#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316221.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_4316221
loop_
_publ_author_name
'Araminta E. W. Ledger'
'Aitor Moreno'
'Charles E. Ellul'
'Mary F. Mahon'
'Paul S. Pregosin'
'Michael K. Whittlesey'
'Jonathan M. J. Williams'
_publ_section_title
;
 Pincer Phosphine Complexes of Ruthenium: Formation of Ru(P-O-P)(PPh3)HCl
 (P-O-P = xantphos, DPEphos, (Ph2PCH2CH2)2O) and Ru(dppf)(PPh3)HCl and
 Characterization of Cationic Dioxygen, Dihydrogen, Dinitrogen, and Arene
 Coordinated Phosphine Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7244
_journal_page_last               7256
_journal_paper_doi               10.1021/ic100438d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C86 H56 B F24 O3 P3 Ru'
_chemical_formula_weight         1798.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.010(2)
_cell_angle_beta                 91.365(1)
_cell_angle_gamma                90.110(1)
_cell_formula_units_Z            2
_cell_length_a                   12.9450(3)
_cell_length_b                   15.8550(4)
_cell_length_c                   19.7860(5)
_cell_measurement_reflns_used    26786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3984.97(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22391
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         15058
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+10.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                11363
_reflns_number_total             15058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100438d_si_001_6.cif
_cod_data_source_block           k09mkw16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316221
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.71745(3) 0.14321(2) 0.664510(19) 0.02378(12) Uani 1 1 d D . .
P1 P 0.65306(9) 0.26605(8) 0.62832(6) 0.0249(3) Uani 1 1 d . . .
P2 P 0.67597(9) 0.11773(8) 0.77279(6) 0.0286(3) Uani 1 1 d . . .
P3 P 0.89170(9) 0.16762(8) 0.67613(7) 0.0301(3) Uani 1 1 d . . .
F1 F 0.8857(9) 0.7743(5) 0.6349(5) 0.111(5) Uani 0.55 1 d PD A 1
F2 F 0.9230(5) 0.6415(6) 0.5963(3) 0.0491(18) Uani 0.55 1 d PD A 1
F3 F 0.7803(4) 0.6770(7) 0.6466(4) 0.065(3) Uani 0.55 1 d PD A 1
F4 F 0.7818(5) 0.7454(7) 0.9041(4) 0.068(2) Uani 0.55 1 d PDU B 1
F5 F 0.9150(4) 0.7152(5) 0.9582(2) 0.0441(15) Uani 0.55 1 d PDU B 1
F6 F 0.8235(8) 0.6189(6) 0.8998(5) 0.128(4) Uani 0.55 1 d PDU B 1
F7 F 1.3008(9) 0.8728(4) 0.6155(3) 0.126(6) Uani 0.60 1 d PD C 1
F8 F 1.2467(7) 0.9947(5) 0.6672(5) 0.076(3) Uani 0.60 1 d PD C 1
F9 F 1.4084(5) 0.9653(5) 0.6690(4) 0.056(2) Uani 0.60 1 d PD C 1
F10 F 1.3534(10) 1.0508(4) 0.9262(3) 0.114(4) Uani 0.60 1 d PD D 1
F11 F 1.2394(5) 0.9817(6) 0.9650(4) 0.087(3) Uani 0.60 1 d PD D 1
F12 F 1.3907(6) 0.9394(4) 0.9666(3) 0.0645(19) Uani 0.60 1 d PD D 1
F13 F 1.5949(2) 0.5763(3) 0.6702(2) 0.0639(11) Uani 1 1 d . . .
F14 F 1.5399(3) 0.6801(2) 0.6269(2) 0.0651(11) Uani 1 1 d . . .
F15 F 1.5531(3) 0.5572(3) 0.5640(2) 0.0794(14) Uani 1 1 d . . .
F16 F 1.2659(3) 0.3611(3) 0.5392(2) 0.0776(13) Uani 1 1 d . . .
F17 F 1.1214(3) 0.4141(2) 0.57400(19) 0.0577(9) Uani 1 1 d . . .
F18 F 1.2118(3) 0.3481(2) 0.6383(2) 0.0713(12) Uani 1 1 d . . .
F19 F 1.4944(3) 0.7342(2) 0.9898(2) 0.0706(12) Uani 1 1 d . . .
F20 F 1.5732(3) 0.6188(3) 0.94520(18) 0.0674(12) Uani 1 1 d . . .
F21 F 1.4943(3) 0.6257(3) 1.03865(17) 0.0625(10) Uani 1 1 d . . .
F22 F 1.2546(3) 0.3858(3) 0.9572(3) 0.0866(15) Uani 1 1 d . . .
F23 F 1.1823(4) 0.3761(3) 0.8587(3) 0.0829(13) Uani 1 1 d . . .
F24 F 1.1100(3) 0.4478(3) 0.9460(2) 0.0740(12) Uani 1 1 d . . .
F1A F 0.8370(9) 0.7711(6) 0.6474(7) 0.076(4) Uiso 0.45 1 d PD A 2
F2A F 0.9350(8) 0.6797(6) 0.5950(6) 0.057(4) Uiso 0.45 1 d PD A 2
F3A F 0.7977(8) 0.6405(6) 0.6393(7) 0.061(4) Uiso 0.45 1 d PD A 2
F4A F 0.8776(11) 0.7840(8) 0.9352(9) 0.146(6) Uiso 0.45 1 d PD B 2
F5A F 0.8986(13) 0.6455(9) 0.9352(9) 0.158(7) Uiso 0.45 1 d PD B 2
F6A F 0.7691(7) 0.6948(7) 0.8929(5) 0.062(3) Uiso 0.45 1 d PD B 2
F7A F 1.2676(13) 0.8824(12) 0.6154(11) 0.148(9) Uiso 0.40 1 d PD C 2
F8A F 1.2751(10) 1.0093(7) 0.6733(9) 0.064(5) Uiso 0.40 1 d PD C 2
F9A F 1.4104(9) 0.9383(11) 0.6534(10) 0.105(8) Uiso 0.40 1 d PD C 2
F10A F 1.4103(9) 1.0182(9) 0.9291(8) 0.094(5) Uiso 0.40 1 d PD D 2
F11A F 1.2524(10) 1.0307(10) 0.9410(8) 0.110(5) Uiso 0.40 1 d PD D 2
F12A F 1.3285(11) 0.9356(9) 0.9780(7) 0.094(5) Uiso 0.40 1 d PD D 2
O1 O 0.5422(2) 0.1189(2) 0.65423(16) 0.0268(7) Uani 1 1 d . . .
O2 O 0.7381(3) 0.0215(2) 0.61308(17) 0.0324(8) Uani 1 1 d . . .
O3 O 0.7116(3) 0.0783(2) 0.56700(16) 0.0311(8) Uani 1 1 d . . .
C1 C 0.5406(3) 0.1519(3) 0.7762(2) 0.0272(10) Uani 1 1 d . . .
C2 C 0.4888(4) 0.1772(3) 0.8378(3) 0.0328(11) Uani 1 1 d . . .
H2 H 0.5236 0.1764 0.8805 0.039 Uiso 1 1 calc R . .
C3 C 0.3862(4) 0.2038(4) 0.8369(3) 0.0381(13) Uani 1 1 d . . .
H3 H 0.3517 0.2231 0.8788 0.046 Uiso 1 1 calc R . .
C4 C 0.3354(4) 0.2016(3) 0.7745(3) 0.0351(12) Uani 1 1 d . . .
H4 H 0.2655 0.2197 0.7738 0.042 Uiso 1 1 calc R . .
