#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:09:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128065.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_7128065
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 H12 B F24, C53 H47 Fe2 P2 Ru, C H Cl3'
_chemical_formula_sum            'C86 H60 B Cl3 F24 Fe2 P2 Ru'
_chemical_formula_weight         1941.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-17 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.969(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4117(4)
_cell_length_b                   31.4879(16)
_cell_length_c                   24.3673(14)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    114.95(10)
_cell_measurement_theta_max      23.5530
_cell_measurement_theta_min      3.5860
_cell_volume                     7977.9(7)
_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      114.95(10)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1155
_diffrn_reflns_av_unetI/netI     0.1665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44170
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.871
_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            yellow-brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       rod
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         14006
_refine_ls_number_restraints     1183
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0914P)²+11.3692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7611
_reflns_number_total             14006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MK-W-118-F2
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128065
_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 0.877
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0162(7) -0.1174(2) 0.7975(3) 0.0223(15) Uani 1 1 d . . . . .
C2 C 0.0303(7) -0.1031(3) 0.8463(3) 0.0223(13) Uani 1 1 d . . . . .
C3 C 0.0282(7) -0.1332(3) 0.8930(3) 0.0260(12) Uani 1 1 d . . . . .
C4 C -0.0685(8) -0.1646(3) 0.9012(4) 0.0307(13) Uani 1 1 d . . . . .
H4 H -0.141929 -0.168844 0.878473 0.037 Uiso 1 1 calc R U . . .
C5 C -0.0343(8) -0.1883(3) 0.9495(4) 0.0342(14) Uani 1 1 d . . . . .
H5 H -0.080040 -0.210883 0.963458 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0830(8) -0.1710(3) 0.9725(4) 0.0345(14) Uani 1 1 d . . . . .
H6 H 0.126857 -0.180023 1.004552 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1210(8) -0.1378(3) 0.9382(3) 0.0294(13) Uani 1 1 d . . . . .
H7 H 0.194772 -0.121359 0.943960 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1318(8) -0.0650(3) 0.9667(4) 0.0396(15) Uani 1 1 d . . . . .
H8 H -0.124339 -0.044563 0.939475 0.048 Uiso 1 1 calc R U . . .
C9 C -0.2290(9) -0.0962(3) 0.9692(4) 0.0415(16) Uani 1 1 d . . . . .
H9 H -0.296573 -0.100180 0.943262 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2068(9) -0.1199(3) 1.0172(4) 0.0427(16) Uani 1 1 d . . . . .
H10 H -0.257270 -0.142079 1.029306 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0962(10) -0.1045(3) 1.0433(4) 0.0446(16) Uani 1 1 d . . . . .
H11 H -0.058723 -0.114980 1.075971 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0484(10) -0.0707(3) 1.0136(4) 0.0426(16) Uani 1 1 d . . . . .
H12 H 0.025002 -0.054940 1.022875 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0828(7) -0.0600(3) 0.8530(3) 0.0238(12) Uani 1 1 d . . . . .
C14 C 0.1316(7) -0.0401(3) 0.9022(4) 0.0287(13) Uani 1 1 d . . . . .
H14 H 0.135637 -0.052205 0.937017 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1732(8) 0.0015(3) 0.8889(4) 0.0330(14) Uani 1 1 d . . . . .
H15 H 0.209039 0.021184 0.913654 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1513(7) 0.0079(3) 0.8322(4) 0.0323(14) Uani 1 1 d . . . . .
H16 H 0.170101 0.032415 0.812934 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0958(7) -0.0294(3) 0.8098(4) 0.0264(12) Uani 1 1 d . . . . .
H17 H 0.071350 -0.033575 0.772949 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3664(7) -0.0961(3) 0.8263(4) 0.0353(15) Uani 1 1 d . . . . .
H18 H 0.329820 -0.122472 0.818134 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4116(7) -0.0812(3) 0.8790(4) 0.0369(15) Uani 1 1 d . . . . .
H19 H 0.409283 -0.096510 0.911635 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4594(8) -0.0406(3) 0.8742(4) 0.0418(16) Uani 1 1 d . . . . .
H20 H 0.494646 -0.023923 0.902633 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4453(8) -0.0289(3) 0.8181(4) 0.0421(16) Uani 1 1 d . . . . .
H21 H 0.469753 -0.003064 0.803271 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3880(7) -0.0629(3) 0.7887(4) 0.0378(15) Uani 1 1 d . . . . .
H22 H 0.367780 -0.063540 0.751108 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1257(7) -0.1011(3) 0.6929(4) 0.0288(15) Uani 1 1 d . . . . .
H23 H 0.163548 -0.077548 0.710150 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1572(7) -0.1436(3) 0.7039(4) 0.0281(15) Uani 1 1 d . . . . .
H24 H 0.219438 -0.153043 0.729813 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0786(7) -0.1695(3) 0.6691(3) 0.0255(14) Uani 1 1 d . . . . .
H25 H 0.080217 -0.198972 0.667715 0.031 Uiso 1 1 calc R U . . .
C26 C -0.0032(7) -0.1425(3) 0.6367(3) 0.0259(15) Uani 1 1 d . . . . .
H26 H -0.065665 -0.151264 0.610397 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0262(7) -0.1003(3) 0.6510(3) 0.0274(15) Uani 1 1 d . . . . .
H27 H -0.012695 -0.076127 0.635763 0.033 Uiso 1 1 calc R U . . .
C28 C -0.2609(6) -0.0487(3) 0.7533(3) 0.0232(14) Uani 1 1 d . . . . .
C29 C -0.2215(7) -0.0364(3) 0.8070(4) 0.0298(17) Uani 1 1 d . . . . .
H29 H -0.192757 -0.057043 0.832021 0.036 Uiso 1 1 calc R U . . .
C30 C -0.2242(7) 0.0052(3) 0.8234(4) 0.0325(17) Uani 1 1 d . . . . .
H30 H -0.194730 0.012469 0.858819 0.039 Uiso 1 1 calc R U . . .
C31 C -0.2697(8) 0.0359(3) 0.7883(4) 0.0344(18) Uani 1 1 d . . . . .
H31 H -0.272346 0.063995 0.799859 0.041 Uiso 1 1 calc R U . . .
C32 C -0.3123(8) 0.0251(3) 0.7351(4) 0.0336(18) Uani 1 1 d . . . . .
H32 H -0.343318 0.046138 0.711084 0.040 Uiso 1 1 calc R U . . .
C33 C -0.3089(7) -0.0162(3) 0.7178(4) 0.0280(16) Uani 1 1 d . . . . .
H33 H -0.338519 -0.022961 0.682219 0.034 Uiso 1 1 calc R U . . .
C34 C -0.3571(7) -0.1058(3) 0.6712(3) 0.0247(16) Uani 1 1 d . . . . .
C35 C -0.3140(7) -0.0950(3) 0.6204(3) 0.0256(18) Uani 1 1 d . . . . .
H35 H -0.229436 -0.086042 0.617705 0.031 Uiso 1 1 calc R U . . .
C36 C -0.3939(7) -0.0973(3) 0.5734(4) 0.0310(19) Uani 1 1 d . . . . .
H36 H -0.364027 -0.089200 0.539697 0.037 Uiso 1 1 calc R U . . .
C37 C -0.5201(8) -0.1118(3) 0.5770(4) 0.033(2) Uani 1 1 d . . . . .
H37 H -0.574403 -0.113694 0.545536 0.039 Uiso 1 1 calc R U . . .
C38 C -0.5636(8) -0.1234(3) 0.6272(4) 0.035(2) Uani 1 1 d . . . . .
H38 H -0.646747 -0.133823 0.629409 0.042 Uiso 1 1 calc R U . . .
C39 C -0.4856(7) -0.1196(3) 0.6738(4) 0.0294(19) Uani 1 1 d . . . . .
H39 H -0.517710 -0.126245 0.707672 0.035 Uiso 1 1 calc R U . . .
C40 C -0.3263(7) -0.1343(3) 0.7837(3) 0.0255(16) Uani 1 1 d . . . . .
H40A H -0.283914 -0.129269 0.819513 0.031 Uiso 1 1 calc R U . . .
H40B H -0.415515 -0.125707 0.785243 0.031 Uiso 1 1 calc R U . . .
C41 C -0.3192(7) -0.1809(3) 0.7696(3) 0.0245(16) Uani 1 1 d . . . . .
