#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:03:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178632 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/43/4074355.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_4074355
loop_
_publ_author_name
'Shaw-Taberlet, Jennifer A.'
'Sinbandhit, Sourisak'
'Roisnel, Thierry'
'Hamon, Jean-René'
'Lapinte, Claude'
_publ_section_title
;
 Stereoelectronic Effects of the Arenophile (η5-Cp*)Ru+in Electron-Rich
 σ-Arylacetylide Iron Complexes Including Redox-Driven Haptotropic
 Rearrangement:  An Approach toward Readable Binary Molecular
 Memory Components
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5311
_journal_paper_doi               10.1021/om060575q
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H59 F6 Fe1 P3 Ru1'
_chemical_formula_sum            'C54 H59 Cl2 F6 Fe P3 Ru'
_chemical_formula_weight         1142.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-07-21T17:50:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.623(5)
_cell_length_b                   19.517(5)
_cell_length_c                   20.576(5)
_cell_measurement_reflns_used    65548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     10320(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.364927E-1
_diffrn_orient_matrix_UB_12      0.14388E-2
_diffrn_orient_matrix_UB_13      -0.158792E-1
_diffrn_orient_matrix_UB_21      0.120756E-1
_diffrn_orient_matrix_UB_22      0.02625
_diffrn_orient_matrix_UB_23      0.497517E-1
_diffrn_orient_matrix_UB_31      -0.60145E-2
_diffrn_orient_matrix_UB_32      0.439736E-1
_diffrn_orient_matrix_UB_33      -0.291796E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38601
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+85.5961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                6775
_reflns_number_total             10840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060575qsi20060629_105546.cif
_cod_data_source_block           js2-26
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4074355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ru1 Ru 0.477440(13) 0.194847(19) 0.48872(2) 0.02472(11) Uani 1 1 d .
Fe2 Fe 0.23460(2) 0.12899(3) 0.24742(4) 0.01945(15) Uani 1 1 d .
P1 P 0.25752(4) 0.06542(6) 0.18580(7) 0.0209(2) Uani 1 1 d .
P2 P 0.25756(4) 0.04190(6) 0.32840(7) 0.0215(2) Uani 1 1 d .
C1 C 0.29735(18) -0.0189(2) 0.3145(3) 0.0279(10) Uani 1 1 d .
H1A H 0.3284 -0.0315 0.3664 0.034 Uiso 1 1 calc R
H1B H 0.2774 -0.0603 0.2888 0.034 Uiso 1 1 calc R
C2 C 0.31305(17) 0.0130(2) 0.2638(3) 0.0259(10) Uani 1 1 d .
H2A H 0.3209 -0.0225 0.2394 0.031 Uiso 1 1 calc R
H2B H 0.3437 0.0415 0.2967 0.031 Uiso 1 1 calc R
C3 C 0.29908(17) 0.0566(2) 0.4375(3) 0.0262(10) Uani 1 1 d .
C4 C 0.31008(19) 0.1218(3) 0.4691(3) 0.0323(11) Uani 1 1 d .
H4 H 0.2962 0.1593 0.4348 0.039 Uiso 1 1 calc R
C5 C 0.3417(2) 0.1326(3) 0.5517(3) 0.0477(15) Uani 1 1 d .
H5 H 0.3488 0.1768 0.5723 0.057 Uiso 1 1 calc R
C6 C 0.3623(2) 0.0768(4) 0.6026(3) 0.0520(17) Uani 1 1 d .
H6 H 0.3838 0.0836 0.6576 0.062 Uiso 1 1 calc R
C7 C 0.3511(2) 0.0115(3) 0.5723(3) 0.0427(14) Uani 1 1 d .
H7 H 0.3647 -0.0259 0.6068 0.051 Uiso 1 1 calc R
C8 C 0.31973(18) 0.0012(3) 0.4904(3) 0.0339(12) Uani 1 1 d .
