#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:09:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128069.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_7128069
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         'C44 H43 Fe O P2 Ru, C32 H12 B F24'
_chemical_formula_sum            'C76 H55 B F24 Fe O P2 Ru'
_chemical_formula_weight         1669.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                103.1660(10)
_cell_angle_beta                 114.2720(10)
_cell_angle_gamma                109.2100(10)
_cell_formula_units_Z            2
_cell_length_a                   15.69410(10)
_cell_length_b                   16.96710(10)
_cell_length_c                   17.09570(10)
_cell_measurement_reflns_used    60863
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.5080
_cell_measurement_theta_min      3.0310
_cell_volume                     3553.32(8)
_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(5)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Oxford/Rigaky Synergy'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            128062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.587
_diffrn_reflns_theta_min         3.042
_exptl_absorpt_coefficient_mu    4.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66068
_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
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         14115
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+2.0874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12734
_reflns_number_total             14115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MK-V-163
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_original_cell_volume        3553.31(5)
_cod_database_code               7128069
_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 0.704
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_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'
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 0.23980(16) 0.05855(13) 1.36328(15) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.23762(17) 0.00470(14) 1.42270(15) 0.0236(4) Uani 1 1 d . . . . .
H2A H 0.165743 -0.026234 1.409085 0.028 Uiso 1 1 calc R U . . .
H2B H 0.256886 -0.042171 1.404824 0.028 Uiso 1 1 calc R U . . .
C3 C 0.09597(18) 0.07584(16) 1.37605(16) 0.0294(5) Uani 1 1 d . . . . .
H3A H 0.059385 0.110888 1.361114 0.044 Uiso 1 1 calc R U . . .
H3B H 0.045988 0.011352 1.341151 0.044 Uiso 1 1 calc R U . . .
H3C H 0.129717 0.091326 1.442626 0.044 Uiso 1 1 calc R U . . .
C4 C 0.31221(16) 0.06445(14) 1.52806(15) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.37168(19) 0.03606(17) 1.59288(17) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.368389 -0.021526 1.577822 0.038 Uiso 1 1 calc R U . . .
C6 C 0.43690(18) 0.11007(18) 1.68436(17) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.483502 0.109490 1.739461 0.040 Uiso 1 1 calc R U . . .
C7 C 0.41830(18) 0.18507(16) 1.67671(16) 0.0309(5) Uani 1 1 d . . . . .
H7 H 0.450791 0.242540 1.725917 0.037 Uiso 1 1 calc R U . . .
C8 C 0.34125(17) 0.15693(15) 1.58061(16) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.314329 0.192846 1.556161 0.032 Uiso 1 1 calc R U . . .
C9 C 0.11993(18) 0.00200(17) 1.57545(18) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.067808 -0.025447 1.511430 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1715(2) -0.04019(18) 1.62595(18) 0.0357(5) Uani 1 1 d . . . . .
H10 H 0.159183 -0.100297 1.600819 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2449(2) 0.0248(2) 1.72132(19) 0.0420(6) Uani 1 1 d . . . . .
H11 H 0.289003 0.014738 1.769725 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2396(2) 0.1077(2) 1.73032(19) 0.0419(6) Uani 1 1 d . . . . .
H12 H 0.279864 0.161678 1.785584 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1621(2) 0.09420(19) 1.6402(2) 0.0383(6) Uani 1 1 d . . . . .
H13 H 0.142521 0.137582 1.625967 0.046 Uiso 1 1 calc R U . . .
C14 C 0.44971(17) 0.04391(16) 1.40299(17) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.466634 0.056707 1.464924 0.034 Uiso 1 1 calc R U . . .
C15 C 0.49562(17) 0.10630(16) 1.37128(18) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.547911 0.167398 1.409137 0.036 Uiso 1 1 calc R U . . .
C16 C 0.44858(18) 0.06007(16) 1.27244(18) 0.0296(5) Uani 1 1 d . . . . .
H16 H 0.465080 0.084917 1.234207 0.036 Uiso 1 1 calc R U . . .
C17 C 0.37188(18) -0.03083(15) 1.24249(17) 0.0287(5) Uani 1 1 d . . . . .
H17 H 0.328022 -0.075850 1.180547 0.034 Uiso 1 1 calc R U . . .
C18 C 0.37297(17) -0.04190(15) 1.32270(17) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.331190 -0.095432 1.322822 0.032 Uiso 1 1 calc R U . . .
C19 C 0.39658(17) 0.29546(14) 1.43481(16) 0.0251(4) Uani 1 1 d . . . . .
C20 C 0.46560(19) 0.29203(15) 1.51552(16) 0.0298(5) Uani 1 1 d . . . . .
H20 H 0.479853 0.242675 1.509784 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5134(2) 0.36102(16) 1.60431(17) 0.0362(5) Uani 1 1 d . . . . .
H21 H 0.560011 0.358168 1.657691 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4920(2) 0.43404(17) 1.61367(18) 0.0389(6) Uani 1 1 d . . . . .
H22 H 0.523363 0.480198 1.673301 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4241(2) 0.4381(2) 1.5345(2) 0.0491(7) Uani 1 1 d . . . . .
H23 H 0.409714 0.487352 1.540696 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3766(2) 0.36958(18) 1.44527(19) 0.0397(6) Uani 1 1 d . . . . .
H24 H 0.331089 0.373465 1.392121 0.048 Uiso 1 1 calc R U . . .
C25 C 0.43773(17) 0.27363(14) 1.28880(16) 0.0239(4) Uani 1 1 d . . . . .
C26 C 0.54628(18) 0.32276(15) 1.35724(17) 0.0279(5) Uani 1 1 d . . . . .
H26 H 0.570191 0.321417 1.416291 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6191(2) 0.37355(16) 1.33864(19) 0.0338(5) Uani 1 1 d . . . . .
H27 H 0.691138 0.406005 1.385028 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5843(2) 0.37582(17) 1.2510(2) 0.0359(5) Uani 1 1 d . . . . .
H28 H 0.632889 0.409832 1.238341 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4776(2) 0.32761(18) 1.1826(2) 0.0387(6) Uani 1 1 d . . . . .
H29 H 0.454270 0.329119 1.123625 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4044(2) 0.27675(17) 1.20091(17) 0.0320(5) Uani 1 1 d . . . . .
H30 H 0.332541 0.244456 1.154093 0.038 Uiso 1 1 calc R U . . .
C31 C 0.21778(17) 0.20356(15) 1.23729(15) 0.0247(4) Uani 1 1 d . . . . .
H31A H 0.176476 0.201957 1.266876 0.030 Uiso 1 1 calc R U . . .
H31B H 0.231765 0.257673 1.224292 0.030 Uiso 1 1 calc R U . . .
