#------------------------------------------------------------------------------
#$Date: 2021-11-12 02:05:47 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708801.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_7708801
loop_
_publ_author_name
'Bould, Jonathan'
'Londesborough, Michael G. S.'
'Passarelli, Vincenzo'
'Clegg, William'
'Waddell, Paul G.'
'Cvačka, Josef'
'Macías, Ramón'
_publ_section_title
;
 A simple and high-yield route to iridium, rhodium, osmium and ruthenium
 nido-6-metalladecaborane compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02971A
_journal_year                    2021
_chemical_formula_moiety         'C37 H43 B9 O P2 Ru'
_chemical_formula_sum            'C37 H43 B9 O P2 Ru'
_chemical_formula_weight         764.01
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.307(7)
_cell_angle_beta                 88.185(4)
_cell_angle_gamma                89.273(5)
_cell_formula_units_Z            4
_cell_length_a                   10.562(3)
_cell_length_b                   15.544(5)
_cell_length_c                   22.521(8)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.604
_cell_volume                     3695(2)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            98919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.310
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008), TWINABS, University of Gottingen
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         18360
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+6.5298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15215
_reflns_number_total             18360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02971a2.cif
_cod_data_source_block           compound_3_VPX162D_JB145
_cod_database_code               7708801
_shelx_shelxl_version_number     2014/7
_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.
;
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
C2 C 0.3626(2) 0.85226(13) 0.93094(10) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.2346(2) 0.84536(18) 0.94646(12) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.1775 0.8247 0.9183 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1896(3) 0.8684(2) 1.00274(12) 0.0310(6) Uani 1 1 d . . . . .
H4 H 0.1020 0.8629 1.0128 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2704(3) 0.89909(17) 1.04410(12) 0.0251(5) Uani 1 1 d . . . . .
H5 H 0.2392 0.9136 1.0828 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3972(3) 0.90857(17) 1.02898(12) 0.0254(5) Uani 1 1 d . . . . .
H6 H 0.4532 0.9308 1.0570 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4429(2) 0.88563(16) 0.97287(12) 0.0234(5) Uani 1 1 d . . . . .
H7 H 0.5302 0.8927 0.9628 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3104(2) 0.81272(14) 0.80693(10) 0.0156(4) Uani 1 1 d . . . . .
C15 C 0.2104(2) 0.75692(14) 0.81955(11) 0.0183(5) Uani 1 1 d . . . . .
H15 H 0.2071 0.7259 0.8561 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1155(2) 0.74646(15) 0.77898(13) 0.0247(5) Uani 1 1 d . . . . .
H16 H 0.0458 0.7103 0.7886 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1224(3) 0.78888(15) 0.72431(13) 0.0284(6) Uani 1 1 d . . . . .
H17 H 0.0575 0.7816 0.6966 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2236(3) 0.84174(15) 0.71010(12) 0.0249(5) Uani 1 1 d . . . . .
H18 H 0.2293 0.8693 0.6722 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3169(2) 0.85458(14) 0.75123(11) 0.0198(5) Uani 1 1 d . . . . .
H19 H 0.3853 0.8918 0.7416 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4906(2) 0.93551(13) 0.83705(10) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.6151(2) 0.95545(14) 0.82018(10) 0.0161(4) Uani 1 1 d . . . . .
H13 H 0.6778 0.9112 0.8175 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6473(2) 1.04065(14) 0.80716(10) 0.0176(4) Uani 1 1 d . . . . .
H12 H 0.7325 1.0544 0.7967 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5559(2) 1.10532(14) 0.80941(11) 0.0189(5) Uani 1 1 d . . . . .
H11 H 0.5785 1.1631 0.8004 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4303(2) 1.08552(14) 0.82496(11) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.3671 1.1296 0.8258 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3982(2) 1.00155(14) 0.83903(11) 0.0167(4) Uani 1 1 d . . . . .
H9 H 0.3131 0.9883 0.8501 0.020 Uiso 1 1 calc R U . . .
C20 C 0.5937(2) 0.49724(13) 0.86385(10) 0.0133(4) Uani 1 1 d . . . . .
C21 C 0.5416(2) 0.43348(14) 0.90078(11) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.4593 0.4416 0.9183 0.022 Uiso 1 1 calc R U . . .
C22 C 0.6097(2) 0.35758(15) 0.91219(11) 0.0206(5) Uani 1 1 d . . . . .
H22 H 0.5730 0.3143 0.9372 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7299(3) 0.34497(15) 0.88733(11) 0.0222(5) Uani 1 1 d . . . . .
H23 H 0.7759 0.2934 0.8953 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7831(2) 0.40857(15) 0.85050(11) 0.0208(5) Uani 1 1 d . . . . .
H24 H 0.8655 0.4002 0.8333 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7161(2) 0.48431(14) 0.83884(11) 0.0168(4) Uani 1 1 d . . . . .
H25 H 0.7532 0.5274 0.8139 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4890(2) 0.57967(14) 0.76357(10) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.4508(2) 0.64856(15) 0.72747(11) 0.0190(5) Uani 1 1 d . . . . .
H27 H 0.4401 0.7040 0.7443 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4282(3) 0.63779(16) 0.66789(11) 0.0234(5) Uani 1 1 d . . . . .
H28 H 0.4011 0.6853 0.6443 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4453(2) 0.55729(16) 0.64266(11) 0.0227(5) Uani 1 1 d . . . . .
H29 H 0.4322 0.5499 0.6015 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4814(2) 0.48765(15) 0.67759(11) 0.0201(5) Uani 1 1 d . . . . .
H30 H 0.4915 0.4324 0.6604 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5030(2) 0.49836(14) 0.73762(10) 0.0160(4) Uani 1 1 d . . . . .
H31 H 0.5274 0.4503 0.7612 0.019 Uiso 1 1 calc R U . . .
C32 C 0.3474(2) 0.57808(13) 0.87364(10) 0.0144(4) Uani 1 1 d . . . . .
C33 C 0.3188(2) 0.59704(15) 0.93323(11) 0.0189(5) Uani 1 1 d . . . . .
H33 H 0.3825 0.6192 0.9574 0.023 Uiso 1 1 calc R U . . .
C34 C 0.1978(2) 0.58362(16) 0.95707(11) 0.0217(5) Uani 1 1 d . . . . .
H34 H 0.1795 0.5956 0.9977 0.026 Uiso 1 1 calc R U . . .
C35 C 0.1034(2) 0.55284(15) 0.92187(12) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.0205 0.5442 0.9382 0.025 Uiso 1 1 calc R U . . .
C36 C 0.1306(2) 0.53482(15) 0.86286(12) 0.0212(5) Uani 1 1 d . . . . .
H36 H 0.0658 0.5142 0.8386 0.025 Uiso 1 1 calc R U . . .
C37 C 0.2521(2) 0.54657(14) 0.83856(11) 0.0187(5) Uani 1 1 d . . . . .
H37 H 0.2701 0.5332 0.7981 0.022 Uiso 1 1 calc R U . . .
C1 C 0.6654(2) 0.73974(14) 0.79020(11) 0.0177(4) Uani 1 1 d . . . . .
O1 O 0.70880(18) 0.74655(11) 0.74312(8) 0.0252(4) Uani 1 1 d . . . . .
B1 B 0.9003(2) 0.73921(17) 0.93925(12) 0.0173(5) Uani 1 1 d . . . . .
B2 B 0.7935(2) 0.67028(16) 0.90480(12) 0.0158(5) Uani 1 1 d . . . . .
B3 B 0.8130(3) 0.66197(17) 0.98277(12) 0.0181(5) Uani 1 1 d . . . . .
B4 B 0.8645(3) 0.75926(18) 1.01607(13) 0.0209(5) Uani 1 1 d . . . . .
B5 B 0.8033(2) 0.78357(16) 0.88587(12) 0.0163(5) Uani 1 1 d . . . . .
B7 B 0.6591(2) 0.65411(16) 0.95652(12) 0.0159(5) Uani 1 1 d . . . . .
B8 B 0.7088(3) 0.71924(19) 1.02970(13) 0.0215(5) Uani 1 1 d . . . . .
B9 B 0.7400(3) 0.83136(19) 1.02286(13) 0.0226(6) Uani 1 1 d . . . . .
B10 B 0.8493(3) 0.84206(17) 0.96079(13) 0.0200(5) Uani 1 1 d . . . . .
P1 P 0.43847(5) 0.82619(3) 0.85863(3) 0.01295(11) Uani 1 1 d . . . . .
