#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103524.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_7103524
loop_
_publ_author_name
'Motoyama, Keiko'
'Koike, Takashi'
'Akita, Munetaka'
_publ_section_title
;
 Remarkable switching behavior of bimodally stimuli-responsive
 photochromic dithienylethenes with redox-active organometallic
 attachments.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5812
_journal_page_last               5814
_journal_paper_doi               10.1039/b809318k
_journal_year                    2008
_chemical_formula_moiety         'C29 H18 F6 O4 S2 Ru2 '
_chemical_formula_sum            'C29 H18 F6 O4 Ru2 S2'
_chemical_formula_weight         810.71
_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'
_cell_angle_alpha                97.04(2)
_cell_angle_beta                 98.67(2)
_cell_angle_gamma                114.02(2)
_cell_formula_units_Z            2
_cell_length_a                   11.026(6)
_cell_length_b                   11.113(5)
_cell_length_c                   13.278(7)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1438(1)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7214
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.65
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4732
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                4732
_reflns_number_total             5194
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b809318k.txt
_cod_data_source_block           compound/1RuC/1024_
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29 H18 F6 O4 S2 Ru2 '
_cod_database_code               7103524
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru -0.32747(3) -0.89598(3) -0.19503(3) 0.0307(1) Uani 1.00 d . . .
Ru(2) Ru 0.62540(3) -0.47328(3) 0.29311(3) 0.0320(2) Uani 1.00 d . . .
S(1) S -0.0096(1) -0.7429(1) -0.05314(8) 0.0312(2) Uani 1.00 d . . .
S(2) S 0.3306(1) -0.6008(1) 0.12100(8) 0.0372(3) Uani 1.00 d . . .
F(1) F 0.1429(3) -0.7987(4) 0.4573(3) 0.071(1) Uani 1.00 d . . .
F(2) F 0.0541(5) -0.6594(4) 0.4600(3) 0.079(1) Uani 1.00 d . . .
F(3) F -0.0820(4) -1.0048(4) 0.3724(4) 0.076(1) Uani 1.00 d . . .
F(4) F -0.1523(3) -0.8854(5) 0.4643(3) 0.079(1) Uani 1.00 d . . .
F(5) F -0.2657(4) -1.0075(4) 0.2309(3) 0.079(1) Uani 1.00 d . . .
F(6) F -0.2518(4) -0.8165(5) 0.3009(4) 0.083(1) Uani 1.00 d . . .
O(131) O -0.4631(4) -0.7405(4) -0.0952(4) 0.063(1) Uani 1.00 d . . .
O(132) O -0.4913(4) -1.1345(4) -0.1077(4) 0.058(1) Uani 1.00 d . . .
O(231) O 0.6291(5) -0.6281(6) 0.4634(4) 0.085(2) Uani 1.00 d . . .
O(232) O 0.5856(4) -0.2535(5) 0.4211(4) 0.072(1) Uani 1.00 d . . .
C(1) C -0.0687(4) -0.8109(5) 0.2243(3) 0.0322(9) Uani 1.00 d . . .
C(2) C 0.0654(4) -0.7553(5) 0.2932(3) 0.0333(9) Uani 1.00 d . . .
C(3) C 0.0500(4) -0.7728(5) 0.4009(4) 0.040(1) Uani 1.00 d . . .
C(4) C -0.0941(6) -0.8856(7) 0.3863(4) 0.055(2) Uani 1.00 d . . .
C(5) C -0.1741(4) -0.8817(5) 0.2808(4) 0.040(1) Uani 1.00 d . . .
C(111) C 0.0418(4) -0.6983(5) 0.0911(3) 0.0305(8) Uani 1.00 d . . .
C(112) C -0.0850(4) -0.7940(4) 0.1238(3) 0.0287(8) Uani 1.00 d . . .
C(113) C -0.2050(4) -0.8467(4) 0.0417(4) 0.0341(9) Uani 1.00 d . . .
C(114) C -0.1840(4) -0.8298(4) -0.0542(3) 0.0292(8) Uani 1.00 d . . .
C(115) C 0.0632(5) -0.5522(4) 0.1278(4) 0.044(1) Uani 1.00 d . . .
C(121) C -0.324(1) -1.0182(7) -0.3424(6) 0.087(3) Uani 1.00 d . . .