C32 C 0.15496(18) 0.11694(15) 1.14472(16) 0.0270(4) Uani 1 1 d . . . . .
H32A H 0.179997 0.129315 1.103339 0.032 Uiso 1 1 calc R U . . .
H32B H 0.080425 0.101239 1.113215 0.032 Uiso 1 1 calc R U . . .
C33 C 0.04730(17) -0.05678(14) 1.15553(14) 0.0240(4) Uani 1 1 d . . . . .
C34 C -0.04415(18) -0.04654(16) 1.12416(16) 0.0294(5) Uani 1 1 d . . . . .
H34 H -0.046061 0.000638 1.105671 0.035 Uiso 1 1 calc R U . . .
C35 C -0.13189(19) -0.10649(19) 1.12054(19) 0.0383(6) Uani 1 1 d . . . . .
H35 H -0.192043 -0.098582 1.100532 0.046 Uiso 1 1 calc R U . . .
C36 C -0.13137(19) -0.17779(17) 1.14620(18) 0.0353(5) Uani 1 1 d . . . . .
H36 H -0.190850 -0.217802 1.143327 0.042 Uiso 1 1 calc R U . . .
C37 C -0.04143(19) -0.18948(16) 1.17637(17) 0.0333(5) Uani 1 1 d . . . . .
H37 H -0.040922 -0.237959 1.192893 0.040 Uiso 1 1 calc R U . . .
C38 C 0.04751(18) -0.12884(15) 1.18181(16) 0.0281(5) Uani 1 1 d . . . . .
H38 H 0.108012 -0.136242 1.203207 0.034 Uiso 1 1 calc R U . . .
C39 C 0.15760(17) -0.04859(15) 1.05719(15) 0.0250(4) Uani 1 1 d . . . . .
C40 C 0.23421(18) -0.00836(17) 1.03610(17) 0.0313(5) Uani 1 1 d . . . . .
H40 H 0.288269 0.051906 1.075563 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2295(2) -0.0582(2) 0.95665(19) 0.0411(6) Uani 1 1 d . . . . .
H41 H 0.280400 -0.031061 0.943043 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1498(2) -0.1481(2) 0.89730(19) 0.0441(6) Uani 1 1 d . . . . .
H42 H 0.146934 -0.181123 0.843991 0.053 Uiso 1 1 calc R U . . .
C43 C 0.0742(2) -0.18830(18) 0.91798(18) 0.0375(6) Uani 1 1 d . . . . .
H43 H 0.020570 -0.248726 0.878458 0.045 Uiso 1 1 calc R U . . .
C44 C 0.07799(18) -0.13902(16) 0.99725(16) 0.0286(5) Uani 1 1 d . . . . .
H44 H 0.026851 -0.166697 1.010460 0.034 Uiso 1 1 calc R U . . .
C45 C 0.18922(16) 0.52746(14) 0.92907(15) 0.0229(4) Uani 1 1 d . . . . .
C46 C 0.20495(16) 0.46241(14) 0.96283(15) 0.0239(4) Uani 1 1 d . . . . .
H46 H 0.212099 0.416752 0.928272 0.029 Uiso 1 1 calc R U . . .
C47 C 0.21022(17) 0.46411(15) 1.04672(16) 0.0276(5) Uani 1 1 d . . . . .
C48 C 0.1994(2) 0.53065(16) 1.09997(17) 0.0335(5) Uani 1 1 d . . . . .
H48 H 0.203561 0.532197 1.156202 0.040 Uiso 1 1 calc R U . . .
C49 C 0.1822(2) 0.59495(16) 1.06724(18) 0.0344(5) Uani 1 1 d . . . . .
C50 C 0.17758(18) 0.59331(15) 0.98412(16) 0.0281(5) Uani 1 1 d . . . . .
H50 H 0.166372 0.637545 0.964156 0.034 Uiso 1 1 calc R U . . .
C51 C 0.22695(19) 0.39324(16) 1.08056(17) 0.0335(5) Uani 1 1 d . . . . .
C52 C 0.1692(3) 0.6669(2) 1.1237(2) 0.0504(7) Uani 1 1 d . . . . .
C53 C 0.04485(17) 0.48248(14) 0.75779(15) 0.0223(4) Uani 1 1 d . . . . .
C54 C -0.02274(17) 0.38757(14) 0.71547(15) 0.0244(4) Uani 1 1 d . . . . .
H54 H 0.007064 0.348981 0.725795 0.029 Uiso 1 1 calc R U . . .
C55 C -0.13265(17) 0.34844(15) 0.65860(15) 0.0267(4) Uani 1 1 d . . . . .
C56 C -0.18082(18) 0.40288(17) 0.64146(16) 0.0309(5) Uani 1 1 d . . . . .
H56 H -0.254200 0.376989 0.602907 0.037 Uiso 1 1 calc R U . . .
C57 C -0.11586(18) 0.49765(16) 0.68379(15) 0.0275(5) Uani 1 1 d . . . . .
C58 C -0.00625(17) 0.53614(14) 0.74085(15) 0.0239(4) Uani 1 1 d . . . . .
H58 H 0.034761 0.599847 0.768854 0.029 Uiso 1 1 calc R U . . .
C59 C -0.1975(2) 0.24637(17) 0.61432(17) 0.0367(5) Uani 1 1 d . . . . .
C61 C 0.23907(16) 0.62838(14) 0.83772(15) 0.0225(4) Uani 1 1 d . . . . .
C62 C 0.21022(17) 0.65099(15) 0.76043(16) 0.0245(4) Uani 1 1 d . . . . .
H62 H 0.149419 0.607229 0.702473 0.029 Uiso 1 1 calc R U . . .
C63 C 0.26914(19) 0.73652(16) 0.76707(17) 0.0294(5) Uani 1 1 d . . . . .
C64 C 0.3604(2) 0.80317(16) 0.85136(19) 0.0350(5) Uani 1 1 d . . . . .
H64 H 0.399502 0.860721 0.856116 0.042 Uiso 1 1 calc R U . . .
C65 C 0.3924(2) 0.78200(16) 0.92891(18) 0.0365(5) Uani 1 1 d . . . . .
C66 C 0.33271(18) 0.69615(15) 0.92179(16) 0.0294(5) Uani 1 1 d . . . . .
H66 H 0.356008 0.683648 0.974752 0.035 Uiso 1 1 calc R U . . .
C67 C 0.2295(2) 0.75762(19) 0.6828(2) 0.0402(6) Uani 1 1 d . . . . .
C68 C 0.4933(3) 0.8512(2) 1.0207(2) 0.0603(9) Uani 1 1 d D U . . .
C69 C 0.21706(16) 0.46308(13) 0.78301(15) 0.0212(4) Uani 1 1 d . . . . .
