#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:09:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128068.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_7128068
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         'C32 H29 O P2 Ru, C32 H12 B F24'
_chemical_formula_sum            'C64 H41 B F24 O P2 Ru'
_chemical_formula_weight         1455.79
_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                109.8850(10)
_cell_angle_beta                 100.1500(10)
_cell_angle_gamma                94.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   12.97370(10)
_cell_length_b                   14.01970(10)
_cell_length_c                   18.0024(2)
_cell_measurement_reflns_used    68272
_cell_measurement_temperature    100.2(7)
_cell_measurement_theta_max      75.2430
_cell_measurement_theta_min      2.6620
_cell_volume                     2999.58(5)
_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      100.2(7)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_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  0.0713
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            171312
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.312
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55013
_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            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         11941
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0394
_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)+(0.0550P)²+2.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10563
_reflns_number_total             11941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MKV163A2
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_database_code               7128068
_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 0.501
_oxdiff_exptl_absorpt_empirical_full_max 1.731
_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 0.1744(2) 0.23994(19) 0.84037(16) 0.0307(5) Uani 1 1 d . . . . .
C2 C 0.0494(3) 0.2420(3) 0.96511(19) 0.0512(8) Uani 1 1 d . . . . .
H2 H 0.113861 0.269138 1.001520 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0157(3) 0.1364(2) 0.91687(18) 0.0427(7) Uani 1 1 d . . . . .
H3 H 0.053785 0.082483 0.915861 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0864(2) 0.1296(2) 0.87099(19) 0.0404(6) Uani 1 1 d . . . . .
H4 H -0.127806 0.069564 0.834295 0.048 Uiso 1 1 calc R U . . .
C5 C -0.1152(2) 0.2280(3) 0.8897(2) 0.0479(8) Uani 1 1 d . . . . .
H5 H -0.178512 0.244617 0.867431 0.058 Uiso 1 1 calc R U . . .
C6 C -0.0307(3) 0.2979(2) 0.9485(2) 0.0528(9) Uani 1 1 d . . . . .
H6 H -0.028989 0.368385 0.971943 0.063 Uiso 1 1 calc R U . . .
C7 C 0.12177(18) 0.07781(18) 0.67246(15) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.1716(2) 0.1043(2) 0.61887(17) 0.0334(6) Uani 1 1 d . . . . .
H8 H 0.140292 0.143557 0.591119 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2686(2) 0.0726(2) 0.60624(19) 0.0410(7) Uani 1 1 d . . . . .
H9 H 0.302215 0.091132 0.570604 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3145(2) 0.0136(2) 0.64673(18) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.379696 -0.006607 0.639076 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2642(2) -0.01560(19) 0.69841(17) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.294539 -0.057246 0.724216 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1691(2) 0.01668(19) 0.71212(16) 0.0298(5) Uani 1 1 d . . . . .
H12 H 0.136189 -0.002277 0.747913 0.036 Uiso 1 1 calc R U . . .
C13 C -0.10056(19) 0.01454(18) 0.65393(15) 0.0269(5) Uani 1 1 d . . . . .
C14 C -0.0801(2) -0.08099(19) 0.60643(16) 0.0315(5) Uani 1 1 d . . . . .
H14 H -0.011457 -0.090408 0.600309 0.038 Uiso 1 1 calc R U . . .
C15 C -0.1618(2) -0.1617(2) 0.56842(18) 0.0358(6) Uani 1 1 d . . . . .
H15 H -0.147392 -0.225493 0.537691 0.043 Uiso 1 1 calc R U . . .
C16 C -0.2646(2) -0.1486(2) 0.57564(17) 0.0352(6) Uani 1 1 d . . . . .
H16 H -0.319318 -0.202815 0.548990 0.042 Uiso 1 1 calc R U . . .
C17 C -0.2856(2) -0.0539(2) 0.62294(18) 0.0347(6) Uani 1 1 d . . . . .
H17 H -0.354594 -0.044613 0.628200 0.042 Uiso 1 1 calc R U . . .
C18 C -0.2039(2) 0.0267(2) 0.66231(17) 0.0318(5) Uani 1 1 d . . . . .
