#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:51:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178585 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/96/4069683.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_4069683
loop_
_publ_author_name
'Tanaka, Yuya'
'Shaw-Taberlet, Jennifer A.'
'Justaud, Frédéric'
'Cador, Olivier'
'Roisnel, Thierry'
'Akita, Munetaka'
'Hamon, Jean-René'
'Lapinte, Claude'
_publ_section_title
;
 Electronic and Magnetic Couplings in Free and π-Coordinated
 1,4-Diethynylnaphthalene-Bridged [Cp*(dppe)Fe]n+(n= 0, 1) Units
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4656
_journal_paper_doi               10.1021/om900352q
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H99 Fe2 P4 Ru, P F6'
_chemical_formula_sum            'C96 H99 F6 Fe2 P5 Ru'
_chemical_formula_weight         1734.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-09-17T16:51:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.49240(10)
_cell_length_b                   20.2251(2)
_cell_length_c                   26.9637(3)
_cell_measurement_reflns_used    11648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     9539.37(15)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.144767E-1
_diffrn_orient_matrix_UB_12      -0.345552E-1
_diffrn_orient_matrix_UB_13      -0.248077E-1
_diffrn_orient_matrix_UB_21      0.31877E-2
_diffrn_orient_matrix_UB_22      -0.336092E-1
_diffrn_orient_matrix_UB_23      0.271224E-1
_diffrn_orient_matrix_UB_31      -0.552124E-1
_diffrn_orient_matrix_UB_32      -0.110008E-1
_diffrn_orient_matrix_UB_33      -0.49387E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21005
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+8.0237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                7935
_reflns_number_total             11104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900352q_si_003.cif
_cod_data_source_block           renum
_cod_database_code               4069683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
_atom_site_refinement_flags
Fe1 Fe 0.35163(2) 0.12844(2) 0.467796(16) 0.03953(14) Uani 1 d .
Ru1 Ru 0.29193(3) 0.32071(2) 0.25 0.05462(15) Uani 1 d S
P101 P 0.32965(5) 0.22932(4) 0.49324(3) 0.0457(2) Uani 1 d .
P102 P 0.22785(5) 0.11893(4) 0.46249(3) 0.04092(19) Uani 1 d .
C101 C 0.3999(2) 0.03660(17) 0.44877(14) 0.0537(8) Uani 1 d .
C102 C 0.3739(2) 0.03366(17) 0.49868(13) 0.0519(8) Uani 1 d .
C103 C 0.4131(2) 0.08174(18) 0.52701(13) 0.0554(9) Uani 1 d .
C104 C 0.46587(19) 0.11403(18) 0.49438(15) 0.0560(9) Uani 1 d .
C105 C 0.45806(19) 0.08603(18) 0.44696(14) 0.0554(9) Uani 1 d .
C106 C 0.3775(3) -0.0069(2) 0.40631(17) 0.0738(11) Uani 1 d .
H10A H 0.4038 0.0071 0.3769 0.111 Uiso 1 calc R
H10B H 0.3234 -0.004 0.4011 0.111 Uiso 1 calc R
H10C H 0.3911 -0.0519 0.4137 0.111 Uiso 1 calc R
C107 C 0.3224(2) -0.0196(2) 0.51926(18) 0.0696(11) Uani 1 d .
H10D H 0.303 -0.0461 0.4925 0.104 Uiso 1 calc R
H10E H 0.2805 0.0005 0.5367 0.104 Uiso 1 calc R
H10F H 0.3509 -0.047 0.5417 0.104 Uiso 1 calc R
C108 C 0.4106(3) 0.0896(2) 0.58255(15) 0.0737(12) Uani 1 d .
H10G H 0.4421 0.1263 0.5922 0.111 Uiso 1 calc R
H10H H 0.4291 0.05 0.598 0.111 Uiso 1 calc R
H10I H 0.3588 0.0976 0.5929 0.111 Uiso 1 calc R
C109 C 0.5279(2) 0.1602(2) 0.5109(2) 0.0802(13) Uani 1 d .
H10J H 0.5196 0.1722 0.545 0.12 Uiso 1 calc R
H10K H 0.5271 0.1992 0.4907 0.12 Uiso 1 calc R
H10L H 0.5766 0.1387 0.5077 0.12 Uiso 1 calc R
C110 C 0.5069(2) 0.1017(2) 0.40245(18) 0.0776(12) Uani 1 d .
H11A H 0.4901 0.0757 0.3747 0.116 Uiso 1 calc R
H11B H 0.5593 0.0915 0.4097 0.116 Uiso 1 calc R
H11C H 0.5023 0.1478 0.3946 0.116 Uiso 1 calc R
C111 C 0.2269(2) 0.24928(19) 0.48415(16) 0.0607(9) Uani 1 d .
H11D H 0.2006 0.247 0.5158 0.073 Uiso 1 calc R
H11E H 0.222 0.294 0.4716 0.073 Uiso 1 calc R
C112 C 0.19012(19) 0.20163(17) 0.44817(13) 0.0503(8) Uani 1 d .
H11F H 0.2026 0.2138 0.4143 0.06 Uiso 1 calc R
H11G H 0.135 0.2023 0.4519 0.06 Uiso 1 calc R
C113 C 0.16637(19) 0.09868(17) 0.51591(12) 0.0468(7) Uani 1 d .
C114 C 0.0889(2) 0.08869(19) 0.50939(14) 0.0577(9) Uani 1 d .
H114 H 0.0683 0.0887 0.4776 0.069 Uiso 1 calc R
C115 C 0.0414(2) 0.0785(2) 0.55021(16) 0.0652(10) Uani 1 d .
H115 H -0.0107 0.0715 0.5456 0.078 Uiso 1 calc R
C116 C 0.0714(2) 0.0789(2) 0.59673(15) 0.0656(10) Uani 1 d .
H116 H 0.0394 0.0723 0.6239 0.079 Uiso 1 calc R
C117 C 0.1479(3) 0.0888(2) 0.60413(14) 0.0663(10) Uani 1 d .
H117 H 0.1677 0.0892 0.6361 0.08 Uiso 1 calc R
C118 C 0.1965(2) 0.09843(19) 0.56320(13) 0.0554(8) Uani 1 d .
H118 H 0.2486 0.1046 0.568 0.066 Uiso 1 calc R
C119 C 0.18703(19) 0.06495(18) 0.41490(13) 0.0517(8) Uani 1 d .
C120 C 0.1735(3) 0.0865(3) 0.36714(15) 0.0739(12) Uani 1 d .
H120 H 0.1825 0.1303 0.3585 0.089 Uiso 1 calc R
C121 C 0.1458(3) 0.0414(4) 0.33158(19) 0.108(2) Uani 1 d .
H121 H 0.1357 0.056 0.2995 0.129 Uiso 1 calc R
C122 C 0.1336(3) -0.0233(4) 0.3435(2) 0.112(2) Uani 1 d .
H122 H 0.1158 -0.0526 0.3196 0.134 Uiso 1 calc R
C123 C 0.1475(3) -0.0446(3) 0.3902(2) 0.0912(16) Uani 1 d .
