#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/32/4063287.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_4063287
loop_
_publ_author_name
'Gou Higashihara'
'Masako Terada'
'Akiko Inagaki'
'Munetaka Akita'
_publ_section_title
;
 C-C Coupling of a Permetalated Ethene, (μ4-C=C)Ru2(FeCp*)2(CO)10,
 with Alkynes, and Isolation of a Labile MeCN Adduct, (μ4-C=
 C)Ru2(FeCp*)2(CO)8(NCMe)2
;
_journal_name_full               Organometallics
_journal_page_first              439
_journal_page_last               444
_journal_paper_doi               10.1021/om0609160
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C61 H55 Fe2 O7 P Ru2 '
_chemical_formula_sum            'C61 H55 Fe2 O7 P Ru2'
_chemical_formula_weight         1244.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3265(7)
_cell_length_b                   10.2203(3)
_cell_length_c                   27.9288(9)
_cell_measurement_reflns_used    34707
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     5197.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            39113
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.60
_refine_diff_density_min         -1.64
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9310
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                9310
_reflns_number_total             11532
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_formula_sum        'C61 H55 Fe2 O7 P Ru2 '
_cod_database_code               4063287
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Ru(1) Ru 0.21394(1) 1.05117(3) 0.36504(1) 0.01980(8) Uani 1.00 d
Ru(2) Ru 0.23454(1) 0.88899(2) 0.29284(1) 0.01809(8) Uani 1.00 d
Fe(1) Fe 0.10521(3) 0.91256(5) 0.39497(2) 0.0221(1) Uani 1.00 d
Fe(2) Fe 0.22830(3) 0.98744(5) 0.46018(2) 0.0226(1) Uani 1.00 d
P(1) P 0.25251(5) 0.98371(9) 0.22145(3) 0.0219(2) Uani 1.00 d
O(01) O 0.0449(2) 1.1549(3) 0.3423(1) 0.0367(6) Uani 1.00 d
O(02) O 0.0947(2) 1.0789(3) 0.4769(1) 0.0374(6) Uani 1.00 d
O(3) O 0.3607(1) 1.1578(2) 0.3759(1) 0.0311(5) Uani 1.00 d
O(03) O 0.2140(2) 1.2683(3) 0.4399(1) 0.0382(6) Uani 1.00 d
O(04) O 0.1872(2) 1.3210(3) 0.3152(1) 0.0411(7) Uani 1.00 d
O(05) O 0.0899(1) 1.0335(3) 0.2553(1) 0.0344(6) Uani 1.00 d
O(06) O 0.1768(2) 0.6420(3) 0.2352(1) 0.0418(7) Uani 1.00 d
C(1) C 0.2055(2) 0.8723(3) 0.4011(1) 0.0204(6) Uani 1.00 d
C(01) C 0.0813(2) 1.0676(4) 0.3609(1) 0.0291(7) Uani 1.00 d
C(2) C 0.2449(2) 0.8456(3) 0.3701(1) 0.0185(6) Uani 1.00 d
C(02) C 0.1277(2) 1.0220(4) 0.4555(1) 0.0289(7) Uani 1.00 d
C(03) C 0.2195(2) 1.1599(4) 0.4295(1) 0.0278(7) Uani 1.00 d