C70 C 0.31502(16) 0.46697(14) 0.83826(15) 0.0223(4) Uani 1 1 d . . . . .
H70 H 0.352916 0.500263 0.903566 0.027 Uiso 1 1 calc R U . . .
C71 C 0.35727(17) 0.42241(14) 0.79821(15) 0.0241(4) Uani 1 1 d . . . . .
C72 C 0.30355(18) 0.37166(15) 0.70134(16) 0.0269(4) Uani 1 1 d . . . . .
H72 H 0.331444 0.341421 0.674854 0.032 Uiso 1 1 calc R U . . .
C73 C 0.20713(18) 0.36726(14) 0.64514(15) 0.0257(4) Uani 1 1 d . . . . .
C74 C 0.16547(17) 0.41258(14) 0.68531(15) 0.0235(4) Uani 1 1 d . . . . .
H74 H 0.101002 0.409069 0.645649 0.028 Uiso 1 1 calc R U . . .
C75 C 0.46276(18) 0.42957(16) 0.86062(16) 0.0287(5) Uani 1 1 d D U . . .
C76 C 0.1438(2) 0.31191(17) 0.54058(17) 0.0344(5) Uani 1 1 d . . . . .
F1 F 0.26642(13) 0.35018(10) 1.04099(11) 0.0445(4) Uani 1 1 d . . . . .
F2 F 0.29470(13) 0.42932(11) 1.17417(10) 0.0484(4) Uani 1 1 d . . . . .
F3 F 0.13630(12) 0.32678(11) 1.06172(12) 0.0511(4) Uani 1 1 d . . . . .
F4 F 0.1771(3) 0.73535(16) 1.09947(19) 0.1059(10) Uani 1 1 d . . . . .
F5 F 0.07978(18) 0.63243(15) 1.12256(17) 0.0792(6) Uani 1 1 d . . . . .
F6 F 0.24507(19) 0.70580(15) 1.21669(15) 0.0823(7) Uani 1 1 d . . . . .
F7 F -0.19511(19) 0.20601(11) 0.53971(14) 0.0807(7) Uani 1 1 d . . . . .
F8 F -0.16460(12) 0.20956(9) 0.67489(11) 0.0435(4) Uani 1 1 d . . . . .
F9 F -0.30032(12) 0.21749(12) 0.58520(13) 0.0592(5) Uani 1 1 d . . . . .
C60 C -0.1670(2) 0.55681(18) 0.66534(18) 0.0371(6) Uani 1 1 d D U . . .
F10 F -0.2391(2) 0.52729(17) 0.57539(15) 0.0604(9) Uani 0.798(5) 1 d D U P A 1
F11 F -0.2074(3) 0.5724(2) 0.7178(2) 0.0736(11) Uani 0.798(5) 1 d D U P A 1
F12 F -0.09700(17) 0.64461(14) 0.68706(17) 0.0479(6) Uani 0.798(5) 1 d D U P A
1
F10' F -0.2739(5) 0.5053(5) 0.6351(7) 0.046(3) Uani 0.202(5) 1 d D U P A 2
F11' F -0.1299(9) 0.6248(8) 0.7362(8) 0.083(5) Uani 0.202(5) 1 d D U P A 2
F12' F -0.1668(11) 0.5727(10) 0.5985(9) 0.076(3) Uani 0.202(5) 1 d D U P A 2
F13 F 0.15330(15) 0.78058(14) 0.67245(15) 0.0635(5) Uani 1 1 d . . . . .
F14 F 0.30476(15) 0.82622(14) 0.68616(15) 0.0700(6) Uani 1 1 d . . . . .
F15 F 0.18542(18) 0.68556(14) 0.60107(13) 0.0662(5) Uani 1 1 d . . . . .
F16 F 0.5142(4) 0.9354(2) 1.0385(4) 0.092(2) Uani 0.633(7) 1 d D U P B 1
F17 F 0.5031(5) 0.8346(4) 1.0947(3) 0.110(3) Uani 0.633(7) 1 d D U P B 1
F18 F 0.5807(3) 0.8499(4) 1.0210(3) 0.0874(17) Uani 0.633(7) 1 d D U P B 1
F16' F 0.4638(7) 0.8963(8) 1.0770(5) 0.102(3) Uani 0.367(7) 1 d D U P B 2
F17' F 0.5401(7) 0.8198(5) 1.0693(7) 0.097(4) Uani 0.367(7) 1 d D U P B 2
F18' F 0.5520(8) 0.9175(8) 1.0137(7) 0.127(5) Uani 0.367(7) 1 d D U P B 2
F19 F 0.527(5) 0.506(3) 0.939(3) 0.032(8) Uani 0.14(7) 1 d D U P C 1
F20 F 0.449(4) 0.359(3) 0.884(5) 0.039(8) Uani 0.14(7) 1 d D U P C 1
F21 F 0.513(4) 0.427(4) 0.815(4) 0.0408(11) Uani 0.14(7) 1 d D U P C 1
F19' F 0.5320(7) 0.5137(6) 0.9324(6) 0.0319(13) Uani 0.86(7) 1 d D U P C 2
F20' F 0.4549(7) 0.3697(6) 0.9011(10) 0.0378(12) Uani 0.86(7) 1 d D U P C 2
F21' F 0.5104(7) 0.4123(9) 0.8138(6) 0.0408(11) Uani 0.86(7) 1 d D U P C 2
F22 F 0.20102(12) 0.29258(11) 0.50655(10) 0.0471(4) Uani 1 1 d . . . . .
F23 F 0.06381(13) 0.23044(11) 0.51395(11) 0.0564(4) Uani 1 1 d . . . . .
F24 F 0.09924(16) 0.35371(13) 0.49306(11) 0.0613(5) Uani 1 1 d . . . . .
P1 P 0.34450(4) 0.20998(3) 1.31793(4) 0.01976(11) Uani 1 1 d . . . . .
P2 P 0.16892(4) 0.01836(3) 1.16522(4) 0.02050(11) Uani 1 1 d . . . . .
Fe1 Fe 0.28065(3) 0.07373(2) 1.63408(2) 0.02226(8) Uani 1 1 d . . . . .
Ru1 Ru 0.32224(2) 0.06719(2) 1.30302(2) 0.01891(5) Uani 1 1 d . . . . .
O1 O 0.17615(11) 0.09705(10) 1.35063(10) 0.0239(3) Uani 1 1 d . . . . .
B1 B 0.17312(19) 0.52490(16) 0.82754(17) 0.0218(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
O1 C1 C2 115.02(18) . . ?
O1 C1 Ru1 121.25(15) . . ?
C2 C1 Ru1 123.66(14) . . ?
C4 C2 C1 113.16(17) . . ?
C4 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C4 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C8 107.08(19) . . ?
C5 C4 C2 123.61(19) . . ?
