#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:52:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178727 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/38/4083895.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_4083895
loop_
_publ_author_name
'Marqués-González, Santiago'
'Parthey, Matthias'
'Yufit, Dmitry S.'
'Howard, Judith A. K.'
'Kaupp, Martin'
'Low, Paul J.'
_publ_section_title
;
 Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C≡
 CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C≡
 CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the
 Lowest Energy Conformer Paradigm
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4947
_journal_paper_doi               10.1021/om500265s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C72 H62 O4 P4 Ru, C7 H8'
_chemical_formula_sum            'C79 H70 O4 P4 Ru'
_chemical_formula_weight         1308.30
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-31
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2011.09.28 svn.r2007, GUI svn.r3868)
;
_cell_angle_alpha                97.950(10)
_cell_angle_beta                 108.731(10)
_cell_angle_gamma                92.244(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3908(3)
_cell_length_b                   12.8371(4)
_cell_length_c                   13.8661(4)
_cell_measurement_reflns_used    6182
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.846
_cell_measurement_theta_min      2.317
_cell_volume                     1561.59(14)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20792
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           10.0
_diffrn_source_power             0.3
_diffrn_source_target            Mo
_diffrn_source_voltage           30.0
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0347
_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)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                7020
_reflns_number_total             9066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500265s_si_002.cif
_cod_data_source_block           3d_11srv216
_cod_original_cell_volume        1561.58(8)
_cod_database_code               4083895
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.0000 0.5000 0.0000 0.01179(5) Uani 1 2 d S
P1 P 0.21421(5) 0.62269(3) 0.07782(3) 0.01278(9) Uani 1 1 d .
P2 P 0.09554(5) 0.47835(3) -0.13826(3) 0.01294(9) Uani 1 1 d .
O1 O 0.81629(15) 0.19117(12) 0.42606(11) 0.0313(3) Uani 1 1 d .
O2 O 0.85666(16) 0.10539(11) 0.28542(12) 0.0334(4) Uani 1 1 d .
C1 C 0.15252(18) 0.39653(13) 0.06502(13) 0.0146(3) Uani 1 1 d .
C2 C 0.2492(2) 0.34120(14) 0.10071(13) 0.0177(4) Uani 1 1 d .
C3 C 0.37677(19) 0.28804(14) 0.15398(14) 0.0170(4) Uani 1 1 d .
C4 C 0.4646(2) 0.23250(14) 0.10337(14) 0.0178(4) Uani 1 1 d .
C5 C 0.5947(2) 0.19094(14) 0.15828(14) 0.0190(4) Uani 1 1 d .
C6 C 0.6401(2) 0.20357(14) 0.26545(14) 0.0195(4) Uani 1 1 d .
C7 C 0.5517(2) 0.25578(17) 0.31611(16) 0.0257(4) Uani 1 1 d .
C8 C 0.4213(2) 0.29667(16) 0.26207(15) 0.0238(4) Uani 1 1 d .
C9 C 0.7811(2) 0.16078(15) 0.32347(15) 0.0229(4) Uani 1 1 d .
C10 C 0.9491(3) 0.1520(2) 0.4913(2) 0.0382(6) Uani 1 1 d .
C11 C 0.35367(19) 0.57407(15) 0.01870(13) 0.0154(3) Uani 1 1 d .
C12 C 0.2773(2) 0.56156(15) -0.09777(14) 0.0167(4) Uani 1 1 d .
C21 C 0.31411(18) 0.63685(14) 0.21680(13) 0.0152(3) Uani 1 1 d .
C22 C 0.4074(2) 0.56040(15) 0.25674(14) 0.0172(4) Uani 1 1 d .
C23 C 0.4843(2) 0.57001(16) 0.36163(14) 0.0208(4) Uani 1 1 d .
C24 C 0.4700(2) 0.65653(16) 0.42835(14) 0.0221(4) Uani 1 1 d .
C25 C 0.3763(2) 0.73274(16) 0.39035(14) 0.0209(4) Uani 1 1 d .
C26 C 0.2987(2) 0.72291(15) 0.28528(14) 0.0181(4) Uani 1 1 d .
C31 C 0.22505(19) 0.76138(13) 0.05769(13) 0.0145(3) Uani 1 1 d .
C32 C 0.3612(2) 0.82550(14) 0.10563(14) 0.0191(4) Uani 1 1 d .