C5 C 0.3842(4) 0.1737(3) 0.7131(3) 0.0314(11) Uani 1 1 d . . .
H5 H 0.3482 0.1715 0.6704 0.038 Uiso 1 1 calc R . .
C6 C 0.4862(3) 0.1490(3) 0.7147(2) 0.0260(10) Uani 1 1 d . . .
C7 C 0.5033(3) 0.1423(3) 0.5926(2) 0.0246(10) Uani 1 1 d . . .
C8 C 0.4333(4) 0.0902(3) 0.5512(2) 0.0298(11) Uani 1 1 d . . .
H8 H 0.4089 0.0387 0.5633 0.036 Uiso 1 1 calc R . .
C9 C 0.3994(4) 0.1151(4) 0.4909(3) 0.0365(12) Uani 1 1 d . . .
H9 H 0.3519 0.0795 0.4607 0.044 Uiso 1 1 calc R . .
C10 C 0.4339(4) 0.1912(4) 0.4742(3) 0.0396(13) Uani 1 1 d . . .
H10 H 0.4069 0.2093 0.4343 0.047 Uiso 1 1 calc R . .
C11 C 0.5080(4) 0.2409(3) 0.5159(3) 0.0352(12) Uani 1 1 d . . .
H11 H 0.5341 0.2916 0.5033 0.042 Uiso 1 1 calc R . .
C12 C 0.5437(3) 0.2164(3) 0.5757(2) 0.0264(10) Uani 1 1 d . . .
C13 C 0.6635(4) 0.0084(4) 0.7874(3) 0.0354(12) Uani 1 1 d . . .
C14 C 0.6481(5) -0.0072(4) 0.8536(3) 0.0521(15) Uani 1 1 d . . .
H14 H 0.6526 0.0389 0.8920 0.062 Uiso 1 1 calc R . .
C15 C 0.6262(6) -0.0894(5) 0.8634(4) 0.0640(19) Uani 1 1 d . . .
H15 H 0.6159 -0.0995 0.9086 0.077 Uiso 1 1 calc R . .
C16 C 0.6195(5) -0.1567(4) 0.8079(4) 0.0587(17) Uani 1 1 d . . .
H16 H 0.6049 -0.2131 0.8149 0.070 Uiso 1 1 calc R . .
C17 C 0.6341(5) -0.1423(4) 0.7418(3) 0.0535(16) Uani 1 1 d . . .
H17 H 0.6294 -0.1888 0.7036 0.064 Uiso 1 1 calc R . .
C18 C 0.6554(4) -0.0602(4) 0.7316(3) 0.0420(13) Uani 1 1 d . . .
H18 H 0.6646 -0.0504 0.6862 0.050 Uiso 1 1 calc R . .
C19 C 0.7386(4) 0.1793(4) 0.8498(3) 0.0389(13) Uani 1 1 d . . .
C20 C 0.8202(5) 0.1445(5) 0.8827(3) 0.0535(16) Uani 1 1 d . . .
H20 H 0.8390 0.0860 0.8685 0.064 Uiso 1 1 calc R . .
C21 C 0.8741(5) 0.1977(6) 0.9372(4) 0.071(2) Uani 1 1 d . . .
H21 H 0.9285 0.1744 0.9609 0.085 Uiso 1 1 calc R . .
C22 C 0.8491(6) 0.2831(6) 0.9567(3) 0.071(2) Uani 1 1 d . . .
H22 H 0.8874 0.3187 0.9928 0.085 Uiso 1 1 calc R . .
C23 C 0.7688(5) 0.3171(5) 0.9240(3) 0.0552(17) Uani 1 1 d . . .
H23 H 0.7514 0.3760 0.9379 0.066 Uiso 1 1 calc R . .
C24 C 0.7132(4) 0.2657(4) 0.8708(3) 0.0433(14) Uani 1 1 d . . .
H24 H 0.6577 0.2894 0.8485 0.052 Uiso 1 1 calc R . .
C25 C 0.6013(3) 0.3498(3) 0.6936(2) 0.0269(10) Uani 1 1 d . . .
C26 C 0.4961(4) 0.3653(3) 0.6979(3) 0.0310(11) Uani 1 1 d . . .
H26 H 0.4496 0.3340 0.6644 0.037 Uiso 1 1 calc R . .
C27 C 0.4589(4) 0.4265(4) 0.7512(3) 0.0413(13) Uani 1 1 d . . .
H27 H 0.3866 0.4360 0.7547 0.050 Uiso 1 1 calc R . .
C28 C 0.5258(5) 0.4737(4) 0.7992(3) 0.0470(15) Uani 1 1 d . . .
H28 H 0.4998 0.5159 0.8353 0.056 Uiso 1 1 calc R . .
C29 C 0.6317(5) 0.4593(4) 0.7944(3) 0.0454(14) Uani 1 1 d . . .
H29 H 0.6783 0.4920 0.8271 0.054 Uiso 1 1 calc R . .
C30 C 0.6688(4) 0.3973(3) 0.7419(3) 0.0354(12) Uani 1 1 d . . .
H30 H 0.7410 0.3872 0.7389 0.042 Uiso 1 1 calc R . .
C31 C 0.7266(4) 0.3180(3) 0.5709(2) 0.0285(10) Uani 1 1 d . . .
C32 C 0.7395(4) 0.4064(3) 0.5805(3) 0.0367(12) Uani 1 1 d . . .
H32 H 0.7070 0.4428 0.6176 0.044 Uiso 1 1 calc R . .
C33 C 0.8006(5) 0.4419(4) 0.5353(3) 0.0439(14) Uani 1 1 d . . .
H33 H 0.8088 0.5024 0.5414 0.053 Uiso 1 1 calc R . .
C34 C 0.8482(4) 0.3896(4) 0.4829(3) 0.0433(14) Uani 1 1 d . . .
H34 H 0.8914 0.4140 0.4534 0.052 Uiso 1 1 calc R . .
C35 C 0.8346(4) 0.3010(4) 0.4718(3) 0.0410(13) Uani 1 1 d . . .
H35 H 0.8675 0.2651 0.4346 0.049 Uiso 1 1 calc R . .
C36 C 0.7728(4) 0.2651(3) 0.5154(3) 0.0348(12) Uani 1 1 d . . .
H36 H 0.7620 0.2047 0.5075 0.042 Uiso 1 1 calc R . .
C37 C 0.9549(4) 0.1011(4) 0.7304(3) 0.0379(12) Uani 1 1 d . . .
C38 C 1.0366(4) 0.1306(4) 0.7767(3) 0.0505(16) Uani 1 1 d . . .
H38 H 1.0596 0.1885 0.7823 0.061 Uiso 1 1 calc R . .
C39 C 1.0845(5) 0.0747(5) 0.8148(4) 0.065(2) Uani 1 1 d . . .
H39 H 1.1395 0.0947 0.8465 0.078 Uiso 1 1 calc R . .
C40 C 1.0512(5) -0.0092(5) 0.8059(4) 0.067(2) Uani 1 1 d . . .
H40 H 1.0838 -0.0472 0.8315 0.080 Uiso 1 1 calc R . .
C41 C 0.9711(5) -0.0389(4) 0.7603(4) 0.0553(17) Uani 1 1 d . . .
H41 H 0.9487 -0.0970 0.7548 0.066 Uiso 1 1 calc R . .
C42 C 0.9232(4) 0.0159(4) 0.7225(3) 0.0441(14) Uani 1 1 d . . .
H42 H 0.8683 -0.0050 0.6910 0.053 Uiso 1 1 calc R . .
C43 C 0.9705(4) 0.1468(3) 0.5992(3) 0.0341(12) Uani 1 1 d . . .