H41A H -0.386625 -0.187889 0.742115 0.029 Uiso 1 1 calc R U . . .
H41B H -0.332628 -0.197760 0.802139 0.029 Uiso 1 1 calc R U . . .
C42 C -0.0873(7) -0.2308(3) 0.7918(3) 0.0261(15) Uani 1 1 d . . . . .
C43 C 0.0399(8) -0.2260(3) 0.8123(4) 0.0312(18) Uani 1 1 d . . . . .
H43 H 0.089036 -0.203667 0.799878 0.037 Uiso 1 1 calc R U . . .
C44 C 0.0931(9) -0.2535(3) 0.8503(4) 0.0374(19) Uani 1 1 d . . . . .
H44 H 0.177618 -0.249723 0.863615 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0212(9) -0.2872(3) 0.8690(4) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.056711 -0.305963 0.895022 0.053 Uiso 1 1 calc R U . . .
C46 C -0.1009(9) -0.2924(3) 0.8488(4) 0.043(2) Uani 1 1 d . . . . .
H46 H -0.148441 -0.315216 0.860921 0.052 Uiso 1 1 calc R U . . .
C47 C -0.1571(9) -0.2650(3) 0.8111(4) 0.035(2) Uani 1 1 d . . . . .
H47 H -0.241833 -0.269215 0.798314 0.043 Uiso 1 1 calc R U . . .
C48 C -0.1912(8) -0.2259(3) 0.6821(4) 0.0330(17) Uani 1 1 d . . . . .
C49 C -0.1162(9) -0.2611(3) 0.6709(4) 0.044(2) Uani 1 1 d . . . . .
H49 H -0.056741 -0.271421 0.697491 0.053 Uiso 1 1 calc R U . . .
C50 C -0.1304(11) -0.2807(4) 0.6205(5) 0.059(3) Uani 1 1 d . . . . .
H50 H -0.077546 -0.303620 0.613115 0.070 Uiso 1 1 calc R U . . .
C51 C -0.2185(10) -0.2678(4) 0.5814(5) 0.059(3) Uani 1 1 d . . . . .
H51 H -0.226052 -0.281804 0.547776 0.071 Uiso 1 1 calc R U . . .
C52 C -0.2972(10) -0.2338(3) 0.5916(4) 0.051(2) Uani 1 1 d . . . . .
H52 H -0.359183 -0.225130 0.565053 0.061 Uiso 1 1 calc R U . . .
C53 C -0.2840(9) -0.2127(3) 0.6411(4) 0.0386(19) Uani 1 1 d . . . . .
H53 H -0.336509 -0.189541 0.647638 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4247(7) 0.1147(3) 0.6073(3) 0.0209(14) Uani 1 1 d . . . . .
C55 C 0.3261(6) 0.1307(3) 0.5724(3) 0.0211(15) Uani 1 1 d . . . . .
H55 H 0.331533 0.158531 0.559886 0.025 Uiso 1 1 calc R U . . .
C56 C 0.2203(7) 0.1063(3) 0.5559(3) 0.0205(14) Uani 1 1 d . . . . .
C57 C 0.2076(7) 0.0652(3) 0.5727(3) 0.0213(15) Uani 1 1 d . . . . .
H57 H 0.137458 0.048814 0.560408 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3029(7) 0.0485(3) 0.6086(3) 0.0236(14) Uani 1 1 d . . . . .
C59 C 0.4084(7) 0.0728(3) 0.6254(3) 0.0237(16) Uani 1 1 d . . . . .
H59 H 0.470760 0.060970 0.649460 0.028 Uiso 1 1 calc R U . . .
C60 C 0.1159(7) 0.1242(3) 0.5182(3) 0.0253(11) Uani 1 1 d . . . . .
C62 C 0.6796(7) 0.1136(3) 0.6334(3) 0.0221(14) Uani 1 1 d . . . . .
C63 C 0.6964(7) 0.0799(2) 0.5970(3) 0.0246(16) Uani 1 1 d . . . . .
H63 H 0.632277 0.074061 0.570026 0.030 Uiso 1 1 calc R U . . .
C64 C 0.8076(7) 0.0546(3) 0.6001(4) 0.0287(15) Uani 1 1 d . . . . .
C65 C 0.9049(7) 0.0626(3) 0.6402(4) 0.0343(18) Uani 1 1 d . . . . .
H65 H 0.977468 0.045437 0.643458 0.041 Uiso 1 1 calc R U . . .
C66 C 0.8910(7) 0.0964(3) 0.6745(4) 0.0307(16) Uani 1 1 d . . . . .
C67 C 0.7811(7) 0.1210(3) 0.6721(4) 0.0284(17) Uani 1 1 d . . . . .
H67 H 0.774251 0.143170 0.697048 0.034 Uiso 1 1 calc R U . . .
C68 C 0.8216(9) 0.0203(3) 0.5601(4) 0.0420(14) Uani 1 1 d . . . . .
C69 C 0.9958(8) 0.1057(4) 0.7173(4) 0.0457(15) Uani 1 1 d . . . . .
C70 C 0.5224(6) 0.1618(3) 0.6905(3) 0.0202(13) Uani 1 1 d . . . . .
C71 C 0.5829(7) 0.1987(3) 0.7108(3) 0.0245(16) Uani 1 1 d . . . . .
H71 H 0.636164 0.213307 0.687857 0.029 Uiso 1 1 calc R U . . .
C72 C 0.5681(7) 0.2147(3) 0.7634(3) 0.0285(15) Uani 1 1 d . . . . .
C73 C 0.4902(7) 0.1932(3) 0.7986(4) 0.0321(18) Uani 1 1 d . . . . .
H73 H 0.478514 0.203548 0.833756 0.038 Uiso 1 1 calc R U . . .
C74 C 0.4308(7) 0.1565(3) 0.7810(4) 0.0312(16) Uani 1 1 d . . . . .
C75 C 0.4459(7) 0.1409(3) 0.7282(3) 0.0241(15) Uani 1 1 d . . . . .
H75 H 0.404255 0.115861 0.717449 0.029 Uiso 1 1 calc R U . . .
C76 C 0.6378(8) 0.2537(3) 0.7805(4) 0.0381(13) Uani 1 1 d . . . . .
C77 C 0.3515(9) 0.1308(3) 0.8181(4) 0.0452(15) Uani 1 1 d . . . . .
C78 C 0.5742(6) 0.1824(2) 0.5873(3) 0.0190(13) Uani 1 1 d . . . . .
C79 C 0.5061(7) 0.2206(3) 0.5899(3) 0.0243(16) Uani 1 1 d . . . . .
H79 H 0.442497 0.222880 0.615161 0.029 Uiso 1 1 calc R U . . .
C80 C 0.5289(7) 0.2549(3) 0.5567(4) 0.0286(16) Uani 1 1 d . . . . .
C81 C 0.6196(7) 0.2527(3) 0.5168(4) 0.0302(17) Uani 1 1 d . . . . .
H81 H 0.634968 0.275609 0.493966 0.036 Uiso 1 1 calc R U . . .
C82 C 0.6858(7) 0.2149(3) 0.5125(3) 0.0255(15) Uani 1 1 d . . . . .
C83 C 0.6644(7) 0.1812(3) 0.5475(3) 0.0219(15) Uani 1 1 d . . . . .
H83 H 0.712877 0.156608 0.544107 0.026 Uiso 1 1 calc R U . . .
C84 C 0.4580(10) 0.2950(3) 0.5647(5) 0.0511(16) Uani 1 1 d . . . . .
C85 C 0.7859(8) 0.2115(3) 0.4708(4) 0.0379(14) Uani 1 1 d . . . . .
C86 C 0.3905(11) -0.0629(4) 1.0665(6) 0.083(4) Uani 1 1 d . . . . .
H86 H 0.415996 -0.050859 1.102572 0.099 Uiso 1 1 calc R U . . .
F1 F 0.0073(4) 0.13114(17) 0.5441(2) 0.0381(12) Uani 1 1 d . . . . .
F2 F 0.0825(4) 0.09780(16) 0.4768(2) 0.0374(11) Uani 1 1 d . . . . .
F3 F 0.1462(4) 0.16109(16) 0.4958(2) 0.0404(12) Uani 1 1 d . . . . .