H123 H 0.1399 -0.0889 0.3982 0.109 Uiso 1 calc R
C124 C 0.1727(2) -0.0011(2) 0.42603(17) 0.0679(10) Uani 1 d .
H124 H 0.1803 -0.0162 0.4582 0.081 Uiso 1 calc R
C125 C 0.3474(2) 0.25310(18) 0.55849(14) 0.0595(9) Uani 1 d .
C126 C 0.2945(3) 0.2405(2) 0.59574(17) 0.0825(13) Uani 1 d .
H126 H 0.2464 0.224 0.5878 0.099 Uiso 1 calc R
C127 C 0.3137(5) 0.2526(3) 0.64541(19) 0.113(2) Uani 1 d .
H127 H 0.2782 0.2441 0.6702 0.135 Uiso 1 calc R
C128 C 0.3838(5) 0.2767(3) 0.6577(2) 0.106(2) Uani 1 d .
H128 H 0.3963 0.2842 0.6908 0.128 Uiso 1 calc R
C129 C 0.4347(4) 0.2894(2) 0.62193(18) 0.0888(15) Uani 1 d .
H129 H 0.4825 0.306 0.6305 0.107 Uiso 1 calc R
C130 C 0.4178(3) 0.27842(19) 0.57235(16) 0.0676(11) Uani 1 d .
H130 H 0.454 0.2881 0.5482 0.081 Uiso 1 calc R
C131 C 0.3778(2) 0.29790(17) 0.46121(12) 0.0497(8) Uani 1 d .
C132 C 0.3534(2) 0.36271(19) 0.46598(15) 0.0630(10) Uani 1 d .
H132 H 0.3127 0.3724 0.4869 0.076 Uiso 1 calc R
C133 C 0.3886(3) 0.4134(2) 0.44008(18) 0.0732(12) Uani 1 d .
H133 H 0.3708 0.4565 0.4432 0.088 Uiso 1 calc R
C134 C 0.4499(2) 0.4000(2) 0.40967(16) 0.0669(10) Uani 1 d .
H134 H 0.4734 0.4339 0.3921 0.08 Uiso 1 calc R
C135 C 0.4761(2) 0.3364(2) 0.40554(14) 0.0598(9) Uani 1 d .
H135 H 0.518 0.3273 0.3855 0.072 Uiso 1 calc R
C136 C 0.44051(19) 0.28573(17) 0.43107(13) 0.0520(8) Uani 1 d .
H136 H 0.4589 0.2428 0.428 0.062 Uiso 1 calc R
C137 C 0.34280(17) 0.15773(15) 0.40125(12) 0.0418(7) Uani 1 d .
C138 C 0.34021(18) 0.16971(17) 0.35681(12) 0.0480(7) Uani 1 d .
C139 C 0.33791(18) 0.17221(17) 0.30382(12) 0.0476(7) Uani 1 d .
C140 C 0.3171(2) 0.11790(18) 0.27622(13) 0.0572(9) Uani 1 d .
H140 H 0.3025 0.0796 0.2927 0.069 Uiso 1 calc R
C141 C 0.36107(18) 0.23056(17) 0.27696(12) 0.0476(7) Uani 1 d .
C142 C 0.3826(2) 0.28936(18) 0.30205(13) 0.0580(9) Uani 1 d .
H142 H 0.3803 0.2908 0.3365 0.07 Uiso 1 calc R
C143 C 0.4073(2) 0.3451(2) 0.27594(16) 0.0722(11) Uani 1 d .
H143 H 0.4238 0.3823 0.2931 0.087 Uiso 1 calc R
C144 C 0.2166(3) 0.3980(3) 0.2755(2) 0.0965(17) Uani 1 d .
C145 C 0.1894(4) 0.3370(4) 0.2908(3) 0.133(3) Uani 1 d .
C146 C 0.1728(5) 0.3021(5) 0.25 0.153(7) Uani 1 d S
C147 C 0.2418(6) 0.4555(6) 0.3085(5) 0.262(8) Uani 1 d .
H14A H 0.2586 0.4915 0.2881 0.393 Uiso 1 calc R
H14B H 0.283 0.4413 0.3295 0.393 Uiso 1 calc R
H14C H 0.1995 0.4696 0.3286 0.393 Uiso 1 calc R
C148 C 0.1770(8) 0.3143(8) 0.3431(5) 0.355(13) Uani 1 d .
H14D H 0.1933 0.3482 0.3657 0.532 Uiso 1 calc R
H14E H 0.2061 0.2748 0.349 0.532 Uiso 1 calc R
H14F H 0.1237 0.3053 0.3482 0.532 Uiso 1 calc R
C149 C 0.1378(6) 0.2328(6) 0.25 0.41(2) Uani 1 d S
H14G H 0.1312 0.2181 0.2164 0.618 Uiso 0.5 calc PR
H14H H 0.0891 0.234 0.2663 0.618 Uiso 0.5 calc PR
H14I H 0.1712 0.203 0.2672 0.618 Uiso 0.5 calc PR
P201 P 0.44264(16) 0.57410(19) 0.25 0.1298(11) Uani 1 d S
F201 F 0.3616(5) 0.5940(5) 0.25 0.250(5) Uani 1 d S
F202 F 0.5274(6) 0.5516(12) 0.25 0.401(12) Uani 1 d S
F203 F 0.4648(5) 0.6215(4) 0.29106(15) 0.258(4) Uani 1 d .
F204 F 0.4258(4) 0.5211(3) 0.29039(16) 0.214(3) Uani 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.285
-1 0 0 0.373
0 -4 -3 0.199
0 4 3 0.155
0 1 0 0.111
0 -18 1 0.188
-6 5 -18 0.349
1 0 3 0.362
0 0 1 0.23
0 0 -1 0.205
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
C137 Fe1 C101 94.46(14) . .
C137 Fe1 C105 86.98(13) . .
C101 Fe1 C105 39.45(14) . .
C137 Fe1 C102 131.86(14) . .
C101 Fe1 C102 39.27(14) . .
C105 Fe1 C102 65.10(14) . .
C137 Fe1 C104 115.79(14) . .
C101 Fe1 C104 65.63(14) . .
C105 Fe1 C104 38.44(15) . .
C102 Fe1 C104 64.86(14) . .
C137 Fe1 C103 152.03(13) . .
C101 Fe1 C103 65.89(14) . .
C105 Fe1 C103 65.15(14) . .
C102 Fe1 C103 38.67(14) . .
C104 Fe1 C103 39.04(14) . .
C137 Fe1 P102 83.37(9) . .
C101 Fe1 P102 107.75(10) . .
C105 Fe1 P102 144.85(11) . .
C102 Fe1 P102 97.39(10) . .
C104 Fe1 P102 159.53(11) . .
C103 Fe1 P102 120.56(11) . .
C137 Fe1 P101 89.48(10) . .
C101 Fe1 P101 166.15(10) . .
C105 Fe1 P101 127.84(11) . .
C102 Fe1 P101 138.65(11) . .
C104 Fe1 P101 100.72(11) . .
C103 Fe1 P101 105.40(11) . .
P102 Fe1 P101 85.88(3) . .