C44 C 1.0747(4) 0.1702(4) 0.6069(3) 0.0534(17) Uani 1 1 d . . .
H44 H 1.1021 0.1957 0.6510 0.064 Uiso 1 1 calc R . .
C45 C 1.1384(5) 0.1567(4) 0.5508(4) 0.0593(19) Uani 1 1 d . . .
H45 H 1.2091 0.1733 0.5567 0.071 Uiso 1 1 calc R . .
C46 C 1.1005(5) 0.1195(4) 0.4868(3) 0.0508(16) Uani 1 1 d . . .
H46 H 1.1447 0.1100 0.4485 0.061 Uiso 1 1 calc R . .
C47 C 0.9976(5) 0.0959(4) 0.4783(3) 0.0464(14) Uani 1 1 d . . .
H47 H 0.9708 0.0710 0.4338 0.056 Uiso 1 1 calc R . .
C48 C 0.9327(4) 0.1082(4) 0.5346(3) 0.0409(13) Uani 1 1 d . . .
H48 H 0.8625 0.0901 0.5286 0.049 Uiso 1 1 calc R . .
C49 C 0.9237(4) 0.2788(3) 0.7133(3) 0.0334(12) Uani 1 1 d . . .
C50 C 0.9208(4) 0.3102(4) 0.7843(3) 0.0392(13) Uani 1 1 d . . .
H50 H 0.9090 0.2716 0.8147 0.047 Uiso 1 1 calc R . .
C51 C 0.9349(4) 0.3973(4) 0.8107(3) 0.0481(16) Uani 1 1 d . . .
H51 H 0.9339 0.4179 0.8590 0.058 Uiso 1 1 calc R . .
C52 C 0.9506(4) 0.4546(4) 0.7665(3) 0.0481(15) Uani 1 1 d . . .
H52 H 0.9594 0.5141 0.7846 0.058 Uiso 1 1 calc R . .
C53 C 0.9533(4) 0.4249(4) 0.6969(3) 0.0435(14) Uani 1 1 d . . .
H53 H 0.9632 0.4641 0.6668 0.052 Uiso 1 1 calc R . .
C54 C 0.9416(4) 0.3376(3) 0.6699(3) 0.0376(12) Uani 1 1 d . . .
H54 H 0.9458 0.3176 0.6216 0.045 Uiso 1 1 calc R . .
C55 C 1.0935(3) 0.6799(3) 0.7812(2) 0.0267(10) Uani 1 1 d . . .
C56 C 1.0394(3) 0.6812(3) 0.7192(2) 0.0279(10) Uani 1 1 d . . .
H56 H 1.0765 0.6742 0.6777 0.033 Uiso 1 1 calc R . .
C57 C 0.9330(4) 0.6924(3) 0.7166(3) 0.0296(11) Uani 1 1 d . A .
C58 C 0.8759(4) 0.7016(4) 0.7760(3) 0.0373(12) Uani 1 1 d . . .
H58 H 0.8031 0.7087 0.7745 0.045 Uiso 1 1 calc R . .
C59 C 0.9283(4) 0.7002(4) 0.8374(3) 0.0421(13) Uani 1 1 d . B .
C60 C 1.0343(4) 0.6900(3) 0.8397(3) 0.0329(11) Uani 1 1 d . . .
H60 H 1.0679 0.6899 0.8830 0.039 Uiso 1 1 calc R . .
C61 C 0.8791(4) 0.6956(4) 0.6498(3) 0.0415(13) Uani 1 1 d D . .
C62 C 0.8667(5) 0.7028(6) 0.9008(4) 0.085(3) Uani 1 1 d D . .
C63 C 1.2581(3) 0.7760(3) 0.7915(2) 0.0261(10) Uani 1 1 d . . .
C64 C 1.2700(4) 0.8115(3) 0.7325(2) 0.0289(10) Uani 1 1 d . . .
H64 H 1.2566 0.7762 0.6886 0.035 Uiso 1 1 calc R . .
C65 C 1.3005(4) 0.8965(3) 0.7355(3) 0.0340(11) Uani 1 1 d . C .
C66 C 1.3214(4) 0.9497(3) 0.7984(3) 0.0390(12) Uani 1 1 d . . .
H66 H 1.3456 1.0069 0.8008 0.047 Uiso 1 1 calc R . .
C67 C 1.3062(4) 0.9176(3) 0.8576(3) 0.0325(11) Uani 1 1 d . D .
C68 C 1.2734(4) 0.8332(3) 0.8542(2) 0.0299(11) Uani 1 1 d . . .
H68 H 1.2609 0.8138 0.8958 0.036 Uiso 1 1 calc R . .
C69 C 1.3132(5) 0.9309(3) 0.6713(3) 0.0532(17) Uani 1 1 d D . .
C70 C 1.3245(5) 0.9741(4) 0.9271(3) 0.0489(15) Uani 1 1 d D . .
C71 C 1.2696(3) 0.6147(3) 0.7167(2) 0.0242(10) Uani 1 1 d . . .
C72 C 1.3701(3) 0.6307(3) 0.6966(2) 0.0273(10) Uani 1 1 d . . .
H72 H 1.4066 0.6799 0.7204 0.033 Uiso 1 1 calc R . .
C73 C 1.4175(4) 0.5762(3) 0.6425(3) 0.0296(11) Uani 1 1 d . . .
C74 C 1.3690(4) 0.5025(3) 0.6076(3) 0.0326(11) Uani 1 1 d . . .
H74 H 1.4015 0.4654 0.5709 0.039 Uiso 1 1 calc R . .
C75 C 1.2708(4) 0.4847(3) 0.6281(3) 0.0308(11) Uani 1 1 d . . .
C76 C 1.2226(3) 0.5391(3) 0.6815(2) 0.0272(10) Uani 1 1 d . . .
H76 H 1.1556 0.5245 0.6944 0.033 Uiso 1 1 calc R . .
C77 C 1.5255(4) 0.5968(3) 0.6255(3) 0.0358(12) Uani 1 1 d . . .
C78 C 1.2187(4) 0.4024(4) 0.5954(3) 0.0429(14) Uani 1 1 d . . .
C79 C 1.2629(3) 0.6316(3) 0.8485(2) 0.0272(10) Uani 1 1 d . . .
C80 C 1.2172(4) 0.5562(3) 0.8612(3) 0.0317(11) Uani 1 1 d . . .
H80 H 1.1563 0.5350 0.8358 0.038 Uiso 1 1 calc R . .
C81 C 1.2571(4) 0.5110(4) 0.9097(3) 0.0363(12) Uani 1 1 d . . .
C82 C 1.3445(4) 0.5414(4) 0.9489(3) 0.0348(12) Uani 1 1 d . . .
H82 H 1.3710 0.5119 0.9830 0.042 Uiso 1 1 calc R . .
C83 C 1.3924(4) 0.6152(3) 0.9374(2) 0.0321(11) Uani 1 1 d . . .
C84 C 1.3530(4) 0.6586(3) 0.8876(2) 0.0289(11) Uani 1 1 d . . .
H84 H 1.3884 0.7084 0.8799 0.035 Uiso 1 1 calc R . .
C86 C 1.2025(5) 0.4305(5) 0.9194(4) 0.0519(16) Uani 1 1 d . . .
C87 C 1.4868(4) 0.6488(4) 0.9777(3) 0.0433(14) Uani 1 1 d . . .
B1 B 1.2203(4) 0.6758(3) 0.7849(3) 0.0249(11) Uani 1 1 d . . .
