#------------------------------------------------------------------------------
#$Date: 2025-03-04 19:04:16 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 297980 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/32/1573242.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_1573242
loop_
_publ_author_name
'Saib, Asad'
'Goy, Roman'
'Medlock, Jonathan'
'Wüstenberg, Bettina'
'Kociok-Köhn, Gabriele'
'Lyall, Catherine L.'
'Lowe, John P.'
'Hintermair, Ulrich'
_publ_section_title
;
 Catalyst speciation and deactivation in the ruthenium-mediated
 transformation of ethynyl-β-ionol to α,β-unsaturated esters for
 vitamin A synthesis
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              355
_journal_page_last               375
_journal_paper_doi               10.1039/D4CY01032A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C59 H69 O6 P2 Ru'
_chemical_formula_sum            'C59 H69 O6 P2 Ru'
_chemical_formula_weight         1037.15
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.4974(10)
_cell_angle_beta                 94.3216(10)
_cell_angle_gamma                118.4367(13)
_cell_formula_units_Z            2
_cell_length_a                   13.32259(17)
_cell_length_b                   13.34539(17)
_cell_length_c                   17.15744(18)
_cell_measurement_reflns_used    37096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.8270
_cell_measurement_theta_min      5.1900
_cell_volume                     2545.56(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.021
_diffrn_reflns_theta_min         3.866
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, n-hexane'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.214
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10098
_refine_ls_number_restraints     705
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0310
_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)+(0.0358P)²+2.7333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9957
_reflns_number_total             10098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy01032a2.cif
_cod_data_source_block           s22uh25
_cod_depositor_comments
'Adding full bibliography for 1573241--1573249.cif.'
_cod_original_cell_volume        2545.56(6)
_cod_database_code               1573242
_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.
;
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.522
_oxdiff_exptl_absorpt_empirical_full_min 0.819
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.47150(2) 0.23832(2) 0.23296(2) 0.01972(5) Uani 1 1 d . . . . .
P1 P 0.37323(4) 0.04142(4) 0.17374(3) 0.02097(10) Uani 1 1 d . . . . .
P2 P 0.50185(4) 0.24902(4) 0.10902(3) 0.01976(10) Uani 1 1 d . . . . .
O3 O 0.56919(12) 0.43099(12) 0.29175(9) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.47736(16) 0.46188(17) 0.39042(12) 0.0511(5) Uani 1 1 d . . . . .
O5 O 0.48627(13) 0.22738(13) 0.36010(9) 0.0286(3) Uani 1 1 d . . . . .
O6 O 0.62364(12) 0.25150(13) 0.29153(9) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.45701(18) 0.09928(17) 0.04060(12) 0.0234(4) Uani 1 1 d . . . . .
H1A H 0.440367 0.096139 -0.017416 0.028 Uiso 1 1 calc R U . . .
H1B H 0.520760 0.081809 0.048513 0.028 Uiso 1 1 calc R U . . .
C2 C 0.34764(18) 0.00683(18) 0.06073(12) 0.0257(4) Uani 1 1 d . . . . .
H2A H 0.332829 -0.074816 0.034755 0.031 Uiso 1 1 calc R U . . .
H2B H 0.278773 0.010893 0.039833 0.031 Uiso 1 1 calc R U . . .
C3 C 0.43840(19) -0.04704(18) 0.19253(12) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.5568(2) -0.0029(2) 0.19299(13) 0.0304(5) Uani 1 1 d . . . . .
H4 H 0.603442 0.074684 0.188012 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6071(2) -0.0714(2) 0.20067(15) 0.0378(5) Uani 1 1 d . . . . .
H5 H 0.687600 -0.040900 0.200314 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5402(3) -0.1839(3) 0.20884(15) 0.0430(6) Uani 1 1 d . . . . .
H6 H 0.574312 -0.231411 0.212633 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4240(3) -0.2272(2) 0.21148(16) 0.0437(6) Uani 1 1 d . . . . .
H7 H 0.378887 -0.303351 0.218966 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3729(2) -0.1593(2) 0.20317(14) 0.0341(5) Uani 1 1 d . . . . .
H8 H 0.292736 -0.189636 0.204775 0.041 Uiso 1 1 calc R U . . .
C9 C 0.22764(18) -0.04145(18) 0.19260(13) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.1346(2) -0.1374(2) 0.13078(15) 0.0332(5) Uani 1 1 d . . . . .
H10 H 0.146330 -0.159446 0.076971 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0255(2) -0.2003(2) 0.14758(16) 0.0418(6) Uani 1 1 d . . . . .
H11 H -0.037442 -0.265054 0.105235 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0079(2) -0.1693(2) 0.22542(18) 0.0466(6) Uani 1 1 d . . . . .
H12 H -0.066879 -0.213292 0.236928 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0991(2) -0.0739(2) 0.28712(17) 0.0455(6) Uani 1 1 d . . . . .
H13 H 0.086559 -0.052302 0.340740 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2088(2) -0.0097(2) 0.27076(15) 0.0354(5) Uani 1 1 d . . . . .
H14 H 0.271022 0.055883 0.313106 0.042 Uiso 1 1 calc R U . . .
C15 C 0.65175(17) 0.33703(17) 0.09721(13) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.74150(19) 0.41595(19) 0.16607(14) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.725216 0.423903 0.219419 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8551(2) 0.4831(2) 0.15636(16) 0.0370(5) Uani 1 1 d . . . . .
H17 H 0.915890 0.538342 0.203225 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8803(2) 0.4702(2) 0.07953(17) 0.0379(5) Uani 1 1 d . . . . .
H18 H 0.958272 0.515829 0.073656 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7916(2) 0.3905(2) 0.01052(16) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.808948 0.381036 -0.042487 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6777(2) 0.32478(19) 0.01937(14) 0.0294(4) Uani 1 1 d . . . . .
H20 H 0.616882 0.271097 -0.027821 0.035 Uiso 1 1 calc R U . . .
C21 C 0.42499(17) 0.30393(17) 0.05462(12) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.4443(2) 0.41790(19) 0.09243(14) 0.0303(5) Uani 1 1 d . . . . .
H22 H 0.496512 0.464378 0.144448 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3875(2) 0.4637(2) 0.05449(16) 0.0369(5) Uani 1 1 d . . . . .
H23 H 0.401989 0.541893 0.080370 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3103(2) 0.3968(2) -0.02050(16) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.271902 0.428693 -0.046372 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2893(2) 0.2830(2) -0.05775(16) 0.0388(5) Uani 1 1 d . . . . .
H25 H 0.235488 0.236155 -0.109139 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3464(2) 0.2370(2) -0.02034(14) 0.0321(5) Uani 1 1 d . . . . .
H26 H 0.331462 0.158649 -0.046433 0.038 Uiso 1 1 calc R U . . .
