#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009635.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_7009635
loop_
_publ_author_name
'Bruce, Michael I.'
'Low, Paul J.'
'Zaitseva, Natasha N.'
'Kahlal, Samia'
'Halet, Jean-François'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Syntheses and reactions of some cluster complexes containing C4
 ligands with iron, ruthenium and cobalt carbonyls
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2939
_journal_paper_doi               10.1039/b002406f
_journal_year                    2000
_chemical_formula_sum            'C26 H6 Fe O17 Ru4 W'
_chemical_formula_weight         1234.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.76(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.499(2)
_cell_length_b                   23.949(11)
_cell_length_c                   16.537(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.5
_cell_volume                     3366(2)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 CAD4 diffractometer
;
_diffrn_measurement_method       '2Θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0822
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12119
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         10
_exptl_absorpt_coefficient_mu    5.646
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 XTAL absorb             
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_description       block
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.473
_refine_ls_goodness_of_fit_ref   1.611
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           F
_refine_ls_number_constraints    0
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .076
_refine_ls_shift/su_mean         .0065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .047
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                1949
_reflns_number_total             4233
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b002406f.txt
_cod_data_source_block           br550l
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C26 H6 Fe1 O17 Ru4 W1'
_cod_database_code               7009635
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 .77220(10) .07560(3) .60862(6) .0486(7) Uani ? ? .694(8) ? ?
Fe1 .77220(10) .07560(3) .60862(6) .0486(7) Uani ? ? .306(8) ? ?
Ru2 .89660(10) .15859(3) .71106(5) .0414(5) Uani ? ? 1.00000 ? ?
Ru3 .96090(10) .16125(3) .54651(5) .0409(5) Uani ? ? 1.00000 ? ?
W4 .74518(6) .397860(10) .60891(3) .0466(3) Uani ? ? 1.00000 ? ?
Ru5 .59830(10) .30818(4) .51671(6) .0388(6) Uani ? ? .478(8) ? ?
Fe5 .59830(10) .30818(4) .51671(6) .0388(6) Uani ? ? .522(8) ? ?
Ru6 .54040(10) .30698(3) .67186(5) .0413(5) Uani ? ? .860(8) ? ?
Fe6 .54040(10) .30698(3) .67186(5) .0413(5) Uani ? ? .140(8) ? ?
C11 .925(2) .0172(5) .6211(9) .085(9) Uani ? ? 1.00000 ? ?
O11 1.0170(10) -.0157(4) .6323(8) .123(8) Uani ? ? 1.00000 ? ?
C12 .687(2) .0494(4) .5111(9) .068(8) Uani ? ? 1.00000 ? ?
O12 .6270(10) .0368(4) .4521(7) .098(8) Uani ? ? 1.00000 ? ?
C13 .617(2) .0456(4) .6758(9) .072(8) Uani ? ? 1.00000 ? ?
O13 .5190(10) .0292(4) .7136(7) .108(9) Uani ? ? 1.00000 ? ?
C21 1.022(2) .1043(4) .7662(7) .065(8) Uani ? ? 1.00000 ? ?
O21 1.1070(10) .0747(4) .7990(7) .112(9) Uani ? ? 1.00000 ? ?
C22 .727(2) .1519(4) .7882(7) .060(7) Uani ? ? 1.00000 ? ?
O22 .6290(10) .1466(4) .8292(6) .097(8) Uani ? ? 1.00000 ? ?
C23 .9860(10) .2265(4) .7558(7) .055(7) Uani ? ? 1.00000 ? ?
O23 1.0350(10) .2676(3) .7775(6) .090(7) Uani ? ? 1.00000 ? ?
C31 1.130(2) .1098(4) .5188(8) .061(8) Uani ? ? 1.00000 ? ?
O31 1.2280(10) .0815(3) .5017(7) .114(8) Uani ? ? 1.00000 ? ?
C32 .862(2) .1572(4) .4415(8) .062(8) Uani ? ? 1.00000 ? ?
O32 .8000(10) .1545(4) .3828(6) .094(7) Uani ? ? 1.00000 ? ?
C33 1.0690(10) .2310(4) .5284(7) .051(7) Uani ? ? 1.00000 ? ?
O33 1.1230(10) .2735(3) .5189(5) .069(6) Uani ? ? 1.00000 ? ?
C41 .534(2) .4316(4) .6215(7) .065(8) Uani ? ? 1.00000 ? ?
O41 .4210(10) .4591(3) .6260(7) .102(8) Uani ? ? 1.00000 ? ?
C42 .773(2) .4044(4) .7294(9) .075(9) Uani ? ? 1.00000 ? ?
O42 .805(2) .4099(4) .7958(7) .122(8) Uani ? ? 1.00000 ? ?
C51 .454(2) .3596(5) .4808(7) .062(8) Uani ? ? 1.00000 ? ?
O51 .3660(10) .3920(3) .4597(6) .086(7) Uani ? ? 1.00000 ? ?
C52 .7320(10) .3070(4) .4291(7) .055(7) Uani ? ? 1.00000 ? ?
