#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:03:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179465 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/62/4336247.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_4336247
loop_
_publ_author_name
'Xiao Ma'
'Sheng-Min Hu'
'Chun-Hong Tan'
'Yong-Fan Zhang'
'Xu-Dong Zhang'
'Tian-Lu Sheng'
'Xin-Tao Wu'
_publ_contact_author_address
;
Fujian Institute of Research on the Structure of Matter,
The Chinese Academy of Sciences
;
_publ_contact_author_email       Tsheng@fjirsm.ac.cn
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_name        'Tian-Lu Sheng'
_publ_contact_author_phone       86-591-83792294
_publ_section_title
;
 From Antiferromagnetic to Ferromagnetic Interaction in Cyanido-Bridged
 Fe(III)-Ru(II)-Fe(III) Complexes by Change of the Central Diamagnetic
 Cyanido-Metal Geometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11343
_journal_page_last               11350
_journal_paper_doi               10.1021/ic401604q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C84 H74 F12 Fe2 N6 O0 P6 Ru'
_chemical_formula_weight         1794.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.316(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.325(8)
_cell_length_b                   15.251(6)
_cell_length_c                   27.224(15)
_cell_measurement_reflns_used    8765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5359
_cell_measurement_theta_min      2.1137
_cell_volume                     8001(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            'purple brown'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3655
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+28.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                5102
_reflns_number_total             6915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401604q_si_003.cif
_cod_data_source_block           1
_cod_database_code               4336247
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 0.0000 0.23460(5) 0.2500 0.0398(3) Uani 1 2 d S
Fe1 Fe -0.06855(5) 0.21549(6) 0.42764(3) 0.0436(3) Uani 1 1 d .
P1 P 0.04205(10) 0.21014(12) 0.45538(6) 0.0456(4) Uani 1 1 d .
P2 P -0.06220(9) 0.35772(12) 0.44239(7) 0.0452(4) Uani 1 1 d .
N1 N -0.0352(3) 0.2302(3) 0.3628(2) 0.0427(12) Uani 1 1 d .
C1 C -0.0209(3) 0.2340(4) 0.3230(2) 0.0389(14) Uani 1 1 d .
C2 C -0.1002(5) 0.1006(6) 0.4622(3) 0.070(2) Uani 1 1 d .
H2A H -0.0713 0.0647 0.4824 0.084 Uiso 1 1 calc R
C3 C -0.1393(4) 0.1742(6) 0.4779(3) 0.069(2) Uani 1 1 d .
H3A H -0.1406 0.1952 0.5099 0.083 Uiso 1 1 calc R
C4 C -0.1758(4) 0.2086(6) 0.4344(3) 0.064(2) Uani 1 1 d .
H4A H -0.2056 0.2566 0.4333 0.077 Uiso 1 1 calc R
C5 C -0.1597(4) 0.1589(6) 0.3943(3) 0.067(2) Uani 1 1 d .
H5A H -0.1766 0.1679 0.3618 0.081 Uiso 1 1 calc R
C6 C -0.1132(5) 0.0925(6) 0.4111(3) 0.070(2) Uani 1 1 d .
