#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027310
loop_
_publ_author_name
'Goodwin, Nicholas J.'
'Henderson, William'
'Nicholson, Brian K.'
'Fawcett, John'
'Russell, David R.'
_publ_section_title
;
 (Ferrocenylmethyl)phosphine, an air-stable primary phosphine
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1785
_journal_paper_doi               10.1039/a901036j
_journal_year                    1999
_chemical_formula_moiety         C20H13O9PFeRu3
_chemical_formula_structural     Ru3(H)2(CO)9PCH2(cp)Fe(cp)
_chemical_formula_sum            'C20 H13 Fe O9 P Ru3'
_chemical_formula_weight         787.33
_chemical_name_systematic
; 
 ? 
;
_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   'hydride H atoms from difmap others calc.'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                83.96(1)
_cell_angle_beta                 88.72(1)
_cell_angle_gamma                80.79(1)
_cell_formula_units_Z            4
_cell_length_a                   9.961(1)
_cell_length_b                   15.506(3)
_cell_length_c                   16.496(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.8
_cell_volume                     2501.0(6)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4 Diffractometer'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0072
_diffrn_reflns_av_sigmaI/netI    0.0159
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9576
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   'semi-empirical based on psi scan data'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_description       Block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.56
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+3.5167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0493
_refine_ls_wR_factor_obs         0.0480
_reflns_number_observed          8012
_reflns_number_total             8809
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901036jsup1.cif
_cod_data_source_block           96113
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+3.5167P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+3.5167P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027310
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.13248(3) 0.216846(16) 0.291530(15) 0.02328(6) Uani 1 d .
Ru2 Ru 0.23977(3) 0.196374(17) 0.451570(14) 0.02427(6) Uani 1 d .
Ru3 Ru 0.36036(3) 0.075994(16) 0.334909(16) 0.02569(6) Uani 1 d .
H1 H 0.1941 0.0982 0.2965 0.039(10) Uiso 1 d R
H2 H 0.3029 0.0899 0.4367 0.071(14) Uiso 1 d R
Fe1 Fe 0.61066(5) 0.34954(3) 0.12003(3) 0.02602(10) Uani 1 d .
P1 P 0.34764(8) 0.22685(5) 0.33013(5) 0.02205(16) Uani 1 d .
C1 C 0.1385(4) 0.2198(2) 0.1745(2) 0.0330(8) Uani 1 d .
O1 O 0.1436(3) 0.2213(2) 0.10624(15) 0.0544(8) Uani 1 d .
C2 C 0.0663(3) 0.3384(2) 0.2913(2) 0.0309(7) Uani 1 d .
O2 O 0.0287(3) 0.41138(16) 0.29129(17) 0.0480(7) Uani 1 d .
C3 C -0.0413(4) 0.1765(2) 0.3184(2) 0.0387(8) Uani 1 d .
O3 O -0.1423(3) 0.1552(2) 0.3354(2) 0.0635(9) Uani 1 d .
C4 C 0.1722(4) 0.3126(2) 0.4730(2) 0.0342(8) Uani 1 d .
O4 O 0.1336(3) 0.38242(18) 0.48693(18) 0.0535(7) Uani 1 d .
C5 C 0.0951(4) 0.1370(2) 0.5009(2) 0.0421(9) Uani 1 d .
O5 O 0.0125(4) 0.0999(2) 0.5271(2) 0.0707(10) Uani 1 d .
C6 C 0.3701(4) 0.1798(3) 0.5367(2) 0.0418(9) Uani 1 d .
O6 O 0.4464(4) 0.1707(2) 0.5882(2) 0.0737(10) Uani 1 d .
C7 C 0.2988(4) -0.0394(2) 0.3554(2) 0.0412(9) Uani 1 d .
O7 O 0.2564(3) -0.10241(18) 0.3672(2) 0.0608(8) Uani 1 d .
C8 C 0.5373(4) 0.0490(2) 0.3818(2) 0.0375(8) Uani 1 d .
