#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316813.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_4316813
loop_
_publ_author_name
'Floriane Malvolti'
'Paul Le Maux'
'Loic Toupet'
'Mark E. Smith'
'Wing Y. Man'
'Paul J. Low'
'Erwan Galardon'
'Gérard Simonneaux'
'Frédéric Paul'
_publ_section_title
;
 Self-Assembled Molecular Wires from Organoiron Metalloligands and
 Ruthenium Tetramesitylporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9101
_journal_page_last               9103
_journal_paper_doi               10.1021/ic1012445
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C73.5 H75 Fe N3 P2 Ru0.5'
_chemical_formula_weight         1168.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.484(8)
_cell_angle_beta                 107.313(8)
_cell_angle_gamma                106.244(9)
_cell_formula_units_Z            2
_cell_length_a                   13.7970(10)
_cell_length_b                   15.943(2)
_cell_length_c                   16.7440(10)
_cell_measurement_temperature    150(2)
_cell_volume                     3144.7(6)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.1271
_diffrn_reflns_av_sigmaI/netI    0.2627
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39457
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0937P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                4113
_reflns_number_total             12471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012445_si_002_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3144.7(5)
_cod_original_formula_sum        'C73.50 H75 Fe N3 P2 Ru0.50'
_cod_database_code               4316813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C81 C 0.0000 0.0000 0.5000 0.114(9) Uiso 0.50 2 d SP . .
C82 C 0.042(2) 0.0946(18) 0.5734(17) 0.152(9) Uiso 0.50 1 d P . .
C83 C 0.036(2) 0.1664(19) 0.6166(18) 0.160(9) Uiso 0.50 1 d P . .
Fe1 Fe -0.39438(9) 0.22689(7) 0.79953(6) 0.0598(4) Uani 1 1 d . . .
Ru1 Ru 0.0000 0.5000 0.5000 0.0459(3) Uani 1 2 d S . .
P1 P -0.49150(16) 0.11310(13) 0.67135(12) 0.0539(5) Uani 1 1 d . . .
P2 P -0.28979(17) 0.14784(14) 0.82571(12) 0.0592(6) Uani 1 1 d . . .
N1 N -0.0880(4) 0.4186(4) 0.5533(3) 0.0464(14) Uani 1 1 d . . .
N2 N -0.0855(4) 0.4056(3) 0.3728(3) 0.0375(13) Uani 1 1 d . . .
N3 N 0.1156(4) 0.4405(4) 0.5179(3) 0.0377(13) Uani 1 1 d . . .
C1 C -0.3601(8) 0.3695(6) 0.8712(5) 0.080(3) Uani 1 1 d . . .
C2 C -0.3454(7) 0.3201(5) 0.9306(5) 0.067(2) Uani 1 1 d . . .
C3 C -0.4503(8) 0.2464(6) 0.9040(5) 0.072(2) Uani 1 1 d . . .
C4 C -0.5261(8) 0.2513(7) 0.8274(5) 0.081(3) Uani 1 1 d . . .
C5 C -0.4698(8) 0.3236(6) 0.8059(5) 0.079(3) Uani 1 1 d . . .
C6 C -0.2754(9) 0.4564(6) 0.8793(5) 0.121(4) Uani 1 1 d . . .
H6A H -0.3056 0.4771 0.8305 0.182 Uiso 1 1 calc R . .
H6B H -0.2110 0.4436 0.8756 0.182 Uiso 1 1 calc R . .
H6C H -0.2536 0.5056 0.9372 0.182 Uiso 1 1 calc R . .
C7 C -0.2469(7) 0.3479(6) 1.0167(5) 0.095(3) Uani 1 1 d . . .
H7A H -0.2602 0.3002 1.0437 0.142 Uiso 1 1 calc R . .
H7B H -0.2353 0.4085 1.0588 0.142 Uiso 1 1 calc R . .
H7C H -0.1815 0.3531 1.0033 0.142 Uiso 1 1 calc R . .
C8 C -0.4758(8) 0.1870(6) 0.9585(5) 0.093(3) Uani 1 1 d . . .
H8A H -0.5520 0.1416 0.9269 0.140 Uiso 1 1 calc R . .
H8B H -0.4659 0.2274 1.0174 0.140 Uiso 1 1 calc R . .
H8C H -0.4261 0.1535 0.9663 0.140 Uiso 1 1 calc R . .
C9 C -0.6499(8) 0.1936(7) 0.7841(6) 0.113(3) Uani 1 1 d . . .
H9A H -0.6675 0.1468 0.8114 0.169 Uiso 1 1 calc R . .
H9B H -0.6723 0.1618 0.7195 0.169 Uiso 1 1 calc R . .
H9C H -0.6893 0.2352 0.7935 0.169 Uiso 1 1 calc R . .
C10 C -0.5106(9) 0.3588(6) 0.7309(5) 0.122(4) Uani 1 1 d . . .
H10A H -0.4497 0.4114 0.7346 0.183 Uiso 1 1 calc R . .
H10B H -0.5693 0.3797 0.7371 0.183 Uiso 1 1 calc R . .
H10C H -0.5391 0.3080 0.6726 0.183 Uiso 1 1 calc R . .
C11 C -0.3984(5) 0.0621(4) 0.6417(4) 0.0522(19) Uani 1 1 d . . .
H11A H -0.4403 0.0022 0.5897 0.063 Uiso 1 1 calc R . .
H11B H -0.3469 0.1055 0.6260 0.063 Uiso 1 1 calc R . .
C12 C -0.3356(6) 0.0453(5) 0.7239(4) 0.066(2) Uani 1 1 d . . .
H12A H -0.2711 0.0334 0.7174 0.080 Uiso 1 1 calc R . .
H12B H -0.3836 -0.0107 0.7287 0.080 Uiso 1 1 calc R . .
C13 C -0.5983(6) 0.0067(5) 0.6575(5) 0.0579(19) Uani 1 1 d . . .
C14 C -0.6613(6) -0.0657(5) 0.5747(5) 0.065(2) Uani 1 1 d . . .
H14 H -0.6545 -0.0572 0.5221 0.078 Uiso 1 1 calc R . .
C15 C -0.7338(7) -0.1499(6) 0.5675(5) 0.075(2) Uani 1 1 d . . .
H15 H -0.7766 -0.1984 0.5102 0.090 Uiso 1 1 calc R . .
C16 C -0.7442(7) -0.1637(6) 0.6432(6) 0.076(2) Uani 1 1 d . . .
H16 H -0.7940 -0.2215 0.6384 0.091 Uiso 1 1 calc R . .
C17 C -0.6820(7) -0.0932(6) 0.7251(5) 0.072(2) Uani 1 1 d . . .
H17 H -0.6879 -0.1031 0.7774 0.087 Uiso 1 1 calc R . .
C18 C -0.6114(6) -0.0090(5) 0.7333(5) 0.065(2) Uani 1 1 d . . .
