#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/71/4067154.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_4067154
loop_
_publ_author_name
'Yuki, Masahiro'
'Miyake, Yoshihiro'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Preparation of Thiolate-Bridged Dinuclear Ruthenium Complexes Bearing a
 Phosphine Ligand and Application to Propargylic Reduction of Propargylic
 Alcohols with 2-Propanol
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5994
_journal_paper_doi               10.1021/om100852x
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C42.5 H50 F6 Fe O7 P Ru S4'
_chemical_formula_weight         1102.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.4554(11)
_cell_length_b                   26.4554(11)
_cell_length_c                   11.6852(5)
_cell_measurement_temperature    173(1)
_cell_volume                     7082.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            65488
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0610
_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)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                3622
_reflns_number_total             5652
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om100852x_si_002.cif
_cod_data_source_block           4c
_cod_original_formula_sum        'C42.50 H50 F6 Fe O7 P Ru S4'
_cod_database_code               4067154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
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
C1 C 0.5822(2) -0.0122(2) 0.8112(5) 0.0531(12) Uani 1 1 d .
C2 C 0.6158(2) -0.0375(2) 0.8461(5) 0.0547(13) Uani 1 1 d .
C3 C 0.6383(3) -0.0510(3) 0.7500 0.061(2) Uani 1 2 d S
C4 C 0.5462(3) 0.0015(3) 0.8916(6) 0.090(2) Uani 1 1 d .
H4A H 0.5167 -0.0339 0.9264 0.135 Uiso 1 1 calc R
H4B H 0.5281 0.0194 0.8498 0.135 Uiso 1 1 calc R
H4C H 0.5710 0.0278 0.9500 0.135 Uiso 1 1 calc R
C5 C 0.6214(3) -0.0532(3) 0.9668(6) 0.091(2) Uani 1 1 d .
H5A H 0.6139 -0.0297 1.0188 0.136 Uiso 1 1 calc R
H5B H 0.6602 -0.0465 0.9790 0.136 Uiso 1 1 calc R
H5C H 0.5937 -0.0937 0.9798 0.136 Uiso 1 1 calc R
C6 C 0.6748(4) -0.0805(4) 0.7500 0.085(3) Uani 1 2 d S
H6A H 0.6845 -0.0846 0.6727 0.128 Uiso 0.50 1 calc PR
H6B H 0.6531 -0.1184 0.7846 0.128 Uiso 0.50 1 calc PR
H6C H 0.7100 -0.0573 0.7927 0.128 Uiso 0.50 1 calc PR
C7 C 0.7131(2) 0.1691(2) 0.8749(4) 0.0501(12) Uani 1 1 d .
C8 C 0.7326(2) 0.1406(2) 0.9474(4) 0.0497(12) Uani 1 1 d .
C9 C 0.7609(2) 0.1658(3) 1.0496(5) 0.0634(15) Uani 1 1 d .
H9 H 0.7729 0.1462 1.0986 0.076 Uiso 1 1 calc R
C10 C 0.7708(3) 0.2206(3) 1.0762(6) 0.0788(19) Uani 1 1 d .
H10 H 0.7902 0.2383 1.1437 0.095 Uiso 1 1 calc R
C11 C 0.7524(3) 0.2499(3) 1.0052(6) 0.0784(18) Uani 1 1 d .
H11 H 0.7594 0.2869 1.0251 0.094 Uiso 1 1 calc R
C12 C 0.7237(3) 0.2243(2) 0.9043(5) 0.0694(16) Uani 1 1 d .
H12 H 0.7115 0.2441 0.8562 0.083 Uiso 1 1 calc R
C13 C 0.6087(3) 0.1386(3) 0.7500 0.062(2) Uani 1 2 d S
C14 C 0.5842(3) 0.1413(2) 0.8528(7) 0.0805(19) Uani 1 1 d .
H14 H 0.6006 0.1392 0.9218 0.097 Uiso 1 1 calc R
C15 C 0.5348(3) 0.1473(3) 0.8520(11) 0.126(4) Uani 1 1 d .
H15 H 0.5184 0.1497 0.9207 0.151 Uiso 1 1 calc R
C16 C 0.5101(5) 0.1496(5) 0.7500 0.138(7) Uani 1 2 d S
H16 H 0.4766 0.1527 0.7500 0.166 Uiso 1 2 calc SR
C17 C 0.84696(19) 0.0731(2) 0.8120(4) 0.0449(10) Uani 1 1 d .
C18 C 0.86193(18) 0.1300(2) 0.8484(4) 0.0434(10) Uani 1 1 d .
C19 C 0.8686(3) 0.1648(3) 0.7500 0.0416(14) Uani 1 2 d S
C20 C 0.8380(2) 0.0232(2) 0.8873(5) 0.0576(13) Uani 1 1 d .
H20A H 0.8751 0.0272 0.9061 0.086 Uiso 1 1 calc R
H20B H 0.8147 -0.0130 0.8476 0.086 Uiso 1 1 calc R
H20C H 0.8184 0.0234 0.9563 0.086 Uiso 1 1 calc R
C21 C 0.8731(2) 0.1512(2) 0.9692(4) 0.0539(12) Uani 1 1 d .