F4 F 0.2322(14) -0.0222(3) 0.5981(5) 0.088(4) Uani 0.666(12) 1 d D . P A 1
F5 F 0.2170(13) 0.0043(3) 0.6749(5) 0.088(4) Uani 0.666(12) 1 d D . P A 1
F6 F 0.3942(7) -0.0133(3) 0.6506(5) 0.061(3) Uani 0.666(12) 1 d D . P A 1
C61 C 0.2905(8) 0.0050(3) 0.6311(4) 0.0360(14) Uani 1 1 d D . . . .
F4' F 0.1794(13) -0.0118(6) 0.6186(8) 0.047(4) Uani 0.334(12) 1 d D . P A 2
F5' F 0.3121(19) 0.0016(5) 0.6833(5) 0.048(3) Uani 0.334(12) 1 d D . P A 2
F6' F 0.3757(17) -0.0189(5) 0.6073(9) 0.060(4) Uani 0.334(12) 1 d D . P A 2
F7 F 0.9009(6) -0.0106(2) 0.5801(3) 0.0747(17) Uani 1 1 d . . . . .
F8 F 0.8765(6) 0.03253(19) 0.5151(3) 0.0666(16) Uani 1 1 d . . . . .
F9 F 0.7135(5) 0.0014(2) 0.5451(3) 0.0740(19) Uani 1 1 d . . . . .
F10 F 1.0065(6) 0.0759(2) 0.7552(3) 0.0832(19) Uani 1 1 d . . . . .
F11 F 0.9832(5) 0.1423(2) 0.7434(3) 0.0696(17) Uani 1 1 d . . . . .
F12 F 1.1112(4) 0.10783(19) 0.6956(2) 0.0548(14) Uani 1 1 d . . . . .
F13 F 0.5912(5) 0.27221(17) 0.8243(2) 0.0506(14) Uani 1 1 d . . . . .
F14 F 0.6346(5) 0.28388(18) 0.7412(2) 0.0536(13) Uani 1 1 d . . . . .
F15 F 0.7609(4) 0.24611(18) 0.7929(3) 0.0554(15) Uani 1 1 d . . . . .
F16 F 0.3618(5) 0.14478(19) 0.8699(2) 0.0509(14) Uani 1 1 d . . . . .
F17 F 0.2278(5) 0.1326(2) 0.8037(2) 0.0789(19) Uani 1 1 d . . . . .
F18 F 0.3851(7) 0.0904(2) 0.8197(3) 0.0809(19) Uani 1 1 d . . . . .
F19 F 0.3311(6) 0.28905(19) 0.5683(3) 0.083(2) Uani 1 1 d . . . . .
F20 F 0.4921(7) 0.3135(2) 0.6113(3) 0.0863(19) Uani 1 1 d . . . . .
F21 F 0.4712(8) 0.3241(2) 0.5262(3) 0.096(2) Uani 1 1 d . . . . .
F22 F 0.9022(4) 0.22109(19) 0.4916(2) 0.0541(14) Uani 1 1 d . . . . .
F23 F 0.7668(6) 0.2375(3) 0.4284(3) 0.091(2) Uani 1 1 d . . . . .
F24 F 0.7986(5) 0.1723(2) 0.4518(3) 0.0642(16) Uani 1 1 d . . . . .
P1 P -0.24836(18) -0.10283(7) 0.73185(9) 0.0220(5) Uani 1 1 d . . . . .
P2 P -0.16031(19) -0.19390(7) 0.74293(9) 0.0244(5) Uani 1 1 d . . . . .
Fe1 Fe -0.05601(11) -0.12482(4) 0.96698(5) 0.0304(3) Uani 1 1 d . . . . .
Fe2 Fe 0.27045(10) -0.04309(4) 0.84721(5) 0.0264(3) Uani 1 1 d . . . . .
Ru1 Ru -0.04872(5) -0.13294(2) 0.72536(3) 0.01991(19) Uani 1 1 d . . . . .
Cl1 Cl 0.2958(4) -0.10524(15) 1.0793(2) 0.1197(14) Uani 1 1 d . . . . .
Cl2 Cl 0.3098(4) -0.02300(15) 1.03107(18) 0.1069(13) Uani 1 1 d . . . . .
Cl3 Cl 0.5295(4) -0.07468(16) 1.03663(19) 0.1199(15) Uani 1 1 d . . . . .
B1 B 0.5495(8) 0.1433(3) 0.6294(4) 0.0238(10) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0336
-1 -44 -5 0.0111
1 44 6 0.0477
0 -1 -2 0.0097
0 1 2 0.0468
2 0 -1 0.2642
-2 0 1 0.2594
0 1 -2 0.0176
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 168.2(6) . . ?
C1 C2 C13 121.7(7) . . ?
C1 C2 C3 116.7(8) . . ?
C13 C2 C3 121.6(7) . . ?
C4 C3 C7 106.0(7) . . ?
C4 C3 C2 125.9(7) . . ?
C7 C3 C2 128.2(7) . . ?
C4 C3 Fe1 68.5(5) . . ?
C7 C3 Fe1 69.0(5) . . ?
C2 C3 Fe1 127.9(6) . . ?
C5 C4 C3 109.2(8) . . ?
C5 C4 Fe1 70.6(5) . . ?
C3 C4 Fe1 70.6(5) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Fe1 C4 H4 125.1 . . ?
C4 C5 C6 107.2(8) . . ?
C4 C5 Fe1 68.7(5) . . ?
C6 C5 Fe1 69.4(5) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 H5 126.4 . . ?
Fe1 C5 H5 127.1 . . ?
C7 C6 C5 108.3(8) . . ?
C7 C6 Fe1 69.8(5) . . ?
C5 C6 Fe1 70.0(5) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C3 109.3(8) . . ?
C6 C7 Fe1 70.0(5) . . ?
C3 C7 Fe1 70.1(4) . . ?
C6 C7 H7 125.3 . . ?
C3 C7 H7 125.3 . . ?
Fe1 C7 H7 126.1 . . ?
C12 C8 C9 106.7(9) . . ?
C12 C8 Fe1 69.9(5) . . ?
C9 C8 Fe1 68.7(5) . . ?
C12 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 108.7(9) . . ?
C10 C9 Fe1 70.9(5) . . ?
C8 C9 Fe1 70.6(5) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 124.4 . . ?
C11 C10 C9 107.1(9) . . ?
C11 C10 Fe1 69.7(5) . . ?
C9 C10 Fe1 68.8(5) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
Fe1 C10 H10 126.6 . . ?
C10 C11 C12 110.1(10) . . ?
C10 C11 Fe1 70.9(6) . . ?
C12 C11 Fe1 70.6(6) . . ?
C10 C11 H11 124.9 . . ?
C12 C11 H11 124.9 . . ?
Fe1 C11 H11 125.1 . . ?
C11 C12 C8 107.3(9) . . ?
C11 C12 Fe1 69.4(6) . . ?
C8 C12 Fe1 69.8(6) . . ?
C11 C12 H12 126.3 . . ?
C8 C12 H12 126.3 . . ?
Fe1 C12 H12 126.0 . . ?
C14 C13 C17 106.1(7) . . ?
C14 C13 C2 128.0(8) . . ?
C17 C13 C2 125.9(8) . . ?
C14 C13 Fe2 68.9(4) . . ?
C17 C13 Fe2 69.3(4) . . ?
C2 C13 Fe2 125.9(5) . . ?
C15 C14 C13 108.3(8) . . ?
C15 C14 Fe2 69.9(5) . . ?
C13 C14 Fe2 70.0(5) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe2 C14 H14 125.8 . . ?
C16 C15 C14 108.7(8) . . ?
C16 C15 Fe2 70.6(5) . . ?
C14 C15 Fe2 69.1(5) . . ?
C16 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
Fe2 C15 H15 126.3 . . ?
C15 C16 C17 107.8(8) . . ?
C15 C16 Fe2 69.3(5) . . ?
C17 C16 Fe2 69.4(5) . . ?
C15 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Fe2 C16 H16 126.8 . . ?
C16 C17 C13 109.1(8) . . ?
C16 C17 Fe2 70.3(5) . . ?
C13 C17 Fe2 69.3(4) . . ?
C16 C17 H17 125.4 . . ?
C13 C17 H17 125.4 . . ?
Fe2 C17 H17 126.5 . . ?
C22 C18 C19 106.5(9) . . ?
C22 C18 Fe2 69.6(5) . . ?
