#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:03:22 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134448.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_4134448
loop_
_publ_author_name
'Miloserdov, Fedor M.'
'Rajabi, Nasir A.'
'Lowe, John P.'
'Mahon, Mary F.'
'Macgregor, Stuart A.'
'Whittlesey, Michael K.'
_publ_section_title
;
 Zn-Promoted C-H Reductive Elimination and H₂ Activation via a
 Dual Unsaturated Heterobimetallic Ru-Zn Intermediate.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6340
_journal_page_last               6349
_journal_paper_doi               10.1021/jacs.0c01062
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C54 H44 P3 Ru, C16 H32 Li O8, 3(C6 H6)'
_chemical_formula_sum            'C88 H94 Li O8 P3 Ru'
_chemical_formula_weight         1480.55
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.116(2)
_cell_angle_beta                 93.148(2)
_cell_angle_gamma                112.751(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8201(3)
_cell_length_b                   16.2071(4)
_cell_length_c                   17.1082(3)
_cell_measurement_reflns_used    15621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1900
_cell_measurement_theta_min      3.7540
_cell_volume                     3764.44(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.259
_diffrn_reflns_theta_min         3.405
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.714
_exptl_crystal_size_mid          0.482
_exptl_crystal_size_min          0.275
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         19160
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+2.3795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14990
_reflns_number_total             19160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01062_si_002.cif
_cod_data_source_block           e18mkw26
_cod_depositor_comments
'Adding full bibliography for 4134447--4134453.cif.'
_cod_database_code               4134448
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Ru1-H
 1.6 with sigma of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88)
;
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
Ru1 Ru 0.32686(2) 0.20858(2) 0.75094(2) 0.01331(5) Uani 1 1 d D . . . .
H H 0.3397(19) 0.1217(11) 0.7793(14) 0.035(7) Uiso 1 1 d D . . . .
P1 P 0.36271(4) 0.36527(4) 0.75086(3) 0.01512(11) Uani 1 1 d . . . . .
P2 P 0.29214(4) 0.14765(4) 0.61948(3) 0.01521(11) Uani 1 1 d . . . . .
P3 P 0.17876(4) 0.15751(4) 0.80624(3) 0.01455(11) Uani 1 1 d . . . . .
C1 C 0.42026(15) 0.28409(14) 0.84823(11) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.44623(15) 0.37609(14) 0.83624(12) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.51964(16) 0.44704(15) 0.88226(13) 0.0220(5) Uani 1 1 d . . . . .
H3 H 0.5354 0.5061 0.8711 0.026 Uiso 1 1 calc R . . . .
C4 C 0.56888(17) 0.42772(16) 0.94529(13) 0.0252(5) Uani 1 1 d . . . . .
H4 H 0.6181 0.4739 0.9772 0.030 Uiso 1 1 calc R . . . .
C5 C 0.54386(17) 0.33866(17) 0.96017(13) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.5762 0.3259 1.0028 0.029 Uiso 1 1 calc R . . . .
C6 C 0.47151(16) 0.26814(15) 0.91272(12) 0.0198(4) Uani 1 1 d . . . . .
H6 H 0.4569 0.2093 0.9241 0.024 Uiso 1 1 calc R . . . .
C7 C 0.43322(16) 0.44698(14) 0.68383(12) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.52163(19) 0.44633(17) 0.66173(15) 0.0310(6) Uani 1 1 d . . . . .
H8 H 0.5453 0.4060 0.6819 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5754(2) 0.50477(18) 0.61007(16) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.6347 0.5033 0.5963 0.042 Uiso 1 1 calc R . . . .
C10 C 0.54196(19) 0.56471(16) 0.57915(14) 0.0290(5) Uani 1 1 d . . . . .
H10 H 0.5781 0.6037 0.5445 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4546(2) 0.56632(17) 0.60001(14) 0.0316(6) Uani 1 1 d . . . . .
H11 H 0.4314 0.6066 0.5793 0.038 Uiso 1 1 calc R . . . .
C12 C 0.40038(19) 0.50811(16) 0.65195(14) 0.0274(5) Uani 1 1 d . . . . .
H12 H 0.3413 0.5101 0.6656 0.033 Uiso 1 1 calc R . . . .
C13 C 0.28305(16) 0.42225(14) 0.78063(12) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.31349(19) 0.49287(17) 0.84088(14) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.3736 0.5084 0.8700 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2551(2) 0.53994(19) 0.85772(16) 0.0389(7) Uani 1 1 d . . . . .