H21A H 0.8501 0.1192 1.0198 0.081 Uiso 1 1 calc R
H21B H 0.8626 0.1809 0.9787 0.081 Uiso 1 1 calc R
H21C H 0.9137 0.1671 0.9866 0.081 Uiso 1 1 calc R
C22 C 0.8813(3) 0.2270(3) 0.7500 0.0541(18) Uani 1 2 d S
H22A H 0.8574 0.2315 0.6936 0.081 Uiso 0.50 1 calc PR
H22B H 0.9217 0.2527 0.7322 0.081 Uiso 0.50 1 calc PR
H22C H 0.8728 0.2366 0.8242 0.081 Uiso 0.50 1 calc PR
C23 C 0.8606(4) 0.0345(3) 0.2500 0.062(2) Uani 1 2 d S
C24 C 0.6078(8) 0.2168(6) 0.2500 0.121(5) Uani 1 2 d S
O1 O 0.8183(3) 0.1033(2) 0.2500 0.0759(16) Uani 1 2 d S
O2 O 0.76586(17) 0.01198(17) 0.1461(3) 0.0707(10) Uani 1 1 d .
O3 O 0.5024(5) 0.1688(6) 0.2500 0.080(4) Uani 0.50 2 d SP
O4 O 0.5552(14) 0.1320(13) 0.342(3) 0.46(4) Uani 0.50 1 d P
O5 O 0.5516(9) 0.1082(8) 0.2500 0.25(2) Uani 0.50 2 d SP
O6 O 0.5197(10) 0.1480(7) 0.3550(19) 0.256(16) Uani 0.50 1 d P
F1 F 0.8470(2) -0.0204(2) 0.2500 0.0975(18) Uani 1 2 d S
F2 F 0.89334(14) 0.05946(17) 0.3418(3) 0.0843(10) Uani 1 1 d .
F3 F 0.6546(4) 0.2150(5) 0.279(2) 0.202(11) Uani 0.50 1 d P
F4 F 0.6142(3) 0.2501(4) 0.1682(8) 0.291(6) Uani 1 1 d .
P1 P 0.67201(8) 0.12881(8) 0.7500 0.0453(4) Uani 1 2 d S
S1 S 0.72060(5) 0.07006(5) 0.90733(10) 0.0448(3) Uani 1 1 d .
S2 S 0.79473(9) 0.04121(8) 0.2500 0.0574(5) Uani 1 2 d S
S3 S 0.54438(11) 0.15583(11) 0.2500 0.0867(8) Uani 1 2 d S
Fe1 Fe 0.66751(4) 0.04231(4) 0.7500 0.0408(2) Uani 1 2 d S
Ru1 Ru 0.77888(2) 0.08844(2) 0.7500 0.03942(17) Uani 1 2 d S
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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 C1 C1 106.7(3) . 8_557
C2 C1 C4 123.8(5) . .
C1 C1 C4 128.7(4) 8_557 .
C2 C1 Fe1 73.1(3) . .
C1 C1 Fe1 70.13(14) 8_557 .
C4 C1 Fe1 129.7(4) . .
C3 C2 C1 109.8(5) . .
C3 C2 C5 124.7(5) . .
C1 C2 C5 125.2(5) . .
C3 C2 Fe1 72.0(4) . .
C1 C2 Fe1 68.3(3) . .
C5 C2 Fe1 131.0(4) . .
C2 C3 C2 106.8(7) . 8_557
C2 C3 C6 126.4(3) . .
C2 C3 C6 126.4(3) 8_557 .
C2 C3 Fe1 70.6(4) . .
C2 C3 Fe1 70.6(4) 8_557 .
C6 C3 Fe1 128.7(6) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C12 C7 C8 119.0(5) . .
C12 C7 P1 124.4(4) . .
C8 C7 P1 116.6(4) . .
C9 C8 C7 121.3(5) . .
C9 C8 S1 119.8(4) . .
C7 C8 S1 118.9(4) . .
C10 C9 C8 118.3(6) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
C9 C10 C11 121.5(6) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C12 119.9(6) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C7 120.1(6) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C14 120.5(8) . 8_557
C14 C13 P1 119.8(4) . .
C14 C13 P1 119.8(4) 8_557 .
C13 C14 C15 119.4(8) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 120.2(11) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C15 120.3(11) . 8_557
C15 C16 H16 119.9 . .
C15 C16 H16 119.9 8_557 .
C18 C17 C17 107.5(3) . 8_557
C18 C17 C20 126.5(4) . .
C17 C17 C20 125.8(3) 8_557 .
C18 C17 Ru1 73.5(3) . .
C17 C17 Ru1 70.41(12) 8_557 .
C20 C17 Ru1 125.5(3) . .
C17 C18 C19 108.8(4) . .
C17 C18 C21 125.5(4) . .
C19 C18 C21 125.6(4) . .
C17 C18 Ru1 68.7(2) . .
C19 C18 Ru1 71.0(3) . .
C21 C18 Ru1 129.5(3) . .
C18 C19 C18 107.4(5) 8_557 .
C18 C19 C22 126.3(3) 8_557 .
C18 C19 C22 126.3(3) . .
C18 C19 Ru1 71.5(3) 8_557 .
C18 C19 Ru1 71.5(3) . .
C22 C19 Ru1 123.2(4) . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
F1 C23 F2 107.5(5) . .
F1 C23 F2 107.5(5) . 8_556
F2 C23 F2 107.6(6) . 8_556
F1 C23 S2 111.1(5) . .
F2 C23 S2 111.5(4) . .
F2 C23 S2 111.5(4) 8_556 .
F4 C24 F4 99.5(14) 8_556 .
F4 C24 F3 91.7(13) 8_556 .
F4 C24 F3 115.2(17) . .
F4 C24 F3 115.2(17) 8_556 8_556
F4 C24 F3 91.7(13) . 8_556
F3 C24 F3 30(2) . 8_556
F4 C24 S3 113.7(10) 8_556 .
