#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:09:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128067.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_7128067
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
'C92 H80 Fe2 P4 Ru2, 2(C32 H12 B F24), 2(C H Cl3)'
_chemical_formula_sum            'C158 H106 B2 Cl6 F48 Fe2 P4 Ru2'
_chemical_formula_weight         3588.46
_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                115.156(3)
_cell_angle_beta                 99.515(3)
_cell_angle_gamma                97.565(2)
_cell_formula_units_Z            1
_cell_length_a                   14.9101(5)
_cell_length_b                   16.8933(5)
_cell_length_c                   17.7738(6)
_cell_measurement_reflns_used    13745
_cell_measurement_temperature    169.9(2)
_cell_measurement_theta_max      27.6450
_cell_measurement_theta_min      3.3650
_cell_volume                     3892.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      169.9(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38044
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.269
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'green brown'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         14378
_refine_ls_number_restraints     1375
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0532
_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)+(0.0590P)²+2.0019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10712
_reflns_number_total             14378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MK-W-132B-F2-170
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_original_cell_volume        3892.9(2)
_cod_database_code               7128067
_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 0.964
_oxdiff_exptl_absorpt_empirical_full_max 1.045
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area 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 0.1093(2) 0.5017(2) 0.3285(2) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.1384(2) 0.5107(2) 0.4060(2) 0.0308(7) Uani 1 1 d . . . . .
C3 C 0.0672(2) 0.5054(2) 0.45505(19) 0.0296(7) Uani 1 1 d . . . . .
C4 C 0.0487(2) 0.4337(2) 0.4727(2) 0.0329(8) Uani 1 1 d . . . . .
H4 H 0.081280 0.388462 0.454222 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0173(2) 0.5717(2) 0.4828(2) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.028423 0.620368 0.471154 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2376(3) 0.5237(2) 0.4463(2) 0.0386(8) Uani 1 1 d . . . . .
C7 C 0.3156(3) 0.5592(3) 0.4256(3) 0.0531(10) Uani 1 1 d . . . . .
H7 H 0.313943 0.578740 0.383826 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3972(3) 0.5597(3) 0.4802(3) 0.0652(12) Uani 1 1 d . . . . .
H8 H 0.458340 0.579713 0.480275 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3702(3) 0.5251(3) 0.5337(3) 0.0605(11) Uani 1 1 d . . . . .
H9 H 0.410131 0.517802 0.575236 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2726(3) 0.5032(2) 0.5142(2) 0.0473(9) Uani 1 1 d . . . . .
H10 H 0.236550 0.479322 0.540809 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2793(9) 0.7576(8) 0.5662(6) 0.049(3) Uani 0.442(14) 1 d G . P A 1
H11 H 0.251657 0.769063 0.522105 0.058 Uiso 0.442(14) 1 calc R U P A 1
C12 C 0.3766(7) 0.7762(8) 0.6024(9) 0.053(3) Uani 0.442(14) 1 d G . P A 1
H12 H 0.423876 0.801941 0.586040 0.063 Uiso 0.442(14) 1 calc R U P A 1
C13 C 0.3889(7) 0.7486(9) 0.6678(7) 0.050(4) Uani 0.442(14) 1 d G . P A 1
H13 H 0.445782 0.753071 0.701825 0.059 Uiso 0.442(14) 1 calc R U P A 1
C14 C 0.2993(11) 0.7130(7) 0.6721(5) 0.047(3) Uani 0.442(14) 1 d G . P A 1
H14 H 0.287101 0.689990 0.709450 0.056 Uiso 0.442(14) 1 calc R U P A 1
C15 C 0.2315(4) 0.7185(6) 0.6093(8) 0.038(3) Uani 0.442(14) 1 d G . P A 1
H15 H 0.167125 0.699873 0.598376 0.046 Uiso 0.442(14) 1 calc R U P A 1
C16 C 0.1895(3) 0.5868(2) 0.2166(3) 0.0467(9) Uani 1 1 d . . . . .
H16 H 0.250681 0.598099 0.247018 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1498(4) 0.5216(3) 0.1322(3) 0.0676(13) Uani 1 1 d . . . . .
H17 H 0.179796 0.482241 0.096031 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0567(4) 0.5265(3) 0.1119(3) 0.0729(14) Uani 1 1 d . . . . .
H18 H 0.013613 0.490547 0.059617 0.087 Uiso 1 1 calc R U . . .
C19 C 0.0396(3) 0.5948(3) 0.1837(3) 0.0573(11) Uani 1 1 d . . . . .
H19 H -0.016878 0.612086 0.187630 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1216(3) 0.6320(2) 0.2477(3) 0.0421(9) Uani 1 1 d . . . . .
H20 H 0.129980 0.679108 0.302192 0.050 Uiso 1 1 calc R U . . .
C21 C -0.1536(3) 0.4732(2) 0.2471(2) 0.0422(8) Uani 1 1 d . . . . .
C22 C -0.1251(3) 0.5636(3) 0.3045(2) 0.0456(9) Uani 1 1 d . . . . .
H22 H -0.062503 0.592175 0.319805 0.055 Uiso 1 1 calc R U . . .
C23 C -0.1885(3) 0.6120(3) 0.3395(3) 0.0591(11) Uani 1 1 d . . . . .
H23 H -0.168585 0.672610 0.378525 0.071 Uiso 1 1 calc R U . . .
C24 C -0.2806(3) 0.5699(4) 0.3162(3) 0.0661(12) Uani 1 1 d . . . . .
H24 H -0.323763 0.602215 0.338783 0.079 Uiso 1 1 calc R U . . .
C25 C -0.3097(3) 0.4802(4) 0.2594(4) 0.0714(13) Uani 1 1 d . . . . .
H25 H -0.372395 0.451994 0.244719 0.086 Uiso 1 1 calc R U . . .
C26 C -0.2480(3) 0.4319(3) 0.2243(3) 0.0589(11) Uani 1 1 d . . . . .
H26 H -0.268832 0.371408 0.185219 0.071 Uiso 1 1 calc R U . . .
C27 C -0.1407(3) 0.3437(2) 0.0864(2) 0.0452(9) Uani 1 1 d . . . . .
C28 C -0.1701(3) 0.3878(3) 0.0403(3) 0.0663(13) Uani 1 1 d . . . . .
H28 H -0.156419 0.450261 0.066500 0.080 Uiso 1 1 calc R U . . .
C29 C -0.2196(4) 0.3401(3) -0.0442(3) 0.0876(18) Uani 1 1 d . . . . .
H29 H -0.239927 0.370326 -0.074577 0.105 Uiso 1 1 calc R U . . .
C30 C -0.2388(4) 0.2481(3) -0.0835(3) 0.0898(19) Uani 1 1 d . . . . .
H30 H -0.270955 0.215973 -0.140928 0.108 Uiso 1 1 calc R U . . .
C31 C -0.2106(4) 0.2031(3) -0.0383(3) 0.0761(15) Uani 1 1 d . . . . .
H31 H -0.224067 0.140697 -0.064946 0.091 Uiso 1 1 calc R U . . .
C32 C -0.1626(3) 0.2508(2) 0.0463(2) 0.0529(11) Uani 1 1 d . . . . .
H32 H -0.144625 0.220260 0.077073 0.064 Uiso 1 1 calc R U . . .
C33 C -0.0590(3) 0.3290(2) 0.2385(2) 0.0391(8) Uani 1 1 d . . . . .
H33A H -0.045822 0.359587 0.300563 0.047 Uiso 1 1 calc R U . . .
H33B H -0.116862 0.284010 0.217203 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0201(3) 0.2832(2) 0.2113(3) 0.0450(9) Uani 1 1 d . . . . .
H34A H -0.006387 0.224995 0.162032 0.054 Uiso 1 1 calc R U . . .
H34B H 0.052005 0.273367 0.257618 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2216(3) 0.3495(2) 0.2353(2) 0.0412(8) Uani 1 1 d . . . . .
C36 C 0.2957(3) 0.3868(3) 0.2145(3) 0.0648(12) Uani 1 1 d . . . . .
H36 H 0.284303 0.410732 0.176431 0.078 Uiso 1 1 calc R U . . .