H6A H -0.0943 0.0501 0.3915 0.084 Uiso 1 1 calc R
N2 N 0.0764(3) 0.3249(4) 0.2746(2) 0.0680(19) Uani 1 1 d G
C11 C 0.0656(3) 0.4081(5) 0.2913(3) 0.115(4) Uani 1 1 d GU
H11A H 0.0218 0.4333 0.2867 0.138 Uiso 1 1 calc R
C12 C 0.1192(4) 0.4541(5) 0.3147(3) 0.102(3) Uani 1 1 d GU
H12A H 0.1118 0.5106 0.3260 0.123 Uiso 1 1 calc R
C13 C 0.1837(4) 0.4169(5) 0.3215(3) 0.108(4) Uani 1 1 d GU
H13A H 0.2201 0.4482 0.3374 0.130 Uiso 1 1 calc R
C14 C 0.1945(4) 0.3337(5) 0.3048(3) 0.120(4) Uani 1 1 d GU
H14A H 0.2383 0.3085 0.3094 0.144 Uiso 1 1 calc R
C15 C 0.1409(3) 0.2877(4) 0.2814(3) 0.089(3) Uani 1 1 d GDU
N3 N 0.0836(3) 0.1470(4) 0.2562(2) 0.074(2) Uani 1 1 d G
C16 C 0.1452(4) 0.1929(4) 0.2637(3) 0.094(3) Uani 1 1 d GDU
C17 C 0.2075(4) 0.1519(6) 0.2566(3) 0.129(5) Uani 1 1 d GU
H17A H 0.2489 0.1828 0.2617 0.154 Uiso 1 1 calc R
C18 C 0.2082(4) 0.0651(6) 0.2420(3) 0.119(4) Uani 1 1 d GU
H18A H 0.2502 0.0376 0.2372 0.143 Uiso 1 1 calc R
C19 C 0.1466(5) 0.0192(5) 0.2345(3) 0.123(4) Uani 1 1 d GU
H19A H 0.1471 -0.0391 0.2246 0.147 Uiso 1 1 calc R
C20 C 0.0843(4) 0.0602(5) 0.2416(3) 0.133(5) Uani 1 1 d GU
H20A H 0.0429 0.0293 0.2365 0.159 Uiso 1 1 calc R
C21 C 0.0701(4) 0.1882(5) 0.5215(3) 0.0532(17) Uani 1 1 d .
C22 C 0.0221(5) 0.1839(7) 0.5559(3) 0.072(2) Uani 1 1 d .
H22A H -0.0251 0.1865 0.5463 0.086 Uiso 1 1 calc R
C23 C 0.0443(6) 0.1760(7) 0.6045(3) 0.086(3) Uani 1 1 d .
H23A H 0.0119 0.1740 0.6281 0.103 Uiso 1 1 calc R
C24 C 0.1134(6) 0.1708(7) 0.6191(3) 0.085(3) Uani 1 1 d .
H24A H 0.1278 0.1672 0.6524 0.102 Uiso 1 1 calc R
C25 C 0.1615(6) 0.1711(8) 0.5843(4) 0.097(3) Uani 1 1 d .
H25A H 0.2085 0.1648 0.5937 0.116 Uiso 1 1 calc R
C26 C 0.1396(5) 0.1807(7) 0.5358(3) 0.077(3) Uani 1 1 d .
H26A H 0.1720 0.1822 0.5123 0.093 Uiso 1 1 calc R
C27 C 0.0985(4) 0.1386(5) 0.4234(3) 0.0558(18) Uani 1 1 d .
C28 C 0.0803(5) 0.0520(6) 0.4151(4) 0.074(2) Uani 1 1 d .
H28A H 0.0384 0.0323 0.4258 0.089 Uiso 1 1 calc R
C29 C 0.1210(6) -0.0064(7) 0.3920(4) 0.094(3) Uani 1 1 d .
H29A H 0.1077 -0.0648 0.3883 0.113 Uiso 1 1 calc R
C30 C 0.1834(6) 0.0235(8) 0.3740(4) 0.095(3) Uani 1 1 d .
H30A H 0.2110 -0.0147 0.3573 0.113 Uiso 1 1 calc R
C31 C 0.2024(5) 0.1056(8) 0.3810(4) 0.092(3) Uani 1 1 d .
H31A H 0.2437 0.1245 0.3691 0.110 Uiso 1 1 calc R
C32 C 0.1618(4) 0.1671(7) 0.4062(3) 0.073(2) Uani 1 1 d .
H32A H 0.1768 0.2246 0.4111 0.087 Uiso 1 1 calc R
C33 C -0.0762(4) 0.4325(5) 0.3897(3) 0.0521(17) Uani 1 1 d .