H18 H -0.218255 0.089631 0.694689 0.038 Uiso 1 1 calc R U . . .
C19 C -0.03720(19) 0.20476(19) 0.63887(16) 0.0293(5) Uani 1 1 d . . . . .
H19A H -0.018436 0.176098 0.586702 0.035 Uiso 1 1 calc R U . . .
H19B H -0.113305 0.203635 0.629732 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0177(2) 0.31540(19) 0.68173(16) 0.0300(5) Uani 1 1 d . . . . .
H20A H -0.016977 0.359194 0.656613 0.036 Uiso 1 1 calc R U . . .
H20B H 0.090827 0.319439 0.676465 0.036 Uiso 1 1 calc R U . . .
C21 C 0.11126(19) 0.47416(19) 0.83704(17) 0.0315(5) Uani 1 1 d . . . . .
C22 C 0.1700(2) 0.4967(2) 0.91441(18) 0.0346(6) Uani 1 1 d . . . . .
H22 H 0.163602 0.450206 0.940422 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2387(2) 0.5884(2) 0.9538(2) 0.0399(7) Uani 1 1 d . . . . .
H23 H 0.277593 0.603142 1.005922 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2491(2) 0.6575(2) 0.9151(2) 0.0414(7) Uani 1 1 d . . . . .
H24 H 0.294283 0.719105 0.941559 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1921(2) 0.6349(2) 0.8371(2) 0.0441(7) Uani 1 1 d . . . . .
H25 H 0.199758 0.681076 0.810999 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1235(2) 0.5436(2) 0.79772(19) 0.0374(6) Uani 1 1 d . . . . .
H26 H 0.085751 0.528550 0.745190 0.045 Uiso 1 1 calc R U . . .
C27 C -0.11236(19) 0.41304(19) 0.79307(16) 0.0301(5) Uani 1 1 d . . . . .
C28 C -0.1162(2) 0.5172(2) 0.82740(18) 0.0338(6) Uani 1 1 d . . . . .
H28 H -0.054100 0.562419 0.854343 0.041 Uiso 1 1 calc R U . . .
C29 C -0.2125(2) 0.5543(2) 0.82166(19) 0.0395(6) Uani 1 1 d . . . . .
H29 H -0.214354 0.624160 0.845111 0.047 Uiso 1 1 calc R U . . .
C30 C -0.3050(2) 0.4889(2) 0.78181(19) 0.0410(7) Uani 1 1 d . . . . .
H30 H -0.368717 0.514836 0.775768 0.049 Uiso 1 1 calc R U . . .
C31 C -0.3032(2) 0.3841(3) 0.7506(2) 0.0492(8) Uani 1 1 d . . . . .
H31 H -0.365871 0.339131 0.725646 0.059 Uiso 1 1 calc R U . . .
C32 C -0.2073(2) 0.3469(2) 0.7567(2) 0.0442(7) Uani 1 1 d . . . . .
H32 H -0.206252 0.276566 0.736301 0.053 Uiso 1 1 calc R U . . .
C33 C 0.48358(18) 0.86863(18) 0.80136(15) 0.0241(5) Uani 1 1 d . . . . .
C34 C 0.41491(18) 0.88519(18) 0.85475(15) 0.0254(5) Uani 1 1 d . . . . .
H34 H 0.381998 0.829069 0.862359 0.030 Uiso 1 1 calc R U . . .
C35 C 0.39382(18) 0.98322(19) 0.89726(15) 0.0266(5) Uani 1 1 d . . . . .
C36 C 0.44177(19) 1.06871(18) 0.88796(16) 0.0276(5) Uani 1 1 d . . . . .
H36 H 0.427935 1.133939 0.915952 0.033 Uiso 1 1 calc R U . . .
C37 C 0.51109(18) 1.05454(18) 0.83573(15) 0.0262(5) Uani 1 1 d . . . . .
C38 C 0.53153(18) 0.95694(17) 0.79359(15) 0.0245(5) Uani 1 1 d . . . . .
H38 H 0.578447 0.949904 0.759143 0.029 Uiso 1 1 calc R U . . .
