#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:52:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178671 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/82/4078286.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_4078286
loop_
_publ_author_name
'Tauchman, Jiří'
'Therrien, Bruno'
'Süss-Fink, Georg'
'Štěpnička, Petr'
_publ_section_title
;
 Heterodinuclear Arene Ruthenium Complexes Containing a Glycine-Derived
 Phosphinoferrocene Carboxamide: Synthesis, Molecular Structure,
 Electrochemistry, and Catalytic Oxidation Activity in Aqueous Media
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3985
_journal_paper_doi               10.1021/om3002087
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C40 H44 Fe N3 O3 P Ru, 2 P F6'
_chemical_formula_sum            'C40 H44 F12 Fe N3 O3 P3 Ru'
_chemical_formula_weight         1092.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.380(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5046(5)
_cell_length_b                   30.0795(12)
_cell_length_c                   15.1574(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.15
_cell_volume                     4738.2(4)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.1496
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61182
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.1208
_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)+(0.0578P)²+10.1615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                8353
_reflns_number_total             12824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3002087_si_002.cif
_cod_data_source_block           complex8b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4078286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.0339(13) 0.3733(5) 0.2812(17) 0.172(12) Uani 1 1 d .
H1A H 0.0686 0.4028 0.2785 0.258 Uiso 1 1 calc R
H1B H -0.0426 0.3744 0.3089 0.258 Uiso 1 1 calc R
H1C H 0.0133 0.3617 0.2219 0.258 Uiso 1 1 calc R
C2 C 0.1765(13) 0.3160(4) 0.2724(12) 0.078(4) Uani 1 1 d .
C3 C 0.2784(10) 0.2824(3) 0.3359(9) 0.063(3) Uani 1 1 d .
H3A H 0.3362 0.2995 0.3787 0.075 Uiso 1 1 calc R
H3B H 0.2316 0.2616 0.3681 0.075 Uiso 1 1 calc R
C4 C 0.3097(7) 0.2201(2) 0.2405(6) 0.0289(17) Uani 1 1 d .
C5 C 0.3913(7) 0.1999(2) 0.1779(5) 0.0264(16) Uani 1 1 d .
C6 C 0.3570(8) 0.1604(2) 0.1273(5) 0.0299(18) Uani 1 1 d .
H6 H 0.2809 0.1445 0.1261 0.036 Uiso 1 1 calc R
C7 C 0.4591(8) 0.1499(3) 0.0792(6) 0.0338(19) Uani 1 1 d .
H7 H 0.4616 0.1259 0.0407 0.041 Uiso 1 1 calc R
C8 C 0.5568(8) 0.1823(3) 0.1003(6) 0.0328(19) Uani 1 1 d .
H8 H 0.6346 0.1831 0.0779 0.039 Uiso 1 1 calc R
C9 C 0.5159(8) 0.2131(2) 0.1613(5) 0.0269(16) Uani 1 1 d .
H9 H 0.5622 0.2376 0.1859 0.032 Uiso 1 1 calc R
C10 C 0.6859(6) 0.1222(2) 0.2798(5) 0.0204(14) Uani 1 1 d .
C11 C 0.5931(7) 0.0883(2) 0.2492(5) 0.0254(16) Uani 1 1 d .
H11 H 0.6044 0.0654 0.2099 0.030 Uiso 1 1 calc R
C12 C 0.4811(7) 0.0960(3) 0.2894(6) 0.0328(19) Uani 1 1 d .
H12 H 0.4069 0.0787 0.2814 0.039 Uiso 1 1 calc R
C13 C 0.5010(7) 0.1342(3) 0.3436(6) 0.036(2) Uani 1 1 d .
H13 H 0.4422 0.1465 0.3770 0.043 Uiso 1 1 calc R
C14 C 0.6267(7) 0.1507(3) 0.3383(5) 0.0273(16) Uani 1 1 d .
H14 H 0.6641 0.1757 0.3676 0.033 Uiso 1 1 calc R
C15 C 0.8904(7) 0.1830(2) 0.3077(5) 0.0218(15) Uani 1 1 d .
C16 C 0.8524(7) 0.2195(2) 0.2517(6) 0.0286(17) Uani 1 1 d .
H16 H 0.8203 0.2148 0.1920 0.034 Uiso 1 1 calc R
C17 C 0.8630(9) 0.2623(3) 0.2861(7) 0.043(2) Uani 1 1 d .
H17 H 0.8386 0.2864 0.2490 0.051 Uiso 1 1 calc R
C18 C 0.9093(9) 0.2692(3) 0.3742(7) 0.044(2) Uani 1 1 d .
H18 H 0.9129 0.2979 0.3973 0.053 Uiso 1 1 calc R
C19 C 0.9509(10) 0.2337(3) 0.4291(7) 0.045(2) Uani 1 1 d .
H19 H 0.9857 0.2387 0.4883 0.054 Uiso 1 1 calc R
C20 C 0.9408(8) 0.1911(2) 0.3962(6) 0.0287(17) Uani 1 1 d .
H20 H 0.9681 0.1674 0.4335 0.034 Uiso 1 1 calc R
C21 C 0.8715(7) 0.1262(2) 0.1506(5) 0.0207(14) Uani 1 1 d .
C22 C 0.7904(8) 0.1005(3) 0.0890(6) 0.0319(18) Uani 1 1 d .
H22 H 0.7207 0.0858 0.1071 0.038 Uiso 1 1 calc R
C23 C 0.8127(9) 0.0967(3) 0.0019(6) 0.038(2) Uani 1 1 d .
H23 H 0.7575 0.0799 -0.0385 0.046 Uiso 1 1 calc R
C24 C 0.9161(9) 0.1178(3) -0.0251(6) 0.0344(19) Uani 1 1 d .
H24 H 0.9318 0.1147 -0.0836 0.041 Uiso 1 1 calc R
C25 C 0.9972(8) 0.1437(3) 0.0340(6) 0.0329(18) Uani 1 1 d .
H25 H 1.0662 0.1583 0.0147 0.040 Uiso 1 1 calc R
C26 C 0.9759(7) 0.1481(2) 0.1224(5) 0.0257(16) Uani 1 1 d .
H26 H 1.0306 0.1654 0.1622 0.031 Uiso 1 1 calc R
C27 C 0.7608(8) -0.0011(2) 0.2910(6) 0.0295(17) Uani 1 1 d .