C34 C -0.0444(6) 0.5097(6) 0.3865(4) 0.080(3) Uani 1 1 d .
H34A H -0.0096 0.5255 0.4103 0.096 Uiso 1 1 calc R
C35 C -0.0634(8) 0.5687(8) 0.3464(5) 0.113(4) Uani 1 1 d .
H35A H -0.0411 0.6223 0.3438 0.136 Uiso 1 1 calc R
C36 C -0.1157(7) 0.5434(9) 0.3121(4) 0.108(4) Uani 1 1 d .
H36A H -0.1304 0.5818 0.2869 0.130 Uiso 1 1 calc R
C37 C -0.1455(6) 0.4649(7) 0.3145(3) 0.079(3) Uani 1 1 d .
H37A H -0.1788 0.4481 0.2898 0.095 Uiso 1 1 calc R
C38 C -0.1278(4) 0.4081(5) 0.3529(3) 0.060(2) Uani 1 1 d .
H38A H -0.1498 0.3541 0.3545 0.072 Uiso 1 1 calc R
C39 C -0.1207(4) 0.4056(5) 0.4849(3) 0.0547(18) Uani 1 1 d .
C40 C -0.1166(5) 0.3801(6) 0.5343(3) 0.074(2) Uani 1 1 d .
H40A H -0.0829 0.3402 0.5461 0.089 Uiso 1 1 calc R
C41 C -0.1635(6) 0.4149(8) 0.5661(3) 0.091(3) Uani 1 1 d .
H41A H -0.1601 0.3983 0.5991 0.109 Uiso 1 1 calc R
C42 C -0.2147(6) 0.4734(7) 0.5496(4) 0.085(3) Uani 1 1 d .
H42A H -0.2462 0.4948 0.5708 0.102 Uiso 1 1 calc R
C43 C -0.2179(5) 0.4979(7) 0.5035(4) 0.087(3) Uani 1 1 d .
H43A H -0.2514 0.5385 0.4925 0.105 Uiso 1 1 calc R
C44 C -0.1726(4) 0.4651(7) 0.4701(4) 0.074(2) Uani 1 1 d .
H44A H -0.1773 0.4834 0.4374 0.089 Uiso 1 1 calc R
C45 C 0.0774(4) 0.3214(5) 0.4481(3) 0.0546(18) Uani 1 1 d .
H45A H 0.1229 0.3263 0.4655 0.066 Uiso 1 1 calc R
H45B H 0.0815 0.3343 0.4136 0.066 Uiso 1 1 calc R
C46 C 0.0263(4) 0.3851(5) 0.4699(3) 0.0589(19) Uani 1 1 d .
H46A H 0.0380 0.4451 0.4622 0.071 Uiso 1 1 calc R
H46B H 0.0283 0.3789 0.5055 0.071 Uiso 1 1 calc R
P3 P 0.3594(3) 0.2557(3) 0.1901(2) 0.1415(16) Uani 1 1 d U
F1 F 0.3630(7) 0.2497(7) 0.2465(4) 0.184(4) Uani 1 1 d U
F2 F 0.3007(9) 0.3169(11) 0.1879(6) 0.254(6) Uani 1 1 d U
F3 F 0.3558(8) 0.2661(9) 0.1336(6) 0.224(5) Uani 1 1 d U
F4 F 0.3126(5) 0.1703(7) 0.1842(4) 0.162(3) Uani 1 1 d U
F5 F 0.4233(9) 0.1951(12) 0.1858(7) 0.266(7) Uani 1 1 d U
F6 F 0.4121(8) 0.3397(9) 0.1919(5) 0.222(5) Uani 1 1 d U
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ru1 C1 179.5(3) 2 .
C1 Ru1 N2 97.3(2) 2 .
C1 Ru1 N2 83.1(2) . .
