#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:55:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178540 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/46/4064683.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_4064683
loop_
_publ_author_name
'Vacher, Antoine'
'Barrière, Frédéric'
'Roisnel, Thierry'
'Piekara-Sady, Lidia'
'Lorcy, Dominique'
_publ_section_title
;
 Electronically Coupled Tetrathiafulvalene Electrophores across a
 Non-innocent Acetylide--Ruthenium Bridge
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3570
_journal_paper_doi               10.1021/om200266q
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H66 P4 Ru S8'
_chemical_formula_sum            'C74 H66 P4 Ru S8'
_chemical_formula_weight         1436.7
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-04-26T16:49:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.621(2)
_cell_angle_beta                 90.910(2)
_cell_angle_gamma                114.311(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2985(4)
_cell_length_b                   13.1056(5)
_cell_length_c                   13.6310(5)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.4
_cell_measurement_wavelength     0.71073
_cell_volume                     1752.90(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22425
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.6178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                6816
_reflns_number_total             7796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200266q_si_002.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        1752.90(11)
_cod_database_code               4064683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
S1 S 0.77321(5) 1.32036(4) 0.40832(4) 0.02536(12) Uani 1 1 d .
S2 S 0.94111(5) 1.20663(4) 0.44207(4) 0.02223(11) Uani 1 1 d .
S3 S 0.60848(5) 1.10917(4) 0.20985(4) 0.02245(11) Uani 1 1 d .
S4 S 0.76929(5) 0.98467(4) 0.22940(4) 0.02044(11) Uani 1 1 d .
C1 C 0.8643(2) 1.48317(19) 0.60085(17) 0.0315(5) Uani 1 1 d .
H1A H 0.7834 1.4564 0.6316 0.047 Uiso 1 1 calc R
H1B H 0.8628 1.5367 0.5631 0.047 Uiso 1 1 calc R
H1C H 0.9401 1.5243 0.6553 0.047 Uiso 1 1 calc R
C2 C 0.8742(2) 1.37930(17) 0.52814(15) 0.0231(4) Uani 1 1 d .
C3 C 0.95056(19) 1.32813(17) 0.54363(14) 0.0226(4) Uani 1 1 d .
C4 C 1.0484(2) 1.3655(2) 0.63696(16) 0.0313(5) Uani 1 1 d .
H4A H 1.1372 1.3931 0.6183 0.047 Uiso 1 1 calc R
H4B H 1.0304 1.2987 0.6632 0.047 Uiso 1 1 calc R
H4C H 1.0416 1.4293 0.6903 0.047 Uiso 1 1 calc R
C5 C 0.80967(19) 1.19861(16) 0.36487(14) 0.0200(4) Uani 1 1 d .
C6 C 0.74006(19) 1.10917(16) 0.28023(14) 0.0184(4) Uani 1 1 d .
C7 C 0.54412(19) 0.96013(16) 0.13753(14) 0.0190(4) Uani 1 1 d .
C8 C 0.4115(2) 0.90845(18) 0.07549(16) 0.0250(4) Uani 1 1 d .
H8A H 0.3944 0.8319 0.0269 0.037 Uiso 1 1 calc R
H8B H 0.4086 0.9611 0.0373 0.037 Uiso 1 1 calc R
H8C H 0.3446 0.8984 0.1215 0.037 Uiso 1 1 calc R
C9 C 0.61675(18) 0.90173(16) 0.14500(14) 0.0173(4) Uani 1 1 d .
C10 C 0.58406(19) 0.78136(16) 0.09459(14) 0.0181(4) Uani 1 1 d .
C11 C 0.56074(17) 0.67920(16) 0.06107(13) 0.0149(4) Uani 1 1 d .
Ru1 Ru 0.5 0.5 0 0.01007(6) Uani 1 2 d S
P1 P 0.71614(4) 0.51605(4) -0.01684(3) 0.01232(10) Uani 1 1 d .
C21 C 0.85546(17) 0.64669(16) -0.02963(14) 0.0167(4) Uani 1 1 d .
C22 C 0.87397(19) 0.75763(17) 0.03185(15) 0.0217(4) Uani 1 1 d .
H22 H 0.8128 0.7644 0.0773 0.026 Uiso 1 1 calc R
C23 C 0.9808(2) 0.85864(18) 0.02757(17) 0.0275(5) Uani 1 1 d .
H23 H 0.9919 0.9336 0.0696 0.033 Uiso 1 1 calc R
C24 C 1.0717(2) 0.84970(19) -0.03856(17) 0.0291(5) Uani 1 1 d .