C146 Ru1 C145 36.8(3) . 6_556
C146 Ru1 C145 36.8(3) . .
C145 Ru1 C145 62.2(5) 6_556 .
C146 Ru1 C144 61.8(3) . .
C145 Ru1 C144 62.5(2) 6_556 .
C145 Ru1 C144 37.7(3) . .
C146 Ru1 C144 61.8(3) . 6_556
C145 Ru1 C144 37.7(3) 6_556 6_556
C145 Ru1 C144 62.5(2) . 6_556
C144 Ru1 C144 37.1(3) . 6_556
C146 Ru1 C143 161.08(12) . 6_556
C145 Ru1 C143 125.1(3) 6_556 6_556
C145 Ru1 C143 154.9(3) . 6_556
C144 Ru1 C143 120.1(2) . 6_556
C144 Ru1 C143 107.4(2) 6_556 6_556
C146 Ru1 C143 161.08(12) . .
C145 Ru1 C143 154.9(3) 6_556 .
C145 Ru1 C143 125.1(3) . .
C144 Ru1 C143 107.4(2) . .
C144 Ru1 C143 120.1(2) 6_556 .
C143 Ru1 C143 37.2(2) 6_556 .
C146 Ru1 C142 130.94(17) . .
C145 Ru1 C142 167.6(3) 6_556 .
C145 Ru1 C142 108.7(2) . .
C144 Ru1 C142 116.38(17) . .
C144 Ru1 C142 148.1(2) 6_556 .
C143 Ru1 C142 66.81(15) 6_556 .
C143 Ru1 C142 36.99(15) . .
C146 Ru1 C142 130.94(17) . 6_556
C145 Ru1 C142 108.7(2) 6_556 6_556
C145 Ru1 C142 167.6(3) . 6_556
C144 Ru1 C142 148.1(2) . 6_556
C144 Ru1 C142 116.38(17) 6_556 6_556
C143 Ru1 C142 36.99(15) 6_556 6_556
C143 Ru1 C142 66.81(15) . 6_556
C142 Ru1 C142 78.8(2) . 6_556
C146 Ru1 C141 112.1(3) . 6_556
C145 Ru1 C141 113.66(19) 6_556 6_556
C145 Ru1 C141 136.7(3) . 6_556
C144 Ru1 C141 173.74(19) . 6_556
C144 Ru1 C141 142.49(18) 6_556 6_556
C143 Ru1 C141 66.06(15) 6_556 6_556
C143 Ru1 C141 78.20(15) . 6_556
C142 Ru1 C141 66.23(13) . 6_556
C142 Ru1 C141 36.55(12) 6_556 6_556
C146 Ru1 C141 112.1(3) . .
C145 Ru1 C141 136.7(3) 6_556 .
C145 Ru1 C141 113.66(19) . .
C144 Ru1 C141 142.49(18) . .
C144 Ru1 C141 173.74(19) 6_556 .
C143 Ru1 C141 78.20(15) 6_556 .
C143 Ru1 C141 66.06(15) . .
C142 Ru1 C141 36.55(12) . .
C142 Ru1 C141 66.23(13) 6_556 .
C141 Ru1 C141 36.76(16) 6_556 .
C131 P101 C125 100.01(16) . .
C131 P101 C111 102.58(18) . .
C125 P101 C111 103.35(19) . .
C131 P101 Fe1 118.43(12) . .
C125 P101 Fe1 120.76(13) . .
C111 P101 Fe1 109.35(13) . .
C119 P102 C112 104.80(17) . .
C119 P102 C113 100.82(16) . .
C112 P102 C113 99.02(15) . .
C119 P102 Fe1 119.11(11) . .
C112 P102 Fe1 106.87(12) . .
C113 P102 Fe1 123.23(11) . .
C102 C101 C105 106.8(3) . .
C102 C101 C106 128.1(4) . .
C105 C101 C106 124.9(4) . .
C102 C101 Fe1 71.21(19) . .
C105 C101 Fe1 71.1(2) . .
C106 C101 Fe1 127.0(3) . .
C103 C102 C101 109.2(3) . .
C103 C102 C107 125.5(3) . .
C101 C102 C107 124.6(4) . .
C103 C102 Fe1 71.36(19) . .
C101 C102 Fe1 69.52(19) . .
C107 C102 Fe1 132.6(3) . .
C102 C103 C104 107.1(3) . .
C102 C103 C108 126.6(4) . .
C104 C103 C108 125.5(4) . .
C102 C103 Fe1 69.97(19) . .
C104 C103 Fe1 70.42(19) . .
C108 C103 Fe1 132.7(3) . .
C105 C104 C103 108.2(3) . .
C105 C104 C109 126.3(4) . .
C103 C104 C109 124.5(4) . .
C105 C104 Fe1 70.11(19) . .
C103 C104 Fe1 70.53(19) . .
C109 C104 Fe1 133.6(3) . .
C104 C105 C101 108.7(3) . .
C104 C105 C110 125.8(4) . .
C101 C105 C110 125.4(4) . .
C104 C105 Fe1 71.4(2) . .
C101 C105 Fe1 69.46(19) . .
C110 C105 Fe1 128.5(3) . .
C101 C106 H10A 109.5 . .
C101 C106 H10B 109.5 . .
H10A C106 H10B 109.5 . .
C101 C106 H10C 109.5 . .
H10A C106 H10C 109.5 . .
H10B C106 H10C 109.5 . .
C102 C107 H10D 109.5 . .
C102 C107 H10E 109.5 . .
H10D C107 H10E 109.5 . .
C102 C107 H10F 109.5 . .
H10D C107 H10F 109.5 . .
H10E C107 H10F 109.5 . .
C103 C108 H10G 109.5 . .
C103 C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
C103 C108 H10I 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C104 C109 H10J 109.5 . .
C104 C109 H10K 109.5 . .
H10J C109 H10K 109.5 . .
C104 C109 H10L 109.5 . .
H10J C109 H10L 109.5 . .
H10K C109 H10L 109.5 . .
C105 C110 H11A 109.5 . .
C105 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C105 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C112 C111 P101 110.9(2) . .
C112 C111 H11D 109.4 . .
P101 C111 H11D 109.4 . .
C112 C111 H11E 109.4 . .
P101 C111 H11E 109.4 . .
H11D C111 H11E 108 . .
C111 C112 P102 107.0(2) . .
C111 C112 H11F 110.3 . .
P102 C112 H11F 110.3 . .
C111 C112 H11G 110.3 . .
P102 C112 H11G 110.3 . .
H11F C112 H11G 108.6 . .
C118 C113 C114 119.4(3) . .
C118 C113 P102 120.0(3) . .
C114 C113 P102 120.3(3) . .
C113 C114 C115 120.4(4) . .
C113 C114 H114 119.8 . .
C115 C114 H114 119.8 . .
C116 C115 C114 119.8(4) . .
C116 C115 H115 120.1 . .
C114 C115 H115 120.1 . .
C115 C116 C117 120.8(4) . .
C115 C116 H116 119.6 . .
C117 C116 H116 119.6 . .