C(122) C -0.1949(6) -0.9251(6) -0.2991(4) 0.053(1) Uani 1.00 d . . .
C(123) C -0.1852(5) -0.7957(6) -0.2968(4) 0.046(1) Uani 1.00 d . . .
C(124) C -0.3159(7) -0.8094(9) -0.3411(6) 0.071(2) Uani 1.00 d . . .
C(125) C -0.4030(7) -0.945(1) -0.3676(5) 0.101(4) Uani 1.00 d . . .
C(131) C -0.4118(5) -0.7974(5) -0.1323(4) 0.043(1) Uani 1.00 d . . .
C(132) C -0.4288(4) -1.0430(5) -0.1412(4) 0.0389(9) Uani 1.00 d . . .
C(211) C 0.1642(4) -0.7228(4) 0.1389(3) 0.0325(8) Uani 1.00 d . . .
C(212) C 0.1814(4) -0.7039(5) 0.2563(3) 0.0349(9) Uani 1.00 d . . .
C(213) C 0.3232(4) -0.6375(5) 0.3095(3) 0.0368(9) Uani 1.00 d . . .
C(214) C 0.4133(4) -0.5817(5) 0.2504(4) 0.0364(9) Uani 1.00 d . . .
C(215) C 0.1462(5) -0.8673(5) 0.0949(4) 0.042(1) Uani 1.00 d . . .
C(221) C 0.6622(5) -0.5057(8) 0.1309(5) 0.063(2) Uani 1.00 d . . .
C(222) C 0.7114(9) -0.3631(9) 0.1708(7) 0.079(2) Uani 1.00 d . . .
C(223) C 0.8196(5) -0.3319(5) 0.2584(5) 0.053(1) Uani 1.00 d . . .
C(224) C 0.8319(5) -0.4476(7) 0.2715(5) 0.054(1) Uani 1.00 d . . .
C(225) C 0.7334(6) -0.5540(6) 0.1907(6) 0.059(2) Uani 1.00 d . . .
C(231) C 0.6245(5) -0.5697(6) 0.3990(5) 0.052(1) Uani 1.00 d . . .
C(232) C 0.5974(5) -0.3400(6) 0.3758(4) 0.046(1) Uani 1.00 d . . .
H(1) H -0.2940 -0.8910 0.0537 0.0407 Uiso 1.00 calc . . .
H(2) H 0.0884 -0.5288 0.2025 0.0442 Uiso 1.00 calc . . .
H(3) H -0.0197 -0.5448 0.1041 0.0442 Uiso 1.00 calc . . .
H(4) H 0.1343 -0.4921 0.0998 0.0442 Uiso 1.00 calc . . .
H(5) H -0.3575 -1.1119 -0.3582 0.0961 Uiso 1.00 calc . . .
H(6) H -0.1200 -0.9448 -0.2782 0.0626 Uiso 1.00 calc . . .
H(7) H -0.1018 -0.7148 -0.2749 0.0561 Uiso 1.00 calc . . .
H(8) H -0.3390 -0.7376 -0.3558 0.0892 Uiso 1.00 calc . . .
H(9) H -0.4958 -0.9894 -0.4028 0.1232 Uiso 1.00 calc . . .
H(10) H 0.3516 -0.6332 0.3820 0.0436 Uiso 1.00 calc . . .
H(11) H 0.0667 -0.9326 0.1114 0.0419 Uiso 1.00 calc . . .
H(12) H 0.2249 -0.8780 0.1255 0.0419 Uiso 1.00 calc . . .
H(13) H 0.1360 -0.8803 0.0207 0.0419 Uiso 1.00 calc . . .
H(14) H 0.5938 -0.5587 0.0700 0.0789 Uiso 1.00 calc . . .
H(15) H 0.6838 -0.3011 0.1375 0.0961 Uiso 1.00 calc . . .
H(16) H 0.8777 -0.2433 0.2981 0.0657 Uiso 1.00 calc . . .
H(17) H 0.8995 -0.4545 0.3215 0.0650 Uiso 1.00 calc . . .