O8 O 0.6411(3) 0.0362(2) 0.4113(2) 0.0613(8) Uani 1 d .
C9 C 0.4267(4) 0.0590(2) 0.2262(2) 0.0346(8) Uani 1 d .
O9 O 0.4649(3) 0.04701(19) 0.16273(17) 0.0526(7) Uani 1 d .
C10 C 0.4717(3) 0.2958(2) 0.28789(18) 0.0283(7) Uani 1 d .
H10A H 0.5562 0.2788 0.3166 0.034 Uiso 1 d R
H10B H 0.4388 0.3563 0.2944 0.034 Uiso 1 d R
C11 C 0.4944(3) 0.2844(2) 0.19955(18) 0.0245(7) Uani 1 d .
C12 C 0.4140(3) 0.3301(2) 0.1338(2) 0.0311(7) Uani 1 d .
H12 H 0.3368 0.3751 0.1387 0.037 Uiso 1 d R
C13 C 0.4684(4) 0.2987(3) 0.0599(2) 0.0371(8) Uani 1 d .
H13 H 0.4347 0.3188 0.0060 0.044 Uiso 1 d R
C14 C 0.5812(4) 0.2332(2) 0.0804(2) 0.0385(9) Uani 1 d .
H14 H 0.6385 0.2014 0.0423 0.046 Uiso 1 d R
C15 C 0.5988(3) 0.2244(2) 0.1662(2) 0.0317(7) Uani 1 d .
H15 H 0.6681 0.1846 0.1965 0.038 Uiso 1 d R
C16 C 0.6993(5) 0.4277(3) 0.1855(3) 0.0572(12) Uani 1 d .
H16 H 0.6903 0.4307 0.2432 0.069 Uiso 1 d R
C17 C 0.6178(5) 0.4792(3) 0.1255(3) 0.0601(13) Uani 1 d .
H17 H 0.5413 0.5233 0.1347 0.072 Uiso 1 d R
C18 C 0.6654(5) 0.4552(3) 0.0498(3) 0.0574(12) Uani 1 d .
H18 H 0.6278 0.4798 -0.0023 0.069 Uiso 1 d R
C19 C 0.7766(4) 0.3893(3) 0.0628(3) 0.0572(12) Uani 1 d .
H19 H 0.8291 0.3601 0.0212 0.069 Uiso 1 d R
C20 C 0.7987(4) 0.3718(3) 0.1466(3) 0.0572(12) Uani 1 d .
H20 H 0.8698 0.3294 0.1724 0.069 Uiso 1 d R
Ru1' Ru 1.06156(3) 0.334503(16) 0.858917(15) 0.02383(6) Uani 1 d .
H3 H 1.1887 0.2458 0.8927 0.045(10) Uiso 1 d R
H4 H 0.9591 0.2736 0.9268 0.043(10) Uiso 1 d R
Ru2' Ru 1.19169(3) 0.152618(17) 0.842619(15) 0.02626(6) Uani 1 d .
Ru3' Ru 0.91185(3) 0.185289(17) 0.885284(15) 0.02533(6) Uani 1 d .
Fe1' Fe 0.71831(5) 0.37588(3) 0.55692(3) 0.02510(10) Uani 1 d .
P1' P 1.01637(8) 0.23666(5) 0.77008(5) 0.02182(16) Uani 1 d .
C1' C 0.9046(4) 0.4219(2) 0.8366(2) 0.0335(8) Uani 1 d .
O1' O 0.8079(3) 0.47095(18) 0.82733(16) 0.0541(8) Uani 1 d .
C2' C 1.1728(4) 0.3868(2) 0.7780(2) 0.0381(8) Uani 1 d .
O2' O 1.2373(3) 0.4121(2) 0.72612(18) 0.0601(8) Uani 1 d .
C3' C 1.1099(3) 0.3834(2) 0.9588(2) 0.0312(7) Uani 1 d .
O3' O 1.1324(3) 0.41177(17) 1.01590(15) 0.0451(6) Uani 1 d .
C4' C 1.3652(4) 0.1667(3) 0.7946(2) 0.0430(9) Uani 1 d .