H8 H 0.3123 -0.0432 0.4703 0.041 Uiso 1 1 calc R
C9 C 0.20854(18) -0.0150(2) 0.3218(3) 0.0294(11) Uani 1 1 d .
C10 C 0.19055(19) 0.0001(3) 0.3682(3) 0.0364(12) Uani 1 1 d .
H10 H 0.2059 0.0352 0.4057 0.044 Uiso 1 1 calc R
C11 C 0.1499(2) -0.0371(3) 0.3587(4) 0.0521(16) Uani 1 1 d .
H11 H 0.1375 -0.0257 0.3887 0.062 Uiso 1 1 calc R
C12 C 0.1279(3) -0.0903(4) 0.3059(5) 0.068(2) Uani 1 1 d .
H12 H 0.1012 -0.1156 0.3006 0.081 Uiso 1 1 calc R
C13 C 0.1455(3) -0.1063(3) 0.2608(4) 0.064(2) Uani 1 1 d .
H13 H 0.1306 -0.1427 0.225 0.077 Uiso 1 1 calc R
C14 C 0.1856(2) -0.0684(3) 0.2675(3) 0.0415(13) Uani 1 1 d .
H14 H 0.1967 -0.0792 0.2357 0.05 Uiso 1 1 calc R
C15 C 0.28052(17) 0.1081(2) 0.1325(3) 0.0248(10) Uani 1 1 d .
C16 C 0.24875(19) 0.1156(2) 0.0496(3) 0.0307(11) Uani 1 1 d .
H16 H 0.2162 0.0947 0.02 0.037 Uiso 1 1 calc R
C17 C 0.2646(2) 0.1534(3) 0.0104(3) 0.0363(12) Uani 1 1 d .
H17 H 0.2425 0.1584 -0.0448 0.044 Uiso 1 1 calc R
C18 C 0.3132(2) 0.1835(3) 0.0537(4) 0.0431(14) Uani 1 1 d .
H18 H 0.324 0.2091 0.0277 0.052 Uiso 1 1 calc R
C19 C 0.3458(2) 0.1755(3) 0.1359(4) 0.0466(15) Uani 1 1 d .
H19 H 0.3788 0.195 0.1648 0.056 Uiso 1 1 calc R
C20 C 0.3297(2) 0.1388(3) 0.1751(3) 0.0357(12) Uani 1 1 d .
H20 H 0.3517 0.1345 0.2305 0.043 Uiso 1 1 calc R
C21 C 0.21566(17) -0.0021(2) 0.1145(3) 0.0250(10) Uani 1 1 d .
C22 C 0.1674(2) -0.0156(3) 0.0965(3) 0.0368(12) Uani 1 1 d .
H22 H 0.1554 0.0102 0.1207 0.044 Uiso 1 1 calc R
C23 C 0.1360(2) -0.0672(3) 0.0428(4) 0.0516(16) Uani 1 1 d .
H23 H 0.1031 -0.0752 0.0308 0.062 Uiso 1 1 calc R
C24 C 0.1538(3) -0.1064(3) 0.0077(4) 0.0510(16) Uani 1 1 d .
H24 H 0.1328 -0.1403 -0.029 0.061 Uiso 1 1 calc R
C25 C 0.2027(2) -0.0951(3) 0.0269(3) 0.0418(14) Uani 1 1 d .
H25 H 0.2151 -0.1227 0.0047 0.05 Uiso 1 1 calc R
C26 C 0.2336(2) -0.0432(2) 0.0788(3) 0.0324(11) Uani 1 1 d .
H26 H 0.2663 -0.0354 0.0902 0.039 Uiso 1 1 calc R
C27 C 0.18370(18) 0.1822(2) 0.2673(3) 0.0267(10) Uani 1 1 d .
C28 C 0.15362(17) 0.1445(2) 0.1926(3) 0.0281(10) Uani 1 1 d .
C29 C 0.16652(17) 0.1707(2) 0.1421(3) 0.0253(10) Uani 1 1 d .