P2 P 0.50746(5) 0.59591(3) 0.84338(3) 0.01239(11) Uani 1 1 d . . . . .
Ru6 Ru 0.60778(2) 0.72592(2) 0.86920(2) 0.01159(4) Uani 1 1 d . . . . .
P3A P -0.0522(7) 0.6720(5) 0.3627(2) 0.0111(7) Uani 0.521(3) 1 d D . P A 1
C39A C 0.0041(3) 0.56229(15) 0.3437(2) 0.0122(11) Uiso 0.521(3) 1 d DG . P A 1
C40A C -0.0857(2) 0.49778(19) 0.34842(19) 0.0168(9) Uiso 0.521(3) 1 d G . P A 1
H40A H -0.1708 0.5116 0.3599 0.020 Uiso 0.521(3) 1 calc R U P A 1
C41A C -0.0510(3) 0.41306(16) 0.3364(2) 0.0217(10) Uiso 0.521(3) 1 d G . P A 1
H41A H -0.1124 0.3690 0.3396 0.026 Uiso 0.521(3) 1 calc R U P A 1
C42A C 0.0735(3) 0.39285(16) 0.3196(2) 0.0215(11) Uiso 0.521(3) 1 d G . P A 1
H42A H 0.0972 0.3350 0.3114 0.026 Uiso 0.521(3) 1 calc R U P A 1
C43A C 0.1633(2) 0.4574(2) 0.3148(2) 0.0182(14) Uiso 0.521(3) 1 d G . P A 1
H43A H 0.2484 0.4435 0.3034 0.022 Uiso 0.521(3) 1 calc R U P A 1
C44A C 0.1286(3) 0.54208(19) 0.3269(2) 0.0155(15) Uiso 0.521(3) 1 d G . P A 1
H44A H 0.1900 0.5862 0.3236 0.019 Uiso 0.521(3) 1 calc R U P A 1
C45A C -0.1354(3) 0.6472(2) 0.43464(10) 0.0161(10) Uiso 0.521(3) 1 d DG . P A 1
C46A C -0.2654(3) 0.6362(2) 0.44229(11) 0.0207(10) Uiso 0.521(3) 1 d G . P A 1
H46A H -0.3190 0.6434 0.4095 0.025 Uiso 0.521(3) 1 calc R U P A 1
C47A C -0.3169(2) 0.6146(2) 0.49797(13) 0.0252(11) Uiso 0.521(3) 1 d G . P A 1
H47A H -0.4056 0.6071 0.5032 0.030 Uiso 0.521(3) 1 calc R U P A 1
C48A C -0.2384(3) 0.6040(2) 0.54599(10) 0.0183(9) Uiso 0.521(3) 1 d G . P A 1
H48A H -0.2736 0.5892 0.5840 0.022 Uiso 0.521(3) 1 calc R U P A 1
C49A C -0.1085(3) 0.6150(2) 0.53834(11) 0.0244(10) Uiso 0.521(3) 1 d G . P A 1
H49A H -0.0549 0.6077 0.5712 0.029 Uiso 0.521(3) 1 calc R U P A 1
C50A C -0.0570(2) 0.6366(2) 0.48267(13) 0.0210(10) Uiso 0.521(3) 1 d G . P A 1
H50A H 0.0318 0.6441 0.4774 0.025 Uiso 0.521(3) 1 calc R U P A 1
C51A C -0.1791(2) 0.6877(2) 0.30853(13) 0.0106(10) Uiso 0.521(3) 1 d DG . P A 1
C52A C -0.1681(3) 0.6477(2) 0.25369(15) 0.0186(9) Uiso 0.521(3) 1 d G . P A 1
H52A H -0.0960 0.6126 0.2443 0.022 Uiso 0.521(3) 1 calc R U P A 1
C53A C -0.2625(3) 0.6590(2) 0.21260(13) 0.0211(10) Uiso 0.521(3) 1 d G . P A 1
H53A H -0.2550 0.6317 0.1751 0.025 Uiso 0.521(3) 1 calc R U P A 1
C54A C -0.3679(3) 0.7103(2) 0.22634(14) 0.0188(10) Uiso 0.521(3) 1 d G . P A 1
H54A H -0.4324 0.7180 0.1983 0.023 Uiso 0.521(3) 1 calc R U P A 1
C55A C -0.3789(2) 0.7502(2) 0.28117(14) 0.0192(9) Uiso 0.521(3) 1 d G . P A 1
H55A H -0.4509 0.7853 0.2906 0.023 Uiso 0.521(3) 1 calc R U P A 1
C56A C -0.2845(3) 0.7389(2) 0.32227(11) 0.0151(9) Uiso 0.521(3) 1 d G . P A 1
H56A H -0.2920 0.7662 0.3597 0.018 Uiso 0.521(3) 1 calc R U P A 1
P3B P -0.0516(8) 0.6777(5) 0.3504(3) 0.0129(9) Uani 0.479(3) 1 d D . P A 2
C39B C -0.0002(3) 0.56659(15) 0.3293(2) 0.0164(13) Uiso 0.479(3) 1 d DG . P A 2
C40B C -0.0944(3) 0.50497(19) 0.3286(2) 0.0149(10) Uiso 0.479(3) 1 d G . P A 2
H40B H -0.1800 0.5209 0.3373 0.018 Uiso 0.479(3) 1 calc R U P A 2
C41B C -0.0632(3) 0.42013(17) 0.31517(19) 0.0143(9) Uiso 0.479(3) 1 d G . P A 2
H41B H -0.1275 0.3780 0.3147 0.017 Uiso 0.479(3) 1 calc R U P A 2
C42B C 0.0622(3) 0.39689(16) 0.3024(2) 0.0128(10) Uiso 0.479(3) 1 d G . P A 2
H42B H 0.0835 0.3389 0.2932 0.015 Uiso 0.479(3) 1 calc R U P A 2
C43B C 0.1564(2) 0.4585(2) 0.3031(2) 0.0131(14) Uiso 0.479(3) 1 d G . P A 2
H43B H 0.2420 0.4426 0.2944 0.016 Uiso 0.479(3) 1 calc R U P A 2
C44B C 0.1252(3) 0.5434(2) 0.3166(2) 0.0146(16) Uiso 0.479(3) 1 d G . P A 2
H44B H 0.1895 0.5855 0.3171 0.018 Uiso 0.479(3) 1 calc R U P A 2
C45B C -0.1239(3) 0.6588(2) 0.42525(11) 0.0096(10) Uiso 0.479(3) 1 d DG . P A 2
C46B C -0.2118(3) 0.71850(17) 0.44749(13) 0.0182(10) Uiso 0.479(3) 1 d G . P A 2
H46B H -0.2343 0.7673 0.4241 0.022 Uiso 0.479(3) 1 calc R U P A 2
C47B C -0.2666(3) 0.70676(19) 0.50388(14) 0.0228(11) Uiso 0.479(3) 1 d G . P A 2
H47B H -0.3266 0.7475 0.5191 0.027 Uiso 0.479(3) 1 calc R U P A 2
C48B C -0.2336(3) 0.6353(2) 0.53803(12) 0.0257(12) Uiso 0.479(3) 1 d G . P A 2
H48B H -0.2711 0.6273 0.5766 0.031 Uiso 0.479(3) 1 calc R U P A 2
C49B C -0.1457(3) 0.57567(19) 0.51580(14) 0.0290(12) Uiso 0.479(3) 1 d G . P A 2
H49B H -0.1232 0.5269 0.5391 0.035 Uiso 0.479(3) 1 calc R U P A 2
C50B C -0.0909(3) 0.58741(18) 0.45941(15) 0.0210(11) Uiso 0.479(3) 1 d G . P A 2
H50B H -0.0309 0.5466 0.4442 0.025 Uiso 0.479(3) 1 calc R U P A 2
C51B C -0.1812(3) 0.6868(2) 0.29726(14) 0.0185(14) Uiso 0.479(3) 1 d DG . P A 2
C52B C -0.1481(2) 0.6644(2) 0.23920(16) 0.0185(10) Uiso 0.479(3) 1 d G . P A 2
H52B H -0.0643 0.6451 0.2295 0.022 Uiso 0.479(3) 1 calc R U P A 2
C53B C -0.2375(3) 0.6702(2) 0.19531(13) 0.0170(10) Uiso 0.479(3) 1 d G . P A 2
H53B H -0.2149 0.6549 0.1556 0.020 Uiso 0.479(3) 1 calc R U P A 2