O4' O 1.4693(3) 0.1728(2) 0.7684(2) 0.0714(10) Uani 1 d .
C5' C 1.2469(4) 0.0923(3) 0.9498(2) 0.0442(9) Uani 1 d .
O5' O 1.2756(4) 0.0542(2) 1.01033(18) 0.0745(10) Uani 1 d .
C6' C 1.1844(4) 0.0484(3) 0.7949(2) 0.0427(9) Uani 1 d .
O6' O 1.1813(4) -0.0143(2) 0.7655(2) 0.0733(10) Uani 1 d .
C7' C 0.9280(4) 0.1312(2) 0.9981(2) 0.0379(8) Uani 1 d .
O7' O 0.9355(3) 0.0984(2) 1.06230(16) 0.0621(9) Uani 1 d .
C8' C 0.8679(4) 0.0843(3) 0.8434(2) 0.0411(9) Uani 1 d .
O8' O 0.8421(4) 0.0244(2) 0.81745(19) 0.0661(9) Uani 1 d .
C9' C 0.7289(4) 0.2477(3) 0.8799(2) 0.0384(9) Uani 1 d .
O9' O 0.6224(3) 0.2864(2) 0.87526(17) 0.0605(8) Uani 1 d .
C10' C 0.9621(3) 0.2623(2) 0.66322(18) 0.0271(7) Uani 1 d .
H10C H 0.9414 0.2102 0.6427 0.033 Uiso 1 d R
H10D H 1.0349 0.2819 0.6309 0.033 Uiso 1 d R
C11' C 0.8400(3) 0.3321(2) 0.65578(17) 0.0260(7) Uani 1 d .
C12' C 0.8403(4) 0.4236(2) 0.63350(19) 0.0335(8) Uani 1 d .
H12' H 0.9188 0.4503 0.6177 0.040 Uiso 1 d R
C13' C 0.7054(4) 0.4675(2) 0.6382(2) 0.0434(10) Uani 1 d .
H13' H 0.6757 0.5295 0.6259 0.052 Uiso 1 d R
C14' C 0.6210(4) 0.4045(3) 0.6638(2) 0.0437(10) Uani 1 d .
H14' H 0.5242 0.4161 0.6716 0.052 Uiso 1 d R
C15' C 0.7040(3) 0.3204(2) 0.67448(19) 0.0332(8) Uani 1 d .
H15' H 0.6737 0.2654 0.6910 0.040 Uiso 1 d R
C16' C 0.8052(4) 0.3186(3) 0.4591(2) 0.0399(9) Uani 1 d .
H16' H 0.8931 0.2828 0.4582 0.048 Uiso 1 d R
C17' C 0.7785(4) 0.4102(3) 0.4404(2) 0.0402(9) Uani 1 d .
H17' H 0.8441 0.4480 0.4247 0.048 Uiso 1 d R
C18' C 0.6378(4) 0.4369(2) 0.4493(2) 0.0411(9) Uani 1 d .
H18' H 0.5905 0.4961 0.4409 0.049 Uiso 1 d R
C19' C 0.5779(4) 0.3619(3) 0.4737(2) 0.0412(9) Uani 1 d .
H19' H 0.4829 0.3610 0.4844 0.049 Uiso 1 d R
C20' C 0.6812(4) 0.2886(2) 0.4790(2) 0.0399(9) Uani 1 d .