H18 H -0.5707 0.0395 0.7908 0.078 Uiso 1 1 calc R . .
C19 C -0.5566(6) 0.1368(4) 0.5717(4) 0.0492(18) Uani 1 1 d . . .
C20 C -0.6661(7) 0.1232(5) 0.5419(5) 0.075(2) Uani 1 1 d . . .
H20 H -0.7087 0.1007 0.5730 0.090 Uiso 1 1 calc R . .
C21 C -0.7155(7) 0.1423(6) 0.4660(5) 0.081(3) Uani 1 1 d . . .
H21 H -0.7914 0.1320 0.4452 0.097 Uiso 1 1 calc R . .
C22 C -0.6535(8) 0.1760(6) 0.4220(5) 0.078(2) Uani 1 1 d . . .
H22 H -0.6866 0.1887 0.3703 0.094 Uiso 1 1 calc R . .
C23 C -0.5462(7) 0.1912(5) 0.4519(5) 0.073(2) Uani 1 1 d . . .
H23 H -0.5037 0.2156 0.4215 0.088 Uiso 1 1 calc R . .
C24 C -0.4960(6) 0.1717(5) 0.5266(4) 0.059(2) Uani 1 1 d . . .
H24 H -0.4200 0.1825 0.5465 0.071 Uiso 1 1 calc R . .
C25 C -0.1453(8) 0.2069(7) 0.8534(5) 0.079(3) Uani 1 1 d . . .
C26 C -0.0942(8) 0.3014(8) 0.8845(5) 0.101(3) Uani 1 1 d . . .
H26 H -0.1376 0.3376 0.8907 0.122 Uiso 1 1 calc R . .
C27 C 0.0155(11) 0.3485(10) 0.9077(8) 0.169(7) Uani 1 1 d . . .
H27 H 0.0492 0.4150 0.9311 0.203 Uiso 1 1 calc R . .
C28 C 0.0765(11) 0.2892(17) 0.8937(10) 0.196(10) Uani 1 1 d . . .
H28 H 0.1522 0.3186 0.9060 0.235 Uiso 1 1 calc R . .
C29 C 0.0307(13) 0.1920(14) 0.8634(12) 0.191(8) Uani 1 1 d . . .
H29 H 0.0717 0.1537 0.8567 0.229 Uiso 1 1 calc R . .
C30 C -0.0794(9) 0.1569(8) 0.8441(7) 0.111(3) Uani 1 1 d . . .
H30 H -0.1148 0.0906 0.8218 0.133 Uiso 1 1 calc R . .
C31 C -0.2822(7) 0.0928(5) 0.9100(5) 0.062(2) Uani 1 1 d . . .
C32 C -0.1875(7) 0.1316(6) 0.9899(5) 0.077(2) Uani 1 1 d . . .
H32 H -0.1272 0.1865 1.0021 0.092 Uiso 1 1 calc R . .
C33 C -0.1869(8) 0.0828(7) 1.0536(5) 0.085(3) Uani 1 1 d . . .
H33 H -0.1237 0.1050 1.1077 0.102 Uiso 1 1 calc R . .
C34 C -0.2769(9) 0.0051(7) 1.0360(6) 0.092(3) Uani 1 1 d . . .
H34 H -0.2757 -0.0244 1.0788 0.110 Uiso 1 1 calc R . .
C35 C -0.3674(8) -0.0300(6) 0.9579(6) 0.093(3) Uani 1 1 d . . .
H35 H -0.4289 -0.0837 0.9461 0.111 Uiso 1 1 calc R . .
C36 C -0.3687(7) 0.0139(6) 0.8953(5) 0.081(3) Uani 1 1 d . . .
H36 H -0.4316 -0.0117 0.8405 0.097 Uiso 1 1 calc R . .
C37 C -0.3130(6) 0.2726(5) 0.7367(4) 0.0534(19) Uani 1 1 d . . .
C38 C -0.2604(6) 0.3051(5) 0.6980(5) 0.057(2) Uani 1 1 d . . .
C39 C -0.2015(6) 0.3416(5) 0.6496(4) 0.0528(18) Uani 1 1 d . . .
C40 C -0.0923(6) 0.3611(5) 0.6709(4) 0.061(2) Uani 1 1 d . . .
H40 H -0.0523 0.3481 0.7200 0.073 Uiso 1 1 calc R . .
C41 C -0.0386(6) 0.3988(5) 0.6236(4) 0.061(2) Uani 1 1 d . . .
H41 H 0.0378 0.4116 0.6418 0.074 Uiso 1 1 calc R . .
C42 C -0.1934(7) 0.3972(5) 0.5312(4) 0.058(2) Uani 1 1 d . . .
H42 H -0.2312 0.4085 0.4800 0.070 Uiso 1 1 calc R . .
C43 C -0.2558(6) 0.3603(5) 0.5739(4) 0.060(2) Uani 1 1 d . . .
H43 H -0.3322 0.3478 0.5535 0.072 Uiso 1 1 calc R . .
C44 C -0.1850(6) 0.3984(5) 0.3118(4) 0.0482(18) Uani 1 1 d . . .
C45 C -0.2133(6) 0.3256(5) 0.2299(4) 0.058(2) Uani 1 1 d . . .
H45 H -0.2786 0.3041 0.1777 0.070 Uiso 1 1 calc R . .
C46 C -0.1332(6) 0.2912(5) 0.2373(4) 0.0532(19) Uani 1 1 d . . .
H46 H -0.1300 0.2432 0.1925 0.064 Uiso 1 1 calc R . .
C47 C -0.0542(6) 0.3434(5) 0.3279(4) 0.0450(17) Uani 1 1 d . . .
C48 C 0.0420(6) 0.3271(5) 0.3622(4) 0.0524(19) Uani 1 1 d . . .
C49 C 0.1201(6) 0.3756(5) 0.4530(5) 0.0491(18) Uani 1 1 d . . .
C50 C 0.2206(6) 0.3588(5) 0.4873(5) 0.062(2) Uani 1 1 d . . .
H50 H 0.2441 0.3155 0.4561 0.074 Uiso 1 1 calc R . .
C51 C -0.3481(6) 0.4320(5) 0.2515(4) 0.058(2) Uani 1 1 d . . .
C52 C 0.2725(6) 0.4191(5) 0.5738(5) 0.065(2) Uani 1 1 d . . .
H52 H 0.3411 0.4252 0.6146 0.078 Uiso 1 1 calc R . .
C53 C 0.2100(6) 0.4719(5) 0.5946(4) 0.0478(18) Uani 1 1 d . . .
C54 C -0.2412(5) 0.4543(5) 0.3279(4) 0.0428(17) Uani 1 1 d . . .
C55 C -0.4414(7) 0.3633(6) 0.2373(5) 0.070(2) Uani 1 1 d . . .
C56 C -0.5385(7) 0.3357(6) 0.1607(5) 0.086(3) Uani 1 1 d . . .
H56 H -0.6041 0.2869 0.1505 0.104 Uiso 1 1 calc R . .