C28 C 0.6634(9) -0.0349(3) 0.2675(7) 0.040(2) Uani 1 1 d .
H28A H 0.5842 -0.0257 0.2865 0.060 Uiso 1 1 calc R
H28B H 0.6914 -0.0624 0.2963 0.060 Uiso 1 1 calc R
H28C H 0.6500 -0.0391 0.2040 0.060 Uiso 1 1 calc R
C29 C 0.8115(7) 0.0955(2) 0.5003(5) 0.0256(16) Uani 1 1 d .
C30 C 0.7282(9) 0.1083(3) 0.5639(6) 0.040(2) Uani 1 1 d .
H30A H 0.7294 0.1400 0.5705 0.060 Uiso 1 1 calc R
H30B H 0.7580 0.0947 0.6205 0.060 Uiso 1 1 calc R
H30C H 0.6420 0.0986 0.5431 0.060 Uiso 1 1 calc R
C31 C 1.1163(7) 0.0276(3) 0.2872(5) 0.0277(17) Uani 1 1 d .
C32 C 1.1298(7) 0.0175(3) 0.3803(6) 0.0331(19) Uani 1 1 d .
H32 H 1.1206 -0.0117 0.3988 0.040 Uiso 1 1 calc R
C33 C 1.1563(7) 0.0506(3) 0.4426(5) 0.0303(18) Uani 1 1 d .
H33 H 1.1631 0.0434 0.5027 0.036 Uiso 1 1 calc R
C34 C 1.1738(7) 0.0960(3) 0.4177(5) 0.0274(17) Uani 1 1 d .
C35 C 1.1591(7) 0.1054(2) 0.3272(6) 0.0278(17) Uani 1 1 d .
H35 H 1.1674 0.1347 0.3091 0.033 Uiso 1 1 calc R
C36 C 1.1318(7) 0.0721(3) 0.2619(5) 0.0285(16) Uani 1 1 d .
H36 H 1.1241 0.0795 0.2018 0.034 Uiso 1 1 calc R
C37 C 1.0930(8) -0.0102(3) 0.2198(6) 0.0330(18) Uani 1 1 d .
H37 H 1.0407 -0.0326 0.2448 0.040 Uiso 1 1 calc R
C38 C 1.2239(9) -0.0314(3) 0.2129(7) 0.046(2) Uani 1 1 d .
H38A H 1.2750 -0.0110 0.1841 0.069 Uiso 1 1 calc R
H38B H 1.2114 -0.0583 0.1787 0.069 Uiso 1 1 calc R
H38C H 1.2673 -0.0381 0.2716 0.069 Uiso 1 1 calc R
C39 C 1.0206(11) 0.0034(3) 0.1288(6) 0.054(3) Uani 1 1 d .
H39A H 0.9424 0.0183 0.1368 0.080 Uiso 1 1 calc R
H39B H 1.0005 -0.0227 0.0928 0.080 Uiso 1 1 calc R
H39C H 1.0735 0.0229 0.0996 0.080 Uiso 1 1 calc R
C40 C 1.2105(9) 0.1309(3) 0.4878(7) 0.046(2) Uani 1 1 d .
H40A H 1.3000 0.1279 0.5113 0.068 Uiso 1 1 calc R
H40B H 1.1597 0.1272 0.5350 0.068 Uiso 1 1 calc R
H40C H 1.1953 0.1598 0.4618 0.068 Uiso 1 1 calc R
F1 F 0.0793(6) 0.17790(19) 0.7937(4) 0.0637(17) Uani 1 1 d .
F2 F 0.2055(5) 0.14256(18) 0.7067(4) 0.0551(15) Uani 1 1 d .
F3 F 0.1139(6) 0.1035(2) 0.8084(4) 0.0572(15) Uani 1 1 d .
F4 F 0.0093(6) 0.16792(19) 0.6478(5) 0.0655(17) Uani 1 1 d .
F5 F -0.0815(5) 0.1296(2) 0.7490(4) 0.0512(14) Uani 1 1 d .
F6 F 0.0445(6) 0.09459(17) 0.6620(4) 0.0501(14) Uani 1 1 d .
F7 F 0.5144(8) 0.0470(2) -0.0439(6) 0.100(3) Uani 1 1 d .
F8 F 0.4423(12) 0.0229(3) 0.0777(7) 0.136(4) Uani 1 1 d .
F9 F 0.6388(8) 0.0049(3) 0.0550(6) 0.113(3) Uani 1 1 d .
F10 F 0.4508(5) 0.05006(18) 0.5055(4) 0.0538(15) Uani 1 1 d .
F11 F 0.5719(5) 0.0034(2) 0.5997(4) 0.0553(15) Uani 1 1 d .
F12 F 0.6272(4) 0.01740(17) 0.4642(4) 0.0464(13) Uani 1 1 d .
Fe1 Fe 0.52060(10) 0.15026(3) 0.21460(7) 0.0224(2) Uani 1 1 d .
N1 N 0.3484(7) 0.2594(2) 0.2763(5) 0.0394(18) Uani 1 1 d .
H1 H 0.4178 0.2711 0.2630 0.047 Uiso 1 1 calc R
N2 N 0.8363(6) 0.02593(19) 0.3086(4) 0.0234(13) Uani 1 1 d .
N3 N 0.8772(5) 0.08590(19) 0.4495(4) 0.0210(12) Uani 1 1 d .
O1 O 0.1311(10) 0.3440(3) 0.3345(7) 0.094(3) Uani 1 1 d .
O2 O 0.1379(12) 0.3186(3) 0.1916(7) 0.101(4) Uani 1 1 d .
O3 O 0.2114(5) 0.20150(19) 0.2565(4) 0.0403(15) Uani 1 1 d .
P1 P 0.85417(17) 0.12688(6) 0.26800(13) 0.0187(4) Uani 1 1 d .
P2 P 0.0631(2) 0.13608(7) 0.72866(17) 0.0366(5) Uani 1 1 d .
P3 P 0.5000 0.0000 0.0000 0.0593(12) Uani 1 2 d S
P4 P 0.5000 0.0000 0.5000 0.0329(7) Uani 1 2 d S
Ru1 Ru 0.98114(5) 0.071028(18) 0.34839(4) 0.01864(13) Uani 1 1 d .
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
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 O1 122.3(14) . .
O2 C2 C3 134.4(12) . .