F4 C24 S3 113.7(10) . .
F3 C24 S3 118.9(9) . .
F3 C24 S3 118.9(9) 8_556 .
S3 O3 O6 57.0(8) . .
S3 O3 O6 57.0(8) . 8_556
O6 O3 O6 109.1(15) . 8_556
O6 O4 O5 115(2) . .
O6 O4 S3 63.8(15) . .
O5 O4 S3 64.1(16) . .
O4 O5 O4 122(3) . 8_556
O4 O5 S3 62.3(17) . .
O4 O5 S3 62.3(17) 8_556 .
O4 O6 S3 62.7(16) . .
O4 O6 O3 117(2) . .
S3 O6 O3 54.4(10) . .
F3 F3 C24 75.0(11) 8_556 .
C7 P1 C7 107.1(3) . 8_557
C7 P1 C13 103.9(2) . .
C7 P1 C13 103.9(2) 8_557 .
C7 P1 Fe1 108.13(17) . .
C7 P1 Fe1 108.13(17) 8_557 .
C13 P1 Fe1 124.5(3) . .
C8 S1 Fe1 108.44(18) . .
C8 S1 Ru1 103.79(16) . .
Fe1 S1 Ru1 69.54(4) . .
O1 S2 O2 115.2(2) . .
O1 S2 O2 115.2(2) . 8_556
O2 S2 O2 115.3(3) . 8_556
O1 S2 C23 102.7(4) . .
O2 S2 C23 102.8(2) . .
O2 S2 C23 102.8(2) 8_556 .
O3 S3 O4 122(2) . .
O3 S3 O4 122(2) . 8_556
O4 S3 O4 106(5) . 8_556
O3 S3 O6 68.6(14) . .
O4 S3 O6 54(2) . .
O4 S3 O6 148.1(17) 8_556 .
O3 S3 O6 68.6(14) . 8_556
O4 S3 O6 148.1(17) . 8_556
O4 S3 O6 54(2) 8_556 8_556
O6 S3 O6 130(3) . 8_556
O3 S3 O5 140.0(10) . .
O4 S3 O5 54(2) . .
O4 S3 O5 54(2) 8_556 .
O6 S3 O5 97.9(12) . .
O6 S3 O5 97.9(12) 8_556 .
O3 S3 C24 108.9(8) . .
O4 S3 C24 96.2(11) . .
O4 S3 C24 96.2(11) 8_556 .
O6 S3 C24 109.1(8) . .
O6 S3 C24 109.1(8) 8_556 .
O5 S3 C24 111.1(10) . .
C1 Fe1 C1 39.7(3) . 8_557
C1 Fe1 C2 64.59(18) . 8_557
C1 Fe1 C2 38.62(19) 8_557 8_557
C1 Fe1 C2 38.62(19) . .
C1 Fe1 C2 64.59(18) 8_557 .
C2 Fe1 C2 62.4(3) 8_557 .
C1 Fe1 C3 64.8(2) . .
C1 Fe1 C3 64.8(2) 8_557 .
C2 Fe1 C3 37.47(18) 8_557 .
C2 Fe1 C3 37.47(18) . .
C1 Fe1 S1 103.36(15) . .
C1 Fe1 S1 142.93(15) 8_557 .
C2 Fe1 S1 137.99(16) 8_557 .
C2 Fe1 S1 83.05(14) . .
C3 Fe1 S1 100.52(12) . .
C1 Fe1 S1 142.93(15) . 8_557
C1 Fe1 S1 103.36(15) 8_557 8_557
C2 Fe1 S1 83.05(14) 8_557 8_557
C2 Fe1 S1 137.99(16) . 8_557
C3 Fe1 S1 100.52(12) . 8_557
S1 Fe1 S1 113.00(7) . 8_557
C1 Fe1 P1 101.02(14) . .
C1 Fe1 P1 101.02(14) 8_557 .
C2 Fe1 P1 133.04(15) 8_557 .
C2 Fe1 P1 133.04(15) . .
C3 Fe1 P1 164.8(2) . .
S1 Fe1 P1 87.71(5) . .
S1 Fe1 P1 87.71(5) 8_557 .
C1 Fe1 Ru1 155.45(15) . .
C1 Fe1 Ru1 155.45(15) 8_557 .
C2 Fe1 Ru1 118.63(13) 8_557 .
C2 Fe1 Ru1 118.63(13) . .
C3 Fe1 Ru1 102.2(2) . .
S1 Fe1 Ru1 56.80(3) . .
S1 Fe1 Ru1 56.80(3) 8_557 .
P1 Fe1 Ru1 93.01(6) . .
C17 Ru1 C17 39.2(2) 8_557 .
C17 Ru1 C19 63.77(19) 8_557 .
C17 Ru1 C19 63.77(19) . .
C17 Ru1 C18 63.64(16) 8_557 .
C17 Ru1 C18 37.73(17) . .
C19 Ru1 C18 37.49(14) . .
C17 Ru1 C18 37.73(17) 8_557 8_557
C17 Ru1 C18 63.64(16) . 8_557
C19 Ru1 C18 37.49(14) . 8_557
C18 Ru1 C18 62.3(2) . 8_557
C17 Ru1 S1 103.12(12) 8_557 8_557
C17 Ru1 S1 139.94(13) . 8_557
C19 Ru1 S1 119.59(7) . 8_557
C18 Ru1 S1 156.09(12) . 8_557
C18 Ru1 S1 94.80(12) 8_557 8_557
C17 Ru1 S1 139.94(13) 8_557 .