C54B C -0.3600(3) 0.6985(2) 0.20948(15) 0.0179(10) Uiso 0.479(3) 1 d G . P A 2
H54B H -0.4211 0.7025 0.1795 0.021 Uiso 0.479(3) 1 calc R U P A 2
C55B C -0.3931(2) 0.7209(2) 0.26754(16) 0.0196(10) Uiso 0.479(3) 1 d G . P A 2
H55B H -0.4768 0.7402 0.2772 0.024 Uiso 0.479(3) 1 calc R U P A 2
C56B C -0.3037(3) 0.7150(3) 0.31143(13) 0.0208(11) Uiso 0.479(3) 1 d G . P A 2
H56B H -0.3263 0.7303 0.3511 0.025 Uiso 0.479(3) 1 calc R U P A 2
C69A C -0.1529(3) 0.9173(3) 0.37274(17) 0.017(2) Uiso 0.485(10) 1 d G . P B 1
C70A C -0.1788(3) 0.8976(4) 0.43222(15) 0.0167(12) Uiso 0.485(10) 1 d G . P B 1
H70A H -0.1130 0.8770 0.4567 0.020 Uiso 0.485(10) 1 calc R U P B 1
C71A C -0.3011(3) 0.9079(4) 0.45595(13) 0.0214(14) Uiso 0.485(10) 1 d G . P B 1
H71A H -0.3188 0.8944 0.4966 0.026 Uiso 0.485(10) 1 calc R U P B 1
C72A C -0.3974(3) 0.9379(3) 0.42021(19) 0.0235(16) Uiso 0.485(10) 1 d G . P B 1
H72A H -0.4810 0.9450 0.4364 0.028 Uiso 0.485(10) 1 calc R U P B 1
C73A C -0.3715(4) 0.9576(4) 0.36073(19) 0.024(2) Uiso 0.485(10) 1 d G . P B 1
H73A H -0.4374 0.9782 0.3363 0.029 Uiso 0.485(10) 1 calc R U P B 1
C74A C -0.2493(5) 0.9473(4) 0.33700(15) 0.0179(16) Uiso 0.485(10) 1 d G . P B 1
H74A H -0.2315 0.9608 0.2963 0.021 Uiso 0.485(10) 1 calc R U P B 1
C69B C -0.1510(3) 0.9271(3) 0.36942(15) 0.0118(17) Uiso 0.515(10) 1 d G . P B 2
C70B C -0.1683(3) 0.9331(4) 0.43067(14) 0.0204(12) Uiso 0.515(10) 1 d G . P B 2
H70B H -0.0976 0.9280 0.4556 0.024 Uiso 0.515(10) 1 calc R U P B 2
C71B C -0.2890(3) 0.9467(4) 0.45547(12) 0.0238(13) Uiso 0.515(10) 1 d G . P B 2
H71B H -0.3008 0.9508 0.4973 0.029 Uiso 0.515(10) 1 calc R U P B 2
C72B C -0.3924(3) 0.9542(3) 0.41901(18) 0.0235(15) Uiso 0.515(10) 1 d G . P B 2
H72B H -0.4749 0.9635 0.4360 0.028 Uiso 0.515(10) 1 calc R U P B 2
C73B C -0.3751(4) 0.9482(4) 0.35775(17) 0.023(2) Uiso 0.515(10) 1 d G . P B 2
H73B H -0.4458 0.9533 0.3328 0.028 Uiso 0.515(10) 1 calc R U P B 2
C74B C -0.2544(4) 0.9346(3) 0.33296(12) 0.0195(16) Uiso 0.515(10) 1 d G . P B 2
H74B H -0.2426 0.9305 0.2911 0.023 Uiso 0.515(10) 1 calc R U P B 2
B11A B 0.3220(6) 0.8402(5) 0.4816(2) 0.0158(13) Uiso 0.529(8) 1 d D . P A 1
B12A B 0.3003(10) 0.8285(6) 0.4039(4) 0.0146(7) Uiso 0.529(8) 1 d D . P A 1
B13A B 0.4094(6) 0.7604(5) 0.4408(3) 0.0164(15) Uiso 0.529(8) 1 d D . P A 1
B14A B 0.3765(5) 0.7443(4) 0.5187(2) 0.0208(12) Uiso 0.529(8) 1 d D . P A 1
B15A B 0.1678(7) 0.8478(4) 0.4558(3) 0.0157(7) Uiso 0.529(8) 1 d D . P A 1
B17A B 0.3130(6) 0.7142(4) 0.3906(3) 0.0160(7) Uiso 0.529(8) 1 d D . P A 1
B18A B 0.3629(6) 0.6592(4) 0.4683(3) 0.0216(12) Uiso 0.529(8) 1 d D . P A 1
B19A B 0.2541(5) 0.6741(3) 0.5295(3) 0.0221(13) Uiso 0.529(8) 1 d D . P A 1
B20A B 0.2225(5) 0.7872(4) 0.5320(3) 0.0205(12) Uiso 0.529(8) 1 d D . P A 1
B11B B 0.3062(6) 0.8162(5) 0.4814(3) 0.0159(14) Uiso 0.471(8) 1 d D . P A 2
B12B B 0.2962(11) 0.8206(7) 0.4027(4) 0.0146(7) Uiso 0.471(8) 1 d D . P A 2
B13B B 0.3954(6) 0.7416(5) 0.4361(3) 0.0146(16) Uiso 0.471(8) 1 d D . P A 2
B14B B 0.3479(5) 0.7125(4) 0.5105(2) 0.0156(13) Uiso 0.471(8) 1 d D . P A 2
B15B B 0.1571(8) 0.8355(5) 0.4508(3) 0.0157(7) Uiso 0.471(8) 1 d D . P A 2
B17B B 0.3043(7) 0.7105(4) 0.3778(3) 0.0160(7) Uiso 0.471(8) 1 d D . P A 2
B18B B 0.3373(5) 0.6397(3) 0.4511(3) 0.0135(12) Uiso 0.471(8) 1 d D . P A 2
B19B B 0.2205(6) 0.6459(4) 0.5104(3) 0.0180(14) Uiso 0.471(8) 1 d D . P A 2
B20B B 0.1940(6) 0.7584(4) 0.5224(3) 0.0173(13) Uiso 0.471(8) 1 d D . P A 2
C38 C 0.1727(2) 0.76106(15) 0.28776(13) 0.0244(5) Uani 1 1 d . . . . .
C57 C 0.0945(2) 1.00222(13) 0.36012(10) 0.0165(4) Uani 1 1 d . . . . .
C58 C 0.0400(2) 1.06715(15) 0.39551(11) 0.0222(5) Uani 1 1 d . . . . .
H58 H -0.0434 1.0612 0.4119 0.027 Uiso 1 1 calc R U . . .
C59 C 0.1094(3) 1.14066(16) 0.40639(13) 0.0296(6) Uani 1 1 d . . . . .
H59 H 0.0735 1.1843 0.4311 0.036 Uiso 1 1 calc R U . . .
C60 C 0.2297(3) 1.15080(16) 0.38178(13) 0.0318(6) Uani 1 1 d . . . . .
H60 H 0.2755 1.2017 0.3889 0.038 Uiso 1 1 calc R U . . .
C61 C 0.2837(3) 1.08643(16) 0.34653(12) 0.0265(6) Uani 1 1 d . . . . .
H61 H 0.3667 1.0930 0.3297 0.032 Uiso 1 1 calc R U . . .
C62 C 0.2161(2) 1.01283(14) 0.33609(11) 0.0194(5) Uani 1 1 d . . . . .
H62 H 0.2534 0.9689 0.3121 0.023 Uiso 1 1 calc R U . . .
C63 C -0.0088(2) 0.92563(15) 0.26014(11) 0.0185(5) Uani 1 1 d . . . . .
C64 C -0.0442(3) 0.85825(18) 0.22399(12) 0.0268(5) Uani 1 1 d . . . . .
H64 H -0.0545 0.8023 0.2407 0.032 Uiso 1 1 calc R U . . .
C65 C -0.0646(3) 0.87198(19) 0.16392(12) 0.0304(6) Uani 1 1 d . . . . .
H65 H -0.0889 0.8254 0.1401 0.036 Uiso 1 1 calc R U . . .
C66 C -0.0496(3) 0.95289(19) 0.13857(12) 0.0283(6) Uani 1 1 d . . . . .
