#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:09:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128066.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_7128066
loop_
_publ_author_name
'Korb, Marcus'
'Moggach, Stephen A.'
'Low, Paul J.'
_publ_section_title
;
 Synthesis of a diferrocenylvinylidene complex by migration of a
 ferrocenyl substituent.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4251
_journal_page_last               4254
_journal_paper_doi               10.1039/d1cc00605c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C61 H51 Fe2 P2 Ru, C32 H12 B F24'
_chemical_formula_sum            'C93 H63 B F24 Fe2 P2 Ru'
_chemical_formula_weight         1921.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-17 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.987(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.1212(10)
_cell_length_b                   12.8085(2)
_cell_length_c                   36.2792(7)
_cell_measurement_reflns_used    16103
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      74.5980
_cell_measurement_theta_min      2.5620
_cell_volume                     16311.1(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            73537
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.499
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange pink'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             7744
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.053
_refine_diff_density_max         3.631
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         14268
_refine_ls_number_restraints     1442
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1260P)²+35.7610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11035
_reflns_number_total             14268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MK-W-147B-F2-F2
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_original_cell_volume        16311.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128066
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.485
_oxdiff_exptl_absorpt_empirical_full_max 8.949
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.31997(15) 0.2839(4) 0.34818(14) 0.0310(10) Uani 1 1 d . . . . .
C2 C 0.29842(16) 0.2085(4) 0.32799(14) 0.0328(10) Uani 1 1 d . . . . .
C3 C 0.31076(16) 0.1389(4) 0.30159(15) 0.0330(11) Uani 1 1 d . . . . .
C4 C 0.34906(17) 0.1106(4) 0.30526(17) 0.0395(12) Uani 1 1 d . . . . .
H4 H 0.370925 0.129589 0.325381 0.047 Uiso 1 1 calc R U . . .
C5 C 0.34740(19) 0.0478(5) 0.27221(17) 0.0435(13) Uani 1 1 d . . . . .
H5 H 0.368193 0.018735 0.266985 0.052 Uiso 1 1 calc R U . . .
C6 C 0.30877(19) 0.0371(4) 0.24873(16) 0.0429(13) Uani 1 1 d . . . . .
H6 H 0.299845 0.000026 0.225486 0.052 Uiso 1 1 calc R U . . .
C7 C 0.28596(18) 0.0931(4) 0.26692(15) 0.0380(12) Uani 1 1 d . . . . .
H7 H 0.259546 0.098741 0.257732 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3206(2) -0.0808(5) 0.35691(17) 0.0500(14) Uani 1 1 d . . . . .
H8 H 0.324396 -0.042801 0.379696 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3496(2) -0.1225(5) 0.34386(19) 0.0513(14) Uani 1 1 d . . . . .
H9 H 0.375751 -0.115659 0.356224 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3317(2) -0.1764(4) 0.30853(19) 0.0509(14) Uani 1 1 d . . . . .
H10 H 0.343994 -0.212553 0.293824 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2917(2) -0.1653(4) 0.29955(19) 0.0487(14) Uani 1 1 d . . . . .
H11 H 0.273180 -0.192094 0.277690 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2850(2) -0.1065(4) 0.32966(17) 0.0442(13) Uani 1 1 d . . . . .
H12 H 0.261293 -0.088150 0.331195 0.053 Uiso 1 1 calc R U . . .
C13 C 0.25863(17) 0.1928(4) 0.32919(15) 0.0349(11) Uani 1 1 d . . . . .
C14 C 0.25079(19) 0.1163(4) 0.35266(17) 0.0429(13) Uani 1 1 d . . . . .
H14 H 0.270813 0.078527 0.369532 0.051 Uiso 1 1 calc R U . . .
C15 C 0.21406(19) 0.0950(5) 0.35154(18) 0.0473(13) Uani 1 1 d . . . . .
H15 H 0.209550 0.043548 0.367589 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1838(2) 0.1503(6) 0.32647(18) 0.0522(14) Uani 1 1 d . . . . .
C17 C 0.19115(19) 0.2293(5) 0.30333(17) 0.0509(14) Uani 1 1 d . . . . .
H17 H 0.171165 0.268303 0.287027 0.061 Uiso 1 1 calc R U . . .
C18 C 0.22809(18) 0.2494(5) 0.30464(17) 0.0449(13) Uani 1 1 d . . . . .
H18 H 0.232684 0.301566 0.288905 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1439(5) 0.1093(11) 0.3254(5) 0.042(3) Uani 0.515(3) 1 d . . P A 1
C20 C 0.1150(5) 0.0914(13) 0.3233(5) 0.055(4) Uani 0.515(3) 1 d . . P A 1
C21 C 0.0730(2) 0.0756(10) 0.3187(3) 0.064(3) Uani 0.515(3) 1 d G . P A 1
C25 C 0.0575(3) 0.0979(9) 0.3488(2) 0.062(3) Uani 0.515(3) 1 d G . P A 1
H501 H 0.070783 0.123602 0.373417 0.074 Uiso 0.515(3) 1 calc R U P A 1
C24 C 0.0180(3) 0.0740(11) 0.3346(3) 0.083(4) Uani 0.515(3) 1 d G . P A 1
H502 H 0.000887 0.081342 0.348353 0.100 Uiso 0.515(3) 1 calc R U P A 1
C23 C 0.0091(2) 0.0370(12) 0.2958(3) 0.099(5) Uani 0.515(3) 1 d G . P A 1
H503 H -0.014761 0.015834 0.279622 0.119 Uiso 0.515(3) 1 calc R U P A 1
C22 C 0.0431(3) 0.0380(11) 0.2859(2) 0.096(5) Uani 0.515(3) 1 d G . P A 1
H504 H 0.045463 0.017609 0.262207 0.115 Uiso 0.515(3) 1 calc R U P A 1
C26 C 0.0910(2) -0.1700(10) 0.3486(3) 0.064(3) Uani 0.485(3) 1 d G . P A 1
H800 H 0.115610 -0.165218 0.347525 0.076 Uiso 0.485(3) 1 calc R U P A 1
C30 C 0.0792(3) -0.1427(8) 0.3808(2) 0.054(3) Uani 0.485(3) 1 d G . P A 1
H801 H 0.094798 -0.116927 0.404652 0.065 Uiso 0.485(3) 1 calc R U P A 1
C29 C 0.0395(3) -0.1618(9) 0.3704(3) 0.057(3) Uani 0.485(3) 1 d G . P A 1
H802 H 0.024445 -0.150633 0.386153 0.069 Uiso 0.485(3) 1 calc R U P A 1
C28 C 0.0266(3) -0.2008(11) 0.3317(3) 0.083(4) Uani 0.485(3) 1 d G . P A 1
H803 H 0.001777 -0.219755 0.317594 0.100 Uiso 0.485(3) 1 calc R U P A 1
C27 C 0.0585(3) -0.2059(12) 0.3182(3) 0.090(4) Uani 0.485(3) 1 d G . P A 1
H804 H 0.058120 -0.228769 0.293720 0.108 Uiso 0.485(3) 1 calc R U P A 1
C31 C 0.26419(16) 0.4506(4) 0.38000(14) 0.0322(10) Uani 1 1 d . . . . .
C32 C 0.26430(17) 0.3592(4) 0.40073(16) 0.0377(12) Uani 1 1 d . . . . .
H32 H 0.286987 0.322863 0.411586 0.045 Uiso 1 1 calc R U . . .
C33 C 0.23075(18) 0.3211(4) 0.40547(17) 0.0420(12) Uani 1 1 d . . . . .
H33 H 0.231316 0.261649 0.420374 0.050 Uiso 1 1 calc R U . . .
C34 C 0.19699(18) 0.3722(4) 0.38793(17) 0.0416(12) Uani 1 1 d . . . . .
H34 H 0.174423 0.345063 0.389817 0.050 Uiso 1 1 calc R U . . .
C35 C 0.19629(18) 0.4630(5) 0.36765(17) 0.0432(13) Uani 1 1 d . . . . .
H35 H 0.173359 0.498028 0.356516 0.052 Uiso 1 1 calc R U . . .
C36 C 0.22938(17) 0.5028(4) 0.36368(15) 0.0357(11) Uani 1 1 d . . . . .
H36 H 0.228600 0.564695 0.350055 0.043 Uiso 1 1 calc R U . . .
C37 C 0.32165(15) 0.5989(4) 0.41667(14) 0.0310(10) Uani 1 1 d . . . . .
C38 C 0.31162(18) 0.5824(4) 0.44966(15) 0.0376(12) Uani 1 1 d . . . . .
H38 H 0.297586 0.523434 0.451218 0.045 Uiso 1 1 calc R U . . .
C39 C 0.32224(19) 0.6533(4) 0.48095(17) 0.0439(13) Uani 1 1 d . . . . .
H39 H 0.315450 0.641317 0.503097 0.053 Uiso 1 1 calc R U . . .
C40 C 0.34278(17) 0.7404(4) 0.47833(17) 0.0416(12) Uani 1 1 d . . . . .
H40 H 0.350278 0.787392 0.498981 0.050 Uiso 1 1 calc R U . . .
C41 C 0.35235(17) 0.7587(4) 0.44521(18) 0.0419(12) Uani 1 1 d . . . . .
H41 H 0.365605 0.819096 0.443418 0.050 Uiso 1 1 calc R U . . .
C42 C 0.34228(17) 0.6871(4) 0.41407(17) 0.0395(12) Uani 1 1 d . . . . .
H42 H 0.349382 0.698811 0.392092 0.047 Uiso 1 1 calc R U . . .
C43 C 0.29696(16) 0.5804(4) 0.33227(15) 0.0331(11) Uani 1 1 d . . . . .
H43A H 0.270499 0.602005 0.324473 0.040 Uiso 1 1 calc R U . . .