C17 Ru1 S1 103.12(12) . .
C19 Ru1 S1 119.59(7) . .
C18 Ru1 S1 94.80(12) . .
C18 Ru1 S1 156.09(12) 8_557 .
S1 Ru1 S1 106.81(6) 8_557 .
C17 Ru1 Fe1 141.09(12) 8_557 .
C17 Ru1 Fe1 141.09(12) . .
C19 Ru1 Fe1 152.28(17) . .
C18 Ru1 Fe1 148.39(11) . .
C18 Ru1 Fe1 148.39(11) 8_557 .
S1 Ru1 Fe1 53.67(3) 8_557 .
S1 Ru1 Fe1 53.67(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.414(7) .
C1 C1 1.431(11) 8_557
C1 C4 1.503(7) .
C1 Fe1 2.106(5) .
C2 C3 1.399(7) .
C2 C5 1.499(8) .
C2 Fe1 2.168(5) .
C3 C2 1.399(7) 8_557
C3 C6 1.517(11) .
C3 Fe1 2.186(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C12 1.385(7) .
C7 C8 1.392(7) .
C7 P1 1.814(5) .
C8 C9 1.390(7) .
C8 S1 1.792(5) .
C9 C10 1.374(8) .
C9 H9 0.9300 .
C10 C11 1.379(9) .
C10 H10 0.9300 .
C11 C12 1.382(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.384(7) .
C13 C14 1.384(7) 8_557
C13 P1 1.818(7) .
C14 C15 1.394(9) .
C14 H14 0.9300 .
C15 C16 1.374(12) .
C15 H15 0.9300 .
C16 C15 1.374(12) 8_557
C16 H16 0.9300 .
C17 C18 1.419(6) .
C17 C17 1.449(9) 8_557
C17 C20 1.504(6) .
C17 Ru1 2.160(4) .
C18 C19 1.427(6) .
C18 C21 1.492(6) .
C18 Ru1 2.223(4) .
C19 C18 1.427(6) 8_557
C19 C22 1.507(9) .
C19 Ru1 2.218(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 F1 1.310(9) .
C23 F2 1.329(5) .
C23 F2 1.329(5) 8_556
C23 S2 1.838(9) .
C24 F4 1.252(9) 8_556
C24 F4 1.252(9) .
C24 F3 1.307(17) .
C24 F3 1.307(17) 8_556
C24 S3 1.647(16) .
O1 S2 1.437(5) .
O2 S2 1.437(4) .
O3 S3 1.315(11) .
O3 O6 1.51(3) .
O3 O6 1.51(3) 8_556
O4 O6 1.22(5) .
O4 O5 1.22(5) .
O4 S3 1.344(18) .
O5 O4 1.22(5) 8_556
O5 S3 1.37(2) .
O6 S3 1.357(14) .
F3 F3 0.68(5) 8_556
P1 C7 1.814(5) 8_557
P1 Fe1 2.231(2) .
S1 Fe1 2.2046(12) .
S1 Ru1 2.2898(12) .
S2 O2 1.437(4) 8_556
S3 O4 1.344(18) 8_556
S3 O6 1.357(14) 8_556
Fe1 C1 2.106(5) 8_557
Fe1 C2 2.168(5) 8_557
Fe1 S1 2.2046(12) 8_557
Fe1 Ru1 2.5639(10) .
Ru1 C17 2.160(4) 8_557
Ru1 C18 2.223(4) 8_557
Ru1 S1 2.2898(12) 8_557
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
_geom_torsion_site_symmetry_4
C1 C1 C2 C3 2.2(5) 8_557 .
C4 C1 C2 C3 173.0(5) . .
Fe1 C1 C2 C3 -60.2(4) . .
C1 C1 C2 C5 -171.8(4) 8_557 .
C4 C1 C2 C5 -1.1(8) . .
Fe1 C1 C2 C5 125.7(5) . .
C1 C1 C2 Fe1 62.45(13) 8_557 .
C4 C1 C2 Fe1 -126.8(5) . .
C1 C2 C3 C2 -3.6(7) . 8_557
C5 C2 C3 C2 170.5(4) . 8_557
Fe1 C2 C3 C2 -61.6(5) . 8_557
C1 C2 C3 C6 -177.7(7) . .
C5 C2 C3 C6 -3.6(11) . .
Fe1 C2 C3 C6 124.3(8) . .
C1 C2 C3 Fe1 58.0(4) . .
C5 C2 C3 Fe1 -127.9(5) . .
C12 C7 C8 C9 1.7(7) . .
P1 C7 C8 C9 -175.4(4) . .
C12 C7 C8 S1 -178.4(4) . .
P1 C7 C8 S1 4.5(5) . .
C7 C8 C9 C10 -1.8(8) . .
S1 C8 C9 C10 178.3(4) . .
C8 C9 C10 C11 1.0(9) . .
C9 C10 C11 C12 -0.3(10) . .
C10 C11 C12 C7 0.3(9) . .
C8 C7 C12 C11 -1.0(8) . .
P1 C7 C12 C11 175.9(5) . .
C14 C13 C14 C15 -0.5(11) 8_557 .
P1 C13 C14 C15 -178.3(5) . .
C13 C14 C15 C16 0.9(12) . .
C14 C15 C16 C15 -1.4(18) . 8_557
C17 C17 C18 C19 2.7(4) 8_557 .
C20 C17 C18 C19 177.7(5) . .
Ru1 C17 C18 C19 -60.0(3) . .
