556 7_556 162.7(2) no
O(22) Ru(2) P(2) C(218) . 7_556 7_556 -73.4(2) no
O(22) Ru(2) O(21) C(201) . . . 7.3(3) no
O(22) Ru(2) O(21) C(201) . 7_556 7_556 172.7(3) no
O(22) Ru(2) O(22) C(204) . 7_556 7_556 172.7(3) no
O(22) C(204) C(203) C(201) . . . 3.8(8) no
C(101) C(103) C(104) C(105) . . . -175.6(4) no
C(102) C(101) C(103) C(104) . . . 169.8(4) no
C(106) P(1) C(112) C(113) . . . -32.6(4) no
C(106) P(1) C(112) C(117) . . . 152.5(3) no
C(106) C(107) C(108) C(109) . . . -2.7(7) no
C(106) C(111) C(110) C(109) . . . -0.1(7) no
C(107) C(106) P(1) C(112) . . . 77.7(3) no
C(107) C(106) P(1) C(118) . . . -175.2(3) no
C(107) C(106) C(111) C(110) . . . -0.8(6) no
C(107) C(108) C(109) C(110) . . . 1.7(7) no
C(108) C(107) C(106) C(111) . . . 2.2(6) no
C(108) C(109) C(110) C(111) . . . -0.3(7) no
C(111) C(106) P(1) C(112) . . . -107.7(3) no
C(111) C(106) P(1) C(118) . . . -0.6(4) no
C(112) C(113) C(114) C(115) . . . 0.6(7) no
C(112) C(117) C(116) C(115) . . . -1.4(7) no
C(113) C(112) P(1) C(118) . . . -141.5(4) no
C(113) C(112) C(117) C(116) . . . 2.5(7) no
C(113) C(114) C(115) C(116) . . . 0.6(8) no
C(114) C(113) C(112) C(117) . . . -2.1(6) no
C(114) C(115) C(116) C(117) . . . -0.2(8) no
C(117) C(112) P(1) C(118) . . . 43.6(4) no
C(201) C(203) C(204) C(205) . . . -174.6(4) no
C(202) C(201) C(203) C(204) . . . 174.5(4) no
C(206) P(2) C(212) C(213) . . . -99.3(3) no
C(206) P(2) C(212) C(217) . . . 75.8(4) no
C(206) C(207) C(208) C(209) . . . 0.2(9) no
C(206) C(211) C(210) C(209) . . . -1.0(9) no
C(207) C(206) P(2) C(212) . . . -142.0(4) no
C(207) C(206) P(2) C(218) . . . -34.7(4) no
C(207) C(206) C(211) C(210) . . . 2.8(7) no
C(207) C(208) C(209) C(210) . . . 2(1) no
C(208) C(207) C(206) C(211) . . . -2.4(8) no
C(208) C(209) C(210) C(211) . . . -1(1) no
C(211) C(206) P(2) C(212) . . . 41.0(4) no
C(211) C(206) P(2) C(218) . . . 148.3(4) no
C(212) C(213) C(214) C(215) . . . -0.2(7) no
C(212) C(217) C(216) C(215) . . . 0.0(7) no
C(213) C(212) P(2) C(218) . . . 155.0(3) no
C(213) C(212) C(217) C(216) . . . 0.1(7) no
C(213) C(214) C(215) C(216) . . . 0.3(7) no
C(214) C(213) C(212) C(217) . . . 0.0(6) no
C(214) C(215) C(216) C(217) . . . -0.2(8) no
C(217) C(212) P(2) C(218) . . . -29.9(4) no