O1 O 0.31430(16) 0.23307(17) 0.19471(12) 0.0249(4) Uani 0.871(2) 1 d D U P A 1
O2 O 0.28760(15) 0.28769(17) 0.32073(11) 0.0325(4) Uani 0.871(2) 1 d D U P A 1
C27 C 0.2550(2) 0.2519(2) 0.24392(15) 0.0255(5) Uani 0.871(2) 1 d D U P A 1
C28 C 0.1384(2) 0.2345(2) 0.20737(15) 0.0252(5) Uani 0.871(2) 1 d D U P A 1
C29 C 0.0487(2) 0.1837(3) 0.25922(17) 0.0348(6) Uani 0.871(2) 1 d D U P A 1
H29A H 0.080031 0.236291 0.316872 0.042 Uiso 0.871(2) 1 calc R U P A 1
H29B H 0.033645 0.103239 0.258363 0.042 Uiso 0.871(2) 1 calc R U P A 1
C30 C -0.0665(3) 0.1750(3) 0.2247(2) 0.0416(8) Uani 0.871(2) 1 d D U P A 1
H30 H -0.125421 0.140299 0.257913 0.050 Uiso 0.871(2) 1 calc R U P A 1
C31 C -0.0426(3) 0.2998(3) 0.2288(2) 0.0476(8) Uani 0.871(2) 1 d D U P A 1
H31A H -0.116241 0.295356 0.207396 0.057 Uiso 0.871(2) 1 calc R U P A 1
H31B H -0.012588 0.351784 0.286639 0.057 Uiso 0.871(2) 1 calc R U P A 1
C32 C 0.0460(3) 0.3528(3) 0.1786(2) 0.0437(8) Uani 0.871(2) 1 d D U P A 1
H32 H 0.060870 0.434505 0.181355 0.052 Uiso 0.871(2) 1 calc R U P A 1
C33 C 0.1609(2) 0.3610(2) 0.21121(18) 0.0362(6) Uani 0.871(2) 1 d D U P A 1
H33A H 0.193908 0.414302 0.268658 0.043 Uiso 0.871(2) 1 calc R U P A 1
H33B H 0.218192 0.395594 0.177732 0.043 Uiso 0.871(2) 1 calc R U P A 1
C34 C 0.0900(2) 0.1553(2) 0.11764(16) 0.0332(6) Uani 0.871(2) 1 d D U P A 1
H34A H 0.147571 0.189800 0.084332 0.040 Uiso 0.871(2) 1 calc R U P A 1
H34B H 0.076123 0.074316 0.113676 0.040 Uiso 0.871(2) 1 calc R U P A 1
C35 C -0.1139(3) 0.0953(3) 0.1348(2) 0.0431(8) Uani 0.871(2) 1 d D U P A 1
H35A H -0.131231 0.013427 0.131640 0.052 Uiso 0.871(2) 1 calc R U P A 1
H35B H -0.187424 0.090284 0.112527 0.052 Uiso 0.871(2) 1 calc R U P A 1
C36 C -0.0025(3) 0.2713(3) 0.0886(2) 0.0475(8) Uani 0.871(2) 1 d D U P A 1
H36A H -0.076385 0.265801 0.066375 0.057 Uiso 0.871(2) 1 calc R U P A 1
H36B H 0.054363 0.305889 0.054856 0.057 Uiso 0.871(2) 1 calc R U P A 1
C37 C -0.0248(2) 0.1465(3) 0.08441(17) 0.0392(7) Uani 0.871(2) 1 d D U P A 1
H37 H -0.056433 0.093868 0.026037 0.047 Uiso 0.871(2) 1 calc R U P A 1
O1A O 0.3239(13) 0.2469(14) 0.2282(8) 0.0249(4) Uani 0.129(2) 1 d D U P A 2
O2A O 0.2209(8) 0.1186(8) 0.1053(6) 0.019(2) Uani 0.129(2) 1 d D U P A 2
C27A C 0.2321(11) 0.1900(10) 0.1710(7) 0.016(2) Uani 0.129(2) 1 d D U P A 2
C28A C 0.1280(13) 0.2087(15) 0.1803(10) 0.0252(5) Uani 0.129(2) 1 d D U P A 2
C29A C 0.0106(14) 0.0921(16) 0.1454(14) 0.062(4) Uani 0.129(2) 1 d D U P A 2
H29C H 0.007831 0.033003 0.172239 0.075 Uiso 0.129(2) 1 calc R U P A 2
H29D H 0.002533 0.058715 0.085790 0.075 Uiso 0.129(2) 1 calc R U P A 2
C30A C -0.0932(18) 0.114(2) 0.1595(14) 0.054(5) Uani 0.129(2) 1 d D U P A 2
H30A H -0.169909 0.037476 0.135795 0.064 Uiso 0.129(2) 1 calc R U P A 2
C31A C -0.078(2) 0.163(2) 0.2520(14) 0.055(5) Uani 0.129(2) 1 d D U P A 2
H31C H -0.145648 0.171670 0.263342 0.066 Uiso 0.129(2) 1 calc R U P A 2
H31D H -0.075754 0.105642 0.278866 0.066 Uiso 0.129(2) 1 calc R U P A 2
C32A C 0.0329(14) 0.2822(16) 0.2870(10) 0.040(3) Uani 0.129(2) 1 d D U P A 2
H32A H 0.040476 0.316878 0.346977 0.048 Uiso 0.129(2) 1 calc R U P A 2
C33A C 0.1367(14) 0.2654(18) 0.2721(10) 0.041(3) Uani 0.129(2) 1 d D U P A 2
H33C H 0.141230 0.213647 0.303593 0.049 Uiso 0.129(2) 1 calc R U P A 2
H33D H 0.209852 0.344232 0.293144 0.049 Uiso 0.129(2) 1 calc R U P A 2
C34A C 0.1364(17) 0.3043(19) 0.1413(14) 0.055(4) Uani 0.129(2) 1 d D U P A 2
H34C H 0.209858 0.380991 0.169006 0.066 Uiso 0.129(2) 1 calc R U P A 2
H34D H 0.137757 0.279098 0.082542 0.066 Uiso 0.129(2) 1 calc R U P A 2
C35A C -0.0813(19) 0.205(2) 0.1143(14) 0.075(5) Uani 0.129(2) 1 d D U P A 2
H35C H -0.085846 0.171596 0.055432 0.090 Uiso 0.129(2) 1 calc R U P A 2
H35D H -0.147110 0.220215 0.118389 0.090 Uiso 0.129(2) 1 calc R U P A 2
C36A C 0.031(2) 0.3653(19) 0.2394(13) 0.059(4) Uani 0.129(2) 1 d D U P A 2
H36C H -0.040451 0.370835 0.243166 0.070 Uiso 0.129(2) 1 calc R U P A 2
H36D H 0.099522 0.446552 0.264916 0.070 Uiso 0.129(2) 1 calc R U P A 2
C37A C 0.0315(19) 0.321(2) 0.1496(14) 0.052(4) Uani 0.129(2) 1 d D U P A 2
H37A H 0.034536 0.379981 0.121343 0.063 Uiso 0.129(2) 1 calc R U P A 2
C38 C 0.5613(2) 0.49525(19) 0.35180(14) 0.0316(5) Uani 1 1 d . . . . .