C17 C17 C18 C21 -173.3(4) 8_557 .
C20 C17 C18 C21 1.7(7) . .
Ru1 C17 C18 C21 124.1(4) . .
C17 C17 C18 Ru1 62.65(11) 8_557 .
C20 C17 C18 Ru1 -122.4(5) . .
C17 C18 C19 C18 -4.3(6) . 8_557
C21 C18 C19 C18 171.6(3) . 8_557
Ru1 C18 C19 C18 -62.9(4) . 8_557
C17 C18 C19 C22 176.6(6) . .
C21 C18 C19 C22 -7.5(9) . .
Ru1 C18 C19 C22 118.0(6) . .
C17 C18 C19 Ru1 58.6(3) . .
C21 C18 C19 Ru1 -125.5(5) . .
O6 O4 O5 O4 57(6) . 8_556
S3 O4 O5 O4 17(5) . 8_556
O6 O4 O5 S3 40(2) . .
O5 O4 O6 S3 -40(2) . .
O5 O4 O6 O3 -34(3) . .
S3 O4 O6 O3 6.3(18) . .
S3 O3 O6 O4 -7(2) . .
O6 O3 O6 O4 17(3) 8_556 .
O6 O3 O6 S3 24.1(14) 8_556 .
F4 C24 F3 F3 -143.0(8) 8_556 8_556
F4 C24 F3 F3 -41.7(9) . 8_556
S3 C24 F3 F3 98.5(7) . 8_556
C12 C7 P1 C7 65.1(6) . 8_557
C8 C7 P1 C7 -117.9(4) . 8_557
C12 C7 P1 C13 -44.5(5) . .
C8 C7 P1 C13 132.5(4) . .
C12 C7 P1 Fe1 -178.5(4) . .
C8 C7 P1 Fe1 -1.5(4) . .
C14 C13 P1 C7 -35.1(6) . .
C14 C13 P1 C7 147.1(6) 8_557 .
C14 C13 P1 C7 -147.1(6) . 8_557
C14 C13 P1 C7 35.1(6) 8_557 8_557
C14 C13 P1 Fe1 88.9(6) . .
C14 C13 P1 Fe1 -88.9(6) 8_557 .
C9 C8 S1 Fe1 174.6(4) . .
C7 C8 S1 Fe1 -5.3(4) . .
C9 C8 S1 Ru1 -112.7(4) . .
C7 C8 S1 Ru1 67.4(4) . .
F1 C23 S2 O1 180.0 . .
F2 C23 S2 O1 60.1(4) . .
F2 C23 S2 O1 -60.1(4) 8_556 .
F1 C23 S2 O2 -60.06(18) . .
F2 C23 S2 O2 -179.9(4) . .
F2 C23 S2 O2 59.8(5) 8_556 .
F1 C23 S2 O2 60.06(18) . 8_556
F2 C23 S2 O2 -59.8(5) . 8_556
F2 C23 S2 O2 179.9(4) 8_556 8_556
O6 O3 S3 O4 7(2) . .
O6 O3 S3 O4 -146.1(14) 8_556 .
O6 O3 S3 O4 146.1(14) . 8_556
O6 O3 S3 O4 -7(2) 8_556 8_556
O6 O3 S3 O6 -152.6(15) 8_556 .
O6 O3 S3 O6 152.6(15) . 8_556
O6 O3 S3 O5 76.3(8) . .
O6 O3 S3 O5 -76.3(8) 8_556 .
O6 O3 S3 C24 -103.7(8) . .
O6 O3 S3 C24 103.7(8) 8_556 .
O6 O4 S3 O3 -8(2) . .
O5 O4 S3 O3 132(2) . .
O6 O4 S3 O4 -152.6(16) . 8_556
O5 O4 S3 O4 -13(3) . 8_556
O5 O4 S3 O6 139(2) . .
O6 O4 S3 O6 -108(6) . 8_556
O5 O4 S3 O6 31(6) . 8_556
O6 O4 S3 O5 -139(2) . .
O6 O4 S3 C24 109.2(14) . .
O5 O4 S3 C24 -111.7(16) . .
O4 O6 S3 O3 173(2) . .
O3 O6 S3 O4 -173(2) . .
O4 O6 S3 O4 57(6) . 8_556
O3 O6 S3 O4 -116(5) . 8_556
O4 O6 S3 O6 139(2) . 8_556
O3 O6 S3 O6 -34(2) . 8_556
O4 O6 S3 O5 32(2) . .
O3 O6 S3 O5 -141.0(10) . .
O4 O6 S3 C24 -83.5(18) . .
O3 O6 S3 C24 103.5(11) . .
O4 O5 S3 O3 -98(2) . .
O4 O5 S3 O3 98(2) 8_556 .
O4 O5 S3 O4 -164(4) 8_556 .
O4 O5 S3 O4 164(4) . 8_556
O4 O5 S3 O6 -32(2) . .
O4 O5 S3 O6 164(2) 8_556 .
O4 O5 S3 O6 -164(2) . 8_556
O4 O5 S3 O6 32(2) 8_556 8_556
O4 O5 S3 C24 82(2) . .
O4 O5 S3 C24 -82(2) 8_556 .
F4 C24 S3 O3 56.5(11) 8_556 .
F4 C24 S3 O3 -56.5(11) . .
F3 C24 S3 O3 162.8(13) . .
F3 C24 S3 O3 -162.8(13) 8_556 .
F4 C24 S3 O4 -70(3) 8_556 .
F4 C24 S3 O4 177(3) . .
F3 C24 S3 O4 36(3) . .