C57 C -0.5358(8) 0.3817(7) 0.1005(5) 0.084(3) Uani 1 1 d . . .
C58 C -0.4411(8) 0.4518(7) 0.1165(5) 0.082(3) Uani 1 1 d . . .
H58 H -0.4405 0.4819 0.0742 0.099 Uiso 1 1 calc R . .
C59 C -0.3449(7) 0.4814(6) 0.1924(4) 0.066(2) Uani 1 1 d . . .
C60 C -0.4481(7) 0.3100(6) 0.3001(6) 0.101(3) Uani 1 1 d . . .
H60A H -0.5228 0.2629 0.2772 0.152 Uiso 1 1 calc R . .
H60B H -0.4301 0.3538 0.3600 0.152 Uiso 1 1 calc R . .
H60C H -0.3958 0.2789 0.3036 0.152 Uiso 1 1 calc R . .
C61 C -0.6410(7) 0.3479(8) 0.0148(5) 0.131(4) Uani 1 1 d . . .
H61A H -0.6995 0.2972 0.0161 0.196 Uiso 1 1 calc R . .
H61B H -0.6258 0.3249 -0.0383 0.196 Uiso 1 1 calc R . .
H61C H -0.6643 0.4002 0.0124 0.196 Uiso 1 1 calc R . .
C62 C -0.2449(7) 0.5567(6) 0.2060(5) 0.092(3) Uani 1 1 d . . .
H62A H -0.1860 0.5686 0.2626 0.138 Uiso 1 1 calc R . .
H62B H -0.2592 0.6139 0.2083 0.138 Uiso 1 1 calc R . .
H62C H -0.2225 0.5379 0.1561 0.138 Uiso 1 1 calc R . .
C63 C 0.0696(6) 0.2646(5) 0.2989(5) 0.057(2) Uani 1 1 d . . .
C64 C 0.1197(7) 0.2978(6) 0.2443(6) 0.082(3) Uani 1 1 d . . .
C65 C 0.1432(7) 0.2395(7) 0.1853(6) 0.089(3) Uani 1 1 d . . .
H65 H 0.1759 0.2638 0.1491 0.107 Uiso 1 1 calc R . .
C66 C 0.1229(7) 0.1504(7) 0.1756(5) 0.078(3) Uani 1 1 d . . .
C67 C 0.0732(7) 0.1183(6) 0.2298(6) 0.076(3) Uani 1 1 d . . .
H67 H 0.0558 0.0544 0.2239 0.092 Uiso 1 1 calc R . .
C68 C 0.0482(6) 0.1747(6) 0.2916(5) 0.057(2) Uani 1 1 d . . .
C69 C 0.1434(10) 0.3989(7) 0.2517(7) 0.141(5) Uani 1 1 d . . .
H69A H 0.1222 0.4302 0.2981 0.211 Uiso 1 1 calc R . .
H69B H 0.1012 0.4004 0.1939 0.211 Uiso 1 1 calc R . .
H69C H 0.2221 0.4313 0.2678 0.211 Uiso 1 1 calc R . .
C70 C 0.1508(8) 0.0882(6) 0.1076(6) 0.111(3) Uani 1 1 d . . .
H70A H 0.1309 0.0252 0.1102 0.166 Uiso 1 1 calc R . .
H70B H 0.2298 0.1151 0.1219 0.166 Uiso 1 1 calc R . .
H70C H 0.1096 0.0843 0.0471 0.166 Uiso 1 1 calc R . .
C71 C -0.0079(7) 0.1334(6) 0.3443(5) 0.083(3) Uani 1 1 d . . .
H71A H -0.0166 0.0675 0.3297 0.125 Uiso 1 1 calc R . .
H71B H -0.0804 0.1373 0.3293 0.125 Uiso 1 1 calc R . .
H71C H 0.0365 0.1681 0.4086 0.125 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C82 C81 C82 180.0(16) 2_556 . ?
C83 C82 C81 156(3) . . ?
C37 Fe1 C5 95.9(3) . . ?
C37 Fe1 C2 114.0(3) . . ?
C5 Fe1 C2 66.7(3) . . ?
C37 Fe1 C3 151.9(3) . . ?
C5 Fe1 C3 66.1(3) . . ?
C2 Fe1 C3 40.1(3) . . ?
C37 Fe1 C4 132.9(3) . . ?
C5 Fe1 C4 38.6(3) . . ?
C2 Fe1 C4 66.6(3) . . ?
C3 Fe1 C4 39.6(3) . . ?
C37 Fe1 C1 86.5(3) . . ?
C5 Fe1 C1 39.4(3) . . ?
C2 Fe1 C1 39.2(3) . . ?
C3 Fe1 C1 65.8(3) . . ?
C4 Fe1 C1 65.2(4) . . ?
C37 Fe1 P1 83.1(2) . . ?
C5 Fe1 P1 107.1(3) . . ?
C2 Fe1 P1 161.8(3) . . ?
C3 Fe1 P1 121.8(3) . . ?
C4 Fe1 P1 97.6(3) . . ?
C1 Fe1 P1 143.5(2) . . ?
C37 Fe1 P2 86.7(2) . . ?
C5 Fe1 P2 166.4(3) . . ?
C2 Fe1 P2 100.0(2) . . ?
C3 Fe1 P2 106.0(2) . . ?
C4 Fe1 P2 140.4(3) . . ?
C1 Fe1 P2 127.9(3) . . ?
P1 Fe1 P2 86.47(8) . . ?
N2 Ru1 N2 180.000(1) . 2_566 ?
N2 Ru1 N3 90.1(2) . . ?
N2 Ru1 N3 89.9(2) 2_566 . ?
N2 Ru1 N3 89.9(2) . 2_566 ?
N2 Ru1 N3 90.1(2) 2_566 2_566 ?
N3 Ru1 N3 180.000(1) . 2_566 ?
N2 Ru1 N1 86.38(19) . 2_566 ?
N2 Ru1 N1 93.6(2) 2_566 2_566 ?
N3 Ru1 N1 87.46(19) . 2_566 ?
N3 Ru1 N1 92.54(19) 2_566 2_566 ?
N2 Ru1 N1 93.6(2) . . ?
N2 Ru1 N1 86.38(19) 2_566 . ?
N3 Ru1 N1 92.54(19) . . ?
N3 Ru1 N1 87.46(19) 2_566 . ?
N1 Ru1 N1 180.0(3) 2_566 . ?
C13 P1 C11 98.9(3) . . ?
C13 P1 C19 101.8(3) . . ?
C11 P1 C19 103.2(3) . . ?
C13 P1 Fe1 122.6(2) . . ?
C11 P1 Fe1 106.6(2) . . ?
C19 P1 Fe1 120.2(2) . . ?
C25 P2 C31 100.2(4) . . ?
C25 P2 C12 104.4(4) . . ?
C31 P2 C12 100.7(3) . . ?
C25 P2 Fe1 117.2(3) . . ?