H24 H 1.1451 0.9184 -0.0411 0.035 Uiso 1 1 calc R
C25 C 1.0543(2) 0.74061(19) -0.10021(16) 0.0269(5) Uani 1 1 d .
H25 H 1.1158 0.7344 -0.1454 0.032 Uiso 1 1 calc R
C26 C 0.94715(18) 0.63961(18) -0.09655(15) 0.0208(4) Uani 1 1 d .
H26 H 0.9358 0.5651 -0.1398 0.025 Uiso 1 1 calc R
C27 C 0.73431(17) 0.39799(16) -0.11491(13) 0.0156(4) Uani 1 1 d .
C28 C 0.83180(19) 0.36128(17) -0.10082(15) 0.0213(4) Uani 1 1 d .
H28 H 0.8893 0.3961 -0.0374 0.026 Uiso 1 1 calc R
C29 C 0.8457(2) 0.27470(18) -0.17817(16) 0.0254(4) Uani 1 1 d .
H29 H 0.9124 0.2509 -0.1674 0.03 Uiso 1 1 calc R
C30 C 0.7622(2) 0.22289(18) -0.27120(17) 0.0281(5) Uani 1 1 d .
H30 H 0.7712 0.1633 -0.324 0.034 Uiso 1 1 calc R
C31 C 0.6657(2) 0.25880(18) -0.28647(15) 0.0251(4) Uani 1 1 d .
H31 H 0.6087 0.2241 -0.3501 0.03 Uiso 1 1 calc R
C32 C 0.65188(19) 0.34540(16) -0.20902(14) 0.0183(4) Uani 1 1 d .
H32 H 0.5852 0.3691 -0.2204 0.022 Uiso 1 1 calc R
P2 P 0.53385(4) 0.45728(4) 0.15289(3) 0.01184(10) Uani 1 1 d .
C41 C 0.39987(17) 0.33684(15) 0.18248(13) 0.0144(3) Uani 1 1 d .
C42 C 0.38555(19) 0.22147(16) 0.15103(15) 0.0201(4) Uani 1 1 d .
H42 H 0.448 0.203 0.1136 0.024 Uiso 1 1 calc R
C43 C 0.2795(2) 0.13300(17) 0.17446(16) 0.0259(4) Uani 1 1 d .
H43 H 0.2709 0.0547 0.1533 0.031 Uiso 1 1 calc R
C44 C 0.1868(2) 0.15793(17) 0.22816(15) 0.0227(4) Uani 1 1 d .
H44 H 0.1151 0.0972 0.2439 0.027 Uiso 1 1 calc R
C45 C 0.19942(19) 0.27189(17) 0.25862(14) 0.0202(4) Uani 1 1 d .
H45 H 0.136 0.2896 0.2953 0.024 Uiso 1 1 calc R
C46 C 0.30457(18) 0.36034(17) 0.23572(14) 0.0182(4) Uani 1 1 d .
H46 H 0.312 0.4382 0.2565 0.022 Uiso 1 1 calc R
C47 C 0.59675(18) 0.56664(16) 0.28190(13) 0.0157(4) Uani 1 1 d .
C48 C 0.59040(19) 0.52902(18) 0.36977(14) 0.0203(4) Uani 1 1 d .
H48 H 0.55 0.4475 0.363 0.024 Uiso 1 1 calc R
C49 C 0.6433(2) 0.61112(19) 0.46701(15) 0.0262(4) Uani 1 1 d .
H49 H 0.6385 0.5851 0.5261 0.031 Uiso 1 1 calc R
C50 C 0.7028(2) 0.73029(19) 0.47787(15) 0.0287(5) Uani 1 1 d .
H50 H 0.7371 0.7858 0.5443 0.034 Uiso 1 1 calc R
C51 C 0.7121(2) 0.76835(19) 0.39104(16) 0.0285(5) Uani 1 1 d .
H51 H 0.7544 0.8499 0.3981 0.034 Uiso 1 1 calc R
C52 C 0.65922(19) 0.68655(17) 0.29362(14) 0.0207(4) Uani 1 1 d .
H52 H 0.6659 0.713 0.2346 0.025 Uiso 1 1 calc R
C61 C 0.77959(17) 0.50752(16) 0.10522(13) 0.0159(4) Uani 1 1 d .
H61A H 0.8547 0.4872 0.0951 0.019 Uiso 1 1 calc R
H61B H 0.8105 0.5846 0.1588 0.019 Uiso 1 1 calc R
C62 C 0.67007(17) 0.41379(16) 0.13965(13) 0.0150(3) Uani 1 1 d .