H43B H 0.312737 0.642492 0.336749 0.040 Uiso 1 1 calc R U . . .
C44 C 0.30376(16) 0.5149(4) 0.30018(14) 0.0323(11) Uani 1 1 d . . . . .
H44A H 0.302390 0.558591 0.277929 0.039 Uiso 1 1 calc R U . . .
H44B H 0.284417 0.461100 0.291772 0.039 Uiso 1 1 calc R U . . .
C45 C 0.35464(19) 0.3737(4) 0.27983(16) 0.0420(13) Uani 1 1 d . . . . .
C46 C 0.3248(2) 0.3565(5) 0.24535(18) 0.0511(15) Uani 1 1 d . . . . .
H46 H 0.301021 0.385615 0.242303 0.061 Uiso 1 1 calc R U . . .
C47 C 0.3297(3) 0.2972(5) 0.21568(18) 0.0650(18) Uani 1 1 d . . . . .
H47 H 0.309278 0.285263 0.193093 0.078 Uiso 1 1 calc R U . . .
C48 C 0.3641(3) 0.2567(6) 0.2195(2) 0.076(2) Uani 1 1 d . . . . .
H48 H 0.367405 0.217629 0.199231 0.091 Uiso 1 1 calc R U . . .
C49 C 0.3947(3) 0.2722(6) 0.2533(2) 0.081(3) Uani 1 1 d . . . . .
H49 H 0.418386 0.243561 0.255590 0.097 Uiso 1 1 calc R U . . .
C50 C 0.3899(2) 0.3301(5) 0.28327(18) 0.0595(18) Uani 1 1 d . . . . .
H50 H 0.410355 0.340252 0.305973 0.071 Uiso 1 1 calc R U . . .
C51 C 0.38281(16) 0.5637(4) 0.31831(16) 0.0353(11) Uani 1 1 d . . . . .
C52 C 0.38506(17) 0.5975(5) 0.28238(17) 0.0409(12) Uani 1 1 d . . . . .
H52 H 0.371839 0.561971 0.259638 0.049 Uiso 1 1 calc R U . . .
C53 C 0.40678(19) 0.6830(5) 0.28075(19) 0.0487(14) Uani 1 1 d . . . . .
H53 H 0.407829 0.705854 0.256793 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4271(2) 0.7352(5) 0.3143(2) 0.0539(15) Uani 1 1 d . . . . .
H54 H 0.441871 0.792668 0.312894 0.065 Uiso 1 1 calc R U . . .
C55 C 0.42546(18) 0.7018(5) 0.35071(19) 0.0485(14) Uani 1 1 d . . . . .
H55 H 0.439258 0.736480 0.373440 0.058 Uiso 1 1 calc R U . . .
C56 C 0.40311(17) 0.6170(4) 0.35215(17) 0.0399(12) Uani 1 1 d . . . . .
H56 H 0.401580 0.595006 0.376034 0.048 Uiso 1 1 calc R U . . .
C57 C 0.38161(18) 0.2662(5) 0.42553(16) 0.0444(13) Uani 1 1 d . . . . .
H57 H 0.369652 0.203396 0.427192 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3772(2) 0.3613(5) 0.44325(15) 0.0507(14) Uani 1 1 d . . . . .
H58 H 0.361853 0.372165 0.458673 0.061 Uiso 1 1 calc R U . . .
C59 C 0.40024(19) 0.4371(5) 0.43344(17) 0.0505(14) Uani 1 1 d . . . . .
H59 H 0.402669 0.506709 0.441159 0.061 Uiso 1 1 calc R U . . .
C60 C 0.41884(18) 0.3882(5) 0.40985(18) 0.0451(13) Uani 1 1 d . . . . .
H60 H 0.435852 0.419756 0.399316 0.054 Uiso 1 1 calc R U . . .
C61 C 0.40710(18) 0.2831(4) 0.40506(16) 0.0424(13) Uani 1 1 d . . . . .
H61 H 0.414989 0.233301 0.390674 0.051 Uiso 1 1 calc R U . . .
C62 C 0.40453(16) 0.1563(4) 0.55357(14) 0.0323(10) Uani 1 1 d . . . . .
C63 C 0.37343(16) 0.2189(4) 0.55086(13) 0.0315(11) Uani 1 1 d . . . . .
H63 H 0.351007 0.187301 0.551280 0.038 Uiso 1 1 calc R U . . .
C64 C 0.37423(16) 0.3268(4) 0.54753(15) 0.0338(11) Uani 1 1 d . . . . .
C65 C 0.40657(17) 0.3762(4) 0.54585(16) 0.0373(12) Uani 1 1 d . . . . .
H65 H 0.406884 0.448114 0.542428 0.045 Uiso 1 1 calc R U . . .
C66 C 0.43872(17) 0.3164(4) 0.54936(16) 0.0385(12) Uani 1 1 d . . . . .
C67 C 0.43743(17) 0.2078(4) 0.55313(15) 0.0363(11) Uani 1 1 d . . . . .
H67 H 0.459200 0.168889 0.555409 0.044 Uiso 1 1 calc R U . . .
C68 C 0.33944(17) 0.3891(4) 0.54506(17) 0.0394(11) Uani 1 1 d . . . . .
C69 C 0.4740(2) 0.3664(5) 0.5470(2) 0.0550(15) Uani 1 1 d . . . . .
C70 C 0.43175(16) 0.0136(4) 0.60635(15) 0.0303(10) Uani 1 1 d . . . . .
C71 C 0.46925(15) -0.0224(4) 0.61824(14) 0.0315(11) Uani 1 1 d . . . . .
H71 H 0.479959 -0.041860 0.599387 0.038 Uiso 1 1 calc R U . . .
C72 C 0.49117(17) -0.0304(4) 0.65742(16) 0.0385(12) Uani 1 1 d . . . . .
C73 C 0.47639(18) -0.0002(4) 0.68619(16) 0.0417(13) Uani 1 1 d . . . . .
H73 H 0.490934 -0.005243 0.712380 0.050 Uiso 1 1 calc R U . . .
C74 C 0.43965(18) 0.0376(5) 0.67520(16) 0.0403(12) Uani 1 1 d . . . . .
C75 C 0.41771(17) 0.0431(4) 0.63641(15) 0.0381(12) Uani 1 1 d . . . . .
H75 H 0.392778 0.067162 0.629944 0.046 Uiso 1 1 calc R U . . .
C76 C 0.5316(2) -0.0666(6) 0.66779(19) 0.0598(16) Uani 1 1 d . . . . .
C77 C 0.4221(2) 0.0636(7) 0.70630(19) 0.0626(16) Uani 1 1 d . . . . .
C78 C 0.36312(16) -0.0200(4) 0.55116(15) 0.0323(10) Uani 1 1 d . . . . .
C79 C 0.35320(17) -0.0955(4) 0.57382(15) 0.0348(11) Uani 1 1 d . . . . .
H79 H 0.371162 -0.116558 0.597112 0.042 Uiso 1 1 calc R U . . .
C80 C 0.31696(17) -0.1401(4) 0.56237(16) 0.0356(11) Uani 1 1 d . . . . .
C81 C 0.28890(17) -0.1109(4) 0.52852(17) 0.0384(12) Uani 1 1 d . . . . .
H81 H 0.264556 -0.139336 0.521660 0.046 Uiso 1 1 calc R U . . .
C82 C 0.29838(16) -0.0373(4) 0.50504(16) 0.0366(11) Uani 1 1 d . . . . .
C83 C 0.33452(16) 0.0062(4) 0.51655(15) 0.0330(11) Uani 1 1 d . . . . .
H83 H 0.340020 0.055484 0.500336 0.040 Uiso 1 1 calc R U . . .
C84 C 0.30845(19) -0.2253(4) 0.58719(17) 0.0433(12) Uani 1 1 d . . . . .
C85 C 0.27032(18) -0.0033(4) 0.46721(19) 0.0440(12) Uani 1 1 d . . . . .
C86 C 0.42374(15) -0.0333(4) 0.53163(15) 0.0312(11) Uani 1 1 d . . . . .
C87 C 0.43154(15) -0.1409(4) 0.53775(15) 0.0316(11) Uani 1 1 d . . . . .
H87 H 0.427852 -0.172906 0.559265 0.038 Uiso 1 1 calc R U . . .
C88 C 0.44446(15) -0.2003(4) 0.51286(16) 0.0331(11) Uani 1 1 d . . . . .
C89 C 0.45074(15) -0.1570(4) 0.48070(16) 0.0341(11) Uani 1 1 d . . . . .
H89 H 0.459985 -0.197128 0.464382 0.041 Uiso 1 1 calc R U . . .
C90 C 0.44285(15) -0.0517(4) 0.47343(15) 0.0308(10) Uani 1 1 d . . . . .
C91 C 0.42950(14) 0.0084(4) 0.49837(14) 0.0271(10) Uani 1 1 d . . . . .
H91 H 0.424253 0.078678 0.492667 0.033 Uiso 1 1 calc R U . . .
C92 C 0.45298(17) -0.3142(4) 0.52191(18) 0.0418(12) Uani 1 1 d . . . . .
C93 C 0.44764(16) -0.0013(4) 0.43817(15) 0.0328(10) Uani 1 1 d . . . . .
F1 F 0.31305(11) 0.3822(3) 0.50967(11) 0.0563(9) Uani 1 1 d . . . . .
F2 F 0.32238(11) 0.3551(3) 0.57035(11) 0.0531(9) Uani 1 1 d . . . . .
F3 F 0.34656(11) 0.4904(2) 0.55226(13) 0.0545(9) Uani 1 1 d . . . . .
F4 F 0.50525(10) 0.3150(2) 0.56458(11) 0.0492(8) Uani 1 1 d . . . . .
F5 F 0.48159(16) 0.4580(3) 0.5687(3) 0.124(2) Uani 1 1 d . . . . .