C39 C 0.6568(2) 0.62514(19) 0.39060(14) 0.0314(5) Uani 1 1 d . . . . .
C40 C 0.6113(2) 0.7006(2) 0.36425(16) 0.0408(6) Uani 1 1 d . . . . .
H40A H 0.538423 0.684613 0.383478 0.049 Uiso 1 1 calc R U . . .
H40B H 0.593188 0.678676 0.303586 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7043(3) 0.8344(2) 0.40105(17) 0.0486(7) Uani 1 1 d . . . . .
H41 H 0.675264 0.884133 0.383558 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7295(3) 0.8661(2) 0.49416(18) 0.0524(7) Uani 1 1 d . . . . .
H42A H 0.656607 0.848845 0.513648 0.063 Uiso 1 1 calc R U . . .
H42B H 0.786846 0.952663 0.518705 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7780(3) 0.7941(2) 0.52159(16) 0.0486(7) Uani 1 1 d . . . . .
H43 H 0.795672 0.817049 0.582921 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6827(3) 0.6601(2) 0.48559(16) 0.0435(6) Uani 1 1 d . . . . .
H44A H 0.610526 0.645848 0.505314 0.052 Uiso 1 1 calc R U . . .
H44B H 0.709983 0.610445 0.503917 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7687(2) 0.6490(2) 0.36155(17) 0.0425(6) Uani 1 1 d . . . . .
H45A H 0.753021 0.626830 0.300861 0.051 Uiso 1 1 calc R U . . .
H45B H 0.797317 0.599455 0.378538 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8161(3) 0.8559(2) 0.37048(19) 0.0546(8) Uani 1 1 d . . . . .
H46A H 0.798823 0.832312 0.309733 0.066 Uiso 1 1 calc R U . . .
H46B H 0.875883 0.942203 0.391718 0.066 Uiso 1 1 calc R U . . .
C47 C 0.8875(3) 0.8155(3) 0.4912(2) 0.0556(8) Uani 1 1 d . . . . .
H47A H 0.949172 0.900694 0.515621 0.067 Uiso 1 1 calc R U . . .
H47B H 0.916075 0.766136 0.508532 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8635(3) 0.7838(2) 0.39910(19) 0.0508(7) Uani 1 1 d . . . . .
H48 H 0.936897 0.799594 0.379569 0.061 Uiso 1 1 calc R U . . .
C49 C 0.58769(18) 0.24407(18) 0.35797(13) 0.0262(4) Uani 1 1 d . . . . .
C50 C 0.66511(19) 0.25387(19) 0.43212(13) 0.0286(4) Uani 1 1 d . . . . .
C51 C 0.6191(3) 0.1279(3) 0.4369(2) 0.0364(8) Uani 0.745(4) 1 d . . P B 1
H51A H 0.622796 0.077191 0.386182 0.044 Uiso 0.745(4) 1 calc R U P B 1
H51B H 0.536518 0.092519 0.441882 0.044 Uiso 0.745(4) 1 calc R U P B 1
C52 C 0.6936(4) 0.1323(4) 0.5117(3) 0.0453(9) Uani 0.745(4) 1 d . . P B 1
H52 H 0.662080 0.049799 0.516352 0.054 Uiso 0.745(4) 1 calc R U P B 1
C53 C 0.8150(7) 0.1801(6) 0.5007(5) 0.0563(16) Uani 0.745(4) 1 d . . P B 1
H53A H 0.815875 0.127603 0.449665 0.068 Uiso 0.745(4) 1 calc R U P B 1
H53B H 0.862796 0.178942 0.547238 0.068 Uiso 0.745(4) 1 calc R U P B 1
C54 C 0.8689(4) 0.3059(5) 0.4960(3) 0.0544(11) Uani 0.745(4) 1 d . . P B 1
H54 H 0.951679 0.336922 0.489942 0.065 Uiso 0.745(4) 1 calc R U P B 1
C55 C 0.7935(3) 0.3048(4) 0.4213(3) 0.0501(10) Uani 0.745(4) 1 d . . P B 1
H55A H 0.825482 0.387140 0.417885 0.060 Uiso 0.745(4) 1 calc R U P B 1
H55B H 0.795824 0.254483 0.369726 0.060 Uiso 0.745(4) 1 calc R U P B 1
C56 C 0.6595(5) 0.3329(4) 0.5092(2) 0.0543(12) Uani 0.745(4) 1 d . . P B 1
H56A H 0.577721 0.299704 0.515899 0.065 Uiso 0.745(4) 1 calc R U P B 1
H56B H 0.688467 0.414529 0.505162 0.065 Uiso 0.745(4) 1 calc R U P B 1
C57 C 0.6858(12) 0.2139(10) 0.5892(6) 0.064(3) Uani 0.745(4) 1 d . . P B 1
H57A H 0.603006 0.182321 0.592919 0.077 Uiso 0.745(4) 1 calc R U P B 1
H57B H 0.728530 0.214068 0.639048 0.077 Uiso 0.745(4) 1 calc R U P B 1
C58 C 0.8626(6) 0.3891(5) 0.5728(4) 0.081(2) Uani 0.745(4) 1 d . . P B 1
H58A H 0.913578 0.397887 0.621982 0.097 Uiso 0.745(4) 1 calc R U P B 1
H58B H 0.891149 0.469414 0.566250 0.097 Uiso 0.745(4) 1 calc R U P B 1
C59 C 0.7373(9) 0.3377(8) 0.5844(4) 0.071(2) Uani 0.745(4) 1 d . . P B 1
H59 H 0.735429 0.390330 0.635689 0.085 Uiso 0.745(4) 1 calc R U P B 1
C51A C 0.7322(9) 0.1890(11) 0.4120(6) 0.043(3) Uani 0.255(4) 1 d . U P B 2
H51C H 0.775469 0.215064 0.369298 0.051 Uiso 0.255(4) 1 calc R U P B 2
H51D H 0.676526 0.101735 0.389796 0.051 Uiso 0.255(4) 1 calc R U P B 2
C52A C 0.8273(18) 0.218(2) 0.4966(14) 0.055(5) Uani 0.255(4) 1 d . U P B 2
H52A H 0.883062 0.189078 0.485657 0.066 Uiso 0.255(4) 1 calc R U P B 2
C53A C 0.8842(15) 0.3504(18) 0.5343(13) 0.0563(16) Uani 0.255(4) 1 d . U P B 2
H53C H 0.948252 0.374691 0.580690 0.068 Uiso 0.255(4) 1 calc R U P B 2
H53D H 0.921281 0.387918 0.492986 0.068 Uiso 0.255(4) 1 calc R U P B 2
C54A C 0.8158(17) 0.4043(14) 0.5651(11) 0.063(4) Uani 0.255(4) 1 d . U P B 2
H54A H 0.866815 0.491349 0.596300 0.075 Uiso 0.255(4) 1 calc R U P B 2
C55A C 0.7401(12) 0.3834(9) 0.4795(7) 0.059(4) Uani 0.255(4) 1 d . U P B 2
H55C H 0.689879 0.418579 0.490344 0.071 Uiso 0.255(4) 1 calc R U P B 2
H55D H 0.793525 0.425316 0.446125 0.071 Uiso 0.255(4) 1 calc R U P B 2