C39 C 0.3137(2) 0.99385(19) 0.94863(17) 0.0314(5) Uani 1 1 d . . . . .
C40 C 0.5622(2) 1.14630(19) 0.82461(18) 0.0331(6) Uani 1 1 d . . . . .
C41 C 0.61213(18) 0.74077(17) 0.72234(15) 0.0245(5) Uani 1 1 d . . . . .
C42 C 0.70509(19) 0.79743(18) 0.77717(16) 0.0263(5) Uani 1 1 d . . . . .
H42 H 0.699995 0.851400 0.823263 0.032 Uiso 1 1 calc R U . . .
C43 C 0.80524(19) 0.77497(19) 0.76439(16) 0.0292(5) Uani 1 1 d . . . . .
C44 C 0.8161(2) 0.6954(2) 0.69687(17) 0.0326(6) Uani 1 1 d . . . . .
H44 H 0.882794 0.680853 0.688328 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7252(2) 0.6374(2) 0.64183(17) 0.0327(6) Uani 1 1 d . . . . .
C46 C 0.6256(2) 0.66020(18) 0.65472(16) 0.0283(5) Uani 1 1 d . . . . .
H46 H 0.565964 0.620425 0.617028 0.034 Uiso 1 1 calc R U . . .
C47 C 0.9034(2) 0.8344(2) 0.82465(19) 0.0369(6) Uani 1 1 d . . . . .
C48 C 0.7355(2) 0.5498(2) 0.5698(2) 0.0437(7) Uani 1 1 d . . . . .
C49 C 0.46782(18) 0.66452(17) 0.77522(15) 0.0239(5) Uani 1 1 d . . . . .
C50 C 0.51555(18) 0.67732(18) 0.85457(15) 0.0256(5) Uani 1 1 d . . . . .
H50 H 0.552656 0.740968 0.888616 0.031 Uiso 1 1 calc R U . . .
C51 C 0.50941(19) 0.59809(19) 0.88432(16) 0.0273(5) Uani 1 1 d . . . . .
C52 C 0.4516(2) 0.50306(19) 0.83703(16) 0.0293(5) Uani 1 1 d . . . . .
H52 H 0.445343 0.450803 0.857511 0.035 Uiso 1 1 calc R U . . .
C53 C 0.40348(19) 0.48859(18) 0.75828(16) 0.0285(5) Uani 1 1 d . . . . .
C54 C 0.41240(18) 0.56708(18) 0.72746(16) 0.0269(5) Uani 1 1 d . . . . .
H54 H 0.380716 0.554305 0.673836 0.032 Uiso 1 1 calc R U . . .
C55 C 0.5706(2) 0.6168(2) 0.96742(17) 0.0339(6) Uani 1 1 d . . . . .
C56 C 0.3467(2) 0.3854(2) 0.70320(18) 0.0378(6) Uani 1 1 d D U . . .
C57 C 0.40645(18) 0.74262(17) 0.65770(15) 0.0242(5) Uani 1 1 d . . . . .
C58 C 0.29827(19) 0.71390(18) 0.64899(16) 0.0265(5) Uani 1 1 d . . . . .
H58 H 0.275608 0.693847 0.688362 0.032 Uiso 1 1 calc R U . . .
C59 C 0.22319(19) 0.71423(18) 0.58347(16) 0.0287(5) Uani 1 1 d . . . . .
C60 C 0.25322(19) 0.74541(18) 0.52440(16) 0.0286(5) Uani 1 1 d . . . . .
H60 H 0.203142 0.746417 0.480909 0.034 Uiso 1 1 calc R U . . .
C61 C 0.36009(19) 0.77517(18) 0.53169(15) 0.0274(5) Uani 1 1 d . . . . .
C62 C 0.43457(19) 0.77282(17) 0.59692(15) 0.0259(5) Uani 1 1 d . . . . .
H62 H 0.505764 0.792143 0.599981 0.031 Uiso 1 1 calc R U . . .
C63 C 0.1091(2) 0.6824(2) 0.57951(18) 0.0357(6) Uani 1 1 d . . . . .
C64 C 0.3988(2) 0.8119(2) 0.47174(17) 0.0350(6) Uani 1 1 d . . . . .