H15 H 0.2761 0.5868 0.8979 0.047 Uiso 1 1 calc R . . . .
C16 C 0.1655(2) 0.5171(2) 0.81452(17) 0.0412(7) Uani 1 1 d . . . . .
H16 H 0.1263 0.5487 0.8256 0.049 Uiso 1 1 calc R . . . .
C17 C 0.13454(19) 0.44768(17) 0.75522(16) 0.0329(6) Uani 1 1 d . . . . .
H17 H 0.0745 0.4326 0.7262 0.039 Uiso 1 1 calc R . . . .
C18 C 0.19258(17) 0.39995(16) 0.73848(14) 0.0243(5) Uani 1 1 d . . . . .
H18 H 0.1707 0.3526 0.6987 0.029 Uiso 1 1 calc R . . . .
C19 C 0.45471(15) 0.22791(14) 0.69371(12) 0.0170(4) Uani 1 1 d . . . . .
C20 C 0.42374(16) 0.19857(14) 0.61304(12) 0.0178(4) Uani 1 1 d . . . . .
C21 C 0.48886(18) 0.20442(16) 0.55575(13) 0.0252(5) Uani 1 1 d . . . . .
H21 H 0.4659 0.1860 0.5031 0.030 Uiso 1 1 calc R . . . .
C22 C 0.58874(18) 0.23826(17) 0.57907(14) 0.0297(6) Uani 1 1 d . . . . .
H22 H 0.6336 0.2437 0.5419 0.036 Uiso 1 1 calc R . . . .
C23 C 0.62145(17) 0.26401(16) 0.65821(14) 0.0260(5) Uani 1 1 d . . . . .
H23 H 0.6883 0.2850 0.6738 0.031 Uiso 1 1 calc R . . . .
C24 C 0.55557(16) 0.25887(15) 0.71466(13) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.5793 0.2764 0.7672 0.025 Uiso 1 1 calc R . . . .
C25 C 0.25967(15) 0.02932(14) 0.58251(12) 0.0178(4) Uani 1 1 d . . . . .
C26 C 0.20986(16) -0.03921(15) 0.62745(13) 0.0209(5) Uani 1 1 d . . . . .
H26 H 0.1933 -0.0253 0.6769 0.025 Uiso 1 1 calc R . . . .
C27 C 0.18433(17) -0.12873(16) 0.59918(15) 0.0266(5) Uani 1 1 d . . . . .
H27 H 0.1497 -0.1742 0.6294 0.032 Uiso 1 1 calc R . . . .
C28 C 0.21022(18) -0.15050(17) 0.52623(15) 0.0300(5) Uani 1 1 d . . . . .
H28 H 0.1938 -0.2104 0.5078 0.036 Uiso 1 1 calc R . . . .
C29 C 0.26083(19) -0.08244(17) 0.48091(14) 0.0296(5) Uani 1 1 d . . . . .
H29 H 0.2793 -0.0964 0.4323 0.036 Uiso 1 1 calc R . . . .
C30 C 0.28367(18) 0.00619(16) 0.50845(13) 0.0259(5) Uani 1 1 d . . . . .
H30 H 0.3157 0.0514 0.4771 0.031 Uiso 1 1 calc R . . . .
C31 C 0.22548(16) 0.17979(15) 0.54108(12) 0.0193(4) Uani 1 1 d . . . . .
C32 C 0.13920(17) 0.11924(18) 0.49984(13) 0.0261(5) Uani 1 1 d . . . . .
H32 H 0.1193 0.0582 0.5053 0.031 Uiso 1 1 calc R . . . .
C33 C 0.08220(19) 0.1479(2) 0.45068(14) 0.0334(6) Uani 1 1 d . . . . .
H33 H 0.0243 0.1063 0.4239 0.040 Uiso 1 1 calc R . . . .
C34 C 0.1109(2) 0.2374(2) 0.44141(15) 0.0415(7) Uani 1 1 d . . . . .
H34 H 0.0725 0.2567 0.4085 0.050 Uiso 1 1 calc R . . . .
C35 C 0.1975(2) 0.2995(2) 0.48129(16) 0.0403(7) Uani 1 1 d . . . . .
H35 H 0.2175 0.3603 0.4745 0.048 Uiso 1 1 calc R . . . .
C36 C 0.25403(19) 0.27089(17) 0.53116(14) 0.0277(5) Uani 1 1 d . . . . .
H36 H 0.3115 0.3128 0.5582 0.033 Uiso 1 1 calc R . . . .