C116 C117 C118 119.8(4) . .
C116 C117 H117 120.1 . .
C118 C117 H117 120.1 . .
C113 C118 C117 119.7(3) . .
C113 C118 H118 120.2 . .
C117 C118 H118 120.2 . .
C120 C119 C124 118.2(4) . .
C120 C119 P102 122.2(3) . .
C124 C119 P102 119.5(3) . .
C119 C120 C121 119.4(5) . .
C119 C120 H120 120.3 . .
C121 C120 H120 120.3 . .
C122 C121 C120 120.9(5) . .
C122 C121 H121 119.6 . .
C120 C121 H121 119.6 . .
C123 C122 C121 119.8(5) . .
C123 C122 H122 120.1 . .
C121 C122 H122 120.1 . .
C122 C123 C124 120.4(5) . .
C122 C123 H123 119.8 . .
C124 C123 H123 119.8 . .
C123 C124 C119 121.2(5) . .
C123 C124 H124 119.4 . .
C119 C124 H124 119.4 . .
C130 C125 C126 117.7(4) . .
C130 C125 P101 120.1(3) . .
C126 C125 P101 121.9(3) . .
C125 C126 C127 119.9(5) . .
C125 C126 H126 120 . .
C127 C126 H126 120 . .
C128 C127 C126 120.8(6) . .
C128 C127 H127 119.6 . .
C126 C127 H127 119.6 . .
C129 C128 C127 119.5(5) . .
C129 C128 H128 120.3 . .
C127 C128 H128 120.3 . .
C128 C129 C130 121.5(5) . .
C128 C129 H129 119.2 . .
C130 C129 H129 119.2 . .
C125 C130 C129 120.6(5) . .
C125 C130 H130 119.7 . .
C129 C130 H130 119.7 . .
C132 C131 C136 117.8(3) . .
C132 C131 P101 121.9(3) . .
C136 C131 P101 120.2(3) . .
C133 C132 C131 121.1(4) . .
C133 C132 H132 119.4 . .
C131 C132 H132 119.4 . .
C134 C133 C132 120.1(4) . .
C134 C133 H133 120 . .
C132 C133 H133 120 . .
C135 C134 C133 119.6(4) . .
C135 C134 H134 120.2 . .
C133 C134 H134 120.2 . .
C134 C135 C136 120.3(4) . .
C134 C135 H135 119.8 . .
C136 C135 H135 119.8 . .
C135 C136 C131 121.1(3) . .
C135 C136 H136 119.5 . .
C131 C136 H136 119.5 . .
C138 C137 Fe1 172.7(3) . .
C137 C138 C139 170.6(4) . .
C140 C139 C138 121.3(3) . .
C140 C139 C141 117.1(3) . .
C138 C139 C141 121.5(3) . .
C139 C140 C140 122.8(2) . 6_556
C139 C140 H140 118.6 . .
C140 C140 H140 118.6 6_556 .
C142 C141 C139 121.4(3) . .
C142 C141 C141 118.5(2) . 6_556
C139 C141 C141 120.13(18) . 6_556
C142 C141 Ru1 68.1(2) . .
C139 C141 Ru1 131.1(2) . .
C141 C141 Ru1 71.62(8) 6_556 .
C143 C142 C141 121.2(3) . .
C143 C142 Ru1 70.8(2) . .
C141 C142 Ru1 75.3(2) . .
C143 C142 H142 119.4 . .
C141 C142 H142 119.4 . .
Ru1 C142 H142 126.4 . .
C142 C143 C143 120.3(2) . 6_556
C142 C143 Ru1 72.2(2) . .
C143 C143 Ru1 71.39(11) 6_556 .
C142 C143 H143 119.9 . .
C143 C143 H143 119.9 6_556 .
Ru1 C143 H143 128.8 . .
C144 C144 C145 107.4(4) 6_556 .
C144 C144 C147 125.6(7) 6_556 .
C145 C144 C147 127.0(8) . .
C144 C144 Ru1 71.43(15) 6_556 .
C145 C144 Ru1 70.1(3) . .
C147 C144 Ru1 124.1(5) . .
C146 C145 C144 107.3(7) . .
C146 C145 C148 125.4(11) . .
C144 C145 C148 127.2(11) . .
C146 C145 Ru1 71.1(5) . .
C144 C145 Ru1 72.2(3) . .
C148 C145 Ru1 124.1(5) . .
C145 C146 C145 110.5(10) . 6_556
C145 C146 C149 124.8(5) . .
C145 C146 C149 124.8(5) 6_556 .
C145 C146 Ru1 72.1(5) . .
C145 C146 Ru1 72.1(5) 6_556 .
C149 C146 Ru1 123.8(7) . .
C144 C147 H14A 109.5 . .
C144 C147 H14B 109.5 . .
H14A C147 H14B 109.5 . .
C144 C147 H14C 109.5 . .
H14A C147 H14C 109.5 . .
H14B C147 H14C 109.5 . .
C145 C148 H14D 109.5 . .
C145 C148 H14E 109.5 . .
H14D C148 H14E 109.5 . .
C145 C148 H14F 109.5 . .
H14D C148 H14F 109.5 . .
H14E C148 H14F 109.5 . .
C146 C149 H14G 109.5 . .
C146 C149 H14H 109.5 . .
H14G C149 H14H 109.5 . .
C146 C149 H14I 109.5 . .
H14G C149 H14I 109.5 . .
H14H C149 H14I 109.5 . .
F201 P201 F203 94.2(5) . .
F201 P201 F203 94.2(5) . 6_556
F203 P201 F203 93.8(4) . 6_556
F201 P201 F202 178.8(10) . .
F203 P201 F202 86.6(7) . .
F203 P201 F202 86.6(7) 6_556 .
F201 P201 F204 90.3(4) . 6_556
F203 P201 F204 174.7(5) . 6_556
F203 P201 F204 88.5(3) 6_556 6_556
F202 P201 F204 88.8(7) . 6_556
F201 P201 F204 90.3(4) . .
F203 P201 F204 88.5(3) . .
F203 P201 F204 174.7(5) 6_556 .
F202 P201 F204 88.8(7) . .
F204 P201 F204 88.9(4) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C137 1.896(3) .
Fe1 C101 2.104(3) .
Fe1 C105 2.125(3) .
Fe1 C102 2.126(3) .
Fe1 C104 2.143(3) .
Fe1 C103 2.144(3) .
Fe1 P102 2.1785(9) .
Fe1 P101 2.1867(10) .
Ru1 C146 2.118(9) .
Ru1 C145 2.130(6) 6_556
Ru1 C145 2.130(6) .
Ru1 C144 2.156(4) .
Ru1 C144 2.156(4) 6_556
Ru1 C143 2.192(4) 6_556
Ru1 C143 2.192(4) .
Ru1 C142 2.211(4) .
Ru1 C142 2.211(4) 6_556
Ru1 C141 2.306(3) 6_556
Ru1 C141 2.306(3) .
P101 C131 1.838(4) .
P101 C125 1.850(4) .
P101 C111 1.859(4) .
P102 C119 1.830(4) .
P102 C112 1.839(3) .