C1 Ru1 N2 83.1(2) 2 2
C1 Ru1 N2 97.3(2) . 2
N2 Ru1 N2 97.7(4) . 2
C1 Ru1 N3 97.2(2) 2 2
C1 Ru1 N3 82.4(2) . 2
N2 Ru1 N3 165.4(2) . 2
N2 Ru1 N3 82.7(3) 2 2
C1 Ru1 N3 82.4(2) 2 .
C1 Ru1 N3 97.2(2) . .
N2 Ru1 N3 82.7(3) . .
N2 Ru1 N3 165.4(2) 2 .
N3 Ru1 N3 100.7(4) 2 .
N1 Fe1 C4 119.0(3) . .
N1 Fe1 C6 93.9(3) . .
C4 Fe1 C6 65.2(4) . .
N1 Fe1 C2 129.2(3) . .
C4 Fe1 C2 66.2(3) . .
C6 Fe1 C2 38.9(3) . .
N1 Fe1 C3 154.8(3) . .
C4 Fe1 C3 39.9(3) . .
C6 Fe1 C3 66.1(4) . .
C2 Fe1 C3 40.0(4) . .
N1 Fe1 C5 88.8(3) . .
C4 Fe1 C5 38.5(3) . .
C6 Fe1 C5 39.1(3) . .
C2 Fe1 C5 65.8(4) . .
C3 Fe1 C5 66.1(3) . .
N1 Fe1 P2 91.98(16) . .
C4 Fe1 P2 94.3(3) . .
C6 Fe1 P2 158.9(3) . .
C2 Fe1 P2 138.8(3) . .
C3 Fe1 P2 101.9(3) . .
C5 Fe1 P2 121.0(3) . .
N1 Fe1 P1 86.36(18) . .
C4 Fe1 P1 154.6(3) . .
C6 Fe1 P1 114.3(3) . .
C2 Fe1 P1 97.0(3) . .
C3 Fe1 P1 115.2(3) . .
C5 Fe1 P1 152.5(3) . .
P2 Fe1 P1 86.28(7) . .
C27 P1 C45 105.1(4) . .
C27 P1 C21 102.3(3) . .
C45 P1 C21 100.7(3) . .
C27 P1 Fe1 117.3(3) . .
C45 P1 Fe1 106.6(2) . .
C21 P1 Fe1 122.5(3) . .
C39 P2 C33 100.7(3) . .
C39 P2 C46 104.4(4) . .
C33 P2 C46 104.6(4) . .
C39 P2 Fe1 118.6(3) . .
C33 P2 Fe1 117.7(2) . .
C46 P2 Fe1 109.3(3) . .
C1 N1 Fe1 173.4(6) . .
N1 C1 Ru1 176.2(6) . .
C6 C2 C3 107.8(8) . .
C6 C2 Fe1 70.5(5) . .
C3 C2 Fe1 70.1(4) . .
C6 C2 H2A 126.1 . .
C3 C2 H2A 126.1 . .
Fe1 C2 H2A 125.0 . .
C4 C3 C2 106.1(8) . .
C4 C3 Fe1 69.9(4) . .
C2 C3 Fe1 70.0(4) . .
C4 C3 H3A 126.9 . .
C2 C3 H3A 126.9 . .
Fe1 C3 H3A 124.8 . .
C5 C4 C3 109.0(8) . .
C5 C4 Fe1 71.1(5) . .
C3 C4 Fe1 70.3(4) . .
C5 C4 H4A 125.5 . .
C3 C4 H4A 125.5 . .
Fe1 C4 H4A 124.8 . .
C4 C5 C6 108.2(8) . .
C4 C5 Fe1 70.5(5) . .
C6 C5 Fe1 70.2(4) . .
C4 C5 H5A 125.9 . .
C6 C5 H5A 125.9 . .
Fe1 C5 H5A 125.0 . .
C2 C6 C5 108.8(8) . .
C2 C6 Fe1 70.6(5) . .
C5 C6 Fe1 70.6(5) . .
C2 C6 H6A 125.6 . .
C5 C6 H6A 125.6 . .
Fe1 C6 H6A 124.8 . .
