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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306519.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_4306519
loop_
_publ_author_name
'Fabrice Pointillart'
'Yann Le Gal'
'Stéphane Golhen'
'Olivier Cador'
'Lahcène Ouahab'
_publ_section_title
;
First Paramagnetic 4d Transition-Metal Complex with a Redox-Active
Tetrathiafulvalene Derivative, [Ru(salen)(PPh3)(TTF-CH=CH-Py)]BF4
[salen2-=N,N'-Ethan-1,2-diylbis(salicylidenamine), 
PPh3= Triphenylphosphine, TTF-CH=CH-Py =
4-(2-Tetrathiafulvalenylethenyl)pyridine]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9730
_journal_page_last               9732
_journal_paper_doi               10.1021/ic801340k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C47 H38 N3 O2 P Ru S4, B F4 '
_chemical_formula_sum            'C47 H38 B F4 N3 O2 P Ru S4'
_chemical_formula_weight         1023.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                97.028(4)
_cell_angle_beta                 100.201(3)
_cell_angle_gamma                105.040(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2822(7)
_cell_length_b                   14.7823(6)
_cell_length_c                   19.4265(15)
_cell_measurement_reflns_used    44338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     2493.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19008
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+0.5360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                4283
_reflns_number_total             9847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801340k_si_002.cif
_cod_data_source_block           squeeze
_cod_database_code               4306519
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80533(7) 0.36677(4) 0.20828(3) 0.0581(2) Uani 1 1 d . . .
P1 P 0.6804(2) 0.21062(11) 0.14415(10) 0.0611(5) Uani 1 1 d . . .
S1 S 1.1197(4) 1.06137(17) 0.68476(15) 0.1283(10) Uani 1 1 d . . .
S2 S 1.3350(3) 1.23352(16) 0.66194(15) 0.1224(10) Uani 1 1 d . . .
S3 S 1.1616(3) 0.94265(14) 0.54189(12) 0.1052(8) Uani 1 1 d . . .
S4 S 1.3785(3) 1.11478(14) 0.51939(14) 0.1128(9) Uani 1 1 d . . .
O1 O 0.8914(5) 0.3191(3) 0.2940(2) 0.0681(12) Uani 1 1 d . . .
O2 O 0.6104(5) 0.3730(3) 0.2373(3) 0.0704(13) Uani 1 1 d . . .
N1 N 0.9924(7) 0.3680(3) 0.1695(3) 0.0609(14) Uani 1 1 d . . .
N2 N 0.7588(7) 0.4310(4) 0.1273(3) 0.0675(16) Uani 1 1 d . . .
N3 N 0.9071(6) 0.5030(3) 0.2769(3) 0.0598(14) Uani 1 1 d . . .
C42 C 0.8107(7) 0.1437(4) 0.1204(4) 0.0603(17) Uani 1 1 d . . .
C35 C 0.4451(9) 0.2606(5) 0.0669(4) 0.071(2) Uani 1 1 d . . .
H35 H 0.4455 0.2931 0.1111 0.086 Uiso 1 1 calc R . .
C36 C 0.5651(8) 0.1310(4) 0.1905(4) 0.0660(19) Uani 1 1 d . . .
C10 C 1.0663(9) 0.6638(4) 0.3092(4) 0.071(2) Uani 1 1 d . . .
H10 H 1.1354 0.7137 0.2969 0.085 Uiso 1 1 calc R . .
C47 C 0.8431(9) 0.0772(5) 0.1588(4) 0.076(2) Uani 1 1 d . . .
H47 H 0.7921 0.0614 0.1947 0.091 Uiso 1 1 calc R . .
C30 C 0.5479(8) 0.2081(4) 0.0613(4) 0.0669(19) Uani 1 1 d . . .
C13 C 0.9277(9) 0.5971(5) 0.3894(4) 0.078(2) Uani 1 1 d . . .
H13 H 0.8986 0.6010 0.4328 0.093 Uiso 1 1 calc R . .
C6 C 1.2261(10) 0.9361(5) 0.4648(4) 0.084(2) Uani 1 1 d . . .
C41 C 0.5994(9) 0.1400(6) 0.2630(5) 0.086(2) Uani 1 1 d . . .
H41 H 0.6710 0.1945 0.2903 0.103 Uiso 1 1 calc R . .
C20 C 1.0027(9) 0.2776(5) 0.2988(4) 0.070(2) Uani 1 1 d . . .
C11 C 1.0040(8) 0.5793(4) 0.2627(4) 0.0666(18) Uani 1 1 d . . .