C31 P2 Fe1 123.1(3) . . ?
C12 P2 Fe1 108.8(2) . . ?
C42 N1 C41 114.7(6) . . ?
C42 N1 Ru1 122.2(4) . . ?
C41 N1 Ru1 122.0(5) . . ?
C47 N2 C44 106.4(5) . . ?
C47 N2 Ru1 127.1(4) . . ?
C44 N2 Ru1 126.2(5) . . ?
C49 N3 C53 108.9(5) . . ?
C49 N3 Ru1 124.9(4) . . ?
C53 N3 Ru1 125.5(5) . . ?
C2 C1 C5 108.2(8) . . ?
C2 C1 C6 125.1(9) . . ?
C5 C1 C6 126.6(8) . . ?
C2 C1 Fe1 69.3(4) . . ?
C5 C1 Fe1 68.7(5) . . ?
C6 C1 Fe1 129.4(6) . . ?
C1 C2 C3 106.9(8) . . ?
C1 C2 C7 127.8(8) . . ?
C3 C2 C7 124.3(7) . . ?
C1 C2 Fe1 71.5(4) . . ?
C3 C2 Fe1 70.1(4) . . ?
C7 C2 Fe1 132.2(6) . . ?
C4 C3 C2 107.6(7) . . ?
C4 C3 C8 127.5(9) . . ?
C2 C3 C8 124.2(7) . . ?
C4 C3 Fe1 70.7(5) . . ?
C2 C3 Fe1 69.8(4) . . ?
C8 C3 Fe1 132.1(5) . . ?
C5 C4 C3 108.2(8) . . ?
C5 C4 C9 126.5(8) . . ?
C3 C4 C9 125.0(9) . . ?
C5 C4 Fe1 69.5(5) . . ?
C3 C4 Fe1 69.7(5) . . ?
C9 C4 Fe1 131.6(6) . . ?
C4 C5 C1 108.8(8) . . ?
C4 C5 C10 130.1(9) . . ?
C1 C5 C10 121.0(9) . . ?
C4 C5 Fe1 71.8(5) . . ?
C1 C5 Fe1 71.9(5) . . ?
C10 C5 Fe1 125.0(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 106.6(4) . . ?
C12 C11 H11A 110.4 . . ?
P1 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
P1 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 P2 110.1(5) . . ?
C11 C12 H12A 109.6 . . ?
P2 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
P2 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C18 117.5(7) . . ?
C14 C13 P1 122.3(5) . . ?
C18 C13 P1 119.9(6) . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.7(7) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.6(6) . . ?
C20 C19 P1 120.7(6) . . ?
C24 C19 P1 120.7(5) . . ?
C19 C20 C21 120.5(8) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.6(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.2(8) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 120.1(7) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 115.7(10) . . ?
C26 C25 P2 123.1(9) . . ?
C30 C25 P2 121.2(8) . . ?
C25 C26 C27 124.7(12) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 115.0(14) . . ?
C26 C27 H27 122.5 . . ?
C28 C27 H27 122.5 . . ?
C29 C28 C27 123.8(15) . . ?
C29 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C30 C29 C28 113.2(17) . . ?
C30 C29 H29 123.4 . . ?
C28 C29 H29 123.4 . . ?
C29 C30 C25 127.5(13) . . ?
C29 C30 H30 116.2 . . ?
C25 C30 H30 116.2 . . ?
C36 C31 C32 120.1(7) . . ?
C36 C31 P2 120.4(5) . . ?
C32 C31 P2 119.5(6) . . ?
C31 C32 C33 116.4(8) . . ?
C31 C32 H32 121.8 . . ?
C33 C32 H32 121.8 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.9(8) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.2(9) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 122.5(8) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C38 C37 Fe1 177.7(7) . . ?
C37 C38 C39 178.1(8) . . ?
C40 C39 C43 115.4(6) . . ?
C40 C39 C38 124.2(6) . . ?
C43 C39 C38 120.4(7) . . ?
C39 C40 C41 121.9(6) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
N1 C41 C40 123.3(6) . . ?
N1 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
N1 C42 C43 127.2(6) . . ?
N1 C42 H42 116.4 . . ?
C43 C42 H42 116.4 . . ?
C42 C43 C39 117.4(7) . . ?
C42 C43 H43 121.3 . . ?
C39 C43 H43 121.3 . . ?
C54 C44 N2 125.7(6) . . ?
C54 C44 C45 126.8(6) . . ?
N2 C44 C45 107.5(6) . . ?
C46 C45 C44 109.7(6) . . ?
C46 C45 H45 125.1 . . ?
C44 C45 H45 125.1 . . ?
C45 C46 C47 104.6(6) . . ?
C45 C46 H46 127.7 . . ?
C47 C46 H46 127.7 . . ?
N2 C47 C48 126.3(6) . . ?
N2 C47 C46 111.7(6) . . ?
C48 C47 C46 122.0(7) . . ?
C47 C48 C49 123.2(6) . . ?
C47 C48 C63 118.2(6) . . ?
C49 C48 C63 118.3(6) . . ?
N3 C49 C48 127.6(6) . . ?
N3 C49 C50 109.8(6) . . ?
C48 C49 C50 122.6(7) . . ?
C52 C50 C49 104.3(6) . . ?
C52 C50 H50 127.9 . . ?
C49 C50 H50 127.9 . . ?
C55 C51 C59 121.3(7) . . ?
C55 C51 C54 120.9(6) . . ?
C59 C51 C54 117.7(7) . . ?
C50 C52 C53 110.3(7) . . ?
C50 C52 H52 124.8 . . ?
C53 C52 H52 124.8 . . ?
C54 C53 N3 126.2(6) 2_566 . ?
C54 C53 C52 126.9(6) 2_566 . ?
N3 C53 C52 106.6(6) . . ?
C44 C54 C53 126.4(6) . 2_566 ?
C44 C54 C51 116.0(6) . . ?
C53 C54 C51 117.6(6) 2_566 . ?
C51 C55 C56 120.9(7) . . ?
C51 C55 C60 122.6(7) . . ?
C56 C55 C60 116.5(8) . . ?
C57 C56 C55 118.5(8) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C58 C57 C56 119.8(7) . . ?
C58 C57 C61 122.2(8) . . ?
C56 C57 C61 117.9(9) . . ?
C57 C58 C59 122.7(8) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C51 116.7(8) . . ?
C58 C59 C62 120.5(7) . . ?
C51 C59 C62 122.7(6) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 118.1(7) . . ?
C68 C63 C48 121.0(7) . . ?
C64 C63 C48 120.9(7) . . ?
C65 C64 C63 120.6(7) . . ?
C65 C64 C69 121.0(8) . . ?
C63 C64 C69 118.4(8) . . ?
C66 C65 C64 123.3(9) . . ?
C66 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
C65 C66 C67 115.6(8) . . ?
C65 C66 C70 120.9(9) . . ?
C67 C66 C70 123.5(9) . . ?