F3 C24 S3 O4 71(3) 8_556 .
F4 C24 S3 O4 -177(3) 8_556 8_556
F4 C24 S3 O4 70(3) . 8_556
F3 C24 S3 O4 -71(3) . 8_556
F3 C24 S3 O4 -36(3) 8_556 8_556
F4 C24 S3 O6 -16.7(19) 8_556 .
F4 C24 S3 O6 -129.7(17) . .
F3 C24 S3 O6 90(2) . .
F3 C24 S3 O6 124.1(19) 8_556 .
F4 C24 S3 O6 129.7(17) 8_556 8_556
F4 C24 S3 O6 16.7(19) . 8_556
F3 C24 S3 O6 -124.1(19) . 8_556
F3 C24 S3 O6 -90(2) 8_556 8_556
F4 C24 S3 O5 -123.5(11) 8_556 .
F4 C24 S3 O5 123.5(11) . .
F3 C24 S3 O5 -17.2(13) . .
F3 C24 S3 O5 17.2(13) 8_556 .
C2 C1 Fe1 C1 115.5(3) . 8_557
C4 C1 Fe1 C1 -124.3(6) . 8_557
C2 C1 Fe1 C2 76.9(4) . 8_557
C1 C1 Fe1 C2 -38.59(19) 8_557 8_557
C4 C1 Fe1 C2 -162.9(6) . 8_557
C1 C1 Fe1 C2 -115.5(3) 8_557 .
C4 C1 Fe1 C2 120.2(7) . .
C2 C1 Fe1 C3 35.3(3) . .
C1 C1 Fe1 C3 -80.22(13) 8_557 .
C4 C1 Fe1 C3 155.5(6) . .
C2 C1 Fe1 S1 -60.2(3) . .
C1 C1 Fe1 S1 -175.71(9) 8_557 .
C4 C1 Fe1 S1 60.0(6) . .
C2 C1 Fe1 S1 108.5(3) . 8_557
C1 C1 Fe1 S1 -6.94(15) 8_557 8_557
C4 C1 Fe1 S1 -131.2(5) . 8_557
C2 C1 Fe1 P1 -150.5(3) . .
C1 C1 Fe1 P1 94.03(6) 8_557 .
C4 C1 Fe1 P1 -30.3(6) . .
C2 C1 Fe1 Ru1 -26.8(5) . .
C1 C1 Fe1 Ru1 -142.3(3) 8_557 .
C4 C1 Fe1 Ru1 93.4(6) . .
C3 C2 Fe1 C1 120.8(5) . .
C5 C2 Fe1 C1 -118.4(7) . .
C3 C2 Fe1 C1 81.1(4) . 8_557
C1 C2 Fe1 C1 -39.7(3) . 8_557
C5 C2 Fe1 C1 -158.1(6) . 8_557
C3 C2 Fe1 C2 37.8(4) . 8_557
C1 C2 Fe1 C2 -83.0(3) . 8_557
C5 C2 Fe1 C2 158.6(5) . 8_557
C1 C2 Fe1 C3 -120.8(5) . .
C5 C2 Fe1 C3 120.7(7) . .
C3 C2 Fe1 S1 -117.5(3) . .
C1 C2 Fe1 S1 121.7(3) . .
C5 C2 Fe1 S1 3.3(6) . .
C3 C2 Fe1 S1 -0.5(4) . 8_557
C1 C2 Fe1 S1 -121.4(3) . 8_557
C5 C2 Fe1 S1 120.2(5) . 8_557
C3 C2 Fe1 P1 162.2(3) . .
C1 C2 Fe1 P1 41.4(4) . .
C5 C2 Fe1 P1 -77.0(6) . .
C3 C2 Fe1 Ru1 -71.5(4) . .
C1 C2 Fe1 Ru1 167.7(2) . .
C5 C2 Fe1 Ru1 49.2(6) . .
C2 C3 Fe1 C1 -36.3(3) . .
C2 C3 Fe1 C1 80.4(4) 8_557 .
C6 C3 Fe1 C1 -157.94(17) . .
C2 C3 Fe1 C1 -80.4(4) . 8_557
C2 C3 Fe1 C1 36.3(3) 8_557 8_557
C6 C3 Fe1 C1 157.94(17) . 8_557
C2 C3 Fe1 C2 -116.8(6) . 8_557
C6 C3 Fe1 C2 121.6(3) . 8_557
C2 C3 Fe1 C2 116.8(6) 8_557 .
C6 C3 Fe1 C2 -121.6(3) . .
C2 C3 Fe1 S1 63.6(3) . .
C2 C3 Fe1 S1 -179.6(3) 8_557 .
C6 C3 Fe1 S1 -58.01(5) . .
C2 C3 Fe1 S1 179.6(3) . 8_557
C2 C3 Fe1 S1 -63.6(3) 8_557 8_557
C6 C3 Fe1 S1 58.01(5) . 8_557
C2 C3 Fe1 P1 -58.4(3) . .
C2 C3 Fe1 P1 58.4(3) 8_557 .
C6 C3 Fe1 P1 180.0 . .
C2 C3 Fe1 Ru1 121.6(3) . .
C2 C3 Fe1 Ru1 -121.6(3) 8_557 .
C6 C3 Fe1 Ru1 0.0 . .
C8 S1 Fe1 C1 -97.6(2) . .
Ru1 S1 Fe1 C1 164.12(14) . .