C(3) C 0.3224(2) 1.0603(3) 0.3675(1) 0.0212(6) Uani 1.00 d
C(04) C 0.1984(2) 1.2206(4) 0.3333(1) 0.0275(7) Uani 1.00 d
C(05) C 0.1471(2) 0.9900(4) 0.2776(1) 0.0271(7) Uani 1.00 d
C(06) C 0.2017(2) 0.7349(4) 0.2572(1) 0.0275(7) Uani 1.00 d
C(11) C 0.3178(2) 0.8196(3) 0.3693(1) 0.0185(6) Uani 1.00 d
C(12) C 0.3509(2) 0.9313(3) 0.3559(1) 0.0199(6) Uani 1.00 d
C(20) C -0.0072(2) 0.8776(4) 0.3851(1) 0.0324(8) Uani 1.00 d
C(21) C 0.0069(2) 0.8361(4) 0.3393(1) 0.0295(8) Uani 1.00 d
C(22) C 0.0597(2) 0.7361(4) 0.3532(1) 0.0289(8) Uani 1.00 d
C(23) C 0.0795(2) 0.7135(4) 0.4066(1) 0.0299(7) Uani 1.00 d
C(24) C 0.0357(2) 0.7987(4) 0.4254(1) 0.0306(8) Uani 1.00 d
C(25) C -0.0622(2) 0.9769(5) 0.3881(2) 0.043(1) Uani 1.00 d
C(26) C -0.0357(2) 0.8817(5) 0.2866(2) 0.043(1) Uani 1.00 d
C(27) C 0.0839(2) 0.6561(5) 0.3173(2) 0.0398(9) Uani 1.00 d
C(28) C 0.1291(2) 0.6065(4) 0.4352(2) 0.0414(10) Uani 1.00 d
C(29) C 0.0278(3) 0.7963(5) 0.4768(2) 0.043(1) Uani 1.00 d
C(30) C 0.3433(2) 0.9479(4) 0.5013(1) 0.0299(8) Uani 1.00 d
C(31) C 0.3240(2) 1.0742(4) 0.5140(1) 0.0326(8) Uani 1.00 d
C(32) C 0.2680(2) 1.0600(4) 0.5365(1) 0.0318(8) Uani 1.00 d
C(33) C 0.2526(2) 0.9241(4) 0.5369(1) 0.0304(8) Uani 1.00 d
C(34) C 0.2993(2) 0.8547(4) 0.5155(1) 0.0301(8) Uani 1.00 d
C(35) C 0.4088(2) 0.9191(6) 0.4857(2) 0.048(1) Uani 1.00 d
C(36) C 0.3651(3) 1.1964(5) 0.5108(2) 0.052(1) Uani 1.00 d
C(37) C 0.2369(3) 1.1674(5) 0.5594(2) 0.050(1) Uani 1.00 d
C(38) C 0.2047(2) 0.8647(5) 0.5635(2) 0.045(1) Uani 1.00 d
C(39) C 0.3095(3) 0.7101(5) 0.5148(2) 0.046(1) Uani 1.00 d
C(41) C 0.1739(2) 0.9734(3) 0.1619(1) 0.0253(7) Uani 1.00 d
C(42) C 0.1093(2) 0.9089(4) 0.1592(1) 0.0317(8) Uani 1.00 d
C(43) C 0.0505(2) 0.9016(4) 0.1135(2) 0.0393(9) Uani 1.00 d
C(44) C 0.0570(3) 0.9603(5) 0.0702(1) 0.044(1) Uani 1.00 d
C(45) C 0.1213(3) 1.0216(4) 0.0724(1) 0.0403(10) Uani 1.00 d
C(46) C 0.1801(2) 1.0275(4) 0.1173(1) 0.0339(8) Uani 1.00 d
C(51) C 0.2735(2) 1.1570(4) 0.2285(1) 0.0251(7) Uani 1.00 d
C(52) C 0.3409(2) 1.1951(4) 0.2642(1) 0.0311(8) Uani 1.00 d
C(53) C 0.3592(2) 1.3267(4) 0.2732(2) 0.0364(8) Uani 1.00 d
C(54) C 0.3106(3) 1.4211(4) 0.2470(2) 0.0398(9) Uani 1.00 d
C(55) C 0.2439(3) 1.3852(4) 0.2118(2) 0.0407(10) Uani 1.00 d
C(56) C 0.2248(2) 1.2537(4) 0.2026(1) 0.0322(8) Uani 1.00 d
C(61) C 0.3252(2) 0.9186(4) 0.1988(1) 0.0272(7) Uani 1.00 d
C(62) C 0.3276(2) 0.7837(4) 0.1939(1) 0.0335(8) Uani 1.00 d
C(63) C 0.3792(3) 0.7253(5) 0.1762(2) 0.0427(10) Uani 1.00 d
C(64) C 0.4283(3) 0.8038(5) 0.1620(2) 0.047(1) Uani 1.00 d
C(65) C 0.4257(3) 0.9377(5) 0.1661(2) 0.049(1) Uani 1.00 d