C37 C 0.16780(16) 0.18903(15) 0.91056(12) 0.0176(4) Uani 1 1 d . . . . .
C38 C 0.09999(16) 0.13086(16) 0.95620(12) 0.0214(5) Uani 1 1 d . . . . .
H38 H 0.0622 0.0720 0.9355 0.026 Uiso 1 1 calc R . . . .
C39 C 0.08869(18) 0.16031(17) 1.03226(13) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.0439 0.1209 1.0621 0.031 Uiso 1 1 calc R . . . .
C40 C 0.14360(18) 0.24752(18) 1.06338(13) 0.0273(5) Uani 1 1 d . . . . .
H40 H 0.1353 0.2672 1.1138 0.033 Uiso 1 1 calc R . . . .
C41 C 0.21117(18) 0.30569(17) 1.01924(14) 0.0275(5) Uani 1 1 d . . . . .
H41 H 0.2484 0.3645 1.0402 0.033 Uiso 1 1 calc R . . . .
C42 C 0.22361(17) 0.27647(15) 0.94354(13) 0.0216(5) Uani 1 1 d . . . . .
H42 H 0.2698 0.3159 0.9147 0.026 Uiso 1 1 calc R . . . .
C43 C 0.12462(15) 0.03362(14) 0.80743(12) 0.0163(4) Uani 1 1 d . . . . .
C44 C 0.18083(16) -0.00372(15) 0.84890(12) 0.0195(4) Uani 1 1 d . . . . .
H44 H 0.2408 0.0339 0.8755 0.023 Uiso 1 1 calc R . . . .
C45 C 0.14886(18) -0.09582(16) 0.85110(14) 0.0247(5) Uani 1 1 d . . . . .
H45 H 0.1865 -0.1193 0.8802 0.030 Uiso 1 1 calc R . . . .
C46 C 0.06119(18) -0.15302(16) 0.81027(14) 0.0272(5) Uani 1 1 d . . . . .
H46 H 0.0405 -0.2149 0.8107 0.033 Uiso 1 1 calc R . . . .
C47 C 0.00466(18) -0.11766(16) 0.76892(14) 0.0271(5) Uani 1 1 d . . . . .
H47 H -0.0543 -0.1559 0.7413 0.033 Uiso 1 1 calc R . . . .
C48 C 0.03535(17) -0.02457(15) 0.76823(13) 0.0218(5) Uani 1 1 d . . . . .
H48 H -0.0043 -0.0013 0.7413 0.026 Uiso 1 1 calc R . . . .
C49 C 0.07331(15) 0.17754(14) 0.76189(12) 0.0180(4) Uani 1 1 d . . . . .
C50 C 0.05167(16) 0.15886(16) 0.68023(13) 0.0238(5) Uani 1 1 d . . . . .
H50 H 0.0871 0.1329 0.6514 0.029 Uiso 1 1 calc R . . . .
C51 C -0.02121(17) 0.17806(17) 0.64152(14) 0.0285(5) Uani 1 1 d . . . . .
H51 H -0.0349 0.1643 0.5873 0.034 Uiso 1 1 calc R . . . .
C52 C -0.07398(17) 0.21783(17) 0.68350(15) 0.0287(5) Uani 1 1 d . . . . .
H52 H -0.1225 0.2314 0.6575 0.034 Uiso 1 1 calc R . . . .
C53 C -0.05390(18) 0.23706(16) 0.76409(15) 0.0281(5) Uani 1 1 d . . . . .
H53 H -0.0892 0.2635 0.7924 0.034 Uiso 1 1 calc R . . . .
C54 C 0.01873(16) 0.21706(15) 0.80298(13) 0.0225(5) Uani 1 1 d . . . . .
H54 H 0.0313 0.2302 0.8573 0.027 Uiso 1 1 calc R . . . .
O1 O 0.58955(12) -0.18650(11) 0.89138(10) 0.0275(4) Uani 1 1 d . . . . .
O2 O 0.70071(12) -0.01077(11) 0.86519(10) 0.0279(4) Uani 1 1 d . . . . .
O3 O 0.69339(12) -0.06693(12) 0.70781(10) 0.0293(4) Uani 1 1 d . . . . .
O4 O 0.58592(13) -0.24116(11) 0.73591(10) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.40199(13) -0.22543(12) 0.79996(10) 0.0311(4) Uani 1 1 d . . . . .
O6 O 0.46992(13) -0.14678(12) 0.66479(10) 0.0314(4) Uani 1 1 d . . . . .