C30 C 0.20627(16) 0.2221(2) 0.1855(3) 0.0252(10) Uani 1 1 d .
C31 C 0.21482(18) 0.2295(2) 0.2615(3) 0.0295(11) Uani 1 1 d .
C32 C 0.1748(2) 0.1800(3) 0.3312(3) 0.0428(14) Uani 1 1 d .
H32A H 0.1518 0.1427 0.3209 0.064 Uiso 1 1 calc R
H32B H 0.1594 0.2223 0.3314 0.064 Uiso 1 1 calc R
H32C H 0.2074 0.1735 0.3823 0.064 Uiso 1 1 calc R
C33 C 0.10940(19) 0.0970(3) 0.1704(3) 0.0391(13) Uani 1 1 d .
H33A H 0.11 0.0881 0.2168 0.059 Uiso 1 1 calc R
H33B H 0.1132 0.0547 0.1505 0.059 Uiso 1 1 calc R
H33C H 0.0769 0.1181 0.1298 0.059 Uiso 1 1 calc R
C34 C 0.13845(19) 0.1549(3) 0.0544(3) 0.0347(12) Uani 1 1 d .
H34A H 0.155 0.1788 0.034 0.052 Uiso 1 1 calc R
H34B H 0.1029 0.1694 0.026 0.052 Uiso 1 1 calc R
H34C H 0.1397 0.1065 0.0474 0.052 Uiso 1 1 calc R
C35 C 0.2300(2) 0.2650(3) 0.1540(3) 0.0375(12) Uani 1 1 d .
H35A H 0.2176 0.2497 0.1014 0.056 Uiso 1 1 calc R
H35B H 0.2672 0.2608 0.1889 0.056 Uiso 1 1 calc R
H35C H 0.2204 0.3121 0.1517 0.056 Uiso 1 1 calc R
C36 C 0.2480(2) 0.2844(3) 0.3214(3) 0.0410(14) Uani 1 1 d .
H36A H 0.2655 0.3095 0.3035 0.061 Uiso 1 1 calc R
H36B H 0.2732 0.2636 0.3722 0.061 Uiso 1 1 calc R
H36C H 0.2263 0.315 0.3266 0.061 Uiso 1 1 calc R
C37 C 0.30429(17) 0.1597(2) 0.3121(3) 0.0229(9) Uani 1 1 d .
C38 C 0.34710(16) 0.1879(2) 0.3516(3) 0.0240(10) Uani 1 1 d .
C39 C 0.39350(17) 0.2274(2) 0.3984(3) 0.0254(10) Uani 1 1 d .
C40 C 0.42451(17) 0.2441(2) 0.3705(3) 0.0275(10) Uani 1 1 d .
H40 H 0.4146 0.228 0.3208 0.033 Uiso 1 1 calc R
C41 C 0.46964(19) 0.2843(2) 0.4166(3) 0.0331(12) Uani 1 1 d .
H41 H 0.4884 0.296 0.3964 0.04 Uiso 1 1 calc R
C42 C 0.48678(17) 0.3070(2) 0.4939(3) 0.0338(12) Uani 1 1 d .
H42 H 0.5172 0.3326 0.525 0.041 Uiso 1 1 calc R
C43 C 0.4575(2) 0.2906(3) 0.5225(3) 0.0372(13) Uani 1 1 d .
H43 H 0.468 0.3068 0.5723 0.045 Uiso 1 1 calc R
C44 C 0.41213(18) 0.2498(2) 0.4772(3) 0.0295(11) Uani 1 1 d .
H44 H 0.3943 0.2374 0.4987 0.035 Uiso 1 1 calc R
C45 C 0.49588(19) 0.0964(2) 0.4626(3) 0.0312(11) Uani 1 1 d .
C46 C 0.47345(17) 0.0857(2) 0.5048(3) 0.0311(11) Uani 1 1 d .
C47 C 0.50621(18) 0.1176(2) 0.5817(3) 0.0304(11) Uani 1 1 d .