C37 C 0.3860(4) 0.3891(4) 0.2490(4) 0.0832(15) Uani 1 1 d . . . . .
H37 H 0.435206 0.414419 0.234334 0.100 Uiso 1 1 calc R U . . .
C38 C 0.4030(4) 0.3544(3) 0.3048(4) 0.0877(17) Uani 1 1 d . . . . .
H38 H 0.464045 0.355094 0.327808 0.105 Uiso 1 1 calc R U . . .
C39 C 0.3307(4) 0.3184(3) 0.3270(4) 0.0886(17) Uani 1 1 d . . . . .
H39 H 0.342992 0.295496 0.365950 0.106 Uiso 1 1 calc R U . . .
C40 C 0.2396(3) 0.3154(3) 0.2925(3) 0.0636(12) Uani 1 1 d . . . . .
H40 H 0.190765 0.290577 0.307929 0.076 Uiso 1 1 calc R U . . .
C41 C 0.0999(3) 0.2779(2) 0.0700(2) 0.0485(10) Uani 1 1 d . . . . .
C42 C 0.0459(3) 0.2899(3) 0.0066(2) 0.0519(10) Uani 1 1 d . . . . .
H42 H 0.013456 0.335505 0.021585 0.062 Uiso 1 1 calc R U . . .
C43 C 0.0393(4) 0.2353(3) -0.0790(3) 0.0693(13) Uani 1 1 d . . . . .
H43 H 0.002097 0.243598 -0.121265 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0872(5) 0.1695(3) -0.1008(3) 0.0835(16) Uani 1 1 d . . . . .
H44 H 0.083760 0.133304 -0.158295 0.100 Uiso 1 1 calc R U . . .
C45 C 0.1399(5) 0.1561(3) -0.0399(4) 0.099(2) Uani 1 1 d . . . . .
H45 H 0.171774 0.110044 -0.055850 0.118 Uiso 1 1 calc R U . . .
C46 C 0.1472(4) 0.2106(3) 0.0469(3) 0.0761(15) Uani 1 1 d . . . . .
H46 H 0.183980 0.201250 0.088702 0.091 Uiso 1 1 calc R U . . .
C47 C -0.3274(2) -0.1944(2) 0.2472(2) 0.0381(8) Uani 1 1 d . . . . .
C48 C -0.2864(3) -0.2471(2) 0.1850(2) 0.0380(8) Uani 1 1 d . . . . .
H48 H -0.232213 -0.220540 0.177392 0.046 Uiso 1 1 calc R U . . .
C49 C -0.3239(3) -0.3385(2) 0.1335(2) 0.0397(8) Uani 1 1 d . . . . .
C50 C -0.4050(3) -0.3800(2) 0.1408(2) 0.0424(9) Uani 1 1 d . . . . .
H50 H -0.429642 -0.441203 0.106747 0.051 Uiso 1 1 calc R U . . .
C51 C -0.4487(3) -0.3285(2) 0.2002(2) 0.0418(8) Uani 1 1 d . . . . .
C52 C -0.4107(3) -0.2381(2) 0.2518(2) 0.0416(9) Uani 1 1 d . . . . .
H52 H -0.442063 -0.205050 0.291157 0.050 Uiso 1 1 calc R U . . .
C53 C -0.2726(3) -0.3907(3) 0.0704(3) 0.0582(11) Uani 1 1 d . . . . .
C54 C -0.5364(3) -0.3711(3) 0.2106(3) 0.0597(11) Uani 1 1 d . . . . .
C55 C -0.3118(2) -0.0612(2) 0.4034(2) 0.0378(8) Uani 1 1 d . . . . .
C56 C -0.3328(3) 0.0188(2) 0.4550(2) 0.0423(9) Uani 1 1 d . . . . .
H56 H -0.336772 0.061100 0.434808 0.051 Uiso 1 1 calc R U . . .
C57 C -0.3482(3) 0.0386(2) 0.5352(3) 0.0466(9) Uani 1 1 d . . . . .
C58 C -0.3433(3) -0.0230(3) 0.5666(3) 0.0516(10) Uani 1 1 d . . . . .
H58 H -0.353878 -0.010600 0.620172 0.062 Uiso 1 1 calc R U . . .
C59 C -0.3223(3) -0.1030(3) 0.5172(3) 0.0489(9) Uani 1 1 d . . . . .
C60 C -0.3052(3) -0.1202(2) 0.4390(3) 0.0448(9) Uani 1 1 d . . . . .
H60 H -0.288382 -0.173789 0.408139 0.054 Uiso 1 1 calc R U . . .
C61 C -0.3687(4) 0.1260(3) 0.5874(3) 0.0633(12) Uani 1 1 d . . . . .
C62 C -0.3220(3) -0.1728(3) 0.5478(3) 0.0639(11) Uani 1 1 d D . . . .
C63 C -0.3338(3) -0.0354(2) 0.2598(2) 0.0401(8) Uani 1 1 d . . . . .
C64 C -0.2883(3) -0.0028(2) 0.2131(3) 0.0511(10) Uani 1 1 d . . . . .
H64 H -0.226886 -0.007625 0.212845 0.061 Uiso 1 1 calc R U . . .
C65 C -0.3303(3) 0.0364(3) 0.1670(3) 0.0520(10) Uani 1 1 d . . . . .
C66 C -0.4219(3) 0.0425(3) 0.1636(3) 0.0522(10) Uani 1 1 d . . . . .
H66 H -0.450576 0.068655 0.132457 0.063 Uiso 1 1 calc R U . . .
C67 C -0.4700(3) 0.0088(2) 0.2074(2) 0.0457(9) Uani 1 1 d . . . . .
C68 C -0.4265(3) -0.0283(2) 0.2554(2) 0.0427(9) Uani 1 1 d . . . . .
H68 H -0.460138 -0.049133 0.285602 0.051 Uiso 1 1 calc R U . . .
C69 C -0.2759(4) 0.0723(3) 0.1210(3) 0.0714(12) Uani 1 1 d D . . . .
C70 C -0.5701(3) 0.0133(3) 0.2028(3) 0.0601(10) Uani 1 1 d D . . . .
C71 C -0.1720(3) -0.0544(2) 0.3363(3) 0.0446(9) Uani 1 1 d . . . . .
C72 C -0.1113(3) -0.1104(2) 0.3358(3) 0.0462(9) Uani 1 1 d . . . . .
H72 H -0.136152 -0.171063 0.316727 0.055 Uiso 1 1 calc R U . . .
C73 C -0.0152(3) -0.0791(3) 0.3626(3) 0.0629(13) Uani 1 1 d . . . . .
C74 C 0.0245(3) 0.0100(3) 0.3931(4) 0.0889(19) Uani 1 1 d . . . . .
H74 H 0.088953 0.031104 0.411172 0.107 Uiso 1 1 calc R U . . .
C75 C -0.0336(3) 0.0673(3) 0.3963(4) 0.0829(17) Uani 1 1 d . . . . .
C76 C -0.1293(3) 0.0361(2) 0.3689(3) 0.0597(12) Uani 1 1 d . . . . .
H76 H -0.166625 0.076891 0.372256 0.072 Uiso 1 1 calc R U . . .
C77 C 0.0461(3) -0.1432(3) 0.3565(4) 0.0822(15) Uani 1 1 d . . . . .
C78 C 0.0065(4) 0.1666(4) 0.4269(5) 0.1076(18) Uani 1 1 d D . . . .
F1 F -0.2657(2) -0.3630(2) 0.01159(18) 0.0944(10) Uani 1 1 d . . . . .
F2 F -0.18436(18) -0.38353(17) 0.10754(17) 0.0746(8) Uani 1 1 d . . . . .
F3 F -0.3122(2) -0.47808(18) 0.02835(19) 0.0948(10) Uani 1 1 d . . . . .
F4 F -0.5291(3) -0.3682(3) 0.2848(2) 0.1466(18) Uani 1 1 d . . . . .
F5 F -0.6029(2) -0.3297(3) 0.2065(4) 0.155(2) Uani 1 1 d . . . . .
F6 F -0.5715(3) -0.4527(2) 0.1555(3) 0.1376(17) Uani 1 1 d . . . . .