F6 F 0.47307(15) 0.3941(8) 0.51344(18) 0.160(4) Uani 1 1 d . . . . .
F7 F 0.55560(14) 0.0099(5) 0.6674(2) 0.1054(19) Uani 1 1 d . . . . .
F8 F 0.54385(17) -0.1072(6) 0.70355(14) 0.125(3) Uani 1 1 d . . . . .
F9 F 0.53673(12) -0.1386(4) 0.64376(13) 0.0770(13) Uani 1 1 d . . . . .
F10 F 0.4083(2) -0.0233(6) 0.71787(18) 0.121(2) Uani 1 1 d . . . . .
F11 F 0.44656(14) 0.1020(4) 0.73801(12) 0.0844(14) Uani 1 1 d . . . . .
F12 F 0.39324(16) 0.1264(5) 0.69469(13) 0.113(2) Uani 1 1 d . . . . .
F13 F 0.32343(12) -0.2048(3) 0.62553(10) 0.0562(10) Uani 1 1 d . . . . .
F14 F 0.32338(12) -0.3171(2) 0.58170(11) 0.0568(10) Uani 1 1 d . . . . .
F15 F 0.27141(12) -0.2406(3) 0.58019(13) 0.0669(11) Uani 1 1 d . . . . .
F16 F 0.23493(10) -0.0368(3) 0.46162(11) 0.0574(9) Uani 1 1 d . . . . .
F17 F 0.26797(13) 0.1000(3) 0.46291(14) 0.0780(14) Uani 1 1 d . . . . .
F18 F 0.27959(12) -0.0397(4) 0.43652(11) 0.0701(12) Uani 1 1 d . . . . .
F19 F 0.48813(11) -0.3301(3) 0.54572(12) 0.0578(10) Uani 1 1 d . . . . .
F20 F 0.44891(11) -0.3700(2) 0.48923(12) 0.0540(9) Uani 1 1 d . . . . .
F21 F 0.42878(13) -0.3574(3) 0.53805(14) 0.0655(11) Uani 1 1 d . . . . .
F22 F 0.46397(12) -0.0659(3) 0.41874(11) 0.0583(10) Uani 1 1 d . . . . .
F23 F 0.41383(10) 0.0255(3) 0.41200(9) 0.0470(8) Uani 1 1 d . . . . .
F24 F 0.46812(11) 0.0850(3) 0.44563(9) 0.0483(8) Uani 1 1 d . . . . .
P1 P 0.30871(4) 0.50279(9) 0.37721(3) 0.0272(3) Uani 1 1 d . . . . .
P2 P 0.35092(4) 0.45518(10) 0.31930(4) 0.0314(3) Uani 1 1 d . . . . .
Fe1 Fe 0.31682(3) -0.02094(6) 0.30324(2) 0.0343(2) Uani 1 1 d . . . . .
Fe2 Fe 0.04932(6) -0.0565(2) 0.33252(5) 0.0538(8) Uani 0.515(3) 1 d . . P A 1
Ru1 Ru 0.35470(2) 0.38024(3) 0.37797(2) 0.02947(13) Uani 1 1 d . . . . .
B1 B 0.40565(18) 0.0292(5) 0.56069(17) 0.0328(12) Uani 1 1 d . . . . .
C19' C 0.1454(5) 0.1545(11) 0.3246(5) 0.036(3) Uani 0.485(3) 1 d . . P A 2
C20' C 0.1131(5) 0.1508(15) 0.3235(5) 0.055(4) Uani 0.485(3) 1 d . . P A 2
C21' C 0.0746(3) 0.1606(11) 0.3219(3) 0.068(3) Uani 0.485(3) 1 d G U P A 2
C22' C 0.0418(4) 0.1566(11) 0.2881(3) 0.082(4) Uani 0.485(3) 1 d G U P A 2
H601 H 0.041525 0.144013 0.262801 0.098 Uiso 0.485(3) 1 calc R U P A 2
C23' C 0.0094(3) 0.1754(12) 0.2998(4) 0.091(4) Uani 0.485(3) 1 d G U P A 2
H602 H -0.015832 0.177128 0.283491 0.109 Uiso 0.485(3) 1 calc R U P A 2
C24' C 0.0222(3) 0.1909(12) 0.3408(4) 0.085(4) Uani 0.485(3) 1 d G U P A 2
H603 H 0.006821 0.204611 0.356029 0.102 Uiso 0.485(3) 1 calc R U P A 2
C25' C 0.0625(3) 0.1818(11) 0.3544(3) 0.068(3) Uani 0.485(3) 1 d G U P A 2
H604 H 0.078178 0.188482 0.380170 0.082 Uiso 0.485(3) 1 calc R U P A 2
C26' C 0.0707(5) -0.0919(16) 0.3349(6) 0.118(5) Uani 0.515(3) 1 d G U P A 2
H700 H 0.094882 -0.099876 0.332770 0.142 Uiso 0.515(3) 1 calc R U P A 2
C30' C 0.0625(5) -0.0671(15) 0.3695(5) 0.121(5) Uani 0.515(3) 1 d G U P A 2
H701 H 0.080303 -0.056016 0.393950 0.145 Uiso 0.515(3) 1 calc R U P A 2
C29' C 0.0223(6) -0.0623(15) 0.3600(6) 0.130(5) Uani 0.515(3) 1 d G U P A 2
H702 H 0.009142 -0.047434 0.377301 0.156 Uiso 0.515(3) 1 calc R U P A 2
C28' C 0.0057(5) -0.0841(16) 0.3197(6) 0.137(5) Uani 0.515(3) 1 d G U P A 2
H703 H -0.020258 -0.085989 0.305831 0.165 Uiso 0.515(3) 1 calc R U P A 2
C27' C 0.0356(6) -0.1024(16) 0.3041(4) 0.134(5) Uani 0.515(3) 1 d G U P A 2
H704 H 0.032732 -0.118400 0.278309 0.161 Uiso 0.515(3) 1 calc R U P A 2
Fe2' Fe 0.04005(10) 0.0439(3) 0.32849(8) 0.0889(13) Uani 0.485(3) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
C2 C1 Ru1 173.9(4) . . ?
C1 C2 C3 122.7(5) . . ?
C1 C2 C13 120.5(5) . . ?
C3 C2 C13 116.7(4) . . ?
C7 C3 C4 108.4(5) . . ?
C7 C3 C2 124.8(5) . . ?
C4 C3 C2 126.7(5) . . ?
C7 C3 Fe1 69.5(3) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 129.2(4) . . ?
C5 C4 C3 107.1(5) . . ?
C5 C4 Fe1 69.0(3) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Fe1 C4 H4 126.3 . . ?
C6 C5 C4 108.5(5) . . ?
C6 C5 Fe1 69.8(3) . . ?
C4 C5 Fe1 70.1(3) . . ?
C6 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 126.0 . . ?
C5 C6 C7 108.1(5) . . ?
C5 C6 Fe1 69.6(3) . . ?
C7 C6 Fe1 69.9(3) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.1 . . ?
C3 C7 C6 107.8(5) . . ?
C3 C7 Fe1 70.1(3) . . ?
C6 C7 Fe1 69.3(3) . . ?
C3 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
C12 C8 C9 108.7(6) . . ?
C12 C8 Fe1 70.3(3) . . ?
C9 C8 Fe1 69.4(4) . . ?
C12 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 107.6(6) . . ?
C8 C9 Fe1 70.2(4) . . ?
C10 C9 Fe1 70.3(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 124.8 . . ?
C9 C10 C11 107.9(6) . . ?
C9 C10 Fe1 69.3(3) . . ?
C11 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.1 . . ?
C11 C10 H10 126.1 . . ?
Fe1 C10 H10 126.6 . . ?
C12 C11 C10 108.0(6) . . ?
C12 C11 Fe1 70.2(3) . . ?
C10 C11 Fe1 69.9(4) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
Fe1 C11 H11 125.5 . . ?
C8 C12 C11 107.8(6) . . ?
C8 C12 Fe1 69.7(4) . . ?
C11 C12 Fe1 69.7(4) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 126.1 . . ?
C14 C13 C18 118.0(6) . . ?
C14 C13 C2 121.0(5) . . ?
C18 C13 C2 120.9(5) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 C19' 130.0(9) . . ?
C17 C16 C19' 109.7(8) . . ?
C15 C16 C19 113.9(8) . . ?
C17 C16 C19 126.8(8) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C16 172.3(17) . . ?
C19 C20 C21 174.8(19) . . ?
C22 C21 C25 108.0 . . ?
C22 C21 C20 128.9(9) . . ?
C25 C21 C20 123.1(9) . . ?
C22 C21 Fe2 69.1(4) . . ?
C25 C21 Fe2 70.3(4) . . ?
C20 C21 Fe2 126.0(10) . . ?
C24 C25 C21 108.0 . . ?
C24 C25 Fe2 69.6(5) . . ?
C21 C25 Fe2 69.2(4) . . ?
C24 C25 H501 126.0 . . ?
C21 C25 H501 126.0 . . ?
Fe2 C25 H501 126.7 . . ?
C25 C24 C23 108.0 . . ?
C25 C24 Fe2 70.0(4) . . ?
C23 C24 Fe2 69.0(4) . . ?
C25 C24 H502 126.0 . . ?
C23 C24 H502 126.0 . . ?
Fe2 C24 H502 126.5 . . ?
C24 C23 C22 108.0 . . ?
C24 C23 Fe2 70.3(4) . . ?
C22 C23 Fe2 69.4(4) . . ?
C24 C23 H503 126.0 . . ?
C22 C23 H503 126.0 . . ?
Fe2 C23 H503 125.9 . . ?
C21 C22 C23 108.0 . . ?
C21 C22 Fe2 70.1(4) . . ?