C(66) C 0.3742(2) 0.9953(4) 0.1848(2) 0.0386(9) Uani 1.00 d
C(111) C 0.3529(2) 0.6879(3) 0.3843(1) 0.0208(6) Uani 1.00 d
C(112) C 0.3101(2) 0.5773(4) 0.3773(1) 0.0294(7) Uani 1.00 d
C(113) C 0.3416(3) 0.4562(4) 0.3947(2) 0.0398(9) Uani 1.00 d
C(114) C 0.4170(2) 0.4453(4) 0.4196(2) 0.0388(9) Uani 1.00 d
C(115) C 0.4606(2) 0.5560(4) 0.4272(2) 0.0339(8) Uani 1.00 d
C(116) C 0.4289(2) 0.6773(3) 0.4093(1) 0.0270(7) Uani 1.00 d
C(121) C 0.4223(2) 0.9200(3) 0.3466(1) 0.0227(6) Uani 1.00 d
C(122) C 0.4316(2) 0.8255(4) 0.3133(1) 0.0266(7) Uani 1.00 d
C(123) C 0.4999(2) 0.8045(4) 0.3072(2) 0.0363(9) Uani 1.00 d
C(124) C 0.5598(2) 0.8753(5) 0.3358(2) 0.0387(9) Uani 1.00 d
C(125) C 0.5521(2) 0.9698(4) 0.3689(1) 0.0327(8) Uani 1.00 d
C(126) C 0.4835(2) 0.9942(4) 0.3742(1) 0.0253(7) Uani 1.00 d
H(1) H -0.0424 1.0271 0.4187 0.0430 Uiso 1.00 calc
H(2) H -0.1062 0.9335 0.3882 0.0430 Uiso 1.00 calc
H(3) H -0.0735 1.0343 0.3593 0.0430 Uiso 1.00 calc
H(4) H -0.0479 0.9725 0.2875 0.0429 Uiso 1.00 calc
H(5) H -0.0800 0.8313 0.2735 0.0429 Uiso 1.00 calc
H(6) H -0.0066 0.8705 0.2650 0.0429 Uiso 1.00 calc
H(7) H 0.0571 0.5752 0.3106 0.0398 Uiso 1.00 calc
H(8) H 0.1355 0.6382 0.3319 0.0398 Uiso 1.00 calc
H(9) H 0.0747 0.7033 0.2860 0.0398 Uiso 1.00 calc
H(10) H 0.1037 0.5242 0.4277 0.0414 Uiso 1.00 calc
H(11) H 0.1435 0.6234 0.4711 0.0414 Uiso 1.00 calc
H(12) H 0.1721 0.6029 0.4253 0.0414 Uiso 1.00 calc
H(13) H 0.0278 0.8841 0.4889 0.0425 Uiso 1.00 calc
H(14) H 0.0681 0.7487 0.5000 0.0425 Uiso 1.00 calc
H(15) H -0.0175 0.7541 0.4747 0.0425 Uiso 1.00 calc
H(16) H 0.4049 0.8321 0.4721 0.0485 Uiso 1.00 calc
H(17) H 0.4528 0.9261 0.5148 0.0485 Uiso 1.00 calc
H(18) H 0.4109 0.9808 0.4603 0.0485 Uiso 1.00 calc
H(19) H 0.4112 1.1976 0.5382 0.0517 Uiso 1.00 calc
H(20) H 0.3366 1.2714 0.5134 0.0517 Uiso 1.00 calc
H(21) H 0.3737 1.1985 0.4789 0.0517 Uiso 1.00 calc
H(22) H 0.2700 1.1865 0.5928 0.0504 Uiso 1.00 calc
H(23) H 0.1904 1.1403 0.5613 0.0504 Uiso 1.00 calc
H(24) H 0.2303 1.2442 0.5385 0.0504 Uiso 1.00 calc
H(25) H 0.1600 0.9146 0.5558 0.0448 Uiso 1.00 calc
H(26) H 0.2299 0.8661 0.5996 0.0448 Uiso 1.00 calc
H(27) H 0.1932 0.7763 0.5523 0.0448 Uiso 1.00 calc
H(28) H 0.2683 0.6668 0.5198 0.0464 Uiso 1.00 calc
H(29) H 0.3537 0.6857 0.5416 0.0464 Uiso 1.00 calc
H(30) H 0.3131 0.6842 0.4827 0.0464 Uiso 1.00 calc
H(31) H 0.1050 0.8676 0.1887 0.0383 Uiso 1.00 calc
H(32) H 0.0063 0.8566 0.1115 0.0471 Uiso 1.00 calc
H(33) H 0.0167 0.9573 0.0391 0.0526 Uiso 1.00 calc
H(34) H 0.1241 1.0625 0.0424 0.0481 Uiso 1.00 calc