F7 F -0.3036(2) 0.19491(18) 0.6059(2) 0.1059(12) Uani 1 1 d . . . . .
F8 F -0.4408(2) 0.1431(2) 0.5486(3) 0.1171(13) Uani 1 1 d . . . . .
F9 F -0.3881(5) 0.1345(3) 0.6575(3) 0.195(3) Uani 1 1 d . . . . .
F10 F -0.4051(3) -0.2052(5) 0.5522(6) 0.091(2) Uani 0.798(16) 1 d D . P B 1
F11 F -0.2664(5) -0.1420(4) 0.6259(3) 0.093(2) Uani 0.798(16) 1 d D . P B 1
F12 F -0.2922(5) -0.2440(4) 0.4989(4) 0.095(2) Uani 0.798(16) 1 d D . P B 1
F13 F -0.3123(11) 0.1267(11) 0.0971(13) 0.169(6) Uani 0.594(19) 1 d D . P C 1
F14 F -0.1887(7) 0.1137(9) 0.1638(8) 0.128(4) Uani 0.594(19) 1 d D . P C 1
F15 F -0.2688(8) 0.0088(7) 0.0485(5) 0.099(3) Uani 0.594(19) 1 d D . P C 1
F16 F -0.5849(5) 0.0910(4) 0.2358(11) 0.113(5) Uani 0.538(16) 1 d D . P D 1
F17 F -0.6164(6) -0.0196(7) 0.1186(4) 0.096(3) Uani 0.538(16) 1 d D . P D 1
F18 F -0.6181(8) -0.0400(7) 0.2244(7) 0.075(3) Uani 0.538(16) 1 d D . P D 1
F19 F 0.0832(3) -0.1627(3) 0.2892(2) 0.1229(14) Uani 1 1 d . . . . .
F20 F 0.1172(2) -0.1133(2) 0.4213(2) 0.1029(11) Uani 1 1 d . . . . .
F21 F 0.0022(2) -0.2227(2) 0.3447(3) 0.1439(18) Uani 1 1 d . . . . .
F22 F -0.0284(5) 0.1929(3) 0.3646(4) 0.116(2) Uani 0.634(10) 1 d D U P E 1
F23 F 0.0952(4) 0.1911(5) 0.4461(8) 0.145(3) Uani 0.634(10) 1 d D U P E 1
F24 F -0.0262(6) 0.2168(5) 0.4951(5) 0.104(2) Uani 0.634(10) 1 d D U P E 1
P1 P -0.07240(7) 0.40981(6) 0.19695(6) 0.0357(2) Uani 1 1 d . . . . .
P2 P 0.10611(7) 0.34900(6) 0.18347(6) 0.0363(2) Uani 1 1 d . . . . .
Fe1 Fe 0.31866(4) 0.63612(3) 0.55069(3) 0.04164(15) Uani 1 1 d . . . . .
Ru1 Ru 0.07532(2) 0.48686(2) 0.21793(2) 0.03052(9) Uani 1 1 d . . . . .
B1 B -0.2861(3) -0.0862(3) 0.3108(3) 0.0408(9) Uani 1 1 d . . . . .
C79 C 0.1085(5) -0.0041(6) 0.1638(5) 0.196(11) Uani 0.541(3) 1 d D . P F 1
H79 H 0.063028 -0.057331 0.118490 0.236 Uiso 0.541(3) 1 calc R U P F 1
Cl3 Cl 0.16416(18) -0.04146(16) 0.22878(16) 0.0816(9) Uani 0.541(3) 1 d D . P F
1
Cl1 Cl 0.1774(4) 0.0299(5) 0.1117(4) 0.195(3) Uani 0.541(3) 1 d D . P F 1
Cl2 Cl 0.0433(3) 0.0688(3) 0.2102(3) 0.1150(15) Uani 0.541(3) 1 d D . P F 1
Cl1' Cl 0.0575(3) -0.0339(2) 0.0052(2) 0.1140(15) Uani 0.459(3) 1 d D . P F 2
C79' C 0.0768(3) 0.0020(5) 0.1123(2) 0.099(5) Uani 0.459(3) 1 d D . P F 2
H79' H 0.068822 -0.052825 0.119278 0.119 Uiso 0.459(3) 1 calc R U P F 2
Cl3' Cl -0.0042(4) 0.0553(3) 0.1557(4) 0.193(4) Uani 0.459(3) 1 d D . P F 2
Cl2' Cl 0.1879(4) 0.0589(3) 0.1669(3) 0.161(3) Uani 0.459(3) 1 d D . P F 2
F18' F -0.6064(12) 0.0432(17) 0.1552(12) 0.176(8) Uani 0.462(16) 1 d D . P D 2
F16' F -0.5769(6) 0.0739(7) 0.2840(6) 0.080(3) Uani 0.462(16) 1 d D . P D 2
F17' F -0.6211(11) -0.0578(7) 0.1942(11) 0.106(5) Uani 0.462(16) 1 d D . P D 2
F12' F -0.365(3) -0.2523(10) 0.4857(10) 0.133(14) Uani 0.202(16) 1 d D . P B 2
F10' F -0.369(2) -0.1555(16) 0.6087(17) 0.087(9) Uani 0.202(16) 1 d D . P B 2
F11' F -0.2396(9) -0.174(2) 0.580(2) 0.123(11) Uani 0.202(16) 1 d D . P B 2
F13' F -0.3056(17) 0.0290(10) 0.0392(6) 0.145(8) Uani 0.406(19) 1 d D . P C 2
F15' F -0.1866(8) 0.0764(15) 0.1397(15) 0.126(6) Uani 0.406(19) 1 d D . P C 2
F14' F -0.2830(10) 0.1547(6) 0.1396(9) 0.076(4) Uani 0.406(19) 1 d D . P C 2
F22' F 0.0512(11) 0.1799(7) 0.3728(7) 0.124(4) Uani 0.366(10) 1 d D U P E 2
F24' F 0.0853(7) 0.1883(7) 0.5002(7) 0.103(3) Uani 0.366(10) 1 d D U P E 2
F23' F -0.0447(10) 0.2189(10) 0.4593(10) 0.111(5) Uani 0.366(10) 1 d D U P E 2
C11' C 0.2516(6) 0.7348(7) 0.5736(6) 0.062(3) Uani 0.558(14) 1 d G . P A 2
H11' H 0.198232 0.734467 0.537890 0.075 Uiso 0.558(14) 1 calc R U P A 2
C15' C 0.2538(6) 0.7074(6) 0.6390(8) 0.056(3) Uani 0.558(14) 1 d G . P A 2
H15' H 0.202199 0.686009 0.653711 0.068 Uiso 0.558(14) 1 calc R U P A 2
C12' C 0.3488(9) 0.7185(5) 0.6781(4) 0.052(3) Uani 0.558(14) 1 d G . P A 2
H12' H 0.370225 0.705557 0.722918 0.062 Uiso 0.558(14) 1 calc R U P A 2
C13' C 0.4052(3) 0.7527(6) 0.6369(7) 0.046(2) Uani 0.558(14) 1 d G . P A 2
H13' H 0.470105 0.766096 0.649868 0.055 Uiso 0.558(14) 1 calc R U P A 2
C14' C 0.3451(9) 0.7628(7) 0.5723(6) 0.059(3) Uani 0.558(14) 1 d G . P A 2
H14' H 0.363807 0.783963 0.535515 0.070 Uiso 0.558(14) 1 calc R 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0573
15 -14 14 0.0905
5 20 -2 0.1377
-16 1 -11 0.0544
-4 -21 3 0.1310
14 -1 -20 0.0513
2 0 21 0.0402
-2 0 -21 0.0267
20 0 -1 0.0525
-14 0 20 0.0446
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 176.3(3) . . ?
C1 C2 C6 123.1(3) . . ?
C1 C2 C3 118.2(3) . . ?
C6 C2 C3 118.6(3) . . ?
C4 C3 C5 118.4(3) . . ?
C4 C3 C2 120.7(3) . . ?
C5 C3 C2 120.9(3) . . ?
C5 C4 C3 120.9(3) 2_566 . ?
C5 C4 H4 119.5 2_566 . ?
C3 C4 H4 119.5 . . ?
C4 C5 C3 120.7(3) 2_566 . ?