O52 .8070(10) .3045(4) .3724(6) .093(7) Uani ? ? 1.00000 ? ?
C53 .4900(10) .2441(5) .4875(7) .053(7) Uani ? ? 1.00000 ? ?
O53 .4280(10) .2040(3) .4717(6) .082(7) Uani ? ? 1.00000 ? ?
C61 .351(2) .3455(5) .6872(8) .075(9) Uani ? ? 1.00000 ? ?
O61 .2310(10) .3667(4) .6958(7) .114(8) Uani ? ? 1.00000 ? ?
C62 .6100(10) .3000(4) .7819(7) .054(7) Uani ? ? 1.00000 ? ?
O62 .6490(10) .2926(4) .8472(6) .089(7) Uani ? ? 1.00000 ? ?
C63 .4330(10) .2376(5) .6676(7) .056(7) Uani ? ? 1.00000 ? ?
O63 .3750(10) .1960(3) .6694(5) .080(7) Uani ? ? 1.00000 ? ?
C1 .7310(10) .1537(3) .6063(6) .044(6) Uani ? ? 1.00000 ? ?
C2 .7760(10) .2069(3) .6134(5) .035(5) Uani ? ? 1.00000 ? ?
C3 .7250(10) .2624(3) .6056(6) .038(5) Uani ? ? 1.00000 ? ?
C4 .7650(10) .3161(3) .6118(6) .041(6) Uani ? ? 1.00000 ? ?
C401 .854(2) .4287(6) .4901(9) .094(13) Uani ? ? 1.00000 ? ?
C402 .781(2) .4729(6) .5210(10) .101(13) Uani ? ? 1.00000 ? ?
C403 .858(2) .4860(4) .5960(10) .092(12) Uani ? ? 1.00000 ? ?
C404 .978(2) .4463(6) .6080(10) .083(9) Uani ? ? 1.00000 ? ?
C405 .984(2) .4114(5) .5440(10) .097(12) Uani ? ? 1.00000 ? ?
H401 .82480 .41170 .44030 .11400 Uiso ? ? 1.00000 ? ?
H402 .69410 .49290 .49780 .12300 Uiso ? ? 1.00000 ? ?
H403 .83110 .51580 .63190 .11500 Uiso ? ? 1.00000 ? ?
H404 1.04710 .44520 .65350 .10800 Uiso ? ? 1.00000 ? ?
H405 1.05490 .38170 .53400 .11400 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 104 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 24 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 16 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1'
W ? 0 4 -1.421 6.872 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Fe ? 0 4 .301 .845 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 11 8
-4 -11 -8
4 -11 8
-4 11 -8
6 0 0
-6 0 0
0 22 0
0 -22 0
0 0 14
0 0 -14
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru2 Ru1 Ru3 . . . 59.42(4) ?
Ru2 Ru1 C11 . . . 101.7(4) ?
Ru2 Ru1 C12 . . . 153.8(3) ?
Ru2 Ru1 C13 . . . 100.1(4) ?
Ru2 Ru1 C1 . . . 52.0(3) ?
Ru3 Ru1 C11 . . . 100.5(5) ?
Ru3 Ru1 C12 . . . 98.4(4) ?
Ru3 Ru1 C13 . . . 154.8(3) ?
Ru3 Ru1 C1 . . . 51.7(3) ?
C11 Ru1 C12 . . . 95.9(6) ?
C11 Ru1 C13 . . . 97.9(6) ?
C11 Ru1 C1 . . . 147.5(5) ?
C12 Ru1 C13 . . . 96.6(7) ?
C12 Ru1 C1 . . . 104.1(4) ?
C13 Ru1 C1 . . . 104.9(4) ?
Ru2 Fe1 Ru3 . . . 59.42(4) ?
Ru2 Fe1 C11 . . . 101.7(4) ?
Ru2 Fe1 C12 . . . 153.8(3) ?
Ru2 Fe1 C13 . . . 100.1(4) ?
Ru2 Fe1 C1 . . . 52.0(3) ?
Ru3 Fe1 C11 . . . 100.5(5) ?
Ru3 Fe1 C12 . . . 98.4(4) ?
Ru3 Fe1 C13 . . . 154.8(3) ?
Ru3 Fe1 C1 . . . 51.7(3) ?
C11 Fe1 C12 . . . 95.9(6) ?
C11 Fe1 C13 . . . 97.9(6) ?
C11 Fe1 C1 . . . 147.5(5) ?
C12 Fe1 C13 . . . 96.6(7) ?
C12 Fe1 C1 . . . 104.1(4) ?
C13 Fe1 C1 . . . 104.9(4) ?
Ru1 Ru2 Fe1 . . . .00(12) ?
Ru1 Ru2 Ru3 . . . 60.25(4) ?
Ru1 Ru2 C21 . . . 90.5(3) ?
Ru1 Ru2 C22 . . . 93.5(3) ?
Ru1 Ru2 C23 . . . 165.2(3) ?