O1 C2 C3 103.3(12) . .
N1 C3 C2 106.0(10) . .
N1 C3 H3A 110.5 . .
C2 C3 H3A 110.5 . .
N1 C3 H3B 110.5 . .
C2 C3 H3B 110.5 . .
H3A C3 H3B 108.7 . .
O3 C4 N1 122.4(8) . .
O3 C4 C5 121.1(7) . .
N1 C4 C5 116.6(7) . .
C9 C5 C6 107.6(7) . .
C9 C5 C4 128.7(7) . .
C6 C5 C4 123.6(7) . .
C9 C5 Fe1 70.2(4) . .
C6 C5 Fe1 69.2(4) . .
C4 C5 Fe1 123.0(5) . .
C7 C6 C5 108.1(7) . .
C7 C6 Fe1 70.7(4) . .
C5 C6 Fe1 69.7(4) . .
C7 C6 H6 125.9 . .
C5 C6 H6 125.9 . .
Fe1 C6 H6 125.3 . .
C8 C7 C6 107.9(8) . .
C8 C7 Fe1 70.1(5) . .
C6 C7 Fe1 68.8(5) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
Fe1 C7 H7 126.6 . .
C7 C8 C9 108.6(8) . .
C7 C8 Fe1 69.7(5) . .
C9 C8 Fe1 69.4(4) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
Fe1 C8 H8 126.8 . .
C8 C9 C5 107.8(7) . .
C8 C9 Fe1 70.2(4) . .
C5 C9 Fe1 69.1(4) . .
C8 C9 H9 126.1 . .
C5 C9 H9 126.1 . .
Fe1 C9 H9 126.1 . .
C11 C10 C14 106.7(6) . .
C11 C10 P1 130.6(6) . .
C14 C10 P1 122.1(5) . .
C11 C10 Fe1 69.5(4) . .
C14 C10 Fe1 68.8(4) . .
P1 C10 Fe1 133.7(4) . .
C12 C11 C10 108.2(7) . .
C12 C11 Fe1 70.3(4) . .
C10 C11 Fe1 69.5(4) . .
C12 C11 H11 125.9 . .
C10 C11 H11 125.9 . .
Fe1 C11 H11 125.9 . .
C13 C12 C11 108.7(7) . .
C13 C12 Fe1 69.6(4) . .
C11 C12 Fe1 69.4(4) . .
C13 C12 H12 125.6 . .
C11 C12 H12 125.6 . .
Fe1 C12 H12 127.0 . .
C12 C13 C14 108.2(7) . .
C12 C13 Fe1 70.4(5) . .
C14 C13 Fe1 69.0(4) . .
C12 C13 H13 125.9 . .
C14 C13 H13 125.9 . .
Fe1 C13 H13 126.3 . .
C13 C14 C10 108.3(7) . .
C13 C14 Fe1 70.3(5) . .
C10 C14 Fe1 69.9(4) . .
C13 C14 H14 125.9 . .
C10 C14 H14 125.9 . .
Fe1 C14 H14 125.6 . .
C20 C15 C16 118.7(6) . .
C20 C15 P1 121.0(6) . .
C16 C15 P1 119.8(6) . .
C17 C16 C15 119.8(8) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.3(8) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.3(8) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 120.0(9) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C15 120.9(8) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
C26 C21 C22 119.0(7) . .
C26 C21 P1 119.3(6) . .
C22 C21 P1 121.4(6) . .
C23 C22 C21 120.8(8) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 120.1(8) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.5(8) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C26 120.3(8) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 119.4(7) . .
C25 C26 H26 120.3 . .
C21 C26 H26 120.3 . .
N2 C27 C28 179.0(9) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 C30 179.2(8) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 118.1(7) . .
C36 C31 C37 122.7(7) . .
C32 C31 C37 119.1(7) . .
C36 C31 Ru1 70.3(4) . .
C32 C31 Ru1 72.0(4) . .
C37 C31 Ru1 131.8(5) . .
C33 C32 C31 120.4(7) . .
C33 C32 Ru1 72.1(4) . .
C31 C32 Ru1 70.7(4) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
Ru1 C32 H32 129.9 . .
C32 C33 C34 122.0(8) . .
C32 C33 Ru1 72.3(5) . .
C34 C33 Ru1 72.4(4) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
Ru1 C33 H33 128.8 . .
C35 C34 C33 117.1(7) . .
C35 C34 C40 122.3(8) . .
C33 C34 C40 120.5(8) . .
C35 C34 Ru1 69.3(4) . .
C33 C34 Ru1 70.6(4) . .
C40 C34 Ru1 132.7(6) . .
C34 C35 C36 122.0(7) . .
C34 C35 Ru1 74.6(4) . .
C36 C35 Ru1 71.2(4) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
Ru1 C35 H35 127.4 . .
C31 C36 C35 120.4(7) . .
C31 C36 Ru1 72.7(4) . .
C35 C36 Ru1 71.4(4) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
Ru1 C36 H36 128.3 . .
C31 C37 C39 114.5(7) . .
C31 C37 C38 107.3(7) . .
C39 C37 C38 112.5(8) . .
C31 C37 H37 107.4 . .
C39 C37 H37 107.4 . .
C38 C37 H37 107.4 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C34 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C6 Fe1 C14 153.5(3) . .
C6 Fe1 C5 41.2(3) . .
C14 Fe1 C5 119.9(3) . .
C6 Fe1 C10 162.1(3) . .
C14 Fe1 C10 41.2(3) . .
C5 Fe1 C10 156.4(3) . .
C6 Fe1 C11 123.3(3) . .
C14 Fe1 C11 68.8(3) . .
C5 Fe1 C11 160.3(3) . .
C10 Fe1 C11 41.1(3) . .
C6 Fe1 C13 117.6(3) . .
C14 Fe1 C13 40.7(3) . .
C5 Fe1 C13 106.0(3) . .
C10 Fe1 C13 68.9(3) . .
C11 Fe1 C13 68.2(3) . .
C6 Fe1 C9 68.7(3) . .
C14 Fe1 C9 109.5(3) . .
C5 Fe1 C9 40.7(3) . .
C10 Fe1 C9 122.6(3) . .
C11 Fe1 C9 157.4(3) . .
C13 Fe1 C9 126.2(3) . .
C6 Fe1 C7 40.5(3) . .