C48 C 0.54968(18) 0.1467(3) 0.5872(3) 0.0371(13) Uani 1 1 d .
C49 C 0.54356(18) 0.1337(2) 0.5142(3) 0.0345(12) Uani 1 1 d .
C50 C 0.4747(2) 0.0701(3) 0.3808(3) 0.0441(14) Uani 1 1 d .
H50A H 0.4972 0.0839 0.366 0.066 Uiso 1 1 calc R
H50B H 0.4405 0.0886 0.3433 0.066 Uiso 1 1 calc R
H50C H 0.4728 0.021 0.3806 0.066 Uiso 1 1 calc R
C51 C 0.42397(18) 0.0479(2) 0.4743(3) 0.0369(13) Uani 1 1 d .
H51A H 0.4172 0.0485 0.5141 0.055 Uiso 1 1 calc R
H51B H 0.4273 0.0013 0.4628 0.055 Uiso 1 1 calc R
H51C H 0.3957 0.0695 0.4264 0.055 Uiso 1 1 calc R
C52 C 0.4992(3) 0.1171(3) 0.6480(3) 0.0501(16) Uani 1 1 d .
H52A H 0.527 0.1424 0.6928 0.075 Uiso 1 1 calc R
H52B H 0.4998 0.0707 0.664 0.075 Uiso 1 1 calc R
H52C H 0.4665 0.1378 0.6296 0.075 Uiso 1 1 calc R
C53 C 0.5949(2) 0.1824(3) 0.6591(4) 0.060(2) Uani 1 1 d .
H53A H 0.5893 0.1848 0.7002 0.09 Uiso 1 1 calc R
H53B H 0.598 0.2279 0.6445 0.09 Uiso 1 1 calc R
H53C H 0.6262 0.1573 0.6785 0.09 Uiso 1 1 calc R
C54 C 0.5815(2) 0.1515(3) 0.4950(5) 0.0575(18) Uani 1 1 d .
H54A H 0.5678 0.1368 0.4416 0.086 Uiso 1 1 calc R
H54B H 0.6141 0.1288 0.5321 0.086 Uiso 1 1 calc R
H54C H 0.5869 0.2001 0.499 0.086 Uiso 1 1 calc R
P3 P 0.5 0.25346(18) 0.25 0.0686(8) Uani 1 2 d S
F31 F 0.5262(2) 0.1976(4) 0.2306(4) 0.163(3) Uani 1 1 d .
F32 F 0.4697(4) 0.3034(5) 0.2637(4) 0.199(5) Uani 1 1 d .
F33 F 0.54655(19) 0.2541(3) 0.3416(3) 0.1088(19) Uani 1 1 d .
P4 P 0.5 0.31778(16) 0.75 0.0774(9) Uani 1 2 d S
F41 F 0.5392(3) 0.2637(4) 0.8125(5) 0.169(3) Uani 1 1 d .
F42 F 0.5317(3) 0.3117(5) 0.7134(3) 0.181(4) Uani 1 1 d .
F43 F 0.4637(4) 0.3694(4) 0.6884(4) 0.198(4) Uani 1 1 d .
Cl1 Cl 0.0028(2) 0.0063(3) 0.9586(4) 0.127(2) Uani 0.5 1 d P
Cl2 Cl 0.0318(3) 0.0667(4) 0.8643(5) 0.157(3) Uani 0.5 1 d P
C300 C -0.0001(8) 0.0074(12) 0.8763(13) 0.116(8) Uani 0.5 1 d P
H30A H -0.0365 0.0111 0.8316 0.14 Uiso 0.5 1 calc PR
H30B H 0.012 -0.0368 0.8717 0.14 Uiso 0.5 1 calc PR
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'
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
19 0 1 0.25
-1 0 0 0.35
-1 -19 0 0.3
4 -3 -1 0.4
5 4 -1 0.35
0 1 0 0.3
-4 -3 1 0.32
-6 5 2 0.31
10 -2 1 0.2
5 -1 -5 0.45
-5 1 0 0.25
-5 1 6 0.45
1 -3 0 0.3
-5 17 -1 0.27
-8 -9 10 0.35
9 8 -10 0.35
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
C45 Ru1 C46 38.2(2) . .