C4 C5 H5 119.7 2_566 . ?
C3 C5 H5 119.7 . . ?
C7 C6 C10 107.1(3) . . ?
C7 C6 C2 126.6(3) . . ?
C10 C6 C2 126.3(3) . . ?
C7 C6 Fe1 69.3(2) . . ?
C10 C6 Fe1 69.2(2) . . ?
C2 C6 Fe1 126.3(2) . . ?
C6 C7 C8 107.5(4) . . ?
C6 C7 Fe1 70.1(2) . . ?
C8 C7 Fe1 69.4(2) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.7(4) . . ?
C9 C8 Fe1 70.6(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 108.1(4) . . ?
C8 C9 Fe1 69.4(2) . . ?
C10 C9 Fe1 69.6(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 108.5(4) . . ?
C9 C10 Fe1 70.2(2) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.9 . . ?
C15 C11 C12 108.0 . . ?
C15 C11 Fe1 69.3(3) . . ?
C12 C11 Fe1 70.7(3) . . ?
C15 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 125.6 . . ?
C11 C12 C13 108.0 . . ?
C11 C12 Fe1 70.4(3) . . ?
C13 C12 Fe1 69.4(4) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Fe1 C12 H12 125.8 . . ?
C14 C13 C12 108.0 . . ?
C14 C13 Fe1 69.4(3) . . ?
C12 C13 Fe1 71.4(4) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Fe1 C13 H13 124.8 . . ?
C13 C14 C15 108.0 . . ?
C13 C14 Fe1 71.0(4) . . ?
C15 C14 Fe1 70.7(4) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 124.0 . . ?
C11 C15 C14 108.0 . . ?
C11 C15 Fe1 71.4(4) . . ?
C14 C15 Fe1 69.6(4) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe1 C15 H15 124.5 . . ?
C20 C16 C17 108.3(4) . . ?
C20 C16 Ru1 72.5(2) . . ?
C17 C16 Ru1 72.1(2) . . ?
C20 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
Ru1 C16 H16 121.3 . . ?
C16 C17 C18 107.3(4) . . ?
C16 C17 Ru1 71.8(2) . . ?
C18 C17 Ru1 71.7(3) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Ru1 C17 H17 122.0 . . ?
C17 C18 C19 108.3(4) . . ?
C17 C18 Ru1 72.1(3) . . ?
C19 C18 Ru1 72.2(2) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Ru1 C18 H18 121.5 . . ?
C20 C19 C18 107.8(4) . . ?
C20 C19 Ru1 72.3(2) . . ?
C18 C19 Ru1 71.5(2) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Ru1 C19 H19 121.8 . . ?
C19 C20 C16 108.3(4) . . ?
C19 C20 Ru1 71.9(2) . . ?
C16 C20 Ru1 71.42(19) . . ?
C19 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Ru1 C20 H20 122.5 . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 P1 121.5(3) . . ?
C26 C21 P1 119.8(3) . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 118.7(4) . . ?
C28 C27 P1 118.9(3) . . ?
C32 C27 P1 122.4(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C34 C33 P1 111.1(2) . . ?
C34 C33 H33A 109.4 . . ?
P1 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
P1 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 P2 113.2(2) . . ?
C33 C34 H34A 108.9 . . ?
P2 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
P2 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C40 C35 C36 118.7(4) . . ?
C40 C35 P2 124.7(3) . . ?
C36 C35 P2 116.6(3) . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.8(5) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 119.5(5) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C46 C41 C42 118.9(4) . . ?
C46 C41 P2 120.4(3) . . ?
C42 C41 P2 120.7(3) . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 119.5(5) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.4(5) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C52 115.4(3) . . ?
C48 C47 B1 124.5(3) . . ?
C52 C47 B1 120.0(3) . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 C53 120.7(3) . . ?
C48 C49 C53 118.2(3) . . ?
C49 C50 C51 118.0(3) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 C54 119.7(3) . . ?
C52 C51 C54 119.6(3) . . ?
C51 C52 C47 122.7(3) . . ?
C51 C52 H52 118.7 . . ?
C47 C52 H52 118.7 . . ?
F1 C53 F3 106.8(4) . . ?
F1 C53 F2 104.4(4) . . ?
F3 C53 F2 106.4(4) . . ?
F1 C53 C49 113.3(4) . . ?
F3 C53 C49 112.8(4) . . ?
F2 C53 C49 112.5(3) . . ?
F6 C54 F4 106.7(4) . . ?
F6 C54 F5 104.9(5) . . ?
F4 C54 F5 102.0(4) . . ?
F6 C54 C51 115.7(4) . . ?
F4 C54 C51 113.7(4) . . ?
F5 C54 C51 112.7(4) . . ?
C56 C55 C60 115.0(4) . . ?
C56 C55 B1 125.4(3) . . ?
C60 C55 B1 119.4(3) . . ?
C55 C56 C57 123.0(4) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 H56 118.5 . . ?
C58 C57 C56 119.8(4) . . ?
C58 C57 C61 120.0(4) . . ?
C56 C57 C61 120.2(4) . . ?
C59 C58 C57 118.7(4) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 C62 120.0(4) . . ?
C58 C59 C62 119.5(4) . . ?
C59 C60 C55 123.0(4) . . ?
C59 C60 H60 118.5 . . ?
C55 C60 H60 118.5 . . ?
F9 C61 F7 107.6(5) . . ?
F9 C61 F8 103.8(5) . . ?
F7 C61 F8 101.5(4) . . ?
F9 C61 C57 114.6(4) . . ?
F7 C61 C57 114.3(4) . . ?
F8 C61 C57 113.8(4) . . ?
F11' C62 F12' 110.2(11) . . ?
F10 C62 F11 105.9(4) . . ?
F10 C62 F12 105.5(4) . . ?
F11 C62 F12 104.5(4) . . ?
F11' C62 F10' 107.5(11) . . ?
F12' C62 F10' 106.2(10) . . ?
F11' C62 C59 112.2(11) . . ?
F12' C62 C59 110.9(10) . . ?
F10 C62 C59 113.0(4) . . ?
F11 C62 C59 112.9(4) . . ?
F12 C62 C59 114.3(4) . . ?
F10' C62 C59 109.5(8) . . ?
C64 C63 C68 115.6(4) . . ?
C64 C63 B1 123.0(3) . . ?
C68 C63 B1 121.2(3) . . ?
C65 C64 C63 122.8(4) . . ?
C65 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C66 C65 C64 120.4(4) . . ?
C66 C65 C69 120.0(4) . . ?
C64 C65 C69 119.5(4) . . ?
C65 C66 C67 118.4(4) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C66 C67 C68 120.8(4) . . ?
C66 C67 C70 118.9(4) . . ?
C68 C67 C70 120.3(4) . . ?
C67 C68 C63 121.9(4) . . ?
C67 C68 H68 119.0 . . ?
C63 C68 H68 119.0 . . ?
F13' C69 F15' 107.5(10) . . ?
F13' C69 F14' 104.4(9) . . ?
F15' C69 F14' 105.3(9) . . ?
F13 C69 F15 102.9(8) . . ?
F13 C69 F14 107.0(8) . . ?
F15 C69 F14 104.2(7) . . ?
F13' C69 C65 113.4(10) . . ?
F15' C69 C65 114.7(9) . . ?
F13 C69 C65 115.1(7) . . ?
F14' C69 C65 110.7(7) . . ?
F15 C69 C65 112.3(7) . . ?
F14 C69 C65 114.1(7) . . ?
F18' C70 F17' 113.1(10) . . ?
F16 C70 F18 111.8(8) . . ?
F16 C70 F17 102.3(6) . . ?
F18 C70 F17 100.7(6) . . ?
F18' C70 F16' 103.1(8) . . ?
F17' C70 F16' 99.8(7) . . ?
F18' C70 C67 117.2(7) . . ?
F16 C70 C67 115.6(5) . . ?
F17' C70 C67 113.0(9) . . ?
F18 C70 C67 115.7(7) . . ?
F17 C70 C67 108.8(6) . . ?
F16' C70 C67 108.3(5) . . ?
C72 C71 C76 115.1(4) . . ?