C8 C4 C2 129.24(19) . . ?
C5 C4 Fe1 69.27(12) . . ?
C8 C4 Fe1 69.05(12) . . ?
C2 C4 Fe1 129.06(15) . . ?
C6 C5 C4 108.8(2) . . ?
C6 C5 Fe1 69.60(13) . . ?
C4 C5 Fe1 70.11(12) . . ?
C6 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C5 107.7(2) . . ?
C7 C6 Fe1 69.63(13) . . ?
C5 C6 Fe1 69.71(13) . . ?
C7 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 107.9(2) . . ?
C6 C7 Fe1 69.70(14) . . ?
C8 C7 Fe1 69.53(13) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C4 108.48(19) . . ?
C7 C8 Fe1 69.68(13) . . ?
C4 C8 Fe1 70.21(12) . . ?
C7 C8 H8 125.8 . . ?
C4 C8 H8 125.8 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C13 107.9(2) . . ?
C10 C9 Fe1 69.81(14) . . ?
C13 C9 Fe1 69.23(13) . . ?
C10 C9 H9 126.1 . . ?
C13 C9 H9 126.1 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C11 108.2(2) . . ?
C9 C10 Fe1 69.79(14) . . ?
C11 C10 Fe1 69.57(14) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
Fe1 C10 H10 126.3 . . ?
C12 C11 C10 108.2(2) . . ?
C12 C11 Fe1 69.38(14) . . ?
C10 C11 Fe1 69.96(14) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
Fe1 C11 H11 126.4 . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 Fe1 70.07(14) . . ?
C13 C12 Fe1 69.77(13) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Fe1 C12 H12 125.8 . . ?
C12 C13 C9 107.6(2) . . ?
C12 C13 Fe1 69.37(13) . . ?
C9 C13 Fe1 69.88(13) . . ?
C12 C13 H13 126.2 . . ?
C9 C13 H13 126.2 . . ?
Fe1 C13 H13 126.1 . . ?
C15 C14 C18 107.6(2) . . ?
C15 C14 Ru1 71.29(12) . . ?
C18 C14 Ru1 72.63(12) . . ?
C15 C14 H14 126.2 . . ?
C18 C14 H14 126.2 . . ?
Ru1 C14 H14 121.6 . . ?
C16 C15 C14 108.7(2) . . ?
C16 C15 Ru1 73.02(12) . . ?
C14 C15 Ru1 71.99(12) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Ru1 C15 H15 121.0 . . ?
C17 C16 C15 107.5(2) . . ?
C17 C16 Ru1 71.69(12) . . ?
C15 C16 Ru1 70.55(12) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
Ru1 C16 H16 123.2 . . ?
C16 C17 C18 108.7(2) . . ?
C16 C17 Ru1 72.12(12) . . ?
C18 C17 Ru1 72.11(12) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Ru1 C17 H17 121.8 . . ?
C17 C18 C14 107.6(2) . . ?
C17 C18 Ru1 71.58(11) . . ?
C14 C18 Ru1 70.77(11) . . ?
C17 C18 H18 126.2 . . ?
C14 C18 H18 126.2 . . ?
Ru1 C18 H18 123.1 . . ?
C24 C19 C20 118.4(2) . . ?
C24 C19 P1 121.09(18) . . ?
C20 C19 P1 120.22(17) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.1(2) . . ?
C30 C25 P1 122.52(17) . . ?
C26 C25 P1 119.38(16) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 P1 109.72(14) . . ?
C32 C31 H31A 109.7 . . ?
P1 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
P1 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 P2 111.81(15) . . ?
C31 C32 H32A 109.3 . . ?
P2 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
P2 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 C34 118.7(2) . . ?
C38 C33 P2 116.76(16) . . ?
C34 C33 P2 124.51(17) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C44 C39 C40 118.7(2) . . ?
C44 C39 P2 122.34(16) . . ?
C40 C39 P2 118.91(17) . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C50 C45 C46 115.80(19) . . ?
C50 C45 B1 119.44(18) . . ?
C46 C45 B1 124.50(18) . . ?
C47 C46 C45 122.0(2) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 C51 118.7(2) . . ?
C46 C47 C51 120.5(2) . . ?
C47 C48 C49 118.3(2) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
C50 C49 C48 120.7(2) . . ?
C50 C49 C52 120.4(2) . . ?
C48 C49 C52 118.9(2) . . ?
C49 C50 C45 122.4(2) . . ?
C49 C50 H50 118.8 . . ?
C45 C50 H50 118.8 . . ?
F1 C51 F2 105.9(2) . . ?
F1 C51 F3 105.9(2) . . ?
F2 C51 F3 106.31(19) . . ?
F1 C51 C47 113.32(19) . . ?
F2 C51 C47 112.5(2) . . ?
F3 C51 C47 112.3(2) . . ?
F4 C52 F5 109.5(3) . . ?
F4 C52 F6 105.2(3) . . ?
F5 C52 F6 103.3(2) . . ?
F4 C52 C49 114.1(2) . . ?
F5 C52 C49 112.8(2) . . ?
F6 C52 C49 111.3(3) . . ?
C54 C53 C58 115.18(19) . . ?
C54 C53 B1 120.61(18) . . ?
C58 C53 B1 124.07(19) . . ?
C55 C54 C53 122.8(2) . . ?
C55 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C56 C55 C54 120.8(2) . . ?
C56 C55 C59 120.5(2) . . ?
C54 C55 C59 118.7(2) . . ?
C55 C56 C57 117.8(2) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 121.0(2) . . ?
C58 C57 C60 120.8(2) . . ?
C56 C57 C60 118.1(2) . . ?
C57 C58 C53 122.4(2) . . ?
C57 C58 H58 118.8 . . ?
C53 C58 H58 118.8 . . ?
F7 C59 F8 106.8(2) . . ?
F7 C59 F9 106.5(2) . . ?
F8 C59 F9 104.64(19) . . ?
F7 C59 C55 112.7(2) . . ?
F8 C59 C55 112.1(2) . . ?
F9 C59 C55 113.4(2) . . ?
C66 C61 C62 115.90(19) . . ?
C66 C61 B1 121.93(19) . . ?
C62 C61 B1 121.91(19) . . ?
C63 C62 C61 122.3(2) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 C67 119.9(2) . . ?
C62 C63 C67 119.2(2) . . ?
C63 C64 C65 118.2(2) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
C64 C65 C66 120.7(2) . . ?
C64 C65 C68 119.8(2) . . ?
C66 C65 C68 119.5(2) . . ?
C65 C66 C61 122.1(2) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
F14 C67 F13 106.6(2) . . ?
F14 C67 F15 106.3(2) . . ?
F13 C67 F15 104.8(2) . . ?