H62A H 0.7012 0.4099 0.2062 0.018 Uiso 1 1 calc R
H62B H 0.6411 0.3357 0.0879 0.018 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 0 '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'
S S 0.1246 0.1234 '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
C2 S1 C5 95.30(9) . .
C5 S2 C3 95.16(9) . .
C6 S3 C7 95.44(9) . .
C6 S4 C9 94.94(9) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 127.72(19) . .
C3 C2 S1 117.22(15) . .
C1 C2 S1 115.06(16) . .
C2 C3 C4 126.94(19) . .
C2 C3 S2 117.16(15) . .
C4 C3 S2 115.85(15) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 S2 124.85(15) . .
C6 C5 S1 121.25(15) . .
S2 C5 S1 113.90(11) . .
C5 C6 S3 121.02(14) . .
C5 C6 S4 124.96(15) . .
S3 C6 S4 114.02(10) . .
C9 C7 C8 125.85(17) . .
C9 C7 S3 117.41(15) . .
C8 C7 S3 116.71(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 C10 127.18(18) . .
C7 C9 S4 116.15(14) . .
C10 C9 S4 116.66(14) . .
C11 C10 C9 173.59(19) . .
C10 C11 Ru1 173.91(16) . .
C11 Ru1 C11 180 . 2_665
C11 Ru1 P2 98.82(5) . .
C11 Ru1 P2 81.18(5) 2_665 .
C11 Ru1 P2 81.18(5) . 2_665
C11 Ru1 P2 98.82(5) 2_665 2_665
P2 Ru1 P2 180.0000(10) . 2_665
C11 Ru1 P1 85.66(5) . 2_665
C11 Ru1 P1 94.34(5) 2_665 2_665
P2 Ru1 P1 96.477(15) . 2_665
P2 Ru1 P1 83.523(15) 2_665 2_665
C11 Ru1 P1 94.34(5) . .
C11 Ru1 P1 85.66(5) 2_665 .
P2 Ru1 P1 83.523(15) . .
P2 Ru1 P1 96.478(15) 2_665 .
P1 Ru1 P1 180 2_665 .
C27 P1 C21 101.20(8) . .
C27 P1 C61 103.17(8) . .
C21 P1 C61 100.11(8) . .
C27 P1 Ru1 117.94(6) . .
C21 P1 Ru1 124.96(6) . .
C61 P1 Ru1 106.23(6) . .
C22 C21 C26 118.21(17) . .
C22 C21 P1 118.96(14) . .
C26 C21 P1 122.80(14) . .
C23 C22 C21 120.95(18) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 120.00(19) . .
C22 C23 H23 120 . .
C24 C23 H23 120 . .
C25 C24 C23 119.70(19) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.40(19) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 120.74(18) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C32 C27 C28 118.03(17) . .
C32 C27 P1 119.35(13) . .
C28 C27 P1 122.57(14) . .
C29 C28 C27 120.99(18) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C30 C29 C28 120.15(18) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 119.51(19) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 120.28(19) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C27 121.04(18) . .
C31 C32 H32 119.5 . .
C27 C32 H32 119.5 . .
C41 P2 C62 105.25(8) . .
C41 P2 C47 100.99(8) . .
C62 P2 C47 98.15(8) . .
C41 P2 Ru1 118.18(6) . .
C62 P2 Ru1 106.24(6) . .
C47 P2 Ru1 124.91(6) . .
C42 C41 C46 118.36(17) . .
C42 C41 P2 122.90(14) . .
C46 C41 P2 118.69(13) . .
C41 C42 C43 120.09(17) . .
C41 C42 H42 120 . .
C43 C42 H42 120 . .
C44 C43 C42 120.83(18) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C45 C44 C43 119.45(18) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 120.08(17) . .
C44 C45 H45 120 . .
C46 C45 H45 120 . .
C45 C46 C41 121.17(17) . .
C45 C46 H46 119.4 . .
C41 C46 H46 119.4 . .
C52 C47 C48 118.80(17) . .
C52 C47 P2 121.13(13) . .
C48 C47 P2 119.91(14) . .
C49 C48 C47 120.19(18) . .
C49 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C50 C49 C48 120.45(18) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 119.80(18) . .
C49 C50 H50 120.1 . .
C51 C50 H50 120.1 . .
C50 C51 C52 119.94(19) . .
C50 C51 H51 120 . .
C52 C51 H51 120 . .
C47 C52 C51 120.79(18) . .
C47 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C62 C61 P1 109.16(12) . .
C62 C61 H61A 109.8 . .
P1 C61 H61A 109.8 . .
C62 C61 H61B 109.8 . .
P1 C61 H61B 109.8 . .