O7 O 0.54489(12) 0.01560(11) 0.75448(9) 0.0268(4) Uani 1 1 d . . . . .
O8 O 0.48005(13) -0.06113(11) 0.89047(10) 0.0289(4) Uani 1 1 d . . . . .
C55 C 0.68244(19) -0.14058(18) 0.93445(15) 0.0339(6) Uani 1 1 d . . . . .
H55A H 0.7331 -0.1515 0.9072 0.041 Uiso 1 1 calc R . . . .
H55B H 0.6819 -0.1614 0.9863 0.041 Uiso 1 1 calc R . . . .
C56 C 0.7020(2) -0.04243(18) 0.94136(14) 0.0332(6) Uani 1 1 d . . . . .
H56A H 0.6525 -0.0321 0.9707 0.040 Uiso 1 1 calc R . . . .
H56B H 0.7656 -0.0088 0.9702 0.040 Uiso 1 1 calc R . . . .
C57 C 0.79047(19) 0.01026(19) 0.82937(15) 0.0331(6) Uani 1 1 d . . . . .
H57A H 0.8154 -0.0364 0.8351 0.040 Uiso 1 1 calc R . . . .
H57B H 0.8395 0.0670 0.8535 0.040 Uiso 1 1 calc R . . . .
C58 C 0.76730(19) 0.01627(17) 0.74438(15) 0.0324(6) Uani 1 1 d . . . . .
H58A H 0.7443 0.0643 0.7396 0.039 Uiso 1 1 calc R . . . .
H58B H 0.8266 0.0307 0.7173 0.039 Uiso 1 1 calc R . . . .
C59 C 0.7304(2) -0.13372(18) 0.68777(15) 0.0338(6) Uani 1 1 d . . . . .
H59A H 0.7732 -0.1372 0.7313 0.041 Uiso 1 1 calc R . . . .
H59B H 0.7677 -0.1193 0.6422 0.041 Uiso 1 1 calc R . . . .
C60 C 0.6442(2) -0.22091(18) 0.66993(15) 0.0331(6) Uani 1 1 d . . . . .
H60A H 0.6041 -0.2178 0.6244 0.040 Uiso 1 1 calc R . . . .
H60B H 0.6668 -0.2686 0.6575 0.040 Uiso 1 1 calc R . . . .
C61 C 0.6182(2) -0.28623(18) 0.79169(15) 0.0340(6) Uani 1 1 d . . . . .
H61A H 0.6891 -0.2588 0.8017 0.041 Uiso 1 1 calc R . . . .
H61B H 0.5990 -0.3490 0.7724 0.041 Uiso 1 1 calc R . . . .
C62 C 0.5705(2) -0.27839(17) 0.86568(15) 0.0312(6) Uani 1 1 d . . . . .
H62A H 0.5002 -0.3123 0.8563 0.037 Uiso 1 1 calc R . . . .
H62B H 0.5952 -0.3043 0.9069 0.037 Uiso 1 1 calc R . . . .
C63 C 0.3593(2) -0.26913(18) 0.72341(16) 0.0347(6) Uani 1 1 d . . . . .
H63A H 0.2905 -0.3065 0.7260 0.042 Uiso 1 1 calc R . . . .
H63B H 0.3921 -0.3077 0.7058 0.042 Uiso 1 1 calc R . . . .
C64 C 0.3685(2) -0.20157(19) 0.66557(16) 0.0371(6) Uani 1 1 d . . . . .
H64A H 0.3414 -0.2320 0.6136 0.045 Uiso 1 1 calc R . . . .
H64B H 0.3327 -0.1649 0.6810 0.045 Uiso 1 1 calc R . . . .
C65 C 0.4881(2) -0.06488(17) 0.62978(14) 0.0323(6) Uani 1 1 d . . . . .
H65A H 0.4414 -0.0766 0.5842 0.039 Uiso 1 1 calc R . . . .
H65B H 0.5536 -0.0431 0.6120 0.039 Uiso 1 1 calc R . . . .
C66 C 0.4794(2) 0.00601(18) 0.68662(14) 0.0314(6) Uani 1 1 d . . . . .
H66A H 0.4977 0.0625 0.6634 0.038 Uiso 1 1 calc R . . . .
H66B H 0.4125 -0.0121 0.7008 0.038 Uiso 1 1 calc R . . . .
C67 C 0.53006(19) 0.06700(16) 0.82051(14) 0.0283(5) Uani 1 1 d . . . . .