C56A C 0.5871(9) 0.1905(10) 0.4938(6) 0.039(2) Uani 0.255(4) 1 d . U P B 2
H56C H 0.528117 0.105873 0.463752 0.046 Uiso 0.255(4) 1 calc R U P B 2
H56D H 0.545437 0.232181 0.515017 0.046 Uiso 0.255(4) 1 calc R U P B 2
C57A C 0.674(3) 0.197(2) 0.5706(16) 0.046(5) Uani 0.255(4) 1 d . U P B 2
H57C H 0.626054 0.152958 0.606460 0.055 Uiso 0.255(4) 1 calc R U P B 2
C58A C 0.7427(14) 0.1580(12) 0.5499(9) 0.053(3) Uani 0.255(4) 1 d . U P B 2
H58C H 0.693971 0.071396 0.519844 0.064 Uiso 0.255(4) 1 calc R U P B 2
H58D H 0.790143 0.166202 0.600828 0.064 Uiso 0.255(4) 1 calc R U P B 2
C59A C 0.735(2) 0.337(2) 0.6142(12) 0.063(5) Uani 0.255(4) 1 d . U P B 2
H59A H 0.675068 0.359591 0.619919 0.075 Uiso 0.255(4) 1 calc R U P B 2
H59B H 0.780213 0.357289 0.669839 0.075 Uiso 0.255(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -4 -4 0.1436
1 2 -11 0.1848
-7 5 -5 0.1095
-9 5 2 0.1269
1 -3 11 0.1286
7 -5 5 0.1342
-3 5 7 0.1462
2 7 -2 0.1368
5 2 -9 0.1542
4 -3 -9 0.1710
6 0 3 0.1222
8 -5 2 0.1284
6 -8 -2 0.1245
2 -7 8 0.0965
0 -7 7 0.0727
-6 -3 3 0.0837
3 4 3 0.1016
-1 3 9 0.1314
-8 1 -1 0.0676
-5 8 -7 0.1375
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
O1A Ru O6 155.2(4) . . ?
O6 Ru O1 170.16(6) . . ?
O1A Ru O3 87.8(4) . . ?
O6 Ru O3 82.25(6) . . ?
O1 Ru O3 94.08(6) . . ?
O1A Ru P2 99.6(4) . . ?
O6 Ru P2 103.85(4) . . ?
O1 Ru P2 85.52(5) . . ?
O3 Ru P2 94.93(4) . . ?
O1A Ru P1 92.7(4) . . ?
O6 Ru P1 97.13(4) . . ?
O1 Ru P1 86.52(5) . . ?
O3 Ru P1 179.37(4) . . ?
P2 Ru P1 85.320(18) . . ?
O1A Ru O5 95.9(4) . . ?
O6 Ru O5 60.67(6) . . ?
O1 Ru O5 110.03(6) . . ?
O3 Ru O5 84.92(6) . . ?
P2 Ru O5 164.44(4) . . ?
P1 Ru O5 94.68(4) . . ?
O1A Ru C49 125.5(4) . . ?
O6 Ru C49 30.49(6) . . ?
O1 Ru C49 140.05(7) . . ?
O3 Ru C49 81.58(6) . . ?
P2 Ru C49 134.33(5) . . ?
P1 Ru C49 97.83(5) . . ?
O5 Ru C49 30.22(6) . . ?
C9 P1 C3 102.27(10) . . ?
C9 P1 C2 103.80(10) . . ?
C3 P1 C2 102.62(9) . . ?
C9 P1 Ru 116.79(7) . . ?
C3 P1 Ru 119.49(7) . . ?
C2 P1 Ru 109.92(7) . . ?
C21 P2 C15 102.14(9) . . ?
C21 P2 C1 105.32(9) . . ?
C15 P2 C1 101.52(9) . . ?
C21 P2 Ru 117.33(7) . . ?
C15 P2 Ru 118.87(7) . . ?
C1 P2 Ru 109.78(7) . . ?
C38 O3 Ru 132.31(14) . . ?
C49 O5 Ru 87.76(12) . . ?
C49 O6 Ru 92.81(12) . . ?
C2 C1 P2 108.74(14) . . ?
C2 C1 H1A 109.9 . . ?
P2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P1 107.51(13) . . ?
C1 C2 H2A 110.2 . . ?
P1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
P1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C8 C3 C4 118.6(2) . . ?
C8 C3 P1 122.38(17) . . ?
C4 C3 P1 118.98(16) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 119.1(2) . . ?
C14 C9 P1 119.08(16) . . ?
C10 C9 P1 121.78(17) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.1(2) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 119.4(2) . . ?
C16 C15 P2 120.18(16) . . ?
C20 C15 P2 120.45(16) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 118.69(19) . . ?
C26 C21 P2 123.54(16) . . ?
C22 C21 P2 117.74(16) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.7(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C27 O1 Ru 123.09(17) . . ?
O2 C27 O1 124.5(2) . . ?
O2 C27 C28 118.0(2) . . ?
O1 C27 C28 117.4(2) . . ?
C27 C28 C34 113.1(2) . . ?
C27 C28 C29 110.6(2) . . ?
C34 C28 C29 110.2(2) . . ?
C27 C28 C33 106.2(2) . . ?
C34 C28 C33 108.4(2) . . ?
C29 C28 C33 108.1(2) . . ?
C28 C29 C30 109.9(2) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C35 109.1(3) . . ?
C31 C30 C29 109.0(3) . . ?
C35 C30 C29 109.6(3) . . ?
C31 C30 H30 109.7 . . ?
C35 C30 H30 109.7 . . ?
C29 C30 H30 109.7 . . ?
C32 C31 C30 110.0(3) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 110.4(3) . . ?
C31 C32 C36 109.0(3) . . ?
C33 C32 C36 108.7(3) . . ?
C31 C32 H32 109.6 . . ?
C33 C32 H32 109.6 . . ?
C36 C32 H32 109.6 . . ?
C32 C33 C28 109.9(2) . . ?
C32 C33 H33A 109.7 . . ?
C28 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C28 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C37 C34 C28 109.8(2) . . ?
C37 C34 H34A 109.7 . . ?
C28 C34 H34A 109.7 . . ?
C37 C34 H34B 109.7 . . ?
C28 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C37 C35 C30 110.0(3) . . ?
C37 C35 H35A 109.7 . . ?
C30 C35 H35A 109.7 . . ?
C37 C35 H35B 109.7 . . ?
C30 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 C32 109.6(3) . . ?
C37 C36 H36A 109.8 . . ?
C32 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C32 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C35 C37 C36 108.4(3) . . ?
C35 C37 C34 110.8(3) . . ?
C36 C37 C34 109.6(2) . . ?
C35 C37 H37 109.4 . . ?
C36 C37 H37 109.4 . . ?
C34 C37 H37 109.4 . . ?
C27A O1A Ru 128.7(11) . . ?
O2A C27A O1A 123.5(12) . . ?