C14 Fe1 C7 165.3(3) . .
C5 Fe1 C7 68.5(3) . .
C10 Fe1 C7 126.7(3) . .
C11 Fe1 C7 107.5(3) . .
C13 Fe1 C7 152.5(3) . .
C9 Fe1 C7 68.1(3) . .
C6 Fe1 C12 104.9(3) . .
C14 Fe1 C12 68.1(3) . .
C5 Fe1 C12 123.3(3) . .
C10 Fe1 C12 68.5(3) . .
C11 Fe1 C12 40.4(3) . .
C13 Fe1 C12 40.1(3) . .
C9 Fe1 C12 161.6(3) . .
C7 Fe1 C12 118.9(4) . .
C6 Fe1 C8 68.0(3) . .
C14 Fe1 C8 128.8(3) . .
C5 Fe1 C8 68.1(3) . .
C10 Fe1 C8 110.5(3) . .
C11 Fe1 C8 122.1(3) . .
C13 Fe1 C8 164.8(4) . .
C9 Fe1 C8 40.3(3) . .
C7 Fe1 C8 40.2(3) . .
C12 Fe1 C8 154.9(4) . .
C4 N1 C3 122.1(7) . .
C4 N1 H1 118.9 . .
C3 N1 H1 118.9 . .
C27 N2 Ru1 175.0(6) . .
C29 N3 Ru1 174.2(6) . .
C2 O1 C1 105.4(14) . .
C10 P1 C21 109.6(3) . .
C10 P1 C15 101.6(3) . .
C21 P1 C15 106.9(3) . .
C10 P1 Ru1 112.2(2) . .
C21 P1 Ru1 111.5(2) . .
C15 P1 Ru1 114.5(2) . .
F3 P2 F2 90.7(3) . .
F3 P2 F1 91.3(4) . .
F2 P2 F1 90.8(3) . .
F3 P2 F4 178.6(4) . .
F2 P2 F4 90.3(4) . .
F1 P2 F4 89.8(4) . .
F3 P2 F6 89.8(3) . .
F2 P2 F6 89.7(3) . .
F1 P2 F6 178.8(4) . .
F4 P2 F6 89.2(3) . .
F3 P2 F5 90.0(3) . .
F2 P2 F5 179.0(4) . .
F1 P2 F5 89.8(3) . .
F4 P2 F5 89.0(3) . .
F6 P2 F5 89.7(3) . .
F8 P3 F8 180.0(10) . 3_655
F8 P3 F9 89.5(6) . .
F8 P3 F9 90.5(6) 3_655 .
F8 P3 F9 90.5(6) . 3_655
F8 P3 F9 89.5(6) 3_655 3_655
F9 P3 F9 180.0(9) . 3_655
F8 P3 F7 89.7(5) . .
F8 P3 F7 90.3(5) 3_655 .
F9 P3 F7 90.1(4) . .
F9 P3 F7 89.9(4) 3_655 .
F8 P3 F7 90.3(5) . 3_655
F8 P3 F7 89.7(5) 3_655 3_655
F9 P3 F7 89.9(4) . 3_655
F9 P3 F7 90.1(4) 3_655 3_655
F7 P3 F7 180.0(6) . 3_655
F11 P4 F11 180.000(1) . 3_656
F11 P4 F10 90.1(3) . .
F11 P4 F10 89.9(3) 3_656 .
F11 P4 F10 89.9(3) . 3_656
F11 P4 F10 90.1(3) 3_656 3_656
F10 P4 F10 180.00(13) . 3_656
F11 P4 F12 89.8(3) . .
F11 P4 F12 90.2(3) 3_656 .
F10 P4 F12 90.1(3) . .
F10 P4 F12 89.9(3) 3_656 .
F11 P4 F12 90.2(3) . 3_656
F11 P4 F12 89.8(3) 3_656 3_656
F10 P4 F12 89.9(3) . 3_656
F10 P4 F12 90.1(3) 3_656 3_656
F12 P4 F12 180.0(4) . 3_656
N3 Ru1 N2 84.9(2) . .
N3 Ru1 C36 161.5(3) . .
N2 Ru1 C36 113.5(3) . .
N3 Ru1 C35 124.1(3) . .
N2 Ru1 C35 150.8(3) . .
C36 Ru1 C35 37.4(3) . .
N3 Ru1 C31 151.3(3) . .
N2 Ru1 C31 88.9(3) . .
C36 Ru1 C31 37.1(3) . .
C35 Ru1 C31 67.0(3) . .
N3 Ru1 C33 93.5(3) . .
N2 Ru1 C33 120.5(3) . .
C36 Ru1 C33 77.8(3) . .
C35 Ru1 C33 65.6(3) . .
C31 Ru1 C33 65.9(3) . .
N3 Ru1 C32 115.0(3) . .
N2 Ru1 C32 93.0(3) . .
C36 Ru1 C32 66.4(3) . .
C35 Ru1 C32 77.9(3) . .
C31 Ru1 C32 37.3(3) . .
C33 Ru1 C32 35.6(3) . .
N3 Ru1 C34 96.8(3) . .
N2 Ru1 C34 157.5(3) . .
C36 Ru1 C34 66.4(3) . .
C35 Ru1 C34 36.1(3) . .
C31 Ru1 C34 78.9(3) . .
C33 Ru1 C34 37.1(3) . .
C32 Ru1 C34 65.9(3) . .
N3 Ru1 P1 84.77(16) . .
N2 Ru1 P1 88.85(17) . .
C36 Ru1 P1 94.8(2) . .
C35 Ru1 P1 91.0(2) . .
C31 Ru1 P1 123.1(2) . .
C33 Ru1 P1 150.4(2) . .
C32 Ru1 P1 160.2(2) . .
C34 Ru1 P1 113.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.495(16) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O2 1.236(17) .
C2 O1 1.398(15) .
C2 C3 1.670(19) .
C3 N1 1.424(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O3 1.229(9) .
C4 N1 1.340(10) .
C4 C5 1.496(11) .
C5 C9 1.425(11) .
C5 C6 1.432(11) .
C5 Fe1 2.041(7) .
C6 C7 1.418(11) .
C6 Fe1 2.034(8) .
C6 H6 0.9300 .
C7 C8 1.417(11) .
C7 Fe1 2.059(8) .
C7 H7 0.9300 .
C8 C9 1.420(11) .