H66 H -0.0625 0.9618 0.0974 0.034 Uiso 1 1 calc R U . . .
C67 C -0.0156(2) 1.02092(18) 0.17398(12) 0.0254(5) Uani 1 1 d . . . . .
H67 H -0.0061 1.0768 0.1570 0.030 Uiso 1 1 calc R U . . .
C68 C 0.0048(2) 1.00740(16) 0.23433(11) 0.0212(5) Uani 1 1 d . . . . .
H68 H 0.0281 1.0543 0.2581 0.025 Uiso 1 1 calc R U . . .
O2 O 0.2164(2) 0.75478(13) 0.24085(10) 0.0354(5) Uani 1 1 d . . . . .
P4 P 0.00962(6) 0.90535(4) 0.34000(3) 0.01477(11) Uani 1 1 d . . . . .
Ru16 Ru 0.11388(2) 0.77384(2) 0.36633(2) 0.01756(5) Uani 1 1 d D . . . .
H11X H 0.363(6) 0.900(3) 0.497(2) 0.021 Uiso 0.529(8) 1 d D U P A 1
H12X H 0.358(6) 0.872(4) 0.377(4) 0.021 Uiso 0.529(8) 1 d D U P A 1
H13X H 0.511(4) 0.762(4) 0.425(4) 0.021 Uiso 0.529(8) 1 d D U P A 1
H14X H 0.447(5) 0.747(4) 0.553(2) 0.021 Uiso 0.529(8) 1 d D U P A 1
H15X H 0.107(7) 0.901(3) 0.472(3) 0.021 Uiso 0.529(8) 1 d D U P A 1
H17X H 0.359(8) 0.687(6) 0.351(3) 0.021 Uiso 0.529(8) 1 d D U P A 1
H18X H 0.425(5) 0.599(3) 0.465(3) 0.021 Uiso 0.529(8) 1 d D U P A 1
H19X H 0.236(5) 0.626(3) 0.563(2) 0.021 Uiso 0.529(8) 1 d D U P A 1
H20X H 0.178(5) 0.814(4) 0.5730(19) 0.021 Uiso 0.529(8) 1 d D U P A 1
H56X H 0.077(4) 0.802(3) 0.4407(16) 0.021 Uiso 0.529(8) 1 d D U P A 1
H76X H 0.189(3) 0.688(2) 0.395(3) 0.021 Uiso 0.529(8) 1 d D U P A 1
H89X H 0.252(4) 0.639(4) 0.478(2) 0.021 Uiso 0.529(8) 1 d D U P A 1
H90X H 0.156(4) 0.726(3) 0.523(3) 0.021 Uiso 0.529(8) 1 d D U P A 1
H11Y H 0.339(7) 0.874(3) 0.504(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H12Y H 0.332(7) 0.879(4) 0.381(4) 0.021 Uiso 0.471(8) 1 d D U P A 2
H13Y H 0.498(4) 0.742(4) 0.423(4) 0.021 Uiso 0.471(8) 1 d D U P A 2
H14Y H 0.413(6) 0.710(4) 0.547(2) 0.021 Uiso 0.471(8) 1 d D U P A 2
H15Y H 0.130(8) 0.903(3) 0.459(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H17Y H 0.356(9) 0.684(7) 0.340(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H18Y H 0.390(5) 0.576(3) 0.449(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H19Y H 0.189(6) 0.593(3) 0.538(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H20Y H 0.161(6) 0.776(4) 0.568(2) 0.021 Uiso 0.471(8) 1 d D U P A 2
H56Y H 0.075(5) 0.779(4) 0.4434(16) 0.021 Uiso 0.471(8) 1 d D U P A 2
H76Y H 0.183(3) 0.680(2) 0.384(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H89Y H 0.225(4) 0.620(4) 0.457(2) 0.021 Uiso 0.471(8) 1 d D U P A 2
H90Y H 0.129(4) 0.703(3) 0.502(3) 0.021 Uiso 0.471(8) 1 d D U P A 2
H1B H 0.999(3) 0.7352(19) 0.9271(14) 0.029(8) Uiso 1 1 d . . . . .
H2B H 0.842(3) 0.6226(18) 0.8797(13) 0.019(7) Uiso 1 1 d . . . . .
H3B H 0.853(3) 0.6020(18) 1.0016(13) 0.021(7) Uiso 1 1 d . . . . .
H4B H 0.942(3) 0.7554(19) 1.0465(14) 0.028(8) Uiso 1 1 d . . . . .
H5B H 0.853(3) 0.8130(19) 0.8464(14) 0.025(8) Uiso 1 1 d . . . . .
H7B H 0.615(3) 0.5955(17) 0.9677(12) 0.014(6) Uiso 1 1 d . . . . .
H8B H 0.670(3) 0.6960(18) 1.0707(14) 0.024(8) Uiso 1 1 d . . . . .
H9B H 0.718(3) 0.8801(19) 1.0545(14) 0.028(8) Uiso 1 1 d . . . . .
H10B H 0.906(3) 0.8974(18) 0.9550(13) 0.023(7) Uiso 1 1 d . . . . .
H65B H 0.692(3) 0.805(2) 0.8910(15) 0.035(9) Uiso 1 1 d . . . . .
H76B H 0.572(3) 0.7097(17) 0.9455(12) 0.016(7) Uiso 1 1 d . . . . .
H89B H 0.646(3) 0.7829(19) 1.0150(14) 0.028(8) Uiso 1 1 d . . . . .
H90B H 0.743(3) 0.865(2) 0.9709(15) 0.040(9) Uiso 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'
O O 0.0106 0.0060 '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'
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
C3 C2 C7 118.0(2) . . ?
C3 C2 P1 126.56(18) . . ?
C7 C2 P1 115.40(18) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C15 C14 C19 118.8(2) . . ?
C15 C14 P1 121.57(18) . . ?
C19 C14 P1 119.48(18) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 P1 123.68(17) . . ?
C9 C8 P1 117.05(17) . . ?
C8 C13 C12 119.8(2) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 P2 123.06(17) . . ?
C25 C20 P2 117.97(16) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 118.0(2) . . ?
C27 C26 P2 119.78(17) . . ?
C31 C26 P2 122.10(17) . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 119.0(2) . . ?
C37 C32 P2 121.49(18) . . ?
C33 C32 P2 119.48(17) . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
O1 C1 Ru6 175.3(2) . . ?
B5 B1 B10 70.16(16) . . ?
B5 B1 B2 62.22(15) . . ?
B10 B1 B2 119.52(19) . . ?
B5 B1 B3 109.32(19) . . ?
B10 B1 B3 108.23(19) . . ?
B2 B1 B3 59.99(15) . . ?
B5 B1 B4 119.3(2) . . ?
B10 B1 B4 60.72(16) . . ?
B2 B1 B4 114.82(19) . . ?
B3 B1 B4 60.23(15) . . ?
B5 B1 H1B 115.6(17) . . ?
B10 B1 H1B 113.9(17) . . ?
B2 B1 H1B 119.0(17) . . ?
B3 B1 H1B 126.0(17) . . ?
B4 B1 H1B 115.5(17) . . ?
B1 B2 B3 60.53(15) . . ?
B1 B2 B5 57.99(14) . . ?
B3 B2 B5 106.42(18) . . ?
B1 B2 B7 107.48(18) . . ?
B3 B2 B7 58.22(15) . . ?
B5 B2 B7 108.86(17) . . ?
B1 B2 Ru6 119.49(15) . . ?
B3 B2 Ru6 119.53(16) . . ?
B5 B2 Ru6 67.04(12) . . ?
B7 B2 Ru6 67.53(12) . . ?
B1 B2 H2B 111.5(16) . . ?
B3 B2 H2B 114.8(16) . . ?
B5 B2 H2B 122.2(15) . . ?
B7 B2 H2B 126.7(15) . . ?
Ru6 B2 H2B 118.1(16) . . ?
B8 B3 B7 70.97(16) . . ?
B8 B3 B2 118.5(2) . . ?
B7 B3 B2 62.27(15) . . ?
B8 B3 B1 107.12(19) . . ?
B7 B3 B1 109.87(19) . . ?
B2 B3 B1 59.48(15) . . ?
B8 B3 B4 60.45(16) . . ?
B7 B3 B4 120.7(2) . . ?
B2 B3 B4 114.11(19) . . ?
B1 B3 B4 59.95(15) . . ?
B8 B3 H3B 115.9(15) . . ?