H(18) H 0.7230 -0.6456 0.1798 0.0688 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(114) Ru(1) C(121) 126.4(3) . . . yes
C(114) Ru(1) C(122) 97.6(2) . . . yes
C(114) Ru(1) C(123) 98.1(2) . . . yes
C(114) Ru(1) C(124) 129.2(2) . . . yes
C(114) Ru(1) C(125) 156.8(2) . . . yes
C(114) Ru(1) C(131) 87.1(2) . . . yes
C(114) Ru(1) C(132) 86.9(2) . . . yes
C(121) Ru(1) C(122) 35.2(3) . . . yes
C(121) Ru(1) C(123) 60.0(2) . . . yes
C(121) Ru(1) C(124) 60.6(3) . . . yes
C(121) Ru(1) C(125) 37.4(4) . . . yes
C(121) Ru(1) C(131) 146.2(3) . . . yes
C(121) Ru(1) C(132) 95.7(2) . . . yes
C(122) Ru(1) C(123) 36.0(2) . . . yes
C(122) Ru(1) C(124) 60.1(3) . . . yes
C(122) Ru(1) C(125) 60.2(3) . . . yes
C(122) Ru(1) C(131) 153.2(2) . . . yes
C(122) Ru(1) C(132) 117.1(2) . . . yes
C(123) Ru(1) C(124) 36.3(2) . . . yes
C(123) Ru(1) C(125) 60.3(2) . . . yes
C(123) Ru(1) C(131) 117.2(2) . . . yes
C(123) Ru(1) C(132) 153.0(2) . . . yes
C(124) Ru(1) C(125) 35.7(3) . . . yes
C(124) Ru(1) C(131) 96.6(3) . . . yes
C(124) Ru(1) C(132) 143.5(2) . . . yes
C(125) Ru(1) C(131) 109.6(4) . . . yes
C(125) Ru(1) C(132) 108.6(3) . . . yes
C(131) Ru(1) C(132) 89.4(2) . . . yes
C(214) Ru(2) C(221) 96.1(2) . . . yes
C(214) Ru(2) C(222) 112.3(3) . . . yes
C(214) Ru(2) C(223) 149.5(2) . . . yes
C(214) Ru(2) C(224) 149.5(2) . . . yes
C(214) Ru(2) C(225) 112.9(2) . . . yes
C(214) Ru(2) C(231) 88.2(2) . . . yes
C(214) Ru(2) C(232) 87.1(2) . . . yes
C(221) Ru(2) C(222) 37.4(3) . . . yes
C(221) Ru(2) C(223) 60.8(2) . . . yes
C(221) Ru(2) C(224) 59.9(2) . . . yes
C(221) Ru(2) C(225) 34.4(3) . . . yes
C(221) Ru(2) C(231) 131.1(3) . . . yes
C(221) Ru(2) C(232) 135.3(3) . . . yes
C(222) Ru(2) C(223) 37.2(3) . . . yes
C(222) Ru(2) C(224) 61.2(3) . . . yes
C(222) Ru(2) C(225) 60.5(3) . . . yes
C(222) Ru(2) C(231) 155.4(3) . . . yes
C(222) Ru(2) C(232) 100.6(3) . . . yes
C(223) Ru(2) C(224) 35.7(3) . . . yes
C(223) Ru(2) C(225) 60.1(2) . . . yes
C(223) Ru(2) C(231) 121.8(2) . . . yes
C(223) Ru(2) C(232) 95.9(2) . . . yes
C(224) Ru(2) C(225) 36.8(2) . . . yes
C(224) Ru(2) C(231) 94.2(3) . . . yes
C(224) Ru(2) C(232) 123.0(2) . . . yes
C(225) Ru(2) C(231) 99.9(3) . . . yes
C(225) Ru(2) C(232) 156.1(2) . . . yes
C(231) Ru(2) C(232) 93.5(3) . . . yes
C(111) S(1) C(114) 93.5(2) . . . yes
C(211) S(2) C(214) 93.0(2) . . . yes
C(2) C(1) C(5) 109.8(4) . . . yes
C(2) C(1) C(112) 121.4(4) . . . yes
C(5) C(1) C(112) 128.8(4) . . . yes
C(1) C(2) C(3) 109.2(4) . . . yes
C(1) C(2) C(212) 121.5(4) . . . yes
C(3) C(2) C(212) 129.2(4) . . . yes
F(1) C(3) F(2) 104.6(4) . . . yes