H61A C61 H61B 108.3 . .
C61 C62 P2 106.56(11) . .
C61 C62 H62A 110.4 . .
P2 C62 H62A 110.4 . .
C61 C62 H62B 110.4 . .
P2 C62 H62B 110.4 . .
H62A C62 H62B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.761(2) .
S1 C5 1.7625(19) .
S2 C5 1.7567(19) .
S2 C3 1.770(2) .
S3 C6 1.7565(19) .
S3 C7 1.7569(19) .
S4 C6 1.7588(19) .
S4 C9 1.7878(19) .
C1 C2 1.500(3) .
C1 H1A 0.98 .
C1 H1B 0.98 .
C1 H1C 0.98 .
C2 C3 1.336(3) .
C3 C4 1.502(3) .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 C6 1.344(3) .
C7 C9 1.351(3) .
C7 C8 1.495(3) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 C10 1.423(3) .
C10 C11 1.203(3) .
C11 Ru1 2.0691(18) .
Ru1 C11 2.0691(18) 2_665
Ru1 P2 2.3627(4) .
Ru1 P2 2.3627(4) 2_665
Ru1 P1 2.3836(4) 2_665
Ru1 P1 2.3836(4) .
P1 C27 1.8383(18) .
P1 C21 1.8412(18) .
P1 C61 1.8501(17) .
C21 C22 1.396(3) .
C21 C26 1.406(3) .
C22 C23 1.393(3) .
C22 H22 0.95 .
C23 C24 1.397(3) .
C23 H23 0.95 .
C24 C25 1.380(3) .
C24 H24 0.95 .
C25 C26 1.392(3) .
C25 H25 0.95 .
C26 H26 0.95 .
C27 C32 1.395(3) .
C27 C28 1.400(2) .
C28 C29 1.390(3) .
C28 H28 0.95 .
C29 C30 1.389(3) .
C29 H29 0.95 .
C30 C31 1.386(3) .
C30 H30 0.95 .
C31 C32 1.390(3) .
C31 H31 0.95 .
C32 H32 0.95 .
P2 C41 1.8278(18) .
P2 C62 1.8445(17) .
P2 C47 1.8482(18) .
C41 C42 1.394(3) .
C41 C46 1.399(2) .
C42 C43 1.396(3) .
C42 H42 0.95 .
C43 C44 1.385(3) .
C43 H43 0.95 .
C44 C45 1.383(3) .
C44 H44 0.95 .
C45 C46 1.388(3) .
C45 H45 0.95 .
C46 H46 0.95 .
C47 C52 1.393(3) .
C47 C48 1.405(2) .
C48 C49 1.396(3) .
C48 H48 0.95 .
C49 C50 1.386(3) .
C49 H49 0.95 .
C50 C51 1.393(3) .
C50 H50 0.95 .
C51 C52 1.397(3) .
C51 H51 0.95 .
C52 H52 0.95 .
C61 C62 1.529(2) .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 H62A 0.99 .
C62 H62B 0.99 .
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
C5 S1 C2 C3 6.78(18) .
C5 S1 C2 C1 -173.78(16) .
C1 C2 C3 C4 -2.2(4) .
S1 C2 C3 C4 177.16(17) .
C1 C2 C3 S2 -179.58(17) .
S1 C2 C3 S2 -0.2(2) .
C5 S2 C3 C2 -6.49(18) .
C5 S2 C3 C4 175.85(16) .
C3 S2 C5 C6 -168.77(18) .
C3 S2 C5 S1 10.81(12) .
C2 S1 C5 C6 168.67(17) .
C2 S1 C5 S2 -10.92(12) .
S2 C5 C6 S3 178.93(11) .
S1 C5 C6 S3 -0.6(2) .
S2 C5 C6 S4 -1.3(3) .
S1 C5 C6 S4 179.19(11) .
C7 S3 C6 C5 -166.15(17) .
C7 S3 C6 S4 14.04(12) .
C9 S4 C6 C5 166.48(18) .
C9 S4 C6 S3 -13.71(12) .
C6 S3 C7 C9 -8.87(17) .
C6 S3 C7 C8 169.36(15) .
C8 C7 C9 C10 1.4(3) .
S3 C7 C9 C10 179.42(15) .
C8 C7 C9 S4 -177.43(15) .
S3 C7 C9 S4 0.6(2) .
C6 S4 C9 C7 7.96(16) .
C6 S4 C9 C10 -170.98(14) .
C11 Ru1 P1 C27 -154.65(8) .
C11 Ru1 P1 C27 25.35(8) 2_665
P2 Ru1 P1 C27 106.95(6) .