C8 Fe1 2.065(8) .
C8 H8 0.9300 .
C9 Fe1 2.054(7) .
C9 H9 0.9300 .
C10 C11 1.439(10) .
C10 C14 1.440(10) .
C10 P1 1.808(7) .
C10 Fe1 2.051(7) .
C11 C12 1.420(10) .
C11 Fe1 2.052(7) .
C11 H11 0.9300 .
C12 C13 1.410(13) .
C12 Fe1 2.064(7) .
C12 H12 0.9300 .
C13 C14 1.424(10) .
C13 Fe1 2.053(8) .
C13 H13 0.9300 .
C14 Fe1 2.037(8) .
C14 H14 0.9300 .
C15 C20 1.389(11) .
C15 C16 1.408(10) .
C15 P1 1.815(7) .
C16 C17 1.388(11) .
C16 H16 0.9300 .
C17 C18 1.369(13) .
C17 H17 0.9300 .
C18 C19 1.386(13) .
C18 H18 0.9300 .
C19 C20 1.373(11) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.399(10) .
C21 C22 1.401(10) .
C21 P1 1.815(7) .
C22 C23 1.379(12) .
C22 H22 0.9300 .
C23 C24 1.372(12) .
C23 H23 0.9300 .
C24 C25 1.383(12) .
C24 H24 0.9300 .
C25 C26 1.397(11) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 N2 1.140(9) .
C27 C28 1.451(11) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N3 1.143(9) .
C29 C30 1.446(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C36 1.407(11) .
C31 C32 1.431(12) .
C31 C37 1.524(11) .
C31 Ru1 2.228(7) .
C32 C33 1.372(12) .
C32 Ru1 2.246(7) .
C32 H32 0.9300 .
C33 C34 1.434(11) .
C33 Ru1 2.244(8) .
C33 H33 0.9300 .
C34 C35 1.387(11) .
C34 C40 1.504(11) .
C34 Ru1 2.268(7) .
C35 C36 1.410(11) .
C35 Ru1 2.201(7) .
C35 H35 0.9300 .
C36 Ru1 2.198(7) .
C36 H36 0.9300 .
C37 C39 1.531(12) .
C37 C38 1.532(12) .
C37 H37 0.9800 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
F1 P2 1.592(6) .
F2 P2 1.591(6) .
F3 P2 1.586(6) .
F4 P2 1.593(6) .
F5 P2 1.606(6) .
F6 P2 1.600(5) .
F7 P3 1.580(7) .
F8 P3 1.561(9) .
F9 P3 1.577(7) .
F10 P4 1.598(5) .
F11 P4 1.591(5) .
F12 P4 1.602(5) .
N1 H1 0.8600 .
N2 Ru1 2.062(6) .
N3 Ru1 2.056(6) .
P1 Ru1 2.3691(18) .
P3 F8 1.561(9) 3_655
P3 F9 1.577(7) 3_655
P3 F7 1.580(7) 3_655
P4 F11 1.591(5) 3_656
P4 F10 1.598(5) 3_656
P4 F12 1.602(5) 3_656
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
O2 C2 C3 N1 14.5(18)
O1 C2 C3 N1 -167.9(8)
O3 C4 C5 C9 -170.2(8)
N1 C4 C5 C9 10.8(12)
O3 C4 C5 C6 5.4(11)
N1 C4 C5 C6 -173.6(7)
O3 C4 C5 Fe1 -80.2(9)
N1 C4 C5 Fe1 100.9(8)
C9 C5 C6 C7 -0.6(8)
C4 C5 C6 C7 -177.0(7)
Fe1 C5 C6 C7 -60.5(5)
C9 C5 C6 Fe1 59.9(5)
C4 C5 C6 Fe1 -116.5(7)
C5 C6 C7 C8 0.5(9)
Fe1 C6 C7 C8 -59.4(5)
C5 C6 C7 Fe1 59.9(5)
C6 C7 C8 C9 -0.1(9)
Fe1 C7 C8 C9 -58.7(5)
C6 C7 C8 Fe1 58.6(5)
C7 C8 C9 C5 -0.3(9)
Fe1 C8 C9 C5 -59.1(5)
C7 C8 C9 Fe1 58.8(5)
C6 C5 C9 C8 0.6(8)
C4 C5 C9 C8 176.7(7)
Fe1 C5 C9 C8 59.8(5)
C6 C5 C9 Fe1 -59.3(5)
C4 C5 C9 Fe1 116.9(8)
C14 C10 C11 C12 -0.8(8)
P1 C10 C11 C12 169.5(6)
Fe1 C10 C11 C12 -59.8(5)
C14 C10 C11 Fe1 59.0(5)
P1 C10 C11 Fe1 -130.6(6)
C10 C11 C12 C13 0.8(9)
Fe1 C11 C12 C13 -58.6(5)
C10 C11 C12 Fe1 59.3(5)
C11 C12 C13 C14 -0.4(9)
Fe1 C12 C13 C14 -58.8(5)
C11 C12 C13 Fe1 58.4(5)
C12 C13 C14 C10 -0.1(9)
Fe1 C13 C14 C10 -59.8(5)
C12 C13 C14 Fe1 59.7(6)
C11 C10 C14 C13 0.6(8)
P1 C10 C14 C13 -170.8(5)
Fe1 C10 C14 C13 60.0(5)
C11 C10 C14 Fe1 -59.5(5)
P1 C10 C14 Fe1 129.2(5)
C20 C15 C16 C17 -1.5(12)
P1 C15 C16 C17 170.6(6)
C15 C16 C17 C18 -0.5(13)