P102 C113 1.843(3) .
C101 C102 1.422(5) .
C101 C105 1.427(5) .
C101 C106 1.496(5) .
C102 C103 1.414(5) .
C102 C107 1.510(5) .
C103 C104 1.433(5) .
C103 C108 1.507(5) .
C104 C105 1.405(5) .
C104 C109 1.499(6) .
C105 C110 1.507(5) .
C106 H10A 0.96 .
C106 H10B 0.96 .
C106 H10C 0.96 .
C107 H10D 0.96 .
C107 H10E 0.96 .
C107 H10F 0.96 .
C108 H10G 0.96 .
C108 H10H 0.96 .
C108 H10I 0.96 .
C109 H10J 0.96 .
C109 H10K 0.96 .
C109 H10L 0.96 .
C110 H11A 0.96 .
C110 H11B 0.96 .
C110 H11C 0.96 .
C111 C112 1.511(5) .
C111 H11D 0.97 .
C111 H11E 0.97 .
C112 H11F 0.97 .
C112 H11G 0.97 .
C113 C118 1.379(5) .
C113 C114 1.381(5) .
C114 C115 1.394(5) .
C114 H114 0.93 .
C115 C116 1.360(6) .
C115 H115 0.93 .
C116 C117 1.368(6) .
C116 H116 0.93 .
C117 C118 1.407(5) .
C117 H117 0.93 .
C118 H118 0.93 .
C119 C120 1.380(5) .
C119 C124 1.392(5) .
C120 C121 1.408(7) .
C120 H120 0.93 .
C121 C122 1.365(9) .
C121 H121 0.93 .
C122 C123 1.352(8) .
C122 H122 0.93 .
C123 C124 1.380(6) .
C123 H123 0.93 .
C124 H124 0.93 .
C125 C130 1.385(6) .
C125 C126 1.389(6) .
C126 C127 1.402(7) .
C126 H126 0.93 .
C127 C128 1.360(9) .
C127 H127 0.93 .
C128 C129 1.337(8) .
C128 H128 0.93 .
C129 C130 1.387(6) .
C129 H129 0.93 .
C130 H130 0.93 .
C131 C132 1.385(5) .
C131 C136 1.387(5) .
C132 C133 1.384(6) .
C132 H132 0.93 .
C133 C134 1.378(6) .
C133 H133 0.93 .
C134 C135 1.370(6) .
C134 H134 0.93 .
C135 C136 1.383(5) .
C135 H135 0.93 .
C136 H136 0.93 .
C137 C138 1.223(4) .
C138 C139 1.430(5) .
C139 C140 1.376(5) .
C139 C141 1.443(5) .
C140 C140 1.414(7) 6_556
C140 H140 0.93 .
C141 C142 1.419(5) .
C141 C141 1.454(6) 6_556
C142 C143 1.397(6) .
C142 H142 0.93 .
C143 C143 1.399(8) 6_556
C143 H143 0.93 .
C144 C144 1.373(11) 6_556
C144 C145 1.384(10) .
C144 C147 1.530(9) .
C145 C146 1.340(10) .
C145 C148 1.500(11) .
C146 C145 1.340(10) 6_556
C146 C149 1.529(15) .
C147 H14A 0.96 .
C147 H14B 0.96 .
C147 H14C 0.96 .
C148 H14D 0.96 .
C148 H14E 0.96 .
C148 H14F 0.96 .
C149 H14G 0.96 .
C149 H14H 0.96 .
C149 H14I 0.96 .
P201 F201 1.473(8) .
P201 F203 1.516(5) .
P201 F203 1.516(5) 6_556
P201 F202 1.552(11) .
P201 F204 1.555(5) 6_556
P201 F204 1.555(5) .
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_4
C137 Fe1 P101 C131 -43.43(15) . .
C101 Fe1 P101 C131 63.3(5) . .
C105 Fe1 P101 C131 42.34(18) . .
C102 Fe1 P101 C131 136.68(19) . .
C104 Fe1 P101 C131 72.75(17) . .
C103 Fe1 P101 C131 112.59(16) . .
P102 Fe1 P101 C131 -126.81(13) . .
C137 Fe1 P101 C125 -166.93(18) . .
C101 Fe1 P101 C125 -60.2(5) . .
C105 Fe1 P101 C125 -81.2(2) . .
C102 Fe1 P101 C125 13.2(2) . .
C104 Fe1 P101 C125 -50.76(19) . .
C103 Fe1 P101 C125 -10.92(19) . .
P102 Fe1 P101 C125 109.68(16) . .
C137 Fe1 P101 C111 73.48(18) . .
C101 Fe1 P101 C111 -18E1(2) . .
C105 Fe1 P101 C111 159.2(2) . .
C102 Fe1 P101 C111 -106.4(2) . .
C104 Fe1 P101 C111 -170.35(19) . .
C103 Fe1 P101 C111 -130.50(18) . .
P102 Fe1 P101 C111 -9.91(15) . .
C137 Fe1 P102 C119 58.55(17) . .
C101 Fe1 P102 C119 -34.03(18) . .
C105 Fe1 P102 C119 -16.5(2) . .
C102 Fe1 P102 C119 -72.93(17) . .
C104 Fe1 P102 C119 -101.6(3) . .
C103 Fe1 P102 C119 -106.02(18) . .
P101 Fe1 P102 C119 148.51(14) . .
C137 Fe1 P102 C112 -59.77(15) . .
C101 Fe1 P102 C112 -152.34(16) . .
C105 Fe1 P102 C112 -134.8(2) . .
C102 Fe1 P102 C112 168.75(16) . .
C104 Fe1 P102 C112 140.1(3) . .
C103 Fe1 P102 C112 135.66(17) . .
P101 Fe1 P102 C112 30.19(12) . .
C137 Fe1 P102 C113 -173.00(16) . .
C101 Fe1 P102 C113 94.42(17) . .
C105 Fe1 P102 C113 111.9(2) . .
C102 Fe1 P102 C113 55.51(17) . .
C104 Fe1 P102 C113 26.8(4) . .
C103 Fe1 P102 C113 22.43(18) . .
P101 Fe1 P102 C113 -83.04(14) . .
C137 Fe1 C101 C102 -164.2(2) . .
C105 Fe1 C101 C102 116.1(3) . .
C104 Fe1 C101 C102 79.5(2) . .
C103 Fe1 C101 C102 36.5(2) . .
P102 Fe1 C101 C102 -79.7(2) . .
P101 Fe1 C101 C102 89.7(5) . .
C137 Fe1 C101 C105 79.7(2) . .
C102 Fe1 C101 C105 -116.1(3) . .
C104 Fe1 C101 C105 -36.6(2) . .
C103 Fe1 C101 C105 -79.6(2) . .
P102 Fe1 C101 C105 164.19(19) . .
P101 Fe1 C101 C105 -26.4(6) . .
C137 Fe1 C101 C106 -40.2(4) . .
C105 Fe1 C101 C106 -120.0(5) . .
C102 Fe1 C101 C106 124.0(4) . .
C104 Fe1 C101 C106 -156.5(4) . .
C103 Fe1 C101 C106 160.5(4) . .