C45 Ru1 C47 64.41(19) . .
C46 Ru1 C47 38.52(18) . .
C45 Ru1 C49 38.55(18) . .
C46 Ru1 C49 63.96(18) . .
C47 Ru1 C49 63.9(2) . .
C45 Ru1 C48 64.08(19) . .
C46 Ru1 C48 63.94(17) . .
C47 Ru1 C48 38.21(19) . .
C49 Ru1 C48 37.8(2) . .
C45 Ru1 C42 147.8(2) . .
C46 Ru1 C42 170.3(2) . .
C47 Ru1 C42 132.12(19) . .
C49 Ru1 C42 116.57(18) . .
C48 Ru1 C42 110.05(18) . .
C45 Ru1 C43 175.0(2) . .
C46 Ru1 C43 136.9(2) . .
C47 Ru1 C43 111.1(2) . .
C49 Ru1 C43 142.48(19) . .
C48 Ru1 C43 114.0(2) . .
C42 Ru1 C43 36.8(2) . .
C45 Ru1 C41 118.4(2) . .
C46 Ru1 C41 152.1(2) . .
C47 Ru1 C41 164.55(18) . .
C49 Ru1 C41 107.95(19) . .
C48 Ru1 C41 127.38(19) . .
C42 Ru1 C41 37.5(2) . .
C43 Ru1 C41 66.6(2) . .
C45 Ru1 C44 140.59(18) . .
C46 Ru1 C44 111.00(19) . .
C47 Ru1 C44 108.41(19) . .
C49 Ru1 C44 172.3(2) . .
C48 Ru1 C44 135.3(2) . .
C42 Ru1 C44 67.32(18) . .
C43 Ru1 C44 37.34(18) . .
C41 Ru1 C44 79.24(19) . .
C45 Ru1 C40 104.65(18) . .
C46 Ru1 C40 121.31(17) . .
C47 Ru1 C40 158.20(18) . .
C49 Ru1 C40 120.3(2) . .
C48 Ru1 C40 156.2(2) . .
C42 Ru1 C40 67.41(18) . .
C43 Ru1 C40 78.87(18) . .
C41 Ru1 C40 37.04(17) . .
C44 Ru1 C40 67.12(18) . .
C45 Ru1 C39 113.60(17) . .
C46 Ru1 C39 104.78(16) . .
C47 Ru1 C39 127.16(18) . .
C49 Ru1 C39 147.80(19) . .
C48 Ru1 C39 165.35(19) . .
C42 Ru1 C39 79.72(16) . .
C43 Ru1 C39 67.01(17) . .
C41 Ru1 C39 67.02(17) . .
C44 Ru1 C39 37.25(17) . .
C40 Ru1 C39 37.26(17) . .
C37 Fe2 C30 93.60(18) . .
C37 Fe2 C31 85.78(19) . .
C30 Fe2 C31 39.54(19) . .
C37 Fe2 C29 131.80(19) . .
C30 Fe2 C29 39.82(17) . .
C31 Fe2 C29 65.45(17) . .
C37 Fe2 C28 151.08(19) . .
C30 Fe2 C28 66.41(18) . .
C31 Fe2 C28 65.45(18) . .
C29 Fe2 C28 38.70(18) . .
C37 Fe2 C27 114.16(19) . .
C30 Fe2 C27 66.04(18) . .
C31 Fe2 C27 38.37(19) . .
C29 Fe2 C27 65.41(18) . .
C28 Fe2 C27 39.62(18) . .
C37 Fe2 P1 86.75(14) . .
C30 Fe2 P1 108.02(14) . .