H67A H 0.5118 0.1141 0.8021 0.034 Uiso 1 1 calc R . . . .
H67B H 0.5909 0.0953 0.8542 0.034 Uiso 1 1 calc R . . . .
C68 C 0.4513(2) 0.00871(17) 0.86687(15) 0.0310(6) Uani 1 1 d . . . . .
H68A H 0.4441 0.0438 0.9127 0.037 Uiso 1 1 calc R . . . .
H68B H 0.3890 -0.0169 0.8349 0.037 Uiso 1 1 calc R . . . .
C69 C 0.4014(2) -0.13587(18) 0.91428(15) 0.0327(6) Uani 1 1 d . . . . .
H69A H 0.3610 -0.1143 0.9457 0.039 Uiso 1 1 calc R . . . .
H69B H 0.4280 -0.1692 0.9469 0.039 Uiso 1 1 calc R . . . .
C70 C 0.33878(19) -0.19758(18) 0.84489(17) 0.0349(6) Uani 1 1 d . . . . .
H70A H 0.2874 -0.2493 0.8625 0.042 Uiso 1 1 calc R . . . .
H70B H 0.3083 -0.1663 0.8134 0.042 Uiso 1 1 calc R . . . .
Li1 Li 0.5583(3) -0.1141(3) 0.7858(2) 0.0301(9) Uani 1 1 d . . . . .
C71 C -0.2031(2) 0.2174(2) 0.94334(17) 0.0417(7) Uani 1 1 d . . . . .
H71 H -0.2398 0.1594 0.9200 0.050 Uiso 1 1 calc R . . . .
C72 C -0.2390(2) 0.2829(2) 0.93766(17) 0.0440(7) Uani 1 1 d . . . . .
H72 H -0.2994 0.2699 0.9098 0.053 Uiso 1 1 calc R . . . .
C73 C -0.1854(3) 0.3681(2) 0.97327(19) 0.0524(9) Uani 1 1 d . . . . .
H73 H -0.2095 0.4129 0.9698 0.063 Uiso 1 1 calc R . . . .
C74 C -0.0951(3) 0.3872(2) 1.0144(2) 0.0615(10) Uani 1 1 d . . . . .
H74 H -0.0587 0.4446 1.0391 0.074 Uiso 1 1 calc R . . . .
C75 C -0.0600(2) 0.3203(3) 1.0184(2) 0.0580(9) Uani 1 1 d . . . . .
H75 H 0.0008 0.3328 1.0455 0.070 Uiso 1 1 calc R . . . .
C76 C -0.1132(2) 0.2363(2) 0.98312(17) 0.0439(7) Uani 1 1 d . . . . .
H76 H -0.0889 0.1915 0.9859 0.053 Uiso 1 1 calc R . . . .
C77 C 0.7510(3) 0.5426(3) 0.7736(2) 0.0614(10) Uani 1 1 d . . . . .
H77 H 0.6872 0.5377 0.7797 0.074 Uiso 1 1 calc R . . . .
C78 C 0.8102(3) 0.6080(2) 0.73315(19) 0.0534(9) Uani 1 1 d . . . . .
H78 H 0.7860 0.6464 0.7100 0.064 Uiso 1 1 calc R . . . .
C79 C 0.9040(2) 0.6182(2) 0.72599(17) 0.0472(8) Uani 1 1 d . . . . .
H79 H 0.9445 0.6641 0.6988 0.057 Uiso 1 1 calc R . . . .
C80 C 0.9393(3) 0.5619(3) 0.7583(2) 0.0644(11) Uani 1 1 d . . . . .
H80 H 1.0043 0.5697 0.7537 0.077 Uiso 1 1 calc R . . . .
C81 C 0.8802(3) 0.4929(3) 0.7980(2) 0.0673(11) Uani 1 1 d . . . . .
H81 H 0.9040 0.4532 0.8193 0.081 Uiso 1 1 calc R . . . .
C82 C 0.7841(3) 0.4838(3) 0.8055(2) 0.0630(10) Uani 1 1 d . . . . .
H82 H 0.7426 0.4379 0.8321 0.076 Uiso 1 1 calc R . . . .
C83 C 0.0597(4) 0.6118(2) 0.5431(3) 0.0787(14) Uani 1 1 d . . . . .
H83 H 0.0154 0.6237 0.5738 0.094 Uiso 1 1 calc R . . . .
C84 C 0.0528(3) 0.6183(2) 0.4687(3) 0.0604(10) Uani 1 1 d . . . . .