Ru1 Ru2 C1 . . . 42.49(19) ?
Ru1 Ru2 C2 . . . 76.4(2) ?
Fe1 Ru2 Ru3 . . . 60.25(4) ?
Fe1 Ru2 C21 . . . 90.5(3) ?
Fe1 Ru2 C22 . . . 93.5(3) ?
Fe1 Ru2 C23 . . . 165.2(3) ?
Fe1 Ru2 C1 . . . 42.49(19) ?
Fe1 Ru2 C2 . . . 76.4(2) ?
Ru3 Ru2 C21 . . . 111.6(4) ?
Ru3 Ru2 C22 . . . 143.2(4) ?
Ru3 Ru2 C23 . . . 105.8(3) ?
Ru3 Ru2 C1 . . . 50.9(2) ?
Ru3 Ru2 C2 . . . 51.2(2) ?
C21 Ru2 C22 . . . 92.6(6) ?
C21 Ru2 C23 . . . 100.1(5) ?
C21 Ru2 C1 . . . 133.0(4) ?
C21 Ru2 C2 . . . 162.0(4) ?
C22 Ru2 C23 . . . 96.3(4) ?
C22 Ru2 C1 . . . 92.3(5) ?
C22 Ru2 C2 . . . 100.4(5) ?
C23 Ru2 C1 . . . 125.7(4) ?
C23 Ru2 C2 . . . 90.9(4) ?
C1 Ru2 C2 . . . 34.9(3) ?
Ru1 Ru3 Fe1 . . . .00(7) ?
Ru1 Ru3 Ru2 . . . 60.33(3) ?
Ru1 Ru3 C31 . . . 92.9(4) ?
Ru1 Ru3 C32 . . . 92.8(4) ?
Ru1 Ru3 C33 . . . 164.6(3) ?
Ru1 Ru3 C1 . . . 42.55(19) ?
Ru1 Ru3 C2 . . . 76.5(2) ?
Fe1 Ru3 Ru2 . . . 60.33(3) ?
Fe1 Ru3 C31 . . . 92.9(4) ?
Fe1 Ru3 C32 . . . 92.8(4) ?
Fe1 Ru3 C33 . . . 164.6(3) ?
Fe1 Ru3 C1 . . . 42.55(19) ?
Fe1 Ru3 C2 . . . 76.5(2) ?
Ru2 Ru3 C31 . . . 111.7(4) ?
Ru2 Ru3 C32 . . . 142.5(5) ?
Ru2 Ru3 C33 . . . 105.7(3) ?
Ru2 Ru3 C1 . . . 51.3(3) ?
Ru2 Ru3 C2 . . . 51.3(2) ?
C31 Ru3 C32 . . . 94.0(6) ?
C31 Ru3 C33 . . . 99.0(5) ?
C31 Ru3 C1 . . . 135.4(4) ?
C31 Ru3 C2 . . . 162.8(4) ?
C32 Ru3 C33 . . . 96.1(5) ?
C32 Ru3 C1 . . . 91.2(6) ?
C32 Ru3 C2 . . . 99.8(5) ?
C33 Ru3 C1 . . . 124.4(3) ?
C33 Ru3 C2 . . . 89.6(3) ?
C1 Ru3 C2 . . . 35.1(3) ?
Ru5 W4 Fe5 . . . .00000 ?
Ru5 W4 Ru6 . . . 52.79(4) ?
Ru5 W4 Fe6 . . . 52.79(4) ?
Ru5 W4 C41 . . . 88.5(3) ?
Ru5 W4 C42 . . . 128.5(3) ?
Ru5 W4 C4 . . . 46.6(3) ?
Ru5 W4 C401 . . . 87.9(4) ?
Ru5 W4 C402 . . . 107.5(4) ?
Ru5 W4 C403 . . . 142.8(4) ?
Ru5 W4 C404 . . . 137.3(4) ?
Ru5 W4 C405 . . . 103.4(4) ?
Fe5 W4 Ru6 . . . 52.79(4) ?
Fe5 W4 Fe6 . . . 52.79(4) ?
Fe5 W4 C41 . . . 88.5(3) ?
Fe5 W4 C42 . . . 128.5(3) ?
Fe5 W4 C4 . . . 46.6(3) ?
Fe5 W4 C401 . . . 87.9(4) ?
Fe5 W4 C402 . . . 107.5(4) ?
Fe5 W4 C403 . . . 142.8(4) ?
Fe5 W4 C404 . . . 137.3(4) ?
Fe5 W4 C405 . . . 103.4(4) ?
Ru6 W4 Fe6 . . . .00000 ?
Ru6 W4 C41 . . . 74.2(3) ?
Ru6 W4 C42 . . . 76.8(4) ?
Ru6 W4 C4 . . . 46.8(3) ?
Ru6 W4 C401 . . . 140.7(4) ?
Ru6 W4 C402 . . . 149.4(4) ?
Ru6 W4 C403 . . . 159.4(4) ?
Ru6 W4 C404 . . . 151.5(4) ?