C68 C67 C66 123.5(8) . . ?
C68 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
C63 C68 C67 118.9(8) . . ?
C63 C68 C71 121.4(8) . . ?
C67 C68 C71 119.5(8) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C81 C82 1.51(3) 2_556 ?
C81 C82 1.51(3) . ?
C82 C83 1.23(3) . ?
Fe1 C37 1.879(7) . ?
Fe1 C5 2.087(8) . ?
Fe1 C2 2.099(7) . ?
Fe1 C3 2.103(7) . ?
Fe1 C4 2.117(9) . ?
Fe1 C1 2.128(8) . ?
Fe1 P1 2.162(2) . ?
Fe1 P2 2.186(2) . ?
Ru1 N2 2.025(5) . ?
Ru1 N2 2.025(5) 2_566 ?
Ru1 N3 2.058(5) . ?
Ru1 N3 2.058(5) 2_566 ?
Ru1 N1 2.073(5) 2_566 ?
Ru1 N1 2.073(5) . ?
P1 C13 1.818(7) . ?
P1 C11 1.822(7) . ?
P1 C19 1.829(6) . ?
P2 C25 1.805(10) . ?
P2 C31 1.831(7) . ?
P2 C12 1.835(7) . ?
N1 C42 1.307(8) . ?
N1 C41 1.334(7) . ?
N2 C47 1.340(7) . ?
N2 C44 1.400(7) . ?
N3 C49 1.331(7) . ?
N3 C53 1.384(7) . ?
C1 C2 1.419(9) . ?
C1 C5 1.421(11) . ?
C1 C6 1.486(11) . ?
C2 C3 1.441(10) . ?
C2 C7 1.516(10) . ?
C3 C4 1.430(10) . ?
C3 C8 1.513(10) . ?
C4 C5 1.391(11) . ?
C4 C9 1.530(11) . ?
C5 C10 1.522(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.390(9) . ?
C13 C18 1.405(9) . ?
C14 C15 1.383(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.377(9) . ?
C19 C24 1.381(9) . ?
C20 C21 1.404(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.342(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.354(11) . ?
C25 C30 1.382(11) . ?
C26 C27 1.368(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.45(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.378(10) . ?
C31 C32 1.405(9) . ?
C32 C33 1.470(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.205(9) . ?
C38 C39 1.420(9) . ?
C39 C40 1.362(9) . ?
C39 C43 1.415(8) . ?
C40 C41 1.371(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.376(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C54 1.363(8) . ?
C44 C45 1.419(8) . ?
C45 C46 1.352(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.435(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(9) . ?
C48 C49 1.429(9) . ?
C48 C63 1.479(9) . ?
C49 C50 1.460(9) . ?
C50 C52 1.354(9) . ?
C50 H50 0.9500 . ?
C51 C55 1.346(9) . ?
C51 C59 1.413(9) . ?
C51 C54 1.515(8) . ?
C52 C53 1.418(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(8) 2_566 ?
C54 C53 1.368(8) 2_566 ?
C55 C56 1.415(9) . ?
C55 C60 1.514(10) . ?
C56 C57 1.390(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.361(11) . ?
C57 C61 1.546(10) . ?
C58 C59 1.395(10) . ?
C58 H58 0.9500 . ?
C59 C62 1.466(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.345(9) . ?
C63 C64 1.415(10) . ?
C64 C65 1.359(10) . ?
C64 C69 1.517(11) . ?
C65 C66 1.326(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.401(11) . ?
C66 C70 1.528(10) . ?
C67 C68 1.386(10) . ?
C67 H67 0.9500 . ?
C68 C71 1.492(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C82 C81 C82 C83 41(100) 2_556 . . . ?
C37 Fe1 P1 C13 171.1(3) . . . . ?
C5 Fe1 P1 C13 -94.8(4) . . . . ?
C2 Fe1 P1 C13 -27.7(7) . . . . ?
C3 Fe1 P1 C13 -22.7(4) . . . . ?
C4 Fe1 P1 C13 -56.4(4) . . . . ?
C1 Fe1 P1 C13 -114.2(5) . . . . ?
P2 Fe1 P1 C13 84.0(3) . . . . ?
C37 Fe1 P1 C11 58.7(3) . . . . ?
C5 Fe1 P1 C11 152.8(4) . . . . ?
C2 Fe1 P1 C11 -140.2(7) . . . . ?
C3 Fe1 P1 C11 -135.1(3) . . . . ?
C4 Fe1 P1 C11 -168.8(3) . . . . ?
C1 Fe1 P1 C11 133.3(5) . . . . ?
P2 Fe1 P1 C11 -28.4(2) . . . . ?
C37 Fe1 P1 C19 -58.0(3) . . . . ?
C5 Fe1 P1 C19 36.0(4) . . . . ?
C2 Fe1 P1 C19 103.1(7) . . . . ?
C3 Fe1 P1 C19 108.1(4) . . . . ?
C4 Fe1 P1 C19 74.5(4) . . . . ?
C1 Fe1 P1 C19 16.6(5) . . . . ?
P2 Fe1 P1 C19 -145.2(3) . . . . ?
C37 Fe1 P2 C25 40.9(4) . . . . ?
C5 Fe1 P2 C25 -60.7(13) . . . . ?
C2 Fe1 P2 C25 -73.0(4) . . . . ?
C3 Fe1 P2 C25 -113.7(4) . . . . ?
C4 Fe1 P2 C25 -138.2(5) . . . . ?
C1 Fe1 P2 C25 -42.2(4) . . . . ?
P1 Fe1 P2 C25 124.2(3) . . . . ?
C37 Fe1 P2 C31 165.7(4) . . . . ?
C5 Fe1 P2 C31 64.1(13) . . . . ?
C2 Fe1 P2 C31 51.9(4) . . . . ?
C3 Fe1 P2 C31 11.1(4) . . . . ?
C4 Fe1 P2 C31 -13.4(5) . . . . ?
C1 Fe1 P2 C31 82.7(4) . . . . ?
P1 Fe1 P2 C31 -111.0(3) . . . . ?
C37 Fe1 P2 C12 -77.2(3) . . . . ?
C5 Fe1 P2 C12 -178.7(12) . . . . ?
C2 Fe1 P2 C12 169.0(4) . . . . ?
C3 Fe1 P2 C12 128.3(4) . . . . ?
C4 Fe1 P2 C12 103.7(5) . . . . ?
C1 Fe1 P2 C12 -160.2(4) . . . . ?
P1 Fe1 P2 C12 6.1(3) . . . . ?
N2 Ru1 N1 C42 -63.2(5) . . . . ?
N2 Ru1 N1 C42 116.8(5) 2_566 . . . ?
N3 Ru1 N1 C42 -153.5(5) . . . . ?
N3 Ru1 N1 C42 26.5(5) 2_566 . . . ?
N1 Ru1 N1 C42 0(100) 2_566 . . . ?
N2 Ru1 N1 C41 129.2(5) . . . . ?