H11 H 1.0305 0.5747 0.2187 0.080 Uiso 1 1 calc R . .
C15 C 1.1018(9) 0.2807(5) 0.2521(5) 0.077(2) Uani 1 1 d . . .
C29 C 1.0094(8) 0.4205(5) 0.1099(4) 0.077(2) Uani 1 1 d . . .
H290 H 1.0567 0.3898 0.0770 0.092 Uiso 1 1 calc R . .
H291 H 1.0738 0.4852 0.1277 0.092 Uiso 1 1 calc R . .
C14 C 1.0956(9) 0.3293(5) 0.1929(4) 0.075(2) Uani 1 1 d . . .
H14 H 1.1747 0.3333 0.1689 0.090 Uiso 1 1 calc R . .
C8 C 1.0842(9) 0.7666(5) 0.4249(4) 0.075(2) Uani 1 1 d . . .
H8 H 1.0526 0.7679 0.4678 0.090 Uiso 1 1 calc R . .
C26 C 0.5684(9) 0.4939(5) 0.1707(5) 0.080(2) Uani 1 1 d . . .
C4 C 1.2579(10) 1.0643(5) 0.5736(4) 0.086(2) Uani 1 1 d . . .
C7 C 1.1741(10) 0.8448(5) 0.4146(4) 0.090(3) Uani 1 1 d . . .
H7 H 1.2083 0.8431 0.3723 0.108 Uiso 1 1 calc R . .
C3 C 1.2403(10) 1.1119(5) 0.6318(4) 0.089(3) Uani 1 1 d . . .
C28 C 0.8523(10) 0.4212(5) 0.0726(4) 0.082(2) Uani 1 1 d . . .
H281 H 0.8608 0.4740 0.0469 0.098 Uiso 1 1 calc R . .
H280 H 0.8032 0.3625 0.0387 0.098 Uiso 1 1 calc R . .
C9 C 1.0278(8) 0.6752(4) 0.3735(4) 0.0645(18) Uani 1 1 d . . .
C25 C 0.4829(10) 0.5607(5) 0.1600(5) 0.095(3) Uani 1 1 d . . .
H25 H 0.4877 0.5911 0.1209 0.114 Uiso 1 1 calc R . .
C22 C 0.4610(9) 0.4665(6) 0.2730(5) 0.093(3) Uani 1 1 d . . .
H22 H 0.4510 0.4356 0.3116 0.112 Uiso 1 1 calc R . .
C43 C 0.8887(9) 0.1664(5) 0.0681(4) 0.075(2) Uani 1 1 d . . .
H43 H 0.8698 0.2124 0.0420 0.090 Uiso 1 1 calc R . .
C27 C 0.6663(10) 0.4836(5) 0.1207(4) 0.080(2) Uani 1 1 d . . .
H27 H 0.6622 0.5161 0.0827 0.096 Uiso 1 1 calc R . .
C12 C 0.8712(8) 0.5129(5) 0.3402(4) 0.073(2) Uani 1 1 d . . .
H12 H 0.8051 0.4611 0.3521 0.088 Uiso 1 1 calc R . .
C24 C 0.3961(11) 0.5809(6) 0.2048(7) 0.106(3) Uani 1 1 d . . .
H24 H 0.3426 0.6252 0.1970 0.127 Uiso 1 1 calc R . .
C31 C 0.5434(10) 0.1585(6) -0.0044(5) 0.098(3) Uani 1 1 d . . .
H31 H 0.6091 0.1211 -0.0087 0.117 Uiso 1 1 calc R . .
C44 C 0.9947(9) 0.1206(6) 0.0545(4) 0.084(2) Uani 1 1 d . . .
H44 H 1.0463 0.1360 0.0187 0.101 Uiso 1 1 calc R . .
C46 C 0.9528(11) 0.0330(6) 0.1441(5) 0.101(3) Uani 1 1 d . . .
H46 H 0.9758 -0.0115 0.1708 0.121 Uiso 1 1 calc R . .
C34 C 0.3433(9) 0.2650(5) 0.0083(5) 0.086(2) Uani 1 1 d . . .
H34 H 0.2743 0.2999 0.0130 0.104 Uiso 1 1 calc R . .
C21 C 0.5502(8) 0.4430(5) 0.2270(4) 0.073(2) Uani 1 1 d . . .
C37 C 0.4498(9) 0.0523(5) 0.1520(5) 0.084(2) Uani 1 1 d . . .
H37 H 0.4211 0.0476 0.1031 0.101 Uiso 1 1 calc R . .