B7 B3 H3B 115.4(15) . . ?
B2 B3 H3B 119.1(15) . . ?
B1 B3 H3B 124.9(15) . . ?
B4 B3 H3B 115.2(15) . . ?
B9 B4 B8 61.11(17) . . ?
B9 B4 B10 61.37(17) . . ?
B8 B4 B10 105.8(2) . . ?
B9 B4 B1 109.9(2) . . ?
B8 B4 B1 105.44(19) . . ?
B10 B4 B1 58.54(15) . . ?
B9 B4 B3 110.1(2) . . ?
B8 B4 B3 58.41(15) . . ?
B10 B4 B3 106.19(19) . . ?
B1 B4 B3 59.82(15) . . ?
B9 B4 H4B 124.0(16) . . ?
B8 B4 H4B 126.1(17) . . ?
B10 B4 H4B 123.5(16) . . ?
B1 B4 H4B 117.5(17) . . ?
B3 B4 H4B 118.4(16) . . ?
B1 B5 B2 59.79(15) . . ?
B1 B5 B10 55.26(14) . . ?
B2 B5 B10 105.59(18) . . ?
B1 B5 Ru6 120.73(16) . . ?
B2 B5 Ru6 66.64(11) . . ?
B10 B5 Ru6 124.61(15) . . ?
B1 B5 H5B 115.9(16) . . ?
B2 B5 H5B 127.3(15) . . ?
B10 B5 H5B 111.2(16) . . ?
Ru6 B5 H5B 115.7(16) . . ?
B1 B5 H65B 128.5(16) . . ?
B2 B5 H65B 100.5(15) . . ?
B10 B5 H65B 93.3(15) . . ?
Ru6 B5 H65B 41.8(15) . . ?
H5B B5 H65B 113(2) . . ?
B3 B7 B2 59.51(15) . . ?
B3 B7 B8 54.33(14) . . ?
B2 B7 B8 103.33(17) . . ?
B3 B7 Ru6 119.24(16) . . ?
B2 B7 Ru6 65.95(12) . . ?
B8 B7 Ru6 121.36(15) . . ?
B3 B7 H7B 113.8(15) . . ?
B2 B7 H7B 127.2(15) . . ?
B8 B7 H7B 112.0(15) . . ?
Ru6 B7 H7B 119.5(15) . . ?
B3 B7 H76B 133.3(12) . . ?
B2 B7 H76B 109.4(12) . . ?
B8 B7 H76B 91.3(12) . . ?
Ru6 B7 H76B 48.7(12) . . ?
H7B B7 H76B 107.8(19) . . ?
B3 B8 B9 109.6(2) . . ?
B3 B8 B4 61.14(16) . . ?
B9 B8 B4 57.76(16) . . ?
B3 B8 B7 54.70(14) . . ?
B9 B8 B7 118.9(2) . . ?
B4 B8 B7 107.72(18) . . ?
B3 B8 H8B 125.3(16) . . ?
B9 B8 H8B 118.0(16) . . ?
B4 B8 H8B 127.1(17) . . ?
B7 B8 H8B 115.5(16) . . ?
B3 B8 H89B 125.1(15) . . ?
B9 B8 H89B 45.5(14) . . ?
B4 B8 H89B 99.8(15) . . ?
B7 B8 H89B 91.9(15) . . ?
H8B B8 H89B 108(2) . . ?
B4 B9 B8 61.13(17) . . ?
B4 B9 B10 61.18(17) . . ?
B8 B9 B10 105.66(19) . . ?
B4 B9 H9B 132.0(17) . . ?
B8 B9 H9B 127.5(17) . . ?
B10 B9 H9B 125.2(17) . . ?
B4 B9 H89B 101.4(14) . . ?
B8 B9 H89B 43.7(14) . . ?
B10 B9 H89B 115.7(14) . . ?
H9B B9 H89B 112(2) . . ?
B4 B9 H90B 100.5(16) . . ?
B8 B9 H90B 118.1(15) . . ?
B10 B9 H90B 41.8(16) . . ?
H9B B9 H90B 109(2) . . ?
H89B B9 H90B 96(2) . . ?
B1 B10 B4 60.73(16) . . ?
B1 B10 B9 108.5(2) . . ?
B4 B10 B9 57.46(17) . . ?
B1 B10 B5 54.58(14) . . ?
B4 B10 B5 106.50(18) . . ?
B9 B10 B5 116.52(18) . . ?
B1 B10 H10B 122.9(16) . . ?
B4 B10 H10B 127.0(17) . . ?
B9 B10 H10B 121.3(16) . . ?
B5 B10 H10B 115.5(16) . . ?
B1 B10 H90B 126.8(16) . . ?
B4 B10 H90B 100.3(17) . . ?
B9 B10 H90B 45.4(17) . . ?
B5 B10 H90B 92.5(17) . . ?
H10B B10 H90B 108(2) . . ?
C14 P1 C2 106.45(11) . . ?
C14 P1 C8 100.02(10) . . ?
C2 P1 C8 98.23(10) . . ?
C14 P1 Ru6 123.63(7) . . ?
C2 P1 Ru6 111.43(8) . . ?
C8 P1 Ru6 113.69(8) . . ?
C32 P2 C26 102.47(11) . . ?
C32 P2 C20 103.65(10) . . ?
C26 P2 C20 100.98(10) . . ?
C32 P2 Ru6 117.33(7) . . ?
C26 P2 Ru6 115.49(7) . . ?
C20 P2 Ru6 114.76(8) . . ?
C1 Ru6 B2 96.58(10) . . ?
C1 Ru6 B5 81.11(10) . . ?
B2 Ru6 B5 46.32(9) . . ?
C1 Ru6 B7 140.89(10) . . ?
B2 Ru6 B7 46.51(9) . . ?
B5 Ru6 B7 79.40(9) . . ?
C1 Ru6 P1 93.37(7) . . ?
B2 Ru6 P1 157.33(6) . . ?
B5 Ru6 P1 115.99(7) . . ?
B7 Ru6 P1 125.66(7) . . ?
C1 Ru6 P2 89.65(7) . . ?
B2 Ru6 P2 99.61(7) . . ?
B5 Ru6 P2 142.43(6) . . ?
B7 Ru6 P2 85.62(7) . . ?
P1 Ru6 P2 100.77(3) . . ?
C1 Ru6 H65B 92.3(12) . . ?
B2 Ru6 H65B 71.9(12) . . ?
B5 Ru6 H65B 30.3(12) . . ?
B7 Ru6 H65B 87.6(12) . . ?
P1 Ru6 H65B 87.5(12) . . ?
P2 Ru6 H65B 171.4(12) . . ?
C1 Ru6 H76B 173.2(9) . . ?
B2 Ru6 H76B 76.7(9) . . ?
B5 Ru6 H76B 93.4(9) . . ?
B7 Ru6 H76B 33.0(9) . . ?
P1 Ru6 H76B 92.6(9) . . ?
P2 Ru6 H76B 92.3(9) . . ?
H65B Ru6 H76B 84.8(15) . . ?
C39A P3A C51A 100.8(4) . . ?
C39A P3A C45A 98.9(3) . . ?
C51A P3A C45A 105.4(4) . . ?
C39A P3A Ru16 113.4(4) . . ?
C51A P3A Ru16 119.6(3) . . ?
C45A P3A Ru16 115.8(3) . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A P3A 116.1(3) . . ?
C44A C39A P3A 123.9(3) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
C46A C45A C50A 120.0 . . ?
C46A C45A P3A 125.0(3) . . ?
C50A C45A P3A 115.0(3) . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C45A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C45A C50A H50A 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P3A 119.4(3) . . ?
C56A C51A P3A 120.6(3) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C51B P3B C45B 107.8(5) . . ?
C51B P3B C39B 96.1(4) . . ?
C45B P3B C39B 101.4(4) . . ?
C51B P3B Ru16 129.0(4) . . ?
C45B P3B Ru16 104.3(4) . . ?
C39B P3B Ru16 115.2(4) . . ?
C40B C39B C44B 120.0 . . ?
C40B C39B P3B 116.5(3) . . ?
C44B C39B P3B 123.5(3) . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B C39B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C39B C44B H44B 120.0 . . ?
C46B C45B C50B 120.0 . . ?
C46B C45B P3B 118.6(3) . . ?
C50B C45B P3B 121.4(3) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C45B C50B H50B 120.0 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B P3B 115.1(3) . . ?
C56B C51B P3B 124.9(3) . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C70A C69A C74A 120.0 . . ?