Ru6 W4 C405 . . . 141.1(3) ?
Fe6 W4 C41 . . . 74.2(3) ?
Fe6 W4 C42 . . . 76.8(4) ?
Fe6 W4 C4 . . . 46.8(3) ?
Fe6 W4 C401 . . . 140.7(4) ?
Fe6 W4 C402 . . . 149.4(4) ?
Fe6 W4 C403 . . . 159.4(4) ?
Fe6 W4 C404 . . . 151.5(4) ?
Fe6 W4 C405 . . . 141.1(3) ?
C41 W4 C42 . . . 87.6(6) ?
C41 W4 C4 . . . 118.8(4) ?
C41 W4 C401 . . . 109.5(5) ?
C41 W4 C402 . . . 83.0(5) ?
C41 W4 C403 . . . 90.8(5) ?
C41 W4 C404 . . . 125.2(5) ?
C41 W4 C405 . . . 141.9(5) ?
C42 W4 C4 . . . 92.6(4) ?
C42 W4 C401 . . . 141.0(6) ?
C42 W4 C402 . . . 122.9(5) ?
C42 W4 C403 . . . 88.7(5) ?
C42 W4 C404 . . . 82.9(6) ?
C42 W4 C405 . . . 110.7(6) ?
C4 W4 C401 . . . 107.7(5) ?
C4 W4 C402 . . . 140.4(5) ?
C4 W4 C403 . . . 150.4(5) ?
C4 W4 C404 . . . 115.5(5) ?
C4 W4 C405 . . . 94.3(4) ?
C401 W4 C402 . . . 33.4(5) ?
C401 W4 C403 . . . 57.4(5) ?
C401 W4 C404 . . . 58.4(6) ?
C401 W4 C405 . . . 37.0(6) ?
C402 W4 C403 . . . 35.7(6) ?
C402 W4 C404 . . . 59.1(6) ?
C402 W4 C405 . . . 59.0(5) ?
C403 W4 C404 . . . 35.4(5) ?
C403 W4 C405 . . . 58.0(5) ?
C404 W4 C405 . . . 33.9(5) ?
W4 Ru5 Ru6 . . . 65.11(3) ?
W4 Ru5 Fe6 . . . 65.11(3) ?
W4 Ru5 C51 . . . 87.4(4) ?
W4 Ru5 C52 . . . 99.1(3) ?
W4 Ru5 C53 . . . 163.5(4) ?
W4 Ru5 C3 . . . 78.9(2) ?
W4 Ru5 C4 . . . 42.6(2) ?
Ru6 Ru5 Fe6 . . . .00000 ?
Ru6 Ru5 C51 . . . 101.0(4) ?
Ru6 Ru5 C52 . . . 153.0(3) ?
Ru6 Ru5 C53 . . . 98.5(4) ?
Ru6 Ru5 C3 . . . 54.2(3) ?
Ru6 Ru5 C4 . . . 53.4(3) ?
Fe6 Ru5 C51 . . . 101.0(4) ?
Fe6 Ru5 C52 . . . 153.0(3) ?
Fe6 Ru5 C53 . . . 98.5(4) ?
Fe6 Ru5 C3 . . . 54.2(3) ?
Fe6 Ru5 C4 . . . 53.4(3) ?
C51 Ru5 C52 . . . 99.9(5) ?
C51 Ru5 C53 . . . 98.3(5) ?
C51 Ru5 C3 . . . 154.9(5) ?
C51 Ru5 C4 . . . 128.4(4) ?
C52 Ru5 C53 . . . 95.2(4) ?
C52 Ru5 C3 . . . 102.9(4) ?
C52 Ru5 C4 . . . 99.9(4) ?
C53 Ru5 C3 . . . 89.9(4) ?
C53 Ru5 C4 . . . 126.6(4) ?
C3 Ru5 C4 . . . 36.8(3) ?
W4 Fe5 Ru6 . . . 65.11(3) ?
W4 Fe5 Fe6 . . . 65.11(3) ?
W4 Fe5 C51 . . . 87.4(4) ?
W4 Fe5 C52 . . . 99.1(3) ?
W4 Fe5 C53 . . . 163.5(4) ?
W4 Fe5 C3 . . . 78.9(2) ?
W4 Fe5 C4 . . . 42.6(2) ?
Ru6 Fe5 Fe6 . . . .00000 ?
Ru6 Fe5 C51 . . . 101.0(4) ?
Ru6 Fe5 C52 . . . 153.0(3) ?
Ru6 Fe5 C53 . . . 98.5(4) ?
Ru6 Fe5 C3 . . . 54.2(3) ?
Ru6 Fe5 C4 . . . 53.4(3) ?
Fe6 Fe5 C51 . . . 101.0(4) ?
Fe6 Fe5 C52 . . . 153.0(3) ?
Fe6 Fe5 C53 . . . 98.5(4) ?
Fe6 Fe5 C3 . . . 54.2(3) ?
Fe6 Fe5 C4 . . . 53.4(3) ?