C23 C22 Fe2 69.8(5) . . ?
C21 C22 H504 126.0 . . ?
C23 C22 H504 126.0 . . ?
Fe2 C22 H504 125.7 . . ?
C30 C26 C27 108.0 . . ?
C30 C26 Fe2 69.9(4) . . ?
C27 C26 Fe2 68.9(5) . . ?
C30 C26 H800 126.0 . . ?
C27 C26 H800 126.0 . . ?
Fe2 C26 H800 126.8 . . ?
C29 C30 C26 108.0 . . ?
C29 C30 Fe2 68.9(4) . . ?
C26 C30 Fe2 69.8(5) . . ?
C29 C30 H801 126.0 . . ?
C26 C30 H801 126.0 . . ?
Fe2 C30 H801 126.8 . . ?
C30 C29 C28 108.0 . . ?
C30 C29 Fe2 70.6(4) . . ?
C28 C29 Fe2 69.0(5) . . ?
C30 C29 H802 126.0 . . ?
C28 C29 H802 126.0 . . ?
Fe2 C29 H802 125.9 . . ?
C29 C28 C27 108.0 . . ?
C29 C28 Fe2 70.1(4) . . ?
C27 C28 Fe2 70.1(5) . . ?
C29 C28 H803 126.0 . . ?
C27 C28 H803 126.0 . . ?
Fe2 C28 H803 125.4 . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Fe2 70.6(4) . . ?
C28 C27 Fe2 69.1(4) . . ?
C26 C27 H804 126.0 . . ?
C28 C27 H804 126.0 . . ?
Fe2 C27 H804 125.9 . . ?
C32 C31 C36 118.0(5) . . ?
C32 C31 P1 119.8(4) . . ?
C36 C31 P1 122.1(4) . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 119.6(5) . . ?
C38 C37 P1 120.0(4) . . ?
C42 C37 P1 120.4(4) . . ?
C37 C38 C39 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 120.3(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.0(5) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 P1 109.3(3) . . ?
C44 C43 H43A 109.8 . . ?
P1 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
P1 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 P2 108.5(3) . . ?
C43 C44 H44A 110.0 . . ?
P2 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
P2 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C50 C45 C46 117.9(6) . . ?
C50 C45 P2 118.1(5) . . ?
C46 C45 P2 123.9(5) . . ?
C47 C46 C45 121.3(7) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 119.7(7) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.9(6) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 119.7(8) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C56 C51 C52 119.4(5) . . ?
C56 C51 P2 121.4(4) . . ?
C52 C51 P2 119.1(4) . . ?
C53 C52 C51 120.0(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.6(6) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 120.2(6) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 119.0(6) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 C51 120.8(6) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C61 C57 C58 107.9(6) . . ?
C61 C57 Ru1 72.4(3) . . ?
C58 C57 Ru1 72.4(3) . . ?
C61 C57 H57 126.1 . . ?
C58 C57 H57 126.1 . . ?
Ru1 C57 H57 120.9 . . ?
C57 C58 C59 108.0(6) . . ?
C57 C58 Ru1 70.9(3) . . ?
C59 C58 Ru1 73.1(3) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 H58 126.0 . . ?
Ru1 C58 H58 121.7 . . ?
C60 C59 C58 107.7(5) . . ?
C60 C59 Ru1 72.1(3) . . ?
C58 C59 Ru1 70.6(3) . . ?
C60 C59 H59 126.2 . . ?
C58 C59 H59 126.2 . . ?
Ru1 C59 H59 122.8 . . ?
C61 C60 C59 107.8(6) . . ?
C61 C60 Ru1 70.4(3) . . ?
C59 C60 Ru1 72.0(4) . . ?
C61 C60 H60 126.1 . . ?
C59 C60 H60 126.1 . . ?
Ru1 C60 H60 123.1 . . ?
C57 C61 C60 108.6(5) . . ?
C57 C61 Ru1 71.3(3) . . ?
C60 C61 Ru1 73.4(3) . . ?
C57 C61 H61 125.7 . . ?
C60 C61 H61 125.7 . . ?
Ru1 C61 H61 121.3 . . ?
C63 C62 C67 116.1(5) . . ?
C63 C62 B1 124.2(5) . . ?
C67 C62 B1 119.5(5) . . ?
C62 C63 C64 122.8(5) . . ?
C62 C63 H63 118.6 . . ?
C64 C63 H63 118.6 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 C68 120.0(5) . . ?
C63 C64 C68 119.6(5) . . ?
C64 C65 C66 118.6(5) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 H65 120.7 . . ?
C65 C66 C67 120.1(5) . . ?
C65 C66 C69 120.3(5) . . ?
C67 C66 C69 119.6(5) . . ?
C62 C67 C66 122.0(5) . . ?
C62 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
F3 C68 F1 106.8(4) . . ?
F3 C68 F2 106.8(5) . . ?
F1 C68 F2 105.8(5) . . ?
F3 C68 C64 113.3(5) . . ?
F1 C68 C64 111.7(5) . . ?
F2 C68 C64 112.0(4) . . ?
F6 C69 F4 110.8(6) . . ?
F6 C69 F5 104.3(7) . . ?
F4 C69 F5 99.4(6) . . ?
F6 C69 C66 115.6(7) . . ?
F4 C69 C66 114.4(5) . . ?
F5 C69 C66 110.6(6) . . ?
C71 C70 C75 115.7(5) . . ?
C71 C70 B1 123.8(4) . . ?
C75 C70 B1 120.4(5) . . ?
C72 C71 C70 122.2(5) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C73 C72 C71 120.4(5) . . ?
C73 C72 C76 120.5(5) . . ?
C71 C72 C76 119.0(5) . . ?
C74 C73 C72 118.6(5) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 H73 120.7 . . ?
C73 C74 C75 120.9(5) . . ?
C73 C74 C77 119.2(5) . . ?
C75 C74 C77 119.6(6) . . ?
C74 C75 C70 122.2(5) . . ?
C74 C75 H75 118.9 . . ?
C70 C75 H75 118.9 . . ?
F9 C76 F7 105.3(6) . . ?
F9 C76 F8 106.9(6) . . ?
F7 C76 F8 106.3(7) . . ?
F9 C76 C72 113.5(6) . . ?
F7 C76 C72 113.0(6) . . ?
F8 C76 C72 111.3(6) . . ?
F12 C77 F11 108.5(7) . . ?
F12 C77 F10 104.9(7) . . ?
F11 C77 F10 105.2(6) . . ?
F12 C77 C74 113.9(5) . . ?
F11 C77 C74 113.2(6) . . ?
F10 C77 C74 110.4(6) . . ?
C79 C78 C83 115.3(5) . . ?
C79 C78 B1 124.5(5) . . ?
C83 C78 B1 119.9(5) . . ?
C78 C79 C80 121.5(5) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C81 C80 C79 122.0(5) . . ?
C81 C80 C84 118.9(5) . . ?
C79 C80 C84 119.1(5) . . ?
C80 C81 C82 117.5(6) . . ?
C80 C81 H81 121.3 . . ?
C82 C81 H81 121.3 . . ?
C83 C82 C81 120.1(5) . . ?
C83 C82 C85 118.5(5) . . ?
C81 C82 C85 121.4(5) . . ?
C82 C83 C78 123.6(5) . . ?
C82 C83 H83 118.2 . . ?
C78 C83 H83 118.2 . . ?
F15 C84 F14 107.1(5) . . ?
F15 C84 F13 106.3(5) . . ?
F14 C84 F13 105.8(5) . . ?
F15 C84 C80 113.3(5) . . ?
F14 C84 C80 111.6(5) . . ?
F13 C84 C80 112.3(5) . . ?
F17 C85 F16 106.1(5) . . ?
F17 C85 F18 105.8(5) . . ?
F16 C85 F18 105.4(5) . . ?
F17 C85 C82 113.4(5) . . ?
F16 C85 C82 113.8(5) . . ?
F18 C85 C82 111.6(5) . . ?
C91 C86 C87 115.3(4) . . ?
C91 C86 B1 125.5(4) . . ?
C87 C86 B1 119.0(4) . . ?
C88 C87 C86 122.2(5) . . ?
C88 C87 H87 118.9 . . ?
C86 C87 H87 118.9 . . ?
C89 C88 C87 121.5(5) . . ?
C89 C88 C92 119.5(5) . . ?
C87 C88 C92 119.0(5) . . ?
C88 C89 C90 118.0(5) . . ?
C88 C89 H89 121.0 . . ?
C90 C89 H89 121.0 . . ?
C89 C90 C91 120.7(5) . . ?
C89 C90 C93 120.4(4) . . ?
C91 C90 C93 118.9(4) . . ?
C90 C91 C86 122.3(4) . . ?
C90 C91 H91 118.8 . . ?
C86 C91 H91 118.8 . . ?
F19 C92 F21 108.0(5) . . ?
F19 C92 F20 107.2(4) . . ?
F21 C92 F20 105.4(5) . . ?
F19 C92 C88 112.5(5) . . ?
F21 C92 C88 111.9(5) . . ?
F20 C92 C88 111.5(5) . . ?
F24 C93 F23 105.9(4) . . ?
F24 C93 F22 107.1(4) . . ?
F23 C93 F22 105.1(4) . . ?
F24 C93 C90 114.1(4) . . ?
F23 C93 C90 111.7(4) . . ?
F22 C93 C90 112.4(4) . . ?
C31 P1 C37 102.5(2) . . ?
C31 P1 C43 106.9(3) . . ?
C37 P1 C43 104.9(2) . . ?
C31 P1 Ru1 115.56(17) . . ?
C37 P1 Ru1 116.26(17) . . ?
C43 P1 Ru1 109.81(17) . . ?
C45 P2 C44 104.5(3) . . ?
C45 P2 C51 101.9(3) . . ?
C44 P2 C51 102.7(2) . . ?