C70A C69A P4 121.0(2) . . ?
C74A C69A P4 119.0(2) . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C74A C69A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C69A C74A H74A 120.0 . . ?
C70B C69B C74B 120.0 . . ?
C70B C69B P4 117.7(2) . . ?
C74B C69B P4 122.3(2) . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C72B C73B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C73B C74B C69B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C69B C74B H74B 120.0 . . ?
B20A B11A B15A 72.0(4) . . ?
B20A B11A B12A 119.6(6) . . ?
B15A B11A B12A 62.0(5) . . ?
B20A B11A B13A 107.5(5) . . ?
B15A B11A B13A 109.7(5) . . ?
B12A B11A B13A 59.7(3) . . ?
B20A B11A B14A 60.1(3) . . ?
B15A B11A B14A 120.8(5) . . ?
B12A B11A B14A 114.5(5) . . ?
B13A B11A B14A 60.1(3) . . ?
B20A B11A H11X 116(3) . . ?
B15A B11A H11X 116(3) . . ?
B12A B11A H11X 118(3) . . ?
B13A B11A H11X 124(3) . . ?
B14A B11A H11X 115(3) . . ?
B13A B12A B11A 60.2(4) . . ?
B13A B12A B17A 57.2(4) . . ?
B11A B12A B17A 105.4(5) . . ?
B13A B12A B15A 107.1(5) . . ?
B11A B12A B15A 58.1(4) . . ?
B17A B12A B15A 108.6(6) . . ?
B13A B12A Ru16 121.0(5) . . ?
B11A B12A Ru16 122.3(6) . . ?
B17A B12A Ru16 68.1(4) . . ?
B15A B12A Ru16 69.8(4) . . ?
B13A B12A H12X 105(4) . . ?
B11A B12A H12X 113(5) . . ?
B17A B12A H12X 119(4) . . ?
B15A B12A H12X 132(4) . . ?
Ru16 B12A H12X 120(5) . . ?
B17A B13A B18A 71.3(4) . . ?
B17A B13A B12A 62.4(4) . . ?
B18A B13A B12A 120.6(6) . . ?
B17A B13A B11A 109.5(4) . . ?
B18A B13A B11A 107.8(4) . . ?
B12A B13A B11A 60.1(3) . . ?
B17A B13A B14A 119.2(5) . . ?
B18A B13A B14A 59.6(3) . . ?
B12A B13A B14A 115.1(5) . . ?
B11A B13A B14A 60.3(3) . . ?
B17A B13A H13X 113(4) . . ?
B18A B13A H13X 113(3) . . ?
B12A B13A H13X 117(4) . . ?
B11A B13A H13X 128(3) . . ?
B14A B13A H13X 118(4) . . ?
B19A B14A B18A 61.6(3) . . ?
B19A B14A B20A 61.7(3) . . ?
B18A B14A B20A 107.2(4) . . ?
B19A B14A B13A 110.2(4) . . ?
B18A B14A B13A 59.1(3) . . ?
B20A B14A B13A 105.5(4) . . ?
B19A B14A B11A 110.1(4) . . ?
B18A B14A B11A 106.9(4) . . ?
B20A B14A B11A 58.1(3) . . ?
B13A B14A B11A 59.6(3) . . ?
B19A B14A H14X 118(3) . . ?
B18A B14A H14X 125(3) . . ?
B20A B14A H14X 120(3) . . ?
B13A B14A H14X 125(3) . . ?
B11A B14A H14X 121(3) . . ?
B11A B15A B12A 59.9(4) . . ?
B11A B15A B20A 53.6(3) . . ?
B12A B15A B20A 103.5(4) . . ?
B11A B15A Ru16 119.8(4) . . ?
B12A B15A Ru16 65.3(4) . . ?
B20A B15A Ru16 124.1(3) . . ?
B11A B15A H15X 118(4) . . ?
B12A B15A H15X 140(3) . . ?
B20A B15A H15X 103(4) . . ?
Ru16 B15A H15X 120(4) . . ?
B11A B15A H56X 142(3) . . ?
B12A B15A H56X 108.2(18) . . ?
B20A B15A H56X 102(2) . . ?
Ru16 B15A H56X 45.0(16) . . ?
H15X B15A H56X 95(5) . . ?
B13A B17A B12A 60.4(4) . . ?
B13A B17A B18A 55.3(3) . . ?
B12A B17A B18A 106.2(4) . . ?
B13A B17A Ru16 122.6(4) . . ?
B12A B17A Ru16 66.7(4) . . ?
B18A B17A Ru16 127.8(4) . . ?
B13A B17A H17X 117(5) . . ?
B12A B17A H17X 124(6) . . ?
B18A B17A H17X 115(5) . . ?
Ru16 B17A H17X 110(5) . . ?
B13A B17A H76X 132(3) . . ?
B12A B17A H76X 102.9(19) . . ?
B18A B17A H76X 95(2) . . ?
Ru16 B17A H76X 43.9(13) . . ?
H17X B17A H76X 110(6) . . ?
B13A B18A B14A 61.3(3) . . ?
B13A B18A B19A 108.8(4) . . ?
B14A B18A B19A 57.8(3) . . ?
B13A B18A B17A 53.4(3) . . ?
B14A B18A B17A 105.9(4) . . ?
B19A B18A B17A 115.9(4) . . ?
B13A B18A H18X 124(3) . . ?
B14A B18A H18X 127(3) . . ?
B19A B18A H18X 121(3) . . ?
B17A B18A H18X 116(3) . . ?
B13A B18A H89X 124(3) . . ?
B14A B18A H89X 100(2) . . ?
B19A B18A H89X 46(2) . . ?
B17A B18A H89X 90(3) . . ?
H18X B18A H89X 110(4) . . ?
B14A B19A B18A 60.6(3) . . ?
B14A B19A B20A 60.7(3) . . ?
B18A B19A B20A 105.6(4) . . ?
B14A B19A H19X 132(3) . . ?
B18A B19A H19X 123(3) . . ?
B20A B19A H19X 129(3) . . ?
B14A B19A H89X 101(2) . . ?
B18A B19A H89X 43.6(18) . . ?
B20A B19A H89X 117(3) . . ?
H19X B19A H89X 109(4) . . ?
B14A B19A H90X 101(2) . . ?
B18A B19A H90X 119(3) . . ?
B20A B19A H90X 43(2) . . ?
H19X B19A H90X 112(4) . . ?
H89X B19A H90X 97(4) . . ?
B11A B20A B14A 61.8(3) . . ?
B11A B20A B19A 109.7(4) . . ?
B14A B20A B19A 57.6(3) . . ?
B11A B20A B15A 54.4(3) . . ?
B14A B20A B15A 107.7(4) . . ?
B19A B20A B15A 118.0(4) . . ?
B11A B20A H20X 127(3) . . ?
B14A B20A H20X 130(3) . . ?
B19A B20A H20X 119(3) . . ?
B15A B20A H20X 114(3) . . ?
B11A B20A H90X 127(3) . . ?
B14A B20A H90X 102.4(19) . . ?
B19A B20A H90X 47.4(17) . . ?
B15A B20A H90X 92(2) . . ?
H20X B20A H90X 103(4) . . ?
B20B B11B B15B 71.6(4) . . ?
B20B B11B B12B 118.9(6) . . ?
B15B B11B B12B 61.6(5) . . ?
B20B B11B B14B 60.7(3) . . ?
B15B B11B B14B 121.0(5) . . ?
B12B B11B B14B 114.2(5) . . ?
B20B B11B B13B 107.7(5) . . ?
B15B B11B B13B 109.7(5) . . ?
B12B B11B B13B 59.8(4) . . ?
B14B B11B B13B 59.9(3) . . ?
B20B B11B H11Y 114(4) . . ?
B15B B11B H11Y 111(4) . . ?
B12B B11B H11Y 118(4) . . ?
B14B B11B H11Y 119(4) . . ?
B13B B11B H11Y 129(4) . . ?
B11B B12B B13B 60.5(4) . . ?
B11B B12B B17B 106.3(6) . . ?
B13B B12B B17B 57.6(5) . . ?
B11B B12B B15B 58.7(5) . . ?
B13B B12B B15B 108.0(6) . . ?
B17B B12B B15B 109.5(7) . . ?
B11B B12B Ru16 115.7(6) . . ?
B13B B12B Ru16 116.6(6) . . ?
B17B B12B Ru16 66.3(4) . . ?