H84 H 0.0045 0.6356 0.4473 0.073 Uiso 1 1 calc R . . . .
C85 C 0.1130(3) 0.6009(2) 0.4221(2) 0.0578(9) Uani 1 1 d . . . . .
H85 H 0.1059 0.6061 0.3686 0.069 Uiso 1 1 calc R . . . .
C86 C 0.1837(3) 0.5761(2) 0.4498(3) 0.0753(13) Uani 1 1 d . . . . .
H86 H 0.2247 0.5635 0.4158 0.090 Uiso 1 1 calc R . . . .
C87 C 0.1953(3) 0.5693(3) 0.5301(5) 0.117(3) Uani 1 1 d . . . . .
H87 H 0.2442 0.5529 0.5516 0.140 Uiso 1 1 calc R . . . .
C88 C 0.1280(5) 0.5887(3) 0.5780(3) 0.108(2) Uani 1 1 d . . . . .
H88 H 0.1319 0.5853 0.6320 0.130 Uiso 1 1 calc R . . . .
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 H 155.9(9) . . ?
P2 Ru1 H 92.5(9) . . ?
P2 Ru1 P1 106.628(19) . . ?
P3 Ru1 H 86.2(9) . . ?
P3 Ru1 P1 101.99(2) . . ?
P3 Ru1 P2 106.09(2) . . ?
C1 Ru1 H 88.6(9) . . ?
C1 Ru1 P1 67.75(6) . . ?
C1 Ru1 P2 153.71(6) . . ?
C1 Ru1 P3 100.19(5) . . ?
C1 Ru1 C19 86.57(8) . . ?
C19 Ru1 H 84.8(9) . . ?
C19 Ru1 P1 89.02(6) . . ?
C19 Ru1 P2 67.40(6) . . ?
C19 Ru1 P3 168.61(6) . . ?
C2 P1 Ru1 83.91(7) . . ?
C2 P1 C7 107.01(10) . . ?
C2 P1 C13 106.81(10) . . ?
C7 P1 Ru1 130.35(7) . . ?
C13 P1 Ru1 126.23(7) . . ?
C13 P1 C7 97.44(10) . . ?
C20 P2 Ru1 85.96(7) . . ?
C20 P2 C25 103.23(10) . . ?
C20 P2 C31 111.13(10) . . ?
C25 P2 Ru1 126.64(7) . . ?
C25 P2 C31 99.18(10) . . ?
C31 P2 Ru1 126.56(7) . . ?
C37 P3 Ru1 122.47(7) . . ?
C43 P3 Ru1 112.85(7) . . ?
C43 P3 C37 98.22(9) . . ?
C49 P3 Ru1 120.09(7) . . ?
C49 P3 C37 97.92(9) . . ?
C49 P3 C43 101.23(10) . . ?
C2 C1 Ru1 106.82(14) . . ?
C6 C1 Ru1 137.00(16) . . ?
C6 C1 C2 115.44(19) . . ?
C1 C2 P1 100.55(15) . . ?
C3 C2 P1 135.59(17) . . ?
C3 C2 C1 123.85(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 P1 119.35(17) . . ?
C8 C7 C12 117.5(2) . . ?
C12 C7 P1 123.15(17) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.0(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 121.96(17) . . ?
C18 C13 P1 119.39(18) . . ?
C18 C13 C14 118.5(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 Ru1 106.61(14) . . ?
C24 C19 Ru1 137.27(16) . . ?
C24 C19 C20 116.11(18) . . ?
C19 C20 P2 99.11(14) . . ?
C21 C20 P2 137.25(18) . . ?
C21 C20 C19 123.2(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 P2 120.50(16) . . ?
C26 C25 C30 118.4(2) . . ?
C30 C25 P2 121.12(17) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 P2 122.65(17) . . ?
C32 C31 C36 118.1(2) . . ?
C36 C31 P2 118.50(18) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P3 122.89(17) . . ?
C42 C37 P3 118.80(16) . . ?
C42 C37 C38 118.1(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.9(2) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 P3 116.46(16) . . ?
C48 C43 P3 125.50(17) . . ?
C48 C43 C44 118.0(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.1(2) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(2) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.6(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 P3 117.67(16) . . ?
C54 C49 P3 124.68(17) . . ?
C54 C49 C50 117.4(2) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.5(2) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(2) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(2) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.1(2) . . ?
C53 C54 H54 119.4 . . ?
C55 O1 C62 113.15(19) . . ?