C16 C17 C18 C19 2.7(15)
C17 C18 C19 C20 -2.7(15)
C18 C19 C20 C15 0.7(14)
C16 C15 C20 C19 1.4(12)
P1 C15 C20 C19 -170.6(7)
C26 C21 C22 C23 0.0(11)
P1 C21 C22 C23 -173.4(6)
C21 C22 C23 C24 0.8(13)
C22 C23 C24 C25 -1.4(13)
C23 C24 C25 C26 1.1(12)
C24 C25 C26 C21 -0.3(12)
C22 C21 C26 C25 -0.3(11)
P1 C21 C26 C25 173.3(6)
C36 C31 C32 C33 0.5(11)
C37 C31 C32 C33 177.2(7)
Ru1 C31 C32 C33 -54.4(7)
C36 C31 C32 Ru1 54.8(6)
C37 C31 C32 Ru1 -128.4(7)
C31 C32 C33 C34 -1.2(12)
Ru1 C32 C33 C34 -54.9(7)
C31 C32 C33 Ru1 53.7(6)
C32 C33 C34 C35 1.9(11)
Ru1 C33 C34 C35 -53.0(6)
C32 C33 C34 C40 -176.3(7)
Ru1 C33 C34 C40 128.8(7)
C32 C33 C34 Ru1 54.9(7)
C33 C34 C35 C36 -1.8(11)
C40 C34 C35 C36 176.3(7)
Ru1 C34 C35 C36 -55.5(6)
C33 C34 C35 Ru1 53.6(6)
C40 C34 C35 Ru1 -128.2(7)
C32 C31 C36 C35 -0.4(10)
C37 C31 C36 C35 -177.0(7)
Ru1 C31 C36 C35 55.3(6)
C32 C31 C36 Ru1 -55.7(6)
C37 C31 C36 Ru1 127.7(7)
C34 C35 C36 C31 1.2(11)
Ru1 C35 C36 C31 -55.8(6)
C34 C35 C36 Ru1 57.0(6)
C36 C31 C37 C39 -30.3(11)
C32 C31 C37 C39 153.1(8)
Ru1 C31 C37 C39 61.8(11)
C36 C31 C37 C38 95.3(9)
C32 C31 C37 C38 -81.3(9)
Ru1 C31 C37 C38 -172.6(6)
C7 C6 Fe1 C14 172.1(7)
C5 C6 Fe1 C14 53.3(9)
C7 C6 Fe1 C5 118.8(7)
C7 C6 Fe1 C10 -51.4(12)
C5 C6 Fe1 C10 -170.2(9)
C7 C6 Fe1 C11 -77.5(6)
C5 C6 Fe1 C11 163.8(5)
C7 C6 Fe1 C13 -158.3(5)
C5 C6 Fe1 C13 82.9(6)
C7 C6 Fe1 C9 80.9(5)
C5 C6 Fe1 C9 -37.9(5)
C5 C6 Fe1 C7 -118.8(7)
C7 C6 Fe1 C12 -117.3(5)
C5 C6 Fe1 C12 123.9(5)
C7 C6 Fe1 C8 37.3(5)
C5 C6 Fe1 C8 -81.4(5)
C13 C14 Fe1 C6 42.1(9)
C10 C14 Fe1 C6 161.2(6)
C13 C14 Fe1 C5 79.6(6)
C10 C14 Fe1 C5 -161.2(4)
C13 C14 Fe1 C10 -119.1(7)
C13 C14 Fe1 C11 -80.7(5)
C10 C14 Fe1 C11 38.4(4)
C10 C14 Fe1 C13 119.1(7)
C13 C14 Fe1 C9 123.3(5)
C10 C14 Fe1 C9 -117.6(4)
C13 C14 Fe1 C7 -158.6(12)
C10 C14 Fe1 C7 -39.5(15)
C13 C14 Fe1 C12 -37.2(5)
C10 C14 Fe1 C12 81.9(5)
C13 C14 Fe1 C8 164.5(5)
C10 C14 Fe1 C8 -76.4(5)
C9 C5 Fe1 C6 -118.8(7)
C4 C5 Fe1 C6 117.3(8)
C9 C5 Fe1 C14 85.6(5)
C6 C5 Fe1 C14 -155.6(5)
C4 C5 Fe1 C14 -38.3(7)
C9 C5 Fe1 C10 53.7(10)
C6 C5 Fe1 C10 172.5(7)
C4 C5 Fe1 C10 -70.2(10)
C9 C5 Fe1 C11 -162.7(9)
C6 C5 Fe1 C11 -44.0(12)
C4 C5 Fe1 C11 73.3(12)
C9 C5 Fe1 C13 127.5(5)
C6 C5 Fe1 C13 -113.7(5)
C4 C5 Fe1 C13 3.6(7)
C6 C5 Fe1 C9 118.8(7)
C4 C5 Fe1 C9 -123.9(8)
C9 C5 Fe1 C7 -81.0(5)
C6 C5 Fe1 C7 37.8(5)
C4 C5 Fe1 C7 155.1(7)
C9 C5 Fe1 C12 167.7(5)
C6 C5 Fe1 C12 -73.6(6)
C4 C5 Fe1 C12 43.8(8)
C9 C5 Fe1 C8 -37.6(5)
C6 C5 Fe1 C8 81.2(5)
C4 C5 Fe1 C8 -161.5(7)
C11 C10 Fe1 C6 -34.0(12)
C14 C10 Fe1 C6 -152.3(10)
P1 C10 Fe1 C6 93.1(11)
C11 C10 Fe1 C14 118.3(6)
P1 C10 Fe1 C14 -114.7(7)
C11 C10 Fe1 C5 162.3(7)
C14 C10 Fe1 C5 44.0(9)
P1 C10 Fe1 C5 -70.7(10)
C14 C10 Fe1 C11 -118.3(6)
P1 C10 Fe1 C11 127.1(8)
C11 C10 Fe1 C13 80.6(5)
C14 C10 Fe1 C13 -37.7(5)
P1 C10 Fe1 C13 -152.3(6)
C11 C10 Fe1 C9 -159.1(4)
C14 C10 Fe1 C9 82.7(5)
P1 C10 Fe1 C9 -32.0(7)
C11 C10 Fe1 C7 -73.3(5)
C14 C10 Fe1 C7 168.4(5)
P1 C10 Fe1 C7 53.7(7)
C11 C10 Fe1 C12 37.4(5)
C14 C10 Fe1 C12 -80.8(5)
P1 C10 Fe1 C12 164.5(7)