B15B B12B Ru16 64.7(4) . . ?
B11B B12B H12Y 116(6) . . ?
B13B B12B H12Y 123(5) . . ?
B17B B12B H12Y 130(5) . . ?
B15B B12B H12Y 115(4) . . ?
Ru16 B12B H12Y 114(5) . . ?
B17B B13B B18B 71.0(4) . . ?
B17B B13B B12B 62.0(5) . . ?
B18B B13B B12B 119.6(6) . . ?
B17B B13B B14B 119.5(5) . . ?
B18B B13B B14B 60.3(3) . . ?
B12B B13B B14B 114.2(5) . . ?
B17B B13B B11B 109.2(5) . . ?
B18B B13B B11B 107.8(4) . . ?
B12B B13B B11B 59.7(4) . . ?
B14B B13B B11B 59.9(3) . . ?
B17B B13B H13Y 112(5) . . ?
B18B B13B H13Y 113(4) . . ?
B12B B13B H13Y 118(4) . . ?
B14B B13B H13Y 119(5) . . ?
B11B B13B H13Y 129(4) . . ?
B19B B14B B18B 62.0(3) . . ?
B19B B14B B20B 61.7(3) . . ?
B18B B14B B20B 106.8(4) . . ?
B19B B14B B13B 110.4(5) . . ?
B18B B14B B13B 58.2(3) . . ?
B20B B14B B13B 105.8(4) . . ?
B19B B14B B11B 110.3(4) . . ?
B18B B14B B11B 106.3(4) . . ?
B20B B14B B11B 58.1(3) . . ?
B13B B14B B11B 60.1(3) . . ?
B19B B14B H14Y 121(3) . . ?
B18B B14B H14Y 128(3) . . ?
B20B B14B H14Y 119(3) . . ?
B13B B14B H14Y 123(4) . . ?
B11B B14B H14Y 117(3) . . ?
B11B B15B B12B 59.7(4) . . ?
B11B B15B B20B 53.6(4) . . ?
B12B B15B B20B 103.2(5) . . ?
B11B B15B Ru16 118.8(5) . . ?
B12B B15B Ru16 67.3(4) . . ?
B20B B15B Ru16 118.3(4) . . ?
B11B B15B H15Y 108(5) . . ?
B12B B15B H15Y 115(4) . . ?
B20B B15B H15Y 118(4) . . ?
Ru16 B15B H15Y 121(5) . . ?
B11B B15B H56Y 125(3) . . ?
B12B B15B H56Y 112(2) . . ?
B20B B15B H56Y 81(3) . . ?
Ru16 B15B H56Y 53.5(15) . . ?
H15Y B15B H56Y 121(5) . . ?
B13B B17B B12B 60.4(4) . . ?
B13B B17B B18B 54.6(3) . . ?
B12B B17B B18B 105.2(5) . . ?
B13B B17B Ru16 118.8(4) . . ?
B12B B17B Ru16 66.3(4) . . ?
B18B B17B Ru16 120.0(4) . . ?
B13B B17B H17Y 115(5) . . ?
B12B B17B H17Y 129(6) . . ?
B18B B17B H17Y 110(6) . . ?
Ru16 B17B H17Y 120(5) . . ?
B13B B17B H76Y 124(3) . . ?
B12B B17B H76Y 106(2) . . ?
B18B B17B H76Y 85(2) . . ?
Ru16 B17B H76Y 48.2(13) . . ?
H17Y B17B H76Y 113(7) . . ?
B13B B18B B14B 61.5(3) . . ?
B13B B18B B19B 109.2(4) . . ?
B14B B18B B19B 57.3(3) . . ?
B13B B18B B17B 54.4(3) . . ?
B14B B18B B17B 106.9(4) . . ?
B19B B18B B17B 116.8(4) . . ?
B13B B18B H18Y 128(3) . . ?
B14B B18B H18Y 124(3) . . ?
B19B B18B H18Y 114(3) . . ?
B17B B18B H18Y 122(3) . . ?
B13B B18B H89Y 126(3) . . ?
B14B B18B H89Y 100(2) . . ?
B19B B18B H89Y 46(2) . . ?
B17B B18B H89Y 92(3) . . ?
H18Y B18B H89Y 104(4) . . ?
B14B B19B B20B 61.2(3) . . ?
B14B B19B B18B 60.6(3) . . ?
B20B B19B B18B 105.4(4) . . ?
B14B B19B H19Y 134(4) . . ?
B20B B19B H19Y 128(3) . . ?
B18B B19B H19Y 126(3) . . ?
B14B B19B H89Y 101(2) . . ?
B20B B19B H89Y 118(3) . . ?
B18B B19B H89Y 43.2(18) . . ?
H19Y B19B H89Y 108(4) . . ?
B14B B19B H90Y 100(2) . . ?
B20B B19B H90Y 43(2) . . ?
B18B B19B H90Y 115(3) . . ?
H19Y B19B H90Y 112(4) . . ?
H89Y B19B H90Y 95(4) . . ?
B11B B20B B14B 61.2(3) . . ?
B11B B20B B19B 109.1(4) . . ?
B14B B20B B19B 57.2(3) . . ?
B11B B20B B15B 54.8(3) . . ?
B14B B20B B15B 107.5(4) . . ?
B19B B20B B15B 118.4(4) . . ?
B11B B20B H20Y 124(3) . . ?
B14B B20B H20Y 120(4) . . ?
B19B B20B H20Y 115(3) . . ?
B15B B20B H20Y 122(3) . . ?
B11B B20B H90Y 124(3) . . ?
B14B B20B H90Y 101(2) . . ?
B19B B20B H90Y 47.5(17) . . ?
B15B B20B H90Y 89(3) . . ?
H20Y B20B H90Y 111(5) . . ?
O2 C38 Ru16 175.5(2) . . ?
C62 C57 C58 119.3(2) . . ?
C62 C57 P4 117.53(17) . . ?
C58 C57 P4 123.06(19) . . ?
C59 C58 C57 119.3(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.8(2) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.9(2) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 119.7(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C57 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
C64 C63 C68 118.2(2) . . ?
C64 C63 P4 119.3(2) . . ?
C68 C63 P4 122.50(18) . . ?
C65 C64 C63 120.9(3) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C66 C65 C64 120.6(2) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 119.3(3) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 120.8(2) . . ?
C67 C68 H68 119.6 . . ?
C63 C68 H68 119.6 . . ?
C69B P4 C57 102.63(16) . . ?
C69B P4 C63 101.56(14) . . ?
C57 P4 C63 100.27(11) . . ?
C57 P4 C69A 106.18(17) . . ?
C63 P4 C69A 104.41(15) . . ?
C69B P4 Ru16 119.33(14) . . ?
C57 P4 Ru16 114.20(8) . . ?
C63 P4 Ru16 116.18(8) . . ?
C69A P4 Ru16 114.10(15) . . ?
C38 Ru16 B15B 142.8(2) . . ?
C38 Ru16 B12B 96.9(3) . . ?
B15B Ru16 B12B 48.0(3) . . ?
C38 Ru16 B17B 77.8(2) . . ?
B15B Ru16 B17B 83.2(3) . . ?
B12B Ru16 B17B 47.4(3) . . ?
C38 Ru16 B12A 97.3(2) . . ?
C38 Ru16 P3B 90.48(17) . . ?
B15B Ru16 P3B 126.6(3) . . ?
B12B Ru16 P3B 157.4(3) . . ?
B17B Ru16 P3B 114.5(3) . . ?
C38 Ru16 B17A 84.49(18) . . ?
B12A Ru16 B17A 45.2(3) . . ?
C38 Ru16 P3A 96.54(16) . . ?
B12A Ru16 P3A 153.6(3) . . ?
B17A Ru16 P3A 114.5(2) . . ?
C38 Ru16 P4 90.19(8) . . ?
B15B Ru16 P4 86.80(19) . . ?
B12B Ru16 P4 102.2(3) . . ?
B17B Ru16 P4 144.10(18) . . ?
B12A Ru16 P4 99.7(2) . . ?
P3B Ru16 P4 99.16(18) . . ?
B17A Ru16 P4 142.95(15) . . ?
P3A Ru16 P4 102.55(16) . . ?
C38 Ru16 B15A 139.82(19) . . ?
B12A Ru16 B15A 44.9(3) . . ?
B17A Ru16 B15A 76.0(2) . . ?
P3A Ru16 B15A 123.4(2) . . ?