C55 O1 Li1 114.89(18) . . ?
C62 O1 Li1 110.13(17) . . ?
C56 O2 Li1 108.62(17) . . ?
C57 O2 C56 114.11(19) . . ?
C57 O2 Li1 114.58(17) . . ?
C58 O3 Li1 109.30(17) . . ?
C59 O3 C58 113.57(19) . . ?
C59 O3 Li1 114.48(17) . . ?
C60 O4 Li1 110.63(17) . . ?
C61 O4 C60 113.76(19) . . ?
C61 O4 Li1 116.33(18) . . ?
C63 O5 Li1 107.84(18) . . ?
C70 O5 C63 114.3(2) . . ?
C70 O5 Li1 116.40(18) . . ?
C64 O6 C65 113.67(19) . . ?
C64 O6 Li1 114.43(18) . . ?
C65 O6 Li1 109.06(18) . . ?
C66 O7 C67 112.99(18) . . ?
C66 O7 Li1 115.22(18) . . ?
C67 O7 Li1 113.40(17) . . ?
C68 O8 Li1 111.45(16) . . ?
C69 O8 C68 113.56(19) . . ?
C69 O8 Li1 109.26(17) . . ?
O1 C55 H55A 110.3 . . ?
O1 C55 H55B 110.3 . . ?
O1 C55 C56 107.2(2) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
O2 C56 C55 111.2(2) . . ?
O2 C56 H56A 109.4 . . ?
O2 C56 H56B 109.4 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
O2 C57 H57A 110.5 . . ?
O2 C57 H57B 110.5 . . ?
O2 C57 C58 106.3(2) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
O3 C58 C57 111.3(2) . . ?
O3 C58 H58A 109.4 . . ?
O3 C58 H58B 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
O3 C59 H59A 110.3 . . ?
O3 C59 H59B 110.3 . . ?
O3 C59 C60 107.2(2) . . ?
H59A C59 H59B 108.5 . . ?
C60 C59 H59A 110.3 . . ?
C60 C59 H59B 110.3 . . ?
O4 C60 C59 110.8(2) . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
O4 C61 H61A 110.3 . . ?
O4 C61 H61B 110.3 . . ?
O4 C61 C62 106.87(19) . . ?
H61A C61 H61B 108.6 . . ?
C62 C61 H61A 110.3 . . ?
C62 C61 H61B 110.3 . . ?
O1 C62 C61 111.7(2) . . ?
O1 C62 H62A 109.3 . . ?
O1 C62 H62B 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
O5 C63 H63A 109.5 . . ?
O5 C63 H63B 109.5 . . ?
O5 C63 C64 110.9(2) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
O6 C64 C63 107.8(2) . . ?
O6 C64 H64A 110.1 . . ?
O6 C64 H64B 110.1 . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.5 . . ?
O6 C65 H65A 109.3 . . ?
O6 C65 H65B 109.3 . . ?
O6 C65 C66 111.7(2) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
O7 C66 C65 106.51(19) . . ?
O7 C66 H66A 110.4 . . ?
O7 C66 H66B 110.4 . . ?
C65 C66 H66A 110.4 . . ?
C65 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
O7 C67 H67A 109.4 . . ?
O7 C67 H67B 109.4 . . ?
O7 C67 C68 111.1(2) . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
O8 C68 C67 107.29(19) . . ?
O8 C68 H68A 110.3 . . ?
O8 C68 H68B 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?
O8 C69 H69A 109.3 . . ?
O8 C69 H69B 109.3 . . ?
O8 C69 C70 111.8(2) . . ?
H69A C69 H69B 107.9 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
O5 C70 C69 106.9(2) . . ?
O5 C70 H70A 110.3 . . ?
O5 C70 H70B 110.3 . . ?
C69 C70 H70A 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.6 . . ?
O1 Li1 O2 71.52(13) . . ?
O1 Li1 O3 110.92(18) . . ?
O1 Li1 O4 71.08(13) . . ?
O1 Li1 O5 77.15(14) . . ?
O1 Li1 O8 78.82(14) . . ?
O2 Li1 O8 79.71(14) . . ?
O3 Li1 O2 70.82(13) . . ?
O3 Li1 O8 143.1(2) . . ?
O4 Li1 O2 110.26(18) . . ?
O4 Li1 O3 70.92(13) . . ?
O4 Li1 O8 142.4(2) . . ?
O5 Li1 O2 139.8(2) . . ?
O5 Li1 O3 146.0(2) . . ?