C19 C18 Fe2 69.3(5) . . ?
C22 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
Fe2 C18 H18 126.0 . . ?
C20 C19 C18 109.3(9) . . ?
C20 C19 Fe2 71.0(5) . . ?
C18 C19 Fe2 69.5(5) . . ?
C20 C19 H19 125.3 . . ?
C18 C19 H19 125.3 . . ?
Fe2 C19 H19 125.8 . . ?
C19 C20 C21 107.8(9) . . ?
C19 C20 Fe2 69.3(5) . . ?
C21 C20 Fe2 69.5(5) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
Fe2 C20 H20 126.7 . . ?
C22 C21 C20 108.2(9) . . ?
C22 C21 Fe2 69.3(5) . . ?
C20 C21 Fe2 69.9(5) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe2 C21 H21 126.5 . . ?
C21 C22 C18 108.2(9) . . ?
C21 C22 Fe2 70.3(5) . . ?
C18 C22 Fe2 69.5(5) . . ?
C21 C22 H22 125.9 . . ?
C18 C22 H22 125.9 . . ?
Fe2 C22 H22 125.9 . . ?
C24 C23 C27 108.1(8) . . ?
C24 C23 Ru1 72.1(5) . . ?
C27 C23 Ru1 71.8(4) . . ?
C24 C23 H23 125.9 . . ?
C27 C23 H23 125.9 . . ?
Ru1 C23 H23 121.8 . . ?
C23 C24 C25 108.4(7) . . ?
C23 C24 Ru1 71.8(4) . . ?
C25 C24 Ru1 72.3(4) . . ?
C23 C24 H24 125.8 . . ?
C25 C24 H24 125.8 . . ?
Ru1 C24 H24 121.8 . . ?
C24 C25 C26 107.7(8) . . ?
C24 C25 Ru1 71.5(4) . . ?
C26 C25 Ru1 71.3(4) . . ?
C24 C25 H25 126.2 . . ?
C26 C25 H25 126.2 . . ?
Ru1 C25 H25 122.7 . . ?
C27 C26 C25 108.1(8) . . ?
C27 C26 Ru1 71.9(5) . . ?
C25 C26 Ru1 72.2(5) . . ?
C27 C26 H26 125.9 . . ?
C25 C26 H26 125.9 . . ?
Ru1 C26 H26 121.7 . . ?
C26 C27 C23 107.7(8) . . ?
C26 C27 Ru1 71.9(5) . . ?
C23 C27 Ru1 71.5(5) . . ?
C26 C27 H27 126.2 . . ?
C23 C27 H27 126.2 . . ?
Ru1 C27 H27 122.2 . . ?
C29 C28 C33 116.6(8) . . ?
C29 C28 P1 120.8(6) . . ?
C33 C28 P1 122.6(7) . . ?
C30 C29 C28 121.7(8) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 120.5(9) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.4(9) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.9(9) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C35 C34 C39 117.9(7) . . ?
C35 C34 P1 119.9(6) . . ?
C39 C34 P1 122.1(6) . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 120.9(8) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C41 C40 P1 109.9(6) . . ?
C41 C40 H40A 109.7 . . ?
P1 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
P1 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 P2 110.4(5) . . ?
C40 C41 H41A 109.6 . . ?
P2 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
P2 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C47 C42 C43 117.6(8) . . ?
C47 C42 P2 120.7(6) . . ?
C43 C42 P2 121.7(6) . . ?
C44 C43 C42 121.2(8) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.0(9) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.1(9) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 122.0(9) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C42 120.1(9) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C49 C48 C53 117.7(9) . . ?
C49 C48 P2 121.8(7) . . ?
C53 C48 P2 120.1(7) . . ?
C50 C49 C48 119.8(10) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 122.2(11) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 119.7(11) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 119.9(11) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C48 120.7(10) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C55 C54 C59 115.8(7) . . ?
C55 C54 B1 123.0(7) . . ?
C59 C54 B1 121.1(7) . . ?
C56 C55 C54 121.8(8) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 121.7(7) . . ?
C57 C56 C60 117.4(7) . . ?
C55 C56 C60 120.8(7) . . ?
C56 C57 C58 117.9(7) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
C59 C58 C57 120.5(8) . . ?
C59 C58 C61 119.0(7) . . ?
C57 C58 C61 120.5(7) . . ?
C58 C59 C54 122.3(7) . . ?
C58 C59 H59 118.9 . . ?
C54 C59 H59 118.9 . . ?
F3 C60 F2 107.0(7) . . ?
F3 C60 F1 105.9(6) . . ?
F2 C60 F1 105.3(6) . . ?
F3 C60 C56 113.6(6) . . ?
F2 C60 C56 112.5(7) . . ?
F1 C60 C56 112.0(7) . . ?
C67 C62 C63 116.0(7) . . ?
C67 C62 B1 122.4(7) . . ?
C63 C62 B1 121.5(7) . . ?
C62 C63 C64 121.6(8) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 120.3(8) . . ?
C65 C64 C68 120.3(8) . . ?
C63 C64 C68 119.4(8) . . ?
C66 C65 C64 118.3(8) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C65 C66 C67 121.7(8) . . ?
C65 C66 C69 118.8(8) . . ?
C67 C66 C69 119.4(9) . . ?
C66 C67 C62 122.0(8) . . ?
C66 C67 H67 119.0 . . ?
C62 C67 H67 119.0 . . ?
F9 C68 F8 107.7(9) . . ?
F9 C68 F7 106.0(8) . . ?
F8 C68 F7 103.2(7) . . ?
F9 C68 C64 114.0(7) . . ?
F8 C68 C64 113.5(8) . . ?
F7 C68 C64 111.8(8) . . ?
F10 C69 F11 106.8(9) . . ?
F10 C69 F12 105.5(8) . . ?
F11 C69 F12 105.0(8) . . ?
F10 C69 C66 112.4(9) . . ?
F11 C69 C66 114.7(8) . . ?
F12 C69 C66 111.7(8) . . ?
C71 C70 C75 114.6(7) . . ?
C71 C70 B1 121.4(7) . . ?
C75 C70 B1 123.8(7) . . ?
C72 C71 C70 123.9(8) . . ?
C72 C71 H71 118.1 . . ?
C70 C71 H71 118.1 . . ?
C73 C72 C71 119.2(8) . . ?
C73 C72 C76 121.8(8) . . ?
C71 C72 C76 119.0(8) . . ?
C74 C73 C72 119.2(8) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C75 121.1(8) . . ?
C73 C74 C77 121.5(8) . . ?
C75 C74 C77 117.4(8) . . ?
C74 C75 C70 122.1(8) . . ?
C74 C75 H75 119.0 . . ?
C70 C75 H75 119.0 . . ?
F15 C76 F13 106.6(7) . . ?
F15 C76 F14 106.1(7) . . ?
F13 C76 F14 105.3(8) . . ?
F15 C76 C72 111.8(8) . . ?
F13 C76 C72 113.4(7) . . ?
F14 C76 C72 113.1(8) . . ?
F17 C77 F18 107.7(8) . . ?
F17 C77 F16 105.5(8) . . ?
F18 C77 F16 106.2(8) . . ?
F17 C77 C74 112.3(8) . . ?
F18 C77 C74 112.7(8) . . ?
F16 C77 C74 112.0(8) . . ?
C83 C78 C79 114.8(7) . . ?
C83 C78 B1 123.6(7) . . ?
C79 C78 B1 121.5(7) . . ?
C80 C79 C78 122.9(8) . . ?
C80 C79 H79 118.5 . . ?
C78 C79 H79 118.5 . . ?
C79 C80 C81 121.0(8) . . ?
C79 C80 C84 119.3(8) . . ?
C81 C80 C84 119.7(8) . . ?
C82 C81 C80 117.1(8) . . ?
C82 C81 H81 121.4 . . ?
C80 C81 H81 121.4 . . ?
C81 C82 C83 121.1(8) . . ?
C81 C82 C85 118.8(8) . . ?
C83 C82 C85 120.1(8) . . ?
C78 C83 C82 123.1(8) . . ?
C78 C83 H83 118.5 . . ?
C82 C83 H83 118.5 . . ?
F20 C84 F21 106.0(9) . . ?
F20 C84 F19 103.3(9) . . ?
F21 C84 F19 106.4(9) . . ?
F20 C84 C80 112.3(9) . . ?