C8 S1 Fe1 C1 -102.2(3) . 8_557
Ru1 S1 Fe1 C1 159.6(2) . 8_557
C8 S1 Fe1 C2 -164.3(3) . 8_557
Ru1 S1 Fe1 C2 97.4(2) . 8_557
C8 S1 Fe1 C2 -130.7(2) . .
Ru1 S1 Fe1 C2 131.04(15) . .
C8 S1 Fe1 C3 -164.0(2) . .
Ru1 S1 Fe1 C3 97.74(18) . .
C8 S1 Fe1 S1 89.72(17) . 8_557
Ru1 S1 Fe1 S1 -8.55(7) . 8_557
C8 S1 Fe1 P1 3.17(17) . .
Ru1 S1 Fe1 P1 -95.10(5) . .
C8 S1 Fe1 Ru1 98.27(17) . .
C7 P1 Fe1 C1 101.9(2) . .
C7 P1 Fe1 C1 -142.4(2) 8_557 .
C13 P1 Fe1 C1 -20.26(15) . .
C7 P1 Fe1 C1 142.4(2) . 8_557
C7 P1 Fe1 C1 -101.9(2) 8_557 8_557
C13 P1 Fe1 C1 20.26(15) . 8_557
C7 P1 Fe1 C2 167.3(2) . 8_557
C7 P1 Fe1 C2 -77.0(3) 8_557 8_557
C13 P1 Fe1 C2 45.14(19) . 8_557
C7 P1 Fe1 C2 77.0(3) . .
C7 P1 Fe1 C2 -167.3(2) 8_557 .
C13 P1 Fe1 C2 -45.14(19) . .
C7 P1 Fe1 C3 122.15(17) . .
C7 P1 Fe1 C3 -122.15(17) 8_557 .
C13 P1 Fe1 C3 0.0 . .
C7 P1 Fe1 S1 -1.28(17) . .
C7 P1 Fe1 S1 114.42(17) 8_557 .
C13 P1 Fe1 S1 -123.43(3) . .
C7 P1 Fe1 S1 -114.42(17) . 8_557
C7 P1 Fe1 S1 1.28(17) 8_557 8_557
C13 P1 Fe1 S1 123.43(3) . 8_557
C7 P1 Fe1 Ru1 -57.85(17) . .
C7 P1 Fe1 Ru1 57.85(17) 8_557 .
C13 P1 Fe1 Ru1 180.0 . .
C18 C17 Ru1 C17 115.9(2) . 8_557
C20 C17 Ru1 C17 -120.6(4) . 8_557
C18 C17 Ru1 C19 36.0(2) . .
C17 C17 Ru1 C19 -79.90(10) 8_557 .
C20 C17 Ru1 C19 159.5(4) . .
C17 C17 Ru1 C18 -115.9(2) 8_557 .
C20 C17 Ru1 C18 123.5(5) . .
C18 C17 Ru1 C18 78.0(3) . 8_557
C17 C17 Ru1 C18 -37.90(16) 8_557 8_557
C20 C17 Ru1 C18 -158.5(5) . 8_557
C18 C17 Ru1 S1 141.7(2) . 8_557
C17 C17 Ru1 S1 25.72(12) 8_557 8_557
C20 C17 Ru1 S1 -94.9(4) . 8_557
C18 C17 Ru1 S1 -80.7(3) . .
C17 C17 Ru1 S1 163.33(8) 8_557 .
C20 C17 Ru1 S1 42.7(4) . .
C18 C17 Ru1 Fe1 -127.9(2) . .
C17 C17 Ru1 Fe1 116.16(17) 8_557 .
C20 C17 Ru1 Fe1 -4.4(5) . .
C18 C19 Ru1 C17 36.3(3) 8_557 8_557
C18 C19 Ru1 C17 -80.1(3) . 8_557
C22 C19 Ru1 C17 158.05(14) . 8_557
C18 C19 Ru1 C17 80.1(3) 8_557 .
C18 C19 Ru1 C17 -36.3(3) . .
C22 C19 Ru1 C17 -158.05(14) . .
C18 C19 Ru1 C18 116.4(5) 8_557 .
C22 C19 Ru1 C18 -121.8(3) . .
C18 C19 Ru1 C18 -116.4(5) . 8_557
C22 C19 Ru1 C18 121.8(3) . 8_557
C18 C19 Ru1 S1 -54.4(3) 8_557 8_557
C18 C19 Ru1 S1 -170.8(2) . 8_557
C22 C19 Ru1 S1 67.41(9) . 8_557
C18 C19 Ru1 S1 170.8(2) 8_557 .
C18 C19 Ru1 S1 54.4(3) . .
C22 C19 Ru1 S1 -67.41(10) . .
C18 C19 Ru1 Fe1 -121.8(3) 8_557 .
C18 C19 Ru1 Fe1 121.8(3) . .
C22 C19 Ru1 Fe1 0.0 . .
C17 C18 Ru1 C17 -39.4(3) . 8_557
C19 C18 Ru1 C17 80.5(3) . 8_557
C21 C18 Ru1 C17 -158.4(5) . 8_557
C19 C18 Ru1 C17 119.9(4) . .
C21 C18 Ru1 C17 -119.1(5) . .
C17 C18 Ru1 C19 -119.9(4) . .
C21 C18 Ru1 C19 121.0(5) . .
C17 C18 Ru1 C18 -81.9(3) . 8_557
C19 C18 Ru1 C18 38.0(3) . 8_557
C21 C18 Ru1 C18 159.0(4) . 8_557
C17 C18 Ru1 S1 -99.8(4) . 8_557
C19 C18 Ru1 S1 20.1(5) . 8_557
C21 C18 Ru1 S1 141.1(3) . 8_557
C17 C18 Ru1 S1 105.3(3) . .