H(35) H 0.2252 1.0669 0.1177 0.0412 Uiso 1.00 calc
H(36) H 0.3749 1.1288 0.2825 0.0370 Uiso 1.00 calc
H(37) H 0.4054 1.3517 0.2981 0.0430 Uiso 1.00 calc
H(38) H 0.3239 1.5108 0.2531 0.0481 Uiso 1.00 calc
H(39) H 0.2104 1.4511 0.1930 0.0478 Uiso 1.00 calc
H(40) H 0.1779 1.2296 0.1794 0.0394 Uiso 1.00 calc
H(41) H 0.2934 0.7299 0.2027 0.0391 Uiso 1.00 calc
H(42) H 0.3805 0.6328 0.1733 0.0513 Uiso 1.00 calc
H(43) H 0.4638 0.7628 0.1501 0.0548 Uiso 1.00 calc
H(44) H 0.4594 0.9914 0.1560 0.0586 Uiso 1.00 calc
H(45) H 0.3727 1.0895 0.1878 0.0462 Uiso 1.00 calc
H(46) H 0.2582 0.5839 0.3607 0.0354 Uiso 1.00 calc
H(47) H 0.3108 0.3798 0.3899 0.0469 Uiso 1.00 calc
H(48) H 0.4385 0.3612 0.4310 0.0460 Uiso 1.00 calc
H(49) H 0.5125 0.5489 0.4444 0.0399 Uiso 1.00 calc
H(50) H 0.4594 0.7536 0.4140 0.0328 Uiso 1.00 calc
H(51) H 0.3904 0.7734 0.2941 0.0325 Uiso 1.00 calc
H(52) H 0.5039 0.7413 0.2829 0.0439 Uiso 1.00 calc
H(53) H 0.6069 0.8577 0.3328 0.0452 Uiso 1.00 calc
H(54) H 0.5940 1.0199 0.3891 0.0408 Uiso 1.00 calc
H(55) H 0.4781 1.0624 0.3964 0.0309 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, 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_publ_flag
Ru(2) Ru(1) Fe(1) 102.49(1) yes
Ru(2) Ru(1) Fe(2) 126.51(2) yes
Ru(2) Ru(1) C(1) 83.15(10) yes
Ru(2) Ru(1) C(2) 50.13(9) yes
Ru(2) Ru(1) C(03) 168.06(9) yes
Ru(2) Ru(1) C(3) 69.94(9) yes
Ru(2) Ru(1) C(04) 104.2(1) yes
Fe(1) Ru(1) Fe(2) 55.34(2) yes
Fe(1) Ru(1) C(1) 42.12(9) yes
Fe(1) Ru(1) C(2) 73.62(10) yes
Fe(1) Ru(1) C(03) 81.0(1) yes
Fe(1) Ru(1) C(3) 147.04(9) yes
Fe(1) Ru(1) C(04) 124.1(1) yes
Fe(2) Ru(1) C(1) 46.61(9) yes
Fe(2) Ru(1) C(2) 76.38(9) yes
Fe(2) Ru(1) C(03) 46.4(1) yes
Fe(2) Ru(1) C(3) 102.27(9) yes
Fe(2) Ru(1) C(04) 129.0(1) yes
C(1) Ru(1) C(2) 36.8(1) yes
C(1) Ru(1) C(03) 92.3(1) yes
C(1) Ru(1) C(3) 105.1(1) yes
C(1) Ru(1) C(04) 166.1(2) yes
C(2) Ru(1) C(03) 121.6(1) yes
C(2) Ru(1) C(3) 77.8(1) yes
C(2) Ru(1) C(04) 153.7(2) yes
C(03) Ru(1) C(3) 100.9(1) yes
C(03) Ru(1) C(04) 82.7(2) yes
C(3) Ru(1) C(04) 88.6(1) yes
Ru(1) Ru(2) P(1) 118.39(2) yes
Ru(1) Ru(2) C(2) 51.14(8) yes
Ru(1) Ru(2) C(05) 60.0(1) yes
Ru(1) Ru(2) C(06) 143.1(1) yes
Ru(1) Ru(2) C(11) 74.58(8) yes
Ru(1) Ru(2) C(12) 71.36(9) yes
P(1) Ru(2) C(2) 161.82(8) yes
P(1) Ru(2) C(05) 87.7(1) yes
P(1) Ru(2) C(06) 90.9(1) yes
P(1) Ru(2) C(11) 131.00(9) yes
P(1) Ru(2) C(12) 100.45(9) yes
C(2) Ru(2) C(05) 96.5(1) yes
C(2) Ru(2) C(06) 105.3(1) yes
C(2) Ru(2) C(11) 37.5(1) yes
C(2) Ru(2) C(12) 63.1(1) yes
C(05) Ru(2) C(06) 102.8(1) yes
C(05) Ru(2) C(11) 131.6(1) yes
C(05) Ru(2) C(12) 127.8(1) yes