C72 C71 B1 124.6(3) . . ?
C76 C71 B1 120.0(3) . . ?
C73 C72 C71 122.4(4) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C74 C73 C72 120.9(4) . . ?
C74 C73 C77 119.3(4) . . ?
C72 C73 C77 119.8(4) . . ?
C75 C74 C73 118.1(4) . . ?
C75 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
C74 C75 C76 121.0(4) . . ?
C74 C75 C78 120.4(4) . . ?
C76 C75 C78 118.5(4) . . ?
C75 C76 C71 122.4(4) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
F20 C77 F21 107.6(5) . . ?
F20 C77 F19 104.4(4) . . ?
F21 C77 F19 103.9(5) . . ?
F20 C77 C73 114.1(4) . . ?
F21 C77 C73 114.1(4) . . ?
F19 C77 C73 111.8(5) . . ?
F23' C78 F22' 118.3(9) . . ?
F23 C78 F24 109.3(7) . . ?
F23 C78 F22 107.2(7) . . ?
F24 C78 F22 103.3(5) . . ?
F23' C78 F24' 104.0(8) . . ?
F22' C78 F24' 101.3(7) . . ?
F23' C78 C75 115.8(9) . . ?
F23 C78 C75 116.2(6) . . ?
F22' C78 C75 111.9(7) . . ?
F24 C78 C75 109.6(6) . . ?
F22 C78 C75 110.6(5) . . ?
F24' C78 C75 102.6(6) . . ?
C21 P1 C27 101.77(18) . . ?
C21 P1 C33 107.46(17) . . ?
C27 P1 C33 105.42(17) . . ?
C21 P1 Ru1 118.07(12) . . ?
C27 P1 Ru1 116.90(13) . . ?
C33 P1 Ru1 106.30(12) . . ?
C35 P2 C41 101.93(19) . . ?
C35 P2 C34 107.76(18) . . ?
C41 P2 C34 105.03(17) . . ?
C35 P2 Ru1 115.20(11) . . ?
C41 P2 Ru1 116.60(13) . . ?
C34 P2 Ru1 109.46(12) . . ?
C14' Fe1 C11' 42.00(18) . . ?
C14' Fe1 C13' 41.83(17) . . ?
C11' Fe1 C13' 70.4(2) . . ?
C14' Fe1 C15' 70.3(2) . . ?
C11' Fe1 C15' 41.60(15) . . ?
C13' Fe1 C15' 69.85(18) . . ?
C14' Fe1 C12' 70.1(2) . . ?
C11' Fe1 C12' 69.97(18) . . ?
C13' Fe1 C12' 41.34(13) . . ?
C15' Fe1 C12' 41.21(12) . . ?
C14' Fe1 C8 114.9(3) . . ?
C11' Fe1 C8 148.6(5) . . ?
C13' Fe1 C8 106.8(3) . . ?
C15' Fe1 C8 168.8(5) . . ?
C12' Fe1 C8 129.5(4) . . ?
C14' Fe1 C7 107.2(2) . . ?
C11' Fe1 C7 115.7(3) . . ?
C13' Fe1 C7 129.7(3) . . ?
C15' Fe1 C7 149.1(4) . . ?
C12' Fe1 C7 168.9(4) . . ?
C8 Fe1 C7 41.01(17) . . ?
C14' Fe1 C10 170.7(4) . . ?
C11' Fe1 C10 131.5(4) . . ?
C13' Fe1 C10 147.3(3) . . ?
C15' Fe1 C10 109.0(3) . . ?
C12' Fe1 C10 115.8(2) . . ?
C8 Fe1 C10 67.65(19) . . ?
C7 Fe1 C10 68.39(17) . . ?
C14' Fe1 C6 130.4(3) . . ?
C11' Fe1 C6 108.4(2) . . ?
C13' Fe1 C6 169.3(3) . . ?
C15' Fe1 C6 116.7(3) . . ?
C12' Fe1 C6 149.0(3) . . ?
C8 Fe1 C6 68.36(16) . . ?
C7 Fe1 C6 40.57(15) . . ?
C10 Fe1 C6 41.03(14) . . ?
C14' Fe1 C9 147.1(4) . . ?
C11' Fe1 C9 170.2(5) . . ?
C13' Fe1 C9 114.6(3) . . ?
C15' Fe1 C9 130.6(4) . . ?
C12' Fe1 C9 107.7(3) . . ?
C8 Fe1 C9 40.06(19) . . ?
C7 Fe1 C9 68.34(19) . . ?
C10 Fe1 C9 40.12(16) . . ?
C6 Fe1 C9 68.36(16) . . ?
C8 Fe1 C14 147.5(4) . . ?
C7 Fe1 C14 170.9(5) . . ?
C10 Fe1 C14 110.0(3) . . ?
C6 Fe1 C14 132.5(4) . . ?
C9 Fe1 C14 116.7(3) . . ?
C8 Fe1 C15 172.2(4) . . ?
C7 Fe1 C15 132.1(4) . . ?
C10 Fe1 C15 115.1(3) . . ?
C6 Fe1 C15 108.5(3) . . ?
C9 Fe1 C15 146.4(4) . . ?
C14 Fe1 C15 39.68(14) . . ?
C1 Ru1 C18 157.61(15) . . ?
C1 Ru1 C16 102.38(15) . . ?
C18 Ru1 C16 60.18(17) . . ?
C1 Ru1 C17 134.85(18) . . ?
C18 Ru1 C17 36.27(18) . . ?
C16 Ru1 C17 36.18(16) . . ?
C1 Ru1 C19 124.42(15) . . ?
C18 Ru1 C19 36.29(17) . . ?
C16 Ru1 C19 60.11(15) . . ?
C17 Ru1 C19 60.50(18) . . ?
C1 Ru1 C20 97.65(14) . . ?
C18 Ru1 C20 59.96(15) . . ?
C16 Ru1 C20 36.07(13) . . ?
C17 Ru1 C20 60.22(15) . . ?
C19 Ru1 C20 35.75(14) . . ?
C1 Ru1 P2 83.18(10) . . ?
C18 Ru1 P2 115.98(14) . . ?
C16 Ru1 P2 114.61(10) . . ?
C17 Ru1 P2 98.40(12) . . ?
C19 Ru1 P2 152.13(13) . . ?
C20 Ru1 P2 150.35(10) . . ?
C1 Ru1 P1 91.93(10) . . ?
C18 Ru1 P1 101.82(14) . . ?
C16 Ru1 P1 159.20(11) . . ?
C17 Ru1 P1 133.13(15) . . ?
C19 Ru1 P1 99.34(11) . . ?
C20 Ru1 P1 127.70(10) . . ?
P2 Ru1 P1 81.73(4) . . ?
C63 B1 C71 110.8(3) . . ?
C63 B1 C55 113.7(3) . . ?
C71 B1 C55 103.7(3) . . ?
C63 B1 C47 105.6(3) . . ?
C71 B1 C47 114.4(3) . . ?
C55 B1 C47 108.9(3) . . ?
Cl1 C79 Cl2 113.9(3) . . ?
Cl1 C79 Cl3 113.8(3) . . ?
Cl2 C79 Cl3 113.9(3) . . ?
Cl1 C79 H79 104.6 . . ?
Cl2 C79 H79 104.6 . . ?
Cl3 C79 H79 104.6 . . ?
C79' Cl1' Cl1' 96.0(3) . 2 ?
Cl1' C79' Cl2' 113.5(3) . . ?
Cl1' C79' Cl3' 113.5(3) . . ?
Cl2' C79' Cl3' 113.3(3) . . ?
Cl1' C79' H79' 105.1 . . ?
Cl2' C79' H79' 105.1 . . ?
Cl3' C79' H79' 105.1 . . ?
C15' C11' C14' 108.0 . . ?
C15' C11' Fe1 70.2(3) . . ?
C14' C11' Fe1 68.7(3) . . ?
C15' C11' H11' 126.0 . . ?
C14' C11' H11' 126.0 . . ?
Fe1 C11' H11' 126.6 . . ?
C11' C15' C12' 108.0 . . ?
C11' C15' Fe1 68.2(3) . . ?
C12' C15' Fe1 69.7(3) . . ?
C11' C15' H15' 126.0 . . ?