H1 H 0.719(4) 0.225(2) 0.7259(19) 0.046(16) Uiso 1 1 d 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
O3 Ru1 O2 41.75(14) . . ?
O3 Ru1 P3 98.99(10) . . ?
O2 Ru1 P3 91.92(10) . . ?
O3 Ru1 O1 81.65(12) . . ?
O2 Ru1 O1 88.38(13) . . ?
P3 Ru1 O1 179.32(9) . . ?
O3 Ru1 P2 137.20(10) . . ?
O2 Ru1 P2 100.53(10) . . ?
P3 Ru1 P2 102.20(5) . . ?
O1 Ru1 P2 77.14(8) . . ?
O3 Ru1 P1 90.27(10) . . ?
O2 Ru1 P1 131.66(10) . . ?
P3 Ru1 P1 103.89(5) . . ?
O1 Ru1 P1 76.34(9) . . ?
P2 Ru1 P1 119.48(4) . . ?
O3 Ru1 H1 157(2) . . ?
O2 Ru1 H1 160(2) . . ?
P3 Ru1 H1 81(2) . . ?
O1 Ru1 H1 99.0(19) . . ?
P2 Ru1 H1 64(2) . . ?
P1 Ru1 H1 68(2) . . ?
C25 P1 C31 107.3(2) . . ?
C25 P1 C12 106.8(2) . . ?
C31 P1 C12 104.6(2) . . ?
C25 P1 Ru1 117.19(16) . . ?
C31 P1 Ru1 120.40(16) . . ?
C12 P1 Ru1 98.48(16) . . ?
C19 P2 C13 106.3(3) . . ?
C19 P2 C1 105.6(2) . . ?
C13 P2 C1 101.0(2) . . ?
C19 P2 Ru1 120.26(19) . . ?
C13 P2 Ru1 120.46(17) . . ?
C1 P2 Ru1 99.97(16) . . ?
C49 P3 C37 107.0(3) . . ?
C49 P3 C43 102.6(2) . . ?
C37 P3 C43 101.8(2) . . ?
C49 P3 Ru1 112.69(15) . . ?
C37 P3 Ru1 112.44(17) . . ?
C43 P3 Ru1 118.97(18) . . ?
C6 O1 C7 116.4(3) . . ?
C6 O1 Ru1 115.2(3) . . ?
C7 O1 Ru1 109.8(2) . . ?
O3 O2 Ru1 68.44(18) . . ?
O2 O3 Ru1 69.81(18) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 P2 118.4(3) . . ?
C2 C1 P2 123.1(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 O1 122.7(4) . . ?
C1 C6 O1 115.5(4) . . ?
C8 C7 C12 122.9(4) . . ?
C8 C7 O1 120.2(4) . . ?
C12 C7 O1 116.8(4) . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 118.4(4) . . ?
C11 C12 P1 124.5(4) . . ?
C7 C12 P1 116.5(4) . . ?
C18 C13 C14 118.7(5) . . ?
C18 C13 P2 120.2(4) . . ?
C14 C13 P2 120.6(4) . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 119.8(5) . . ?
C20 C19 P2 120.8(5) . . ?
C24 C19 P2 119.0(4) . . ?
C19 C20 C21 118.8(7) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.8(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 119.5(4) . . ?
C26 C25 P1 121.6(4) . . ?
C30 C25 P1 118.8(3) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 119.7(5) . . ?
C32 C31 P1 123.0(4) . . ?
C36 C31 P1 117.2(4) . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C37 C38 119.0(6) . . ?
C42 C37 P3 117.7(4) . . ?
C38 C37 P3 123.2(5) . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.7(7) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C48 C43 C44 118.6(5) . . ?
C48 C43 P3 123.7(4) . . ?
C44 C43 P3 117.7(4) . . ?
C45 C44 C43 120.7(6) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.6(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.5(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.1(5) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C54 118.2(5) . . ?
C50 C49 P3 121.7(4) . . ?
C54 C49 P3 119.8(4) . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.2(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.5(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C60 C55 C56 115.9(4) . . ?
C60 C55 B1 122.2(4) . . ?
C56 C55 B1 121.7(4) . . ?
C57 C56 C55 122.1(4) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 C61 119.2(4) . . ?
C56 C57 C61 120.2(4) . . ?
C59 C58 C57 117.9(5) . . ?
C59 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
C58 C59 C60 121.2(5) . . ?
C58 C59 C62 118.3(5) . . ?
C60 C59 C62 120.3(5) . . ?
C59 C60 C55 122.3(5) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
F2A C61 F3 121.0(8) . . ?
F2A C61 F1A 103.9(7) . . ?
F3 C61 F1A 78.0(7) . . ?
F2A C61 F1 79.5(7) . . ?
F3 C61 F1 105.4(6) . . ?
F1A C61 F1 29.9(6) . . ?
F2A C61 F3A 107.6(7) . . ?
F3 C61 F3A 26.6(5) . . ?
F1A C61 F3A 103.7(7) . . ?
F1 C61 F3A 128.2(7) . . ?
F2A C61 F2 27.2(5) . . ?
F3 C61 F2 106.6(6) . . ?
F1A C61 F2 126.1(8) . . ?
F1 C61 F2 105.9(7) . . ?
F3A C61 F2 85.9(7) . . ?
F2A C61 C57 116.5(7) . . ?
F3 C61 C57 115.8(5) . . ?
F1A C61 C57 113.5(8) . . ?
F1 C61 C57 110.8(5) . . ?
F3A C61 C57 110.6(7) . . ?
F2 C61 C57 111.7(5) . . ?
F5 C62 F6A 124.9(8) . . ?
F5 C62 F4 111.6(7) . . ?
F6A C62 F4 36.7(5) . . ?
F5 C62 F5A 52.3(7) . . ?
F6A C62 F5A 107.7(10) . . ?
F4 C62 F5A 130.4(11) . . ?
F5 C62 F4A 62.1(8) . . ?
F6A C62 F4A 102.4(8) . . ?
F4 C62 F4A 67.0(7) . . ?
F5A C62 F4A 113.9(10) . . ?
F5 C62 F6 100.3(7) . . ?
F6A C62 F6 62.9(6) . . ?
F4 C62 F6 98.3(7) . . ?
F5A C62 F6 52.2(8) . . ?
F4A C62 F6 146.8(10) . . ?
F5 C62 C59 117.8(5) . . ?
F6A C62 C59 117.3(7) . . ?
F4 C62 C59 116.5(7) . . ?
F5A C62 C59 111.1(10) . . ?
F4A C62 C59 104.3(10) . . ?
F6 C62 C59 109.0(7) . . ?
C68 C63 C64 115.3(4) . . ?
C68 C63 B1 124.0(4) . . ?
C64 C63 B1 120.5(4) . . ?
C65 C64 C63 122.6(4) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C66 C65 C64 120.4(5) . . ?
C66 C65 C69 119.0(5) . . ?
C64 C65 C69 120.5(4) . . ?
C67 C66 C65 118.3(5) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C66 C67 C68 120.9(5) . . ?
C66 C67 C70 120.0(5) . . ?
C68 C67 C70 119.1(5) . . ?
C67 C68 C63 122.3(5) . . ?
C67 C68 H68 118.9 . . ?
C63 C68 H68 118.9 . . ?
F7 C69 F9A 87.4(10) . . ?
F7 C69 F8A 119.5(10) . . ?
F9A C69 F8A 103.5(9) . . ?
F7 C69 F8 107.6(7) . . ?
F9A C69 F8 119.3(10) . . ?
F8A C69 F8 18.8(7) . . ?
F7 C69 F7A 19.8(9) . . ?
F9A C69 F7A 104.3(10) . . ?