C(06) Ru(2) C(11) 104.0(1) yes
C(06) Ru(2) C(12) 128.1(1) yes
C(11) Ru(2) C(12) 35.1(1) yes
Ru(1) Fe(1) Fe(2) 57.95(2) yes
Ru(1) Fe(1) C(1) 47.4(1) yes
Ru(1) Fe(1) C(01) 60.2(1) yes
Ru(1) Fe(1) C(02) 89.8(1) yes
Ru(1) Fe(1) C(20) 149.1(1) yes
Ru(1) Fe(1) C(21) 121.4(1) yes
Ru(1) Fe(1) C(22) 117.2(1) yes
Ru(1) Fe(1) C(23) 137.7(1) yes
Ru(1) Fe(1) C(24) 172.53(9) yes
Fe(2) Fe(1) C(1) 48.77(9) yes
Fe(2) Fe(1) C(01) 97.0(1) yes
Fe(2) Fe(1) C(02) 48.2(1) yes
Fe(2) Fe(1) C(20) 143.3(1) yes
Fe(2) Fe(1) C(21) 175.3(1) yes
Fe(2) Fe(1) C(22) 137.60(9) yes
Fe(2) Fe(1) C(23) 112.34(9) yes
Fe(2) Fe(1) C(24) 115.54(9) yes
C(1) Fe(1) C(01) 107.6(2) yes
C(1) Fe(1) C(02) 96.9(1) yes
C(1) Fe(1) C(20) 157.9(2) yes
C(1) Fe(1) C(21) 126.9(1) yes
C(1) Fe(1) C(22) 94.8(1) yes
C(1) Fe(1) C(23) 93.5(1) yes
C(1) Fe(1) C(24) 126.1(1) yes
C(01) Fe(1) C(02) 84.1(2) yes
C(01) Fe(1) C(20) 90.5(2) yes
C(01) Fe(1) C(21) 86.1(2) yes
C(01) Fe(1) C(22) 117.1(1) yes
C(01) Fe(1) C(23) 150.6(1) yes
C(01) Fe(1) C(24) 126.3(2) yes
C(02) Fe(1) C(20) 97.5(2) yes
C(02) Fe(1) C(21) 136.0(2) yes
C(02) Fe(1) C(22) 151.2(2) yes
C(02) Fe(1) C(23) 114.1(2) yes
C(02) Fe(1) C(24) 87.5(2) yes
C(20) Fe(1) C(21) 39.8(2) yes
C(20) Fe(1) C(22) 65.1(2) yes
C(20) Fe(1) C(23) 65.3(2) yes
C(20) Fe(1) C(24) 38.3(1) yes
C(21) Fe(1) C(22) 37.9(1) yes
C(21) Fe(1) C(23) 64.7(1) yes
C(21) Fe(1) C(24) 64.8(1) yes
C(22) Fe(1) C(23) 38.7(1) yes
C(22) Fe(1) C(24) 64.4(2) yes
C(23) Fe(1) C(24) 38.8(2) yes
Ru(1) Fe(2) Fe(1) 66.71(2) yes
Ru(1) Fe(2) C(1) 52.0(1) yes
Ru(1) Fe(2) C(02) 97.0(1) yes
Ru(1) Fe(2) C(03) 51.1(1) yes
Ru(1) Fe(2) C(30) 108.7(1) yes
Ru(1) Fe(2) C(31) 112.0(1) yes
Ru(1) Fe(2) C(32) 142.4(1) yes
Ru(1) Fe(2) C(33) 172.7(1) yes
Ru(1) Fe(2) C(34) 134.1(1) yes
Fe(1) Fe(2) C(1) 48.05(10) yes
Fe(1) Fe(2) C(02) 48.6(1) yes
Fe(1) Fe(2) C(03) 91.95(10) yes
Fe(1) Fe(2) C(30) 148.9(1) yes
Fe(1) Fe(2) C(31) 172.5(1) yes
Fe(1) Fe(2) C(32) 138.0(1) yes
Fe(1) Fe(2) C(33) 117.3(1) yes
Fe(1) Fe(2) C(34) 122.1(1) yes
C(1) Fe(2) C(02) 96.6(1) yes
C(1) Fe(2) C(03) 102.2(1) yes
C(1) Fe(2) C(30) 103.6(1) yes
C(1) Fe(2) C(31) 137.6(2) yes
C(1) Fe(2) C(32) 162.5(1) yes
C(1) Fe(2) C(33) 125.2(2) yes
C(1) Fe(2) C(34) 97.7(1) yes
C(02) Fe(2) C(03) 82.4(2) yes
C(02) Fe(2) C(30) 153.7(1) yes
C(02) Fe(2) C(31) 125.6(2) yes
C(02) Fe(2) C(32) 91.2(2) yes
C(02) Fe(2) C(33) 90.1(2) yes
C(02) Fe(2) C(34) 123.0(2) yes
C(03) Fe(2) C(30) 109.0(2) yes
C(03) Fe(2) C(31) 82.0(1) yes
C(03) Fe(2) C(32) 94.3(1) yes
C(03) Fe(2) C(33) 132.5(2) yes
C(03) Fe(2) C(34) 145.5(1) yes
C(30) Fe(2) C(31) 38.5(2) yes