C38 C 0.3766(11) -0.0187(6) 0.1833(6) 0.112(3) Uani 1 1 d . . .
H38 H 0.3003 -0.0711 0.1559 0.134 Uiso 1 1 calc R . .
C16 C 1.2206(10) 0.2374(7) 0.2665(6) 0.106(3) Uani 1 1 d . . .
H16 H 1.2927 0.2431 0.2384 0.127 Uiso 1 1 calc R . .
C23 C 0.3871(10) 0.5355(6) 0.2621(7) 0.109(3) Uani 1 1 d . . .
H23 H 0.3303 0.5513 0.2942 0.131 Uiso 1 1 calc R . .
C45 C 1.0260(10) 0.0545(6) 0.0912(5) 0.094(3) Uani 1 1 d . . .
H45 H 1.0970 0.0237 0.0805 0.112 Uiso 1 1 calc R . .
C2 C 1.2380(14) 1.2427(8) 0.7279(5) 0.123(4) Uani 1 1 d . . .
H2 H 1.2536 1.3013 0.7562 0.148 Uiso 1 1 calc R . .
C40 C 0.5283(11) 0.0686(7) 0.2961(5) 0.110(3) Uani 1 1 d . . .
H40 H 0.5547 0.0744 0.3452 0.131 Uiso 1 1 calc R . .
C19 C 1.0196(11) 0.2314(6) 0.3557(5) 0.096(3) Uani 1 1 d . . .
H19 H 0.9554 0.2308 0.3874 0.116 Uiso 1 1 calc R . .
C32 C 0.4406(12) 0.1643(7) -0.0645(5) 0.125(4) Uani 1 1 d . . .
H32 H 0.4393 0.1317 -0.1088 0.150 Uiso 1 1 calc R . .
C39 C 0.4173(11) -0.0118(6) 0.2557(7) 0.114(3) Uani 1 1 d . . .
H39 H 0.3709 -0.0605 0.2777 0.137 Uiso 1 1 calc R . .
C33 C 0.3419(11) 0.2177(7) -0.0583(5) 0.111(3) Uani 1 1 d . . .
H33 H 0.2745 0.2224 -0.0984 0.133 Uiso 1 1 calc R . .
C5 C 1.3225(12) 1.0144(6) 0.4555(5) 0.120(4) Uani 1 1 d . . .
H5 H 1.3600 1.0150 0.4142 0.144 Uiso 1 1 calc R . .
C17 C 1.2312(13) 0.1871(8) 0.3213(8) 0.130(4) Uani 1 1 d . . .
H17 H 1.3049 0.1548 0.3277 0.156 Uiso 1 1 calc R . .
C18 C 1.1344(13) 0.1848(7) 0.3658(7) 0.123(4) Uani 1 1 d . . .
H18 H 1.1435 0.1520 0.4036 0.148 Uiso 1 1 calc R . .
C1 C 1.1434(14) 1.1682(7) 0.7379(5) 0.124(4) Uani 1 1 d . . .
H1 H 1.0885 1.1718 0.7733 0.149 Uiso 1 1 calc R . .
B B 1.0522(16) 0.7144(8) 0.1138(7) 0.094(3) Uani 1 1 d . . .
F1 F 0.9135(8) 0.6703(5) 0.1291(4) 0.167(3) Uani 1 1 d . A .
F2A F 1.0436(14) 0.8068(6) 0.1155(14) 0.145(7) Uani 0.60(3) 1 d P A 1
F3A F 1.148(2) 0.691(3) 0.1527(18) 0.217(14) Uani 0.60(3) 1 d P A 1
F4A F 1.004(4) 0.6683(13) 0.0455(9) 0.214(12) Uani 0.60(3) 1 d P A 1
F2B F 1.079(3) 0.773(3) 0.0696(16) 0.185(13) Uani 0.40(3) 1 d P A 2
F3B F 1.155(3) 0.7476(18) 0.1750(14) 0.160(15) Uani 0.40(3) 1 d P A 2
F4B F 1.122(5) 0.661(3) 0.086(2) 0.33(3) Uani 0.40(3) 1 d P A 2
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N2 Ru1 O1 169.3(2) . . ?
N2 Ru1 O2 91.0(2) . . ?
O1 Ru1 O2 96.3(2) . . ?
N2 Ru1 N1 82.1(3) . . ?
O1 Ru1 N1 90.6(2) . . ?
O2 Ru1 N1 173.1(2) . . ?
N2 Ru1 N3 90.0(2) . . ?