C51 Fe5 C52 . . . 99.9(5) ?
C51 Fe5 C53 . . . 98.3(5) ?
C51 Fe5 C3 . . . 154.9(5) ?
C51 Fe5 C4 . . . 128.4(4) ?
C52 Fe5 C53 . . . 95.2(4) ?
C52 Fe5 C3 . . . 102.9(4) ?
C52 Fe5 C4 . . . 99.9(4) ?
C53 Fe5 C3 . . . 89.9(4) ?
C53 Fe5 C4 . . . 126.6(4) ?
C3 Fe5 C4 . . . 36.8(3) ?
W4 Ru6 Ru5 . . . 62.10(3) ?
W4 Ru6 Fe5 . . . 62.10(3) ?
W4 Ru6 C61 . . . 101.2(4) ?
W4 Ru6 C62 . . . 102.8(3) ?
W4 Ru6 C63 . . . 155.4(3) ?
W4 Ru6 C3 . . . 75.9(2) ?
W4 Ru6 C4 . . . 41.2(2) ?
Ru5 Ru6 Fe5 . . . .00(7) ?
Ru5 Ru6 C61 . . . 107.4(4) ?
Ru5 Ru6 C62 . . . 150.8(3) ?
Ru5 Ru6 C63 . . . 94.0(3) ?
Ru5 Ru6 C3 . . . 51.2(2) ?
Ru5 Ru6 C4 . . . 51.2(3) ?
Fe5 Ru6 C61 . . . 107.4(4) ?
Fe5 Ru6 C62 . . . 150.8(3) ?
Fe5 Ru6 C63 . . . 94.0(3) ?
Fe5 Ru6 C3 . . . 51.2(2) ?
Fe5 Ru6 C4 . . . 51.2(3) ?
C61 Ru6 C62 . . . 99.8(5) ?
C61 Ru6 C63 . . . 91.3(5) ?
C61 Ru6 C3 . . . 157.6(5) ?
C61 Ru6 C4 . . . 140.6(4) ?
C62 Ru6 C63 . . . 95.8(4) ?
C62 Ru6 C3 . . . 102.6(4) ?
C62 Ru6 C4 . . . 100.4(4) ?
C63 Ru6 C3 . . . 84.4(4) ?
C63 Ru6 C4 . . . 119.7(4) ?
C3 Ru6 C4 . . . 35.5(3) ?
W4 Fe6 Ru5 . . . 62.10(3) ?
W4 Fe6 Fe5 . . . 62.10(3) ?
W4 Fe6 C61 . . . 101.2(4) ?
W4 Fe6 C62 . . . 102.8(3) ?
W4 Fe6 C63 . . . 155.4(3) ?
W4 Fe6 C3 . . . 75.9(2) ?
W4 Fe6 C4 . . . 41.2(2) ?
Ru5 Fe6 Fe5 . . . .00(7) ?
Ru5 Fe6 C61 . . . 107.4(4) ?
Ru5 Fe6 C62 . . . 150.8(3) ?
Ru5 Fe6 C63 . . . 94.0(3) ?
Ru5 Fe6 C3 . . . 51.2(2) ?
Ru5 Fe6 C4 . . . 51.2(3) ?
Fe5 Fe6 C61 . . . 107.4(4) ?
Fe5 Fe6 C62 . . . 150.8(3) ?
Fe5 Fe6 C63 . . . 94.0(3) ?
Fe5 Fe6 C3 . . . 51.2(2) ?
Fe5 Fe6 C4 . . . 51.2(3) ?
C61 Fe6 C62 . . . 99.8(5) ?
C61 Fe6 C63 . . . 91.3(5) ?
C61 Fe6 C3 . . . 157.6(5) ?
C61 Fe6 C4 . . . 140.6(4) ?
C62 Fe6 C63 . . . 95.8(4) ?
C62 Fe6 C3 . . . 102.6(4) ?
C62 Fe6 C4 . . . 100.4(4) ?
C63 Fe6 C3 . . . 84.4(4) ?
C63 Fe6 C4 . . . 119.7(4) ?
C3 Fe6 C4 . . . 35.5(3) ?
Ru1 C11 Fe1 . . . .00000 ?
Ru1 C11 O11 . . . 176.2(13) ?
Fe1 C11 O11 . . . 176.2(13) ?
Ru1 C12 Fe1 . . . .00(10) ?
Ru1 C12 O12 . . . 174.6(12) ?
Fe1 C12 O12 . . . 174.6(12) ?
Ru1 C13 Fe1 . . . .00000 ?
Ru1 C13 O13 . . . 176.5(13) ?
Fe1 C13 O13 . . . 176.5(13) ?
Ru2 C21 O21 . . . 174.5(12) ?
Ru2 C22 O22 . . . 177.0(11) ?
Ru2 C23 O23 . . . 175.7(10) ?
Ru3 C31 O31 . . . 178.2(11) ?
Ru3 C32 O32 . . . 177.3(14) ?
Ru3 C33 O33 . . . 175.4(8) ?