F8A C69 F7A 104.6(10) . . ?
F8 C69 F7A 90.0(11) . . ?
F7 C69 F9 106.8(7) . . ?
F9A C69 F9 20.6(8) . . ?
F8A C69 F9 87.7(8) . . ?
F8 C69 F9 105.6(6) . . ?
F7A C69 F9 121.7(12) . . ?
F7 C69 C65 113.3(5) . . ?
F9A C69 C65 114.7(11) . . ?
F8A C69 C65 114.7(9) . . ?
F8 C69 C65 111.8(6) . . ?
F7A C69 C65 113.8(12) . . ?
F9 C69 C65 111.3(5) . . ?
F12A C70 F10 127.3(9) . . ?
F12A C70 F11A 105.4(9) . . ?
F10 C70 F11A 65.8(8) . . ?
F12A C70 F10A 106.9(9) . . ?
F10 C70 F10A 41.1(6) . . ?
F11A C70 F10A 105.4(9) . . ?
F12A C70 F12 37.8(5) . . ?
F10 C70 F12 109.0(7) . . ?
F11A C70 F12 132.9(9) . . ?
F10A C70 F12 74.1(7) . . ?
F12A C70 F11 65.3(7) . . ?
F10 C70 F11 105.5(7) . . ?
F11A C70 F11 44.7(6) . . ?
F10A C70 F11 134.5(9) . . ?
F12 C70 F11 101.6(6) . . ?
F12A C70 C67 115.7(8) . . ?
F10 C70 C67 115.5(5) . . ?
F11A C70 C67 111.4(9) . . ?
F10A C70 C67 111.4(8) . . ?
F12 C70 C67 112.2(5) . . ?
F11 C70 C67 111.9(5) . . ?
C76 C71 C72 115.9(4) . . ?
C76 C71 B1 123.4(4) . . ?
C72 C71 B1 120.2(4) . . ?
C73 C72 C71 121.8(4) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C74 C73 C72 121.4(4) . . ?
C74 C73 C77 120.2(4) . . ?
C72 C73 C77 118.3(4) . . ?
C73 C74 C75 117.4(4) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 H74 121.3 . . ?
C74 C75 C76 121.5(5) . . ?
C74 C75 C78 119.2(4) . . ?
C76 C75 C78 119.1(4) . . ?
C75 C76 C71 121.9(4) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
F15 C77 F14 106.0(5) . . ?
F15 C77 F13 106.6(5) . . ?
F14 C77 F13 105.3(5) . . ?
F15 C77 C73 113.5(5) . . ?
F14 C77 C73 112.6(4) . . ?
F13 C77 C73 112.3(4) . . ?
F18 C78 F16 107.2(5) . . ?
F18 C78 F17 105.8(5) . . ?
F16 C78 F17 104.9(5) . . ?
F18 C78 C75 112.2(5) . . ?
F16 C78 C75 113.5(5) . . ?
F17 C78 C75 112.6(5) . . ?
C80 C79 C84 115.4(4) . . ?
C80 C79 B1 120.5(4) . . ?
C84 C79 B1 123.6(4) . . ?
C81 C80 C79 122.8(5) . . ?
C81 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
C82 C81 C80 120.0(5) . . ?
C82 C81 C86 121.3(5) . . ?
C80 C81 C86 118.7(5) . . ?
C83 C82 C81 118.9(5) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 120.4(5) . . ?
C82 C83 C87 120.4(5) . . ?
C84 C83 C87 119.2(5) . . ?
C83 C84 C79 122.4(5) . . ?
C83 C84 H84 118.8 . . ?
C79 C84 H84 118.8 . . ?
F22 C86 F24 109.0(5) . . ?
F22 C86 F23 105.6(6) . . ?
F24 C86 F23 104.1(5) . . ?
F22 C86 C81 113.7(5) . . ?
F24 C86 C81 111.4(5) . . ?
F23 C86 C81 112.3(5) . . ?
F21 C87 F19 106.3(5) . . ?
F21 C87 F20 104.8(4) . . ?
F19 C87 F20 106.5(5) . . ?
F21 C87 C83 113.4(5) . . ?
F19 C87 C83 113.5(5) . . ?
F20 C87 C83 111.7(4) . . ?
C79 B1 C63 113.2(4) . . ?
C79 B1 C55 112.4(4) . . ?
C63 B1 C55 104.6(4) . . ?
C79 B1 C71 103.1(4) . . ?
C63 B1 C71 110.7(4) . . ?
C55 B1 C71 113.1(4) . . ?
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 O3 2.005(3) . ?
Ru1 O2 2.024(3) . ?
Ru1 P3 2.2867(13) . ?
Ru1 O1 2.298(3) . ?
Ru1 P2 2.3294(13) . ?
Ru1 P1 2.3477(13) . ?
Ru1 H1 1.600(5) . ?
P1 C25 1.808(5) . ?
P1 C31 1.812(5) . ?
P1 C12 1.822(5) . ?
P2 C19 1.817(5) . ?
P2 C13 1.818(6) . ?
P2 C1 1.834(5) . ?
P3 C49 1.819(5) . ?
P3 C37 1.825(6) . ?
P3 C43 1.829(5) . ?
F1 C61 1.340(8) . ?
F2 C61 1.366(7) . ?
F3 C61 1.309(7) . ?
F4 C62 1.288(8) . ?
F5 C62 1.264(8) . ?
F6 C62 1.439(10) . ?
F7 C69 1.302(7) . ?
F8 C69 1.343(9) . ?
F9 C69 1.353(8) . ?
F10 C70 1.274(8) . ?
F11 C70 1.340(8) . ?
F12 C70 1.335(7) . ?
F13 C77 1.328(6) . ?
F14 C77 1.328(6) . ?
F15 C77 1.317(6) . ?
F16 C78 1.339(6) . ?
F17 C78 1.344(7) . ?
F18 C78 1.324(7) . ?
F19 C87 1.332(7) . ?
F20 C87 1.345(6) . ?
F21 C87 1.328(7) . ?
F22 C86 1.303(7) . ?
F23 C86 1.357(8) . ?
F24 C86 1.328(7) . ?
F1A C61 1.326(10) . ?
F2A C61 1.303(9) . ?
F3A C61 1.353(10) . ?
F4A C62 1.342(11) . ?
F5A C62 1.298(11) . ?
F6A C62 1.273(9) . ?
F7A C69 1.343(13) . ?
F8A C69 1.332(11) . ?
F9A C69 1.327(12) . ?
F10A C70 1.306(11) . ?
F11A C70 1.293(11) . ?
F12A C70 1.274(10) . ?
O1 C6 1.418(5) . ?
O1 C7 1.422(5) . ?
O2 O3 1.436(5) . ?
C1 C6 1.384(7) . ?
C1 C2 1.396(6) . ?
C2 C3 1.395(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.370(6) . ?
C7 C12 1.386(7) . ?
C8 C9 1.388(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C13 C18 1.396(8) . ?
C13 C14 1.397(8) . ?
C14 C15 1.384(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.396(8) . ?
C19 C24 1.396(8) . ?
C20 C21 1.406(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 C30 1.389(7) . ?
C26 C27 1.387(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(7) . ?
C31 C36 1.396(7) . ?
C32 C33 1.402(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.390(8) . ?
C37 C38 1.401(8) . ?
C38 C39 1.405(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.386(8) . ?
C43 C44 1.396(7) . ?
C44 C45 1.382(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.399(7) . ?
C49 C54 1.405(8) . ?
C50 C51 1.391(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.388(7) . ?
C55 C56 1.401(6) . ?
C55 B1 1.643(7) . ?