N2 Ru1 N1 C41 -50.8(5) 2_566 . . . ?
N3 Ru1 N1 C41 38.9(5) . . . . ?
N3 Ru1 N1 C41 -141.1(5) 2_566 . . . ?
N1 Ru1 N1 C41 -168(100) 2_566 . . . ?
N2 Ru1 N2 C47 -139(100) 2_566 . . . ?
N3 Ru1 N2 C47 -7.7(5) . . . . ?
N3 Ru1 N2 C47 172.3(5) 2_566 . . . ?
N1 Ru1 N2 C47 79.8(5) 2_566 . . . ?
N1 Ru1 N2 C47 -100.2(5) . . . . ?
N2 Ru1 N2 C44 47(100) 2_566 . . . ?
N3 Ru1 N2 C44 178.5(5) . . . . ?
N3 Ru1 N2 C44 -1.5(5) 2_566 . . . ?
N1 Ru1 N2 C44 -94.0(5) 2_566 . . . ?
N1 Ru1 N2 C44 86.0(5) . . . . ?
N2 Ru1 N3 C49 8.9(5) . . . . ?
N2 Ru1 N3 C49 -171.1(5) 2_566 . . . ?
N3 Ru1 N3 C49 9(100) 2_566 . . . ?
N1 Ru1 N3 C49 -77.5(5) 2_566 . . . ?
N1 Ru1 N3 C49 102.5(5) . . . . ?
N2 Ru1 N3 C53 177.7(5) . . . . ?
N2 Ru1 N3 C53 -2.3(5) 2_566 . . . ?
N3 Ru1 N3 C53 177(100) 2_566 . . . ?
N1 Ru1 N3 C53 91.3(5) 2_566 . . . ?
N1 Ru1 N3 C53 -88.7(5) . . . . ?
C37 Fe1 C1 C2 -135.9(6) . . . . ?
C5 Fe1 C1 C2 120.4(8) . . . . ?
C3 Fe1 C1 C2 39.1(5) . . . . ?
C4 Fe1 C1 C2 82.9(6) . . . . ?
P1 Fe1 C1 C2 150.5(4) . . . . ?
P2 Fe1 C1 C2 -52.8(6) . . . . ?
C37 Fe1 C1 C5 103.7(5) . . . . ?
C2 Fe1 C1 C5 -120.4(8) . . . . ?
C3 Fe1 C1 C5 -81.3(5) . . . . ?
C4 Fe1 C1 C5 -37.5(5) . . . . ?
P1 Fe1 C1 C5 30.1(7) . . . . ?
P2 Fe1 C1 C5 -173.2(4) . . . . ?
C37 Fe1 C1 C6 -16.9(8) . . . . ?
C5 Fe1 C1 C6 -120.6(10) . . . . ?
C2 Fe1 C1 C6 119.0(11) . . . . ?
C3 Fe1 C1 C6 158.2(9) . . . . ?
C4 Fe1 C1 C6 -158.1(9) . . . . ?
P1 Fe1 C1 C6 -90.5(9) . . . . ?
P2 Fe1 C1 C6 66.2(8) . . . . ?
C5 C1 C2 C3 -3.6(9) . . . . ?
C6 C1 C2 C3 174.2(8) . . . . ?
Fe1 C1 C2 C3 -61.5(5) . . . . ?
C5 C1 C2 C7 -172.7(8) . . . . ?
C6 C1 C2 C7 5.2(14) . . . . ?
Fe1 C1 C2 C7 129.5(9) . . . . ?
C5 C1 C2 Fe1 57.8(6) . . . . ?
C6 C1 C2 Fe1 -124.3(9) . . . . ?
C37 Fe1 C2 C1 49.5(6) . . . . ?
C5 Fe1 C2 C1 -36.6(5) . . . . ?
C3 Fe1 C2 C1 -116.6(7) . . . . ?
C4 Fe1 C2 C1 -78.8(6) . . . . ?
P1 Fe1 C2 C1 -110.0(7) . . . . ?
P2 Fe1 C2 C1 140.3(5) . . . . ?
C37 Fe1 C2 C3 166.1(4) . . . . ?
C5 Fe1 C2 C3 80.1(5) . . . . ?
C4 Fe1 C2 C3 37.8(5) . . . . ?
C1 Fe1 C2 C3 116.6(7) . . . . ?
P1 Fe1 C2 C3 6.7(9) . . . . ?
P2 Fe1 C2 C3 -103.1(4) . . . . ?
C37 Fe1 C2 C7 -75.2(8) . . . . ?
C5 Fe1 C2 C7 -161.2(9) . . . . ?
C3 Fe1 C2 C7 118.7(9) . . . . ?
C4 Fe1 C2 C7 156.5(9) . . . . ?
C1 Fe1 C2 C7 -124.7(11) . . . . ?
P1 Fe1 C2 C7 125.4(8) . . . . ?
P2 Fe1 C2 C7 15.6(8) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C7 C2 C3 C4 170.9(7) . . . . ?
Fe1 C2 C3 C4 -61.0(5) . . . . ?
C1 C2 C3 C8 -169.7(7) . . . . ?
C7 C2 C3 C8 -0.2(12) . . . . ?
Fe1 C2 C3 C8 127.9(7) . . . . ?
C1 C2 C3 Fe1 62.4(5) . . . . ?
C7 C2 C3 Fe1 -128.1(8) . . . . ?
C37 Fe1 C3 C4 90.2(8) . . . . ?
C5 Fe1 C3 C4 36.4(5) . . . . ?
C2 Fe1 C3 C4 118.0(7) . . . . ?
C1 Fe1 C3 C4 79.7(5) . . . . ?
P1 Fe1 C3 C4 -59.6(6) . . . . ?
P2 Fe1 C3 C4 -155.5(5) . . . . ?
C37 Fe1 C3 C2 -27.8(8) . . . . ?
C5 Fe1 C3 C2 -81.6(5) . . . . ?
C4 Fe1 C3 C2 -118.0(7) . . . . ?
C1 Fe1 C3 C2 -38.3(5) . . . . ?
P1 Fe1 C3 C2 -177.6(3) . . . . ?
P2 Fe1 C3 C2 86.5(4) . . . . ?
C37 Fe1 C3 C8 -146.2(8) . . . . ?
C5 Fe1 C3 C8 160.1(10) . . . . ?
C2 Fe1 C3 C8 -118.4(10) . . . . ?
C4 Fe1 C3 C8 123.7(11) . . . . ?
C1 Fe1 C3 C8 -156.6(10) . . . . ?
P1 Fe1 C3 C8 64.1(9) . . . . ?
P2 Fe1 C3 C8 -31.8(9) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C8 C3 C4 C5 172.1(7) . . . . ?
Fe1 C3 C4 C5 -59.0(6) . . . . ?
C2 C3 C4 C9 -172.4(7) . . . . ?
C8 C3 C4 C9 -1.7(13) . . . . ?