P2 Ru1 P1 C27 -73.05(6) 2_665
C11 Ru1 P1 C21 -24.92(9) .
C11 Ru1 P1 C21 155.08(9) 2_665
P2 Ru1 P1 C21 -123.32(7) .
P2 Ru1 P1 C21 56.68(7) 2_665
C11 Ru1 P1 C61 90.33(8) .
C11 Ru1 P1 C61 -89.67(8) 2_665
P2 Ru1 P1 C61 -8.07(6) .
P2 Ru1 P1 C61 171.93(6) 2_665
C27 P1 C21 C22 178.32(14) .
C61 P1 C21 C22 -75.94(16) .
Ru1 P1 C21 C22 42.16(17) .
C27 P1 C21 C26 -3.80(17) .
C61 P1 C21 C26 101.93(16) .
Ru1 P1 C21 C26 -139.97(13) .
C26 C21 C22 C23 -0.4(3) .
P1 C21 C22 C23 177.58(15) .
C21 C22 C23 C24 -0.3(3) .
C22 C23 C24 C25 0.6(3) .
C23 C24 C25 C26 -0.2(3) .
C24 C25 C26 C21 -0.5(3) .
C22 C21 C26 C25 0.8(3) .
P1 C21 C26 C25 -177.07(14) .
C21 P1 C27 C32 -102.80(15) .
C61 P1 C27 C32 153.90(15) .
Ru1 P1 C27 C32 37.22(16) .
C21 P1 C27 C28 74.53(16) .
C61 P1 C27 C28 -28.78(17) .
Ru1 P1 C27 C28 -145.46(13) .
C32 C27 C28 C29 -0.2(3) .
P1 C27 C28 C29 -177.59(15) .
C27 C28 C29 C30 -0.1(3) .
C28 C29 C30 C31 0.5(3) .
C29 C30 C31 C32 -0.5(3) .
C30 C31 C32 C27 0.1(3) .
C28 C27 C32 C31 0.2(3) .
P1 C27 C32 C31 177.67(15) .
C11 Ru1 P2 C41 129.89(8) .
C11 Ru1 P2 C41 -50.11(8) 2_665
P1 Ru1 P2 C41 43.30(7) 2_665
P1 Ru1 P2 C41 -136.70(7) .
C11 Ru1 P2 C62 -112.28(8) .
C11 Ru1 P2 C62 67.72(8) 2_665
P1 Ru1 P2 C62 161.13(6) 2_665
P1 Ru1 P2 C62 -18.87(6) .
C11 Ru1 P2 C47 0.27(9) .
C11 Ru1 P2 C47 -179.73(9) 2_665
P1 Ru1 P2 C47 -86.32(7) 2_665
P1 Ru1 P2 C47 93.68(7) .
C62 P2 C41 C42 -27.44(17) .
C47 P2 C41 C42 -129.14(16) .
Ru1 P2 C41 C42 90.91(15) .
C62 P2 C41 C46 155.02(14) .
C47 P2 C41 C46 53.32(15) .
Ru1 P2 C41 C46 -86.63(14) .
C46 C41 C42 C43 -1.2(3) .
P2 C41 C42 C43 -178.77(15) .
C41 C42 C43 C44 0.6(3) .
C42 C43 C44 C45 0.2(3) .
C43 C44 C45 C46 -0.2(3) .
C44 C45 C46 C41 -0.5(3) .
C42 C41 C46 C45 1.2(3) .
P2 C41 C46 C45 178.84(14) .
C41 P2 C47 C52 -152.56(15) .
C62 P2 C47 C52 100.07(16) .
Ru1 P2 C47 C52 -16.32(18) .
C41 P2 C47 C48 32.06(16) .
C62 P2 C47 C48 -75.32(16) .
Ru1 P2 C47 C48 168.29(12) .
C52 C47 C48 C49 1.5(3) .
P2 C47 C48 C49 177.00(15) .
C47 C48 C49 C50 -0.2(3) .
C48 C49 C50 C51 -1.2(3) .
C49 C50 C51 C52 1.3(3) .
C48 C47 C52 C51 -1.4(3) .
P2 C47 C52 C51 -176.87(15) .
C50 C51 C52 C47 0.0(3) .
C27 P1 C61 C62 -83.99(13) .
C21 P1 C61 C62 171.87(12) .
Ru1 P1 C61 C62 40.72(13) .
P1 C61 C62 P2 -58.02(13) .
C41 P2 C62 C61 174.97(11) .
C47 P2 C62 C61 -81.22(12) .
Ru1 P2 C62 C61 48.87(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.028 0.000 0.500 209 15 ' '