P1 P 0.00234(5) 0.12621(4) 0.70020(4) 0.02431(13) Uani 1 1 d . . . . .
P2 P 0.01237(5) 0.36018(4) 0.78981(4) 0.02670(14) Uani 1 1 d . . . . .
Ru1 Ru 0.02819(2) 0.22715(2) 0.83601(2) 0.02635(7) Uani 1 1 d . . . . .
B1 B 0.4929(2) 0.7546(2) 0.73987(17) 0.0234(5) Uani 1 1 d . . . . .
F1 F 0.3157(2) 1.08835(15) 0.99843(16) 0.0825(8) Uani 1 1 d . . . . .
F2 F 0.32414(17) 0.93735(17) 0.99488(14) 0.0632(6) Uani 1 1 d . . . . .
F3 F 0.21571(14) 0.9633(2) 0.90464(13) 0.0733(7) Uani 1 1 d . . . . .
F4 F 0.49274(14) 1.20560(13) 0.80775(13) 0.0501(5) Uani 1 1 d . . . . .
F5 F 0.63071(14) 1.20817(13) 0.89216(12) 0.0517(5) Uani 1 1 d . . . . .
F6 F 0.61637(17) 1.12312(13) 0.76616(13) 0.0582(5) Uani 1 1 d . . . . .
F7 F 0.96237(15) 0.88945(15) 0.79586(12) 0.0568(5) Uani 1 1 d . . . . .
F8 F 0.96621(15) 0.77338(15) 0.84776(15) 0.0696(7) Uani 1 1 d . . . . .
F9 F 0.88464(14) 0.90085(16) 0.89255(12) 0.0554(5) Uani 1 1 d . . . . .
F10 F 0.7558(5) 0.5760(2) 0.5118(2) 0.172(2) Uani 1 1 d . . . . .
F11 F 0.8121(3) 0.4989(2) 0.5850(2) 0.1251(14) Uani 1 1 d . . . . .
F12 F 0.6529(2) 0.4802(2) 0.5381(2) 0.1097(12) Uani 1 1 d . . . . .
F13 F 0.66318(14) 0.67843(15) 0.98440(11) 0.0503(4) Uani 1 1 d . . . . .
F14 F 0.59521(15) 0.53126(13) 0.97866(11) 0.0472(4) Uani 1 1 d . . . . .
F15 F 0.51982(14) 0.66312(13) 1.02562(10) 0.0432(4) Uani 1 1 d . . . . .
F16 F 0.2615(3) 0.3918(2) 0.64947(17) 0.0567(10) Uani 0.785(8) 1 d D U P A 1
F17 F 0.3015(3) 0.3346(3) 0.7429(2) 0.0594(11) Uani 0.785(8) 1 d D U P A 1
F18 F 0.4045(3) 0.3287(3) 0.6614(4) 0.094(2) Uani 0.785(8) 1 d D U P A 1
F16' F 0.2693(10) 0.3529(12) 0.7219(11) 0.071(4) Uani 0.215(8) 1 d D U P A 2
F17' F 0.4144(9) 0.3131(8) 0.7083(9) 0.058(3) Uani 0.215(8) 1 d D U P A 2
F18' F 0.3348(14) 0.3703(7) 0.6259(6) 0.071(5) Uani 0.215(8) 1 d D U P A 2
F19 F 0.09018(14) 0.58882(15) 0.58052(16) 0.0651(6) Uani 1 1 d . . . . .
F20 F 0.07505(15) 0.74278(16) 0.64300(14) 0.0615(5) Uani 1 1 d . . . . .
F21 F 0.04475(14) 0.6854(2) 0.51474(14) 0.0759(7) Uani 1 1 d . . . . .
F22 F 0.32092(13) 0.82021(15) 0.41564(11) 0.0472(4) Uani 1 1 d . . . . .
F23 F 0.45785(16) 0.90485(15) 0.50659(12) 0.0570(5) Uani 1 1 d . . . . .
F24 F 0.46047(17) 0.75051(17) 0.43215(12) 0.0609(5) Uani 1 1 d . . . . .