C45 P2 Ru1 119.58(18) . . ?
C44 P2 Ru1 106.78(17) . . ?
C51 P2 Ru1 119.32(18) . . ?
C5 Fe1 C6 40.6(3) . . ?
C5 Fe1 C9 111.3(3) . . ?
C6 Fe1 C9 142.6(3) . . ?
C5 Fe1 C7 68.5(3) . . ?
C6 Fe1 C7 40.8(2) . . ?
C9 Fe1 C7 173.9(2) . . ?
C5 Fe1 C4 40.9(2) . . ?
C6 Fe1 C4 68.6(2) . . ?
C9 Fe1 C4 107.0(3) . . ?
C7 Fe1 C4 68.6(2) . . ?
C5 Fe1 C8 143.6(3) . . ?
C6 Fe1 C8 175.7(3) . . ?
C9 Fe1 C8 40.4(3) . . ?
C7 Fe1 C8 136.6(2) . . ?
C4 Fe1 C8 114.4(3) . . ?
C5 Fe1 C11 132.4(2) . . ?
C6 Fe1 C11 110.1(2) . . ?
C9 Fe1 C11 68.0(3) . . ?
C7 Fe1 C11 116.9(3) . . ?
C4 Fe1 C11 170.7(3) . . ?
C8 Fe1 C11 67.4(3) . . ?
C5 Fe1 C3 68.3(2) . . ?
C6 Fe1 C3 68.2(2) . . ?
C9 Fe1 C3 133.4(2) . . ?
C7 Fe1 C3 40.5(2) . . ?
C4 Fe1 C3 40.7(2) . . ?
C8 Fe1 C3 111.8(2) . . ?
C11 Fe1 C3 148.2(3) . . ?
C5 Fe1 C10 106.7(3) . . ?
C6 Fe1 C10 113.1(2) . . ?
C9 Fe1 C10 40.4(3) . . ?
C7 Fe1 C10 145.7(2) . . ?
C4 Fe1 C10 130.9(3) . . ?
C8 Fe1 C10 67.5(2) . . ?
C11 Fe1 C10 40.4(3) . . ?
C3 Fe1 C10 171.2(3) . . ?
C5 Fe1 C12 172.5(2) . . ?
C6 Fe1 C12 135.9(3) . . ?
C9 Fe1 C12 67.9(3) . . ?
C7 Fe1 C12 113.1(3) . . ?
C4 Fe1 C12 146.6(2) . . ?
C8 Fe1 C12 40.0(3) . . ?
C11 Fe1 C12 40.2(2) . . ?
C3 Fe1 C12 117.9(2) . . ?
C10 Fe1 C12 67.7(3) . . ?
C28 Fe2 C22 126.7(4) . . ?
C28 Fe2 C23 108.3(5) . . ?
C22 Fe2 C23 40.9(2) . . ?
C28 Fe2 C27 40.9(3) . . ?
C22 Fe2 C27 109.3(5) . . ?
C23 Fe2 C27 122.2(5) . . ?
C28 Fe2 C29 40.9(2) . . ?
C22 Fe2 C29 163.3(4) . . ?
C23 Fe2 C29 125.1(4) . . ?
C27 Fe2 C29 68.5(3) . . ?
C28 Fe2 C21 164.0(4) . . ?
C22 Fe2 C21 40.8(2) . . ?
C23 Fe2 C21 68.5(3) . . ?
C27 Fe2 C21 126.4(4) . . ?
C29 Fe2 C21 153.9(4) . . ?
C28 Fe2 C24 120.4(5) . . ?
C22 Fe2 C24 68.5(3) . . ?
C23 Fe2 C24 40.6(2) . . ?
C27 Fe2 C24 156.5(5) . . ?
C29 Fe2 C24 106.6(4) . . ?
C21 Fe2 C24 68.2(3) . . ?
C28 Fe2 C25 154.5(4) . . ?
C22 Fe2 C25 68.4(3) . . ?
C23 Fe2 C25 68.3(3) . . ?
C27 Fe2 C25 162.4(4) . . ?
C29 Fe2 C25 118.9(4) . . ?
C21 Fe2 C25 40.5(2) . . ?
C24 Fe2 C25 40.4(2) . . ?
C28 Fe2 C26 68.4(3) . . ?
C22 Fe2 C26 121.8(5) . . ?
C23 Fe2 C26 157.2(5) . . ?
C27 Fe2 C26 40.5(2) . . ?
C29 Fe2 C26 68.1(3) . . ?
C21 Fe2 C26 108.1(4) . . ?
C24 Fe2 C26 161.0(5) . . ?
C25 Fe2 C26 124.7(4) . . ?
C28 Fe2 C30 68.3(3) . . ?
C22 Fe2 C30 155.5(4) . . ?
C23 Fe2 C30 161.5(4) . . ?
C27 Fe2 C30 68.1(3) . . ?
C29 Fe2 C30 40.47(18) . . ?
C21 Fe2 C30 119.8(4) . . ?
C24 Fe2 C30 124.0(4) . . ?
C25 Fe2 C30 106.4(4) . . ?
C26 Fe2 C30 40.3(2) . . ?
C1 Ru1 C57 93.8(2) . . ?
C1 Ru1 C61 103.0(2) . . ?
C57 Ru1 C61 36.3(2) . . ?
C1 Ru1 C58 119.3(2) . . ?
C57 Ru1 C58 36.7(2) . . ?
C61 Ru1 C58 60.6(2) . . ?
C1 Ru1 C59 154.0(2) . . ?
C57 Ru1 C59 60.8(2) . . ?
C61 Ru1 C59 60.3(2) . . ?
C58 Ru1 C59 36.3(3) . . ?
C1 Ru1 C60 137.4(2) . . ?
C57 Ru1 C60 60.5(2) . . ?
C61 Ru1 C60 36.2(2) . . ?
C58 Ru1 C60 60.3(3) . . ?
C59 Ru1 C60 35.9(2) . . ?
C1 Ru1 P2 85.22(16) . . ?
C57 Ru1 P2 150.04(17) . . ?
C61 Ru1 P2 114.81(16) . . ?
C58 Ru1 P2 155.3(2) . . ?
C59 Ru1 P2 119.17(19) . . ?
C60 Ru1 P2 100.93(17) . . ?
C1 Ru1 P1 94.25(16) . . ?
C57 Ru1 P1 126.59(17) . . ?
C61 Ru1 P1 155.68(15) . . ?
C58 Ru1 P1 96.06(17) . . ?
C59 Ru1 P1 97.23(16) . . ?
C60 Ru1 P1 128.25(15) . . ?
P2 Ru1 P1 83.28(5) . . ?
C78 B1 C86 104.3(4) . . ?
C78 B1 C70 112.4(4) . . ?
C86 B1 C70 111.2(4) . . ?
C78 B1 C62 112.1(4) . . ?
C86 B1 C62 112.2(4) . . ?
C70 B1 C62 104.8(4) . . ?
C20' C19' C16 175.4(17) . . ?
C19' C20' C21' 173(2) . . ?
C20' C21' C25' 124.8(10) . . ?
C20' C21' C22' 127.1(10) . . ?
C25' C21' C22' 108.0 . . ?
C20' C21' Fe2' 126.6(12) . . ?
C25' C21' Fe2' 70.1(5) . . ?
C22' C21' Fe2' 71.2(5) . . ?
C23' C22' C21' 108.0 . . ?
C23' C22' Fe2' 71.5(5) . . ?
C21' C22' Fe2' 68.3(5) . . ?
C23' C22' H601 126.0 . . ?
C21' C22' H601 126.0 . . ?
Fe2' C22' H601 125.8 . . ?
C22' C23' C24' 108.0 . . ?
C22' C23' Fe2' 68.8(5) . . ?
C24' C23' Fe2' 69.6(5) . . ?
C22' C23' H602 126.0 . . ?
C24' C23' H602 126.0 . . ?
Fe2' C23' H602 127.1 . . ?
C23' C24' C25' 108.0 . . ?
C23' C24' Fe2' 70.8(5) . . ?
C25' C24' Fe2' 68.2(5) . . ?
C23' C24' H603 126.0 . . ?
C25' C24' H603 126.0 . . ?
Fe2' C24' H603 126.5 . . ?
C21' C25' C24' 108.0 . . ?
C21' C25' Fe2' 69.2(5) . . ?
C24' C25' Fe2' 71.7(5) . . ?
C21' C25' H604 126.0 . . ?
C24' C25' H604 126.0 . . ?
Fe2' C25' H604 124.7 . . ?
C27' C26' C30' 108.0 . . ?
C27' C26' Fe2' 70.0(7) . . ?
C30' C26' Fe2' 68.8(7) . . ?
C27' C26' H700 126.0 . . ?
C30' C26' H700 126.0 . . ?
Fe2' C26' H700 126.8 . . ?
C29' C30' C26' 108.0 . . ?
C29' C30' Fe2' 69.2(7) . . ?
C26' C30' Fe2' 70.4(7) . . ?
C29' C30' H701 126.0 . . ?
C26' C30' H701 126.0 . . ?
Fe2' C30' H701 126.0 . . ?
C30' C29' C28' 108.0 . . ?
C30' C29' Fe2' 69.8(7) . . ?
C28' C29' Fe2' 70.1(7) . . ?
C30' C29' H702 126.0 . . ?
C28' C29' H702 126.0 . . ?
Fe2' C29' H702 125.7 . . ?
C27' C28' C29' 108.0 . . ?
C27' C28' Fe2' 70.4(7) . . ?
C29' C28' Fe2' 68.9(7) . . ?
C27' C28' H703 126.0 . . ?
C29' C28' H703 126.0 . . ?
Fe2' C28' H703 126.3 . . ?
C26' C27' C28' 108.0 . . ?
C26' C27' Fe2' 69.6(7) . . ?