O2A C27A C28A 116.0(11) . . ?
O1A C27A C28A 120.4(12) . . ?
C29A C28A C27A 112.4(12) . . ?
C29A C28A C34A 111.6(15) . . ?
C27A C28A C34A 110.0(12) . . ?
C29A C28A C33A 109.3(14) . . ?
C27A C28A C33A 109.9(11) . . ?
C34A C28A C33A 103.2(13) . . ?
C28A C29A C30A 110.9(13) . . ?
C28A C29A H29C 109.5 . . ?
C30A C29A H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C30A C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?
C31A C30A C35A 112.6(18) . . ?
C31A C30A C29A 107.4(17) . . ?
C35A C30A C29A 105.0(17) . . ?
C31A C30A H30A 110.5 . . ?
C35A C30A H30A 110.5 . . ?
C29A C30A H30A 110.5 . . ?
C32A C31A C30A 110.8(15) . . ?
C32A C31A H31C 109.5 . . ?
C30A C31A H31C 109.5 . . ?
C32A C31A H31D 109.5 . . ?
C30A C31A H31D 109.5 . . ?
H31C C31A H31D 108.1 . . ?
C31A C32A C33A 108.6(15) . . ?
C31A C32A C36A 108.0(16) . . ?
C33A C32A C36A 107.5(14) . . ?
C31A C32A H32A 110.9 . . ?
C33A C32A H32A 110.9 . . ?
C36A C32A H32A 110.9 . . ?
C32A C33A C28A 113.1(12) . . ?
C32A C33A H33C 109.0 . . ?
C28A C33A H33C 109.0 . . ?
C32A C33A H33D 109.0 . . ?
C28A C33A H33D 109.0 . . ?
H33C C33A H33D 107.8 . . ?
C37A C34A C28A 109.8(14) . . ?
C37A C34A H34C 109.7 . . ?
C28A C34A H34C 109.7 . . ?
C37A C34A H34D 109.7 . . ?
C28A C34A H34D 109.7 . . ?
H34C C34A H34D 108.2 . . ?
C37A C35A C30A 111.7(16) . . ?
C37A C35A H35C 109.3 . . ?
C30A C35A H35C 109.3 . . ?
C37A C35A H35D 109.3 . . ?
C30A C35A H35D 109.3 . . ?
H35C C35A H35D 107.9 . . ?
C37A C36A C32A 112.1(15) . . ?
C37A C36A H36C 109.2 . . ?
C32A C36A H36C 109.2 . . ?
C37A C36A H36D 109.2 . . ?
C32A C36A H36D 109.2 . . ?
H36C C36A H36D 107.9 . . ?
C35A C37A C36A 105.3(17) . . ?
C35A C37A C34A 111.4(17) . . ?
C36A C37A C34A 110.7(17) . . ?
C35A C37A H37A 109.8 . . ?
C36A C37A H37A 109.8 . . ?
C34A C37A H37A 109.8 . . ?
O3 C38 O4 125.6(2) . . ?
O3 C38 C39 121.2(2) . . ?
O4 C38 C39 113.12(19) . . ?
C38 C39 C45 110.86(18) . . ?
C38 C39 C40 106.58(19) . . ?
C45 C39 C40 110.2(2) . . ?
C38 C39 C44 111.5(2) . . ?
C45 C39 C44 109.1(2) . . ?
C40 C39 C44 108.54(19) . . ?
C39 C40 C41 109.7(2) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 109.6(3) . . ?
C42 C41 C40 108.7(2) . . ?
C46 C41 C40 108.4(2) . . ?
C42 C41 H41 110.0 . . ?
C46 C41 H41 110.0 . . ?
C40 C41 H41 110.0 . . ?
C41 C42 C43 110.4(2) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C47 C43 C42 111.1(3) . . ?
C47 C43 C44 109.7(2) . . ?
C42 C43 C44 107.5(2) . . ?
C47 C43 H43 109.5 . . ?
C42 C43 H43 109.5 . . ?
C44 C43 H43 109.5 . . ?
C43 C44 C39 109.1(2) . . ?
C43 C44 H44A 109.9 . . ?
C39 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C39 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C39 C45 C48 109.8(2) . . ?
C39 C45 H45A 109.7 . . ?
C48 C45 H45A 109.7 . . ?
C39 C45 H45B 109.7 . . ?
C48 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C48 C46 C41 110.6(2) . . ?
C48 C46 H46A 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C43 110.4(2) . . ?
C48 C47 H47A 109.6 . . ?
C43 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C43 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C46 110.7(3) . . ?
C47 C48 C45 109.0(2) . . ?
C46 C48 C45 107.7(2) . . ?
C47 C48 H48 109.8 . . ?
C46 C48 H48 109.8 . . ?
C45 C48 H48 109.8 . . ?
O5 C49 O6 118.64(19) . . ?
O5 C49 C50 121.13(19) . . ?
O6 C49 C50 120.23(19) . . ?
O5 C49 Ru 62.02(11) . . ?
O6 C49 Ru 56.70(10) . . ?
C50 C49 Ru 176.13(16) . . ?
C55A C50 C49 107.6(4) . . ?
C49 C50 C51 106.8(2) . . ?
C49 C50 C56 109.9(2) . . ?
C51 C50 C56 110.6(3) . . ?
C55A C50 C51A 114.3(8) . . ?
C49 C50 C51A 114.3(4) . . ?
C49 C50 C55 110.6(2) . . ?
C51 C50 C55 108.3(2) . . ?
C56 C50 C55 110.5(3) . . ?
C55A C50 C56A 105.8(7) . . ?
C49 C50 C56A 110.9(4) . . ?
C51A C50 C56A 103.6(6) . . ?
C50 C51 C52 109.2(3) . . ?
C50 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 108.6(4) . . ?
C53 C52 C57 111.6(7) . . ?
C51 C52 C57 107.6(6) . . ?
C53 C52 H52 109.7 . . ?
C51 C52 H52 109.7 . . ?
C57 C52 H52 109.7 . . ?
C52 C53 C54 112.3(6) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C58 110.5(6) . . ?
C53 C54 C55 108.1(5) . . ?
C58 C54 C55 105.9(4) . . ?
C53 C54 H54 110.7 . . ?
C58 C54 H54 110.7 . . ?
C55 C54 H54 110.7 . . ?
C50 C55 C54 109.2(3) . . ?
C50 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C50 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C50 C56 C59 108.3(4) . . ?
C50 C56 H56A 110.0 . . ?
C59 C56 H56A 110.0 . . ?
C50 C56 H56B 110.0 . . ?
C59 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C59 C57 C52 109.9(7) . . ?
C59 C57 H57A 109.7 . . ?
C52 C57 H57A 109.7 . . ?
C59 C57 H57B 109.7 . . ?
C52 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C54 110.4(4) . . ?
C59 C58 H58A 109.6 . . ?
C54 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C54 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C57 C59 C58 112.6(9) . . ?
C57 C59 C56 107.1(7) . . ?
C58 C59 C56 109.0(6) . . ?
C57 C59 H59 109.3 . . ?
C58 C59 H59 109.3 . . ?