F(1) C(3) C(2) 116.5(5) . . . yes
F(1) C(3) C(4) 111.9(5) . . . yes
F(2) C(3) C(2) 111.9(5) . . . yes
F(2) C(3) C(4) 107.2(5) . . . yes
C(2) C(3) C(4) 104.6(3) . . . yes
F(3) C(4) F(4) 106.1(6) . . . yes
F(3) C(4) C(3) 106.3(5) . . . yes
F(3) C(4) C(5) 106.7(4) . . . yes
F(4) C(4) C(3) 116.2(4) . . . yes
F(4) C(4) C(5) 115.7(5) . . . yes
C(3) C(4) C(5) 105.1(5) . . . yes
F(5) C(5) F(6) 104.2(4) . . . yes
F(5) C(5) C(1) 115.2(4) . . . yes
F(5) C(5) C(4) 110.5(5) . . . yes
F(6) C(5) C(1) 113.3(5) . . . yes
F(6) C(5) C(4) 108.3(5) . . . yes
C(1) C(5) C(4) 105.2(4) . . . yes
S(1) C(111) C(112) 102.8(2) . . . yes
S(1) C(111) C(115) 108.9(4) . . . yes
S(1) C(111) C(211) 115.1(3) . . . yes
C(112) C(111) C(115) 108.5(4) . . . yes
C(112) C(111) C(211) 108.4(4) . . . yes
C(115) C(111) C(211) 112.5(3) . . . yes
C(1) C(112) C(111) 117.0(3) . . . yes
C(1) C(112) C(113) 130.5(4) . . . yes
C(111) C(112) C(113) 112.4(4) . . . yes
C(112) C(113) C(114) 115.9(4) . . . yes
Ru(1) C(114) S(1) 119.5(2) . . . yes
Ru(1) C(114) C(113) 128.5(3) . . . yes
S(1) C(114) C(113) 112.0(3) . . . yes
Ru(1) C(121) C(122) 72.0(4) . . . yes
Ru(1) C(121) C(125) 70.6(5) . . . yes
C(122) C(121) C(125) 106.8(7) . . . yes
Ru(1) C(122) C(121) 72.8(5) . . . yes
Ru(1) C(122) C(123) 72.7(4) . . . yes
C(121) C(122) C(123) 110.2(7) . . . yes
Ru(1) C(123) C(122) 71.3(4) . . . yes
Ru(1) C(123) C(124) 72.0(4) . . . yes
C(122) C(123) C(124) 107.2(5) . . . yes
Ru(1) C(124) C(123) 71.6(4) . . . yes
Ru(1) C(124) C(125) 70.9(5) . . . yes
C(123) C(124) C(125) 107.9(9) . . . yes
Ru(1) C(125) C(121) 72.0(4) . . . yes
Ru(1) C(125) C(124) 73.4(4) . . . yes
C(121) C(125) C(124) 107.9(7) . . . yes
Ru(1) C(131) O(131) 179.1(4) . . . yes
Ru(1) C(132) O(132) 179.7(5) . . . yes
S(2) C(211) C(111) 114.2(3) . . . yes
S(2) C(211) C(212) 103.9(2) . . . yes
S(2) C(211) C(215) 107.8(3) . . . yes
C(111) C(211) C(212) 109.8(4) . . . yes
C(111) C(211) C(215) 112.0(3) . . . yes
C(212) C(211) C(215) 108.7(4) . . . yes
C(2) C(212) C(211) 116.8(3) . . . yes
C(2) C(212) C(213) 131.3(4) . . . yes
C(211) C(212) C(213) 111.8(4) . . . yes
C(212) C(213) C(214) 116.0(4) . . . yes
Ru(2) C(214) S(2) 118.5(2) . . . yes
Ru(2) C(214) C(213) 129.7(3) . . . yes
S(2) C(214) C(213) 111.7(3) . . . yes
Ru(2) C(221) C(222) 70.6(5) . . . yes
Ru(2) C(221) C(225) 72.8(4) . . . yes
C(222) C(221) C(225) 109.3(6) . . . yes
Ru(2) C(222) C(221) 72.0(4) . . . yes
Ru(2) C(222) C(223) 71.0(5) . . . yes
C(221) C(222) C(223) 104.8(8) . . . yes
Ru(2) C(223) C(222) 71.8(4) . . . yes
Ru(2) C(223) C(224) 72.4(3) . . . yes
C(222) C(223) C(224) 109.2(5) . . . yes