C28' C27' Fe2' 69.0(7) . . ?
C26' C27' H704 126.0 . . ?
C28' C27' H704 126.0 . . ?
Fe2' C27' H704 127.0 . . ?
C29' Fe2' C30' 41.0(3) . . ?
C29' Fe2' C21' 153.6(7) . . ?
C30' Fe2' C21' 118.5(6) . . ?
C29' Fe2' C28' 41.0(3) . . ?
C30' Fe2' C28' 68.8(4) . . ?
C21' Fe2' C28' 163.6(7) . . ?
C29' Fe2' C25' 118.6(6) . . ?
C30' Fe2' C25' 105.0(6) . . ?
C21' Fe2' C25' 40.7(2) . . ?
C28' Fe2' C25' 155.1(7) . . ?
C29' Fe2' C26' 68.7(4) . . ?
C30' Fe2' C26' 40.7(3) . . ?
C21' Fe2' C26' 106.8(6) . . ?
C28' Fe2' C26' 68.4(4) . . ?
C25' Fe2' C26' 123.5(7) . . ?
C29' Fe2' C27' 68.6(4) . . ?
C30' Fe2' C27' 68.4(4) . . ?
C21' Fe2' C27' 125.8(7) . . ?
C28' Fe2' C27' 40.6(3) . . ?
C25' Fe2' C27' 161.5(7) . . ?
C26' Fe2' C27' 40.5(3) . . ?
C29' Fe2' C22' 163.7(7) . . ?
C30' Fe2' C22' 155.0(7) . . ?
C21' Fe2' C22' 40.5(2) . . ?
C28' Fe2' C22' 127.7(6) . . ?
C25' Fe2' C22' 67.8(3) . . ?
C26' Fe2' C22' 121.8(6) . . ?
C27' Fe2' C22' 110.3(6) . . ?
C29' Fe2' C24' 107.5(6) . . ?
C30' Fe2' C24' 123.9(6) . . ?
C21' Fe2' C24' 67.7(3) . . ?
C28' Fe2' C24' 122.1(7) . . ?
C25' Fe2' C24' 40.1(2) . . ?
C26' Fe2' C24' 160.5(7) . . ?
C27' Fe2' C24' 157.7(7) . . ?
C22' Fe2' C24' 67.0(3) . . ?
C29' Fe2' C23' 126.4(7) . . ?
C30' Fe2' C23' 161.5(7) . . ?
C21' Fe2' C23' 67.4(3) . . ?
C28' Fe2' C23' 110.8(6) . . ?
C25' Fe2' C23' 67.1(3) . . ?
C26' Fe2' C23' 157.6(7) . . ?
C27' Fe2' C23' 124.1(6) . . ?
C22' Fe2' C23' 39.7(2) . . ?
C24' Fe2' C23' 39.5(2) . . ?
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
C1 C2 1.314(7) . ?
C1 Ru1 1.857(5) . ?
C2 C3 1.486(7) . ?
C2 C13 1.505(8) . ?
C3 C7 1.421(8) . ?
C3 C4 1.431(8) . ?
C3 Fe1 2.058(5) . ?
C4 C5 1.429(8) . ?
C4 Fe1 2.054(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(9) . ?
C5 Fe1 2.040(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.425(9) . ?
C6 Fe1 2.042(6) . ?
C6 H6 0.9300 . ?
C7 Fe1 2.050(5) . ?
C7 H7 0.9300 . ?
C8 C12 1.408(9) . ?
C8 C9 1.416(10) . ?
C8 Fe1 2.055(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(9) . ?
C9 Fe1 2.044(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.420(10) . ?
C10 Fe1 2.058(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(9) . ?
C11 Fe1 2.056(6) . ?
C11 H11 0.9300 . ?
C12 Fe1 2.062(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(8) . ?
C13 C18 1.396(8) . ?
C14 C15 1.378(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(10) . ?
C16 C19' 1.404(18) . ?
C16 C19 1.56(2) . ?
C17 C18 1.381(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.08(2) . ?
C20 C21 1.527(19) . ?
C21 C22 1.4200 . ?
C21 C25 1.4200 . ?
C21 Fe2 2.044(11) . ?
C25 C24 1.4200 . ?
C25 Fe2 2.058(11) . ?
C25 H501 0.9300 . ?
C24 C23 1.4200 . ?
C24 Fe2 2.053(12) . ?
C24 H502 0.9300 . ?
C23 C22 1.4200 . ?
C23 Fe2 2.036(12) . ?
C23 H503 0.9300 . ?
C22 Fe2 2.031(12) . ?
C22 H504 0.9300 . ?
C26 C30 1.4200 . ?
C26 C27 1.4200 . ?
C26 Fe2 2.063(12) . ?
C26 H800 0.9300 . ?
C30 C29 1.4200 . ?
C30 Fe2 2.064(10) . ?
C30 H801 0.9300 . ?
C29 C28 1.4200 . ?
C29 Fe2 2.041(10) . ?
C29 H802 0.9300 . ?
C28 C27 1.4200 . ?
C28 Fe2 2.027(13) . ?
C28 H803 0.9300 . ?
C27 Fe2 2.040(14) . ?
C27 H804 0.9300 . ?
C31 C32 1.391(8) . ?
C31 C36 1.403(8) . ?
C31 P1 1.816(6) . ?
C32 C33 1.399(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.381(7) . ?
C37 C42 1.385(8) . ?
C37 P1 1.830(5) . ?
C38 C39 1.406(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.408(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.521(7) . ?
C43 P1 1.837(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 P2 1.828(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C50 1.391(10) . ?
C45 C46 1.393(9) . ?
C45 P2 1.813(6) . ?
C46 C47 1.377(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.343(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.388(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.392(8) . ?
C51 C52 1.402(8) . ?
C51 P2 1.834(6) . ?
C52 C53 1.372(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.378(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.408(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.378(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C61 1.397(9) . ?
C57 C58 1.411(9) . ?
C57 Ru1 2.233(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.414(10) . ?
C58 Ru1 2.253(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.409(9) . ?
C59 Ru1 2.285(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.408(9) . ?
C60 Ru1 2.286(6) . ?
C60 H60 0.9300 . ?
C61 Ru1 2.248(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.382(7) . ?
C62 C67 1.393(8) . ?
C62 B1 1.647(8) . ?
C63 C64 1.389(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(8) . ?
C64 C68 1.496(8) . ?
C65 C66 1.389(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.400(8) . ?
C66 C69 1.485(9) . ?
C67 H67 0.9300 . ?
C68 F3 1.333(6) . ?
C68 F1 1.341(7) . ?
C68 F2 1.346(7) . ?
C69 F6 1.256(9) . ?
C69 F4 1.307(7) . ?
C69 F5 1.390(10) . ?
C70 C71 1.395(8) . ?
C70 C75 1.405(7) . ?
C70 B1 1.636(8) . ?
C71 C72 1.393(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.383(8) . ?
C72 C76 1.496(9) . ?
C73 C74 1.378(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.380(8) . ?
C74 C77 1.513(8) . ?
C75 H75 0.9300 . ?
C76 F9 1.325(8) . ?
C76 F7 1.329(10) . ?
C76 F8 1.333(8) . ?
C77 F12 1.295(8) . ?
C77 F11 1.308(9) . ?
C77 F10 1.348(10) . ?
C78 C79 1.394(7) . ?
C78 C83 1.396(8) . ?
C78 B1 1.629(9) . ?
C79 C80 1.395(8) . ?
C79 H79 0.9300 . ?
C80 C81 1.378(8) . ?
C80 C84 1.512(8) . ?
C81 C82 1.390(8) . ?
C81 H81 0.9300 . ?
C82 C83 1.386(8) . ?
C82 C85 1.493(8) . ?
C83 H83 0.9300 . ?
C84 F15 1.329(8) . ?
C84 F14 1.342(7) . ?
C84 F13 1.345(7) . ?
C85 F17 1.332(7) . ?
C85 F16 1.333(7) . ?
C85 F18 1.351(8) . ?
C86 C91 1.398(7) . ?
C86 C87 1.411(7) . ?
C86 B1 1.632(7) . ?
C87 C88 1.381(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.379(8) . ?
C88 C92 1.506(7) . ?
C89 C90 1.387(7) . ?
C89 H89 0.9300 . ?
C90 C91 1.396(7) . ?
C90 C93 1.494(7) . ?
C91 H91 0.9300 . ?
C92 F19 1.326(7) . ?
C92 F21 1.341(7) . ?
C92 F20 1.350(7) . ?
C93 F24 1.319(6) . ?
C93 F23 1.349(7) . ?
C93 F22 1.352(6) . ?
P1 Ru1 2.3128(13) . ?
P2 Ru1 2.2973(13) . ?
C19' C20' 1.19(2) . ?
C20' C21' 1.417(19) . ?
C21' C25' 1.4200 . ?
C21' C22' 1.4200 . ?
C21' Fe2' 2.033(13) . ?
C22' C23' 1.4200 . ?
C22' Fe2' 2.072(13) . ?
C22' H601 0.9300 . ?
C23' C24' 1.4200 . ?
C23' Fe2' 2.108(14) . ?
C23' H602 0.9300 . ?
C24' C25' 1.4200 . ?
C24' Fe2' 2.092(14) . ?
C24' H603 0.9300 . ?
C25' Fe2' 2.046(13) . ?
C25' H604 0.9300 . ?
C26' C27' 1.4200 . ?
C26' C30' 1.4200 . ?
C26' Fe2' 2.051(19) . ?
C26' H700 0.9300 . ?
C30' C29' 1.4200 . ?
C30' Fe2' 2.030(18) . ?
C30' H701 0.9300 . ?
C29' C28' 1.4200 . ?
C29' Fe2' 2.022(18) . ?
C29' H702 0.9300 . ?