H20' H 0.6697 0.2288 0.4942 0.048 Uiso 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
P P 0.1023 0.0942 '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
C2 Ru1 C1 94.52(14)
C2 Ru1 C3 96.43(15)
C1 Ru1 C3 102.26(15)
C2 Ru1 P1 95.00(10)
C1 Ru1 P1 105.78(11)
C3 Ru1 P1 148.68(12)
C2 Ru1 Ru2 95.05(10)
C1 Ru1 Ru2 156.36(11)
C3 Ru1 Ru2 98.09(11)
P1 Ru1 Ru2 51.83(2)
C2 Ru1 Ru3 145.38(10)
C1 Ru1 Ru3 100.18(10)
C3 Ru1 Ru3 110.60(11)
P1 Ru1 Ru3 50.89(2)
Ru2 Ru1 Ru3 60.944(9)
C4 Ru2 C6 93.06(16)
C4 Ru2 C5 99.73(15)
C6 Ru2 C5 102.48(17)
C4 Ru2 P1 98.58(10)
C6 Ru2 P1 108.54(12)
C5 Ru2 P1 142.82(11)
C4 Ru2 Ru1 94.74(11)
C6 Ru2 Ru1 159.50(12)
C5 Ru2 Ru1 94.85(12)
P1 Ru2 Ru1 51.51(2)
C4 Ru2 Ru3 148.36(10)
C6 Ru2 Ru3 103.96(12)
C5 Ru2 Ru3 102.28(10)
P1 Ru2 Ru3 50.91(2)
Ru1 Ru2 Ru3 61.100(11)
C8 Ru3 C9 93.61(15)
C8 Ru3 C7 100.59(15)
C9 Ru3 C7 95.21(15)
C8 Ru3 P1 95.29(11)
C9 Ru3 P1 99.56(10)
C7 Ru3 P1 157.54(11)
C8 Ru3 Ru2 97.01(11)
C9 Ru3 Ru2 148.68(10)
C7 Ru3 Ru2 111.53(12)
P1 Ru3 Ru2 50.24(2)
C8 Ru3 Ru1 144.64(11)
C9 Ru3 Ru1 97.91(10)
C7 Ru3 Ru1 111.42(11)
P1 Ru3 Ru1 49.91(2)
Ru2 Ru3 Ru1 57.956(11)
C16 Fe1 C20 40.49(19)
C16 Fe1 C11 106.28(15)
C20 Fe1 C11 123.53(17)
C16 Fe1 C15 119.91(17)
C20 Fe1 C15 106.68(16)
C11 Fe1 C15 41.05(12)
C16 Fe1 C19 67.61(18)
C20 Fe1 C19 40.25(18)
C11 Fe1 C19 161.00(18)
C15 Fe1 C19 124.92(18)
C16 Fe1 C17 40.19(19)
C20 Fe1 C17 67.52(18)
C11 Fe1 C17 120.78(17)
C15 Fe1 C17 155.53(18)
C19 Fe1 C17 66.99(19)
C16 Fe1 C12 124.42(17)
C20 Fe1 C12 160.87(18)
C11 Fe1 C12 40.91(13)
C15 Fe1 C12 68.68(14)
C19 Fe1 C12 157.34(17)
C17 Fe1 C12 108.56(16)
C16 Fe1 C18 67.49(18)
C20 Fe1 C18 67.40(18)
C11 Fe1 C18 156.52(17)
C15 Fe1 C18 161.97(18)
C19 Fe1 C18 39.72(19)
C17 Fe1 C18 39.91(19)
C12 Fe1 C18 122.52(17)
C16 Fe1 C14 155.81(19)
C20 Fe1 C14 121.29(18)
C11 Fe1 C14 68.62(13)
C15 Fe1 C14 40.74(14)
C19 Fe1 C14 109.12(16)
C17 Fe1 C14 162.72(19)
C12 Fe1 C14 68.10(14)
C18 Fe1 C14 126.38(17)
C16 Fe1 C13 162.03(19)
C20 Fe1 C13 156.50(18)
C11 Fe1 C13 68.97(13)
C15 Fe1 C13 68.62(15)
C19 Fe1 C13 122.35(16)