C15 N2 C11 120.0 . .
C15 N2 Ru1 112.6(4) . .
C11 N2 Ru1 126.4(4) . .
C12 C11 N2 120.0 . .
C12 C11 H11A 120.0 . .
N2 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
N2 C15 C14 120.0 . .
N2 C15 C16 114.9(5) . .
C14 C15 C16 125.1(5) . .
C16 N3 C20 120.0 . .
C16 N3 Ru1 109.8(4) . .
C20 N3 Ru1 127.8(4) . .
N3 C16 C17 120.0 . .
N3 C16 C15 117.3(5) . .
C17 C16 C15 122.7(5) . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
N3 C20 C19 120.0 . .
N3 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C22 C21 C26 120.0(8) . .
C22 C21 P1 120.3(6) . .
C26 C21 P1 119.7(6) . .
C23 C22 C21 119.2(9) . .
C23 C22 H22A 120.4 . .
C21 C22 H22A 120.4 . .
C24 C23 C22 121.0(9) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C25 119.8(9) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C26 C25 C24 119.3(10) . .
C26 C25 H25A 120.3 . .
C24 C25 H25A 120.3 . .
C25 C26 C21 120.7(9) . .
C25 C26 H26A 119.7 . .
C21 C26 H26A 119.7 . .
C28 C27 C32 117.2(8) . .
C28 C27 P1 119.9(6) . .
C32 C27 P1 122.9(7) . .
C29 C28 C27 123.2(9) . .
C29 C28 H28A 118.4 . .
C27 C28 H28A 118.4 . .
C28 C29 C30 119.0(10) . .
C28 C29 H29A 120.5 . .
C30 C29 H29A 120.5 . .
C31 C30 C29 119.5(10) . .
C31 C30 H30A 120.2 . .
C29 C30 H30A 120.2 . .
C30 C31 C32 122.5(10) . .
C30 C31 H31A 118.7 . .
C32 C31 H31A 118.7 . .
C27 C32 C31 118.5(9) . .
C27 C32 H32A 120.8 . .
C31 C32 H32A 120.8 . .
C34 C33 C38 119.4(7) . .
C34 C33 P2 123.9(7) . .
C38 C33 P2 116.5(6) . .
C33 C34 C35 120.5(10) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C36 C35 C34 118.1(11) . .
C36 C35 H35A 120.9 . .
C34 C35 H35A 120.9 . .
C37 C36 C35 121.1(10) . .
C37 C36 H36A 119.5 . .
C35 C36 H36A 119.5 . .
C36 C37 C38 121.1(10) . .
C36 C37 H37A 119.4 . .
C38 C37 H37A 119.4 . .
C37 C38 C33 119.6(8) . .
C37 C38 H38A 120.2 . .
C33 C38 H38A 120.2 . .
C44 C39 C40 116.7(8) . .
C44 C39 P2 122.9(6) . .
C40 C39 P2 120.3(6) . .
C39 C40 C41 119.7(10) . .
C39 C40 H40A 120.2 . .
C41 C40 H40A 120.2 . .
C42 C41 C40 121.5(10) . .
C42 C41 H41A 119.2 . .
C40 C41 H41A 119.2 . .
C43 C42 C41 118.7(9) . .
C43 C42 H42A 120.7 . .
C41 C42 H42A 120.7 . .
C42 C43 C44 122.3(11) . .
C42 C43 H43A 118.8 . .
C44 C43 H43A 118.8 . .
C39 C44 C43 121.1(9) . .
C39 C44 H44A 119.5 . .
C43 C44 H44A 119.5 . .
C46 C45 P1 106.7(5) . .
C46 C45 H45A 110.4 . .
P1 C45 H45A 110.4 . .
C46 C45 H45B 110.4 . .
P1 C45 H45B 110.4 . .
H45A C45 H45B 108.6 . .
C45 C46 P2 107.4(5) . .
C45 C46 H46A 110.2 . .