Ru(2) C(224) C(223) 71.8(4) . . . yes
Ru(2) C(224) C(225) 72.4(4) . . . yes
C(223) C(224) C(225) 107.5(5) . . . yes
Ru(2) C(225) C(221) 72.8(4) . . . yes
Ru(2) C(225) C(224) 70.8(4) . . . yes
C(221) C(225) C(224) 109.3(6) . . . yes
Ru(2) C(231) O(231) 177.2(6) . . . yes
Ru(2) C(232) O(232) 174.8(5) . . . yes
C(112) C(113) H(1) 122.38 . . . yes
C(114) C(113) H(1) 121.76 . . . yes
C(111) C(115) H(2) 109.47 . . . yes
C(111) C(115) H(3) 109.47 . . . yes
C(111) C(115) H(4) 109.47 . . . yes
H(2) C(115) H(3) 109.46 . . . yes
H(2) C(115) H(4) 109.47 . . . yes
H(3) C(115) H(4) 109.48 . . . yes
Ru(1) C(121) H(5) 125.77 . . . yes
C(122) C(121) H(5) 127.92 . . . yes
C(125) C(121) H(5) 125.15 . . . yes
Ru(1) C(122) H(6) 124.93 . . . yes
C(121) C(122) H(6) 125.15 . . . yes
C(123) C(122) H(6) 124.45 . . . yes
Ru(1) C(123) H(7) 126.41 . . . yes
C(122) C(123) H(7) 124.60 . . . yes
C(124) C(123) H(7) 127.99 . . . yes
Ru(1) C(124) H(8) 126.98 . . . yes
C(123) C(124) H(8) 126.17 . . . yes
C(125) C(124) H(8) 125.76 . . . yes
Ru(1) C(125) H(9) 125.02 . . . yes
C(121) C(125) H(9) 121.87 . . . yes
C(124) C(125) H(9) 129.93 . . . yes
C(212) C(213) H(10) 121.88 . . . yes
C(214) C(213) H(10) 122.07 . . . yes
C(211) C(215) H(11) 109.47 . . . yes
C(211) C(215) H(12) 109.47 . . . yes
C(211) C(215) H(13) 109.47 . . . yes
H(11) C(215) H(12) 109.48 . . . yes
H(11) C(215) H(13) 109.47 . . . yes
H(12) C(215) H(13) 109.47 . . . yes
Ru(2) C(221) H(14) 125.32 . . . yes
C(222) C(221) H(14) 127.17 . . . yes
C(225) C(221) H(14) 123.50 . . . yes
Ru(2) C(222) H(15) 127.70 . . . yes
C(221) C(222) H(15) 126.09 . . . yes
C(223) C(222) H(15) 128.60 . . . yes
Ru(2) C(223) H(16) 125.28 . . . yes
C(222) C(223) H(16) 124.80 . . . yes
C(224) C(223) H(16) 125.87 . . . yes
Ru(2) C(224) H(17) 125.62 . . . yes
C(223) C(224) H(17) 126.64 . . . yes
C(225) C(224) H(17) 125.62 . . . yes
Ru(2) C(225) H(18) 124.55 . . . yes
C(221) C(225) H(18) 126.07 . . . yes
C(224) C(225) H(18) 124.61 . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) C(114) 2.089(4) . . yes
Ru(1) C(121) 2.254(8) . . yes
Ru(1) C(122) 2.244(7) . . yes
Ru(1) C(123) 2.261(6) . . yes
Ru(1) C(124) 2.267(8) . . yes
Ru(1) C(125) 2.234(6) . . yes
Ru(1) C(131) 1.897(6) . . yes
Ru(1) C(132) 1.863(5) . . yes
Ru(2) C(214) 2.093(4) . . yes
Ru(2) C(221) 2.265(6) . . yes
Ru(2) C(222) 2.246(10) . . yes
Ru(2) C(223) 2.237(5) . . yes
Ru(2) C(224) 2.244(6) . . yes
Ru(2) C(225) 2.265(8) . . yes
Ru(2) C(231) 1.868(7) . . yes
Ru(2) C(232) 1.890(6) . . yes
S(1) C(111) 1.856(4) . . yes
S(1) C(114) 1.763(4) . . yes
S(2) C(211) 1.856(4) . . yes