F14 C67 C63 113.5(2) . . ?
F13 C67 C63 112.0(2) . . ?
F15 C67 C63 113.0(2) . . ?
F17' C68 F18' 114.6(8) . . ?
F16 C68 F17 110.4(5) . . ?
F16 C68 F18 102.9(4) . . ?
F17 C68 F18 101.3(5) . . ?
F17' C68 F16' 102.6(7) . . ?
F18' C68 F16' 101.5(8) . . ?
F17' C68 C65 115.7(4) . . ?
F18' C68 C65 113.8(5) . . ?
F16 C68 C65 114.6(4) . . ?
F17 C68 C65 114.7(3) . . ?
F18 C68 C65 111.5(3) . . ?
F16' C68 C65 106.4(4) . . ?
C74 C69 C70 115.58(18) . . ?
C74 C69 B1 121.44(18) . . ?
C70 C69 B1 122.46(18) . . ?
C71 C70 C69 122.03(19) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C72 C71 C70 121.1(2) . . ?
C72 C71 C75 119.15(19) . . ?
C70 C71 C75 119.75(19) . . ?
C73 C72 C71 118.05(19) . . ?
C73 C72 H72 121.0 . . ?
C71 C72 H72 121.0 . . ?
C72 C73 C74 120.7(2) . . ?
C72 C73 C76 120.9(2) . . ?
C74 C73 C76 118.4(2) . . ?
C73 C74 C69 122.5(2) . . ?
C73 C74 H74 118.8 . . ?
C69 C74 H74 118.8 . . ?
F19 C75 F21 107(3) . . ?
F19 C75 F20 108(3) . . ?
F21 C75 F20 107(2) . . ?
F19' C75 F21' 106.4(5) . . ?
F19' C75 F20' 106.0(5) . . ?
F21' C75 F20' 106.0(4) . . ?
F19 C75 C71 114(3) . . ?
F21 C75 C71 110(3) . . ?
F20 C75 C71 110(2) . . ?
F19' C75 C71 112.4(5) . . ?
F21' C75 C71 113.0(5) . . ?
F20' C75 C71 112.6(4) . . ?
F24 C76 F22 106.5(2) . . ?
F24 C76 F23 106.0(2) . . ?
F22 C76 F23 105.7(2) . . ?
F24 C76 C73 112.7(2) . . ?
F22 C76 C73 113.3(2) . . ?
F23 C76 C73 112.1(2) . . ?
F11' C60 F12' 114.6(10) . . ?
F10 C60 F11 109.7(3) . . ?
F10 C60 F12 102.5(2) . . ?
F11 C60 F12 102.3(3) . . ?
F11' C60 F10' 106.1(8) . . ?
F12' C60 F10' 106.3(8) . . ?
F11' C60 C57 112.8(5) . . ?
F12' C60 C57 109.1(5) . . ?
F10 C60 C57 113.8(2) . . ?
F11 C60 C57 113.9(2) . . ?
F12 C60 C57 113.4(2) . . ?
F10' C60 C57 107.4(3) . . ?
C19 P1 C25 100.05(10) . . ?
C19 P1 C31 106.56(10) . . ?
C25 P1 C31 104.27(10) . . ?
C19 P1 Ru1 117.84(7) . . ?
C25 P1 Ru1 116.28(6) . . ?
C31 P1 Ru1 110.44(7) . . ?
C33 P2 C39 102.65(10) . . ?
C33 P2 C32 107.69(10) . . ?
C39 P2 C32 103.24(10) . . ?
C33 P2 Ru1 115.41(7) . . ?
C39 P2 Ru1 115.77(7) . . ?
C32 P2 Ru1 110.99(7) . . ?
C12 Fe1 C8 126.73(11) . . ?
C12 Fe1 C13 40.86(11) . . ?
C8 Fe1 C13 108.52(10) . . ?
C12 Fe1 C7 106.58(11) . . ?
C8 Fe1 C7 40.79(9) . . ?
C13 Fe1 C7 118.97(10) . . ?
C12 Fe1 C6 117.53(11) . . ?
C8 Fe1 C6 68.52(10) . . ?
C13 Fe1 C6 152.49(11) . . ?
C7 Fe1 C6 40.67(10) . . ?
C12 Fe1 C5 152.21(11) . . ?
C8 Fe1 C5 68.24(9) . . ?
C13 Fe1 C5 165.76(11) . . ?
C7 Fe1 C5 68.32(10) . . ?
C6 Fe1 C5 40.69(10) . . ?
C12 Fe1 C11 40.55(12) . . ?
C8 Fe1 C11 163.65(11) . . ?
C13 Fe1 C11 68.40(11) . . ?
C7 Fe1 C11 125.41(11) . . ?
C6 Fe1 C11 106.37(11) . . ?
C5 Fe1 C11 118.72(11) . . ?
C12 Fe1 C9 68.57(11) . . ?
C8 Fe1 C9 120.78(9) . . ?
C13 Fe1 C9 40.88(11) . . ?
C7 Fe1 C9 154.40(10) . . ?
C6 Fe1 C9 164.32(10) . . ?
C5 Fe1 C9 127.77(11) . . ?
C11 Fe1 C9 68.16(10) . . ?
C12 Fe1 C10 68.29(11) . . ?
C8 Fe1 C10 154.87(10) . . ?
C13 Fe1 C10 68.38(11) . . ?
C7 Fe1 C10 163.18(10) . . ?
C6 Fe1 C10 126.11(10) . . ?
C5 Fe1 C10 108.28(11) . . ?
C11 Fe1 C10 40.48(11) . . ?
C9 Fe1 C10 40.40(10) . . ?
C12 Fe1 C4 165.19(10) . . ?
C8 Fe1 C4 40.74(8) . . ?
C13 Fe1 C4 128.01(10) . . ?
C7 Fe1 C4 68.67(9) . . ?
C6 Fe1 C4 68.67(9) . . ?
C5 Fe1 C4 40.61(9) . . ?
C11 Fe1 C4 153.56(11) . . ?
C9 Fe1 C4 109.26(9) . . ?
C10 Fe1 C4 120.25(10) . . ?
C1 Ru1 C15 127.23(9) . . ?
C1 Ru1 C14 98.23(8) . . ?
C15 Ru1 C14 36.72(8) . . ?
C1 Ru1 P1 90.89(6) . . ?
C15 Ru1 P1 95.91(6) . . ?
C14 Ru1 P1 122.44(6) . . ?
C1 Ru1 P2 87.14(6) . . ?
C15 Ru1 P2 145.55(7) . . ?
C14 Ru1 P2 152.29(6) . . ?
P1 Ru1 P2 84.390(19) . . ?
C1 Ru1 C17 133.04(8) . . ?
C15 Ru1 C17 60.61(8) . . ?