Fe1 C3 C4 C9 127.2(8) . . . . ?
C2 C3 C4 Fe1 60.4(5) . . . . ?
C8 C3 C4 Fe1 -128.9(8) . . . . ?
C37 Fe1 C4 C5 -20.4(7) . . . . ?
C2 Fe1 C4 C5 81.3(5) . . . . ?
C3 Fe1 C4 C5 119.6(7) . . . . ?
C1 Fe1 C4 C5 38.2(5) . . . . ?
P1 Fe1 C4 C5 -108.0(5) . . . . ?
P2 Fe1 C4 C5 158.4(4) . . . . ?
C37 Fe1 C4 C3 -140.0(5) . . . . ?
C5 Fe1 C4 C3 -119.6(7) . . . . ?
C2 Fe1 C4 C3 -38.3(5) . . . . ?
C1 Fe1 C4 C3 -81.4(5) . . . . ?
P1 Fe1 C4 C3 132.3(5) . . . . ?
P2 Fe1 C4 C3 38.7(7) . . . . ?
C37 Fe1 C4 C9 100.7(9) . . . . ?
C5 Fe1 C4 C9 121.1(11) . . . . ?
C2 Fe1 C4 C9 -157.5(10) . . . . ?
C3 Fe1 C4 C9 -119.2(11) . . . . ?
C1 Fe1 C4 C9 159.4(10) . . . . ?
P1 Fe1 C4 C9 13.1(9) . . . . ?
P2 Fe1 C4 C9 -80.5(9) . . . . ?
C3 C4 C5 C1 -3.7(9) . . . . ?
C9 C4 C5 C1 170.0(8) . . . . ?
Fe1 C4 C5 C1 -62.8(6) . . . . ?
C3 C4 C5 C10 180.0(8) . . . . ?
C9 C4 C5 C10 -6.4(14) . . . . ?
Fe1 C4 C5 C10 120.9(9) . . . . ?
C3 C4 C5 Fe1 59.1(6) . . . . ?
C9 C4 C5 Fe1 -127.2(8) . . . . ?
C2 C1 C5 C4 4.6(10) . . . . ?
C6 C1 C5 C4 -173.2(8) . . . . ?
Fe1 C1 C5 C4 62.7(6) . . . . ?
C2 C1 C5 C10 -178.7(7) . . . . ?
C6 C1 C5 C10 3.5(13) . . . . ?
Fe1 C1 C5 C10 -120.5(8) . . . . ?
C2 C1 C5 Fe1 -58.2(6) . . . . ?
C6 C1 C5 Fe1 124.0(9) . . . . ?
C37 Fe1 C5 C4 165.1(5) . . . . ?
C2 Fe1 C5 C4 -81.3(5) . . . . ?
C3 Fe1 C5 C4 -37.3(5) . . . . ?
C1 Fe1 C5 C4 -117.7(7) . . . . ?
P1 Fe1 C5 C4 80.5(5) . . . . ?
P2 Fe1 C5 C4 -94.4(13) . . . . ?
C37 Fe1 C5 C1 -77.2(5) . . . . ?
C2 Fe1 C5 C1 36.4(5) . . . . ?
C3 Fe1 C5 C1 80.4(5) . . . . ?
C4 Fe1 C5 C1 117.7(7) . . . . ?
P1 Fe1 C5 C1 -161.8(4) . . . . ?
P2 Fe1 C5 C1 23.3(15) . . . . ?
C37 Fe1 C5 C10 38.4(9) . . . . ?
C2 Fe1 C5 C10 152.0(10) . . . . ?
C3 Fe1 C5 C10 -164.0(10) . . . . ?
C4 Fe1 C5 C10 -126.7(11) . . . . ?
C1 Fe1 C5 C10 115.6(11) . . . . ?
P1 Fe1 C5 C10 -46.2(9) . . . . ?
P2 Fe1 C5 C10 138.9(9) . . . . ?
C13 P1 C11 C12 -78.7(5) . . . . ?
C19 P1 C11 C12 176.8(5) . . . . ?
Fe1 P1 C11 C12 49.3(5) . . . . ?
P1 C11 C12 P2 -44.6(6) . . . . ?
C25 P2 C12 C11 -103.2(6) . . . . ?
C31 P2 C12 C11 153.3(5) . . . . ?
Fe1 P2 C12 C11 22.6(6) . . . . ?
C11 P1 C13 C14 -64.5(6) . . . . ?
C19 P1 C13 C14 41.1(7) . . . . ?
Fe1 P1 C13 C14 179.2(5) . . . . ?
C11 P1 C13 C18 108.5(6) . . . . ?
C19 P1 C13 C18 -145.9(6) . . . . ?
Fe1 P1 C13 C18 -7.8(7) . . . . ?
C18 C13 C14 C15 -0.1(11) . . . . ?
P1 C13 C14 C15 173.0(6) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C15 C16 C17 C18 1.3(13) . . . . ?
C16 C17 C18 C13 -1.9(12) . . . . ?
C14 C13 C18 C17 1.3(11) . . . . ?
P1 C13 C18 C17 -172.0(6) . . . . ?
C13 P1 C19 C20 39.7(7) . . . . ?
C11 P1 C19 C20 141.9(6) . . . . ?
Fe1 P1 C19 C20 -99.6(6) . . . . ?
C13 P1 C19 C24 -142.4(6) . . . . ?
C11 P1 C19 C24 -40.3(6) . . . . ?
Fe1 P1 C19 C24 78.2(6) . . . . ?
C24 C19 C20 C21 1.5(11) . . . . ?
P1 C19 C20 C21 179.4(6) . . . . ?
C19 C20 C21 C22 -0.9(12) . . . . ?
C20 C21 C22 C23 -0.5(13) . . . . ?
C21 C22 C23 C24 1.1(13) . . . . ?
C20 C19 C24 C23 -0.9(11) . . . . ?
P1 C19 C24 C23 -178.7(5) . . . . ?
C22 C23 C24 C19 -0.5(12) . . . . ?
C31 P2 C25 C26 -115.4(7) . . . . ?
C12 P2 C25 C26 140.7(7) . . . . ?
Fe1 P2 C25 C26 20.3(8) . . . . ?
C31 P2 C25 C30 64.4(8) . . . . ?
C12 P2 C25 C30 -39.5(7) . . . . ?
Fe1 P2 C25 C30 -159.9(6) . . . . ?
C30 C25 C26 C27 -1.0(13) . . . . ?
P2 C25 C26 C27 178.8(7) . . . . ?
C25 C26 C27 C28 2.1(15) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C26 C25 C30 C29 0.6(16) . . . . ?
P2 C25 C30 C29 -179.2(10) . . . . ?
C25 P2 C31 C36 -155.7(7) . . . . ?
C12 P2 C31 C36 -48.8(7) . . . . ?
Fe1 P2 C31 C36 72.2(7) . . . . ?
C25 P2 C31 C32 24.3(7) . . . . ?
C12 P2 C31 C32 131.2(6) . . . . ?