C17 Fe1 C13 126.20(18)
C12 Fe1 C13 40.87(13)
C18 Fe1 C13 109.57(16)
C14 Fe1 C13 40.26(15)
C10 P1 Ru1 132.06(11)
C10 P1 Ru2 138.82(10)
Ru1 P1 Ru2 76.66(3)
C10 P1 Ru3 128.64(11)
Ru1 P1 Ru3 79.20(3)
Ru2 P1 Ru3 78.85(3)
O1 C1 Ru1 179.2(3)
O2 C2 Ru1 178.9(3)
O3 C3 Ru1 177.9(3)
O4 C4 Ru2 178.6(3)
O5 C5 Ru2 177.0(3)
O6 C6 Ru2 179.0(4)
O7 C7 Ru3 176.0(3)
O8 C8 Ru3 177.0(3)
O9 C9 Ru3 178.3(3)
C11 C10 P1 109.5(2)
C12 C11 C15 107.6(3)
C12 C11 C10 126.3(3)
C15 C11 C10 126.2(3)
C12 C11 Fe1 69.80(17)
C15 C11 Fe1 69.58(18)
C10 C11 Fe1 127.0(2)
C11 C12 C13 108.5(3)
C11 C12 Fe1 69.30(18)
C13 C12 Fe1 70.15(19)
C14 C13 C12 107.4(3)
C14 C13 Fe1 69.8(2)
C12 C13 Fe1 68.99(19)
C13 C14 C15 108.7(3)
C13 C14 Fe1 69.9(2)
C15 C14 Fe1 68.93(19)
C14 C15 C11 107.9(3)
C14 C15 Fe1 70.3(2)
C11 C15 Fe1 69.37(18)
C17 C16 C20 107.8(4)
C17 C16 Fe1 70.5(2)
C20 C16 Fe1 70.0(2)
C18 C17 C16 108.3(4)
C18 C17 Fe1 70.4(2)
C16 C17 Fe1 69.3(2)
C19 C18 C17 107.9(4)
C19 C18 Fe1 69.7(2)
C17 C18 Fe1 69.7(2)
C18 C19 C20 108.5(4)
C18 C19 Fe1 70.6(2)
C20 C19 Fe1 69.5(2)
C19 C20 C16 107.5(4)
C19 C20 Fe1 70.3(2)
C16 C20 Fe1 69.6(2)
C2' Ru1' C1' 94.51(16)
C2' Ru1' C3' 102.07(14)
C1' Ru1' C3' 94.17(14)
C2' Ru1' P1' 90.46(10)
C1' Ru1' P1' 98.09(10)
C3' Ru1' P1' 161.73(10)
C2' Ru1' Ru3' 139.85(10)
C1' Ru1' Ru3' 95.69(11)
C3' Ru1' Ru3' 115.73(9)
P1' Ru1' Ru3' 49.67(2)
C2' Ru1' Ru2' 95.06(11)
C1' Ru1' Ru2' 146.35(10)
C3' Ru1' Ru2' 115.12(10)
P1' Ru1' Ru2' 49.69(2)
Ru3' Ru1' Ru2' 57.688(14)
C6' Ru2' C4' 93.41(17)
C6' Ru2' C5' 94.49(16)
C4' Ru2' C5' 101.01(17)
C6' Ru2' P1' 96.30(12)
C4' Ru2' P1' 111.92(12)
C5' Ru2' P1' 144.52(12)
C6' Ru2' Ru3' 96.12(12)
C4' Ru2' Ru3' 161.62(12)
C5' Ru2' Ru3' 93.88(12)
P1' Ru2' Ru3' 51.42(2)
C6' Ru2' Ru1' 146.58(12)
C4' Ru2' Ru1' 103.28(12)
C5' Ru2' Ru1' 110.09(11)
P1' Ru2' Ru1' 50.67(2)
Ru3' Ru2' Ru1' 61.004(9)
C8' Ru3' C9' 94.65(17)
C8' Ru3' C7' 94.50(15)
C9' Ru3' C7' 103.51(15)
C8' Ru3' P1' 95.97(11)
C9' Ru3' P1' 105.30(10)
C7' Ru3' P1' 148.34(11)
C8' Ru3' Ru2' 95.20(12)
C9' Ru3' Ru2' 155.76(11)
C7' Ru3' Ru2' 97.73(11)
P1' Ru3' Ru2' 51.62(2)