O1 Ru1 N3 82.69(19) . . ?
O2 Ru1 N3 85.61(19) . . ?
N1 Ru1 N3 94.5(2) . . ?
N2 Ru1 P1 95.17(15) . . ?
O1 Ru1 P1 92.74(13) . . ?
O2 Ru1 P1 89.81(13) . . ?
N1 Ru1 P1 90.63(14) . . ?
N3 Ru1 P1 173.13(16) . . ?
C36 P1 C42 101.9(3) . . ?
C36 P1 C30 104.1(3) . . ?
C42 P1 C30 106.7(3) . . ?
C36 P1 Ru1 115.7(2) . . ?
C42 P1 Ru1 114.1(2) . . ?
C30 P1 Ru1 113.1(2) . . ?
C1 S1 C3 93.8(5) . . ?
C2 S2 C3 93.7(5) . . ?
C6 S3 C4 95.9(4) . . ?
C5 S4 C4 94.2(4) . . ?
C20 O1 Ru1 125.5(5) . . ?
C21 O2 Ru1 122.4(5) . . ?
C14 N1 C29 119.4(7) . . ?
C14 N1 Ru1 125.6(5) . . ?
C29 N1 Ru1 115.1(5) . . ?
C27 N2 C28 119.9(7) . . ?
C27 N2 Ru1 126.4(6) . . ?
C28 N2 Ru1 113.6(5) . . ?
C12 N3 C11 116.2(5) . . ?
C12 N3 Ru1 117.1(4) . . ?
C11 N3 Ru1 126.7(4) . . ?
C47 C42 C43 118.8(7) . . ?
C47 C42 P1 120.7(6) . . ?
C43 C42 P1 120.2(6) . . ?
C34 C35 C30 120.7(7) . . ?
C41 C36 C37 118.1(7) . . ?
C41 C36 P1 121.8(5) . . ?
C37 C36 P1 119.7(6) . . ?
C9 C10 C11 120.4(6) . . ?
C42 C47 C46 120.0(8) . . ?
C31 C30 C35 118.9(7) . . ?
C31 C30 P1 125.2(6) . . ?
C35 C30 P1 115.9(6) . . ?
C12 C13 C9 119.8(6) . . ?
C5 C6 C7 124.8(8) . . ?
C5 C6 S3 116.4(6) . . ?
C7 C6 S3 118.8(6) . . ?
C36 C41 C40 120.5(8) . . ?
O1 C20 C19 115.3(8) . . ?
O1 C20 C15 124.5(7) . . ?
C19 C20 C15 120.1(8) . . ?
N3 C11 C10 123.8(6) . . ?
C20 C15 C16 118.0(9) . . ?
C20 C15 C14 124.0(8) . . ?
C16 C15 C14 117.9(9) . . ?
N1 C29 C28 108.3(6) . . ?
N1 C14 C15 126.7(8) . . ?
C7 C8 C9 125.1(7) . . ?
C21 C26 C25 118.1(9) . . ?
C21 C26 C27 125.7(7) . . ?
C25 C26 C27 116.1(9) . . ?
C3 C4 S4 123.8(6) . . ?
C3 C4 S3 123.1(7) . . ?
S4 C4 S3 113.1(4) . . ?
C8 C7 C6 124.9(8) . . ?
C4 C3 S1 123.4(7) . . ?
C4 C3 S2 122.5(7) . . ?
S1 C3 S2 114.1(5) . . ?
N2 C28 C29 108.7(6) . . ?
C10 C9 C13 116.8(6) . . ?
C10 C9 C8 123.2(6) . . ?
C13 C9 C8 120.0(6) . . ?
C24 C25 C26 121.9(10) . . ?
C23 C22 C21 120.8(10) . . ?
C44 C43 C42 119.6(7) . . ?
N2 C27 C26 122.7(7) . . ?
N3 C12 C13 123.0(6) . . ?
C25 C24 C23 119.3(9) . . ?
C30 C31 C32 120.2(8) . . ?
C45 C44 C43 122.0(8) . . ?
C45 C46 C47 120.5(8) . . ?
C35 C34 C33 120.5(8) . . ?
O2 C21 C22 118.4(8) . . ?
O2 C21 C26 123.3(7) . . ?
C22 C21 C26 118.3(8) . . ?
C38 C37 C36 122.5(9) . . ?
C39 C38 C37 119.1(9) . . ?
C17 C16 C15 121.2(10) . . ?
C24 C23 C22 121.2(10) . . ?
C44 C45 C46 119.1(8) . . ?