C31 Fe2 P1 145.86(15) . .
C29 Fe2 P1 96.15(13) . .
C28 Fe2 P1 118.48(14) . .
C27 Fe2 P1 158.08(13) . .
C37 Fe2 P2 88.69(13) . .
C30 Fe2 P2 166.16(14) . .
C31 Fe2 P2 127.29(14) . .
C29 Fe2 P2 139.49(14) . .
C28 Fe2 P2 106.03(14) . .
C27 Fe2 P2 100.60(13) . .
P1 Fe2 P2 85.72(5) . .
C15 P1 C21 101.5(2) . .
C15 P1 C2 105.3(2) . .
C21 P1 C2 100.1(2) . .
C15 P1 Fe2 118.19(15) . .
C21 P1 Fe2 122.98(16) . .
C2 P1 Fe2 106.24(16) . .
C9 P2 C3 98.9(2) . .
C9 P2 C1 102.6(2) . .
C3 P2 C1 102.6(2) . .
C9 P2 Fe2 121.29(15) . .
C3 P2 Fe2 119.40(16) . .
C1 P2 Fe2 109.36(16) . .
C2 C1 P2 111.2(3) . .
C1 C2 P1 107.2(3) . .
C4 C3 C8 118.2(4) . .
C4 C3 P2 121.4(4) . .
C8 C3 P2 120.4(4) . .
C3 C4 C5 121.2(5) . .
C6 C5 C4 119.3(6) . .
C7 C6 C5 120.4(5) . .
C6 C7 C8 119.9(6) . .
C7 C8 C3 121.0(5) . .
C14 C9 C10 118.6(5) . .
C14 C9 P2 122.4(4) . .
C10 C9 P2 118.8(4) . .
C11 C10 C9 120.4(5) . .
C12 C11 C10 120.7(6) . .
C11 C12 C13 119.6(6) . .
C12 C13 C14 121.0(6) . .
C9 C14 C13 119.7(6) . .
C16 C15 C20 117.9(4) . .
C16 C15 P1 121.7(4) . .
C20 C15 P1 120.2(4) . .
C17 C16 C15 121.4(5) . .
C18 C17 C16 119.7(5) . .
C17 C18 C19 119.8(5) . .
C20 C19 C18 120.5(5) . .
C19 C20 C15 120.6(5) . .
C22 C21 C26 118.2(4) . .
C22 C21 P1 121.6(4) . .
C26 C21 P1 120.2(4) . .
C21 C22 C23 121.4(5) . .
C24 C23 C22 119.7(6) . .
C25 C24 C23 119.7(5) . .
C24 C25 C26 120.9(6) . .
C25 C26 C21 120.1(5) . .
C31 C27 C28 107.7(4) . .
C31 C27 C32 126.3(5) . .
C28 C27 C32 125.0(5) . .
C31 C27 Fe2 70.3(3) . .
C28 C27 Fe2 69.8(3) . .
C32 C27 Fe2 134.4(3) . .
C29 C28 C27 107.6(4) . .
C29 C28 C33 127.8(4) . .
C27 C28 C33 123.5(5) . .
C29 C28 Fe2 70.6(3) . .
C27 C28 Fe2 70.6(3) . .
C33 C28 Fe2 133.5(3) . .
C28 C29 C30 108.5(4) . .
C28 C29 C34 125.8(4) . .
C30 C29 C34 125.2(5) . .
C28 C29 Fe2 70.7(3) . .
C30 C29 Fe2 68.7(2) . .
C34 C29 Fe2 132.8(3) . .
C31 C30 C29 106.8(4) . .
C31 C30 C35 126.2(4) . .
C29 C30 C35 126.6(4) . .
C31 C30 Fe2 71.5(3) . .
C29 C30 Fe2 71.5(2) . .
C35 C30 Fe2 127.0(3) . .
C27 C31 C30 109.2(4) . .
C27 C31 C36 126.0(5) . .
C30 C31 C36 124.5(5) . .