C11 C10 Fe1 C8 -115.7(5)
C14 C10 Fe1 C8 126.0(5)
P1 C10 Fe1 C8 11.4(6)
C12 C11 Fe1 C6 -72.7(6)
C10 C11 Fe1 C6 168.1(4)
C12 C11 Fe1 C14 80.7(5)
C10 C11 Fe1 C14 -38.5(4)
C12 C11 Fe1 C5 -39.5(12)
C10 C11 Fe1 C5 -158.7(9)
C12 C11 Fe1 C10 119.2(7)
C12 C11 Fe1 C13 36.7(5)
C10 C11 Fe1 C13 -82.5(5)
C12 C11 Fe1 C9 170.7(8)
C10 C11 Fe1 C9 51.5(10)
C12 C11 Fe1 C7 -114.4(5)
C10 C11 Fe1 C7 126.4(5)
C10 C11 Fe1 C12 -119.2(7)
C12 C11 Fe1 C8 -156.0(5)
C10 C11 Fe1 C8 84.8(5)
C12 C13 Fe1 C6 80.3(5)
C14 C13 Fe1 C6 -160.3(4)
C12 C13 Fe1 C14 -119.4(7)
C12 C13 Fe1 C5 123.1(5)
C14 C13 Fe1 C5 -117.5(5)
C12 C13 Fe1 C10 -81.3(5)
C14 C13 Fe1 C10 38.1(4)
C12 C13 Fe1 C11 -37.0(4)
C14 C13 Fe1 C11 82.4(5)
C12 C13 Fe1 C9 163.0(5)
C14 C13 Fe1 C9 -77.5(6)
C12 C13 Fe1 C7 49.0(9)
C14 C13 Fe1 C7 168.4(7)
C14 C13 Fe1 C12 119.4(7)
C12 C13 Fe1 C8 -171.8(11)
C14 C13 Fe1 C8 -52.4(14)
C8 C9 Fe1 C6 -80.7(5)
C5 C9 Fe1 C6 38.3(5)
C8 C9 Fe1 C14 127.5(5)
C5 C9 Fe1 C14 -113.5(5)
C8 C9 Fe1 C5 -119.0(7)
C8 C9 Fe1 C10 83.6(6)
C5 C9 Fe1 C10 -157.4(5)
C8 C9 Fe1 C11 46.0(11)
C5 C9 Fe1 C11 164.9(8)
C8 C9 Fe1 C13 170.1(5)
C5 C9 Fe1 C13 -71.0(6)
C8 C9 Fe1 C7 -37.0(5)
C5 C9 Fe1 C7 82.0(5)
C8 C9 Fe1 C12 -153.4(10)
C5 C9 Fe1 C12 -34.4(13)
C5 C9 Fe1 C8 119.0(7)
C8 C7 Fe1 C6 119.4(7)
C8 C7 Fe1 C14 -46.5(15)
C6 C7 Fe1 C14 -166.0(12)
C8 C7 Fe1 C5 81.1(5)
C6 C7 Fe1 C5 -38.3(5)
C8 C7 Fe1 C10 -78.1(6)
C6 C7 Fe1 C10 162.5(4)
C8 C7 Fe1 C11 -119.3(5)
C6 C7 Fe1 C11 121.2(5)
C8 C7 Fe1 C13 164.6(7)
C6 C7 Fe1 C13 45.1(9)
C8 C7 Fe1 C9 37.1(5)
C6 C7 Fe1 C9 -82.3(5)
C8 C7 Fe1 C12 -161.7(5)
C6 C7 Fe1 C12 78.9(5)
C6 C7 Fe1 C8 -119.4(7)
C13 C12 Fe1 C6 -115.2(5)
C11 C12 Fe1 C6 124.4(5)
C13 C12 Fe1 C14 37.8(5)
C11 C12 Fe1 C14 -82.6(5)
C13 C12 Fe1 C5 -74.5(6)
C11 C12 Fe1 C5 165.2(5)
C13 C12 Fe1 C10 82.4(5)
C11 C12 Fe1 C10 -38.0(5)
C13 C12 Fe1 C11 120.4(7)
C11 C12 Fe1 C13 -120.4(7)
C13 C12 Fe1 C9 -48.3(12)
C11 C12 Fe1 C9 -168.7(9)
C13 C12 Fe1 C7 -156.5(5)
C11 C12 Fe1 C7 83.1(5)
C13 C12 Fe1 C8 174.9(7)
C11 C12 Fe1 C8 54.5(10)
C7 C8 Fe1 C6 -37.6(5)
C9 C8 Fe1 C6 82.5(5)
C7 C8 Fe1 C14 166.3(5)
C9 C8 Fe1 C14 -73.5(6)
C7 C8 Fe1 C5 -82.2(5)
C9 C8 Fe1 C5 38.0(5)
C7 C8 Fe1 C10 123.2(5)
C9 C8 Fe1 C10 -116.7(5)
C7 C8 Fe1 C11 78.9(6)
C9 C8 Fe1 C11 -161.0(5)
C7 C8 Fe1 C13 -152.1(11)
C9 C8 Fe1 C13 -32.0(14)
C7 C8 Fe1 C9 -120.1(7)
C9 C8 Fe1 C7 120.1(7)
C7 C8 Fe1 C12 40.4(10)
C9 C8 Fe1 C12 160.5(7)
O3 C4 N1 C3 0.2(14)
C5 C4 N1 C3 179.1(9)
C2 C3 N1 C4 -91.6(10)
O2 C2 O1 C1 0.8(16)
C3 C2 O1 C1 -177.2(9)
C11 C10 P1 C21 57.7(7)
C14 C10 P1 C21 -133.2(6)
Fe1 C10 P1 C21 -42.7(6)
C11 C10 P1 C15 170.5(7)
C14 C10 P1 C15 -20.4(6)
Fe1 C10 P1 C15 70.1(6)
C11 C10 P1 Ru1 -66.8(7)
C14 C10 P1 Ru1 102.3(6)
Fe1 C10 P1 Ru1 -167.1(4)
C26 C21 P1 C10 151.9(6)
C22 C21 P1 C10 -34.7(7)
C26 C21 P1 C15 42.5(6)
C22 C21 P1 C15 -144.1(6)
C26 C21 P1 Ru1 -83.2(6)
C22 C21 P1 Ru1 90.2(6)
C20 C15 P1 C10 93.8(7)
C16 C15 P1 C10 -78.2(7)
C20 C15 P1 C21 -151.4(6)
C16 C15 P1 C21 36.7(7)
C20 C15 P1 Ru1 -27.4(7)
C16 C15 P1 Ru1 160.6(5)
C31 C36 Ru1 N3 129.1(8)
C35 C36 Ru1 N3 -2.4(10)