C12' C15' H15' 126.0 . . ?
Fe1 C15' H15' 127.7 . . ?
C15' C12' C13' 108.0 . . ?
C15' C12' Fe1 69.0(3) . . ?
C13' C12' Fe1 68.5(3) . . ?
C15' C12' H12' 126.0 . . ?
C13' C12' H12' 126.0 . . ?
Fe1 C12' H12' 128.0 . . ?
C14' C13' C12' 108.0 . . ?
C14' C13' Fe1 68.2(3) . . ?
C12' C13' Fe1 70.1(3) . . ?
C14' C13' H13' 126.0 . . ?
C12' C13' H13' 126.0 . . ?
Fe1 C13' H13' 127.2 . . ?
C11' C14' C13' 108.0 . . ?
C11' C14' Fe1 69.3(3) . . ?
C13' C14' Fe1 70.0(3) . . ?
C11' C14' H14' 126.0 . . ?
C13' C14' H14' 126.0 . . ?
Fe1 C14' H14' 126.3 . . ?
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 1.311(4) . ?
C1 Ru1 1.843(3) . ?
C2 C6 1.475(5) . ?
C2 C3 1.498(5) . ?
C3 C4 1.379(5) . ?
C3 C5 1.387(5) . ?
C4 C5 1.379(5) 2_566 ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.412(5) . ?
C6 C10 1.429(5) . ?
C6 Fe1 2.042(3) . ?
C7 C8 1.422(6) . ?
C7 Fe1 2.032(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(7) . ?
C8 Fe1 2.028(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(6) . ?
C9 Fe1 2.043(4) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.035(4) . ?
C10 H10 0.9300 . ?
C11 C15 1.4200 . ?
C11 C12 1.4200 . ?
C11 Fe1 2.127(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.4200 . ?
C12 Fe1 2.131(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.4200 . ?
C13 Fe1 2.105(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.4200 . ?
C14 Fe1 2.085(8) . ?
C14 H14 0.9300 . ?
C15 Fe1 2.099(9) . ?
C15 H15 0.9300 . ?
C16 C20 1.394(5) . ?
C16 C17 1.395(6) . ?
C16 Ru1 2.244(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(7) . ?
C17 Ru1 2.248(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(7) . ?
C18 Ru1 2.243(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 Ru1 2.252(4) . ?
C19 H19 0.9300 . ?
C20 Ru1 2.258(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C21 C26 1.394(5) . ?
C21 P1 1.816(4) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.381(5) . ?
C27 C32 1.384(5) . ?
C27 P1 1.821(4) . ?
C28 C29 1.377(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.527(5) . ?
C33 P1 1.824(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 P2 1.851(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.374(6) . ?
C35 C36 1.379(6) . ?
C35 P2 1.811(4) . ?
C36 C37 1.371(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.357(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.366(6) . ?
C41 C42 1.378(6) . ?
C41 P2 1.836(4) . ?
C42 C43 1.380(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.352(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.347(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.385(5) . ?
C47 C52 1.392(5) . ?
C47 B1 1.647(5) . ?
C48 C49 1.391(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.370(5) . ?
C49 C53 1.496(5) . ?
C50 C51 1.375(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(5) . ?
C51 C54 1.486(5) . ?
C52 H52 0.9300 . ?
C53 F1 1.326(5) . ?
C53 F3 1.332(5) . ?
C53 F2 1.336(5) . ?
C54 F6 1.275(5) . ?
C54 F4 1.284(6) . ?
C54 F5 1.296(6) . ?
C55 C56 1.385(5) . ?
C55 C60 1.394(5) . ?
C55 B1 1.641(6) . ?
C56 C57 1.385(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(5) . ?
C57 C61 1.477(6) . ?
C58 C59 1.374(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.369(5) . ?
C59 C62 1.495(6) . ?
C60 H60 0.9300 . ?
C61 F9 1.279(5) . ?
C61 F7 1.295(5) . ?
C61 F8 1.312(6) . ?
C62 F11' 1.275(11) . ?
C62 F12' 1.309(11) . ?
C62 F10 1.316(5) . ?
C62 F11 1.332(6) . ?
C62 F12 1.334(6) . ?
C62 F10' 1.339(11) . ?
C63 C64 1.390(5) . ?
C63 C68 1.396(5) . ?
C63 B1 1.636(6) . ?
C64 C65 1.379(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.376(6) . ?
C65 C69 1.484(6) . ?
C66 C67 1.379(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.386(5) . ?
C67 C70 1.494(6) . ?
C68 H68 0.9300 . ?
C69 F13' 1.282(10) . ?
C69 F15' 1.303(11) . ?
C69 F13 1.307(8) . ?
C69 F14' 1.310(9) . ?
C69 F15 1.313(8) . ?
C69 F14 1.319(9) . ?
C70 F18' 1.244(8) . ?
C70 F16 1.257(7) . ?
C70 F17' 1.269(10) . ?
C70 F18 1.298(8) . ?
C70 F17 1.370(7) . ?
C70 F16' 1.401(8) . ?
C71 C72 1.391(5) . ?
C71 C76 1.396(5) . ?
C71 B1 1.639(6) . ?
C72 C73 1.386(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.370(6) . ?
C73 C77 1.488(6) . ?
C74 C75 1.372(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.379(6) . ?
C75 C78 1.523(7) . ?
C76 H76 0.9300 . ?
C77 F20 1.291(6) . ?
C77 F21 1.327(6) . ?
C77 F19 1.332(7) . ?
C78 F23' 1.258(10) . ?
C78 F23 1.273(7) . ?
C78 F22' 1.333(10) . ?
C78 F24 1.363(8) . ?
C78 F22 1.410(8) . ?
C78 F24' 1.479(10) . ?
P1 Ru1 2.2902(10) . ?
P2 Ru1 2.2741(9) . ?
Fe1 C14' 1.977(9) . ?
Fe1 C11' 1.985(9) . ?
Fe1 C13' 2.000(8) . ?
Fe1 C15' 2.013(7) . ?
Fe1 C12' 2.022(7) . ?
C79 Cl1 1.690(3) . ?
C79 Cl2 1.691(3) . ?
C79 Cl3 1.691(3) . ?
C79 H79 0.9800 . ?
Cl1' C79' 1.693(3) . ?
Cl1' Cl1' 2.208(8) 2 ?
C79' Cl2' 1.693(3) . ?
C79' Cl3' 1.694(3) . ?
C79' H79' 0.9800 . ?
C11' C15' 1.4200 . ?
C11' C14' 1.4200 . ?
C11' H11' 0.9300 . ?
C15' C12' 1.4200 . ?
C15' H15' 0.9300 . ?
C12' C13' 1.4200 . ?
C12' H12' 0.9300 . ?
C13' C14' 1.4200 . ?
C13' H13' 0.9300 . ?
C14' H14' 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 C4 111.3(4) . . . . ?
C6 C2 C3 C4 -67.5(4) . . . . ?
C1 C2 C3 C5 -67.8(4) . . . . ?
C6 C2 C3 C5 113.4(4) . . . . ?
C5 C3 C4 C5 -0.4(5) . . . 2_566 ?
C2 C3 C4 C5 -179.5(3) . . . 2_566 ?
C4 C3 C5 C4 0.4(5) . . . 2_566 ?
C2 C3 C5 C4 179.5(3) . . . 2_566 ?
C1 C2 C6 C7 23.9(5) . . . . ?
C3 C2 C6 C7 -157.5(3) . . . . ?
C1 C2 C6 C10 -156.5(3) . . . . ?
C3 C2 C6 C10 22.1(5) . . . . ?
C1 C2 C6 Fe1 113.8(3) . . . . ?
C3 C2 C6 Fe1 -67.5(4) . . . . ?
C10 C6 C7 C8 0.3(4) . . . . ?
C2 C6 C7 C8 180.0(3) . . . . ?
Fe1 C6 C7 C8 59.5(3) . . . . ?
C10 C6 C7 Fe1 -59.2(2) . . . . ?
C2 C6 C7 Fe1 120.5(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
Fe1 C7 C8 C9 60.0(3) . . . . ?
C6 C7 C8 Fe1 -59.9(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
Fe1 C8 C9 C10 59.0(3) . . . . ?