P102 Fe1 C101 C106 44.2(4) . .
P101 Fe1 C101 C106 -146.4(4) . .
C105 C101 C102 C103 2.0(4) . .
C106 C101 C102 C103 176.7(3) . .
Fe1 C101 C102 C103 -60.6(2) . .
C105 C101 C102 C107 -169.1(3) . .
C106 C101 C102 C107 5.6(6) . .
Fe1 C101 C102 C107 128.3(3) . .
C105 C101 C102 Fe1 62.6(2) . .
C106 C101 C102 Fe1 -122.7(4) . .
C137 Fe1 C102 C103 141.1(2) . .
C101 Fe1 C102 C103 119.7(3) . .
C105 Fe1 C102 C103 80.7(2) . .
C104 Fe1 C102 C103 38.1(2) . .
P102 Fe1 C102 C103 -131.2(2) . .
P101 Fe1 C102 C103 -39.0(3) . .
C137 Fe1 C102 C101 21.4(3) . .
C105 Fe1 C102 C101 -39.0(2) . .
C104 Fe1 C102 C101 -81.6(2) . .
C103 Fe1 C102 C101 -119.7(3) . .
P102 Fe1 C102 C101 109.1(2) . .
P101 Fe1 C102 C101 -158.75(17) . .
C137 Fe1 C102 C107 -97.3(4) . .
C101 Fe1 C102 C107 -118.7(5) . .
C105 Fe1 C102 C107 -157.7(4) . .
C104 Fe1 C102 C107 159.7(4) . .
C103 Fe1 C102 C107 121.6(5) . .
P102 Fe1 C102 C107 -9.7(4) . .
P101 Fe1 C102 C107 82.5(4) . .
C101 C102 C103 C104 -1.5(4) . .
C107 C102 C103 C104 169.4(3) . .
Fe1 C102 C103 C104 -61.0(2) . .
C101 C102 C103 C108 -171.6(3) . .
C107 C102 C103 C108 -0.6(6) . .
Fe1 C102 C103 C108 129.0(4) . .
C101 C102 C103 Fe1 59.5(2) . .
C107 C102 C103 Fe1 -129.6(3) . .
C137 Fe1 C103 C102 -85.6(4) . .
C101 Fe1 C103 C102 -37.0(2) . .
C105 Fe1 C103 C102 -80.6(2) . .
C104 Fe1 C103 C102 -117.5(3) . .
P102 Fe1 C103 C102 60.1(2) . .
P101 Fe1 C103 C102 154.43(19) . .
C137 Fe1 C103 C104 31.8(4) . .
C101 Fe1 C103 C104 80.5(2) . .
C105 Fe1 C103 C104 36.9(2) . .
C102 Fe1 C103 C104 117.5(3) . .
P102 Fe1 C103 C104 177.55(18) . .
P101 Fe1 C103 C104 -88.1(2) . .
C137 Fe1 C103 C108 152.6(4) . .
C101 Fe1 C103 C108 -158.8(5) . .
C105 Fe1 C103 C108 157.7(5) . .
C102 Fe1 C103 C108 -121.8(5) . .
C104 Fe1 C103 C108 120.8(5) . .
P102 Fe1 C103 C108 -61.7(4) . .
P101 Fe1 C103 C108 32.7(4) . .
C102 C103 C104 C105 0.4(4) . .
C108 C103 C104 C105 170.6(3) . .
Fe1 C103 C104 C105 -60.3(2) . .
C102 C103 C104 C109 -169.2(3) . .
C108 C103 C104 C109 1.0(6) . .
Fe1 C103 C104 C109 130.1(4) . .
C102 C103 C104 Fe1 60.7(2) . .
C108 C103 C104 Fe1 -129.1(4) . .
C137 Fe1 C104 C105 -45.3(3) . .
C101 Fe1 C104 C105 37.5(2) . .
C102 Fe1 C104 C105 81.0(2) . .
C103 Fe1 C104 C105 118.7(3) . .
P102 Fe1 C104 C105 112.7(3) . .
P101 Fe1 C104 C105 -140.0(2) . .
C137 Fe1 C104 C103 -164.0(2) . .
C101 Fe1 C104 C103 -81.2(2) . .
C105 Fe1 C104 C103 -118.7(3) . .
C102 Fe1 C104 C103 -37.8(2) . .
P102 Fe1 C104 C103 -6.0(5) . .
P101 Fe1 C104 C103 101.3(2) . .
C137 Fe1 C104 C109 76.4(4) . .
C101 Fe1 C104 C109 159.2(5) . .
C105 Fe1 C104 C109 121.7(5) . .
C102 Fe1 C104 C109 -157.3(5) . .
C103 Fe1 C104 C109 -119.6(5) . .
P102 Fe1 C104 C109 -125.6(4) . .
P101 Fe1 C104 C109 -18.3(4) . .
C103 C104 C105 C101 0.8(4) . .
C109 C104 C105 C101 170.2(3) . .
Fe1 C104 C105 C101 -59.7(2) . .
C103 C104 C105 C110 -174.9(3) . .
C109 C104 C105 C110 -5.6(6) . .
Fe1 C104 C105 C110 124.5(4) . .
C103 C104 C105 Fe1 60.5(2) . .
C109 C104 C105 Fe1 -130.1(4) . .
C102 C101 C105 C104 -1.7(4) . .
C106 C101 C105 C104 -176.6(3) . .
Fe1 C101 C105 C104 61.0(2) . .
C102 C101 C105 C110 174.1(3) . .
C106 C101 C105 C110 -0.9(6) . .
Fe1 C101 C105 C110 -123.3(3) . .
C102 C101 C105 Fe1 -62.7(2) . .
C106 C101 C105 Fe1 122.4(4) . .
C137 Fe1 C105 C104 140.1(2) . .
C101 Fe1 C105 C104 -119.1(3) . .
C102 Fe1 C105 C104 -80.3(2) . .
C103 Fe1 C105 C104 -37.5(2) . .
P102 Fe1 C105 C104 -145.90(19) . .
P101 Fe1 C105 C104 53.1(2) . .
C137 Fe1 C105 C101 -100.8(2) . .
C102 Fe1 C105 C101 38.8(2) . .
C104 Fe1 C105 C101 119.1(3) . .
C103 Fe1 C105 C101 81.6(2) . .
P102 Fe1 C105 C101 -26.8(3) . .
P101 Fe1 C105 C101 172.25(17) . .
C137 Fe1 C105 C110 18.7(4) . .
C101 Fe1 C105 C110 119.4(5) . .
C102 Fe1 C105 C110 158.3(4) . .
C104 Fe1 C105 C110 -121.4(5) . .
C103 Fe1 C105 C110 -158.9(4) . .
P102 Fe1 C105 C110 92.7(4) . .
P101 Fe1 C105 C110 -68.3(4) . .
C131 P101 C111 C112 109.0(3) . .
C125 P101 C111 C112 -147.4(3) . .
Fe1 P101 C111 C112 -17.5(3) . .
P101 C111 C112 P102 40.7(3) . .
C119 P102 C112 C111 -175.8(2) . .