F21 C84 C80 115.2(9) . . ?
F19 C84 C80 112.8(8) . . ?
F22 C85 F23 104.8(8) . . ?
F22 C85 F24 103.9(7) . . ?
F23 C85 F24 108.3(8) . . ?
F22 C85 C82 112.3(7) . . ?
F23 C85 C82 113.7(8) . . ?
F24 C85 C82 113.0(8) . . ?
Cl3 C86 Cl1 115.0(8) . . ?
Cl3 C86 Cl2 110.5(8) . . ?
Cl1 C86 Cl2 113.1(7) . . ?
Cl3 C86 H86 105.8 . . ?
Cl1 C86 H86 105.8 . . ?
Cl2 C86 H86 105.8 . . ?
F5' C61 F4' 107.9(12) . . ?
F6 C61 F4 106.7(9) . . ?
F5' C61 F6' 107.5(11) . . ?
F4' C61 F6' 106.1(12) . . ?
F6 C61 F5 101.5(8) . . ?
F4 C61 F5 102.2(9) . . ?
F5' C61 C58 115.3(10) . . ?
F6 C61 C58 117.4(8) . . ?
F4' C61 C58 112.6(11) . . ?
F4 C61 C58 115.2(9) . . ?
F6' C61 C58 107.0(10) . . ?
F5 C61 C58 111.8(8) . . ?
C28 P1 C34 103.6(4) . . ?
C28 P1 C40 105.8(4) . . ?
C34 P1 C40 104.7(4) . . ?
C28 P1 Ru1 119.6(2) . . ?
C34 P1 Ru1 116.8(3) . . ?
C40 P1 Ru1 105.0(3) . . ?
C42 P2 C48 103.5(4) . . ?
C42 P2 C41 105.3(4) . . ?
C48 P2 C41 106.7(4) . . ?
C42 P2 Ru1 117.5(3) . . ?
C48 P2 Ru1 112.5(3) . . ?
C41 P2 Ru1 110.5(3) . . ?
C9 Fe1 C11 66.9(4) . . ?
C9 Fe1 C4 106.0(4) . . ?
C11 Fe1 C4 155.3(4) . . ?
C9 Fe1 C8 40.7(4) . . ?
C11 Fe1 C8 67.3(4) . . ?
C4 Fe1 C8 123.9(4) . . ?
C9 Fe1 C12 67.8(4) . . ?
C11 Fe1 C12 39.9(4) . . ?
C4 Fe1 C12 161.7(4) . . ?
C8 Fe1 C12 40.3(4) . . ?
C9 Fe1 C10 40.2(4) . . ?
C11 Fe1 C10 39.4(4) . . ?
C4 Fe1 C10 119.9(4) . . ?
C8 Fe1 C10 67.9(4) . . ?
C12 Fe1 C10 67.3(4) . . ?
C9 Fe1 C7 156.8(4) . . ?
C11 Fe1 C7 127.5(4) . . ?
C4 Fe1 C7 68.2(3) . . ?
C8 Fe1 C7 122.5(4) . . ?
C12 Fe1 C7 110.2(4) . . ?
C10 Fe1 C7 162.3(4) . . ?
C9 Fe1 C6 160.6(4) . . ?
C11 Fe1 C6 110.0(4) . . ?
C4 Fe1 C6 68.3(4) . . ?
C8 Fe1 C6 157.7(4) . . ?
C12 Fe1 C6 123.2(4) . . ?
C10 Fe1 C6 125.1(4) . . ?
C7 Fe1 C6 40.2(3) . . ?
C9 Fe1 C5 123.2(4) . . ?
C11 Fe1 C5 121.8(4) . . ?
C4 Fe1 C5 40.7(3) . . ?
C8 Fe1 C5 160.3(4) . . ?
C12 Fe1 C5 157.2(4) . . ?
C10 Fe1 C5 107.0(4) . . ?
C7 Fe1 C5 68.0(3) . . ?
C6 Fe1 C5 40.6(3) . . ?
C9 Fe1 C3 120.1(4) . . ?
C11 Fe1 C3 163.3(4) . . ?
C4 Fe1 C3 41.0(3) . . ?
C8 Fe1 C3 107.3(3) . . ?
C12 Fe1 C3 125.8(4) . . ?
C10 Fe1 C3 155.1(4) . . ?
C7 Fe1 C3 40.9(3) . . ?
C6 Fe1 C3 68.6(3) . . ?
C5 Fe1 C3 68.8(3) . . ?
C19 Fe2 C14 107.7(4) . . ?
C19 Fe2 C18 41.3(4) . . ?
C14 Fe2 C18 125.7(4) . . ?
C19 Fe2 C22 68.5(4) . . ?
C14 Fe2 C22 163.5(4) . . ?
C18 Fe2 C22 40.9(4) . . ?
C19 Fe2 C15 126.1(4) . . ?
C14 Fe2 C15 41.1(3) . . ?
C18 Fe2 C15 163.8(4) . . ?
C22 Fe2 C15 154.1(4) . . ?
C19 Fe2 C13 119.9(4) . . ?
C14 Fe2 C13 41.0(3) . . ?
C18 Fe2 C13 106.8(3) . . ?
C22 Fe2 C13 125.8(4) . . ?
C15 Fe2 C13 69.0(3) . . ?
C19 Fe2 C21 67.6(4) . . ?
C14 Fe2 C21 154.5(4) . . ?
C18 Fe2 C21 68.4(4) . . ?
C22 Fe2 C21 40.5(4) . . ?
C15 Fe2 C21 119.9(4) . . ?
C13 Fe2 C21 163.5(4) . . ?
C19 Fe2 C17 155.7(4) . . ?
C14 Fe2 C17 68.6(3) . . ?
C18 Fe2 C17 120.2(4) . . ?
C22 Fe2 C17 108.0(4) . . ?
C15 Fe2 C17 67.7(3) . . ?
C13 Fe2 C17 41.4(3) . . ?
C21 Fe2 C17 126.2(4) . . ?
C19 Fe2 C20 39.7(4) . . ?
C14 Fe2 C20 119.7(4) . . ?
C18 Fe2 C20 68.5(4) . . ?
C22 Fe2 C20 68.3(4) . . ?
C15 Fe2 C20 108.0(4) . . ?
C13 Fe2 C20 154.0(4) . . ?
C21 Fe2 C20 40.6(4) . . ?
C17 Fe2 C20 163.3(4) . . ?
C19 Fe2 C16 162.7(4) . . ?
C14 Fe2 C16 68.6(3) . . ?
C18 Fe2 C16 154.5(4) . . ?
C22 Fe2 C16 119.9(4) . . ?
C15 Fe2 C16 40.2(3) . . ?
C13 Fe2 C16 69.1(3) . . ?
C21 Fe2 C16 108.0(4) . . ?
C17 Fe2 C16 40.3(3) . . ?
C20 Fe2 C16 126.2(4) . . ?
C1 Ru1 C23 96.0(3) . . ?
C1 Ru1 C26 156.0(3) . . ?
C23 Ru1 C26 60.7(3) . . ?
C1 Ru1 C27 126.3(3) . . ?
C23 Ru1 C27 36.6(3) . . ?
C26 Ru1 C27 36.3(3) . . ?
C1 Ru1 C24 97.5(3) . . ?
C23 Ru1 C24 36.1(3) . . ?
C26 Ru1 C24 60.6(3) . . ?
C27 Ru1 C24 60.7(3) . . ?
C1 Ru1 C25 128.9(3) . . ?
C23 Ru1 C25 60.4(3) . . ?
C26 Ru1 C25 36.4(3) . . ?
C27 Ru1 C25 60.6(3) . . ?
C24 Ru1 C25 36.2(3) . . ?
C1 Ru1 P2 96.6(2) . . ?
C23 Ru1 P2 149.6(2) . . ?
C26 Ru1 P2 101.5(2) . . ?
C27 Ru1 P2 136.9(2) . . ?
C24 Ru1 P2 114.5(2) . . ?
C25 Ru1 P2 90.3(2) . . ?
C1 Ru1 P1 87.0(2) . . ?
C23 Ru1 P1 126.1(2) . . ?
C26 Ru1 P1 110.9(2) . . ?
C27 Ru1 P1 102.6(2) . . ?
C24 Ru1 P1 161.9(2) . . ?
C25 Ru1 P1 144.1(2) . . ?