C7 C8 C9 Fe1 -59.4(3) . . . . ?
C8 C9 C10 C6 0.6(5) . . . . ?
Fe1 C9 C10 C6 59.4(3) . . . . ?
C8 C9 C10 Fe1 -58.9(3) . . . . ?
C7 C6 C10 C9 -0.5(4) . . . . ?
C2 C6 C10 C9 179.8(3) . . . . ?
Fe1 C6 C10 C9 -59.8(3) . . . . ?
C7 C6 C10 Fe1 59.2(3) . . . . ?
C2 C6 C10 Fe1 -120.4(3) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
Fe1 C11 C12 C13 -59.5(3) . . . . ?
C15 C11 C12 Fe1 59.5(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
Fe1 C12 C13 C14 -60.1(3) . . . . ?
C11 C12 C13 Fe1 60.1(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
Fe1 C13 C14 C15 -61.3(4) . . . . ?
C12 C13 C14 Fe1 61.3(4) . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
Fe1 C11 C15 C14 60.3(3) . . . . ?
C12 C11 C15 Fe1 -60.3(3) . . . . ?
C13 C14 C15 C11 0.0 . . . . ?
Fe1 C14 C15 C11 -61.5(4) . . . . ?
C13 C14 C15 Fe1 61.5(4) . . . . ?
C20 C16 C17 C18 -0.6(4) . . . . ?
Ru1 C16 C17 C18 63.3(3) . . . . ?
C20 C16 C17 Ru1 -63.9(3) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
Ru1 C17 C18 C19 63.6(3) . . . . ?
C16 C17 C18 Ru1 -63.3(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
Ru1 C18 C19 C20 63.7(3) . . . . ?
C17 C18 C19 Ru1 -63.5(3) . . . . ?
C18 C19 C20 C16 -0.6(4) . . . . ?
Ru1 C19 C20 C16 62.5(2) . . . . ?
C18 C19 C20 Ru1 -63.1(3) . . . . ?
C17 C16 C20 C19 0.8(4) . . . . ?
Ru1 C16 C20 C19 -62.8(3) . . . . ?
C17 C16 C20 Ru1 63.6(3) . . . . ?
C26 C21 C22 C23 0.7(6) . . . . ?
P1 C21 C22 C23 177.2(3) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
P1 C21 C26 C25 -177.5(4) . . . . ?
C32 C27 C28 C29 -0.6(7) . . . . ?
P1 C27 C28 C29 178.1(4) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
C28 C29 C30 C31 1.5(10) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C30 C31 C32 C27 -1.2(8) . . . . ?
C28 C27 C32 C31 1.7(7) . . . . ?
P1 C27 C32 C31 -177.0(4) . . . . ?
P1 C33 C34 P2 22.4(3) . . . . ?
C40 C35 C36 C37 0.9(6) . . . . ?
P2 C35 C36 C37 -178.9(4) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C36 C37 C38 C39 -0.8(8) . . . . ?
C37 C38 C39 C40 1.0(8) . . . . ?
C36 C35 C40 C39 -0.7(6) . . . . ?
P2 C35 C40 C39 179.0(4) . . . . ?
C38 C39 C40 C35 -0.2(8) . . . . ?
C46 C41 C42 C43 0.0(6) . . . . ?
P2 C41 C42 C43 -178.4(3) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
C42 C41 C46 C45 0.2(7) . . . . ?
P2 C41 C46 C45 178.6(4) . . . . ?
C44 C45 C46 C41 0.3(9) . . . . ?
C52 C47 C48 C49 -3.0(5) . . . . ?
B1 C47 C48 C49 179.4(4) . . . . ?
C47 C48 C49 C50 1.7(6) . . . . ?
C47 C48 C49 C53 -177.5(4) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C53 C49 C50 C51 179.8(4) . . . . ?
C49 C50 C51 C52 -1.3(5) . . . . ?
C49 C50 C51 C54 -179.5(4) . . . . ?
C50 C51 C52 C47 -0.2(6) . . . . ?
C54 C51 C52 C47 178.0(4) . . . . ?
C48 C47 C52 C51 2.3(5) . . . . ?
B1 C47 C52 C51 180.0(4) . . . . ?
C50 C49 C53 F1 118.6(4) . . . . ?
C48 C49 C53 F1 -62.2(5) . . . . ?
C50 C49 C53 F3 -2.9(6) . . . . ?
C48 C49 C53 F3 176.4(4) . . . . ?
C50 C49 C53 F2 -123.2(4) . . . . ?
C48 C49 C53 F2 56.0(5) . . . . ?
C50 C51 C54 F6 -7.9(7) . . . . ?
C52 C51 C54 F6 173.8(5) . . . . ?
C50 C51 C54 F4 116.0(5) . . . . ?
C52 C51 C54 F4 -62.2(6) . . . . ?
C50 C51 C54 F5 -128.5(5) . . . . ?
C52 C51 C54 F5 53.2(6) . . . . ?
C60 C55 C56 C57 -1.3(5) . . . . ?
B1 C55 C56 C57 -175.8(4) . . . . ?
C55 C56 C57 C58 -0.3(6) . . . . ?
C55 C56 C57 C61 178.9(4) . . . . ?
C56 C57 C58 C59 0.5(6) . . . . ?
C61 C57 C58 C59 -178.8(4) . . . . ?
C57 C58 C59 C60 1.1(6) . . . . ?
C57 C58 C59 C62 -176.5(4) . . . . ?
C58 C59 C60 C55 -2.9(6) . . . . ?
C62 C59 C60 C55 174.7(4) . . . . ?
C56 C55 C60 C59 2.9(5) . . . . ?
B1 C55 C60 C59 177.7(4) . . . . ?
C58 C57 C61 F9 -5.4(7) . . . . ?
C56 C57 C61 F9 175.3(5) . . . . ?
C58 C57 C61 F7 119.4(5) . . . . ?
C56 C57 C61 F7 -59.8(6) . . . . ?
C58 C57 C61 F8 -124.7(5) . . . . ?
C56 C57 C61 F8 56.1(6) . . . . ?
C60 C59 C62 F11' 81(2) . . . . ?
C58 C59 C62 F11' -101(2) . . . . ?
C60 C59 C62 F12' -42(2) . . . . ?
C58 C59 C62 F12' 135(2) . . . . ?
C60 C59 C62 F10 -112.3(6) . . . . ?
C58 C59 C62 F10 65.3(7) . . . . ?
C60 C59 C62 F11 127.7(5) . . . . ?
C58 C59 C62 F11 -54.7(6) . . . . ?
C60 C59 C62 F12 8.4(7) . . . . ?
C58 C59 C62 F12 -173.9(5) . . . . ?
C60 C59 C62 F10' -159.4(16) . . . . ?
C58 C59 C62 F10' 18.2(17) . . . . ?
C68 C63 C64 C65 1.7(6) . . . . ?
B1 C63 C64 C65 177.0(4) . . . . ?
C63 C64 C65 C66 -1.9(6) . . . . ?
C63 C64 C65 C69 178.0(4) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C69 C65 C66 C67 -179.7(4) . . . . ?
C65 C66 C67 C68 1.5(6) . . . . ?
C65 C66 C67 C70 -178.8(4) . . . . ?
C66 C67 C68 C63 -1.7(6) . . . . ?
C70 C67 C68 C63 178.6(4) . . . . ?
C64 C63 C68 C67 0.1(5) . . . . ?
B1 C63 C68 C67 -175.3(3) . . . . ?
C66 C65 C69 F13' -66.7(14) . . . . ?
C64 C65 C69 F13' 113.4(14) . . . . ?
C66 C65 C69 F15' 169.3(12) . . . . ?
C64 C65 C69 F15' -10.6(13) . . . . ?
C66 C65 C69 F13 15.8(12) . . . . ?
C64 C65 C69 F13 -164.1(11) . . . . ?
C66 C65 C69 F14' 50.3(9) . . . . ?
C64 C65 C69 F14' -129.6(8) . . . . ?
C66 C65 C69 F15 -101.5(7) . . . . ?
C64 C65 C69 F15 78.6(8) . . . . ?
C66 C65 C69 F14 140.2(8) . . . . ?