C56 C59 H59 109.3 . . ?
C50 C51A C52A 110.7(10) . . ?
C50 C51A H51C 109.5 . . ?
C52A C51A H51C 109.5 . . ?
C50 C51A H51D 109.5 . . ?
C52A C51A H51D 109.5 . . ?
H51C C51A H51D 108.1 . . ?
C53A C52A C58A 107.6(16) . . ?
C53A C52A C51A 103.3(15) . . ?
C58A C52A C51A 101.2(13) . . ?
C53A C52A H52A 114.5 . . ?
C58A C52A H52A 114.5 . . ?
C51A C52A H52A 114.5 . . ?
C54A C53A C52A 120.7(15) . . ?
C54A C53A H53C 107.2 . . ?
C52A C53A H53C 107.2 . . ?
C54A C53A H53D 107.2 . . ?
C52A C53A H53D 107.2 . . ?
H53C C53A H53D 106.8 . . ?
C53A C54A C59A 111.9(16) . . ?
C53A C54A C55A 99.5(13) . . ?
C59A C54A C55A 109.1(16) . . ?
C53A C54A H54A 111.9 . . ?
C59A C54A H54A 111.9 . . ?
C55A C54A H54A 111.9 . . ?
C50 C55A C54A 112.2(8) . . ?
C50 C55A H55C 109.2 . . ?
C54A C55A H55C 109.2 . . ?
C50 C55A H55D 109.2 . . ?
C54A C55A H55D 109.2 . . ?
H55C C55A H55D 107.9 . . ?
C50 C56A C57A 109.1(11) . . ?
C50 C56A H56C 109.9 . . ?
C57A C56A H56C 109.9 . . ?
C50 C56A H56D 109.9 . . ?
C57A C56A H56D 109.9 . . ?
H56C C56A H56D 108.3 . . ?
C58A C57A C59A 116(2) . . ?
C58A C57A C56A 115(2) . . ?
C59A C57A C56A 97(2) . . ?
C58A C57A H57C 109.6 . . ?
C59A C57A H57C 109.6 . . ?
C56A C57A H57C 109.6 . . ?
C57A C58A C52A 117.5(16) . . ?
C57A C58A H58C 107.9 . . ?
C52A C58A H58C 107.9 . . ?
C57A C58A H58D 107.9 . . ?
C52A C58A H58D 107.9 . . ?
H58C C58A H58D 107.2 . . ?
C54A C59A C57A 110.5(18) . . ?
C54A C59A H59A 109.6 . . ?
C57A C59A H59A 109.6 . . ?
C54A C59A H59B 109.6 . . ?
C57A C59A H59B 109.6 . . ?
H59A C59A H59B 108.1 . . ?
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
Ru O1A 2.021(15) . ?
Ru O6 2.1024(14) . ?
Ru O1 2.1104(19) . ?
Ru O3 2.1743(13) . ?
Ru P2 2.2185(5) . ?
Ru P1 2.2199(5) . ?
Ru O5 2.2203(15) . ?
Ru C49 2.512(2) . ?
P1 C9 1.819(2) . ?
P1 C3 1.834(2) . ?
P1 C2 1.850(2) . ?
P2 C21 1.829(2) . ?
P2 C15 1.830(2) . ?
P2 C1 1.8414(19) . ?
O3 C38 1.224(3) . ?
O4 C38 1.289(3) . ?
O5 C49 1.265(3) . ?
O6 C49 1.276(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.395(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.388(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C20 1.397(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.385(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1 C27 1.261(3) . ?
O2 C27 1.255(3) . ?
C27 C28 1.517(3) . ?
C28 C34 1.531(3) . ?
C28 C29 1.533(4) . ?
C28 C33 1.553(4) . ?
C29 C30 1.544(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(5) . ?
C30 C35 1.535(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.509(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.532(4) . ?
C32 C36 1.544(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C37 1.531(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.510(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
O1A C27A 1.274(13) . ?
O2A C27A 1.240(12) . ?
C27A C28A 1.535(14) . ?
C28A C29A 1.527(16) . ?
C28A C34A 1.536(17) . ?
C28A C33A 1.550(16) . ?
C29A C30A 1.568(18) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A C31A 1.525(18) . ?
C30A C35A 1.549(18) . ?
C30A H30A 1.0000 . ?
C31A C32A 1.504(18) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.533(15) . ?
C32A C36A 1.533(17) . ?
C32A H32A 1.0000 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C37A 1.531(17) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C37A 1.492(18) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.519(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37A 1.0000 . ?
C38 C39 1.517(3) . ?
C39 C45 1.518(3) . ?
C39 C40 1.530(3) . ?
C39 C44 1.549(3) . ?
C40 C41 1.540(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.521(4) . ?
C41 C46 1.535(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.523(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.506(5) . ?
C43 C44 1.547(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C48 1.555(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C48 1.523(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.503(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 1.0000 . ?
C49 C50 1.515(3) . ?
C50 C55A 1.491(11) . ?
C50 C51 1.516(4) . ?
C50 C56 1.519(4) . ?
C50 C51A 1.520(10) . ?
C50 C55 1.557(4) . ?
C50 C56A 1.633(9) . ?
C51 C52 1.534(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.477(9) . ?
C52 C57 1.553(12) . ?
C52 H52 1.0000 . ?
C53 C54 1.506(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C58 1.548(8) . ?
C54 C55 1.561(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C59 1.561(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C59 1.483(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.523(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 1.0000 . ?
C51A C52A 1.69(2) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53A 1.49(3) . ?
C52A C58A 1.55(2) . ?
C52A H52A 1.0000 . ?
C53A C54A 1.47(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C59A 1.50(3) . ?
C54A C55A 1.603(18) . ?
C54A H54A 1.0000 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.64(3) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.29(4) . ?
C57A C59A 1.58(4) . ?
C57A H57C 1.0000 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
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
C21 P2 C1 C2 -89.87(15) . . . . ?
C15 P2 C1 C2 163.96(14) . . . . ?
Ru P2 C1 C2 37.31(15) . . . . ?
P2 C1 C2 P1 -46.23(16) . . . . ?
C9 P1 C2 C1 163.55(14) . . . . ?
C3 P1 C2 C1 -90.23(15) . . . . ?
Ru P1 C2 C1 37.92(15) . . . . ?
C9 P1 C3 C8 9.8(2) . . . . ?
C2 P1 C3 C8 -97.55(19) . . . . ?
Ru P1 C3 C8 140.60(16) . . . . ?
C9 P1 C3 C4 -172.77(17) . . . . ?
C2 P1 C3 C4 79.84(18) . . . . ?
Ru P1 C3 C4 -42.01(19) . . . . ?
C8 C3 C4 C5 2.5(3) . . . . ?
P1 C3 C4 C5 -175.00(17) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C3 -0.3(4) . . . . ?
C4 C3 C8 C7 -2.0(3) . . . . ?
P1 C3 C8 C7 175.40(19) . . . . ?
C3 P1 C9 C14 92.16(19) . . . . ?
C2 P1 C9 C14 -161.36(18) . . . . ?