P2 Ru1 P1 82.17(8) . . ?
C78 B1 C70 110.1(7) . . ?
C78 B1 C62 108.1(6) . . ?
C70 B1 C62 109.2(7) . . ?
C78 B1 C54 110.7(7) . . ?
C70 B1 C54 108.8(6) . . ?
C62 B1 C54 110.0(7) . . ?
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 1.337(11) . ?
C1 Ru1 1.840(8) . ?
C2 C13 1.468(11) . ?
C2 C3 1.482(11) . ?
C3 C4 1.433(12) . ?
C3 C7 1.434(11) . ?
C3 Fe1 2.061(8) . ?
C4 C5 1.423(12) . ?
C4 Fe1 2.034(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.426(12) . ?
C5 Fe1 2.059(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(12) . ?
C6 Fe1 2.050(8) . ?
C6 H6 0.9300 . ?
C7 Fe1 2.047(8) . ?
C7 H7 0.9300 . ?
C8 C12 1.409(13) . ?
C8 C9 1.414(13) . ?
C8 Fe1 2.044(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(13) . ?
C9 Fe1 2.018(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(13) . ?
C10 Fe1 2.046(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(13) . ?
C11 Fe1 2.030(10) . ?
C11 H11 0.9300 . ?
C12 Fe1 2.046(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.423(11) . ?
C13 C17 1.440(11) . ?
C13 Fe2 2.037(7) . ?
C14 C15 1.422(12) . ?
C14 Fe2 2.023(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(12) . ?
C15 Fe2 2.033(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.407(12) . ?
C16 Fe2 2.050(8) . ?
C16 H16 0.9300 . ?
C17 Fe2 2.038(8) . ?
C17 H17 0.9300 . ?
C18 C22 1.415(13) . ?
C18 C19 1.425(13) . ?
C18 Fe2 2.025(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(13) . ?
C19 Fe2 2.022(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(13) . ?
C20 Fe2 2.043(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(13) . ?
C21 Fe2 2.038(9) . ?
C21 H21 0.9300 . ?
C22 Fe2 2.025(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(12) . ?
C23 C27 1.417(11) . ?
C23 Ru1 2.253(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(12) . ?
C24 Ru1 2.258(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.414(11) . ?
C25 Ru1 2.269(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.405(12) . ?
C26 Ru1 2.257(8) . ?
C26 H26 0.9300 . ?
C27 Ru1 2.257(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(12) . ?
C28 C33 1.415(11) . ?
C28 P1 1.790(9) . ?
C29 C30 1.370(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.382(11) . ?
C34 C39 1.412(10) . ?
C34 P1 1.817(8) . ?
C35 C36 1.381(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.511(11) . ?
C40 P1 1.828(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 P2 1.854(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C47 1.394(11) . ?
C42 C43 1.400(11) . ?
C42 P2 1.803(8) . ?
C43 C44 1.363(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.348(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(12) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.392(13) . ?
C48 C53 1.416(12) . ?
C48 P2 1.807(9) . ?
C49 C50 1.376(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.351(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.379(13) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.393(10) . ?
C54 C59 1.404(11) . ?
C54 B1 1.649(12) . ?
C55 C56 1.386(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.368(11) . ?
C56 C60 1.496(11) . ?
C57 C58 1.393(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(11) . ?
C58 C61 1.483(12) . ?
C59 H59 0.9300 . ?
C60 F3 1.329(9) . ?
C60 F2 1.338(9) . ?
C60 F1 1.342(9) . ?
C62 C67 1.399(11) . ?
C62 C63 1.401(11) . ?
C62 B1 1.645(12) . ?
C63 C64 1.403(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.393(12) . ?
C64 C68 1.469(13) . ?
C65 C66 1.365(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.381(11) . ?
C66 C69 1.499(12) . ?
C67 H67 0.9300 . ?
C68 F9 1.308(10) . ?
C68 F8 1.321(11) . ?
C68 F7 1.350(11) . ?
C69 F10 1.319(12) . ?
C69 F11 1.326(12) . ?
C69 F12 1.339(10) . ?
C70 C71 1.398(11) . ?
C70 C75 1.410(11) . ?
C70 B1 1.636(13) . ?
C71 C72 1.394(11) . ?
C71 H71 0.9300 . ?
C72 C73 1.388(12) . ?
C72 C76 1.475(12) . ?
C73 C74 1.369(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.395(12) . ?
C74 C77 1.492(12) . ?
C75 H75 0.9300 . ?
C76 F15 1.323(9) . ?
C76 F13 1.329(10) . ?
C76 F14 1.348(11) . ?
C77 F17 1.317(11) . ?
C77 F18 1.321(12) . ?
C77 F16 1.337(11) . ?
C78 C83 1.384(10) . ?
C78 C79 1.399(11) . ?
C78 B1 1.632(12) . ?
C79 C80 1.379(11) . ?
C79 H79 0.9300 . ?
C80 C81 1.392(11) . ?
C80 C84 1.482(13) . ?
C81 C82 1.380(11) . ?
C81 H81 0.9300 . ?
C82 C83 1.389(11) . ?
C82 C85 1.496(11) . ?
C83 H83 0.9300 . ?
C84 F20 1.309(13) . ?
C84 F21 1.322(12) . ?
C84 F19 1.343(11) . ?
C85 F22 1.323(10) . ?
C85 F23 1.325(11) . ?
C85 F24 1.328(11) . ?
C86 Cl3 1.696(13) . ?
C86 Cl1 1.697(13) . ?
C86 Cl2 1.718(13) . ?
C86 H86 0.9800 . ?
F4 C61 1.303(11) . ?
F5 C61 1.346(11) . ?
F6 C61 1.293(11) . ?
C61 F5' 1.286(13) . ?
C61 F4' 1.294(14) . ?
C61 F6' 1.320(17) . ?
P1 Ru1 2.297(2) . ?
P2 Ru1 2.295(2) . ?
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
Ru1 C1 C2 C13 50(4) . . . . ?
Ru1 C1 C2 C3 -129(3) . . . . ?
C1 C2 C3 C4 -34.5(11) . . . . ?
C13 C2 C3 C4 146.5(8) . . . . ?
C1 C2 C3 C7 144.1(8) . . . . ?
C13 C2 C3 C7 -34.9(12) . . . . ?
C1 C2 C3 Fe1 -123.9(7) . . . . ?
C13 C2 C3 Fe1 57.1(9) . . . . ?
C7 C3 C4 C5 -1.1(9) . . . . ?
C2 C3 C4 C5 177.8(8) . . . . ?
Fe1 C3 C4 C5 -60.2(6) . . . . ?
C7 C3 C4 Fe1 59.2(6) . . . . ?
C2 C3 C4 Fe1 -122.0(8) . . . . ?
C3 C4 C5 C6 1.3(10) . . . . ?
Fe1 C4 C5 C6 -58.9(6) . . . . ?
C3 C4 C5 Fe1 60.2(6) . . . . ?
C4 C5 C6 C7 -1.0(10) . . . . ?
Fe1 C5 C6 C7 -59.5(6) . . . . ?
C4 C5 C6 Fe1 58.5(6) . . . . ?
C5 C6 C7 C3 0.4(10) . . . . ?
Fe1 C6 C7 C3 -59.3(6) . . . . ?
C5 C6 C7 Fe1 59.7(6) . . . . ?
C4 C3 C7 C6 0.4(9) . . . . ?
C2 C3 C7 C6 -178.4(8) . . . . ?
Fe1 C3 C7 C6 59.2(6) . . . . ?
C4 C3 C7 Fe1 -58.8(5) . . . . ?
C2 C3 C7 Fe1 122.4(9) . . . . ?
C12 C8 C9 C10 1.2(10) . . . . ?
Fe1 C8 C9 C10 61.0(6) . . . . ?
C12 C8 C9 Fe1 -59.9(6) . . . . ?
C8 C9 C10 C11 -1.4(10) . . . . ?
Fe1 C9 C10 C11 59.4(6) . . . . ?
C8 C9 C10 Fe1 -60.8(6) . . . . ?
C9 C10 C11 C12 1.1(11) . . . . ?
Fe1 C10 C11 C12 60.0(7) . . . . ?
C9 C10 C11 Fe1 -58.8(6) . . . . ?
C10 C11 C12 C8 -0.4(11) . . . . ?
Fe1 C11 C12 C8 59.7(6) . . . . ?