W4 C41 O41 . . . 169.6(10) ?
W4 C42 O42 . . . 172.5(15) ?
Ru5 C51 Fe5 . . . .00(12) ?
Ru5 C51 O51 . . . 178.7(11) ?
Fe5 C51 O51 . . . 178.7(11) ?
Ru5 C52 Fe5 . . . .00(12) ?
Ru5 C52 O52 . . . 175.6(9) ?
Fe5 C52 O52 . . . 175.6(9) ?
Ru5 C53 Fe5 . . . .00(7) ?
Ru5 C53 O53 . . . 177.3(10) ?
Fe5 C53 O53 . . . 177.3(10) ?
Ru6 C61 Fe6 . . . .00000 ?
Ru6 C61 O61 . . . 176.6(12) ?
Fe6 C61 O61 . . . 176.6(12) ?
Ru6 C62 Fe6 . . . .00(7) ?
Ru6 C62 O62 . . . 176.0(9) ?
Fe6 C62 O62 . . . 176.0(9) ?
Ru6 C63 Fe6 . . . .00(10) ?
Ru6 C63 O63 . . . 175.6(10) ?
Fe6 C63 O63 . . . 175.6(10) ?
Ru1 C1 Fe1 . . . .00(12) ?
Ru1 C1 Ru2 . . . 85.5(3) ?
Ru1 C1 Ru3 . . . 85.7(3) ?
Ru1 C1 C2 . . . 152.1(7) ?
Fe1 C1 Ru2 . . . 85.5(3) ?
Fe1 C1 Ru3 . . . 85.7(3) ?
Fe1 C1 C2 . . . 152.1(7) ?
Ru2 C1 Ru3 . . . 77.9(3) ?
Ru2 C1 C2 . . . 72.7(5) ?
Ru3 C1 C2 . . . 73.0(5) ?
Ru2 C2 Ru3 . . . 77.5(3) ?
Ru2 C2 C1 . . . 72.3(5) ?
Ru2 C2 C3 . . . 134.2(6) ?
Ru3 C2 C1 . . . 72.0(5) ?
Ru3 C2 C3 . . . 129.8(6) ?
C1 C2 C3 . . . 143.9(8) ?
Ru5 C3 Fe5 . . . .00(12) ?
Ru5 C3 Ru6 . . . 74.6(3) ?
Ru5 C3 Fe6 . . . 74.6(3) ?
Ru5 C3 C2 . . . 135.1(7) ?
Ru5 C3 C4 . . . 71.4(5) ?
Fe5 C3 Ru6 . . . 74.6(3) ?
Fe5 C3 Fe6 . . . 74.6(3) ?
Fe5 C3 C2 . . . 135.1(7) ?
Fe5 C3 C4 . . . 71.4(5) ?
Ru6 C3 Fe6 . . . .00(7) ?
Ru6 C3 C2 . . . 129.4(7) ?
Ru6 C3 C4 . . . 71.1(5) ?
Fe6 C3 C2 . . . 129.4(7) ?
Fe6 C3 C4 . . . 71.1(5) ?
C2 C3 C4 . . . 145.9(9) ?
W4 C4 Ru5 . . . 90.9(3) ?
W4 C4 Fe5 . . . 90.9(3) ?
W4 C4 Ru6 . . . 92.0(3) ?
W4 C4 Fe6 . . . 92.0(3) ?
W4 C4 C3 . . . 159.5(7) ?
Ru5 C4 Fe5 . . . .00(7) ?
Ru5 C4 Ru6 . . . 75.3(3) ?
Ru5 C4 Fe6 . . . 75.3(3) ?
Ru5 C4 C3 . . . 71.8(6) ?
Fe5 C4 Ru6 . . . 75.3(3) ?
Fe5 C4 Fe6 . . . 75.3(3) ?
Fe5 C4 C3 . . . 71.8(6) ?
Ru6 C4 Fe6 . . . .00000 ?
Ru6 C4 C3 . . . 73.4(5) ?
Fe6 C4 C3 . . . 73.4(5) ?
W4 C401 C402 . . . 74.5(10) ?
W4 C401 C405 . . . 72.5(9) ?
W4 C401 H401 . . . 120.0(12) ?
C402 C401 C405 . . . 110.0(14) ?
C402 C401 H401 . . . 123.8(16) ?
C405 C401 H401 . . . 126.2(15) ?
W4 C402 C401 . . . 72.1(9) ?
W4 C402 C403 . . . 72.0(8) ?
W4 C402 H402 . . . 121.9(13) ?
C401 C402 C403 . . . 107.3(14) ?
C401 C402 H402 . . . 127.2(16) ?
C403 C402 H402 . . . 125.5(15) ?
W4 C403 C402 . . . 72.3(8) ?
W4 C403 C404 . . . 70.9(8) ?
W4 C403 H403 . . . 121.1(12) ?
C402 C403 C404 . . . 107.3(12) ?
C402 C403 H403 . . . 126.2(15) ?
C404 C403 H403 . . . 126.5(16) ?