C28' C27' 1.4200 . ?
C28' Fe2' 2.038(18) . ?
C28' H703 0.9300 . ?
C27' Fe2' 2.056(19) . ?
C27' H704 0.9300 . ?
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
C1 C2 C3 C7 -148.5(5) . . . . ?
C13 C2 C3 C7 28.3(7) . . . . ?
C1 C2 C3 C4 28.1(8) . . . . ?
C13 C2 C3 C4 -155.1(5) . . . . ?
C1 C2 C3 Fe1 120.6(5) . . . . ?
C13 C2 C3 Fe1 -62.6(6) . . . . ?
C7 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 C5 -176.5(5) . . . . ?
Fe1 C3 C4 C5 59.2(4) . . . . ?
C7 C3 C4 Fe1 -58.7(4) . . . . ?
C2 C3 C4 Fe1 124.3(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
Fe1 C4 C5 C6 59.4(4) . . . . ?
C3 C4 C5 Fe1 -59.7(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
Fe1 C5 C6 C7 59.5(4) . . . . ?
C4 C5 C6 Fe1 -59.6(4) . . . . ?
C4 C3 C7 C6 -0.5(6) . . . . ?
C2 C3 C7 C6 176.6(5) . . . . ?
Fe1 C3 C7 C6 -59.3(4) . . . . ?
C4 C3 C7 Fe1 58.7(4) . . . . ?
C2 C3 C7 Fe1 -124.2(5) . . . . ?
C5 C6 C7 C3 0.4(6) . . . . ?
Fe1 C6 C7 C3 59.7(4) . . . . ?
C5 C6 C7 Fe1 -59.4(4) . . . . ?
C12 C8 C9 C10 -1.2(7) . . . . ?
Fe1 C8 C9 C10 -60.7(4) . . . . ?
C12 C8 C9 Fe1 59.5(4) . . . . ?
C8 C9 C10 C11 1.4(7) . . . . ?
Fe1 C9 C10 C11 -59.2(4) . . . . ?
C8 C9 C10 Fe1 60.6(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
Fe1 C10 C11 C12 -60.1(4) . . . . ?
C9 C10 C11 Fe1 58.9(4) . . . . ?
C9 C8 C12 C11 0.5(7) . . . . ?
Fe1 C8 C12 C11 59.5(4) . . . . ?
C9 C8 C12 Fe1 -59.0(4) . . . . ?
C10 C11 C12 C8 0.4(7) . . . . ?
Fe1 C11 C12 C8 -59.5(4) . . . . ?
C10 C11 C12 Fe1 59.9(4) . . . . ?
C1 C2 C13 C14 -99.8(6) . . . . ?
C3 C2 C13 C14 83.2(6) . . . . ?
C1 C2 C13 C18 84.9(7) . . . . ?
C3 C2 C13 C18 -92.0(6) . . . . ?
C18 C13 C14 C15 1.1(8) . . . . ?
C2 C13 C14 C15 -174.3(5) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C14 C15 C16 C19' -168.6(10) . . . . ?
C14 C15 C16 C19 173.8(8) . . . . ?
C15 C16 C17 C18 2.0(9) . . . . ?
C19' C16 C17 C18 171.4(9) . . . . ?
C19 C16 C17 C18 -172.9(9) . . . . ?
C16 C17 C18 C13 -0.7(9) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
C2 C13 C18 C17 174.6(5) . . . . ?
C22 C21 C25 C24 0.0 . . . . ?
C20 C21 C25 C24 -179.8(14) . . . . ?
Fe2 C21 C25 C24 -59.0(5) . . . . ?
C22 C21 C25 Fe2 59.0(5) . . . . ?
C20 C21 C25 Fe2 -120.8(12) . . . . ?
C21 C25 C24 C23 0.0 . . . . ?
Fe2 C25 C24 C23 -58.8(4) . . . . ?
C21 C25 C24 Fe2 58.8(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
Fe2 C24 C23 C22 -59.3(4) . . . . ?
C25 C24 C23 Fe2 59.3(4) . . . . ?
C25 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C23 179.8(15) . . . . ?
Fe2 C21 C22 C23 59.7(5) . . . . ?
C25 C21 C22 Fe2 -59.7(5) . . . . ?
C20 C21 C22 Fe2 120.1(13) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
Fe2 C23 C22 C21 -60.0(4) . . . . ?
C24 C23 C22 Fe2 60.0(4) . . . . ?
C27 C26 C30 C29 0.0 . . . . ?
Fe2 C26 C30 C29 58.5(5) . . . . ?
C27 C26 C30 Fe2 -58.5(5) . . . . ?
C26 C30 C29 C28 0.0 . . . . ?
Fe2 C30 C29 C28 59.1(5) . . . . ?
C26 C30 C29 Fe2 -59.1(5) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
Fe2 C29 C28 C27 60.1(4) . . . . ?
C30 C29 C28 Fe2 -60.1(4) . . . . ?
C30 C26 C27 C28 0.0 . . . . ?
Fe2 C26 C27 C28 -59.2(4) . . . . ?
C30 C26 C27 Fe2 59.2(4) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
Fe2 C28 C27 C26 60.1(4) . . . . ?
C29 C28 C27 Fe2 -60.1(4) . . . . ?
C36 C31 C32 C33 -0.7(8) . . . . ?
P1 C31 C32 C33 175.8(4) . . . . ?
C31 C32 C33 C34 2.9(8) . . . . ?
C32 C33 C34 C35 -3.5(9) . . . . ?
C33 C34 C35 C36 1.8(9) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
C32 C31 C36 C35 -1.1(8) . . . . ?
P1 C31 C36 C35 -177.4(4) . . . . ?
C42 C37 C38 C39 -0.5(8) . . . . ?
P1 C37 C38 C39 177.9(4) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C38 C39 C40 C41 0.9(9) . . . . ?
C39 C40 C41 C42 -1.9(9) . . . . ?
C38 C37 C42 C41 -0.5(8) . . . . ?
P1 C37 C42 C41 -179.0(4) . . . . ?
C40 C41 C42 C37 1.7(9) . . . . ?
P1 C43 C44 P2 -48.8(4) . . . . ?
C50 C45 C46 C47 0.8(10) . . . . ?
P2 C45 C46 C47 177.3(5) . . . . ?
C45 C46 C47 C48 -1.4(11) . . . . ?
C46 C47 C48 C49 1.1(12) . . . . ?
C47 C48 C49 C50 -0.2(13) . . . . ?
C48 C49 C50 C45 -0.4(12) . . . . ?
C46 C45 C50 C49 0.1(10) . . . . ?
P2 C45 C50 C49 -176.6(6) . . . . ?
C56 C51 C52 C53 -0.7(8) . . . . ?
P2 C51 C52 C53 175.6(5) . . . . ?
C51 C52 C53 C54 1.2(9) . . . . ?
C52 C53 C54 C55 -0.5(10) . . . . ?
C53 C54 C55 C56 -0.5(9) . . . . ?
C54 C55 C56 C51 1.0(9) . . . . ?
C52 C51 C56 C55 -0.3(8) . . . . ?
P2 C51 C56 C55 -176.6(4) . . . . ?
C61 C57 C58 C59 0.1(6) . . . . ?
Ru1 C57 C58 C59 -64.1(4) . . . . ?
C61 C57 C58 Ru1 64.2(4) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
Ru1 C58 C59 C60 -62.9(4) . . . . ?
C57 C58 C59 Ru1 62.7(4) . . . . ?
C58 C59 C60 C61 0.3(6) . . . . ?
Ru1 C59 C60 C61 -61.7(4) . . . . ?
C58 C59 C60 Ru1 62.0(4) . . . . ?
C58 C57 C61 C60 0.1(6) . . . . ?
Ru1 C57 C61 C60 64.4(4) . . . . ?
C58 C57 C61 Ru1 -64.2(4) . . . . ?
C59 C60 C61 C57 -0.3(6) . . . . ?
Ru1 C60 C61 C57 -63.0(4) . . . . ?
C59 C60 C61 Ru1 62.7(4) . . . . ?
C67 C62 C63 C64 0.5(7) . . . . ?
B1 C62 C63 C64 175.4(5) . . . . ?
C62 C63 C64 C65 1.6(8) . . . . ?
C62 C63 C64 C68 -179.5(5) . . . . ?
C63 C64 C65 C66 -2.9(8) . . . . ?
C68 C64 C65 C66 178.2(5) . . . . ?
C64 C65 C66 C67 2.2(8) . . . . ?
C64 C65 C66 C69 178.8(6) . . . . ?
C63 C62 C67 C66 -1.3(7) . . . . ?
B1 C62 C67 C66 -176.4(5) . . . . ?
C65 C66 C67 C62 -0.1(8) . . . . ?
C69 C66 C67 C62 -176.8(6) . . . . ?
C65 C64 C68 F3 -17.8(7) . . . . ?
C63 C64 C68 F3 163.3(5) . . . . ?
C65 C64 C68 F1 102.9(6) . . . . ?
C63 C64 C68 F1 -76.1(6) . . . . ?
C65 C64 C68 F2 -138.6(5) . . . . ?
C63 C64 C68 F2 42.4(7) . . . . ?
C65 C66 C69 F6 -74.1(9) . . . . ?
C67 C66 C69 F6 102.6(8) . . . . ?
C65 C66 C69 F4 155.4(6) . . . . ?
C67 C66 C69 F4 -28.0(9) . . . . ?
C65 C66 C69 F5 44.1(8) . . . . ?
C67 C66 C69 F5 -139.3(6) . . . . ?
C75 C70 C71 C72 1.0(8) . . . . ?
B1 C70 C71 C72 177.1(5) . . . . ?
C70 C71 C72 C73 -1.3(9) . . . . ?
C70 C71 C72 C76 -178.1(6) . . . . ?
C71 C72 C73 C74 0.1(9) . . . . ?