C33 C 0.3744(2) 0.92863(15) 0.08872(15) 0.0235(4) Uani 1 1 d .
C34 C 0.2533(2) 0.97004(15) 0.02320(15) 0.0239(4) Uani 1 1 d .
C35 C 0.1192(2) 0.90726(15) -0.02608(15) 0.0206(4) Uani 1 1 d .
C36 C 0.1047(2) 0.80408(14) -0.00868(14) 0.0169(4) Uani 1 1 d .
C41 C -0.00465(19) 0.52131(14) -0.26103(13) 0.0155(3) Uani 1 1 d .
C42 C -0.0191(2) 0.62904(15) -0.26323(14) 0.0202(4) Uani 1 1 d .
C43 C -0.0910(2) 0.66485(16) -0.35529(15) 0.0230(4) Uani 1 1 d .
C44 C -0.1505(2) 0.59400(17) -0.44613(15) 0.0239(4) Uani 1 1 d .
C45 C -0.1402(2) 0.48715(17) -0.44435(15) 0.0236(4) Uani 1 1 d .
C46 C -0.0686(2) 0.45100(15) -0.35263(14) 0.0187(4) Uani 1 1 d .
C51 C 0.14772(18) 0.34871(14) -0.18409(13) 0.0147(3) Uani 1 1 d .
C52 C 0.2372(2) 0.34080(15) -0.24766(14) 0.0172(4) Uani 1 1 d .
C53 C 0.2761(2) 0.24366(15) -0.28377(14) 0.0198(4) Uani 1 1 d .
C54 C 0.2242(2) 0.15226(15) -0.25782(15) 0.0214(4) Uani 1 1 d .
C55 C 0.1341(2) 0.15861(15) -0.19587(14) 0.0201(4) Uani 1 1 d .
C56 C 0.0972(2) 0.25633(14) -0.15866(13) 0.0169(4) Uani 1 1 d .
H4 H 0.433(2) 0.2262(15) 0.0288(15) 0.022(5) Uiso 1 1 d .
H5 H 0.654(2) 0.1540(15) 0.1239(15) 0.021(5) Uiso 1 1 d .
H7 H 0.583(2) 0.2659(17) 0.3902(17) 0.037(6) Uiso 1 1 d .
H8 H 0.364(2) 0.3355(16) 0.2990(16) 0.028(6) Uiso 1 1 d .
H10A H 0.954(3) 0.081(3) 0.462(2) 0.074(10) Uiso 1 1 d .
H10B H 0.935(3) 0.153(2) 0.558(2) 0.063(9) Uiso 1 1 d .
H10C H 1.038(3) 0.189(2) 0.493(2) 0.060(8) Uiso 1 1 d .
H11A H 0.439(2) 0.6223(14) 0.0415(13) 0.011(5) Uiso 1 1 d .
H11B H 0.380(2) 0.5059(16) 0.0391(14) 0.020(5) Uiso 1 1 d .
H12A H 0.254(2) 0.6300(15) -0.1168(14) 0.012(5) Uiso 1 1 d .
H12B H 0.341(2) 0.5340(15) -0.1332(15) 0.022(5) Uiso 1 1 d .
H22 H 0.416(2) 0.5033(16) 0.2118(15) 0.019(5) Uiso 1 1 d .
H23 H 0.552(2) 0.5165(15) 0.3868(15) 0.022(5) Uiso 1 1 d .
H24 H 0.525(2) 0.6634(15) 0.4979(15) 0.021(5) Uiso 1 1 d .
H25 H 0.363(2) 0.7919(16) 0.4352(15) 0.022(5) Uiso 1 1 d .
H26 H 0.240(2) 0.7776(15) 0.2618(14) 0.018(5) Uiso 1 1 d .
H32 H 0.446(2) 0.7990(16) 0.1516(15) 0.025(5) Uiso 1 1 d .
H33 H 0.466(2) 0.9715(16) 0.1215(15) 0.022(5) Uiso 1 1 d .
H34 H 0.264(2) 1.0412(17) 0.0122(15) 0.027(6) Uiso 1 1 d .
H35 H 0.037(2) 0.9331(15) -0.0710(14) 0.018(5) Uiso 1 1 d .
H36 H 0.010(2) 0.7624(15) -0.0420(14) 0.017(5) Uiso 1 1 d .
H42 H 0.022(2) 0.6789(16) -0.2007(15) 0.025(5) Uiso 1 1 d .