C56 C57 1.390(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(7) . ?
C57 C61 1.489(7) . ?
C58 C59 1.381(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(7) . ?
C59 C62 1.496(9) . ?
C60 H60 0.9500 . ?
C63 C68 1.399(7) . ?
C63 C64 1.401(7) . ?
C63 B1 1.642(7) . ?
C64 C65 1.394(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(7) . ?
C65 C69 1.488(8) . ?
C66 C67 1.382(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(7) . ?
C67 C70 1.503(7) . ?
C68 H68 0.9500 . ?
C71 C76 1.396(7) . ?
C71 C72 1.406(6) . ?
C71 B1 1.647(7) . ?
C72 C73 1.396(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(7) . ?
C73 C77 1.496(7) . ?
C74 C75 1.388(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(7) . ?
C75 C78 1.493(7) . ?
C76 H76 0.9500 . ?
C79 C80 1.401(7) . ?
C79 C84 1.405(7) . ?
C79 B1 1.637(7) . ?
C80 C81 1.393(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.388(8) . ?
C81 C86 1.504(8) . ?
C82 C83 1.382(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(7) . ?
C83 C87 1.483(7) . ?
C84 H84 0.9500 . ?
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
O3 Ru1 P1 C25 163.1(2) . . . . ?
O2 Ru1 P1 C25 157.0(2) . . . . ?
P3 Ru1 P1 C25 -97.58(18) . . . . ?
O1 Ru1 P1 C25 81.75(19) . . . . ?
P2 Ru1 P1 C25 15.36(19) . . . . ?
O3 Ru1 P1 C31 -63.3(2) . . . . ?
O2 Ru1 P1 C31 -69.4(2) . . . . ?
P3 Ru1 P1 C31 35.99(19) . . . . ?
O1 Ru1 P1 C31 -144.7(2) . . . . ?
P2 Ru1 P1 C31 148.93(18) . . . . ?
O3 Ru1 P1 C12 49.15(18) . . . . ?
O2 Ru1 P1 C12 43.0(2) . . . . ?
P3 Ru1 P1 C12 148.48(15) . . . . ?
O1 Ru1 P1 C12 -32.19(17) . . . . ?
P2 Ru1 P1 C12 -98.58(15) . . . . ?
O3 Ru1 P2 C19 156.2(3) . . . . ?
O2 Ru1 P2 C19 132.6(2) . . . . ?
P3 Ru1 P2 C19 38.3(2) . . . . ?
O1 Ru1 P2 C19 -141.5(2) . . . . ?
P1 Ru1 P2 C19 -75.6(2) . . . . ?
O3 Ru1 P2 C13 20.1(3) . . . . ?
O2 Ru1 P2 C13 -3.5(2) . . . . ?
P3 Ru1 P2 C13 -97.8(2) . . . . ?
O1 Ru1 P2 C13 82.4(2) . . . . ?
P1 Ru1 P2 C13 148.3(2) . . . . ?
O3 Ru1 P2 C1 -89.0(2) . . . . ?
O2 Ru1 P2 C1 -112.66(18) . . . . ?
P3 Ru1 P2 C1 153.03(16) . . . . ?
O1 Ru1 P2 C1 -26.78(17) . . . . ?
P1 Ru1 P2 C1 39.18(17) . . . . ?
O3 Ru1 P3 C49 132.1(2) . . . . ?
O2 Ru1 P3 C49 173.5(2) . . . . ?
O1 Ru1 P3 C49 -70(8) . . . . ?
P2 Ru1 P3 C49 -85.3(2) . . . . ?
P1 Ru1 P3 C49 39.6(2) . . . . ?
O3 Ru1 P3 C37 -106.8(2) . . . . ?
O2 Ru1 P3 C37 -65.5(2) . . . . ?
O1 Ru1 P3 C37 51(8) . . . . ?
P2 Ru1 P3 C37 35.74(19) . . . . ?
P1 Ru1 P3 C37 160.63(19) . . . . ?
O3 Ru1 P3 C43 12.0(2) . . . . ?
O2 Ru1 P3 C43 53.4(2) . . . . ?
O1 Ru1 P3 C43 170(35) . . . . ?
P2 Ru1 P3 C43 154.6(2) . . . . ?
P1 Ru1 P3 C43 -80.5(2) . . . . ?
O3 Ru1 O1 C6 177.2(3) . . . . ?
O2 Ru1 O1 C6 135.8(3) . . . . ?
P3 Ru1 O1 C6 19(8) . . . . ?
P2 Ru1 O1 C6 34.6(3) . . . . ?
P1 Ru1 O1 C6 -90.4(3) . . . . ?
O3 Ru1 O1 C7 -49.1(3) . . . . ?
O2 Ru1 O1 C7 -90.5(3) . . . . ?
P3 Ru1 O1 C7 153(7) . . . . ?
P2 Ru1 O1 C7 168.3(3) . . . . ?
P1 Ru1 O1 C7 43.3(2) . . . . ?
P3 Ru1 O2 O3 -101.37(18) . . . . ?
O1 Ru1 O2 O3 79.24(19) . . . . ?
P2 Ru1 O2 O3 155.85(17) . . . . ?
P1 Ru1 O2 O3 9.2(2) . . . . ?
P3 Ru1 O3 O2 82.75(18) . . . . ?
O1 Ru1 O3 O2 -97.0(2) . . . . ?
P2 Ru1 O3 O2 -36.3(2) . . . . ?
P1 Ru1 O3 O2 -173.14(18) . . . . ?
C19 P2 C1 C6 150.6(4) . . . . ?
C13 P2 C1 C6 -98.8(4) . . . . ?
Ru1 P2 C1 C6 25.2(4) . . . . ?
C19 P2 C1 C2 -32.1(5) . . . . ?
C13 P2 C1 C2 78.5(5) . . . . ?
Ru1 P2 C1 C2 -157.5(4) . . . . ?
C6 C1 C2 C3 -3.7(8) . . . . ?
P2 C1 C2 C3 179.0(4) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C4 C5 C6 O1 179.5(4) . . . . ?
C2 C1 C6 C5 2.6(7) . . . . ?
P2 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 O1 -177.2(4) . . . . ?
P2 C1 C6 O1 0.3(6) . . . . ?
C7 O1 C6 C5 21.2(6) . . . . ?
Ru1 O1 C6 C5 151.8(4) . . . . ?
C7 O1 C6 C1 -159.0(4) . . . . ?
Ru1 O1 C6 C1 -28.4(5) . . . . ?
C6 O1 C7 C8 -90.4(5) . . . . ?
Ru1 O1 C7 C8 136.5(4) . . . . ?
C6 O1 C7 C12 93.0(5) . . . . ?
Ru1 O1 C7 C12 -40.1(4) . . . . ?
C12 C7 C8 C9 -2.4(7) . . . . ?
O1 C7 C8 C9 -178.7(4) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 C11 3.9(8) . . . . ?
C9 C10 C11 C12 -3.0(8) . . . . ?
C10 C11 C12 C7 -0.5(7) . . . . ?
C10 C11 C12 P1 170.7(4) . . . . ?
C8 C7 C12 C11 3.2(7) . . . . ?
O1 C7 C12 C11 179.7(4) . . . . ?
C8 C7 C12 P1 -168.6(4) . . . . ?
O1 C7 C12 P1 7.8(5) . . . . ?
C25 P1 C12 C11 92.7(4) . . . . ?
C31 P1 C12 C11 -20.9(5) . . . . ?
Ru1 P1 C12 C11 -145.5(4) . . . . ?
C25 P1 C12 C7 -96.0(4) . . . . ?