C27 C31 Fe2 71.4(3) . .
C30 C31 Fe2 68.9(3) . .
C36 C31 Fe2 130.4(3) . .
C38 C37 Fe2 172.0(4) . .
C37 C38 C39 172.9(5) . .
C38 C39 C44 120.8(4) . .
C38 C39 C40 121.9(4) . .
C44 C39 C40 117.2(4) . .
C38 C39 Ru1 130.9(3) . .
C44 C39 Ru1 69.2(2) . .
C40 C39 Ru1 69.2(3) . .
C41 C40 C39 121.3(5) . .
C41 C40 Ru1 71.3(3) . .
C39 C40 Ru1 73.5(3) . .
C40 C41 C42 120.4(5) . .
C40 C41 Ru1 71.6(3) . .
C42 C41 Ru1 71.0(3) . .
C43 C42 C41 119.2(4) . .
C43 C42 Ru1 71.8(3) . .
C41 C42 Ru1 71.5(3) . .
C42 C43 C44 121.3(5) . .
C42 C43 Ru1 71.4(3) . .
C44 C43 Ru1 71.5(3) . .
C43 C44 C39 120.5(5) . .
C43 C44 Ru1 71.2(3) . .
C39 C44 Ru1 73.5(3) . .
C46 C45 C49 107.8(5) . .
C46 C45 C50 125.6(5) . .
C49 C45 C50 126.5(5) . .
C46 C45 Ru1 71.1(3) . .
C49 C45 Ru1 71.6(3) . .
C50 C45 Ru1 125.2(3) . .
C45 C46 C47 108.3(4) . .
C45 C46 C51 126.0(5) . .
C47 C46 C51 125.6(5) . .
C45 C46 Ru1 70.7(3) . .
C47 C46 Ru1 70.9(3) . .
C51 C46 Ru1 124.0(3) . .
C48 C47 C46 107.6(5) . .
C48 C47 C52 125.0(5) . .
C46 C47 C52 127.3(5) . .
C48 C47 Ru1 71.6(3) . .
C46 C47 Ru1 70.5(3) . .
C52 C47 Ru1 126.5(4) . .
C49 C48 C47 108.3(4) . .
C49 C48 C53 126.1(5) . .
C47 C48 C53 125.6(6) . .
C49 C48 Ru1 70.9(3) . .
C47 C48 Ru1 70.2(3) . .
C53 C48 Ru1 126.4(4) . .
C48 C49 C45 108.0(5) . .
C48 C49 C54 126.7(5) . .
C45 C49 C54 125.2(6) . .
C48 C49 Ru1 71.2(3) . .
C45 C49 Ru1 69.8(3) . .
C54 C49 Ru1 127.4(4) . .
F32 P3 F32 99.2(9) 2_655 .
F32 P3 F31 174.3(5) 2_655 2_655
F32 P3 F31 85.0(5) . 2_655
F32 P3 F31 85.0(5) 2_655 .
F32 P3 F31 174.3(5) . .
F31 P3 F31 91.0(7) 2_655 .
F32 P3 F33 91.3(4) 2_655 2_655
F32 P3 F33 88.1(4) . 2_655
F31 P3 F33 92.7(3) 2_655 2_655
F31 P3 F33 88.0(3) . 2_655
F32 P3 F33 88.1(4) 2_655 .
F32 P3 F33 91.3(4) . .
F31 P3 F33 88.0(3) 2_655 .
F31 P3 F33 92.7(3) . .
F33 P3 F33 179.1(6) 2_655 .
F43 P4 F43 95.5(6) . 2_656
F43 P4 F41 84.8(4) . 2_656
F43 P4 F41 177.4(5) 2_656 2_656
F43 P4 F41 177.4(5) . .
F43 P4 F41 84.8(4) 2_656 .
F41 P4 F41 95.2(7) 2_656 .