C19 C18 Ru1 S1 -134.8(3) . .
C21 C18 Ru1 S1 -13.8(4) . .
C17 C18 Ru1 Fe1 109.0(3) . .
C19 C18 Ru1 Fe1 -131.1(3) . .
C21 C18 Ru1 Fe1 -10.0(6) . .
C8 S1 Ru1 C17 126.4(3) . 8_557
Fe1 S1 Ru1 C17 -128.78(19) . 8_557
C8 S1 Ru1 C17 110.0(2) . .
Fe1 S1 Ru1 C17 -145.13(13) . .
C8 S1 Ru1 C19 43.0(2) . .
Fe1 S1 Ru1 C19 147.79(18) . .
C8 S1 Ru1 C18 72.7(2) . .
Fe1 S1 Ru1 C18 177.56(12) . .
C8 S1 Ru1 C18 56.9(4) . 8_557
Fe1 S1 Ru1 C18 161.7(3) . 8_557
C8 S1 Ru1 S1 -96.92(18) . 8_557
Fe1 S1 Ru1 S1 7.92(7) . 8_557
C8 S1 Ru1 Fe1 -104.84(18) . .
C1 Fe1 Ru1 C17 87.1(4) . 8_557
C1 Fe1 Ru1 C17 -22.6(4) 8_557 8_557
C2 Fe1 Ru1 C17 -3.9(3) 8_557 8_557
C2 Fe1 Ru1 C17 68.4(3) . 8_557
C3 Fe1 Ru1 C17 32.27(19) . 8_557
S1 Fe1 Ru1 C17 127.0(2) . 8_557
S1 Fe1 Ru1 C17 -62.4(2) 8_557 8_557
P1 Fe1 Ru1 C17 -147.73(19) . 8_557
C1 Fe1 Ru1 C17 22.6(4) . .
C1 Fe1 Ru1 C17 -87.1(4) 8_557 .
C2 Fe1 Ru1 C17 -68.4(3) 8_557 .
C2 Fe1 Ru1 C17 3.9(3) . .
C3 Fe1 Ru1 C17 -32.27(19) . .
S1 Fe1 Ru1 C17 62.4(2) . .
S1 Fe1 Ru1 C17 -127.0(2) 8_557 .
P1 Fe1 Ru1 C17 147.73(19) . .
C1 Fe1 Ru1 C19 -125.1(3) . .
C1 Fe1 Ru1 C19 125.1(3) 8_557 .
C2 Fe1 Ru1 C19 143.83(17) 8_557 .
C2 Fe1 Ru1 C19 -143.83(17) . .
C3 Fe1 Ru1 C19 180.0 . .
S1 Fe1 Ru1 C19 -85.29(4) . .
S1 Fe1 Ru1 C19 85.29(4) 8_557 .
P1 Fe1 Ru1 C19 0.0 . .
C1 Fe1 Ru1 C18 -44.5(4) . .
C1 Fe1 Ru1 C18 -154.2(4) 8_557 .
C2 Fe1 Ru1 C18 -135.5(3) 8_557 .
C2 Fe1 Ru1 C18 -63.2(3) . .
C3 Fe1 Ru1 C18 -99.3(2) . .
S1 Fe1 Ru1 C18 -4.6(2) . .
S1 Fe1 Ru1 C18 165.9(2) 8_557 .
P1 Fe1 Ru1 C18 80.7(2) . .
C1 Fe1 Ru1 C18 154.2(4) . 8_557
C1 Fe1 Ru1 C18 44.5(4) 8_557 8_557
C2 Fe1 Ru1 C18 63.2(3) 8_557 8_557
C2 Fe1 Ru1 C18 135.5(3) . 8_557
C3 Fe1 Ru1 C18 99.3(2) . 8_557
S1 Fe1 Ru1 C18 -165.9(2) . 8_557
S1 Fe1 Ru1 C18 4.6(2) 8_557 8_557
P1 Fe1 Ru1 C18 -80.7(2) . 8_557
C1 Fe1 Ru1 S1 149.6(3) . 8_557
C1 Fe1 Ru1 S1 39.8(3) 8_557 8_557
C2 Fe1 Ru1 S1 58.54(17) 8_557 8_557
C2 Fe1 Ru1 S1 130.88(17) . 8_557
C3 Fe1 Ru1 S1 94.71(4) . 8_557
S1 Fe1 Ru1 S1 -170.58(8) . 8_557
P1 Fe1 Ru1 S1 -85.29(4) . 8_557
C1 Fe1 Ru1 S1 -39.8(3) . .
C1 Fe1 Ru1 S1 -149.6(3) 8_557 .
C2 Fe1 Ru1 S1 -130.88(17) 8_557 .
C2 Fe1 Ru1 S1 -58.54(17) . .
C3 Fe1 Ru1 S1 -94.71(4) . .
S1 Fe1 Ru1 S1 170.58(8) 8_557 .
P1 Fe1 Ru1 S1 85.29(4) . .
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 0.000 0.000 -0.008 298 39 ' '
2 0.045 0.413 0.750 82 16 ' '
3 -0.045 0.587 0.250 82 16 ' '
4 0.333 0.667 0.250 127 26 ' '
5 0.368 0.955 0.750 83 16 ' '
6 0.413 0.368 0.250 82 16 ' '
7 0.587 0.631 0.750 82 16 ' '
8 0.631 1.045 0.250 82 16 ' '
9 0.667 0.333 0.750 127 26 ' '