C31 P1 C12 C7 150.4(4) . . . . ?
Ru1 P1 C12 C7 25.8(4) . . . . ?
C19 P2 C13 C18 -155.9(4) . . . . ?
C1 P2 C13 C18 94.1(5) . . . . ?
Ru1 P2 C13 C18 -14.5(5) . . . . ?
C19 P2 C13 C14 32.7(5) . . . . ?
C1 P2 C13 C14 -77.3(5) . . . . ?
Ru1 P2 C13 C14 174.1(4) . . . . ?
C18 C13 C14 C15 0.7(9) . . . . ?
P2 C13 C14 C15 172.2(5) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
C14 C15 C16 C17 -0.3(11) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C16 C17 C18 C13 0.7(10) . . . . ?
C14 C13 C18 C17 -1.0(8) . . . . ?
P2 C13 C18 C17 -172.6(5) . . . . ?
C13 P2 C19 C20 40.9(5) . . . . ?
C1 P2 C19 C20 147.7(5) . . . . ?
Ru1 P2 C19 C20 -100.5(5) . . . . ?
C13 P2 C19 C24 -147.2(4) . . . . ?
C1 P2 C19 C24 -40.5(5) . . . . ?
Ru1 P2 C19 C24 71.3(5) . . . . ?
C24 C19 C20 C21 1.0(9) . . . . ?
P2 C19 C20 C21 172.7(5) . . . . ?
C19 C20 C21 C22 -1.8(11) . . . . ?
C20 C21 C22 C23 1.7(12) . . . . ?
C21 C22 C23 C24 -0.6(11) . . . . ?
C22 C23 C24 C19 -0.3(9) . . . . ?
C20 C19 C24 C23 0.1(8) . . . . ?
P2 C19 C24 C23 -171.8(4) . . . . ?
C31 P1 C25 C26 113.0(4) . . . . ?
C12 P1 C25 C26 1.3(5) . . . . ?
Ru1 P1 C25 C26 -107.9(4) . . . . ?
C31 P1 C25 C30 -69.5(5) . . . . ?
C12 P1 C25 C30 178.8(4) . . . . ?
Ru1 P1 C25 C30 69.7(4) . . . . ?
C30 C25 C26 C27 -1.5(8) . . . . ?
P1 C25 C26 C27 176.1(4) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C27 C28 C29 C30 -0.5(9) . . . . ?
C28 C29 C30 C25 0.5(9) . . . . ?
C26 C25 C30 C29 0.5(8) . . . . ?
P1 C25 C30 C29 -177.2(4) . . . . ?
C25 P1 C31 C32 1.9(5) . . . . ?
C12 P1 C31 C32 115.1(5) . . . . ?
Ru1 P1 C31 C32 -135.7(4) . . . . ?
C25 P1 C31 C36 -179.1(4) . . . . ?
C12 P1 C31 C36 -65.9(4) . . . . ?
Ru1 P1 C31 C36 43.3(4) . . . . ?
C36 C31 C32 C33 -1.3(8) . . . . ?
P1 C31 C32 C33 177.7(4) . . . . ?
C31 C32 C33 C34 -0.9(9) . . . . ?
C32 C33 C34 C35 2.1(9) . . . . ?
C33 C34 C35 C36 -0.9(9) . . . . ?
C34 C35 C36 C31 -1.4(8) . . . . ?
C32 C31 C36 C35 2.5(8) . . . . ?
P1 C31 C36 C35 -176.6(4) . . . . ?
C49 P3 C37 C42 165.3(4) . . . . ?
C43 P3 C37 C42 -87.5(4) . . . . ?
Ru1 P3 C37 C42 41.0(5) . . . . ?
C49 P3 C37 C38 -18.1(5) . . . . ?
C43 P3 C37 C38 89.2(5) . . . . ?
Ru1 P3 C37 C38 -142.3(4) . . . . ?
C42 C37 C38 C39 -0.7(9) . . . . ?
P3 C37 C38 C39 -177.3(5) . . . . ?
C37 C38 C39 C40 0.5(11) . . . . ?
C38 C39 C40 C41 -0.3(12) . . . . ?
C39 C40 C41 C42 0.2(12) . . . . ?
C40 C41 C42 C37 -0.3(10) . . . . ?
C38 C37 C42 C41 0.6(8) . . . . ?
P3 C37 C42 C41 177.4(5) . . . . ?
C49 P3 C43 C48 -132.3(5) . . . . ?
C37 P3 C43 C48 117.0(5) . . . . ?
Ru1 P3 C43 C48 -7.2(6) . . . . ?
C49 P3 C43 C44 48.7(5) . . . . ?
C37 P3 C43 C44 -62.0(5) . . . . ?
Ru1 P3 C43 C44 173.8(4) . . . . ?
C48 C43 C44 C45 1.2(9) . . . . ?
P3 C43 C44 C45 -179.7(5) . . . . ?
C43 C44 C45 C46 -0.4(11) . . . . ?
C44 C45 C46 C47 0.4(10) . . . . ?
C45 C46 C47 C48 -1.2(9) . . . . ?
C44 C43 C48 C47 -2.0(9) . . . . ?
P3 C43 C48 C47 179.0(4) . . . . ?
C46 C47 C48 C43 2.0(9) . . . . ?
C37 P3 C49 C50 -43.8(5) . . . . ?
C43 P3 C49 C50 -150.5(4) . . . . ?
Ru1 P3 C49 C50 80.3(4) . . . . ?
C37 P3 C49 C54 142.9(4) . . . . ?
C43 P3 C49 C54 36.2(4) . . . . ?
Ru1 P3 C49 C54 -93.0(4) . . . . ?
C54 C49 C50 C51 0.2(7) . . . . ?
P3 C49 C50 C51 -173.2(4) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
C50 C51 C52 C53 -0.8(8) . . . . ?
C51 C52 C53 C54 -0.7(8) . . . . ?
C52 C53 C54 C49 2.0(8) . . . . ?
C50 C49 C54 C53 -1.7(7) . . . . ?
P3 C49 C54 C53 171.8(4) . . . . ?
C60 C55 C56 C57 0.4(7) . . . . ?
B1 C55 C56 C57 -174.1(4) . . . . ?
C55 C56 C57 C58 -1.0(8) . . . . ?
C55 C56 C57 C61 178.4(5) . . . . ?
C56 C57 C58 C59 0.7(8) . . . . ?
C61 C57 C58 C59 -178.7(5) . . . . ?
C57 C58 C59 C60 0.1(9) . . . . ?
C57 C58 C59 C62 -175.1(6) . . . . ?
C58 C59 C60 C55 -0.6(9) . . . . ?
C62 C59 C60 C55 174.4(6) . . . . ?
C56 C55 C60 C59 0.4(8) . . . . ?
B1 C55 C60 C59 174.9(5) . . . . ?
C58 C57 C61 F2A -174.7(6) . . . . ?
C56 C57 C61 F2A 5.9(8) . . . . ?
C58 C57 C61 F3 -23.0(9) . . . . ?
C56 C57 C61 F3 157.6(7) . . . . ?
C58 C57 C61 F1A 64.7(8) . . . . ?
C56 C57 C61 F1A -114.7(7) . . . . ?
C58 C57 C61 F1 96.9(8) . . . . ?
C56 C57 C61 F1 -82.5(8) . . . . ?
C58 C57 C61 F3A -51.4(8) . . . . ?
C56 C57 C61 F3A 129.2(6) . . . . ?
C58 C57 C61 F2 -145.3(6) . . . . ?
C56 C57 C61 F2 35.3(8) . . . . ?