W4 C404 C403 . . . 73.7(9) ?
W4 C404 C405 . . . 74.6(10) ?
W4 C404 H404 . . . 120.4(12) ?
C403 C404 C405 . . . 110.0(15) ?
C403 C404 H404 . . . 124.8(15) ?
C405 C404 H404 . . . 125.1(16) ?
W4 C405 C401 . . . 70.5(9) ?
W4 C405 C404 . . . 71.5(10) ?
W4 C405 H405 . . . 122.4(11) ?
C401 C405 C404 . . . 105.4(13) ?
C401 C405 H405 . . . 125.4(15) ?
C404 C405 H405 . . . 129.2(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Ru2 . . 2.8090(14) ?
Ru1 Ru3 . . 2.8068(13) ?
Ru1 C11 . . 1.918(15) ?
Ru1 C12 . . 1.868(15) ?
Ru1 C13 . . 1.879(15) ?
Ru1 C1 . . 1.903(7) ?
Fe1 Ru2 . . 2.8090(14) ?
Fe1 Ru3 . . 2.8068(13) ?
Fe1 C11 . . 1.918(15) ?
Fe1 C12 . . 1.868(15) ?
Fe1 C13 . . 1.879(15) ?
Fe1 C1 . . 1.903(7) ?
Ru2 Ru3 . . 2.7833(17) ?
Ru2 C21 . . 1.906(13) ?
Ru2 C22 . . 1.944(15) ?
Ru2 C23 . . 1.938(10) ?
Ru2 C1 . . 2.221(9) ?
Ru2 C2 . . 2.226(8) ?
Ru3 C31 . . 1.952(14) ?
Ru3 C32 . . 1.922(14) ?
Ru3 C33 . . 1.932(9) ?
Ru3 C1 . . 2.209(9) ?
Ru3 C2 . . 2.221(8) ?
W4 Ru5 . . 2.9061(13) ?
W4 Fe5 . . 2.9061(13) ?
W4 Ru6 . . 2.9829(12) ?
W4 Fe6 . . 2.9829(12) ?
W4 C41 . . 1.982(16) ?
W4 C42 . . 2.010(15) ?
W4 C4 . . 1.966(7) ?
W4 C401 . . 2.304(15) ?
W4 C402 . . 2.334(15) ?
W4 C403 . . 2.329(11) ?
W4 C404 . . 2.294(16) ?
W4 C405 . . 2.331(17) ?
Ru5 Ru6 . . 2.6190(18) ?
Ru5 Fe6 . . 2.6190(18) ?
Ru5 C51 . . 1.831(14) ?
Ru5 C52 . . 1.853(11) ?
Ru5 C53 . . 1.850(11) ?
Ru5 C3 . . 2.117(9) ?
Ru5 C4 . . 2.111(9) ?
Fe5 Ru6 . . 2.6190(18) ?
Fe5 Fe6 . . 2.6190(18) ?
Fe5 C51 . . 1.831(14) ?
Fe5 C52 . . 1.853(11) ?
Fe5 C53 . . 1.850(11) ?
Fe5 C3 . . 2.117(9) ?
Fe5 C4 . . 2.111(9) ?
Ru6 C61 . . 1.875(16) ?
Ru6 C62 . . 1.913(11) ?
Ru6 C63 . . 1.897(11) ?
Ru6 C3 . . 2.202(9) ?
Ru6 C4 . . 2.174(9) ?
Fe6 C61 . . 1.875(16) ?
Fe6 C62 . . 1.913(11) ?
Fe6 C63 . . 1.897(11) ?
Fe6 C3 . . 2.202(9) ?
Fe6 C4 . . 2.174(9) ?
C11 O11 . . 1.124(17) ?
C12 O12 . . 1.136(18) ?
C13 O13 . . 1.119(18) ?
C21 O21 . . 1.144(16) ?
C22 O22 . . 1.088(18) ?
C23 O23 . . 1.126(12) ?
C31 O31 . . 1.113(17) ?
C32 O32 . . 1.100(17) ?
C33 O33 . . 1.128(12) ?
C41 O41 . . 1.168(17) ?
C42 O42 . . 1.14(2) ?
C51 O51 . . 1.130(16) ?
C52 O52 . . 1.142(14) ?
C53 O53 . . 1.125(14) ?
C61 O61 . . 1.150(18) ?
C62 O62 . . 1.139(15) ?
C63 O63 . . 1.112(14) ?
C1 C2 . . 1.335(10) ?
C2 C3 . . 1.403(10) ?
C3 C4 . . 1.334(10) ?
C401 C402 . . 1.33(2) ?
C401 C405 . . 1.47(2) ?
C401 H401 . . .949(15) ?
C402 C403 . . 1.43(2) ?
C402 H402 . . .956(16) ?
C403 C404 . . 1.41(2) ?
C403 H403 . . .958(13) ?
C404 C405 . . 1.35(2) ?
C404 H404 . . .949(17) ?
C405 H405 . . .948(14) ?