O5 Li1 O4 81.64(15) . . ?
O5 Li1 O8 69.98(13) . . ?
O6 Li1 O1 140.4(2) . . ?
O6 Li1 O2 145.6(2) . . ?
O6 Li1 O3 82.34(15) . . ?
O6 Li1 O4 79.30(15) . . ?
O6 Li1 O5 72.92(14) . . ?
O6 Li1 O8 113.43(18) . . ?
O7 Li1 O1 143.1(2) . . ?
O7 Li1 O2 82.39(15) . . ?
O7 Li1 O3 83.30(15) . . ?
O7 Li1 O4 144.5(2) . . ?
O7 Li1 O5 110.50(18) . . ?
O7 Li1 O6 73.27(14) . . ?
O7 Li1 O8 70.98(13) . . ?
C72 C71 H71 119.7 . . ?
C72 C71 C76 120.6(3) . . ?
C76 C71 H71 119.7 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(3) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.5(3) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0(3) . . ?
C75 C76 H76 120.0 . . ?
C78 C77 H77 119.8 . . ?
C78 C77 C82 120.5(3) . . ?
C82 C77 H77 119.8 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.7(3) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.1(3) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 120.8(3) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 120.8 . . ?
C80 C81 C82 118.4(3) . . ?
C82 C81 H81 120.8 . . ?
C77 C82 C81 119.6(3) . . ?
C77 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C84 C83 H83 118.7 . . ?
C84 C83 C88 122.6(5) . . ?
C88 C83 H83 118.7 . . ?
C83 C84 H84 119.4 . . ?
C83 C84 C85 121.2(4) . . ?
C85 C84 H84 119.4 . . ?
C84 C85 H85 119.0 . . ?
C84 C85 C86 121.9(4) . . ?
C86 C85 H85 119.0 . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.2(4) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 H87 121.6 . . ?
C86 C87 C88 116.7(4) . . ?
C88 C87 H87 121.6 . . ?
C83 C88 C87 118.4(4) . . ?
C83 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
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
Ru1 H 1.598(5) . ?
Ru1 P1 2.3850(6) . ?
Ru1 P2 2.3364(6) . ?
Ru1 P3 2.3093(5) . ?
Ru1 C1 2.081(2) . ?
Ru1 C19 2.106(2) . ?
P1 C2 1.815(2) . ?
P1 C7 1.855(2) . ?
P1 C13 1.830(2) . ?
P2 C20 1.814(2) . ?
P2 C25 1.841(2) . ?
P2 C31 1.844(2) . ?
P3 C37 1.854(2) . ?
P3 C43 1.854(2) . ?
P3 C49 1.850(2) . ?
C1 C2 1.422(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(3) . ?
C7 C12 1.392(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(3) . ?
C13 C18 1.389(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.396(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 C30 1.399(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(3) . ?
C31 C36 1.396(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(3) . ?
C37 C42 1.392(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(3) . ?
C43 C48 1.391(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.400(3) . ?
C49 C54 1.399(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(3) . ?
C54 H54 0.9300 . ?
O1 C55 1.417(3) . ?
O1 C62 1.435(3) . ?
O1 Li1 2.342(4) . ?
O2 C56 1.436(3) . ?
O2 C57 1.425(3) . ?
O2 Li1 2.394(5) . ?
O3 C58 1.439(3) . ?
O3 C59 1.420(3) . ?
O3 Li1 2.373(5) . ?
O4 C60 1.438(3) . ?
O4 C61 1.412(3) . ?
O4 Li1 2.361(5) . ?
O5 C63 1.430(3) . ?
O5 C70 1.424(3) . ?
O5 Li1 2.360(5) . ?
O6 C64 1.421(3) . ?
O6 C65 1.431(3) . ?
O6 Li1 2.300(5) . ?
O7 C66 1.431(3) . ?
O7 C67 1.433(3) . ?
O7 Li1 2.285(4) . ?
O8 C68 1.430(3) . ?
O8 C69 1.422(3) . ?
O8 Li1 2.463(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.497(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.494(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.490(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.504(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.501(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.500(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.497(3) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.504(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71 0.9300 . ?
C71 C72 1.367(4) . ?
C71 C76 1.373(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.373(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.388(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.376(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.357(5) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.351(5) . ?
C77 C82 1.360(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.349(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.350(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.377(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.388(5) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.287(6) . ?
C83 C88 1.333(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.324(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.334(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.393(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.436(8) . ?
C88 H88 0.9300 . ?