H43 H -0.093(2) 0.7407(17) -0.3528(15) 0.026(6) Uiso 1 1 d .
H44 H -0.196(2) 0.6178(15) -0.5082(15) 0.023(5) Uiso 1 1 d .
H45 H -0.181(2) 0.4410(16) -0.5050(16) 0.027(6) Uiso 1 1 d .
H46 H -0.063(2) 0.3743(15) -0.3546(14) 0.016(5) Uiso 1 1 d .
H52 H 0.268(2) 0.4016(15) -0.2664(14) 0.017(5) Uiso 1 1 d .
H53 H 0.336(2) 0.2400(14) -0.3285(14) 0.016(5) Uiso 1 1 d .
H54 H 0.250(2) 0.0874(15) -0.2825(14) 0.016(5) Uiso 1 1 d .
H55 H 0.098(2) 0.0958(16) -0.1783(15) 0.022(5) Uiso 1 1 d .
H56 H 0.0384(18) 0.2609(13) -0.1164(13) 0.015(4) Uiso 1 1 d .
C1S C 0.3824(3) 0.02416(19) 0.4173(2) 0.0399(6) Uani 1 1 d .
H1S H 0.314(7) 0.044(5) 0.377(5) 0.048 Uiso 0.50 1 d P
C2S C 0.3681(3) 0.02894(19) 0.5149(2) 0.0404(6) Uani 1 1 d .
C3S C 0.4835(3) 0.00511(19) 0.5959(2) 0.0400(6) Uani 1 1 d .
C4S C 0.2550(6) 0.0449(4) 0.3254(5) 0.0469(14) Uani 0.50 1 d P
H4SA H 0.1620 0.0410 0.3401 0.070 Uiso 0.50 1 calc PR
H4SB H 0.2478 -0.0071 0.2667 0.070 Uiso 0.50 1 calc PR
H4SC H 0.2740 0.1140 0.3106 0.070 Uiso 0.50 1 calc PR
H2S H 0.280(3) 0.0489(18) 0.5250(17) 0.035(6) Uiso 1 1 d .
H3S H 0.475(3) 0.0102(18) 0.6638(18) 0.042(7) Uiso 1 1 d .
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'
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
P1 Ru1 P1 180.0 . 2_565
P2 Ru1 P1 96.731(17) 2_565 .
P2 Ru1 P1 83.269(18) . .
P2 Ru1 P1 96.730(17) . 2_565
P2 Ru1 P1 83.270(17) 2_565 2_565
P2 Ru1 P2 180.000(1) . 2_565
C1 Ru1 P1 98.25(5) . 2_565
C1 Ru1 P1 81.75(5) 2_565 2_565
C1 Ru1 P1 81.75(5) . .
C1 Ru1 P1 98.25(5) 2_565 .
C1 Ru1 P2 86.55(5) . .
C1 Ru1 P2 93.45(5) 2_565 .
C1 Ru1 P2 86.55(5) 2_565 2_565
C1 Ru1 P2 93.45(5) . 2_565
C1 Ru1 C1 180.00(6) 2_565 .
C11 P1 Ru1 104.42(6) . .
C11 P1 C31 98.74(8) . .
C21 P1 Ru1 120.01(6) . .
C21 P1 C11 104.21(8) . .
C21 P1 C31 100.78(8) . .
C31 P1 Ru1 125.05(6) . .
C12 P2 Ru1 107.78(6) . .
C41 P2 Ru1 121.12(6) . .
C41 P2 C12 101.16(8) . .
C41 P2 C51 100.88(8) . .
C51 P2 Ru1 120.60(6) . .
C51 P2 C12 102.24(8) . .
C9 O1 C10 116.76(18) . .
C2 C1 Ru1 174.79(15) . .
C1 C2 C3 171.72(19) . .
C4 C3 C2 122.74(16) . .
C4 C3 C8 117.91(16) . .
C8 C3 C2 119.25(16) . .
C3 C4 H4 117.6(12) . .
C5 C4 C3 121.08(17) . .
C5 C4 H4 121.3(12) . .
C4 C5 C6 120.23(18) . .
C4 C5 H5 120.9(12) . .
C6 C5 H5 118.9(12) . .
C5 C6 C9 119.78(17) . .
C7 C6 C5 119.14(17) . .
C7 C6 C9 121.08(17) . .
C6 C7 H7 119.8(13) . .