C(30) Fe(2) C(32) 64.9(1) yes
C(30) Fe(2) C(33) 64.6(1) yes
C(30) Fe(2) C(34) 38.2(2) yes
C(31) Fe(2) C(32) 38.9(2) yes
C(31) Fe(2) C(33) 64.8(2) yes
C(31) Fe(2) C(34) 64.4(1) yes
C(32) Fe(2) C(33) 38.8(2) yes
C(32) Fe(2) C(34) 65.0(1) yes
C(33) Fe(2) C(34) 38.8(2) yes
Ru(2) P(1) C(41) 115.6(1) yes
Ru(2) P(1) C(51) 113.7(1) yes
Ru(2) P(1) C(61) 119.3(1) yes
C(41) P(1) C(51) 104.0(1) yes
C(41) P(1) C(61) 99.3(2) yes
C(51) P(1) C(61) 102.8(2) yes
Ru(1) C(1) Fe(1) 90.5(1) yes
Ru(1) C(1) Fe(2) 81.4(1) yes
Ru(1) C(1) C(2) 73.9(2) yes
Fe(1) C(1) Fe(2) 83.2(1) yes
Fe(1) C(1) C(2) 138.3(2) yes
Fe(2) C(1) C(2) 130.0(2) yes
Fe(1) C(01) O(01) 157.0(4) yes
Ru(1) C(2) Ru(2) 78.7(1) yes
Ru(1) C(2) C(1) 69.3(2) yes
Ru(1) C(2) C(11) 115.2(2) yes
Ru(2) C(2) C(1) 135.7(2) yes
Ru(2) C(2) C(11) 77.6(2) yes
C(1) C(2) C(11) 143.8(3) yes
Fe(1) C(02) Fe(2) 83.2(2) yes
Fe(1) C(02) O(02) 136.8(3) yes
Fe(2) C(02) O(02) 139.9(3) yes
Ru(1) C(03) Fe(2) 82.5(1) yes
Ru(1) C(03) O(03) 138.0(3) yes
Fe(2) C(03) O(03) 139.2(3) yes
Ru(1) C(3) O(3) 125.8(3) yes
Ru(1) C(3) C(12) 113.1(2) yes
O(3) C(3) C(12) 121.1(3) yes
Ru(1) C(04) O(04) 177.7(4) yes
Ru(2) C(05) O(05) 160.6(3) yes
Ru(2) C(06) O(06) 175.3(4) yes
Ru(2) C(11) C(2) 64.9(2) yes
Ru(2) C(11) C(12) 75.2(2) yes
Ru(2) C(11) C(111) 129.9(2) yes
C(2) C(11) C(12) 112.6(3) yes
C(2) C(11) C(111) 120.8(3) yes
C(12) C(11) C(111) 126.5(3) yes
Ru(2) C(12) C(3) 89.7(2) yes
Ru(2) C(12) C(11) 69.7(2) yes
Ru(2) C(12) C(121) 123.7(2) yes
C(3) C(12) C(11) 114.8(3) yes
C(3) C(12) C(121) 122.1(3) yes
C(11) C(12) C(121) 120.5(3) yes
Fe(1) C(20) C(21) 71.2(2) yes
Fe(1) C(20) C(24) 71.9(2) yes
Fe(1) C(20) C(25) 126.5(3) yes
C(21) C(20) C(24) 107.4(4) yes
C(21) C(20) C(25) 126.4(3) yes
C(24) C(20) C(25) 125.9(4) yes
Fe(1) C(21) C(20) 69.0(2) yes
Fe(1) C(21) C(22) 71.5(2) yes
Fe(1) C(21) C(26) 130.9(3) yes
C(20) C(21) C(22) 107.7(3) yes
C(20) C(21) C(26) 124.6(4) yes
C(22) C(21) C(26) 127.3(4) yes
Fe(1) C(22) C(21) 70.6(2) yes
Fe(1) C(22) C(23) 69.7(2) yes
Fe(1) C(22) C(27) 131.2(3) yes
C(21) C(22) C(23) 108.7(3) yes
C(21) C(22) C(27) 125.4(3) yes
C(23) C(22) C(27) 125.6(3) yes
Fe(1) C(23) C(22) 71.6(2) yes
Fe(1) C(23) C(24) 71.0(2) yes
Fe(1) C(23) C(28) 129.4(3) yes
C(22) C(23) C(24) 107.5(3) yes
C(22) C(23) C(28) 125.0(4) yes
C(24) C(23) C(28) 126.9(4) yes
Fe(1) C(24) C(20) 69.8(2) yes
Fe(1) C(24) C(23) 70.2(2) yes
Fe(1) C(24) C(29) 131.7(3) yes
C(20) C(24) C(23) 108.6(4) yes
C(20) C(24) C(29) 123.7(4) yes
C(23) C(24) C(29) 127.3(3) yes
Fe(2) C(30) C(31) 69.8(2) yes
Fe(2) C(30) C(34) 70.7(2) yes