P4 Ru16 B15A 85.15(16) . . ?
C38 Ru16 H56X 169.5(13) . . ?
B12A Ru16 H56X 73.9(13) . . ?
B17A Ru16 H56X 93.0(18) . . ?
P3A Ru16 H56X 93.8(12) . . ?
P4 Ru16 H56X 85.7(19) . . ?
B15A Ru16 H56X 30.2(11) . . ?
C38 Ru16 H76X 97(2) . . ?
B12A Ru16 H76X 75.0(14) . . ?
B17A Ru16 H76X 34.7(11) . . ?
P3A Ru16 H76X 81.0(12) . . ?
P4 Ru16 H76X 171(2) . . ?
B15A Ru16 H76X 86(2) . . ?
H56X Ru16 H76X 86(3) . . ?
C38 Ru16 H56Y 173(2) . . ?
B15B Ru16 H56Y 34.8(11) . . ?
B12B Ru16 H56Y 78.5(14) . . ?
B17B Ru16 H56Y 95(2) . . ?
P3B Ru16 H56Y 92.0(12) . . ?
P4 Ru16 H56Y 96(2) . . ?
C38 Ru16 H76Y 90(3) . . ?
B15B Ru16 H76Y 94(3) . . ?
B12B Ru16 H76Y 79.6(16) . . ?
B17B Ru16 H76Y 37.5(11) . . ?
P3B Ru16 H76Y 79.1(14) . . ?
P4 Ru16 H76Y 178.2(15) . . ?
H56Y Ru16 H76Y 84(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.391(3) . ?
C2 C7 1.397(3) . ?
C2 P1 1.839(2) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C14 C15 1.396(3) . ?
C14 C19 1.406(3) . ?
C14 P1 1.828(2) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C8 C13 1.395(3) . ?
C8 C9 1.407(3) . ?
C8 P1 1.848(2) . ?
C13 C12 1.397(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.385(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.399(3) . ?
C11 H11 0.9500 . ?
C10 C9 1.383(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.406(3) . ?
C20 P2 1.836(2) . ?
C21 C22 1.399(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.400(3) . ?
C26 C31 1.403(3) . ?
C26 P2 1.835(2) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.396(3) . ?
C32 C33 1.400(3) . ?
C32 P2 1.826(2) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C1 O1 1.146(3) . ?
C1 Ru6 1.873(3) . ?
B1 B5 1.735(4) . ?
B1 B10 1.750(4) . ?
B1 B2 1.768(4) . ?
B1 B3 1.787(4) . ?
B1 B4 1.789(4) . ?
B1 H1B 1.07(3) . ?
B2 B3 1.777(4) . ?
B2 B5 1.810(4) . ?
B2 B7 1.826(4) . ?
B2 Ru6 2.298(3) . ?
B2 H2B 1.05(3) . ?
B3 B8 1.745(4) . ?
B3 B7 1.753(4) . ?
B3 B4 1.794(4) . ?
B3 H3B 1.11(3) . ?
B4 B9 1.721(4) . ?
B4 B8 1.782(4) . ?
B4 B10 1.789(4) . ?
B4 H4B 1.09(3) . ?
B5 B10 2.003(4) . ?
B5 Ru6 2.305(3) . ?
B5 H5B 1.11(3) . ?
B5 H65B 1.22(3) . ?
B7 B8 2.031(4) . ?
B7 Ru6 2.325(3) . ?
B7 H7B 1.05(3) . ?
B7 H76B 1.28(3) . ?
B8 B9 1.782(4) . ?
B8 H8B 1.06(3) . ?
B8 H89B 1.23(3) . ?
B9 B10 1.792(4) . ?
B9 H9B 1.06(3) . ?
B9 H89B 1.27(3) . ?
B9 H90B 1.28(3) . ?
B10 H10B 1.06(3) . ?
B10 H90B 1.20(3) . ?
P1 Ru6 2.3731(8) . ?
P2 Ru6 2.3806(8) . ?
Ru6 H65B 1.61(3) . ?
Ru6 H76B 1.76(3) . ?
P3A C39A 1.849(7) . ?
P3A C51A 1.852(7) . ?
P3A C45A 1.858(6) . ?
P3A Ru16 2.382(8) . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
P3B C51B 1.849(8) . ?
P3B C45B 1.851(7) . ?
P3B C39B 1.866(8) . ?
P3B Ru16 2.353(9) . ?
C39B C40B 1.3900 . ?
C39B C44B 1.3900 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B C50B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C69A C70A 1.3900 . ?
C69A C74A 1.3900 . ?
C69A P4 1.855(3) . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A H74A 0.9500 . ?
C69B C70B 1.3900 . ?
C69B C74B 1.3900 . ?
C69B P4 1.831(3) . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9500 . ?
C74B H74B 0.9500 . ?
B11A B20A 1.732(8) . ?
B11A B15A 1.749(9) . ?
B11A B12A 1.782(9) . ?
B11A B13A 1.783(8) . ?
B11A B14A 1.797(8) . ?
B11A H11X 1.10(4) . ?
B12A B13A 1.773(9) . ?
B12A B17A 1.808(11) . ?
B12A B15A 1.818(13) . ?
B12A Ru16 2.341(10) . ?
B12A H12X 1.09(3) . ?
B13A B17A 1.715(9) . ?
B13A B18A 1.755(9) . ?
B13A B14A 1.793(7) . ?
B13A H13X 1.12(3) . ?
B14A B19A 1.712(8) . ?
B14A B18A 1.763(8) . ?
B14A B20A 1.768(7) . ?
B14A H14X 1.09(4) . ?
B15A B20A 2.045(8) . ?
B15A Ru16 2.419(7) . ?
B15A H15X 1.10(3) . ?
B15A H56X 1.26(3) . ?
B17A B18A 2.022(8) . ?
B17A Ru16 2.365(7) . ?
B17A H17X 1.08(3) . ?
B17A H76X 1.37(3) . ?
B18A B19A 1.781(7) . ?
B18A H18X 1.14(4) . ?
B18A H89X 1.23(4) . ?
B19A B20A 1.786(7) . ?
B19A H19X 1.07(4) . ?
B19A H89X 1.28(5) . ?
B19A H90X 1.32(4) . ?
B20A H20X 1.11(4) . ?
B20A H90X 1.22(5) . ?
B11B B20B 1.734(9) . ?
B11B B15B 1.759(10) . ?
B11B B12B 1.778(9) . ?
B11B B14B 1.790(8) . ?
B11B B13B 1.793(8) . ?
B11B H11Y 1.10(4) . ?
B12B B13B 1.779(9) . ?
B12B B17B 1.808(13) . ?
B12B B15B 1.811(14) . ?
B12B Ru16 2.248(11) . ?
B12B H12Y 1.09(3) . ?
B13B B17B 1.728(10) . ?
B13B B18B 1.731(9) . ?
B13B B14B 1.789(7) . ?
B13B H13Y 1.12(3) . ?
B14B B19B 1.708(8) . ?
B14B B18B 1.769(8) . ?
B14B B20B 1.781(7) . ?
B14B H14Y 1.09(4) . ?
B15B B20B 2.044(8) . ?
B15B Ru16 2.203(8) . ?
B15B H15Y 1.10(3) . ?
B15B H56Y 1.26(3) . ?
B17B B18B 2.009(8) . ?
B17B Ru16 2.250(7) . ?
B17B H17Y 1.08(3) . ?
B17B H76Y 1.37(3) . ?
B18B B19B 1.792(7) . ?
B18B H18Y 1.13(4) . ?
B18B H89Y 1.23(4) . ?
B19B B20B 1.789(8) . ?
B19B H19Y 1.07(4) . ?
B19B H89Y 1.28(5) . ?
B19B H90Y 1.32(4) . ?
B20B H20Y 1.11(4) . ?
B20B H90Y 1.22(5) . ?
C38 O2 1.144(3) . ?
C38 Ru16 1.869(3) . ?
C57 C62 1.388(3) . ?
C57 C58 1.401(3) . ?
C57 P4 1.831(2) . ?
C58 C59 1.394(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.396(3) . ?
C63 C68 1.399(3) . ?
C63 P4 1.838(3) . ?
C64 C65 1.390(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.390(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.396(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
P4 Ru16 2.3871(8) . ?
Ru16 H56X 1.77(3) . ?
Ru16 H76X 1.67(3) . ?
Ru16 H56Y 1.77(3) . ?
Ru16 H76Y 1.68(3) . ?