C31 C36 Ru1 N2 -52.2(5)
C35 C36 Ru1 N2 176.2(4)
C31 C36 Ru1 C35 131.6(7)
C35 C36 Ru1 C31 -131.6(7)
C31 C36 Ru1 C33 66.0(5)
C35 C36 Ru1 C33 -65.6(5)
C31 C36 Ru1 C32 30.4(5)
C35 C36 Ru1 C32 -101.2(5)
C31 C36 Ru1 C34 103.2(5)
C35 C36 Ru1 C34 -28.4(4)
C31 C36 Ru1 P1 -143.0(4)
C35 C36 Ru1 P1 85.4(4)
C34 C35 Ru1 N3 46.7(5)
C36 C35 Ru1 N3 179.1(4)
C34 C35 Ru1 N2 -139.5(5)
C36 C35 Ru1 N2 -7.1(8)
C34 C35 Ru1 C36 -132.4(7)
C34 C35 Ru1 C31 -103.1(5)
C36 C35 Ru1 C31 29.3(4)
C34 C35 Ru1 C33 -30.2(4)
C36 C35 Ru1 C33 102.2(5)
C34 C35 Ru1 C32 -65.5(5)
C36 C35 Ru1 C32 66.9(5)
C36 C35 Ru1 C34 132.4(7)
C34 C35 Ru1 P1 131.0(4)
C36 C35 Ru1 P1 -96.6(4)
C36 C31 Ru1 N3 -149.1(5)
C32 C31 Ru1 N3 -19.1(8)
C37 C31 Ru1 N3 94.1(9)
C36 C31 Ru1 N2 133.6(5)
C32 C31 Ru1 N2 -96.4(5)
C37 C31 Ru1 N2 16.8(8)
C32 C31 Ru1 C36 130.0(7)
C37 C31 Ru1 C36 -116.7(10)
C36 C31 Ru1 C35 -29.6(5)
C32 C31 Ru1 C35 100.4(5)
C37 C31 Ru1 C35 -146.3(9)
C36 C31 Ru1 C33 -102.0(5)
C32 C31 Ru1 C33 28.0(5)
C37 C31 Ru1 C33 141.3(9)
C36 C31 Ru1 C32 -130.0(7)
C37 C31 Ru1 C32 113.3(9)
C36 C31 Ru1 C34 -65.4(5)
C32 C31 Ru1 C34 64.6(5)
C37 C31 Ru1 C34 177.9(8)
C36 C31 Ru1 P1 45.7(5)
C32 C31 Ru1 P1 175.7(4)
C37 C31 Ru1 P1 -71.0(8)
C32 C33 Ru1 N3 130.1(5)
C34 C33 Ru1 N3 -96.6(4)
C32 C33 Ru1 N2 43.9(6)
C34 C33 Ru1 N2 177.2(4)
C32 C33 Ru1 C36 -66.4(5)
C34 C33 Ru1 C36 66.9(5)
C32 C33 Ru1 C35 -103.8(5)
C34 C33 Ru1 C35 29.5(4)
C32 C33 Ru1 C31 -29.3(5)
C34 C33 Ru1 C31 104.0(5)
C34 C33 Ru1 C32 133.3(7)
C32 C33 Ru1 C34 -133.3(7)
C32 C33 Ru1 P1 -144.4(4)
C34 C33 Ru1 P1 -11.1(7)
C33 C32 Ru1 N3 -57.4(5)
C31 C32 Ru1 N3 170.0(4)
C33 C32 Ru1 N2 -143.3(5)
C31 C32 Ru1 N2 84.2(5)
C33 C32 Ru1 C36 102.3(5)
C31 C32 Ru1 C36 -30.2(4)
C33 C32 Ru1 C35 64.7(5)
C31 C32 Ru1 C35 -67.8(5)
C33 C32 Ru1 C31 132.5(7)
C31 C32 Ru1 C33 -132.5(7)
C33 C32 Ru1 C34 28.7(5)
C31 C32 Ru1 C34 -103.8(5)
C33 C32 Ru1 P1 121.9(7)
C31 C32 Ru1 P1 -10.7(9)
C35 C34 Ru1 N3 -142.7(4)
C33 C34 Ru1 N3 86.8(4)
C40 C34 Ru1 N3 -27.2(9)
C35 C34 Ru1 N2 124.2(7)
C33 C34 Ru1 N2 -6.3(9)
C40 C34 Ru1 N2 -120.4(9)
C35 C34 Ru1 C36 29.3(4)
C33 C34 Ru1 C36 -101.2(5)
C40 C34 Ru1 C36 144.7(9)
C33 C34 Ru1 C35 -130.5(7)
C40 C34 Ru1 C35 115.4(10)
C35 C34 Ru1 C31 66.0(5)
C33 C34 Ru1 C31 -64.5(5)
C40 C34 Ru1 C31 -178.5(9)
C35 C34 Ru1 C33 130.5(7)
C40 C34 Ru1 C33 -114.0(10)
C35 C34 Ru1 C32 102.9(5)
C33 C34 Ru1 C32 -27.6(4)
C40 C34 Ru1 C32 -141.7(9)
C35 C34 Ru1 P1 -55.4(5)
C33 C34 Ru1 P1 174.0(4)
C40 C34 Ru1 P1 60.0(9)
C10 P1 Ru1 N3 -44.7(3)
C21 P1 Ru1 N3 -168.1(3)
C15 P1 Ru1 N3 70.4(3)
C10 P1 Ru1 N2 40.3(3)
C21 P1 Ru1 N2 -83.1(3)
C15 P1 Ru1 N2 155.5(3)
C10 P1 Ru1 C36 153.9(3)
C21 P1 Ru1 C36 30.4(3)
C15 P1 Ru1 C36 -91.0(3)
C10 P1 Ru1 C35 -168.9(3)
C21 P1 Ru1 C35 67.7(3)
C15 P1 Ru1 C35 -53.7(3)
C10 P1 Ru1 C31 128.2(4)
C21 P1 Ru1 C31 4.8(4)
C15 P1 Ru1 C31 -116.7(4)
C10 P1 Ru1 C33 -132.5(5)
C21 P1 Ru1 C33 104.1(5)
C15 P1 Ru1 C33 -17.4(5)
C10 P1 Ru1 C32 135.9(7)
C21 P1 Ru1 C32 12.5(7)
C15 P1 Ru1 C32 -109.0(7)
C10 P1 Ru1 C34 -139.8(3)
C21 P1 Ru1 C34 96.8(3)
C15 P1 Ru1 C34 -24.7(3)