C58 C59 C62 F5 -169.0(7) . . . . ?
C60 C59 C62 F5 15.8(11) . . . . ?
C58 C59 C62 F6A 9.0(11) . . . . ?
C60 C59 C62 F6A -166.2(8) . . . . ?
C58 C59 C62 F4 -32.3(11) . . . . ?
C60 C59 C62 F4 152.5(8) . . . . ?
C58 C59 C62 F5A 133.5(9) . . . . ?
C60 C59 C62 F5A -41.7(12) . . . . ?
C58 C59 C62 F4A -103.4(9) . . . . ?
C60 C59 C62 F4A 81.4(10) . . . . ?
C58 C59 C62 F6 77.7(9) . . . . ?
C60 C59 C62 F6 -97.5(8) . . . . ?
C68 C63 C64 C65 3.5(7) . . . . ?
B1 C63 C64 C65 179.1(4) . . . . ?
C63 C64 C65 C66 0.5(8) . . . . ?
C63 C64 C65 C69 179.2(5) . . . . ?
C64 C65 C66 C67 -3.1(8) . . . . ?
C69 C65 C66 C67 178.1(5) . . . . ?
C65 C66 C67 C68 1.7(8) . . . . ?
C65 C66 C67 C70 -177.9(5) . . . . ?
C66 C67 C68 C63 2.6(8) . . . . ?
C70 C67 C68 C63 -177.8(5) . . . . ?
C64 C63 C68 C67 -5.1(7) . . . . ?
B1 C63 C68 C67 179.6(4) . . . . ?
C66 C65 C69 F7 173.9(7) . . . . ?
C64 C65 C69 F7 -4.9(10) . . . . ?
C66 C65 C69 F9A 75.6(10) . . . . ?
C64 C65 C69 F9A -103.2(9) . . . . ?
C66 C65 C69 F8A -44.1(10) . . . . ?
C64 C65 C69 F8A 137.2(8) . . . . ?
C66 C65 C69 F8 -64.3(8) . . . . ?
C64 C65 C69 F8 117.0(7) . . . . ?
C66 C65 C69 F7A -164.5(9) . . . . ?
C64 C65 C69 F7A 16.8(11) . . . . ?
C66 C65 C69 F9 53.5(8) . . . . ?
C64 C65 C69 F9 -125.3(6) . . . . ?
C66 C67 C70 F12A -166.8(8) . . . . ?
C68 C67 C70 F12A 13.6(10) . . . . ?
C66 C67 C70 F10 0.3(10) . . . . ?
C68 C67 C70 F10 -179.3(8) . . . . ?
C66 C67 C70 F11A 72.8(10) . . . . ?
C68 C67 C70 F11A -106.8(9) . . . . ?
C66 C67 C70 F10A -44.5(9) . . . . ?
C68 C67 C70 F10A 135.9(8) . . . . ?
C66 C67 C70 F12 -125.5(7) . . . . ?
C68 C67 C70 F12 55.0(8) . . . . ?
C66 C67 C70 F11 121.1(7) . . . . ?
C68 C67 C70 F11 -58.5(8) . . . . ?
C76 C71 C72 C73 2.8(7) . . . . ?
B1 C71 C72 C73 174.8(4) . . . . ?
C71 C72 C73 C74 -1.9(7) . . . . ?
C71 C72 C73 C77 -178.5(4) . . . . ?
C72 C73 C74 C75 0.3(7) . . . . ?
C77 C73 C74 C75 176.8(5) . . . . ?
C73 C74 C75 C76 0.4(7) . . . . ?
C73 C74 C75 C78 -175.4(5) . . . . ?
C74 C75 C76 C71 0.7(8) . . . . ?
C78 C75 C76 C71 176.5(5) . . . . ?
C72 C71 C76 C75 -2.2(7) . . . . ?
B1 C71 C76 C75 -173.9(4) . . . . ?
C74 C73 C77 F15 20.8(7) . . . . ?
C72 C73 C77 F15 -162.6(5) . . . . ?
C74 C73 C77 F14 141.1(5) . . . . ?
C72 C73 C77 F14 -42.2(7) . . . . ?
C74 C73 C77 F13 -100.2(6) . . . . ?
C72 C73 C77 F13 76.4(6) . . . . ?
C74 C75 C78 F18 109.6(6) . . . . ?
C76 C75 C78 F18 -66.3(6) . . . . ?
C74 C75 C78 F16 -12.1(8) . . . . ?
C76 C75 C78 F16 171.9(5) . . . . ?
C74 C75 C78 F17 -131.2(5) . . . . ?
C76 C75 C78 F17 52.9(7) . . . . ?
C84 C79 C80 C81 0.5(7) . . . . ?
B1 C79 C80 C81 173.0(4) . . . . ?
C79 C80 C81 C82 1.5(8) . . . . ?
C79 C80 C81 C86 -179.7(5) . . . . ?
C80 C81 C82 C83 -1.9(7) . . . . ?
C86 C81 C82 C83 179.3(5) . . . . ?
C81 C82 C83 C84 0.4(7) . . . . ?
C81 C82 C83 C87 -179.2(5) . . . . ?
C82 C83 C84 C79 1.7(7) . . . . ?
C87 C83 C84 C79 -178.8(4) . . . . ?
C80 C79 C84 C83 -2.1(7) . . . . ?
B1 C79 C84 C83 -174.3(4) . . . . ?
C82 C81 C86 F22 -11.8(9) . . . . ?
C80 C81 C86 F22 169.4(5) . . . . ?
C82 C81 C86 F24 111.9(6) . . . . ?
C80 C81 C86 F24 -66.9(7) . . . . ?
C82 C81 C86 F23 -131.7(5) . . . . ?
C80 C81 C86 F23 49.5(7) . . . . ?
C82 C83 C87 F21 -25.4(7) . . . . ?
C84 C83 C87 F21 155.0(4) . . . . ?
C82 C83 C87 F19 -146.8(5) . . . . ?
C84 C83 C87 F19 33.6(7) . . . . ?
C82 C83 C87 F20 92.7(6) . . . . ?
C84 C83 C87 F20 -86.8(6) . . . . ?
C80 C79 B1 C63 162.9(4) . . . . ?
C84 C79 B1 C63 -25.2(6) . . . . ?
C80 C79 B1 C55 44.6(6) . . . . ?
C84 C79 B1 C55 -143.5(4) . . . . ?
C80 C79 B1 C71 -77.5(5) . . . . ?
C84 C79 B1 C71 94.4(5) . . . . ?
C68 C63 B1 C79 -33.1(6) . . . . ?
C64 C63 B1 C79 151.7(4) . . . . ?
C68 C63 B1 C55 89.5(5) . . . . ?
C64 C63 B1 C55 -85.6(5) . . . . ?
C68 C63 B1 C71 -148.3(4) . . . . ?
C64 C63 B1 C71 36.5(6) . . . . ?
C60 C55 B1 C79 32.3(6) . . . . ?
C56 C55 B1 C79 -153.6(4) . . . . ?
C60 C55 B1 C63 -90.9(5) . . . . ?
C56 C55 B1 C63 83.2(5) . . . . ?
C60 C55 B1 C71 148.5(5) . . . . ?
C56 C55 B1 C71 -37.3(6) . . . . ?
C76 C71 B1 C79 85.9(5) . . . . ?
C72 C71 B1 C79 -85.4(5) . . . . ?
C76 C71 B1 C63 -152.7(4) . . . . ?
C72 C71 B1 C63 35.9(6) . . . . ?
C76 C71 B1 C55 -35.7(6) . . . . ?
C72 C71 B1 C55 153.0(4) . . . . ?