C8' Ru3' Ru1' 146.31(11)
C9' Ru3' Ru1' 99.53(12)
C7' Ru3' Ru1' 111.40(10)
P1' Ru3' Ru1' 50.84(2)
Ru2' Ru3' Ru1' 61.308(12)
C19' Fe1' C16' 67.91(15)
C19' Fe1' C18' 40.49(16)
C16' Fe1' C18' 67.66(14)
C19' Fe1' C20' 40.27(15)
C16' Fe1' C20' 40.43(15)
C18' Fe1' C20' 67.72(15)
C19' Fe1' C13' 128.01(15)
C16' Fe1' C13' 151.77(17)
C18' Fe1' C13' 107.98(15)
C20' Fe1' C13' 166.09(17)
C19' Fe1' C17' 68.05(16)
C16' Fe1' C17' 40.29(15)
C18' Fe1' C17' 40.29(15)
C20' Fe1' C17' 67.89(16)
C13' Fe1' C17' 118.07(16)
C19' Fe1' C12' 165.15(15)
C16' Fe1' C12' 118.43(15)
C18' Fe1' C12' 127.07(15)
C20' Fe1' C12' 152.72(15)
C13' Fe1' C12' 40.40(15)
C17' Fe1' C12' 107.37(15)
C19' Fe1' C11' 152.97(15)
C16' Fe1' C11' 108.16(13)
C18' Fe1' C11' 164.99(15)
C20' Fe1' C11' 119.19(14)
C13' Fe1' C11' 68.44(13)
C17' Fe1' C11' 127.33(14)
C12' Fe1' C11' 40.93(13)
C19' Fe1' C15' 119.55(16)
C16' Fe1' C15' 128.28(15)
C18' Fe1' C15' 153.22(15)
C20' Fe1' C15' 109.06(15)
C13' Fe1' C15' 68.40(15)
C17' Fe1' C15' 165.44(14)
C12' Fe1' C15' 68.40(14)
C11' Fe1' C15' 40.53(13)
C19' Fe1' C14' 108.98(16)
C16' Fe1' C14' 166.51(17)
C18' Fe1' C14' 119.17(14)
C20' Fe1' C14' 128.85(17)
C13' Fe1' C14' 40.46(16)
C17' Fe1' C14' 152.16(16)
C12' Fe1' C14' 68.03(16)
C11' Fe1' C14' 68.25(13)
C15' Fe1' C14' 40.70(14)
C10' P1' Ru3' 132.97(11)
C10' P1' Ru2' 138.32(11)
Ru3' P1' Ru2' 76.96(3)
C10' P1' Ru1' 127.30(11)
Ru3' P1' Ru1' 79.48(3)
Ru2' P1' Ru1' 79.64(3)
O1' C1' Ru1' 175.7(3)
O2' C2' Ru1' 174.1(3)
O3' C3' Ru1' 177.5(3)
O4' C4' Ru2' 177.5(4)
O5' C5' Ru2' 176.4(4)
O6' C6' Ru2' 179.2(4)
O7' C7' Ru3' 178.1(3)
O8' C8' Ru3' 179.2(3)
O9' C9' Ru3' 178.0(3)
C11' C10' P1' 110.8(2)
C15' C11' C12' 107.8(3)
C15' C11' C10' 126.1(3)
C12' C11' C10' 126.0(3)
C15' C11' Fe1' 69.88(18)
C12' C11' Fe1' 69.47(18)
C10' C11' Fe1' 129.0(2)
C13' C12' C11' 108.1(3)
C13' C12' Fe1' 69.8(2)
C11' C12' Fe1' 69.60(18)
C12' C13' C14' 108.2(3)
C12' C13' Fe1' 69.84(19)
C14' C13' Fe1' 70.0(2)
C13' C14' C15' 108.2(3)
C13' C14' Fe1' 69.5(2)
C15' C14' Fe1' 69.66(19)
C11' C15' C14' 107.8(3)