C14 Ru1 C17 60.86(9) . . ?
P1 Ru1 C17 136.07(6) . . ?
P2 Ru1 C17 95.77(6) . . ?
C1 Ru1 C16 159.02(8) . . ?
C15 Ru1 C16 36.43(9) . . ?
C14 Ru1 C16 61.01(8) . . ?
P1 Ru1 C16 102.70(6) . . ?
P2 Ru1 C16 109.79(6) . . ?
C17 Ru1 C16 36.19(8) . . ?
C1 Ru1 C18 101.34(8) . . ?
C15 Ru1 C18 60.87(8) . . ?
C14 Ru1 C18 36.59(8) . . ?
P1 Ru1 C18 156.67(6) . . ?
P2 Ru1 C18 115.71(6) . . ?
C17 Ru1 C18 36.32(8) . . ?
C16 Ru1 C18 60.64(8) . . ?
C1 O1 C3 123.11(17) . . ?
C53 B1 C45 104.38(16) . . ?
C53 B1 C69 110.90(17) . . ?
C45 B1 C69 114.30(17) . . ?
C53 B1 C61 111.62(17) . . ?
C45 B1 C61 111.22(17) . . ?
C69 B1 C61 104.61(16) . . ?
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 O1 1.337(2) . ?
C1 C2 1.516(3) . ?
C1 Ru1 1.948(2) . ?
C2 C4 1.515(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O1 1.458(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.421(3) . ?
C4 C8 1.424(3) . ?
C4 Fe1 2.053(2) . ?
C5 C6 1.419(3) . ?
C5 Fe1 2.042(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(3) . ?
C6 Fe1 2.040(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(3) . ?
C7 Fe1 2.039(2) . ?
C7 H7 0.9300 . ?
C8 Fe1 2.038(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(3) . ?
C9 C13 1.427(4) . ?
C9 Fe1 2.048(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(4) . ?
C10 Fe1 2.048(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.413(4) . ?
C11 Fe1 2.043(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.422(4) . ?
C12 Fe1 2.034(2) . ?
C12 H12 0.9300 . ?
C13 Fe1 2.039(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(3) . ?
C14 C18 1.425(3) . ?
C14 Ru1 2.257(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.416(4) . ?
C15 Ru1 2.248(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.415(3) . ?
C16 Ru1 2.280(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.420(3) . ?
C17 Ru1 2.275(2) . ?
C17 H17 0.9300 . ?
C18 Ru1 2.2817(19) . ?
C18 H18 0.9300 . ?
C19 C24 1.384(3) . ?
C19 C20 1.389(3) . ?
C19 P1 1.823(2) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.394(3) . ?
C25 C26 1.396(3) . ?
C25 P1 1.833(2) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.530(3) . ?
C31 P1 1.845(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 P2 1.847(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.396(3) . ?
C33 C34 1.397(3) . ?
C33 P2 1.827(2) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.391(3) . ?
C39 C40 1.404(3) . ?
C39 P2 1.837(2) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.401(3) . ?
C45 C46 1.402(3) . ?
C45 B1 1.636(3) . ?
C46 C47 1.395(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(3) . ?
C47 C51 1.500(3) . ?
C48 C49 1.387(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(3) . ?
C49 C52 1.501(3) . ?
C50 H50 0.9300 . ?
C51 F1 1.339(3) . ?
C51 F2 1.339(3) . ?
C51 F3 1.342(3) . ?
C52 F4 1.304(3) . ?
C52 F5 1.321(4) . ?
C52 F6 1.353(4) . ?
C53 C54 1.399(3) . ?
C53 C58 1.402(3) . ?
C53 B1 1.635(3) . ?
C54 C55 1.391(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(3) . ?
C55 C59 1.489(3) . ?
C56 C57 1.390(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(3) . ?
C57 C60 1.489(3) . ?
C58 H58 0.9300 . ?
C59 F7 1.325(3) . ?
C59 F8 1.340(3) . ?
C59 F9 1.341(3) . ?
C61 C66 1.395(3) . ?
C61 C62 1.397(3) . ?
C61 B1 1.644(3) . ?
C62 C63 1.389(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.379(4) . ?
C63 C67 1.495(3) . ?
C64 C65 1.388(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.394(3) . ?
C65 C68 1.497(4) . ?
C66 H66 0.9300 . ?
C67 F14 1.327(3) . ?
C67 F13 1.333(3) . ?
C67 F15 1.340(3) . ?
C68 F17' 1.213(8) . ?
C68 F18' 1.264(7) . ?
C68 F16 1.285(5) . ?
C68 F17 1.317(5) . ?
C68 F18 1.376(5) . ?
C68 F16' 1.412(7) . ?
C69 C74 1.400(3) . ?
C69 C70 1.404(3) . ?
C69 B1 1.643(3) . ?
C70 C71 1.396(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.385(3) . ?
C71 C75 1.500(3) . ?
C72 C73 1.384(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.396(3) . ?
C73 C76 1.492(3) . ?
C74 H74 0.9300 . ?
C75 F19 1.32(2) . ?
C75 F21 1.321(19) . ?
C75 F20 1.325(19) . ?
C75 F19' 1.345(5) . ?
C75 F21' 1.348(5) . ?
C75 F20' 1.354(5) . ?
C76 F24 1.332(3) . ?
C76 F22 1.338(3) . ?
C76 F23 1.340(3) . ?
C60 F11' 1.215(9) . ?
C60 F12' 1.234(10) . ?
C60 F10 1.320(3) . ?
C60 F11 1.321(3) . ?
C60 F12 1.378(3) . ?
C60 F10' 1.401(7) . ?
P1 Ru1 2.2683(5) . ?
P2 Ru1 2.2726(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C4 -85.0(2) . . . . ?
Ru1 C1 C2 C4 98.17(19) . . . . ?
C1 C2 C4 C5 -142.4(2) . . . . ?
C1 C2 C4 C8 34.1(3) . . . . ?
C1 C2 C4 Fe1 128.03(17) . . . . ?
C8 C4 C5 C6 -0.1(3) . . . . ?
C2 C4 C5 C6 177.1(2) . . . . ?
Fe1 C4 C5 C6 -59.06(16) . . . . ?
C8 C4 C5 Fe1 58.92(15) . . . . ?
C2 C4 C5 Fe1 -123.9(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
Fe1 C5 C6 C7 -59.47(16) . . . . ?
C4 C5 C6 Fe1 59.37(16) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
Fe1 C6 C7 C8 -59.23(15) . . . . ?
C5 C6 C7 Fe1 59.51(16) . . . . ?
C6 C7 C8 C4 -0.4(3) . . . . ?
Fe1 C7 C8 C4 -59.71(15) . . . . ?
C6 C7 C8 Fe1 59.33(16) . . . . ?