C76 C72 C73 C74 176.8(6) . . . . ?
C72 C73 C74 C75 1.4(9) . . . . ?
C72 C73 C74 C77 175.6(6) . . . . ?
C73 C74 C75 C70 -1.7(9) . . . . ?
C77 C74 C75 C70 -175.9(6) . . . . ?
C71 C70 C75 C74 0.5(8) . . . . ?
B1 C70 C75 C74 -175.7(5) . . . . ?
C73 C72 C76 F9 147.5(6) . . . . ?
C71 C72 C76 F9 -35.7(9) . . . . ?
C73 C72 C76 F7 -92.7(8) . . . . ?
C71 C72 C76 F7 84.1(7) . . . . ?
C73 C72 C76 F8 26.8(10) . . . . ?
C71 C72 C76 F8 -156.4(6) . . . . ?
C73 C74 C77 F12 160.0(7) . . . . ?
C75 C74 C77 F12 -25.7(11) . . . . ?
C73 C74 C77 F11 35.4(10) . . . . ?
C75 C74 C77 F11 -150.3(6) . . . . ?
C73 C74 C77 F10 -82.2(8) . . . . ?
C75 C74 C77 F10 92.1(8) . . . . ?
C83 C78 C79 C80 -0.6(7) . . . . ?
B1 C78 C79 C80 -174.9(5) . . . . ?
C78 C79 C80 C81 -1.1(8) . . . . ?
C78 C79 C80 C84 177.1(5) . . . . ?
C79 C80 C81 C82 2.4(8) . . . . ?
C84 C80 C81 C82 -175.9(5) . . . . ?
C80 C81 C82 C83 -2.0(7) . . . . ?
C80 C81 C82 C85 178.0(5) . . . . ?
C81 C82 C83 C78 0.3(8) . . . . ?
C85 C82 C83 C78 -179.7(5) . . . . ?
C79 C78 C83 C82 1.0(7) . . . . ?
B1 C78 C83 C82 175.6(5) . . . . ?
C81 C80 C84 F15 -19.8(7) . . . . ?
C79 C80 C84 F15 161.8(5) . . . . ?
C81 C80 C84 F14 101.1(6) . . . . ?
C79 C80 C84 F14 -77.2(7) . . . . ?
C81 C80 C84 F13 -140.3(5) . . . . ?
C79 C80 C84 F13 41.4(7) . . . . ?
C83 C82 C85 F17 -48.6(8) . . . . ?
C81 C82 C85 F17 131.4(6) . . . . ?
C83 C82 C85 F16 -170.1(5) . . . . ?
C81 C82 C85 F16 9.9(8) . . . . ?
C83 C82 C85 F18 70.7(7) . . . . ?
C81 C82 C85 F18 -109.3(6) . . . . ?
C91 C86 C87 C88 0.9(8) . . . . ?
B1 C86 C87 C88 175.6(5) . . . . ?
C86 C87 C88 C89 0.5(9) . . . . ?
C86 C87 C88 C92 178.6(5) . . . . ?
C87 C88 C89 C90 -1.4(8) . . . . ?
C92 C88 C89 C90 -179.5(5) . . . . ?
C88 C89 C90 C91 0.9(8) . . . . ?
C88 C89 C90 C93 -177.6(5) . . . . ?
C89 C90 C91 C86 0.5(8) . . . . ?
C93 C90 C91 C86 179.1(5) . . . . ?
C87 C86 C91 C90 -1.4(8) . . . . ?
B1 C86 C91 C90 -175.8(5) . . . . ?
C89 C88 C92 F19 91.6(6) . . . . ?
C87 C88 C92 F19 -86.5(6) . . . . ?
C89 C88 C92 F21 -146.6(6) . . . . ?
C87 C88 C92 F21 35.3(8) . . . . ?
C89 C88 C92 F20 -28.9(7) . . . . ?
C87 C88 C92 F20 153.0(5) . . . . ?
C89 C90 C93 F24 -129.2(5) . . . . ?
C91 C90 C93 F24 52.3(7) . . . . ?
C89 C90 C93 F23 110.8(5) . . . . ?
C91 C90 C93 F23 -67.8(6) . . . . ?
C89 C90 C93 F22 -7.1(7) . . . . ?
C91 C90 C93 F22 174.3(5) . . . . ?
C32 C31 P1 C37 -95.6(4) . . . . ?
C36 C31 P1 C37 80.7(5) . . . . ?
C32 C31 P1 C43 154.4(4) . . . . ?
C36 C31 P1 C43 -29.3(5) . . . . ?
C32 C31 P1 Ru1 31.9(5) . . . . ?
C36 C31 P1 Ru1 -151.8(4) . . . . ?
C38 C37 P1 C31 31.7(5) . . . . ?
C42 C37 P1 C31 -149.8(4) . . . . ?
C38 C37 P1 C43 143.3(4) . . . . ?
C42 C37 P1 C43 -38.3(5) . . . . ?
C38 C37 P1 Ru1 -95.3(4) . . . . ?
C42 C37 P1 Ru1 83.2(4) . . . . ?
C44 C43 P1 C31 -97.9(4) . . . . ?
C44 C43 P1 C37 153.8(4) . . . . ?
C44 C43 P1 Ru1 28.1(4) . . . . ?
C50 C45 P2 C44 170.1(5) . . . . ?
C46 C45 P2 C44 -6.4(6) . . . . ?
C50 C45 P2 C51 63.4(5) . . . . ?
C46 C45 P2 C51 -113.0(5) . . . . ?
C50 C45 P2 Ru1 -70.6(6) . . . . ?
C46 C45 P2 Ru1 113.0(5) . . . . ?
C43 C44 P2 C45 176.7(4) . . . . ?
C43 C44 P2 C51 -77.3(4) . . . . ?
C43 C44 P2 Ru1 49.0(4) . . . . ?
C56 C51 P2 C45 -148.6(5) . . . . ?
C52 C51 P2 C45 35.1(5) . . . . ?
C56 C51 P2 C44 103.3(5) . . . . ?
C52 C51 P2 C44 -73.0(5) . . . . ?
C56 C51 P2 Ru1 -14.5(5) . . . . ?
C52 C51 P2 Ru1 169.2(4) . . . . ?
C79 C78 B1 C86 100.3(5) . . . . ?
C83 C78 B1 C86 -73.8(5) . . . . ?
C79 C78 B1 C70 -20.2(7) . . . . ?
C83 C78 B1 C70 165.6(4) . . . . ?
C79 C78 B1 C62 -138.0(5) . . . . ?
C83 C78 B1 C62 47.9(6) . . . . ?
C91 C86 B1 C78 107.0(6) . . . . ?
C87 C86 B1 C78 -67.2(6) . . . . ?
C91 C86 B1 C70 -131.6(5) . . . . ?
C87 C86 B1 C70 54.2(7) . . . . ?
C91 C86 B1 C62 -14.5(8) . . . . ?
C87 C86 B1 C62 171.3(5) . . . . ?
C71 C70 B1 C78 133.2(5) . . . . ?
C75 C70 B1 C78 -50.9(6) . . . . ?
C71 C70 B1 C86 16.7(7) . . . . ?
C75 C70 B1 C86 -167.4(5) . . . . ?
C71 C70 B1 C62 -104.8(5) . . . . ?
C75 C70 B1 C62 71.1(6) . . . . ?
C63 C62 B1 C78 17.4(7) . . . . ?
C67 C62 B1 C78 -167.9(4) . . . . ?
C63 C62 B1 C86 134.4(5) . . . . ?
C67 C62 B1 C86 -50.9(6) . . . . ?
C63 C62 B1 C70 -104.8(6) . . . . ?
C67 C62 B1 C70 69.9(6) . . . . ?
C20' C21' C22' C23' -177.1(17) . . . . ?
C25' C21' C22' C23' 0.0 . . . . ?
Fe2' C21' C22' C23' 60.8(5) . . . . ?
C20' C21' C22' Fe2' 122.2(15) . . . . ?
C25' C21' C22' Fe2' -60.8(5) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
Fe2' C22' C23' C24' 58.8(5) . . . . ?
C21' C22' C23' Fe2' -58.8(5) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
Fe2' C23' C24' C25' 58.2(5) . . . . ?
C22' C23' C24' Fe2' -58.2(5) . . . . ?
C20' C21' C25' C24' 177.2(17) . . . . ?
C22' C21' C25' C24' 0.0 . . . . ?
Fe2' C21' C25' C24' -61.5(5) . . . . ?
C20' C21' C25' Fe2' -121.3(15) . . . . ?
C22' C21' C25' Fe2' 61.5(5) . . . . ?
C23' C24' C25' C21' 0.0 . . . . ?
Fe2' C24' C25' C21' 59.9(5) . . . . ?
C23' C24' C25' Fe2' -59.9(5) . . . . ?
C27' C26' C30' C29' 0.0 . . . . ?
Fe2' C26' C30' C29' 59.2(7) . . . . ?
C27' C26' C30' Fe2' -59.2(7) . . . . ?
C26' C30' C29' C28' 0.0 . . . . ?
Fe2' C30' C29' C28' 60.0(7) . . . . ?
C26' C30' C29' Fe2' -60.0(7) . . . . ?
C30' C29' C28' C27' 0.0 . . . . ?
Fe2' C29' C28' C27' 59.8(7) . . . . ?
C30' C29' C28' Fe2' -59.8(7) . . . . ?
C30' C26' C27' C28' 0.0 . . . . ?
Fe2' C26' C27' C28' -58.5(7) . . . . ?
C30' C26' C27' Fe2' 58.5(7) . . . . ?
C29' C28' C27' C26' 0.0 . . . . ?
Fe2' C28' C27' C26' 58.8(7) . . . . ?
C29' C28' C27' Fe2' -58.8(7) . . . . ?