C11' C15' Fe1' 69.59(17)
C14' C15' Fe1' 69.64(19)
C17' C16' C20' 108.4(3)
C17' C16' Fe1' 70.2(2)
C20' C16' Fe1' 70.1(2)
C16' C17' C18' 107.6(3)
C16' C17' Fe1' 69.5(2)
C18' C17' Fe1' 69.7(2)
C17' C18' C19' 108.2(3)
C17' C18' Fe1' 70.0(2)
C19' C18' Fe1' 69.5(2)
C20' C19' C18' 107.9(3)
C20' C19' Fe1' 70.2(2)
C18' C19' Fe1' 70.0(2)
C19' C20' C16' 107.9(3)
C19' C20' Fe1' 69.6(2)
C16' C20' Fe1' 69.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 C2 1.894(3)
Ru1 C1 1.926(4)
Ru1 C3 1.959(4)
Ru1 P1 2.2828(9)
Ru1 Ru2 2.8379(5)
Ru1 Ru3 2.9311(5)
Ru2 C4 1.888(4)
Ru2 C6 1.904(4)
Ru2 C5 1.950(4)
Ru2 P1 2.2930(8)
Ru2 Ru3 2.9267(5)
Ru3 C8 1.907(4)
Ru3 C9 1.926(4)
Ru3 C7 1.976(4)
Ru3 P1 2.3153(9)
Fe1 C16 2.019(4)
Fe1 C20 2.024(4)
Fe1 C11 2.027(3)
Fe1 C15 2.030(3)
Fe1 C19 2.034(4)
Fe1 C17 2.035(4)
Fe1 C12 2.034(3)
Fe1 C18 2.045(4)
Fe1 C14 2.048(4)
Fe1 C13 2.049(3)
P1 C10 1.839(3)
C1 O1 1.124(4)
C2 O2 1.133(4)
C3 O3 1.129(4)
C4 O4 1.134(4)
C5 O5 1.130(4)
C6 O6 1.134(5)
C7 O7 1.122(4)
C8 O8 1.132(4)
C9 O9 1.130(4)
C10 C11 1.494(4)
C11 C12 1.419(4)
C11 C15 1.422(4)
C12 C13 1.425(5)
C13 C14 1.410(5)
C14 C15 1.420(5)
C16 C17 1.393(7)
C16 C20 1.399(6)
C17 C18 1.393(7)
C18 C19 1.386(7)
C19 C20 1.396(6)
Ru1' C2' 1.914(4)
Ru1' C1' 1.913(4)
Ru1' C3' 1.984(3)
Ru1' P1' 2.3168(8)
Ru1' Ru3' 2.9377(5)
Ru1' Ru2' 2.9463(6)
Ru2' C6' 1.883(4)
Ru2' C4' 1.920(4)
Ru2' C5' 1.958(4)
Ru2' P1' 2.2840(8)
Ru2' Ru3' 2.8386(5)
Ru3' C8' 1.892(4)
Ru3' C9' 1.922(4)
Ru3' C7' 1.958(4)
Ru3' P1' 2.2778(8)
Fe1' C19' 2.033(3)
Fe1' C16' 2.034(3)
Fe1' C18' 2.039(3)
Fe1' C20' 2.041(3)
Fe1' C13' 2.042(3)
Fe1' C17' 2.043(3)
Fe1' C12' 2.043(3)
Fe1' C11' 2.045(3)
Fe1' C15' 2.049(3)
Fe1' C14' 2.048(3)
P1' C10' 1.839(3)
C1' O1' 1.130(4)
C2' O2' 1.133(4)
C3' O3' 1.122(4)
C4' O4' 1.128(5)
C5' O5' 1.124(4)
C6' O6' 1.136(5)
C7' O7' 1.124(4)
C8' O8' 1.131(4)
C9' O9' 1.132(4)
C10' C11' 1.491(4)
C11' C15' 1.418(5)
C11' C12' 1.429(5)
C12' C13' 1.411(5)
C13' C14' 1.415(6)
C14' C15' 1.425(5)
C16' C17' 1.404(5)
C16' C20' 1.408(5)
C17' C18' 1.406(5)
C18' C19' 1.409(6)
C19' C20' 1.402(5)