C5 C4 C8 C7 0.3(2) . . . . ?
C2 C4 C8 C7 -176.7(2) . . . . ?
Fe1 C4 C8 C7 59.38(15) . . . . ?
C5 C4 C8 Fe1 -59.06(15) . . . . ?
C2 C4 C8 Fe1 124.0(2) . . . . ?
C13 C9 C10 C11 0.2(3) . . . . ?
Fe1 C9 C10 C11 59.15(17) . . . . ?
C13 C9 C10 Fe1 -58.98(16) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
Fe1 C10 C11 C12 59.01(17) . . . . ?
C9 C10 C11 Fe1 -59.29(17) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
Fe1 C11 C12 C13 59.64(17) . . . . ?
C10 C11 C12 Fe1 -59.37(18) . . . . ?
C11 C12 C13 C9 -0.2(3) . . . . ?
Fe1 C12 C13 C9 59.67(16) . . . . ?
C11 C12 C13 Fe1 -59.83(17) . . . . ?
C10 C9 C13 C12 0.0(3) . . . . ?
Fe1 C9 C13 C12 -59.34(16) . . . . ?
C10 C9 C13 Fe1 59.34(16) . . . . ?
C18 C14 C15 C16 -0.2(2) . . . . ?
Ru1 C14 C15 C16 -64.28(15) . . . . ?
C18 C14 C15 Ru1 64.03(14) . . . . ?
C14 C15 C16 C17 1.0(2) . . . . ?
Ru1 C15 C16 C17 -62.58(14) . . . . ?
C14 C15 C16 Ru1 63.61(14) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
Ru1 C16 C17 C18 -63.27(14) . . . . ?
C15 C16 C17 Ru1 61.84(14) . . . . ?
C16 C17 C18 C14 1.3(2) . . . . ?
Ru1 C17 C18 C14 -61.99(14) . . . . ?
C16 C17 C18 Ru1 63.28(14) . . . . ?
C15 C14 C18 C17 -0.6(2) . . . . ?
Ru1 C14 C18 C17 62.52(14) . . . . ?
C15 C14 C18 Ru1 -63.15(14) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
P1 C19 C20 C21 174.04(18) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
P1 C19 C24 C23 -174.5(2) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C30 C25 C26 C27 0.2(3) . . . . ?
P1 C25 C26 C27 -178.46(17) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
P1 C25 C30 C29 178.46(18) . . . . ?
P1 C31 C32 P2 37.71(19) . . . . ?
C38 C33 C34 C35 0.7(3) . . . . ?
P2 C33 C34 C35 -179.15(18) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
C36 C37 C38 C33 -1.2(3) . . . . ?
C34 C33 C38 C37 0.4(3) . . . . ?
P2 C33 C38 C37 -179.72(17) . . . . ?
C44 C39 C40 C41 0.4(3) . . . . ?
P2 C39 C40 C41 178.04(19) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C39 0.0(4) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
P2 C39 C44 C43 -177.87(18) . . . . ?
C50 C45 C46 C47 -0.9(3) . . . . ?
B1 C45 C46 C47 -175.05(19) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C45 C46 C47 C51 179.9(2) . . . . ?
C46 C47 C48 C49 0.6(3) . . . . ?
C51 C47 C48 C49 -178.9(2) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C47 C48 C49 C52 179.4(2) . . . . ?
C48 C49 C50 C45 0.4(4) . . . . ?
C52 C49 C50 C45 -180.0(2) . . . . ?
C46 C45 C50 C49 0.5(3) . . . . ?
B1 C45 C50 C49 175.0(2) . . . . ?
C48 C47 C51 F1 -161.7(2) . . . . ?
C46 C47 C51 F1 18.7(3) . . . . ?
C48 C47 C51 F2 -41.6(3) . . . . ?
C46 C47 C51 F2 138.8(2) . . . . ?
C48 C47 C51 F3 78.3(3) . . . . ?
C46 C47 C51 F3 -101.3(3) . . . . ?
C50 C49 C52 F4 -14.1(4) . . . . ?
C48 C49 C52 F4 165.5(3) . . . . ?
C50 C49 C52 F5 111.5(3) . . . . ?
C48 C49 C52 F5 -68.8(4) . . . . ?
C50 C49 C52 F6 -132.9(3) . . . . ?
C48 C49 C52 F6 46.7(3) . . . . ?
C58 C53 C54 C55 1.6(3) . . . . ?
B1 C53 C54 C55 177.44(19) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C53 C54 C55 C59 178.1(2) . . . . ?
C54 C55 C56 C57 -0.7(3) . . . . ?
C59 C55 C56 C57 -179.1(2) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C55 C56 C57 C60 179.7(2) . . . . ?
C56 C57 C58 C53 1.0(3) . . . . ?
C60 C57 C58 C53 -178.3(2) . . . . ?
C54 C53 C58 C57 -1.9(3) . . . . ?
B1 C53 C58 C57 -177.61(19) . . . . ?
C56 C55 C59 F7 101.1(3) . . . . ?
C54 C55 C59 F7 -77.3(3) . . . . ?
C56 C55 C59 F8 -138.3(2) . . . . ?
C54 C55 C59 F8 43.2(3) . . . . ?
C56 C55 C59 F9 -20.1(3) . . . . ?
C54 C55 C59 F9 161.5(2) . . . . ?
C66 C61 C62 C63 -1.8(3) . . . . ?
B1 C61 C62 C63 -176.07(19) . . . . ?
C61 C62 C63 C64 0.7(3) . . . . ?
C61 C62 C63 C67 -176.2(2) . . . . ?
C62 C63 C64 C65 0.8(3) . . . . ?
C67 C63 C64 C65 177.6(2) . . . . ?
C63 C64 C65 C66 -1.0(4) . . . . ?
C63 C64 C65 C68 177.7(3) . . . . ?
C64 C65 C66 C61 -0.2(4) . . . . ?
C68 C65 C66 C61 -178.9(3) . . . . ?
C62 C61 C66 C65 1.5(3) . . . . ?
B1 C61 C66 C65 175.8(2) . . . . ?
C64 C63 C67 F14 23.3(3) . . . . ?
C62 C63 C67 F14 -159.8(2) . . . . ?
C64 C63 C67 F13 -97.5(3) . . . . ?
C62 C63 C67 F13 79.4(3) . . . . ?
C64 C63 C67 F15 144.4(2) . . . . ?
C62 C63 C67 F15 -38.7(3) . . . . ?
C64 C65 C68 F17' -149.2(8) . . . . ?
C66 C65 C68 F17' 29.5(9) . . . . ?
C64 C65 C68 F18' -13.3(10) . . . . ?
C66 C65 C68 F18' 165.4(9) . . . . ?
C64 C65 C68 F16 34.5(5) . . . . ?