Fe(2) C(30) C(35) 134.2(2) yes
C(31) C(30) C(34) 108.0(4) yes
C(31) C(30) C(35) 124.6(4) yes
C(34) C(30) C(35) 126.3(4) yes
Fe(2) C(31) C(30) 71.7(2) yes
Fe(2) C(31) C(32) 70.4(2) yes
Fe(2) C(31) C(36) 130.8(3) yes
C(30) C(31) C(32) 108.5(4) yes
C(30) C(31) C(36) 123.6(4) yes
C(32) C(31) C(36) 127.2(4) yes
Fe(2) C(32) C(31) 70.7(2) yes
Fe(2) C(32) C(33) 70.3(2) yes
Fe(2) C(32) C(37) 128.2(2) yes
C(31) C(32) C(33) 107.2(4) yes
C(31) C(32) C(37) 125.9(4) yes
C(33) C(32) C(37) 126.7(4) yes
Fe(2) C(33) C(32) 70.8(2) yes
Fe(2) C(33) C(34) 71.7(2) yes
Fe(2) C(33) C(38) 131.1(2) yes
C(32) C(33) C(34) 108.5(4) yes
C(32) C(33) C(38) 124.6(4) yes
C(34) C(33) C(38) 126.1(4) yes
Fe(2) C(34) C(30) 71.1(2) yes
Fe(2) C(34) C(33) 69.5(2) yes
Fe(2) C(34) C(39) 131.8(2) yes
C(30) C(34) C(33) 107.8(4) yes
C(30) C(34) C(39) 124.5(4) yes
C(33) C(34) C(39) 127.1(4) yes
P(1) C(41) C(42) 122.0(3) yes
P(1) C(41) C(46) 119.3(3) yes
C(42) C(41) C(46) 118.7(3) yes
C(41) C(42) C(43) 120.9(4) yes
C(42) C(43) C(44) 119.2(4) yes
C(43) C(44) C(45) 120.0(3) yes
C(44) C(45) C(46) 121.1(4) yes
C(41) C(46) C(45) 120.0(4) yes
P(1) C(51) C(52) 118.0(3) yes
P(1) C(51) C(56) 123.4(3) yes
C(52) C(51) C(56) 118.5(3) yes
C(51) C(52) C(53) 121.0(3) yes
C(52) C(53) C(54) 119.7(3) yes
C(53) C(54) C(55) 120.0(4) yes
C(54) C(55) C(56) 120.8(4) yes
C(51) C(56) C(55) 120.0(3) yes
P(1) C(61) C(62) 116.5(3) yes
P(1) C(61) C(66) 124.3(3) yes
C(62) C(61) C(66) 119.1(4) yes
C(61) C(62) C(63) 121.0(4) yes
C(62) C(63) C(64) 119.4(4) yes
C(63) C(64) C(65) 120.1(5) yes
C(64) C(65) C(66) 119.9(5) yes
C(61) C(66) C(65) 120.5(4) yes
C(11) C(111) C(112) 120.2(3) yes
C(11) C(111) C(116) 120.5(3) yes
C(112) C(111) C(116) 119.2(3) yes
C(111) C(112) C(113) 120.5(3) yes
C(112) C(113) C(114) 120.5(4) yes
C(113) C(114) C(115) 119.5(3) yes
C(114) C(115) C(116) 119.9(3) yes
C(111) C(116) C(115) 120.4(3) yes
C(12) C(121) C(122) 120.3(3) yes
C(12) C(121) C(126) 121.6(3) yes
C(122) C(121) C(126) 117.8(3) yes
C(121) C(122) C(123) 121.6(3) yes
C(122) C(123) C(124) 119.7(4) yes
C(123) C(124) C(125) 120.0(4) yes
C(124) C(125) C(126) 120.8(3) yes
C(121) C(126) C(125) 120.1(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Ru(2) 2.7405(4) yes
Ru(1) Fe(1) 2.8809(7) yes
Ru(1) Fe(2) 2.6584(6) yes
Ru(1) C(1) 2.119(3) yes
Ru(1) C(2) 2.176(3) yes
Ru(1) C(03) 2.087(4) yes
Ru(1) C(3) 2.076(4) yes
Ru(1) C(04) 1.923(4) yes
Ru(2) P(1) 2.345(1) yes
Ru(2) C(2) 2.145(3) yes
Ru(2) C(05) 1.903(4) yes
Ru(2) C(06) 1.857(4) yes
Ru(2) C(11) 2.313(3) yes
Ru(2) C(12) 2.385(3) yes
Fe(1) Fe(2) 2.5798(7) yes