Ru P1 C9 C14 -40.2(2) . . . . ?
C3 P1 C9 C10 -86.9(2) . . . . ?
C2 P1 C9 C10 19.6(2) . . . . ?
Ru P1 C9 C10 140.72(17) . . . . ?
C14 C9 C10 C11 -0.5(4) . . . . ?
P1 C9 C10 C11 178.57(19) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
P1 C9 C14 C13 -178.2(2) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C21 P2 C15 C16 117.26(17) . . . . ?
C1 P2 C15 C16 -134.10(17) . . . . ?
Ru P2 C15 C16 -13.65(19) . . . . ?
C21 P2 C15 C20 -63.54(18) . . . . ?
C1 P2 C15 C20 45.10(18) . . . . ?
Ru P2 C15 C20 165.55(14) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
P2 C15 C16 C17 -179.57(17) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
P2 C15 C20 C19 -179.23(17) . . . . ?
C15 P2 C21 C26 108.71(19) . . . . ?
C1 P2 C21 C26 3.0(2) . . . . ?
Ru P2 C21 C26 -119.45(18) . . . . ?
C15 P2 C21 C22 -73.47(18) . . . . ?
C1 P2 C21 C22 -179.18(17) . . . . ?
Ru P2 C21 C22 58.37(18) . . . . ?
C26 C21 C22 C23 -1.4(3) . . . . ?
P2 C21 C22 C23 -179.36(18) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
P2 C21 C26 C25 178.78(19) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
Ru O1 C27 O2 7.7(3) . . . . ?
Ru O1 C27 C28 -174.71(16) . . . . ?
O2 C27 C28 C34 -161.8(2) . . . . ?
O1 C27 C28 C34 20.4(3) . . . . ?
O2 C27 C28 C29 -37.6(3) . . . . ?
O1 C27 C28 C29 144.6(2) . . . . ?
O2 C27 C28 C33 79.5(3) . . . . ?
O1 C27 C28 C33 -98.3(3) . . . . ?
C27 C28 C29 C30 176.0(2) . . . . ?
C34 C28 C29 C30 -58.2(3) . . . . ?
C33 C28 C29 C30 60.1(3) . . . . ?
C28 C29 C30 C31 -61.0(3) . . . . ?
C28 C29 C30 C35 58.3(4) . . . . ?
C35 C30 C31 C32 -59.7(3) . . . . ?
C29 C30 C31 C32 60.0(3) . . . . ?
C30 C31 C32 C33 -59.6(3) . . . . ?
C30 C31 C32 C36 59.8(3) . . . . ?
C31 C32 C33 C28 59.1(3) . . . . ?
C36 C32 C33 C28 -60.4(4) . . . . ?
C27 C28 C33 C32 -177.6(2) . . . . ?
C34 C28 C33 C32 60.6(3) . . . . ?
C29 C28 C33 C32 -58.9(3) . . . . ?
C27 C28 C34 C37 -177.7(2) . . . . ?
C29 C28 C34 C37 57.9(3) . . . . ?
C33 C28 C34 C37 -60.2(3) . . . . ?
C31 C30 C35 C37 60.5(4) . . . . ?
C29 C30 C35 C37 -58.9(4) . . . . ?
C31 C32 C36 C37 -60.3(3) . . . . ?
C33 C32 C36 C37 60.1(4) . . . . ?
C30 C35 C37 C36 -60.9(3) . . . . ?
C30 C35 C37 C34 59.3(4) . . . . ?
C32 C36 C37 C35 60.7(3) . . . . ?
C32 C36 C37 C34 -60.3(3) . . . . ?
C28 C34 C37 C35 -58.7(3) . . . . ?
C28 C34 C37 C36 60.8(3) . . . . ?
Ru O1A C27A O2A -2(2) . . . . ?
Ru O1A C27A C28A 179.2(11) . . . . ?
O2A C27A C28A C29A 40(2) . . . . ?
O1A C27A C28A C29A -140.8(17) . . . . ?
O2A C27A C28A C34A -85.0(16) . . . . ?
O1A C27A C28A C34A 94.2(18) . . . . ?
O2A C27A C28A C33A 162.0(14) . . . . ?
O1A C27A C28A C33A -19(2) . . . . ?
C27A C28A C29A C30A 177.5(16) . . . . ?
C34A C28A C29A C30A -58(2) . . . . ?
C33A C28A C29A C30A 55(2) . . . . ?
C28A C29A C30A C31A -60(2) . . . . ?
C28A C29A C30A C35A 60(2) . . . . ?
C35A C30A C31A C32A -52(3) . . . . ?
C29A C30A C31A C32A 64(2) . . . . ?
C30A C31A C32A C33A -62(2) . . . . ?
C30A C31A C32A C36A 55(2) . . . . ?
C31A C32A C33A C28A 56(2) . . . . ?
C36A C32A C33A C28A -60.2(19) . . . . ?
C29A C28A C33A C32A -54(2) . . . . ?
C27A C28A C33A C32A -177.6(14) . . . . ?
C34A C28A C33A C32A 65.1(17) . . . . ?
C29A C28A C34A C37A 54(2) . . . . ?
C27A C28A C34A C37A 179.1(15) . . . . ?
C33A C28A C34A C37A -63.6(18) . . . . ?
C31A C30A C35A C37A 55(2) . . . . ?
C29A C30A C35A C37A -62(2) . . . . ?
C31A C32A C36A C37A -64(2) . . . . ?
C33A C32A C36A C37A 53(2) . . . . ?
C30A C35A C37A C36A -59(2) . . . . ?
C30A C35A C37A C34A 61(2) . . . . ?
C32A C36A C37A C35A 65(2) . . . . ?
C32A C36A C37A C34A -55(2) . . . . ?
C28A C34A C37A C35A -55(2) . . . . ?
C28A C34A C37A C36A 62(2) . . . . ?
Ru O3 C38 O4 -10.0(4) . . . . ?
Ru O3 C38 C39 167.04(15) . . . . ?
O3 C38 C39 C45 -15.8(3) . . . . ?
O4 C38 C39 C45 161.6(2) . . . . ?
O3 C38 C39 C40 104.2(3) . . . . ?
O4 C38 C39 C40 -78.4(3) . . . . ?
O3 C38 C39 C44 -137.6(2) . . . . ?
O4 C38 C39 C44 39.8(3) . . . . ?
C38 C39 C40 C41 -179.7(2) . . . . ?
C45 C39 C40 C41 -59.3(3) . . . . ?
C44 C39 C40 C41 60.2(3) . . . . ?
C39 C40 C41 C42 -60.0(3) . . . . ?
C39 C40 C41 C46 59.1(3) . . . . ?
C46 C41 C42 C43 -56.8(3) . . . . ?
C40 C41 C42 C43 61.5(3) . . . . ?
C41 C42 C43 C47 57.8(3) . . . . ?
C41 C42 C43 C44 -62.3(3) . . . . ?
C47 C43 C44 C39 -59.3(3) . . . . ?
C42 C43 C44 C39 61.7(3) . . . . ?