C10 C11 C12 Fe1 -60.1(7) . . . . ?
C9 C8 C12 C11 -0.5(10) . . . . ?
Fe1 C8 C12 C11 -59.5(6) . . . . ?
C9 C8 C12 Fe1 59.1(6) . . . . ?
C1 C2 C13 C14 177.9(7) . . . . ?
C3 C2 C13 C14 -3.1(11) . . . . ?
C1 C2 C13 C17 -2.6(11) . . . . ?
C3 C2 C13 C17 176.3(7) . . . . ?
C1 C2 C13 Fe2 -91.9(9) . . . . ?
C3 C2 C13 Fe2 87.1(9) . . . . ?
C17 C13 C14 C15 -0.1(8) . . . . ?
C2 C13 C14 C15 179.4(7) . . . . ?
Fe2 C13 C14 C15 59.6(5) . . . . ?
C17 C13 C14 Fe2 -59.7(5) . . . . ?
C2 C13 C14 Fe2 119.8(7) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
Fe2 C14 C15 C16 59.7(6) . . . . ?
C13 C14 C15 Fe2 -59.7(5) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
Fe2 C15 C16 C17 58.9(5) . . . . ?
C14 C15 C16 Fe2 -58.7(6) . . . . ?
C15 C16 C17 C13 -0.2(9) . . . . ?
Fe2 C16 C17 C13 58.6(5) . . . . ?
C15 C16 C17 Fe2 -58.8(6) . . . . ?
C14 C13 C17 C16 0.2(8) . . . . ?
C2 C13 C17 C16 -179.3(7) . . . . ?
Fe2 C13 C17 C16 -59.2(5) . . . . ?
C14 C13 C17 Fe2 59.4(5) . . . . ?
C2 C13 C17 Fe2 -120.1(7) . . . . ?
C22 C18 C19 C20 -0.2(9) . . . . ?
Fe2 C18 C19 C20 -60.0(6) . . . . ?
C22 C18 C19 Fe2 59.9(5) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
Fe2 C19 C20 C21 -59.0(6) . . . . ?
C18 C19 C20 Fe2 59.1(6) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
Fe2 C20 C21 C22 -58.9(6) . . . . ?
C19 C20 C21 Fe2 58.9(6) . . . . ?
C20 C21 C22 C18 -0.1(9) . . . . ?
Fe2 C21 C22 C18 -59.4(5) . . . . ?
C20 C21 C22 Fe2 59.3(6) . . . . ?
C19 C18 C22 C21 0.2(9) . . . . ?
Fe2 C18 C22 C21 59.9(6) . . . . ?
C19 C18 C22 Fe2 -59.7(5) . . . . ?
C27 C23 C24 C25 0.2(8) . . . . ?
Ru1 C23 C24 C25 63.5(5) . . . . ?
C27 C23 C24 Ru1 -63.2(5) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
Ru1 C24 C25 C26 62.5(5) . . . . ?
C23 C24 C25 Ru1 -63.1(5) . . . . ?
C24 C25 C26 C27 0.7(8) . . . . ?
Ru1 C25 C26 C27 63.3(5) . . . . ?
C24 C25 C26 Ru1 -62.6(5) . . . . ?
C25 C26 C27 C23 -0.6(8) . . . . ?
Ru1 C26 C27 C23 63.0(5) . . . . ?
C25 C26 C27 Ru1 -63.6(5) . . . . ?
C24 C23 C27 C26 0.2(8) . . . . ?
Ru1 C23 C27 C26 -63.2(5) . . . . ?
C24 C23 C27 Ru1 63.4(5) . . . . ?
C33 C28 C29 C30 -2.6(11) . . . . ?
P1 C28 C29 C30 176.6(6) . . . . ?
C28 C29 C30 C31 2.2(12) . . . . ?
C29 C30 C31 C32 -0.8(12) . . . . ?
C30 C31 C32 C33 0.1(13) . . . . ?
C31 C32 C33 C28 -0.7(12) . . . . ?
C29 C28 C33 C32 1.9(11) . . . . ?
P1 C28 C33 C32 -177.4(6) . . . . ?
C39 C34 C35 C36 0.4(12) . . . . ?
P1 C34 C35 C36 179.5(7) . . . . ?
C34 C35 C36 C37 -1.7(13) . . . . ?
C35 C36 C37 C38 0.5(13) . . . . ?
C36 C37 C38 C39 1.8(14) . . . . ?
C37 C38 C39 C34 -3.1(14) . . . . ?
C35 C34 C39 C38 2.0(13) . . . . ?
P1 C34 C39 C38 -177.1(7) . . . . ?
P1 C40 C41 P2 39.7(7) . . . . ?
C47 C42 C43 C44 -0.7(13) . . . . ?
P2 C42 C43 C44 178.4(7) . . . . ?
C42 C43 C44 C45 0.4(14) . . . . ?
C43 C44 C45 C46 0.5(14) . . . . ?
C44 C45 C46 C47 -1.1(15) . . . . ?
C45 C46 C47 C42 0.8(15) . . . . ?
C43 C42 C47 C46 0.1(13) . . . . ?
P2 C42 C47 C46 -179.0(7) . . . . ?
C53 C48 C49 C50 2.7(13) . . . . ?
P2 C48 C49 C50 -170.2(8) . . . . ?
C48 C49 C50 C51 -2.3(16) . . . . ?
C49 C50 C51 C52 0.3(17) . . . . ?
C50 C51 C52 C53 1.2(16) . . . . ?
C51 C52 C53 C48 -0.8(14) . . . . ?
C49 C48 C53 C52 -1.2(13) . . . . ?
P2 C48 C53 C52 171.9(7) . . . . ?
C59 C54 C55 C56 -1.3(11) . . . . ?
B1 C54 C55 C56 -177.9(7) . . . . ?
C54 C55 C56 C57 -0.5(12) . . . . ?
C54 C55 C56 C60 -179.7(7) . . . . ?
C55 C56 C57 C58 2.0(12) . . . . ?
C60 C56 C57 C58 -178.8(7) . . . . ?
C56 C57 C58 C59 -1.8(12) . . . . ?
C56 C57 C58 C61 176.1(8) . . . . ?
C57 C58 C59 C54 -0.1(12) . . . . ?
C61 C58 C59 C54 -177.9(8) . . . . ?
C55 C54 C59 C58 1.6(12) . . . . ?
B1 C54 C59 C58 178.2(7) . . . . ?
C57 C56 C60 F3 -168.1(7) . . . . ?
C55 C56 C60 F3 11.0(11) . . . . ?
C57 C56 C60 F2 -46.5(10) . . . . ?
C55 C56 C60 F2 132.7(8) . . . . ?
C57 C56 C60 F1 71.9(9) . . . . ?
C55 C56 C60 F1 -108.9(8) . . . . ?
C67 C62 C63 C64 1.2(11) . . . . ?
B1 C62 C63 C64 179.7(7) . . . . ?
C62 C63 C64 C65 0.1(12) . . . . ?
C62 C63 C64 C68 -178.6(8) . . . . ?
C63 C64 C65 C66 -2.4(13) . . . . ?
C68 C64 C65 C66 176.3(8) . . . . ?
C64 C65 C66 C67 3.4(13) . . . . ?
C64 C65 C66 C69 -179.3(8) . . . . ?
C65 C66 C67 C62 -2.1(13) . . . . ?
C69 C66 C67 C62 -179.4(8) . . . . ?
C63 C62 C67 C66 -0.3(12) . . . . ?
B1 C62 C67 C66 -178.7(8) . . . . ?
C65 C64 C68 F9 146.4(9) . . . . ?
C63 C64 C68 F9 -34.8(13) . . . . ?
C65 C64 C68 F8 -89.8(11) . . . . ?
C63 C64 C68 F8 88.9(10) . . . . ?
C65 C64 C68 F7 26.3(12) . . . . ?
C63 C64 C68 F7 -155.0(8) . . . . ?
C65 C66 C69 F10 -66.9(12) . . . . ?
C67 C66 C69 F10 110.5(10) . . . . ?
C65 C66 C69 F11 170.8(9) . . . . ?
C67 C66 C69 F11 -11.8(13) . . . . ?
C65 C66 C69 F12 51.4(12) . . . . ?
C67 C66 C69 F12 -131.2(9) . . . . ?