C113 P102 C112 C111 80.4(3) . .
Fe1 P102 C112 C111 -48.5(3) . .
C119 P102 C113 C118 145.5(3) . .
C112 P102 C113 C118 -107.4(3) . .
Fe1 P102 C113 C118 9.7(3) . .
C119 P102 C113 C114 -39.5(3) . .
C112 P102 C113 C114 67.6(3) . .
Fe1 P102 C113 C114 -175.3(2) . .
C118 C113 C114 C115 0.1(6) . .
P102 C113 C114 C115 -174.9(3) . .
C113 C114 C115 C116 0.4(6) . .
C114 C115 C116 C117 -0.3(6) . .
C115 C116 C117 C118 -0.3(6) . .
C114 C113 C118 C117 -0.7(5) . .
P102 C113 C118 C117 174.3(3) . .
C116 C117 C118 C113 0.9(6) . .
C112 P102 C119 C120 33.7(4) . .
C113 P102 C119 C120 136.1(3) . .
Fe1 P102 C119 C120 -85.7(3) . .
C112 P102 C119 C124 -149.9(3) . .
C113 P102 C119 C124 -47.4(3) . .
Fe1 P102 C119 C124 90.8(3) . .
C124 C119 C120 C121 0.1(7) . .
P102 C119 C120 C121 176.6(4) . .
C119 C120 C121 C122 -1.2(8) . .
C120 C121 C122 C123 0.6(10) . .
C121 C122 C123 C124 1.1(9) . .
C122 C123 C124 C119 -2.2(8) . .
C120 C119 C124 C123 1.6(6) . .
P102 C119 C124 C123 -175.0(4) . .
C131 P101 C125 C130 -40.6(3) . .
C111 P101 C125 C130 -146.2(3) . .
Fe1 P101 C125 C130 91.3(3) . .
C131 P101 C125 C126 145.8(4) . .
C111 P101 C125 C126 40.2(4) . .
Fe1 P101 C125 C126 -82.3(4) . .
C130 C125 C126 C127 -0.8(7) . .
P101 C125 C126 C127 172.9(4) . .
C125 C126 C127 C128 0.0(9) . .
C126 C127 C128 C129 0.5(10) . .
C127 C128 C129 C130 -0.2(9) . .
C126 C125 C130 C129 1.2(6) . .
P101 C125 C130 C129 -172.7(3) . .
C128 C129 C130 C125 -0.7(7) . .
C125 P101 C131 C132 -63.4(3) . .
C111 P101 C131 C132 42.9(3) . .
Fe1 P101 C131 C132 163.3(3) . .
C125 P101 C131 C136 116.8(3) . .
C111 P101 C131 C136 -137.0(3) . .
Fe1 P101 C131 C136 -16.5(3) . .
C136 C131 C132 C133 2.4(6) . .
P101 C131 C132 C133 -177.5(3) . .
C131 C132 C133 C134 -1.3(7) . .
C132 C133 C134 C135 -0.4(6) . .
C133 C134 C135 C136 1.0(6) . .
C134 C135 C136 C131 0.1(5) . .
C132 C131 C136 C135 -1.8(5) . .
P101 C131 C136 C135 178.1(3) . .
C138 C139 C140 C140 -177.5(2) . 6_556
C141 C139 C140 C140 -0.6(4) . 6_556
C140 C139 C141 C142 179.2(3) . .
C138 C139 C141 C142 -3.9(5) . .
C140 C139 C141 C141 0.6(4) . 6_556
C138 C139 C141 C141 177.4(2) . 6_556
C140 C139 C141 Ru1 91.9(4) . .
C138 C139 C141 Ru1 -91.2(4) . .
C146 Ru1 C141 C142 -129.8(2) . .
C145 Ru1 C141 C142 -163.8(4) 6_556 .
C145 Ru1 C141 C142 -89.8(4) . .
C144 Ru1 C141 C142 -57.9(4) . .
C143 Ru1 C141 C142 66.8(2) 6_556 .
C143 Ru1 C141 C142 29.7(2) . .
C142 Ru1 C141 C142 103.7(3) 6_556 .
C141 Ru1 C141 C142 132.44(19) 6_556 .
C146 Ru1 C141 C139 -16.6(3) . .
C145 Ru1 C141 C139 -50.5(5) 6_556 .
C145 Ru1 C141 C139 23.4(5) . .
C144 Ru1 C141 C139 55.4(5) . .
C143 Ru1 C141 C139 -180.0(3) 6_556 .
C143 Ru1 C141 C139 142.9(3) . .
C142 Ru1 C141 C139 113.2(4) . .
C142 Ru1 C141 C139 -143.0(3) 6_556 .
C141 Ru1 C141 C139 -114.3(3) 6_556 .
C146 Ru1 C141 C141 97.74(11) . 6_556
C145 Ru1 C141 C141 63.8(4) 6_556 6_556
C145 Ru1 C141 C141 137.7(3) . 6_556
C144 Ru1 C141 C141 169.7(3) . 6_556
C143 Ru1 C141 C141 -102.73(13) . 6_556
C142 Ru1 C141 C141 -132.44(19) . 6_556
C142 Ru1 C141 C141 -28.70(12) 6_556 6_556
C139 C141 C142 C143 178.0(4) . .
C141 C141 C142 C143 -3.4(5) 6_556 .
Ru1 C141 C142 C143 -56.2(4) . .
C139 C141 C142 Ru1 -125.8(3) . .
C141 C141 C142 Ru1 52.81(15) 6_556 .
C146 Ru1 C142 C143 -158.4(4) . .
C145 Ru1 C142 C143 -165.5(9) 6_556 .
C145 Ru1 C142 C143 -124.1(4) . .
C144 Ru1 C142 C143 -84.0(3) . .
C144 Ru1 C142 C143 -56.4(4) 6_556 .
C143 Ru1 C142 C143 29.4(2) 6_556 .
C142 Ru1 C142 C143 66.2(3) 6_556 .
C141 Ru1 C142 C143 102.3(3) 6_556 .
C141 Ru1 C142 C143 131.2(3) . .
C146 Ru1 C142 C141 70.4(4) . .
C145 Ru1 C142 C141 63.3(10) 6_556 .
C145 Ru1 C142 C141 104.8(3) . .
C144 Ru1 C142 C141 144.9(3) . .
C144 Ru1 C142 C141 172.4(3) 6_556 .
C143 Ru1 C142 C141 -101.8(2) 6_556 .
C143 Ru1 C142 C141 -131.2(3) . .
C142 Ru1 C142 C141 -65.0(2) 6_556 .
C141 Ru1 C142 C141 -28.86(17) 6_556 .
C141 C142 C143 C143 3.4(5) . 6_556
Ru1 C142 C143 C143 -54.92(16) . 6_556
C141 C142 C143 Ru1 58.4(3) . .
C146 Ru1 C143 C142 59.1(9) . .
C145 Ru1 C143 C142 172.7(5) 6_556 .
C145 Ru1 C143 C142 73.6(4) . .
C144 Ru1 C143 C142 111.0(3) . .
C144 Ru1 C143 C142 149.4(3) 6_556 .