C1 C2 S2 119.3(8) . . ?
C41 C40 C39 120.0(10) . . ?
C20 C19 C18 120.0(10) . . ?
C33 C32 C31 120.2(9) . . ?
C38 C39 C40 119.6(9) . . ?
C32 C33 C34 119.4(9) . . ?
C6 C5 S4 120.1(7) . . ?
C16 C17 C18 119.8(11) . . ?
C17 C18 C19 120.7(11) . . ?
C2 C1 S1 118.7(9) . . ?
F3A B F4B 62.2(19) . . ?
F3A B F2B 126(2) . . ?
F4B B F2B 92(3) . . ?
F3A B F3B 39.6(18) . . ?
F4B B F3B 97(2) . . ?
F2B B F3B 109.8(19) . . ?
F3A B F4A 118(2) . . ?
F4B B F4A 57.6(17) . . ?
F2B B F4A 68.5(18) . . ?
F3B B F4A 153(2) . . ?
F3A B F2A 125(2) . . ?
F4B B F2A 138(3) . . ?
F2B B F2A 48.9(14) . . ?
F3B B F2A 86.5(15) . . ?
F4A B F2A 108.1(16) . . ?
F3A B F1 106.0(14) . . ?
F4B B F1 117(3) . . ?
F2B B F1 128.3(19) . . ?
F3B B F1 108.2(16) . . ?
F4A B F1 91.0(14) . . ?
F2A B F1 101.1(12) . . ?
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
Ru1 N2 1.976(6) . ?
Ru1 O1 2.004(5) . ?
Ru1 O2 2.009(5) . ?
Ru1 N1 2.009(6) . ?
Ru1 N3 2.152(5) . ?
Ru1 P1 2.3706(16) . ?
P1 C36 1.813(7) . ?
P1 C42 1.833(7) . ?
P1 C30 1.834(7) . ?
S1 C1 1.717(9) . ?
S1 C3 1.741(10) . ?
S2 C2 1.703(12) . ?
S2 C3 1.758(8) . ?
S3 C6 1.710(8) . ?
S3 C4 1.764(7) . ?
S4 C5 1.713(8) . ?
S4 C4 1.760(9) . ?
O1 C20 1.327(8) . ?
O2 C21 1.316(9) . ?
N1 C14 1.283(9) . ?
N1 C29 1.480(8) . ?
N2 C27 1.300(9) . ?
N2 C28 1.502(9) . ?
N3 C12 1.331(8) . ?
N3 C11 1.341(7) . ?
C42 C47 1.366(9) . ?
C42 C43 1.374(9) . ?
C35 C34 1.365(10) . ?
C35 C30 1.387(9) . ?
C36 C41 1.371(10) . ?
C36 C37 1.384(9) . ?
C10 C9 1.362(9) . ?
C10 C11 1.370(8) . ?
C47 C46 1.395(11) . ?
C30 C31 1.380(10) . ?
C13 C12 1.389(8) . ?
C13 C9 1.387(9) . ?
C6 C5 1.320(10) . ?
C6 C7 1.476(9) . ?
C41 C40 1.383(11) . ?
C20 C19 1.375(10) . ?
C20 C15 1.399(10) . ?
C15 C16 1.416(11) . ?
C15 C14 1.429(11) . ?
C29 C28 1.512(10) . ?
C8 C7 1.300(9) . ?
C8 C9 1.488(8) . ?
C26 C21 1.411(11) . ?
C26 C25 1.431(11) . ?
C26 C27 1.463(11) . ?
C4 C3 1.315(10) . ?
C25 C24 1.343(12) . ?
C22 C23 1.385(11) . ?
C22 C21 1.394(10) . ?
C43 C44 1.375(10) . ?
C24 C23 1.373(13) . ?
C31 C32 1.397(12) . ?
C44 C45 1.338(11) . ?
C46 C45 1.353(11) . ?
C34 C33 1.391(11) . ?
C37 C38 1.365(11) . ?
C38 C39 1.375(13) . ?
C16 C17 1.375(13) . ?
C2 C1 1.277(13) . ?
C40 C39 1.393(12) . ?
C19 C18 1.410(13) . ?
C32 C33 1.366(12) . ?
C17 C18 1.349(14) . ?
B F3A 1.207(18) . ?
B F4B 1.28(3) . ?
B F2B 1.30(2) . ?
B F3B 1.34(3) . ?
B F4A 1.35(2) . ?
B F2A 1.386(16) . ?
B F1 1.385(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 0.023 0.500 0.500 314 25 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336949