O1 O 0.26372(14) 0.24545(16) 0.84685(13) 0.0429(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'
P P 0.2955 0.4335 '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'
F F 0.0727 0.0534 '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'
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 Ru1 175.7(2) . . ?
C6 C2 C3 108.6(3) . . ?
C6 C2 Ru1 71.76(19) . . ?
C3 C2 Ru1 72.43(17) . . ?
C6 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Ru1 C2 H2 121.8 . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 Ru1 71.94(16) . . ?
C2 C3 Ru1 70.45(17) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Ru1 C3 H3 122.7 . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 Ru1 71.25(16) . . ?
C3 C4 Ru1 71.62(16) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Ru1 C4 H4 123.2 . . ?
C4 C5 C6 107.9(3) . . ?
C4 C5 Ru1 72.49(17) . . ?
C6 C5 Ru1 70.98(17) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Ru1 C5 H5 122.2 . . ?
C2 C6 C5 107.8(3) . . ?
C2 C6 Ru1 71.69(18) . . ?
C5 C6 Ru1 72.02(18) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
Ru1 C6 H6 121.9 . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 P1 123.31(18) . . ?
C12 C7 P1 117.7(2) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 118.9(2) . . ?
C18 C13 P1 118.85(19) . . ?
C14 C13 P1 122.15(19) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 P1 110.62(17) . . ?
C20 C19 H19A 109.5 . . ?
P1 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 P2 110.22(18) . . ?
C19 C20 H20A 109.6 . . ?
P2 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
P2 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 P2 120.3(2) . . ?
C26 C21 P2 120.3(2) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 118.4(2) . . ?
C28 C27 P2 122.6(2) . . ?
C32 C27 P2 118.9(2) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 121.1(3) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C34 C33 C38 115.7(2) . . ?
C34 C33 B1 122.7(2) . . ?
C38 C33 B1 120.7(2) . . ?
C33 C34 C35 122.4(2) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 C39 120.2(2) . . ?
C34 C35 C39 119.2(2) . . ?
C35 C36 C37 118.3(2) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C38 120.9(2) . . ?
C36 C37 C40 118.6(2) . . ?
C38 C37 C40 120.5(2) . . ?
C37 C38 C33 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
F1 C39 F3 106.4(2) . . ?
F1 C39 F2 105.6(3) . . ?
F3 C39 F2 104.7(2) . . ?
F1 C39 C35 113.9(2) . . ?
F3 C39 C35 112.1(2) . . ?
F2 C39 C35 113.4(2) . . ?
F6 C40 F4 106.8(2) . . ?
F6 C40 F5 106.3(2) . . ?
F4 C40 F5 104.8(2) . . ?
F6 C40 C37 113.6(2) . . ?
F4 C40 C37 112.7(2) . . ?
F5 C40 C37 112.0(2) . . ?
C46 C41 C42 116.1(2) . . ?
C46 C41 B1 119.8(2) . . ?
C42 C41 B1 123.6(2) . . ?
C43 C42 C41 121.8(2) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 C47 118.1(2) . . ?
C42 C43 C47 121.0(2) . . ?
C43 C44 C45 118.5(2) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 C48 119.2(2) . . ?
C46 C45 C48 120.4(3) . . ?
C45 C46 C41 122.4(2) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
F7 C47 F9 105.7(2) . . ?
F7 C47 F8 106.0(2) . . ?
F9 C47 F8 105.9(3) . . ?
F7 C47 C43 112.7(2) . . ?
F9 C47 C43 113.7(2) . . ?
F8 C47 C43 112.2(2) . . ?
F10 C48 F12 105.5(4) . . ?
F10 C48 F11 104.4(4) . . ?
F12 C48 F11 103.8(3) . . ?
F10 C48 C45 113.8(3) . . ?
F12 C48 C45 114.8(3) . . ?
F11 C48 C45 113.4(3) . . ?
C50 C49 C54 115.9(2) . . ?
C50 C49 B1 119.7(2) . . ?
C54 C49 B1 123.8(2) . . ?
C51 C50 C49 122.2(2) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C52 C51 C50 121.1(2) . . ?
C52 C51 C55 120.8(2) . . ?