Fe1 P2 C31 C32 -107.8(6) . . . . ?
C36 C31 C32 C33 0.9(11) . . . . ?
P2 C31 C32 C33 -179.2(5) . . . . ?
C31 C32 C33 C34 -2.2(12) . . . . ?
C32 C33 C34 C35 1.9(13) . . . . ?
C33 C34 C35 C36 -0.2(14) . . . . ?
C32 C31 C36 C35 0.7(12) . . . . ?
P2 C31 C36 C35 -179.2(7) . . . . ?
C34 C35 C36 C31 -1.1(14) . . . . ?
C5 Fe1 C37 C38 35(16) . . . . ?
C2 Fe1 C37 C38 -32(16) . . . . ?
C3 Fe1 C37 C38 -13(16) . . . . ?
C4 Fe1 C37 C38 48(16) . . . . ?
C1 Fe1 C37 C38 -3(15) . . . . ?
P1 Fe1 C37 C38 142(15) . . . . ?
P2 Fe1 C37 C38 -132(15) . . . . ?
Fe1 C37 C38 C39 -117(23) . . . . ?
C37 C38 C39 C40 -145(23) . . . . ?
C37 C38 C39 C43 35(24) . . . . ?
C43 C39 C40 C41 1.9(11) . . . . ?
C38 C39 C40 C41 -178.1(7) . . . . ?
C42 N1 C41 C40 -1.4(10) . . . . ?
Ru1 N1 C41 C40 167.1(6) . . . . ?
C39 C40 C41 N1 -0.7(12) . . . . ?
C41 N1 C42 C43 2.2(11) . . . . ?
Ru1 N1 C42 C43 -166.3(6) . . . . ?
N1 C42 C43 C39 -0.9(11) . . . . ?
C40 C39 C43 C42 -1.2(10) . . . . ?
C38 C39 C43 C42 178.8(6) . . . . ?
C47 N2 C44 C54 -174.8(6) . . . . ?
Ru1 N2 C44 C54 0.1(9) . . . . ?
C47 N2 C44 C45 2.8(6) . . . . ?
Ru1 N2 C44 C45 177.7(4) . . . . ?
C54 C44 C45 C46 174.8(6) . . . . ?
N2 C44 C45 C46 -2.7(7) . . . . ?
C44 C45 C46 C47 1.4(7) . . . . ?
C44 N2 C47 C48 179.1(6) . . . . ?
Ru1 N2 C47 C48 4.3(9) . . . . ?
C44 N2 C47 C46 -2.0(7) . . . . ?
Ru1 N2 C47 C46 -176.8(4) . . . . ?
C45 C46 C47 N2 0.4(7) . . . . ?
C45 C46 C47 C48 179.3(6) . . . . ?
N2 C47 C48 C49 1.1(10) . . . . ?
C46 C47 C48 C49 -177.6(6) . . . . ?
N2 C47 C48 C63 -171.9(6) . . . . ?
C46 C47 C48 C63 9.3(9) . . . . ?
C53 N3 C49 C48 -177.6(6) . . . . ?
Ru1 N3 C49 C48 -7.2(9) . . . . ?
C53 N3 C49 C50 2.1(7) . . . . ?
Ru1 N3 C49 C50 172.5(4) . . . . ?
C47 C48 C49 N3 0.6(11) . . . . ?
C63 C48 C49 N3 173.7(6) . . . . ?
C47 C48 C49 C50 -179.1(6) . . . . ?
C63 C48 C49 C50 -6.0(9) . . . . ?
N3 C49 C50 C52 -1.3(7) . . . . ?
C48 C49 C50 C52 178.4(6) . . . . ?
C49 C50 C52 C53 0.0(8) . . . . ?
C49 N3 C53 C54 172.2(6) . . . 2_566 ?
Ru1 N3 C53 C54 1.9(9) . . . 2_566 ?
C49 N3 C53 C52 -2.0(7) . . . . ?
Ru1 N3 C53 C52 -172.3(4) . . . . ?
C50 C52 C53 C54 -172.9(6) . . . 2_566 ?
C50 C52 C53 N3 1.2(8) . . . . ?
N2 C44 C54 C53 1.3(10) . . . 2_566 ?
C45 C44 C54 C53 -175.8(6) . . . 2_566 ?
N2 C44 C54 C51 -179.3(6) . . . . ?
C45 C44 C54 C51 3.6(9) . . . . ?
C55 C51 C54 C44 82.1(8) . . . . ?
C59 C51 C54 C44 -93.9(8) . . . . ?
C55 C51 C54 C53 -98.4(8) . . . 2_566 ?
C59 C51 C54 C53 85.6(8) . . . 2_566 ?
C59 C51 C55 C56 2.6(12) . . . . ?
C54 C51 C55 C56 -173.3(7) . . . . ?
C59 C51 C55 C60 -179.0(7) . . . . ?
C54 C51 C55 C60 5.1(12) . . . . ?
C51 C55 C56 C57 -0.5(12) . . . . ?
C60 C55 C56 C57 -179.0(8) . . . . ?
C55 C56 C57 C58 -0.4(13) . . . . ?
C55 C56 C57 C61 177.3(7) . . . . ?
C56 C57 C58 C59 -0.8(13) . . . . ?
C61 C57 C58 C59 -178.4(7) . . . . ?
C57 C58 C59 C51 2.7(12) . . . . ?
C57 C58 C59 C62 179.4(8) . . . . ?
C55 C51 C59 C58 -3.6(11) . . . . ?
C54 C51 C59 C58 172.4(7) . . . . ?
C55 C51 C59 C62 179.8(8) . . . . ?
C54 C51 C59 C62 -4.2(11) . . . . ?
C47 C48 C63 C68 -100.4(7) . . . . ?
C49 C48 C63 C68 86.2(8) . . . . ?
C47 C48 C63 C64 79.8(9) . . . . ?
C49 C48 C63 C64 -93.6(8) . . . . ?
C68 C63 C64 C65 1.2(12) . . . . ?
C48 C63 C64 C65 -179.0(7) . . . . ?
C68 C63 C64 C69 179.6(8) . . . . ?
C48 C63 C64 C69 -0.6(12) . . . . ?
C63 C64 C65 C66 -0.9(14) . . . . ?
C69 C64 C65 C66 -179.2(9) . . . . ?
C64 C65 C66 C67 0.9(13) . . . . ?
C64 C65 C66 C70 179.7(9) . . . . ?
C65 C66 C67 C68 -1.4(12) . . . . ?
C70 C66 C67 C68 179.9(7) . . . . ?
C64 C63 C68 C67 -1.6(10) . . . . ?
C48 C63 C68 C67 178.5(6) . . . . ?
C64 C63 C68 C71 -177.9(7) . . . . ?
C48 C63 C68 C71 2.2(10) . . . . ?
C66 C67 C68 C63 1.8(11) . . . . ?
C66 C67 C68 C71 178.2(7) . . . . ?