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
Ru1 O11 3.040(9) . . ?
Ru1 O12 3.000(11) . . ?
Ru1 O13 2.996(10) . . ?
Ru1 C21 3.409(14) . . ?
Ru1 C31 3.499(16) . . ?
Ru1 C32 3.478(13) . . ?
Ru1 C2 3.146(7) . . ?
Fe1 O11 3.040(9) . . ?
Fe1 O12 3.000(11) . . ?
Fe1 O13 2.996(10) . . ?
Fe1 C21 3.409(14) . . ?
Fe1 C31 3.499(16) . . ?
Fe1 C32 3.478(13) . . ?
Fe1 C2 3.146(7) . . ?
Ru2 O21 3.046(10) . . ?
Ru2 O22 3.031(9) . . ?
Ru2 O23 3.061(8) . . ?
Ru2 C3 3.359(8) . . ?
Ru3 O31 3.065(8) . . ?
Ru3 O32 3.021(10) . . ?
Ru3 O33 3.058(8) . . ?
Ru3 C3 3.301(8) . . ?
W4 O41 3.137(8) . . ?
W4 O42 3.139(12) . . ?
W4 C51 3.363(15) . . ?
W4 C3 3.249(7) . . ?
W4 H401 2.8970(14) . . ?
W4 H402 2.9537(10) . . ?
W4 H403 2.9408(13) . . ?
W4 H404 2.8919(7) . . ?
W4 H405 2.9496(8) . . ?
Ru5 C41 3.473(11) . . ?
Ru5 O51 2.961(8) . . ?
Ru5 O52 2.994(10) . . ?
Ru5 O53 2.974(8) . . ?
Ru5 C63 3.339(11) . . ?
Ru5 C2 3.264(8) . . ?
Fe5 C41 3.473(11) . . ?
Fe5 O51 2.961(8) . . ?
Fe5 O52 2.994(10) . . ?
Fe5 O53 2.974(8) . . ?
Fe5 C63 3.339(11) . . ?
Fe5 C2 3.264(8) . . ?
Ru6 C41 3.099(10) . . ?
Ru6 C42 3.195(13) . . ?
Ru6 C51 3.471(12) . . ?
Ru6 C53 3.422(12) . . ?
Ru6 O61 3.024(9) . . ?
Ru6 O62 3.051(10) . . ?
Ru6 O63 3.007(8) . . ?
Ru6 C2 3.277(8) . . ?
Fe6 C41 3.099(10) . . ?
Fe6 C42 3.195(13) . . ?
Fe6 C51 3.471(12) . . ?
Fe6 C53 3.422(12) . . ?
Fe6 O61 3.024(9) . . ?
Fe6 O62 3.051(10) . . ?
Fe6 O63 3.007(8) . . ?
Fe6 C2 3.277(8) . . ?
C11 C12 2.81(2) . . ?
C11 C13 2.86(2) . . ?
C12 C13 2.80(2) . . ?
C12 C1 2.974(14) . . ?
C13 C1 2.999(14) . . ?
C21 C22 2.78(2) . . ?
C21 C23 2.947(14) . . ?
C22 C23 2.891(17) . . ?
C23 C2 2.973(13) . . ?
C31 C32 2.83(2) . . ?
C31 C33 2.953(14) . . ?
C32 C33 2.867(17) . . ?
C32 C1 2.959(17) . . ?
C33 C2 2.933(13) . . ?
O33 H405 2.668(7) . . ?
C41 C42 2.76(2) . . ?
C41 C51 2.968(16) . . ?
C41 C61 2.810(19) . . ?
C41 C402 2.87(2) . . ?
O41 C61 2.966(15) . . ?
O41 O61 2.981(13) . . ?
O41 H402 2.533(10) . '3 666' ?
C42 C62 2.993(15) . . ?
C42 C4 2.873(15) . . ?
C42 C404 2.86(2) . . ?
C51 C52 2.820(18) . . ?
C51 C53 2.785(17) . . ?
C52 C53 2.736(14) . . ?
C52 H401 2.634(10) . . ?
C53 C3 2.809(14) . . ?
C61 C62 2.897(18) . . ?
C61 C63 2.697(17) . . ?
O61 H404 2.537(9) . '1 455' ?
C62 C63 2.827(15) . . ?
C63 C3 2.762(13) . . ?
C1 C3 2.604(10) . . ?
C2 C4 2.617(10) . . ?
C401 C403 2.22(2) . . ?
C401 C404 2.24(2) . . ?
C401 H402 2.057(16) . . ?
C401 H405 2.163(16) . . ?
C402 C404 2.28(2) . . ?
C402 C405 2.30(2) . . ?
C402 H401 2.020(15) . . ?
C402 H403 2.140(16) . . ?
C403 C405 2.26(2) . . ?
C403 H402 2.132(17) . . ?
C403 H404 2.098(16) . . ?
C404 H403 2.121(15) . . ?
C404 H405 2.083(15) . . ?
C405 H401 2.170(17) . . ?
C405 H404 2.048(16) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