C8 C7 C6 121.05(18) . .
C8 C7 H7 119.1(13) . .
C3 C8 H8 119.6(12) . .
C7 C8 C3 120.52(18) . .
C7 C8 H8 119.7(12) . .
O1 C9 C6 111.39(17) . .
O2 C9 O1 123.25(17) . .
O2 C9 C6 125.36(18) . .
O1 C10 H10A 108.2(17) . .
O1 C10 H10B 106.1(16) . .
O1 C10 H10C 112.2(16) . .
H10A C10 H10B 110(2) . .
H10A C10 H10C 105(2) . .
H10B C10 H10C 115(2) . .
P1 C11 H11A 109.4(11) . .
P1 C11 H11B 108.1(11) . .
C12 C11 P1 106.76(12) . .
C12 C11 H11A 111.8(11) . .
C12 C11 H11B 110.2(11) . .
H11A C11 H11B 110.5(16) . .
P2 C12 H12A 106.8(11) . .
P2 C12 H12B 111.0(12) . .
C11 C12 P2 110.60(12) . .
C11 C12 H12A 109.1(11) . .
C11 C12 H12B 111.5(12) . .
H12A C12 H12B 107.7(15) . .
C22 C21 P1 120.06(14) . .
C22 C21 C26 118.37(16) . .
C26 C21 P1 121.56(13) . .
C21 C22 H22 118.3(12) . .
C23 C22 C21 120.85(18) . .
C23 C22 H22 120.8(12) . .
C22 C23 H23 118.8(12) . .
C24 C23 C22 120.18(18) . .
C24 C23 H23 121.0(12) . .
C23 C24 C25 119.86(17) . .
C23 C24 H24 119.3(12) . .
C25 C24 H24 120.8(12) . .
C24 C25 C26 119.98(18) . .
C24 C25 H25 121.1(12) . .
C26 C25 H25 119.0(12) . .
C21 C26 H26 121.5(12) . .
C25 C26 C21 120.74(17) . .
C25 C26 H26 117.7(12) . .
C32 C31 P1 119.58(13) . .
C36 C31 P1 122.22(13) . .
C36 C31 C32 118.10(16) . .
C31 C32 H32 120.5(12) . .
C33 C32 C31 120.87(17) . .
C33 C32 H32 118.6(12) . .
C32 C33 C34 120.24(18) . .
C32 C33 H33 120.5(12) . .
C34 C33 H33 119.3(12) . .
C33 C34 H34 119.5(12) . .
C35 C34 C33 119.58(17) . .
C35 C34 H34 121.0(12) . .
C34 C35 C36 120.45(18) . .
C34 C35 H35 121.0(12) . .
C36 C35 H35 118.5(12) . .
C31 C36 H36 120.0(11) . .
C35 C36 C31 120.73(17) . .
C35 C36 H36 119.2(11) . .
C42 C41 P2 118.95(14) . .
C46 C41 P2 122.77(14) . .
C46 C41 C42 118.28(16) . .
C41 C42 H42 119.8(12) . .
C43 C42 C41 120.60(18) . .
C43 C42 H42 119.5(12) . .
C42 C43 H43 117.0(12) . .
C44 C43 C42 120.30(19) . .
C44 C43 H43 122.7(12) . .
C43 C44 H44 120.5(12) . .
C45 C44 C43 119.55(18) . .
C45 C44 H44 119.9(12) . .
C44 C45 C46 120.36(18) . .
C44 C45 H45 118.7(13) . .
C46 C45 H45 121.0(13) . .
C41 C46 H46 121.2(11) . .
C45 C46 C41 120.86(18) . .
C45 C46 H46 117.9(11) . .
C52 C51 P2 120.29(13) . .
C56 C51 P2 121.40(13) . .
C56 C51 C52 118.30(16) . .
C51 C52 H52 118.5(12) . .
C53 C52 C51 121.01(17) . .
C53 C52 H52 120.5(12) . .
C52 C53 C54 119.85(17) . .
C52 C53 H53 119.6(11) . .
C54 C53 H53 120.6(11) . .
C53 C54 H54 119.3(12) . .
C55 C54 C53 119.86(17) . .
C55 C54 H54 120.8(12) . .
C54 C55 C56 120.06(18) . .
C54 C55 H55 119.8(12) . .
C56 C55 H55 120.2(12) . .
C51 C56 H56 118.9(11) . .