Fe(1) C(1) 1.932(3) yes
Fe(1) C(01) 1.825(4) yes
Fe(1) C(02) 1.949(4) yes
Fe(1) C(20) 2.127(4) yes
Fe(1) C(21) 2.157(3) yes
Fe(1) C(22) 2.168(4) yes
Fe(1) C(23) 2.144(4) yes
Fe(1) C(24) 2.155(4) yes
Fe(2) C(1) 1.954(3) yes
Fe(2) C(02) 1.936(4) yes
Fe(2) C(03) 1.942(4) yes
Fe(2) C(30) 2.170(4) yes
Fe(2) C(31) 2.145(4) yes
Fe(2) C(32) 2.141(3) yes
Fe(2) C(33) 2.135(4) yes
Fe(2) C(34) 2.165(4) yes
P(1) C(41) 1.841(3) yes
P(1) C(51) 1.813(4) yes
P(1) C(61) 1.848(4) yes
O(01) C(01) 1.148(5) yes
O(02) C(02) 1.166(5) yes
O(3) C(3) 1.217(4) yes
O(03) C(03) 1.160(5) yes
O(04) C(04) 1.132(5) yes
O(05) C(05) 1.160(4) yes
O(06) C(06) 1.146(4) yes
C(1) C(2) 1.358(5) yes
C(2) C(11) 1.442(5) yes
C(3) C(12) 1.504(5) yes
C(11) C(12) 1.418(5) yes
C(11) C(111) 1.502(4) yes
C(12) C(121) 1.492(5) yes
C(20) C(21) 1.458(6) yes
C(20) C(24) 1.406(5) yes
C(20) C(25) 1.492(7) yes
C(21) C(22) 1.403(5) yes
C(21) C(26) 1.499(5) yes
C(22) C(23) 1.429(5) yes
C(22) C(27) 1.485(6) yes
C(23) C(24) 1.430(6) yes
C(23) C(28) 1.497(5) yes
C(24) C(29) 1.497(7) yes
C(30) C(31) 1.421(6) yes
C(30) C(34) 1.419(6) yes
C(30) C(35) 1.500(6) yes
C(31) C(32) 1.428(6) yes
C(31) C(36) 1.498(7) yes
C(32) C(33) 1.422(6) yes
C(32) C(37) 1.494(7) yes
C(33) C(34) 1.428(6) yes
C(33) C(38) 1.497(7) yes
C(34) C(39) 1.492(6) yes
C(41) C(42) 1.392(6) yes
C(41) C(46) 1.405(6) yes
C(42) C(43) 1.398(5) yes
C(43) C(44) 1.393(6) yes
C(44) C(45) 1.374(7) yes
C(45) C(46) 1.382(5) yes
C(51) C(52) 1.403(4) yes
C(51) C(56) 1.389(5) yes
C(52) C(53) 1.392(6) yes
C(53) C(54) 1.374(6) yes
C(54) C(55) 1.383(6) yes
C(55) C(56) 1.394(6) yes
C(61) C(62) 1.388(6) yes
C(61) C(66) 1.382(7) yes
C(62) C(63) 1.387(7) yes
C(63) C(64) 1.398(8) yes
C(64) C(65) 1.375(7) yes
C(65) C(66) 1.401(8) yes
C(111) C(112) 1.376(5) yes
C(111) C(116) 1.402(4) yes
C(112) C(113) 1.393(5) yes
C(113) C(114) 1.393(6) yes
C(114) C(115) 1.384(6) yes
C(115) C(116) 1.399(5) yes
C(121) C(122) 1.395(5) yes
C(121) C(126) 1.399(4) yes
C(122) C(123) 1.402(6) yes
C(123) C(124) 1.371(6) yes
C(124) C(125) 1.380(6) yes
C(125) C(126) 1.403(6) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ru(1) Ru(2) 2.7405(4) .
Ru(1) Fe(1) 2.8809(7) .
Ru(1) Fe(2) 2.6584(6) .
Fe(1) Fe(2) 2.5798(7) .
O(01) C(43) 3.579(6) 2_555
O(02) C(29) 3.311(6) 3_576
O(3) C(113) 3.138(5) 1_565
O(3) C(114) 3.227(4) 1_565
O(04) C(113) 3.362(5) 1_565
O(04) C(26) 3.386(4) 2_555
O(04) C(112) 3.570(4) 1_565
O(05) C(27) 3.520(4) 2_555
O(06) C(55) 3.093(6) 1_545
O(06) C(54) 3.365(6) 1_545
C(31) C(125) 3.374(5) 3_676
C(63) C(125) 3.360(7) 2_645
C(64) C(125) 3.573(7) 2_645