P2 C46 H46A 110.2 . .
C45 C46 H46B 110.2 . .
P2 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
F2 P3 F1 93.1(9) . .
F2 P3 F3 85.3(9) . .
F1 P3 F3 177.4(7) . .
F2 P3 F5 172.8(10) . .
F1 P3 F5 93.5(9) . .
F3 P3 F5 87.9(9) . .
F2 P3 F4 95.0(9) . .
F1 P3 F4 92.0(6) . .
F3 P3 F4 90.2(7) . .
F5 P3 F4 87.4(8) . .
F2 P3 F6 88.9(9) . .
F1 P3 F6 92.0(7) . .
F3 P3 F6 86.0(7) . .
F5 P3 F6 88.3(9) . .
F4 P3 F6 174.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 2.058(7) 2
Ru1 C1 2.058(7) .
Ru1 N2 2.093(5) .
Ru1 N2 2.093(5) 2
Ru1 N3 2.094(6) 2
Ru1 N3 2.094(6) .
Fe1 N1 1.936(6) .
Fe1 C4 2.097(8) .
Fe1 C6 2.100(8) .
Fe1 C2 2.102(8) .
Fe1 C3 2.103(7) .
Fe1 C5 2.105(7) .
Fe1 P2 2.208(2) .
Fe1 P1 2.214(2) .
P1 C27 1.812(8) .
P1 C45 1.845(7) .
P1 C21 1.870(8) .
P2 C39 1.829(7) .
P2 C33 1.837(7) .
P2 C46 1.863(7) .
N1 C1 1.140(9) .
C2 C6 1.400(12) .
C2 C3 1.437(13) .
C2 H2A 0.9300 .
C3 C4 1.432(12) .
C3 H3A 0.9300 .
C4 C5 1.385(12) .
C4 H4A 0.9300 .
C5 C6 1.408(12) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
N2 C15 1.368(4) .
N2 C11 1.369(4) .
C11 C12 1.368(4) .
C11 H11A 0.9300 .
C12 C13 1.369(4) .
C12 H12A 0.9300 .
C13 C14 1.368(4) .
C13 H13A 0.9300 .
C14 C15 1.369(4) .
C14 H14A 0.9300 .
C15 C16 1.528(7) .
N3 C16 1.383(4) .
N3 C20 1.383(4) .
C16 C17 1.383(4) .
C17 C18 1.383(4) .
C17 H17A 0.9300 .
C18 C19 1.383(4) .
C18 H18A 0.9300 .
C19 C20 1.383(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.369(11) .
C21 C26 1.375(11) .
C22 C23 1.367(11) .
C22 H22A 0.9300 .
C23 C24 1.366(14) .
C23 H23A 0.9300 .
C24 C25 1.378(15) .
C24 H24A 0.9300 .
C25 C26 1.361(13) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.381(12) .
C27 C32 1.411(11) .
C28 C29 1.372(12) .
C28 H28A 0.9300 .
C29 C30 1.412(15) .
C29 H29A 0.9300 .
C30 C31 1.315(16) .
C30 H30A 0.9300 .
C31 C32 1.429(13) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.334(12) .
C33 C38 1.409(11) .
C34 C35 1.440(14) .
C34 H34A 0.9300 .
C35 C36 1.378(17) .
C35 H35A 0.9300 .
C36 C37 1.332(16) .
C36 H36A 0.9300 .
C37 C38 1.381(11) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C44 1.389(11) .
C39 C40 1.397(11) .
C40 C41 1.406(13) .
C40 H40A 0.9300 .
C41 C42 1.380(15) .
C41 H41A 0.9300 .
C42 C43 1.305(14) .
C42 H42A 0.9300 .
C43 C44 1.403(12) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C46 1.536(11) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
P3 F2 1.467(16) .
P3 F1 1.535(11) .
P3 F3 1.540(15) .
P3 F5 1.555(18) .
P3 F4 1.586(11) .
P3 F6 1.636(14) .