S(2) C(214) 1.764(5) . . yes
F(1) C(3) 1.325(7) . . yes
F(2) C(3) 1.381(7) . . yes
F(3) C(4) 1.378(9) . . yes
F(4) C(4) 1.298(8) . . yes
F(5) C(5) 1.355(5) . . yes
F(6) C(5) 1.362(8) . . yes
O(131) C(131) 1.122(8) . . yes
O(132) C(132) 1.157(6) . . yes
O(231) C(231) 1.143(10) . . yes
O(232) C(232) 1.133(9) . . yes
C(1) C(2) 1.454(6) . . yes
C(1) C(5) 1.482(7) . . yes
C(1) C(112) 1.366(6) . . yes
C(2) C(3) 1.492(7) . . yes
C(2) C(212) 1.366(6) . . yes
C(3) C(4) 1.536(7) . . yes
C(4) C(5) 1.554(8) . . yes
C(111) C(112) 1.536(6) . . yes
C(111) C(115) 1.546(7) . . yes
C(111) C(211) 1.543(7) . . yes
C(112) C(113) 1.435(5) . . yes
C(113) C(114) 1.350(6) . . yes
C(121) C(122) 1.358(9) . . yes
C(121) C(125) 1.44(2) . . yes
C(122) C(123) 1.394(10) . . yes
C(123) C(124) 1.41(1) . . yes
C(124) C(125) 1.38(1) . . yes
C(211) C(212) 1.520(6) . . yes
C(211) C(215) 1.561(7) . . yes
C(212) C(213) 1.445(5) . . yes
C(213) C(214) 1.357(7) . . yes
C(221) C(222) 1.45(1) . . yes
C(221) C(225) 1.34(1) . . yes
C(222) C(223) 1.43(1) . . yes
C(223) C(224) 1.38(1) . . yes
C(224) C(225) 1.423(7) . . yes
C(113) H(1) 0.951 . . yes
C(115) H(2) 0.960 . . yes
C(115) H(3) 0.960 . . yes
C(115) H(4) 0.960 . . yes
C(121) H(5) 0.937 . . yes
C(122) H(6) 0.949 . . yes
C(123) H(7) 0.959 . . yes
C(124) H(8) 0.963 . . yes
C(125) H(9) 0.948 . . yes
C(213) H(10) 0.955 . . yes
C(215) H(11) 0.960 . . yes
C(215) H(12) 0.960 . . yes
C(215) H(13) 0.960 . . yes
C(221) H(14) 0.952 . . yes
C(222) H(15) 0.983 . . yes
C(223) H(16) 0.957 . . yes
C(224) H(17) 0.955 . . yes
C(225) H(18) 0.967 . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(2) O(131) 3.550(5) . 2_545 ?
F(1) O(232) 2.967(6) . 2_646 ?
F(1) C(232) 3.024(5) . 2_646 ?
F(1) F(3) 3.288(7) . 2_536 ?
F(2) C(231) 3.470(6) . 2_646 ?
F(2) C(224) 3.477(7) . 2_646 ?
F(2) O(231) 3.535(6) . 2_646 ?
F(3) C(223) 3.410(7) . 1_445 ?
F(3) F(3) 3.561(9) . 2_536 ?
F(4) C(122) 3.302(7) . 1_556 ?
F(4) C(123) 3.325(7) . 1_556 ?
F(4) C(121) 3.533(9) . 1_556 ?
F(4) C(124) 3.571(10) . 1_556 ?
F(5) O(131) 3.218(5) . 2_435 ?
F(5) C(131) 3.269(5) . 2_435 ?
F(6) O(132) 3.335(6) . 2_435 ?
F(6) C(132) 3.436(6) . 2_435 ?
F(6) C(225) 3.471(9) . 1_455 ?
F(6) O(231) 3.570(9) . 1_455 ?
O(131) O(132) 3.193(7) . 2_435 ?
O(131) C(221) 3.409(8) . 1_455 ?
O(131) C(222) 3.44(1) . 2_545 ?
O(132) C(225) 3.314(6) . 2_535 ?
O(132) C(113) 3.519(7) . 2_435 ?
O(132) C(131) 3.581(8) . 2_435 ?
O(231) O(232) 2.957(8) . 2_646 ?
O(231) C(232) 3.463(8) . 2_646 ?
O(232) C(124) 3.37(1) . 2_545 ?
O(232) C(121) 3.553(9) . 1_666 ?
C(114) C(215) 3.543(8) . 2_535 ?