C50 C51 C55 118.1(2) . . ?
C53 C52 C51 117.7(2) . . ?
C53 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
C52 C53 C54 121.3(2) . . ?
C52 C53 C56 119.7(2) . . ?
C54 C53 C56 119.0(2) . . ?
C53 C54 C49 121.7(2) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?
F14 C55 F15 106.3(2) . . ?
F14 C55 F13 106.1(2) . . ?
F15 C55 F13 105.6(2) . . ?
F14 C55 C51 113.2(2) . . ?
F15 C55 C51 113.4(2) . . ?
F13 C55 C51 111.5(2) . . ?
F16' C56 F18' 114.6(10) . . ?
F18 C56 F17 109.4(4) . . ?
F18 C56 F16 106.6(4) . . ?
F17 C56 F16 102.0(3) . . ?
F16' C56 F17' 101.5(9) . . ?
F18' C56 F17' 99.4(8) . . ?
F16' C56 C53 116.6(7) . . ?
F18 C56 C53 113.8(3) . . ?
F18' C56 C53 114.3(5) . . ?
F17 C56 C53 112.2(3) . . ?
F16 C56 C53 112.1(2) . . ?
F17' C56 C53 107.6(5) . . ?
C62 C57 C58 115.7(2) . . ?
C62 C57 B1 121.8(2) . . ?
C58 C57 B1 122.0(2) . . ?
C59 C58 C57 122.4(2) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C58 120.7(2) . . ?
C60 C59 C63 120.8(2) . . ?
C58 C59 C63 118.5(2) . . ?
C59 C60 C61 118.3(2) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.4(2) . . ?
C60 C61 C64 121.7(2) . . ?
C62 C61 C64 117.9(2) . . ?
C61 C62 C57 122.5(2) . . ?
C61 C62 H62 118.7 . . ?
C57 C62 H62 118.7 . . ?
F19 C63 F21 107.2(3) . . ?
F19 C63 F20 104.8(2) . . ?
F21 C63 F20 105.7(2) . . ?
F19 C63 C59 112.9(2) . . ?
F21 C63 C59 113.4(2) . . ?
F20 C63 C59 112.2(2) . . ?
F24 C64 F22 106.7(2) . . ?
F24 C64 F23 105.5(2) . . ?
F22 C64 F23 106.0(2) . . ?
F24 C64 C61 112.4(2) . . ?
F22 C64 C61 113.4(2) . . ?
F23 C64 C61 112.3(2) . . ?
C7 P1 C13 104.41(11) . . ?
C7 P1 C19 106.48(12) . . ?
C13 P1 C19 101.66(11) . . ?
C7 P1 Ru1 112.86(8) . . ?
C13 P1 Ru1 121.19(9) . . ?
C19 P1 Ru1 108.88(9) . . ?
C21 P2 C27 102.83(11) . . ?
C21 P2 C20 104.66(12) . . ?
C27 P2 C20 104.06(12) . . ?
C21 P2 Ru1 118.46(9) . . ?
C27 P2 Ru1 115.90(9) . . ?
C20 P2 Ru1 109.46(8) . . ?
C1 Ru1 C2 93.01(12) . . ?
C1 Ru1 C6 119.46(13) . . ?
C2 Ru1 C6 36.55(14) . . ?
C1 Ru1 C5 154.08(13) . . ?
C2 Ru1 C5 61.23(13) . . ?
C6 Ru1 C5 37.00(13) . . ?
C1 Ru1 C3 100.65(11) . . ?
C2 Ru1 C3 37.12(12) . . ?
C6 Ru1 C3 61.54(13) . . ?
C5 Ru1 C3 61.15(12) . . ?
C1 Ru1 C4 135.03(11) . . ?
C2 Ru1 C4 61.02(12) . . ?
C6 Ru1 C4 61.06(12) . . ?
C5 Ru1 C4 36.26(11) . . ?
C3 Ru1 C4 36.44(11) . . ?
C1 Ru1 P2 91.25(8) . . ?
C2 Ru1 P2 124.94(10) . . ?
C6 Ru1 P2 96.77(9) . . ?
C5 Ru1 P2 101.14(9) . . ?