C143 Ru1 C143 C142 -131.8(2) 6_556 .
C142 Ru1 C143 C142 -102.5(3) 6_556 .
C141 Ru1 C143 C142 -66.0(2) 6_556 .
C141 Ru1 C143 C142 -29.4(2) . .
C146 Ru1 C143 C143 -169.2(9) . 6_556
C145 Ru1 C143 C143 -55.5(5) 6_556 6_556
C145 Ru1 C143 C143 -154.6(3) . 6_556
C144 Ru1 C143 C143 -117.21(19) . 6_556
C144 Ru1 C143 C143 -78.86(18) 6_556 6_556
C142 Ru1 C143 C143 131.8(2) . 6_556
C142 Ru1 C143 C143 29.23(14) 6_556 6_556
C141 Ru1 C143 C143 65.78(10) 6_556 6_556
C141 Ru1 C143 C143 102.39(10) . 6_556
C146 Ru1 C144 C144 -79.61(16) . 6_556
C145 Ru1 C144 C144 -37.8(3) 6_556 6_556
C145 Ru1 C144 C144 -117.2(5) . 6_556
C143 Ru1 C144 C144 78.79(17) 6_556 6_556
C143 Ru1 C144 C144 117.23(15) . 6_556
C142 Ru1 C144 C144 156.06(18) . 6_556
C142 Ru1 C144 C144 43.4(3) 6_556 6_556
C141 Ru1 C144 C144 -169.7(3) . 6_556
C146 Ru1 C144 C145 37.6(5) . .
C145 Ru1 C144 C145 79.4(8) 6_556 .
C144 Ru1 C144 C145 117.2(5) 6_556 .
C143 Ru1 C144 C145 -164.0(4) 6_556 .
C143 Ru1 C144 C145 -125.6(5) . .
C142 Ru1 C144 C145 -86.7(5) . .
C142 Ru1 C144 C145 160.6(5) 6_556 .
C141 Ru1 C144 C145 -52.5(6) . .
C146 Ru1 C144 C147 159.4(9) . .
C145 Ru1 C144 C147 -158.8(9) 6_556 .
C145 Ru1 C144 C147 121.9(10) . .
C144 Ru1 C144 C147 -120.9(8) 6_556 .
C143 Ru1 C144 C147 -42.2(9) 6_556 .
C143 Ru1 C144 C147 -3.7(9) . .
C142 Ru1 C144 C147 35.1(9) . .
C142 Ru1 C144 C147 -77.5(9) 6_556 .
C141 Ru1 C144 C147 69.4(9) . .
C144 C144 C145 C146 -0.8(7) 6_556 .
C147 C144 C145 C146 178.9(7) . .
Ru1 C144 C145 C146 -62.9(6) . .
C144 C144 C145 C148 -178.2(6) 6_556 .
C147 C144 C145 C148 1.5(11) . .
Ru1 C144 C145 C148 119.7(8) . .
C144 C144 C145 Ru1 62.1(2) 6_556 .
C147 C144 C145 Ru1 -118.2(6) . .
C145 Ru1 C145 C146 36.1(5) 6_556 .
C144 Ru1 C145 C146 116.1(7) . .
C144 Ru1 C145 C146 78.9(5) 6_556 .
C143 Ru1 C145 C146 150.3(5) 6_556 .
C143 Ru1 C145 C146 -172.2(4) . .
C142 Ru1 C145 C146 -134.6(5) . .
C142 Ru1 C145 C146 -9.0(12) 6_556 .
C141 Ru1 C145 C146 -59.8(6) 6_556 .
C141 Ru1 C145 C146 -95.7(5) . .
C146 Ru1 C145 C144 -116.1(7) . .
C145 Ru1 C145 C144 -80.0(5) 6_556 .
C144 Ru1 C145 C144 -37.3(4) 6_556 .
C143 Ru1 C145 C144 34.1(8) 6_556 .
C143 Ru1 C145 C144 71.7(4) . .
C142 Ru1 C145 C144 109.2(4) . .
C142 Ru1 C145 C144 -125.1(9) 6_556 .
C141 Ru1 C145 C144 -175.9(3) 6_556 .
C141 Ru1 C145 C144 148.2(3) . .
C146 Ru1 C145 C148 120.6(13) . .
C145 Ru1 C145 C148 156.7(11) 6_556 .
C144 Ru1 C145 C148 -123.3(14) . .
C144 Ru1 C145 C148 -160.6(13) 6_556 .
C143 Ru1 C145 C148 -89.2(12) 6_556 .
C143 Ru1 C145 C148 -51.6(13) . .
C142 Ru1 C145 C148 -14.1(13) . .
C142 Ru1 C145 C148 111.6(14) 6_556 .
C141 Ru1 C145 C148 60.8(13) 6_556 .
C141 Ru1 C145 C148 24.9(13) . .
C144 C145 C146 C145 1.3(12) . 6_556
C148 C145 C146 C145 178.8(5) . 6_556
Ru1 C145 C146 C145 -62.2(7) . 6_556
C144 C145 C146 C149 -177.2(8) . .
C148 C145 C146 C149 0.2(15) . .
Ru1 C145 C146 C149 119.2(10) . .
C144 C145 C146 Ru1 63.6(5) . .
C148 C145 C146 Ru1 -118.9(7) . .
C145 Ru1 C146 C145 -119.4(9) 6_556 .
C144 Ru1 C146 C145 -38.5(5) . .
C144 Ru1 C146 C145 -80.9(5) 6_556 .
C143 Ru1 C146 C145 -139.4(6) 6_556 .
C143 Ru1 C146 C145 20.0(12) . .
C142 Ru1 C146 C145 63.1(6) . .
C142 Ru1 C146 C145 177.5(4) 6_556 .
C141 Ru1 C146 C145 140.2(4) 6_556 .
C141 Ru1 C146 C145 100.4(5) . .
C145 Ru1 C146 C145 119.4(9) . 6_556
C144 Ru1 C146 C145 80.9(5) . 6_556
C144 Ru1 C146 C145 38.5(5) 6_556 6_556
C143 Ru1 C146 C145 -20.0(12) 6_556 6_556
C143 Ru1 C146 C145 139.4(6) . 6_556
C142 Ru1 C146 C145 -177.5(4) . 6_556
C142 Ru1 C146 C145 -63.1(6) 6_556 6_556
C141 Ru1 C146 C145 -100.4(5) 6_556 6_556
C141 Ru1 C146 C145 -140.2(4) . 6_556
C145 Ru1 C146 C149 120.3(5) 6_556 .
C145 Ru1 C146 C149 -120.3(5) . .
C144 Ru1 C146 C149 -158.81(18) . .
C144 Ru1 C146 C149 158.81(18) 6_556 .
C143 Ru1 C146 C149 100.3(8) 6_556 .
C143 Ru1 C146 C149 -100.3(8) . .
C142 Ru1 C146 C149 -57.2(2) . .
C142 Ru1 C146 C149 57.2(2) 6_556 .
C141 Ru1 C146 C149 19.89(9) 6_556 .
C141 Ru1 C146 C149 -19.89(9) . .