F43 P4 F42 94.0(5) . 2_656
F43 P4 F42 91.9(5) 2_656 2_656
F41 P4 F42 85.5(4) 2_656 2_656
F41 P4 F42 88.6(3) . 2_656
F43 P4 F42 91.9(5) . .
F43 P4 F42 94.0(5) 2_656 .
F41 P4 F42 88.6(3) 2_656 .
F41 P4 F42 85.5(4) . .
F42 P4 F42 171.3(8) 2_656 .
C300 Cl1 Cl1 170.1(9) . 5_557
Cl1 C300 Cl2 119.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C45 2.165(5) .
Ru1 C46 2.171(5) .
Ru1 C47 2.176(5) .
Ru1 C49 2.189(5) .
Ru1 C48 2.193(5) .
Ru1 C42 2.204(5) .
Ru1 C43 2.209(5) .
Ru1 C41 2.209(5) .
Ru1 C44 2.213(5) .
Ru1 C40 2.213(5) .
Ru1 C39 2.270(4) .
Fe2 C37 1.889(5) .
Fe2 C30 2.096(4) .
Fe2 C31 2.130(5) .
Fe2 C29 2.134(4) .
Fe2 C28 2.134(5) .
Fe2 C27 2.145(5) .
Fe2 P1 2.1779(13) .
Fe2 P2 2.1870(13) .
P1 C15 1.833(5) .
P1 C21 1.838(4) .
P1 C2 1.850(4) .
P2 C9 1.846(5) .
P2 C3 1.846(5) .
P2 C1 1.868(5) .
C1 C2 1.526(7) .
C3 C4 1.379(7) .
C3 C8 1.396(7) .
C4 C5 1.398(7) .
C5 C6 1.382(9) .
C6 C7 1.371(9) .
C7 C8 1.385(7) .
C9 C14 1.385(7) .
C9 C10 1.399(7) .
C10 C11 1.387(8) .
C11 C12 1.364(10) .
C12 C13 1.367(11) .
C13 C14 1.403(8) .
C15 C16 1.393(7) .
C15 C20 1.399(7) .
C16 C17 1.383(7) .
C17 C18 1.382(8) .
C18 C19 1.382(8) .
C19 C20 1.380(8) .
C21 C22 1.370(7) .
C21 C26 1.410(7) .
C22 C23 1.395(7) .
C23 C24 1.379(9) .
C24 C25 1.370(9) .
C25 C26 1.380(7) .
C27 C31 1.405(7) .
C27 C28 1.450(7) .
C27 C32 1.498(7) .
C28 C29 1.414(7) .
C28 C33 1.509(7) .
C29 C30 1.441(6) .
C29 C34 1.507(6) .
C30 C31 1.430(7) .
C30 C35 1.502(7) .
C31 C36 1.502(7) .
C37 C38 1.230(6) .
C38 C39 1.424(6) .
C39 C44 1.433(7) .
C39 C40 1.433(7) .
C40 C41 1.405(7) .
C41 C42 1.419(8) .
C42 C43 1.393(8) .
C43 C44 1.416(7) .
C45 C46 1.420(7) .
C45 C49 1.438(7) .
C45 C50 1.493(7) .
C46 C47 1.434(7) .
C46 C51 1.498(6) .
C47 C48 1.430(7) .
C47 C52 1.503(8) .
C48 C49 1.421(8) .
C48 C53 1.501(7) .
C49 C54 1.507(8) .
P3 F32 1.505(6) 2_655
P3 F32 1.505(6) .
P3 F31 1.556(6) 2_655
P3 F31 1.556(6) .
P3 F33 1.577(5) 2_655
P3 F33 1.577(5) .
P4 F43 1.498(6) .
P4 F43 1.498(6) 2_656
P4 F41 1.565(6) 2_656
P4 F41 1.565(6) .
P4 F42 1.572(6) 2_656
P4 F42 1.572(6) .
Cl1 C300 1.64(2) .
Cl1 Cl1 1.829(15) 5_557
Cl2 C300 1.65(2) .