C66 C65 C68 F16 -146.7(4) . . . . ?
C64 C65 C68 F17 163.8(5) . . . . ?
C66 C65 C68 F17 -17.5(7) . . . . ?
C64 C65 C68 F18 -81.9(5) . . . . ?
C66 C65 C68 F18 96.9(4) . . . . ?
C64 C65 C68 F16' 97.6(6) . . . . ?
C66 C65 C68 F16' -83.7(7) . . . . ?
C74 C69 C70 C71 -0.7(3) . . . . ?
B1 C69 C70 C71 -172.56(19) . . . . ?
C69 C70 C71 C72 -0.3(3) . . . . ?
C69 C70 C71 C75 179.49(19) . . . . ?
C70 C71 C72 C73 0.8(3) . . . . ?
C75 C71 C72 C73 -179.0(2) . . . . ?
C71 C72 C73 C74 -0.2(3) . . . . ?
C71 C72 C73 C76 -178.4(2) . . . . ?
C72 C73 C74 C69 -0.9(3) . . . . ?
C76 C73 C74 C69 177.4(2) . . . . ?
C70 C69 C74 C73 1.3(3) . . . . ?
B1 C69 C74 C73 173.24(19) . . . . ?
C72 C71 C75 F19 152(3) . . . . ?
C70 C71 C75 F19 -28(3) . . . . ?
C72 C71 C75 F21 31(3) . . . . ?
C70 C71 C75 F21 -148(3) . . . . ?
C72 C71 C75 F20 -87(3) . . . . ?
C70 C71 C75 F20 93(3) . . . . ?
C72 C71 C75 F19' 141.8(7) . . . . ?
C70 C71 C75 F19' -37.9(7) . . . . ?
C72 C71 C75 F21' 21.5(7) . . . . ?
C70 C71 C75 F21' -158.3(7) . . . . ?
C72 C71 C75 F20' -98.5(7) . . . . ?
C70 C71 C75 F20' 81.7(7) . . . . ?
C72 C73 C76 F24 -139.9(2) . . . . ?
C74 C73 C76 F24 41.8(3) . . . . ?
C72 C73 C76 F22 -18.8(3) . . . . ?
C74 C73 C76 F22 162.9(2) . . . . ?
C72 C73 C76 F23 100.7(3) . . . . ?
C74 C73 C76 F23 -77.6(3) . . . . ?
C58 C57 C60 F11' -43.6(10) . . . . ?
C56 C57 C60 F11' 137.1(10) . . . . ?
C58 C57 C60 F12' 85.1(8) . . . . ?
C56 C57 C60 F12' -94.2(8) . . . . ?
C58 C57 C60 F10 133.3(3) . . . . ?
C56 C57 C60 F10 -46.0(3) . . . . ?
C58 C57 C60 F11 -99.9(3) . . . . ?
C56 C57 C60 F11 80.8(3) . . . . ?
C58 C57 C60 F12 16.6(3) . . . . ?
C56 C57 C60 F12 -162.6(2) . . . . ?
C58 C57 C60 F10' -160.1(5) . . . . ?
C56 C57 C60 F10' 20.6(5) . . . . ?
C24 C19 P1 C25 77.2(2) . . . . ?
C20 C19 P1 C25 -96.69(19) . . . . ?
C24 C19 P1 C31 -31.0(2) . . . . ?
C20 C19 P1 C31 155.02(18) . . . . ?
C24 C19 P1 Ru1 -155.74(18) . . . . ?
C20 C19 P1 Ru1 30.3(2) . . . . ?
C30 C25 P1 C19 -134.30(18) . . . . ?
C26 C25 P1 C19 44.31(18) . . . . ?
C30 C25 P1 C31 -24.2(2) . . . . ?
C26 C25 P1 C31 154.41(17) . . . . ?
C30 C25 P1 Ru1 97.63(18) . . . . ?
C26 C25 P1 Ru1 -83.75(17) . . . . ?
C32 C31 P1 C19 -165.21(14) . . . . ?
C32 C31 P1 C25 89.51(16) . . . . ?
C32 C31 P1 Ru1 -36.10(16) . . . . ?
C38 C33 P2 C39 80.24(18) . . . . ?
C34 C33 P2 C39 -99.88(19) . . . . ?
C38 C33 P2 C32 -171.22(16) . . . . ?
C34 C33 P2 C32 8.7(2) . . . . ?
C38 C33 P2 Ru1 -46.62(18) . . . . ?
C34 C33 P2 Ru1 133.26(17) . . . . ?
C44 C39 P2 C33 -7.8(2) . . . . ?
C40 C39 P2 C33 174.64(18) . . . . ?
C44 C39 P2 C32 -119.66(19) . . . . ?
C40 C39 P2 C32 62.8(2) . . . . ?
C44 C39 P2 Ru1 118.85(17) . . . . ?
C40 C39 P2 Ru1 -58.73(19) . . . . ?
C31 C32 P2 C33 102.65(16) . . . . ?
C31 C32 P2 C39 -149.22(15) . . . . ?
C31 C32 P2 Ru1 -24.56(17) . . . . ?
C2 C1 O1 C3 -11.0(3) . . . . ?
Ru1 C1 O1 C3 165.93(15) . . . . ?
C54 C53 B1 C45 -80.3(2) . . . . ?
C58 C53 B1 C45 95.2(2) . . . . ?
C54 C53 B1 C69 43.2(3) . . . . ?
C58 C53 B1 C69 -141.29(19) . . . . ?
C54 C53 B1 C61 159.44(18) . . . . ?
C58 C53 B1 C61 -25.1(3) . . . . ?
C50 C45 B1 C53 -73.0(2) . . . . ?
C46 C45 B1 C53 100.9(2) . . . . ?
C50 C45 B1 C69 165.67(19) . . . . ?
C46 C45 B1 C69 -20.4(3) . . . . ?
C50 C45 B1 C61 47.5(3) . . . . ?
C46 C45 B1 C61 -138.6(2) . . . . ?
C74 C69 B1 C53 27.4(3) . . . . ?
C70 C69 B1 C53 -161.20(18) . . . . ?
C74 C69 B1 C45 145.09(19) . . . . ?
C70 C69 B1 C45 -43.5(3) . . . . ?
C74 C69 B1 C61 -93.0(2) . . . . ?
C70 C69 B1 C61 78.3(2) . . . . ?
C66 C61 B1 C53 145.8(2) . . . . ?
C62 C61 B1 C53 -40.3(3) . . . . ?
C66 C61 B1 C45 29.6(3) . . . . ?
C62 C61 B1 C45 -156.44(18) . . . . ?
C66 C61 B1 C69 -94.3(2) . . . . ?
C62 C61 B1 C69 79.7(2) . . . . ?