C64 C65 C69 F14 -39.7(9) . . . . ?
C66 C67 C70 F18' 3.8(15) . . . . ?
C68 C67 C70 F18' -176.5(14) . . . . ?
C66 C67 C70 F16 -65.0(11) . . . . ?
C68 C67 C70 F16 114.7(11) . . . . ?
C66 C67 C70 F17' 138.2(9) . . . . ?
C68 C67 C70 F17' -42.2(10) . . . . ?
C66 C67 C70 F18 161.7(7) . . . . ?
C68 C67 C70 F18 -18.6(8) . . . . ?
C66 C67 C70 F17 49.4(7) . . . . ?
C68 C67 C70 F17 -131.0(6) . . . . ?
C66 C67 C70 F16' -112.2(7) . . . . ?
C68 C67 C70 F16' 67.5(8) . . . . ?
C76 C71 C72 C73 -2.3(6) . . . . ?
B1 C71 C72 C73 -176.2(4) . . . . ?
C71 C72 C73 C74 1.5(8) . . . . ?
C71 C72 C73 C77 -177.0(5) . . . . ?
C72 C73 C74 C75 0.0(9) . . . . ?
C77 C73 C74 C75 178.5(6) . . . . ?
C73 C74 C75 C76 -0.5(10) . . . . ?
C73 C74 C75 C78 -178.1(6) . . . . ?
C74 C75 C76 C71 -0.4(9) . . . . ?
C78 C75 C76 C71 177.2(5) . . . . ?
C72 C71 C76 C75 1.8(7) . . . . ?
B1 C71 C76 C75 175.9(5) . . . . ?
C74 C73 C77 F20 41.5(8) . . . . ?
C72 C73 C77 F20 -140.0(5) . . . . ?
C74 C73 C77 F21 165.8(6) . . . . ?
C72 C73 C77 F21 -15.7(8) . . . . ?
C74 C73 C77 F19 -76.7(7) . . . . ?
C72 C73 C77 F19 101.9(6) . . . . ?
C74 C75 C78 F23' -153.3(10) . . . . ?
C76 C75 C78 F23' 29.1(12) . . . . ?
C74 C75 C78 F23 2.1(11) . . . . ?
C76 C75 C78 F23 -175.5(8) . . . . ?
C74 C75 C78 F22' 67.0(11) . . . . ?
C76 C75 C78 F22' -110.6(9) . . . . ?
C74 C75 C78 F24 -122.3(7) . . . . ?
C76 C75 C78 F24 60.1(9) . . . . ?
C74 C75 C78 F22 124.5(7) . . . . ?
C76 C75 C78 F22 -53.1(8) . . . . ?
C74 C75 C78 F24' -40.8(9) . . . . ?
C76 C75 C78 F24' 141.6(7) . . . . ?
C22 C21 P1 C27 -137.0(3) . . . . ?
C26 C21 P1 C27 39.5(4) . . . . ?
C22 C21 P1 C33 112.5(3) . . . . ?
C26 C21 P1 C33 -71.0(4) . . . . ?
C22 C21 P1 Ru1 -7.5(4) . . . . ?
C26 C21 P1 Ru1 168.9(3) . . . . ?
C28 C27 P1 C21 61.7(4) . . . . ?
C32 C27 P1 C21 -119.6(4) . . . . ?
C28 C27 P1 C33 173.8(4) . . . . ?
C32 C27 P1 C33 -7.5(4) . . . . ?
C28 C27 P1 Ru1 -68.4(4) . . . . ?
C32 C27 P1 Ru1 110.3(3) . . . . ?
C34 C33 P1 C21 -170.6(3) . . . . ?
C34 C33 P1 C27 81.4(3) . . . . ?
C34 C33 P1 Ru1 -43.4(3) . . . . ?
C40 C35 P2 C41 -117.1(3) . . . . ?
C36 C35 P2 C41 62.7(3) . . . . ?
C40 C35 P2 C34 -6.8(4) . . . . ?
C36 C35 P2 C34 172.9(3) . . . . ?
C40 C35 P2 Ru1 115.7(3) . . . . ?
C36 C35 P2 Ru1 -64.5(3) . . . . ?
C46 C41 P2 C35 30.5(4) . . . . ?
C42 C41 P2 C35 -151.1(3) . . . . ?
C46 C41 P2 C34 -81.8(4) . . . . ?
C42 C41 P2 C34 96.6(3) . . . . ?
C46 C41 P2 Ru1 156.8(3) . . . . ?
C42 C41 P2 Ru1 -24.8(4) . . . . ?
C33 C34 P2 C35 134.1(3) . . . . ?
C33 C34 P2 C41 -117.8(3) . . . . ?
C33 C34 P2 Ru1 8.1(3) . . . . ?
C64 C63 B1 C71 25.6(5) . . . . ?
C68 C63 B1 C71 -159.3(3) . . . . ?
C64 C63 B1 C55 141.9(4) . . . . ?
C68 C63 B1 C55 -43.0(5) . . . . ?
C64 C63 B1 C47 -98.7(4) . . . . ?
C68 C63 B1 C47 76.4(4) . . . . ?
C72 C71 B1 C63 -143.4(4) . . . . ?
C76 C71 B1 C63 43.0(5) . . . . ?
C72 C71 B1 C55 94.2(4) . . . . ?
C76 C71 B1 C55 -79.3(5) . . . . ?
C72 C71 B1 C47 -24.3(6) . . . . ?
C76 C71 B1 C47 162.2(4) . . . . ?
C56 C55 B1 C63 -28.3(5) . . . . ?
C60 C55 B1 C63 157.4(3) . . . . ?
C56 C55 B1 C71 92.0(4) . . . . ?
C60 C55 B1 C71 -82.2(4) . . . . ?
C56 C55 B1 C47 -145.8(4) . . . . ?
C60 C55 B1 C47 40.0(4) . . . . ?
C48 C47 B1 C63 89.4(4) . . . . ?
C52 C47 B1 C63 -88.1(4) . . . . ?
C48 C47 B1 C71 -32.7(5) . . . . ?
C52 C47 B1 C71 149.9(4) . . . . ?
C48 C47 B1 C55 -148.2(3) . . . . ?
C52 C47 B1 C55 34.3(5) . . . . ?
Cl1' Cl1' C79' Cl2' -123.2(5) 2 . . . ?
Cl1' Cl1' C79' Cl3' 8.1(5) 2 . . . ?
C14' C11' C15' C12' 0.0 . . . . ?
Fe1 C11' C15' C12' 58.5(3) . . . . ?
C14' C11' C15' Fe1 -58.5(3) . . . . ?
C11' C15' C12' C13' 0.0 . . . . ?
Fe1 C15' C12' C13' 57.5(3) . . . . ?
C11' C15' C12' Fe1 -57.5(3) . . . . ?
C15' C12' C13' C14' 0.0 . . . . ?
Fe1 C12' C13' C14' 57.9(3) . . . . ?
C15' C12' C13' Fe1 -57.9(3) . . . . ?
C15' C11' C14' C13' 0.0 . . . . ?
Fe1 C11' C14' C13' -59.5(3) . . . . ?
C15' C11' C14' Fe1 59.5(3) . . . . ?
C12' C13' C14' C11' 0.0 . . . . ?
Fe1 C13' C14' C11' 59.0(3) . . . . ?
C12' C13' C14' Fe1 -59.0(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9991 0.9979 -0.9994 -0.0148 0.0644 0.0219
14.8364 -14.1276 13.7050 0.2433 -0.9200 -0.3074
4.8033 20.0737 -1.7672 0.0516 -0.2279 0.9723
-15.6499 1.1899 -11.0048 -0.2415 0.9315 -0.2721
-3.8512 -20.8158 2.6053 -0.0361 0.1693 -0.9849
13.9377 -0.8219 -19.7610 0.9690 0.2187 -0.1149
2.3308 0.3646 21.0354 -0.4640 -0.8308 0.3074
-2.2257 -0.3786 -21.0690 0.4684 0.8284 -0.3072
20.4706 0.0476 -1.4401 0.7086 -0.6659 0.2334
-14.0754 -0.3709 20.1189 -0.9737 -0.2193 0.0621