C55 C56 C51 120.90(17) . .
C55 C56 H56 120.2(11) . .
C2S C1S H1S 114(5) . .
C2S C1S C4S 122.1(3) . .
C3S C1S H1S 127(5) 2_656 .
C3S C1S C2S 118.6(2) 2_656 .
C3S C1S C4S 119.2(3) 2_656 .
C4S C1S H1S 11(5) . .
C1S C2S H2S 119.6(14) . .
C3S C2S C1S 120.8(2) . .
C3S C2S H2S 119.6(14) . .
C1S C3S H3S 118.3(15) 2_656 .
C2S C3S C1S 120.6(2) . 2_656
C2S C3S H3S 121.1(15) . .
C1S C4S H1S 11(5) . .
C1S C4S H4SA 109.5 . .
C1S C4S H4SB 109.5 . .
C1S C4S H4SC 109.5 . .
H1S C4S H4SA 103.6 . .
H1S C4S H4SB 120.5 . .
H1S C4S H4SC 103.8 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.3620(5) 2_565
Ru1 P1 2.3620(5) .
Ru1 P2 2.3525(4) 2_565
Ru1 P2 2.3525(4) .
Ru1 C1 2.0686(18) 2_565
Ru1 C1 2.0687(18) .
P1 C11 1.8410(18) .
P1 C21 1.8318(17) .
P1 C31 1.8438(17) .
P2 C12 1.8565(18) .
P2 C41 1.8329(17) .
P2 C51 1.8398(17) .
O1 C9 1.349(2) .
O1 C10 1.441(2) .
O2 C9 1.210(2) .
C1 C2 1.197(2) .
C2 C3 1.443(2) .
C3 C4 1.400(3) .
C3 C8 1.408(3) .
C4 C5 1.387(2) .
C4 H4 0.971(19) .
C5 C6 1.392(3) .
C5 H5 0.94(2) .
C6 C7 1.386(3) .
C6 C9 1.482(2) .
C7 C8 1.381(3) .
C7 H7 0.96(2) .
C8 H8 0.96(2) .
C10 H10A 0.96(3) .
C10 H10B 0.97(3) .
C10 H10C 0.93(3) .
C11 C12 1.524(2) .
C11 H11A 0.935(18) .
C11 H11B 0.972(19) .
C12 H12A 0.965(18) .
C12 H12B 0.94(2) .
C21 C22 1.394(2) .
C21 C26 1.398(2) .
C22 C23 1.386(2) .
C22 H22 0.92(2) .
C23 C24 1.384(3) .
C23 H23 0.978(19) .
C24 C25 1.386(3) .
C24 H24 0.926(19) .
C25 C26 1.389(3) .
C25 H25 0.95(2) .
C26 H26 0.938(18) .
C31 C32 1.405(2) .
C31 C36 1.395(2) .
C32 C33 1.384(3) .
C32 H32 0.96(2) .
C33 C34 1.386(3) .
C33 H33 0.95(2) .
C34 C35 1.385(3) .
C34 H34 0.95(2) .
C35 C36 1.388(2) .
C35 H35 0.928(19) .
C36 H36 0.962(19) .
C41 C42 1.398(2) .
C41 C46 1.392(2) .
C42 C43 1.389(3) .
C42 H42 0.96(2) .
C43 C44 1.385(3) .
C43 H43 0.97(2) .
C44 C45 1.382(3) .
C44 H44 0.929(19) .
C45 C46 1.387(3) .
C45 H45 0.92(2) .
C46 H46 0.985(19) .
C51 C52 1.397(2) .
C51 C56 1.391(2) .
C52 C53 1.385(3) .
C52 H52 0.920(19) .
C53 C54 1.389(3) .
C53 H53 0.964(18) .
C54 C55 1.383(3) .
C54 H54 0.929(19) .
C55 C56 1.389(3) .
C55 H55 0.95(2) .
C56 H56 0.923(17) .
C1S H1S 0.78(6) .
C1S C2S 1.396(4) .
C1S C3S 1.388(4) 2_656
C1S C4S 1.506(5) .
C2S C3S 1.367(4) .
C2S H2S 0.92(2) .
C3S C1S 1.388(4) 2_656
C3S H3S 0.96(2) .
C4S H1S 0.75(6) .
C4S H4SA 0.9600 .
C4S H4SB 0.9600 .
C4S H4SC 0.9600 .