C3 Ru1 P2 158.26(9) . . ?
C4 Ru1 P2 133.56(8) . . ?
C1 Ru1 P1 88.32(8) . . ?
C2 Ru1 P1 150.34(10) . . ?
C6 Ru1 P1 152.06(10) . . ?
C5 Ru1 P1 115.24(10) . . ?
C3 Ru1 P1 113.62(9) . . ?
C4 Ru1 P1 98.02(8) . . ?
P2 Ru1 P1 84.61(2) . . ?
C33 B1 C49 113.0(2) . . ?
C33 B1 C57 102.61(18) . . ?
C49 B1 C57 112.58(19) . . ?
C33 B1 C41 114.02(19) . . ?
C49 B1 C41 103.08(18) . . ?
C57 B1 C41 111.9(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 O1 1.138(3) . ?
C1 Ru1 1.877(3) . ?
C2 C6 1.397(5) . ?
C2 C3 1.426(5) . ?
C2 Ru1 2.227(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(4) . ?
C3 Ru1 2.253(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(4) . ?
C4 Ru1 2.257(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.418(5) . ?
C5 Ru1 2.241(3) . ?
C5 H5 0.9300 . ?
C6 Ru1 2.227(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 C12 1.400(3) . ?
C7 P1 1.818(2) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.392(4) . ?
C13 C14 1.396(4) . ?
C13 P1 1.828(2) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.529(3) . ?
C19 P1 1.845(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 P2 1.846(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.383(4) . ?
C21 C26 1.400(4) . ?
C21 P2 1.821(3) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.388(4) . ?
C27 C32 1.393(4) . ?
C27 P2 1.830(3) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.397(4) . ?
C33 C38 1.406(3) . ?
C33 B1 1.633(4) . ?
C34 C35 1.401(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(3) . ?
C35 C39 1.492(4) . ?
C36 C37 1.389(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(3) . ?
C37 C40 1.494(3) . ?
C38 H38 0.9300 . ?
C39 F1 1.319(3) . ?
C39 F3 1.327(3) . ?
C39 F2 1.328(3) . ?
C40 F6 1.329(3) . ?
C40 F4 1.334(3) . ?
C40 F5 1.345(3) . ?
C41 C46 1.399(4) . ?
C41 C42 1.403(3) . ?
C41 B1 1.644(3) . ?
C42 C43 1.399(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(4) . ?
C43 C47 1.495(4) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(4) . ?
C45 C48 1.486(4) . ?
C46 H46 0.9300 . ?
C47 F7 1.333(3) . ?
C47 F9 1.336(4) . ?
C47 F8 1.339(3) . ?
C48 F10 1.280(4) . ?
C48 F12 1.296(4) . ?
C48 F11 1.308(4) . ?
C49 C50 1.398(3) . ?
C49 C54 1.401(3) . ?
C49 B1 1.633(3) . ?
C50 C51 1.391(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(4) . ?
C51 C55 1.490(4) . ?
C52 C53 1.384(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.397(3) . ?
C53 C56 1.494(4) . ?
C54 H54 0.9300 . ?
C55 F14 1.334(3) . ?
C55 F15 1.340(3) . ?
C55 F13 1.350(3) . ?
C56 F16' 1.218(12) . ?
C56 F18 1.281(4) . ?
C56 F18' 1.313(10) . ?
C56 F17 1.340(4) . ?
C56 F16 1.364(4) . ?
C56 F17' 1.405(9) . ?
C57 C62 1.394(3) . ?
C57 C58 1.398(3) . ?
C57 B1 1.641(3) . ?
C58 C59 1.393(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.382(4) . ?
C59 C63 1.497(4) . ?
C60 C61 1.388(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.395(3) . ?
C61 C64 1.488(4) . ?
C62 H62 0.9300 . ?
C63 F19 1.324(3) . ?
C63 F21 1.324(3) . ?
C63 F20 1.339(4) . ?
C64 F24 1.331(3) . ?
C64 F22 1.339(3) . ?
C64 F23 1.345(3) . ?
P1 Ru1 2.3195(7) . ?
P2 Ru1 2.2941(6) . ?