C75 C70 C71 C72 -1.5(11) . . . . ?
B1 C70 C71 C72 -176.9(7) . . . . ?
C70 C71 C72 C73 0.7(12) . . . . ?
C70 C71 C72 C76 179.4(8) . . . . ?
C71 C72 C73 C74 0.6(12) . . . . ?
C76 C72 C73 C74 -178.1(8) . . . . ?
C72 C73 C74 C75 -0.9(13) . . . . ?
C72 C73 C74 C77 176.8(8) . . . . ?
C73 C74 C75 C70 0.0(12) . . . . ?
C77 C74 C75 C70 -177.8(8) . . . . ?
C71 C70 C75 C74 1.1(11) . . . . ?
B1 C70 C75 C74 176.4(7) . . . . ?
C73 C72 C76 F15 102.1(10) . . . . ?
C71 C72 C76 F15 -76.6(11) . . . . ?
C73 C72 C76 F13 -18.4(12) . . . . ?
C71 C72 C76 F13 162.8(8) . . . . ?
C73 C72 C76 F14 -138.3(8) . . . . ?
C71 C72 C76 F14 43.0(11) . . . . ?
C73 C74 C77 F17 109.9(10) . . . . ?
C75 C74 C77 F17 -72.3(11) . . . . ?
C73 C74 C77 F18 -128.3(9) . . . . ?
C75 C74 C77 F18 49.5(11) . . . . ?
C73 C74 C77 F16 -8.6(13) . . . . ?
C75 C74 C77 F16 169.2(8) . . . . ?
C83 C78 C79 C80 -1.8(11) . . . . ?
B1 C78 C79 C80 176.8(7) . . . . ?
C78 C79 C80 C81 2.4(13) . . . . ?
C78 C79 C80 C84 -176.1(8) . . . . ?
C79 C80 C81 C82 -0.7(12) . . . . ?
C84 C80 C81 C82 177.8(8) . . . . ?
C80 C81 C82 C83 -1.5(12) . . . . ?
C80 C81 C82 C85 -178.9(8) . . . . ?
C79 C78 C83 C82 -0.4(11) . . . . ?
B1 C78 C83 C82 -178.9(7) . . . . ?
C81 C82 C83 C78 2.0(12) . . . . ?
C85 C82 C83 C78 179.4(7) . . . . ?
C79 C80 C84 F20 68.3(12) . . . . ?
C81 C80 C84 F20 -110.2(10) . . . . ?
C79 C80 C84 F21 -170.3(9) . . . . ?
C81 C80 C84 F21 11.3(14) . . . . ?
C79 C80 C84 F19 -47.9(13) . . . . ?
C81 C80 C84 F19 133.6(9) . . . . ?
C81 C82 C85 F22 93.0(10) . . . . ?
C83 C82 C85 F22 -84.5(10) . . . . ?
C81 C82 C85 F23 -25.8(12) . . . . ?
C83 C82 C85 F23 156.7(8) . . . . ?
C81 C82 C85 F24 -149.9(8) . . . . ?
C83 C82 C85 F24 32.7(11) . . . . ?
C59 C58 C61 F5' 46.0(15) . . . . ?
C57 C58 C61 F5' -131.9(13) . . . . ?
C59 C58 C61 F6 -21.7(13) . . . . ?
C57 C58 C61 F6 160.4(9) . . . . ?
C59 C58 C61 F4' 170.4(12) . . . . ?
C57 C58 C61 F4' -7.5(15) . . . . ?
C59 C58 C61 F4 -148.8(11) . . . . ?
C57 C58 C61 F4 33.3(14) . . . . ?
C59 C58 C61 F6' -73.5(14) . . . . ?
C57 C58 C61 F6' 108.7(13) . . . . ?
C59 C58 C61 F5 95.0(11) . . . . ?
C57 C58 C61 F5 -82.9(12) . . . . ?
C29 C28 P1 C34 161.4(6) . . . . ?
C33 C28 P1 C34 -19.4(7) . . . . ?
C29 C28 P1 C40 51.5(7) . . . . ?
C33 C28 P1 C40 -129.3(6) . . . . ?
C29 C28 P1 Ru1 -66.6(7) . . . . ?
C33 C28 P1 Ru1 112.7(6) . . . . ?
C35 C34 P1 C28 86.1(7) . . . . ?
C39 C34 P1 C28 -94.9(7) . . . . ?
C35 C34 P1 C40 -163.3(7) . . . . ?
C39 C34 P1 C40 15.7(8) . . . . ?
C35 C34 P1 Ru1 -47.6(8) . . . . ?
C39 C34 P1 Ru1 131.4(6) . . . . ?
C41 C40 P1 C28 -179.3(5) . . . . ?
C41 C40 P1 C34 71.6(6) . . . . ?
C41 C40 P1 Ru1 -51.9(6) . . . . ?
C47 C42 P2 C48 -65.5(8) . . . . ?
C43 C42 P2 C48 115.4(7) . . . . ?
C47 C42 P2 C41 46.3(8) . . . . ?
C43 C42 P2 C41 -132.8(7) . . . . ?
C47 C42 P2 Ru1 169.8(6) . . . . ?
C43 C42 P2 Ru1 -9.3(8) . . . . ?
C49 C48 P2 C42 -28.0(8) . . . . ?
C53 C48 P2 C42 159.3(7) . . . . ?
C49 C48 P2 C41 -138.8(7) . . . . ?
C53 C48 P2 C41 48.5(8) . . . . ?
C49 C48 P2 Ru1 99.9(7) . . . . ?
C53 C48 P2 Ru1 -72.9(7) . . . . ?
C40 C41 P2 C42 116.8(6) . . . . ?
C40 C41 P2 C48 -133.6(6) . . . . ?
C40 C41 P2 Ru1 -11.0(6) . . . . ?
C2 C1 Ru1 C23 -7(3) . . . . ?
C2 C1 Ru1 C26 6(4) . . . . ?
C2 C1 Ru1 C27 -29(3) . . . . ?
C2 C1 Ru1 C24 29(3) . . . . ?
C2 C1 Ru1 C25 50(3) . . . . ?
C2 C1 Ru1 P2 145(3) . . . . ?
C2 C1 Ru1 P1 -133(3) . . . . ?
C83 C78 B1 C70 141.4(7) . . . . ?
C79 C78 B1 C70 -37.0(9) . . . . ?
C83 C78 B1 C62 22.2(10) . . . . ?
C79 C78 B1 C62 -156.2(7) . . . . ?
C83 C78 B1 C54 -98.3(8) . . . . ?
C79 C78 B1 C54 83.3(9) . . . . ?
C71 C70 B1 C78 -33.9(9) . . . . ?
C75 C70 B1 C78 151.2(7) . . . . ?
C71 C70 B1 C62 84.7(9) . . . . ?
C75 C70 B1 C62 -90.3(8) . . . . ?
C71 C70 B1 C54 -155.4(7) . . . . ?
C75 C70 B1 C54 29.7(10) . . . . ?
C67 C62 B1 C78 89.6(9) . . . . ?
C63 C62 B1 C78 -88.7(9) . . . . ?
C67 C62 B1 C70 -30.2(10) . . . . ?
C63 C62 B1 C70 151.5(7) . . . . ?
C67 C62 B1 C54 -149.4(7) . . . . ?
C63 C62 B1 C54 32.2(10) . . . . ?
C55 C54 B1 C78 -24.3(10) . . . . ?
C59 C54 B1 C78 159.3(7) . . . . ?
C55 C54 B1 C70 96.8(9) . . . . ?
C59 C54 B1 C70 -79.6(9) . . . . ?
C55 C54 B1 C62 -143.6(7) . . . . ?
C59 C54 B1 C62 39.9(10) . . . . ?
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
-0.0001 -1.0005 1.9988 -0.0163 -0.0599 0.0072
-1.0712 -43.6552 -5.4431 -0.9983 0.0583 -0.0092
0.5876 43.7042 5.6743 0.9974 -0.0585 0.0425
0.0013 -0.9976 -2.0014 -0.0283 0.0548 -0.0100
-0.0013 0.9976 2.0014 0.0283 -0.0548 0.0100
2.0000 0.0101 -0.9995 0.0082 0.0027 -0.1377
-2.0000 -0.0101 0.9995 -0.0082 -0.0027 0.1377
0.0001 1.0005 -1.9988 0.0163 0.0599 -0.0072