C38 C39 C44 C43 -178.4(2) . . . . ?
C45 C39 C44 C43 58.9(3) . . . . ?
C40 C39 C44 C43 -61.3(3) . . . . ?
C38 C39 C45 C48 177.5(2) . . . . ?
C40 C39 C45 C48 59.7(3) . . . . ?
C44 C39 C45 C48 -59.4(3) . . . . ?
C42 C41 C46 C48 57.0(3) . . . . ?
C40 C41 C46 C48 -61.5(3) . . . . ?
C42 C43 C47 C48 -57.8(3) . . . . ?
C44 C43 C47 C48 61.0(3) . . . . ?
C43 C47 C48 C46 57.7(3) . . . . ?
C43 C47 C48 C45 -60.6(3) . . . . ?
C41 C46 C48 C47 -57.7(3) . . . . ?
C41 C46 C48 C45 61.4(3) . . . . ?
C39 C45 C48 C47 60.2(3) . . . . ?
C39 C45 C48 C46 -60.0(3) . . . . ?
Ru O5 C49 O6 -3.23(18) . . . . ?
Ru O5 C49 C50 177.41(18) . . . . ?
Ru O6 C49 O5 3.41(19) . . . . ?
Ru O6 C49 C50 -177.22(17) . . . . ?
O5 C49 C50 C55A -93.2(7) . . . . ?
O6 C49 C50 C55A 87.5(7) . . . . ?
O5 C49 C50 C51 76.2(3) . . . . ?
O6 C49 C50 C51 -103.1(2) . . . . ?
O5 C49 C50 C56 -43.8(3) . . . . ?
O6 C49 C50 C56 136.8(3) . . . . ?
O5 C49 C50 C51A 138.8(5) . . . . ?
O6 C49 C50 C51A -40.6(6) . . . . ?
O5 C49 C50 C55 -166.1(2) . . . . ?
O6 C49 C50 C55 14.6(3) . . . . ?
O5 C49 C50 C56A 22.1(5) . . . . ?
O6 C49 C50 C56A -157.2(5) . . . . ?
C49 C50 C51 C52 -179.4(3) . . . . ?
C56 C50 C51 C52 -59.8(4) . . . . ?
C55 C50 C51 C52 61.4(3) . . . . ?
C50 C51 C52 C53 -62.1(5) . . . . ?
C50 C51 C52 C57 58.9(6) . . . . ?
C51 C52 C53 C54 62.0(7) . . . . ?
C57 C52 C53 C54 -56.5(9) . . . . ?
C52 C53 C54 C58 55.5(7) . . . . ?
C52 C53 C54 C55 -59.9(8) . . . . ?
C49 C50 C55 C54 -176.4(3) . . . . ?
C51 C50 C55 C54 -59.6(4) . . . . ?
C56 C50 C55 C54 61.7(4) . . . . ?
C53 C54 C55 C50 57.5(6) . . . . ?
C58 C54 C55 C50 -61.0(5) . . . . ?
C49 C50 C56 C59 178.3(5) . . . . ?
C51 C50 C56 C59 60.6(5) . . . . ?
C55 C50 C56 C59 -59.3(5) . . . . ?
C53 C52 C57 C59 55.8(11) . . . . ?
C51 C52 C57 C59 -63.3(10) . . . . ?
C53 C54 C58 C59 -53.7(7) . . . . ?
C55 C54 C58 C59 63.2(6) . . . . ?
C52 C57 C59 C58 -55.5(10) . . . . ?
C52 C57 C59 C56 64.3(11) . . . . ?
C54 C58 C59 C57 55.5(7) . . . . ?
C54 C58 C59 C56 -63.3(7) . . . . ?
C50 C56 C59 C57 -62.4(9) . . . . ?
C50 C56 C59 C58 59.7(6) . . . . ?
C55A C50 C51A C52A 48.9(12) . . . . ?
C49 C50 C51A C52A 173.5(9) . . . . ?
C56A C50 C51A C52A -65.8(11) . . . . ?
C50 C51A C52A C53A -45.5(16) . . . . ?
C50 C51A C52A C58A 65.8(14) . . . . ?
C58A C52A C53A C54A -42(2) . . . . ?
C51A C52A C53A C54A 64(2) . . . . ?
C52A C53A C54A C59A 45(3) . . . . ?
C52A C53A C54A C55A -70.4(19) . . . . ?
C49 C50 C55A C54A 173.4(11) . . . . ?
C51A C50 C55A C54A -58.5(15) . . . . ?
C56A C50 C55A C54A 54.9(14) . . . . ?
C53A C54A C55A C50 60.8(16) . . . . ?
C59A C54A C55A C50 -56(2) . . . . ?
C55A C50 C56A C57A -66.6(15) . . . . ?
C49 C50 C56A C57A 177.0(14) . . . . ?
C51A C50 C56A C57A 54.0(15) . . . . ?
C50 C56A C57A C58A -52(2) . . . . ?
C50 C56A C57A C59A 70.7(19) . . . . ?
C59A C57A C58A C52A -54(3) . . . . ?
C56A C57A C58A C52A 58(2) . . . . ?
C53A C52A C58A C57A 47(2) . . . . ?
C51A C52A C58A C57A -61(2) . . . . ?
C53A C54A C59A C57A -43(3) . . . . ?
C55A C54A C59A C57A 66(3) . . . . ?
C58A C57A C59A C54A 51(3) . . . . ?
C56A C57A C59A C54A -72(2) . . . . ?
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
8.3182 -4.2707 -3.5311 -0.1624 -0.6752 0.7195
0.5736 1.8248 -11.1308 0.1080 0.4539 0.8845
-7.4896 5.3852 -4.7315 0.2329 0.9716 -0.0412
-8.5103 4.6302 2.2727 0.1808 0.7524 -0.6334
0.9058 -2.6725 10.9557 -0.1419 -0.5948 -0.7912
7.2913 -5.3550 5.1839 -0.2330 -0.9725 -0.0042
-2.6606 5.1025 7.0765 -0.6510 0.1566 -0.7428
1.8445 6.5039 -2.1936 -0.9558 0.2289 0.1847
4.5362 2.0615 -9.1583 -0.3980 0.0947 0.9125
4.0643 -2.5709 -9.3989 0.2625 -0.0636 0.9628
6.3938 0.4933 2.9383 -0.8222 -0.5657 0.0632
8.4055 -4.6359 1.7926 -0.3170 -0.8971 0.3076
6.3878 -7.6793 -1.6196 0.4090 -0.7518 0.5172
2.4752 -7.4394 7.7720 0.4351 -0.8011 -0.4109
0.4696 -7.2999 6.9939 0.6495 -0.6162 -0.4455
-5.5738 -3.1654 3.1199 0.8669 0.1607 -0.4719
3.2947 4.0643 3.0171 -0.9748 -0.1812 -0.1301
-0.7564 3.2302 8.5353 -0.6539 -0.1221 -0.7467
-7.9843 1.4455 -0.5618 0.6452 0.6801 -0.3481
-4.7428 7.6834 -6.6070 -0.2783 0.9374 0.2095
